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 3mr8_1_O DATA FIRST_RESID 2 DATA SEQUENCE PITKEEKQKV IQEFARFPGD TGSTEVQVAL LTLRINRLSE HLKVHKKDHH DATA SEQUENCE SHRGLLMMVG QRRRLLRYLQ REDPERYRAL IEKLGIRG 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.280 177.300 -0.033 0.000 1.155 2 P CA 0.000 63.073 63.100 -0.044 0.000 0.800 2 P CB 0.000 31.672 31.700 -0.047 0.000 0.726 3 I N 0.276 120.826 120.570 -0.034 0.000 2.668 3 I HA 0.314 4.484 4.170 -0.000 0.000 0.285 3 I C 0.703 176.806 176.117 -0.023 0.000 1.168 3 I CA -0.125 61.158 61.300 -0.028 0.000 1.424 3 I CB 0.034 38.015 38.000 -0.031 0.000 1.377 3 I HN 0.404 nan 8.210 nan 0.000 0.560 4 T N 3.588 118.131 114.554 -0.018 0.000 2.853 4 T HA 0.102 4.452 4.350 -0.000 0.000 0.298 4 T C 1.267 175.959 174.700 -0.015 0.000 0.978 4 T CA -0.720 61.371 62.100 -0.015 0.000 1.152 4 T CB 1.132 69.994 68.868 -0.011 0.000 0.914 4 T HN 0.856 nan 8.240 nan 0.000 0.539 5 K N 3.268 123.660 120.400 -0.014 0.000 2.218 5 K HA -0.262 4.058 4.320 -0.000 0.000 0.205 5 K C 1.574 178.168 176.600 -0.010 0.000 1.046 5 K CA 1.813 58.092 56.287 -0.013 0.000 0.933 5 K CB -0.490 32.003 32.500 -0.012 0.000 0.728 5 K HN 0.886 nan 8.250 nan 0.000 0.454 6 E N 1.272 121.467 120.200 -0.008 0.000 2.007 6 E HA -0.237 4.113 4.350 -0.000 0.000 0.194 6 E C 2.099 178.697 176.600 -0.005 0.000 0.999 6 E CA 1.390 57.787 56.400 -0.006 0.000 0.811 6 E CB -0.140 29.558 29.700 -0.004 0.000 0.762 6 E HN 0.533 nan 8.360 nan 0.000 0.450 7 E N 0.463 120.660 120.200 -0.005 0.000 2.204 7 E HA -0.225 4.125 4.350 -0.000 0.000 0.195 7 E C 2.080 178.677 176.600 -0.006 0.000 0.990 7 E CA 0.926 57.324 56.400 -0.003 0.000 0.821 7 E CB -0.011 29.687 29.700 -0.004 0.000 0.750 7 E HN 0.149 nan 8.360 nan 0.000 0.477 8 K N 0.113 120.506 120.400 -0.012 0.000 2.063 8 K HA -0.225 4.095 4.320 -0.000 0.000 0.208 8 K C 2.164 178.756 176.600 -0.012 0.000 1.048 8 K CA 1.522 57.799 56.287 -0.018 0.000 0.928 8 K CB 0.088 32.575 32.500 -0.020 0.000 0.713 8 K HN 0.089 nan 8.250 nan 0.000 0.442 9 Q N 0.561 120.356 119.800 -0.008 0.000 2.172 9 Q HA -0.124 4.216 4.340 -0.000 0.000 0.200 9 Q C 1.916 177.918 176.000 0.004 0.000 0.964 9 Q CA 1.126 56.926 55.803 -0.005 0.000 0.855 9 Q CB -0.011 28.723 28.738 -0.006 0.000 0.918 9 Q HN 0.365 nan 8.270 nan 0.000 0.444 10 K N 0.458 120.863 120.400 0.008 0.000 2.063 10 K HA -0.113 4.207 4.320 -0.000 0.000 0.208 10 K C 1.879 178.505 176.600 0.042 0.000 1.048 10 K CA 1.275 57.573 56.287 0.019 0.000 0.928 10 K CB 0.178 32.688 32.500 0.016 0.000 0.713 10 K HN -0.003 nan 8.250 nan 0.000 0.442 11 V N 1.511 121.451 119.914 0.043 0.000 2.548 11 V HA -0.190 3.930 4.120 -0.000 0.000 0.249 11 V C 2.199 178.363 176.094 0.116 0.000 1.055 11 V CA 1.294 63.646 62.300 0.086 0.000 1.065 11 V CB -0.346 31.479 31.823 0.004 0.000 0.681 11 V HN 0.309 nan 8.190 nan 0.000 0.462 12 I N -0.097 120.502 120.570 0.048 0.000 2.179 12 I HA -0.250 3.920 4.170 -0.000 0.000 0.242 12 I C 2.763 178.900 176.117 0.032 0.000 1.088 12 I CA 1.379 62.697 61.300 0.031 0.000 1.357 12 I CB -0.434 37.560 38.000 -0.010 0.000 1.051 12 I HN 0.331 nan 8.210 nan 0.000 0.409 13 Q N 0.538 120.350 119.800 0.021 0.000 2.079 13 Q HA -0.181 4.159 4.340 -0.000 0.000 0.200 13 Q C 2.048 178.053 176.000 0.009 0.000 0.974 13 Q CA 1.192 56.995 55.803 -0.000 0.000 0.840 13 Q CB -0.390 28.347 28.738 -0.002 0.000 0.898 13 Q HN 0.508 nan 8.270 nan 0.000 0.430 14 E N -0.435 119.805 120.200 0.067 0.000 2.265 14 E HA -0.055 4.295 4.350 -0.000 0.000 0.196 14 E C -0.247 176.314 176.600 -0.065 0.000 0.996 14 E CA 0.541 56.974 56.400 0.054 0.000 0.832 14 E CB 0.101 29.923 29.700 0.203 0.000 0.756 14 E HN 0.162 nan 8.360 nan 0.000 0.491 15 F N -0.441 119.482 119.950 -0.044 0.000 2.771 15 F HA 0.496 5.023 4.527 -0.000 0.000 0.365 15 F C 0.148 175.906 175.800 -0.069 0.000 1.169 15 F CA -0.525 57.448 58.000 -0.045 0.000 1.093 15 F CB 1.516 40.493 39.000 -0.037 0.000 1.363 15 F HN -0.170 nan 8.300 nan 0.000 0.496 16 A N 2.677 125.496 122.820 -0.003 0.000 2.457 16 A HA 0.768 5.088 4.320 -0.000 0.000 0.305 16 A C -0.394 177.150 177.584 -0.066 0.000 1.110 16 A CA -0.910 51.081 52.037 -0.076 0.000 0.616 16 A CB 1.226 20.120 19.000 -0.177 0.000 1.371 16 A HN 0.443 nan 8.150 nan 0.000 0.525 17 R N -0.575 119.874 120.500 -0.085 0.000 2.539 17 R HA 0.394 4.734 4.340 -0.000 0.000 0.342 17 R C -0.638 175.813 176.300 0.251 0.000 0.941 17 R CA 0.777 56.937 56.100 0.099 0.000 1.146 17 R CB 0.061 30.491 30.300 0.216 0.000 1.541 17 R HN 1.170 nan 8.270 nan 0.000 0.525 18 F N -1.286 118.671 119.950 0.011 0.000 2.746 18 F HA 0.605 5.132 4.527 0.000 0.000 0.311 18 F C -3.177 172.630 175.800 0.012 0.000 1.135 18 F CA -2.597 55.408 58.000 0.009 0.000 0.954 18 F CB 0.228 39.234 39.000 0.011 0.000 1.276 18 F HN -0.314 nan 8.300 nan 0.000 0.440 19 P HA 0.342 nan 4.420 nan 0.000 0.264 19 P C 0.715 178.036 177.300 0.034 0.000 1.179 19 P CA 2.031 65.160 63.100 0.047 0.000 0.763 19 P CB 0.648 32.405 31.700 0.095 0.000 0.806 20 G N 3.101 111.872 108.800 -0.048 0.000 3.127 20 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.280 20 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.280 20 G C 0.160 174.935 174.900 -0.209 0.000 1.491 20 G CA 0.443 45.513 45.100 -0.049 0.000 1.029 20 G HN 0.702 nan 8.290 nan 0.000 0.582 21 D N 0.847 121.033 120.400 -0.358 0.000 2.686 21 D HA -0.143 4.497 4.640 -0.000 0.000 0.235 21 D C 1.169 177.345 176.300 -0.206 0.000 1.160 21 D CA 2.421 56.090 54.000 -0.552 0.000 0.645 21 D CB -1.478 38.658 40.800 -1.107 0.000 1.039 21 D HN 1.610 nan 8.370 nan 0.000 0.423 22 T N -0.935 113.572 114.554 -0.078 0.000 3.667 22 T HA 0.493 4.843 4.350 -0.000 0.000 0.240 22 T C 0.787 175.477 174.700 -0.017 0.000 0.919 22 T CA 0.137 62.213 62.100 -0.040 0.000 0.928 22 T CB 0.188 69.047 68.868 -0.014 0.000 1.151 22 T HN 0.786 nan 8.240 nan 0.000 0.644 23 G N -0.421 108.367 108.800 -0.020 0.000 1.787 23 G HA2 0.399 4.359 3.960 -0.000 0.000 0.235 23 G HA3 0.399 4.359 3.960 -0.000 0.000 0.235 23 G C -1.000 173.915 174.900 0.024 0.000 1.736 23 G CA -0.336 44.766 45.100 0.003 0.000 0.927 23 G HN 0.624 nan 8.290 nan 0.000 0.646 24 S N 0.592 116.307 115.700 0.025 0.000 2.567 24 S HA 0.704 5.174 4.470 -0.000 0.000 0.270 24 S C 1.630 176.270 174.600 0.067 0.000 1.152 24 S CA 0.978 59.214 58.200 0.059 0.000 0.835 24 S CB 1.095 64.334 63.200 0.065 0.000 1.115 24 S HN 1.821 nan 8.310 nan 0.000 0.459 25 T N 0.929 115.547 114.554 0.107 0.000 2.699 25 T HA -0.139 4.211 4.350 -0.000 0.000 0.268 25 T C 1.277 176.041 174.700 0.106 0.000 1.036 25 T CA 1.801 63.978 62.100 0.128 0.000 1.147 25 T CB -0.622 68.386 68.868 0.233 0.000 0.862 25 T HN 0.652 nan 8.240 nan 0.000 0.446 26 E N 1.020 121.288 120.200 0.114 0.000 2.031 26 E HA -0.051 4.299 4.350 -0.000 0.000 0.193 26 E C 2.630 179.286 176.600 0.092 0.000 0.994 26 E CA 1.154 57.630 56.400 0.127 0.000 0.800 26 E CB -0.725 29.064 29.700 0.149 0.000 0.752 26 E HN 0.502 nan 8.360 nan 0.000 0.447 27 V N 1.886 121.838 119.914 0.064 0.000 2.270 27 V HA -0.267 3.853 4.120 -0.000 0.000 0.245 27 V C 2.505 178.585 176.094 -0.023 0.000 1.043 27 V CA 1.887 64.201 62.300 0.022 0.000 1.014 27 V CB -0.710 31.113 31.823 0.000 0.000 0.645 27 V HN 0.225 nan 8.190 nan 0.000 0.447 28 Q N -0.336 119.459 119.800 -0.008 0.000 2.061 28 Q HA -0.180 4.160 4.340 -0.000 0.000 0.204 28 Q C 2.388 178.365 176.000 -0.038 0.000 0.984 28 Q CA 1.907 57.698 55.803 -0.020 0.000 0.846 28 Q CB -0.486 28.250 28.738 -0.003 0.000 0.902 28 Q HN 0.520 nan 8.270 nan 0.000 0.421 29 V N 1.197 121.093 119.914 -0.029 0.000 2.255 29 V HA -0.339 3.781 4.120 -0.000 0.000 0.247 29 V C 2.335 178.356 176.094 -0.121 0.000 1.051 29 V CA 2.032 64.302 62.300 -0.049 0.000 1.018 29 V CB -1.080 30.731 31.823 -0.020 0.000 0.641 29 V HN 0.465 nan 8.190 nan 0.000 0.445 30 A N -0.344 122.354 122.820 -0.203 0.000 1.908 30 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 30 A C 2.176 179.621 177.584 -0.231 0.000 1.181 30 A CA 2.307 54.127 52.037 -0.361 0.000 0.627 30 A CB -0.676 17.913 19.000 -0.686 0.000 0.818 30 A HN 0.490 nan 8.150 nan 0.000 0.445 31 L N -0.095 121.036 121.223 -0.153 0.000 1.989 31 L HA -0.159 4.181 4.340 -0.000 0.000 0.211 31 L C 2.312 179.130 176.870 -0.085 0.000 1.071 31 L CA 1.965 56.744 54.840 -0.101 0.000 0.749 31 L CB -0.542 41.477 42.059 -0.067 0.000 0.890 31 L HN 0.416 nan 8.230 nan 0.000 0.431 32 L N -1.146 120.033 121.223 -0.074 0.000 2.083 32 L HA -0.204 4.136 4.340 -0.000 0.000 0.209 32 L C 2.379 179.208 176.870 -0.068 0.000 1.083 32 L CA 1.693 56.497 54.840 -0.060 0.000 0.752 32 L CB -1.222 40.810 42.059 -0.045 0.000 0.899 32 L HN 0.306 nan 8.230 nan 0.000 0.433 33 T N 0.351 114.851 114.554 -0.089 0.000 2.720 33 T HA -0.203 4.147 4.350 -0.000 0.000 0.268 33 T C 1.832 176.483 174.700 -0.082 0.000 1.037 33 T CA 1.402 63.447 62.100 -0.091 0.000 1.144 33 T CB -0.232 68.561 68.868 -0.126 0.000 0.864 33 T HN 0.111 nan 8.240 nan 0.000 0.444 34 L N 1.115 122.283 121.223 -0.092 0.000 2.027 34 L HA 0.113 4.453 4.340 -0.000 0.000 0.206 34 L C 2.474 179.312 176.870 -0.053 0.000 1.074 34 L CA 1.723 56.519 54.840 -0.073 0.000 0.745 34 L CB -0.519 41.493 42.059 -0.078 0.000 0.898 34 L HN 0.039 nan 8.230 nan 0.000 0.433 35 R N -0.661 119.807 120.500 -0.053 0.000 2.148 35 R HA -0.079 4.261 4.340 -0.000 0.000 0.227 35 R C 2.280 178.556 176.300 -0.040 0.000 1.103 35 R CA 1.258 57.331 56.100 -0.045 0.000 0.983 35 R CB -0.238 30.035 30.300 -0.046 0.000 0.874 35 R HN 0.443 nan 8.270 nan 0.000 0.451 36 I N 0.733 121.277 120.570 -0.043 0.000 2.226 36 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 36 I C 1.474 177.574 176.117 -0.028 0.000 1.100 36 I CA 1.618 62.895 61.300 -0.038 0.000 1.374 36 I CB -0.296 37.679 38.000 -0.043 0.000 1.057 36 I HN 0.356 nan 8.210 nan 0.000 0.413 37 N N 0.000 118.683 118.700 -0.029 0.000 2.270 37 N HA -0.085 4.655 4.740 -0.000 0.000 0.181 37 N C 1.961 177.468 175.510 -0.005 0.000 1.016 37 N CA 0.460 53.499 53.050 -0.018 0.000 0.870 37 N CB 0.063 38.536 38.487 -0.024 0.000 0.979 37 N HN 0.246 nan 8.380 nan 0.000 0.431 38 R N 0.872 121.365 120.500 -0.011 0.000 2.066 38 R HA -0.026 4.314 4.340 -0.000 0.000 0.232 38 R C 2.186 178.498 176.300 0.019 0.000 1.131 38 R CA 0.671 56.771 56.100 -0.001 0.000 0.955 38 R CB -0.463 29.826 30.300 -0.018 0.000 0.851 38 R HN 0.242 nan 8.270 nan 0.000 0.432 39 L N 0.714 121.940 121.223 0.006 0.000 2.046 39 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 39 L C 2.255 179.174 176.870 0.081 0.000 1.077 39 L CA 1.819 56.675 54.840 0.028 0.000 0.747 39 L CB -0.889 41.166 42.059 -0.007 0.000 0.896 39 L HN 0.150 nan 8.230 nan 0.000 0.432 40 S N -0.289 115.434 115.700 0.038 0.000 2.359 40 S HA -0.263 4.207 4.470 -0.000 0.000 0.224 40 S C 1.878 176.508 174.600 0.051 0.000 1.035 40 S CA 1.733 59.955 58.200 0.036 0.000 1.018 40 S CB -0.189 63.017 63.200 0.010 0.000 0.876 40 S HN 0.583 nan 8.310 nan 0.000 0.448 41 E N 0.687 120.917 120.200 0.049 0.000 2.118 41 E HA -0.228 4.122 4.350 -0.000 0.000 0.195 41 E C 1.774 178.418 176.600 0.073 0.000 0.992 41 E CA 2.114 58.544 56.400 0.049 0.000 0.804 41 E CB -0.735 28.989 29.700 0.041 0.000 0.741 41 E HN 0.850 nan 8.360 nan 0.000 0.458 42 H N -0.263 118.809 119.070 0.004 0.000 2.456 42 H HA -0.027 4.529 4.556 -0.000 0.000 0.296 42 H C 1.679 177.041 175.328 0.057 0.000 1.079 42 H CA 1.865 57.911 56.048 -0.003 0.000 1.322 42 H CB -0.092 29.624 29.762 -0.076 0.000 1.388 42 H HN 0.255 nan 8.280 nan 0.000 0.538 43 L N -0.442 120.740 121.223 -0.069 0.000 2.270 43 L HA -0.001 4.339 4.340 -0.000 0.000 0.210 43 L C 2.167 179.006 176.870 -0.051 0.000 1.104 43 L CA 0.717 55.508 54.840 -0.082 0.000 0.804 43 L CB -0.256 41.835 42.059 0.053 0.000 0.937 43 L HN 0.105 nan 8.230 nan 0.000 0.450 44 K N 0.321 120.710 120.400 -0.017 0.000 2.281 44 K HA -0.140 4.180 4.320 -0.000 0.000 0.203 44 K C 1.797 178.380 176.600 -0.028 0.000 1.046 44 K CA 1.466 57.747 56.287 -0.010 0.000 0.938 44 K CB -0.200 32.303 32.500 0.005 0.000 0.737 44 K HN 0.421 nan 8.250 nan 0.000 0.458 45 V N -3.982 115.910 119.914 -0.037 0.000 3.013 45 V HA 0.167 4.287 4.120 -0.000 0.000 0.238 45 V C 0.222 176.223 176.094 -0.155 0.000 1.161 45 V CA -0.015 62.247 62.300 -0.062 0.000 1.170 45 V CB -0.286 31.532 31.823 -0.008 0.000 0.917 45 V HN 0.017 nan 8.190 nan 0.000 0.478 46 H N 2.055 120.956 119.070 -0.282 0.000 2.982 46 H HA 0.443 4.999 4.556 -0.000 0.000 0.261 46 H C 0.855 176.031 175.328 -0.253 0.000 1.603 46 H CA -0.010 55.847 56.048 -0.318 0.000 1.398 46 H CB 0.380 29.768 29.762 -0.623 0.000 1.693 46 H HN 0.435 nan 8.280 nan 0.000 0.535 47 K N 1.188 121.509 120.400 -0.131 0.000 2.487 47 K HA 0.011 4.331 4.320 -0.000 0.000 0.192 47 K C 1.160 177.613 176.600 -0.246 0.000 1.027 47 K CA 0.354 56.557 56.287 -0.141 0.000 1.054 47 K CB 0.482 32.924 32.500 -0.096 0.000 0.824 47 K HN 0.254 nan 8.250 nan 0.000 0.510 48 K N 0.556 120.831 120.400 -0.208 0.000 2.308 48 K HA -0.015 4.305 4.320 -0.000 0.000 0.197 48 K C 0.402 176.836 176.600 -0.277 0.000 1.049 48 K CA 0.369 56.517 56.287 -0.232 0.000 0.991 48 K CB 0.148 32.615 32.500 -0.054 0.000 0.836 48 K HN 0.011 nan 8.250 nan 0.000 0.500 49 D N 2.237 122.576 120.400 -0.101 0.000 2.541 49 D HA -0.051 4.589 4.640 -0.000 0.000 0.231 49 D C 0.847 177.179 176.300 0.053 0.000 1.163 49 D CA 0.233 54.275 54.000 0.070 0.000 1.077 49 D CB -0.105 40.822 40.800 0.213 0.000 1.110 49 D HN 0.146 nan 8.370 nan 0.000 0.499 50 H N 1.419 120.605 119.070 0.192 0.000 2.462 50 H HA -0.084 4.472 4.556 -0.000 0.000 0.292 50 H C 1.110 176.513 175.328 0.125 0.000 1.049 50 H CA 0.904 57.016 56.048 0.107 0.000 1.334 50 H CB 0.202 29.955 29.762 -0.015 0.000 1.404 50 H HN 0.565 nan 8.280 nan 0.000 0.544 51 H N 0.300 119.485 119.070 0.191 0.000 2.353 51 H HA -0.067 4.489 4.556 -0.000 0.000 0.300 51 H C 2.431 177.827 175.328 0.113 0.000 1.090 51 H CA 1.551 57.678 56.048 0.131 0.000 1.327 51 H CB 0.077 29.894 29.762 0.092 0.000 1.383 51 H HN 0.117 nan 8.280 nan 0.000 0.508 52 S N -0.824 115.024 115.700 0.245 0.000 2.402 52 S HA -0.176 4.294 4.470 -0.000 0.000 0.229 52 S C 1.860 176.547 174.600 0.145 0.000 1.021 52 S CA 1.136 59.430 58.200 0.156 0.000 0.974 52 S CB -0.247 63.044 63.200 0.152 0.000 0.800 52 S HN 0.587 nan 8.310 nan 0.000 0.484 53 H N 1.359 120.486 119.070 0.095 0.000 2.456 53 H HA 0.090 4.646 4.556 -0.000 0.000 0.296 53 H C 2.410 177.772 175.328 0.057 0.000 1.079 53 H CA 1.186 57.277 56.048 0.072 0.000 1.322 53 H CB 0.109 29.921 29.762 0.083 0.000 1.388 53 H HN 0.016 nan 8.280 nan 0.000 0.538 54 R N 0.094 120.697 120.500 0.172 0.000 2.073 54 R HA -0.044 4.296 4.340 -0.000 0.000 0.229 54 R C 2.364 178.686 176.300 0.036 0.000 1.120 54 R CA 1.299 57.456 56.100 0.096 0.000 0.967 54 R CB -0.821 29.517 30.300 0.063 0.000 0.862 54 R HN 0.507 nan 8.270 nan 0.000 0.436 55 G N 1.194 110.015 108.800 0.034 0.000 2.421 55 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.217 55 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.217 55 G C 1.457 176.341 174.900 -0.026 0.000 1.143 55 G CA 0.453 45.558 45.100 0.008 0.000 0.784 55 G HN 0.316 nan 8.290 nan 0.000 0.541 56 L N 0.754 121.944 121.223 -0.055 0.000 2.012 56 L HA -0.013 4.327 4.340 -0.000 0.000 0.210 56 L C 2.700 179.502 176.870 -0.113 0.000 1.073 56 L CA 1.542 56.319 54.840 -0.105 0.000 0.748 56 L CB -0.505 41.440 42.059 -0.191 0.000 0.891 56 L HN 0.214 nan 8.230 nan 0.000 0.431 57 L N -1.515 119.629 121.223 -0.130 0.000 2.127 57 L HA -0.266 4.074 4.340 -0.000 0.000 0.211 57 L C 2.571 179.418 176.870 -0.038 0.000 1.089 57 L CA 1.629 56.420 54.840 -0.081 0.000 0.757 57 L CB -0.576 41.459 42.059 -0.040 0.000 0.899 57 L HN 0.383 nan 8.230 nan 0.000 0.434 58 M N -1.077 118.506 119.600 -0.028 0.000 2.077 58 M HA -0.219 4.261 4.480 -0.000 0.000 0.261 58 M C 2.452 178.741 176.300 -0.019 0.000 1.070 58 M CA 1.870 57.160 55.300 -0.016 0.000 1.125 58 M CB -0.334 32.261 32.600 -0.009 0.000 1.339 58 M HN 0.227 nan 8.290 nan 0.000 0.409 59 M N -0.327 119.256 119.600 -0.027 0.000 2.108 59 M HA -0.194 4.286 4.480 -0.000 0.000 0.261 59 M C 2.127 178.412 176.300 -0.026 0.000 1.066 59 M CA 1.362 56.645 55.300 -0.027 0.000 1.107 59 M CB -0.555 32.024 32.600 -0.034 0.000 1.356 59 M HN 0.128 nan 8.290 nan 0.000 0.406 60 V N 0.095 119.990 119.914 -0.032 0.000 2.515 60 V HA -0.168 3.952 4.120 -0.000 0.000 0.250 60 V C 2.544 178.632 176.094 -0.010 0.000 1.058 60 V CA 1.987 64.272 62.300 -0.024 0.000 1.064 60 V CB -1.652 30.151 31.823 -0.033 0.000 0.675 60 V HN 0.636 nan 8.190 nan 0.000 0.461 61 G N -0.621 108.173 108.800 -0.010 0.000 2.433 61 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.216 61 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.216 61 G C 1.517 176.421 174.900 0.006 0.000 1.186 61 G CA 1.099 46.199 45.100 0.000 0.000 0.779 61 G HN 0.489 nan 8.290 nan 0.000 0.543 62 Q N 0.389 120.189 119.800 0.001 0.000 2.124 62 Q HA -0.035 4.305 4.340 -0.000 0.000 0.202 62 Q C 2.455 178.462 176.000 0.012 0.000 0.977 62 Q CA 1.571 57.376 55.803 0.004 0.000 0.850 62 Q CB -0.394 28.341 28.738 -0.005 0.000 0.901 62 Q HN 0.532 nan 8.270 nan 0.000 0.429 63 R N -0.110 120.394 120.500 0.007 0.000 2.117 63 R HA -0.209 4.131 4.340 -0.000 0.000 0.243 63 R C 2.264 178.588 176.300 0.039 0.000 1.143 63 R CA 1.818 57.926 56.100 0.013 0.000 0.968 63 R CB -0.212 30.087 30.300 -0.001 0.000 0.863 63 R HN 0.278 nan 8.270 nan 0.000 0.444 64 R N -0.058 120.465 120.500 0.037 0.000 2.090 64 R HA -0.092 4.248 4.340 -0.000 0.000 0.228 64 R C 2.148 178.486 176.300 0.064 0.000 1.110 64 R CA 1.210 57.343 56.100 0.054 0.000 0.973 64 R CB -0.042 30.282 30.300 0.039 0.000 0.869 64 R HN 0.062 nan 8.270 nan 0.000 0.440 65 R N 0.341 120.871 120.500 0.049 0.000 2.091 65 R HA -0.109 4.231 4.340 -0.000 0.000 0.238 65 R C 2.102 178.456 176.300 0.090 0.000 1.136 65 R CA 1.367 57.499 56.100 0.053 0.000 0.959 65 R CB -0.654 29.662 30.300 0.027 0.000 0.856 65 R HN 0.177 nan 8.270 nan 0.000 0.437 66 L N -0.131 121.148 121.223 0.092 0.000 2.056 66 L HA -0.091 4.249 4.340 -0.000 0.000 0.207 66 L C 2.084 179.075 176.870 0.202 0.000 1.078 66 L CA 1.503 56.429 54.840 0.143 0.000 0.749 66 L CB -0.592 41.529 42.059 0.104 0.000 0.901 66 L HN 0.134 nan 8.230 nan 0.000 0.433 67 L N -1.491 119.840 121.223 0.180 0.000 2.083 67 L HA -0.170 4.170 4.340 -0.000 0.000 0.209 67 L C 2.806 179.758 176.870 0.137 0.000 1.083 67 L CA 0.705 55.702 54.840 0.261 0.000 0.752 67 L CB -0.592 41.661 42.059 0.324 0.000 0.899 67 L HN 0.222 nan 8.230 nan 0.000 0.433 68 R N -0.183 120.374 120.500 0.096 0.000 2.080 68 R HA -0.229 4.111 4.340 -0.000 0.000 0.236 68 R C 2.244 178.572 176.300 0.047 0.000 1.137 68 R CA 1.903 58.025 56.100 0.036 0.000 0.943 68 R CB -0.978 29.356 30.300 0.056 0.000 0.846 68 R HN 0.352 nan 8.270 nan 0.000 0.431 69 Y N 1.201 121.501 120.300 0.000 0.000 2.181 69 Y HA -0.209 4.341 4.550 -0.000 0.000 0.288 69 Y C 2.147 178.052 175.900 0.010 0.000 1.146 69 Y CA 1.359 59.462 58.100 0.004 0.000 1.164 69 Y CB -0.465 38.007 38.460 0.019 0.000 0.982 69 Y HN 0.008 nan 8.280 nan 0.000 0.515 70 L N 0.864 122.078 121.223 -0.014 0.000 2.017 70 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 70 L C 2.480 179.274 176.870 -0.128 0.000 1.073 70 L CA 2.350 57.155 54.840 -0.058 0.000 0.745 70 L CB -1.132 41.044 42.059 0.195 0.000 0.894 70 L HN 0.467 nan 8.230 nan 0.000 0.432 71 Q N -0.823 118.843 119.800 -0.223 0.000 2.172 71 Q HA -0.221 4.119 4.340 -0.000 0.000 0.200 71 Q C 2.405 178.240 176.000 -0.275 0.000 0.964 71 Q CA 1.235 56.771 55.803 -0.445 0.000 0.855 71 Q CB -0.068 28.125 28.738 -0.908 0.000 0.918 71 Q HN 0.517 nan 8.270 nan 0.000 0.444 72 R N -0.218 120.147 120.500 -0.225 0.000 2.153 72 R HA -0.127 4.213 4.340 -0.000 0.000 0.218 72 R C 1.716 177.900 176.300 -0.193 0.000 1.072 72 R CA 1.333 57.332 56.100 -0.170 0.000 0.990 72 R CB 0.220 30.456 30.300 -0.107 0.000 0.889 72 R HN 0.147 nan 8.270 nan 0.000 0.452 73 E N 0.433 120.451 120.200 -0.302 0.000 2.035 73 E HA -0.055 4.295 4.350 -0.000 0.000 0.191 73 E C -0.559 175.935 176.600 -0.176 0.000 0.966 73 E CA 1.013 57.231 56.400 -0.304 0.000 0.823 73 E CB 0.287 29.637 29.700 -0.583 0.000 0.791 73 E HN 0.086 nan 8.360 nan 0.000 0.459 74 D N -0.146 120.162 120.400 -0.153 0.000 2.440 74 D HA 0.196 4.836 4.640 -0.000 0.000 0.252 74 D C -2.117 174.172 176.300 -0.019 0.000 1.180 74 D CA -2.287 51.674 54.000 -0.065 0.000 0.894 74 D CB 1.778 42.558 40.800 -0.033 0.000 1.111 74 D HN -0.020 nan 8.370 nan 0.000 0.544 75 P HA -0.072 nan 4.420 nan 0.000 0.229 75 P C 0.986 178.341 177.300 0.092 0.000 1.160 75 P CA 0.506 63.613 63.100 0.011 0.000 0.777 75 P CB 0.815 32.497 31.700 -0.030 0.000 0.814 76 E N 1.727 121.961 120.200 0.057 0.000 2.028 76 E HA -0.174 4.176 4.350 -0.000 0.000 0.191 76 E C 2.296 178.940 176.600 0.072 0.000 0.988 76 E CA 1.372 57.806 56.400 0.056 0.000 0.799 76 E CB -0.516 29.202 29.700 0.030 0.000 0.755 76 E HN 0.216 nan 8.360 nan 0.000 0.447 77 R N -0.803 119.742 120.500 0.075 0.000 2.193 77 R HA -0.077 4.263 4.340 -0.000 0.000 0.213 77 R C 2.257 178.616 176.300 0.098 0.000 1.055 77 R CA 1.082 57.225 56.100 0.071 0.000 0.995 77 R CB -0.797 29.541 30.300 0.062 0.000 0.893 77 R HN 0.269 nan 8.270 nan 0.000 0.459 78 Y N 2.247 122.553 120.300 0.010 0.000 2.145 78 Y HA -0.169 4.381 4.550 0.000 0.000 0.286 78 Y C 2.530 178.443 175.900 0.021 0.000 1.145 78 Y CA 1.772 59.882 58.100 0.016 0.000 1.148 78 Y CB -0.102 38.358 38.460 -0.001 0.000 0.981 78 Y HN -0.016 nan 8.280 nan 0.000 0.507 79 R N 1.000 121.581 120.500 0.134 0.000 2.127 79 R HA -0.129 4.211 4.340 -0.000 0.000 0.238 79 R C 2.120 178.393 176.300 -0.045 0.000 1.134 79 R CA 1.575 57.696 56.100 0.035 0.000 0.975 79 R CB -0.902 29.457 30.300 0.099 0.000 0.865 79 R HN 0.480 nan 8.270 nan 0.000 0.447 80 A N -0.022 122.788 122.820 -0.018 0.000 1.898 80 A HA -0.019 4.301 4.320 -0.000 0.000 0.214 80 A C 1.962 179.533 177.584 -0.021 0.000 1.183 80 A CA 1.068 53.096 52.037 -0.015 0.000 0.622 80 A CB -0.575 18.426 19.000 0.002 0.000 0.824 80 A HN 0.338 nan 8.150 nan 0.000 0.444 81 L N -0.136 121.065 121.223 -0.036 0.000 2.141 81 L HA -0.071 4.269 4.340 -0.000 0.000 0.209 81 L C 2.067 178.895 176.870 -0.069 0.000 1.094 81 L CA 1.405 56.249 54.840 0.007 0.000 0.763 81 L CB -0.356 41.708 42.059 0.008 0.000 0.908 81 L HN 0.472 nan 8.230 nan 0.000 0.437 82 I N -0.427 120.013 120.570 -0.217 0.000 2.252 82 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 82 I C 2.289 178.349 176.117 -0.096 0.000 1.102 82 I CA 1.760 62.930 61.300 -0.218 0.000 1.385 82 I CB -0.402 37.388 38.000 -0.350 0.000 1.064 82 I HN 0.555 nan 8.210 nan 0.000 0.414 83 E N 0.983 121.144 120.200 -0.065 0.000 2.106 83 E HA -0.242 4.108 4.350 -0.000 0.000 0.192 83 E C 1.973 178.579 176.600 0.009 0.000 0.984 83 E CA 1.081 57.467 56.400 -0.023 0.000 0.806 83 E CB 0.036 29.726 29.700 -0.015 0.000 0.750 83 E HN 0.480 nan 8.360 nan 0.000 0.458 84 K N -0.233 120.194 120.400 0.045 0.000 2.432 84 K HA 0.009 4.329 4.320 -0.000 0.000 0.196 84 K C 1.688 178.358 176.600 0.117 0.000 1.038 84 K CA 0.456 56.817 56.287 0.124 0.000 0.986 84 K CB 0.317 32.964 32.500 0.245 0.000 0.782 84 K HN 0.246 nan 8.250 nan 0.000 0.485 85 L N -1.075 120.166 121.223 0.030 0.000 2.717 85 L HA 0.220 4.560 4.340 -0.000 0.000 0.239 85 L C 0.505 177.355 176.870 -0.033 0.000 1.086 85 L CA -0.116 54.705 54.840 -0.032 0.000 0.897 85 L CB 0.590 42.594 42.059 -0.091 0.000 1.214 85 L HN 0.189 nan 8.230 nan 0.000 0.508 86 G N 2.766 111.550 108.800 -0.026 0.000 2.540 86 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.260 86 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.260 86 G C -0.366 174.517 174.900 -0.029 0.000 0.993 86 G CA 0.587 45.673 45.100 -0.023 0.000 1.327 86 G HN 0.437 nan 8.290 nan 0.000 0.485 87 I N -3.344 117.204 120.570 -0.036 0.000 3.493 87 I HA 0.870 5.040 4.170 -0.000 0.000 0.315 87 I C 0.455 176.561 176.117 -0.018 0.000 1.202 87 I CA -1.748 59.535 61.300 -0.028 0.000 0.943 87 I CB 1.372 39.350 38.000 -0.037 0.000 1.349 87 I HN 0.224 nan 8.210 nan 0.000 0.480 88 R N 0.962 121.462 120.500 0.001 0.000 3.144 88 R HA -0.085 4.255 4.340 -0.000 0.000 0.255 88 R C -0.278 176.034 176.300 0.020 0.000 0.949 88 R CA 0.756 56.870 56.100 0.023 0.000 0.649 88 R CB -2.054 28.270 30.300 0.039 0.000 1.229 88 R HN 1.143 nan 8.270 nan 0.000 0.440 89 G N 0.000 108.810 108.800 0.016 0.000 5.446 89 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 89 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 89 G CA 0.000 45.109 45.100 0.015 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925