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 3h6p_1_B DATA FIRST_RESID 14 DATA SEQUENCE SHTAFAAKAG LMRHTIGQAE QQAMSAQAFH QGESAAAFQG AHARFVAAAA DATA SEQUENCE KVNTLLDIAQ ANLGEAA 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 14 S HA 0.000 nan 4.470 nan 0.000 0.327 14 S C 0.000 174.558 174.600 -0.069 0.000 1.055 14 S CA 0.000 58.101 58.200 -0.165 0.000 1.107 14 S CB 0.000 62.945 63.200 -0.424 0.000 0.593 15 H N 1.214 120.329 119.070 0.074 0.000 2.403 15 H HA 0.119 4.682 4.556 0.012 0.000 0.298 15 H C 2.440 177.853 175.328 0.142 0.000 1.059 15 H CA 1.786 57.895 56.048 0.102 0.000 1.363 15 H CB -0.045 29.745 29.762 0.048 0.000 1.410 15 H HN 0.636 nan 8.280 nan 0.000 0.528 16 T N -1.340 113.327 114.554 0.189 0.000 2.985 16 T HA 0.054 4.412 4.350 0.012 0.000 0.266 16 T C 2.236 176.991 174.700 0.092 0.000 1.076 16 T CA 0.640 62.814 62.100 0.124 0.000 1.135 16 T CB -0.234 68.680 68.868 0.077 0.000 0.890 16 T HN 0.340 nan 8.240 nan 0.000 0.480 17 A N 1.171 124.041 122.820 0.084 0.000 1.877 17 A HA 0.101 4.428 4.320 0.012 0.000 0.216 17 A C 2.047 179.679 177.584 0.080 0.000 1.186 17 A CA 1.492 53.564 52.037 0.059 0.000 0.620 17 A CB -1.245 17.781 19.000 0.044 0.000 0.822 17 A HN 0.576 nan 8.150 nan 0.000 0.443 18 F N 1.126 121.093 119.950 0.028 0.000 2.095 18 F HA -0.107 4.428 4.527 0.013 0.000 0.298 18 F C 2.481 178.303 175.800 0.036 0.000 1.104 18 F CA 1.441 59.464 58.000 0.038 0.000 1.232 18 F CB -0.422 38.617 39.000 0.064 0.000 0.987 18 F HN 0.251 nan 8.300 nan 0.000 0.475 19 A N 0.692 123.584 122.820 0.120 0.000 1.908 19 A HA -0.128 4.199 4.320 0.012 0.000 0.218 19 A C 2.443 179.954 177.584 -0.122 0.000 1.181 19 A CA 2.021 54.057 52.037 -0.001 0.000 0.627 19 A CB -1.661 17.407 19.000 0.113 0.000 0.818 19 A HN 0.578 nan 8.150 nan 0.000 0.445 20 A N -0.241 122.535 122.820 -0.074 0.000 1.883 20 A HA -0.208 4.120 4.320 0.012 0.000 0.217 20 A C 2.140 179.648 177.584 -0.126 0.000 1.186 20 A CA 1.994 53.985 52.037 -0.077 0.000 0.624 20 A CB -0.445 18.530 19.000 -0.042 0.000 0.822 20 A HN 0.572 nan 8.150 nan 0.000 0.444 21 K N -0.530 119.760 120.400 -0.183 0.000 2.062 21 K HA 0.088 4.415 4.320 0.012 0.000 0.205 21 K C 2.341 178.779 176.600 -0.270 0.000 1.051 21 K CA 0.910 57.080 56.287 -0.194 0.000 0.941 21 K CB -0.292 32.100 32.500 -0.181 0.000 0.719 21 K HN 0.419 nan 8.250 nan 0.000 0.440 22 A N 1.385 123.905 122.820 -0.499 0.000 1.902 22 A HA -0.110 4.217 4.320 0.012 0.000 0.217 22 A C 2.417 179.881 177.584 -0.200 0.000 1.181 22 A CA 1.995 53.760 52.037 -0.453 0.000 0.623 22 A CB -1.286 17.256 19.000 -0.763 0.000 0.818 22 A HN 0.421 nan 8.150 nan 0.000 0.443 23 G N -0.359 108.346 108.800 -0.159 0.000 2.418 23 G HA2 -0.142 3.825 3.960 0.012 0.000 0.217 23 G HA3 -0.142 3.825 3.960 0.012 0.000 0.217 23 G C 1.491 176.376 174.900 -0.025 0.000 1.158 23 G CA 1.201 46.260 45.100 -0.069 0.000 0.771 23 G HN 0.471 nan 8.290 nan 0.000 0.545 24 L N 0.081 121.278 121.223 -0.043 0.000 2.056 24 L HA 0.089 4.436 4.340 0.012 0.000 0.207 24 L C 2.682 179.573 176.870 0.036 0.000 1.078 24 L CA 2.210 57.056 54.840 0.010 0.000 0.749 24 L CB -0.401 41.647 42.059 -0.019 0.000 0.901 24 L HN 0.284 nan 8.230 nan 0.000 0.433 25 M N -0.465 119.122 119.600 -0.022 0.000 2.086 25 M HA -0.196 4.292 4.480 0.012 0.000 0.261 25 M C 2.358 178.655 176.300 -0.004 0.000 1.067 25 M CA 1.779 57.067 55.300 -0.020 0.000 1.116 25 M CB -0.386 32.185 32.600 -0.048 0.000 1.348 25 M HN 0.144 nan 8.290 nan 0.000 0.407 26 R N -1.649 118.851 120.500 -0.000 0.000 2.081 26 R HA -0.186 4.162 4.340 0.012 0.000 0.235 26 R C 2.368 178.686 176.300 0.031 0.000 1.131 26 R CA 1.795 57.901 56.100 0.011 0.000 0.960 26 R CB -0.947 29.361 30.300 0.013 0.000 0.856 26 R HN 0.617 nan 8.270 nan 0.000 0.436 27 H N 0.384 119.436 119.070 -0.030 0.000 2.321 27 H HA -0.065 4.498 4.556 0.011 0.000 0.300 27 H C 1.680 176.995 175.328 -0.022 0.000 1.087 27 H CA 2.283 58.317 56.048 -0.024 0.000 1.319 27 H CB -0.161 29.585 29.762 -0.026 0.000 1.379 27 H HN -0.002 nan 8.280 nan 0.000 0.501 28 T N 0.693 115.196 114.554 -0.085 0.000 2.833 28 T HA -0.084 4.273 4.350 0.012 0.000 0.269 28 T C 2.182 176.805 174.700 -0.128 0.000 1.054 28 T CA 1.420 63.444 62.100 -0.127 0.000 1.135 28 T CB -0.210 68.652 68.868 -0.009 0.000 0.869 28 T HN 0.309 nan 8.240 nan 0.000 0.466 29 I N 1.182 121.701 120.570 -0.085 0.000 2.226 29 I HA -0.103 4.075 4.170 0.012 0.000 0.245 29 I C 2.894 178.959 176.117 -0.086 0.000 1.100 29 I CA 1.296 62.557 61.300 -0.065 0.000 1.374 29 I CB -0.670 37.308 38.000 -0.037 0.000 1.057 29 I HN 0.307 nan 8.210 nan 0.000 0.413 30 G N -0.132 108.600 108.800 -0.114 0.000 2.418 30 G HA2 -0.214 3.753 3.960 0.012 0.000 0.217 30 G HA3 -0.214 3.753 3.960 0.012 0.000 0.217 30 G C 1.593 176.405 174.900 -0.147 0.000 1.158 30 G CA 0.339 45.371 45.100 -0.114 0.000 0.771 30 G HN 0.255 nan 8.290 nan 0.000 0.545 31 Q N 0.600 120.254 119.800 -0.243 0.000 2.046 31 Q HA 0.022 4.369 4.340 0.012 0.000 0.200 31 Q C 3.014 178.942 176.000 -0.120 0.000 0.975 31 Q CA 1.418 57.093 55.803 -0.213 0.000 0.836 31 Q CB -0.900 27.651 28.738 -0.312 0.000 0.896 31 Q HN 0.420 nan 8.270 nan 0.000 0.428 32 A N 1.164 123.922 122.820 -0.104 0.000 1.908 32 A HA -0.256 4.071 4.320 0.012 0.000 0.218 32 A C 2.069 179.624 177.584 -0.049 0.000 1.181 32 A CA 1.860 53.859 52.037 -0.063 0.000 0.627 32 A CB -0.610 18.360 19.000 -0.050 0.000 0.818 32 A HN 0.488 nan 8.150 nan 0.000 0.445 33 E N -0.868 119.301 120.200 -0.051 0.000 2.038 33 E HA -0.254 4.103 4.350 0.012 0.000 0.195 33 E C 2.201 178.780 176.600 -0.036 0.000 1.000 33 E CA 1.403 57.781 56.400 -0.037 0.000 0.803 33 E CB -0.136 29.543 29.700 -0.035 0.000 0.750 33 E HN 0.572 nan 8.360 nan 0.000 0.448 34 Q N 0.261 120.034 119.800 -0.046 0.000 2.084 34 Q HA -0.202 4.145 4.340 0.012 0.000 0.202 34 Q C 2.095 178.071 176.000 -0.039 0.000 0.978 34 Q CA 1.203 56.982 55.803 -0.040 0.000 0.844 34 Q CB -0.500 28.211 28.738 -0.045 0.000 0.898 34 Q HN 0.389 nan 8.270 nan 0.000 0.426 35 Q N 0.290 120.062 119.800 -0.047 0.000 2.096 35 Q HA -0.132 4.215 4.340 0.012 0.000 0.204 35 Q C 1.833 177.808 176.000 -0.043 0.000 0.982 35 Q CA 1.814 57.588 55.803 -0.048 0.000 0.850 35 Q CB -0.092 28.617 28.738 -0.048 0.000 0.901 35 Q HN 0.316 nan 8.270 nan 0.000 0.422 36 A N 0.392 123.194 122.820 -0.030 0.000 1.930 36 A HA -0.123 4.204 4.320 0.012 0.000 0.217 36 A C 2.207 179.783 177.584 -0.013 0.000 1.175 36 A CA 1.425 53.453 52.037 -0.016 0.000 0.627 36 A CB -0.462 18.535 19.000 -0.005 0.000 0.815 36 A HN 0.444 nan 8.150 nan 0.000 0.443 37 M N -0.892 118.699 119.600 -0.015 0.000 2.117 37 M HA -0.123 4.365 4.480 0.012 0.000 0.262 37 M C 2.532 178.826 176.300 -0.010 0.000 1.065 37 M CA 1.734 57.029 55.300 -0.009 0.000 1.114 37 M CB -0.319 32.276 32.600 -0.010 0.000 1.361 37 M HN 0.499 nan 8.290 nan 0.000 0.408 38 S N 0.337 116.024 115.700 -0.022 0.000 2.368 38 S HA -0.107 4.370 4.470 0.012 0.000 0.225 38 S C 1.997 176.577 174.600 -0.034 0.000 1.030 38 S CA 1.373 59.560 58.200 -0.022 0.000 0.999 38 S CB -0.177 63.000 63.200 -0.038 0.000 0.844 38 S HN 0.475 nan 8.310 nan 0.000 0.459 39 A N 0.866 123.638 122.820 -0.081 0.000 1.902 39 A HA -0.125 4.202 4.320 0.012 0.000 0.217 39 A C 2.130 179.569 177.584 -0.243 0.000 1.181 39 A CA 2.027 53.946 52.037 -0.197 0.000 0.623 39 A CB -1.041 17.857 19.000 -0.169 0.000 0.818 39 A HN 0.644 nan 8.150 nan 0.000 0.443 40 Q N 0.077 119.843 119.800 -0.056 0.000 2.050 40 Q HA -0.021 4.326 4.340 0.012 0.000 0.202 40 Q C 2.016 178.038 176.000 0.037 0.000 0.980 40 Q CA 2.361 58.187 55.803 0.039 0.000 0.840 40 Q CB -0.670 28.096 28.738 0.047 0.000 0.898 40 Q HN 0.514 nan 8.270 nan 0.000 0.424 41 A N -0.163 122.673 122.820 0.026 0.000 1.908 41 A HA -0.155 4.172 4.320 0.012 0.000 0.218 41 A C 2.046 179.658 177.584 0.048 0.000 1.181 41 A CA 1.507 53.565 52.037 0.033 0.000 0.627 41 A CB -1.099 17.922 19.000 0.035 0.000 0.818 41 A HN 0.608 nan 8.150 nan 0.000 0.445 42 F N 0.354 120.253 119.950 -0.085 0.000 2.134 42 F HA -0.176 4.354 4.527 0.006 0.000 0.299 42 F C 2.220 178.021 175.800 0.000 0.000 1.097 42 F CA 2.216 60.171 58.000 -0.075 0.000 1.264 42 F CB -0.605 38.309 39.000 -0.142 0.000 1.001 42 F HN 0.438 nan 8.300 nan 0.000 0.479 43 H N -0.819 118.225 119.070 -0.043 0.000 2.387 43 H HA -0.152 4.410 4.556 0.011 0.000 0.299 43 H C 2.221 177.450 175.328 -0.166 0.000 1.090 43 H CA 1.137 57.104 56.048 -0.135 0.000 1.332 43 H CB -0.012 29.762 29.762 0.019 0.000 1.386 43 H HN 0.301 nan 8.280 nan 0.000 0.516 44 Q N -0.005 119.806 119.800 0.018 0.000 2.084 44 Q HA -0.090 4.257 4.340 0.012 0.000 0.202 44 Q C 2.712 178.669 176.000 -0.071 0.000 0.978 44 Q CA 1.295 57.084 55.803 -0.022 0.000 0.844 44 Q CB -0.539 28.194 28.738 -0.008 0.000 0.898 44 Q HN 0.577 nan 8.270 nan 0.000 0.426 45 G N 1.020 109.752 108.800 -0.114 0.000 2.418 45 G HA2 -0.298 3.670 3.960 0.012 0.000 0.217 45 G HA3 -0.298 3.670 3.960 0.012 0.000 0.217 45 G C 1.342 176.132 174.900 -0.183 0.000 1.158 45 G CA 0.918 45.941 45.100 -0.129 0.000 0.771 45 G HN 0.454 nan 8.290 nan 0.000 0.545 46 E N 0.358 120.352 120.200 -0.345 0.000 2.051 46 E HA -0.153 4.204 4.350 0.012 0.000 0.192 46 E C 2.567 179.090 176.600 -0.129 0.000 0.991 46 E CA 1.314 57.521 56.400 -0.321 0.000 0.799 46 E CB -0.296 29.078 29.700 -0.544 0.000 0.748 46 E HN 0.365 nan 8.360 nan 0.000 0.449 47 S N -0.211 115.431 115.700 -0.096 0.000 2.368 47 S HA -0.161 4.317 4.470 0.012 0.000 0.225 47 S C 2.048 176.659 174.600 0.019 0.000 1.030 47 S CA 1.405 59.587 58.200 -0.031 0.000 0.999 47 S CB -0.332 62.845 63.200 -0.038 0.000 0.844 47 S HN 0.435 nan 8.310 nan 0.000 0.459 48 A N 1.386 124.204 122.820 -0.003 0.000 1.898 48 A HA 0.246 4.573 4.320 0.012 0.000 0.216 48 A C 2.506 180.141 177.584 0.084 0.000 1.181 48 A CA 1.840 53.901 52.037 0.041 0.000 0.620 48 A CB -1.451 17.552 19.000 0.004 0.000 0.819 48 A HN 0.798 nan 8.150 nan 0.000 0.442 49 A N -0.089 122.748 122.820 0.029 0.000 1.902 49 A HA 0.139 4.467 4.320 0.012 0.000 0.217 49 A C 2.510 180.122 177.584 0.046 0.000 1.181 49 A CA 2.185 54.241 52.037 0.031 0.000 0.623 49 A CB -1.034 17.964 19.000 -0.004 0.000 0.818 49 A HN 1.056 nan 8.150 nan 0.000 0.443 50 A N -1.299 121.546 122.820 0.043 0.000 1.902 50 A HA -0.043 4.285 4.320 0.012 0.000 0.217 50 A C 2.078 179.699 177.584 0.063 0.000 1.181 50 A CA 1.602 53.665 52.037 0.042 0.000 0.623 50 A CB -0.713 18.307 19.000 0.034 0.000 0.818 50 A HN 0.668 nan 8.150 nan 0.000 0.443 51 F N 0.330 120.275 119.950 -0.008 0.000 2.102 51 F HA -0.188 4.345 4.527 0.010 0.000 0.298 51 F C 2.548 178.378 175.800 0.050 0.000 1.105 51 F CA 2.214 60.214 58.000 -0.000 0.000 1.239 51 F CB -0.173 38.809 39.000 -0.030 0.000 0.991 51 F HN 0.278 nan 8.300 nan 0.000 0.474 52 Q N 0.844 120.748 119.800 0.172 0.000 2.096 52 Q HA -0.148 4.199 4.340 0.012 0.000 0.204 52 Q C 2.372 178.373 176.000 0.001 0.000 0.982 52 Q CA 1.911 57.787 55.803 0.123 0.000 0.850 52 Q CB -1.082 27.736 28.738 0.133 0.000 0.901 52 Q HN 0.535 nan 8.270 nan 0.000 0.422 53 G N 0.310 109.104 108.800 -0.009 0.000 2.421 53 G HA2 -0.186 3.782 3.960 0.012 0.000 0.216 53 G HA3 -0.186 3.782 3.960 0.012 0.000 0.216 53 G C 1.546 176.414 174.900 -0.053 0.000 1.171 53 G CA 1.383 46.469 45.100 -0.024 0.000 0.775 53 G HN 0.523 nan 8.290 nan 0.000 0.543 54 A N -0.108 122.653 122.820 -0.098 0.000 1.898 54 A HA -0.083 4.244 4.320 0.012 0.000 0.216 54 A C 2.068 179.589 177.584 -0.106 0.000 1.181 54 A CA 1.851 53.823 52.037 -0.109 0.000 0.620 54 A CB -0.877 18.030 19.000 -0.154 0.000 0.819 54 A HN 0.606 nan 8.150 nan 0.000 0.442 55 H N -0.465 118.358 119.070 -0.412 0.000 2.353 55 H HA -0.092 4.470 4.556 0.011 0.000 0.300 55 H C 2.293 177.581 175.328 -0.066 0.000 1.090 55 H CA 1.125 56.970 56.048 -0.339 0.000 1.327 55 H CB 0.021 29.467 29.762 -0.526 0.000 1.383 55 H HN 0.464 nan 8.280 nan 0.000 0.508 56 A N 1.288 124.044 122.820 -0.107 0.000 1.933 56 A HA -0.170 4.158 4.320 0.012 0.000 0.218 56 A C 2.477 180.028 177.584 -0.054 0.000 1.175 56 A CA 1.353 53.320 52.037 -0.117 0.000 0.628 56 A CB -0.437 18.516 19.000 -0.079 0.000 0.814 56 A HN 0.445 nan 8.150 nan 0.000 0.444 57 R N -2.071 118.420 120.500 -0.015 0.000 2.075 57 R HA -0.084 4.263 4.340 0.012 0.000 0.232 57 R C 2.018 178.331 176.300 0.023 0.000 1.126 57 R CA 1.500 57.600 56.100 -0.001 0.000 0.963 57 R CB -0.486 29.819 30.300 0.008 0.000 0.858 57 R HN 0.606 nan 8.270 nan 0.000 0.435 58 F N 1.228 121.142 119.950 -0.060 0.000 2.102 58 F HA -0.211 4.323 4.527 0.011 0.000 0.298 58 F C 2.080 177.861 175.800 -0.031 0.000 1.105 58 F CA 1.308 59.291 58.000 -0.029 0.000 1.239 58 F CB -0.250 38.755 39.000 0.008 0.000 0.991 58 F HN -0.286 nan 8.300 nan 0.000 0.474 59 V N 0.616 120.563 119.914 0.053 0.000 2.332 59 V HA -0.337 3.790 4.120 0.012 0.000 0.248 59 V C 2.734 178.751 176.094 -0.128 0.000 1.055 59 V CA 1.862 64.130 62.300 -0.053 0.000 1.038 59 V CB -1.574 30.194 31.823 -0.092 0.000 0.651 59 V HN 0.507 nan 8.190 nan 0.000 0.450 60 A N -0.181 122.574 122.820 -0.108 0.000 1.902 60 A HA -0.091 4.237 4.320 0.012 0.000 0.217 60 A C 2.402 179.910 177.584 -0.126 0.000 1.181 60 A CA 2.063 54.041 52.037 -0.097 0.000 0.623 60 A CB -0.711 18.247 19.000 -0.070 0.000 0.818 60 A HN 0.572 nan 8.150 nan 0.000 0.443 61 A N -0.243 122.474 122.820 -0.172 0.000 1.898 61 A HA 0.240 4.567 4.320 0.012 0.000 0.216 61 A C 2.487 179.921 177.584 -0.249 0.000 1.181 61 A CA 1.833 53.754 52.037 -0.194 0.000 0.620 61 A CB -0.951 17.927 19.000 -0.205 0.000 0.819 61 A HN 1.009 nan 8.150 nan 0.000 0.442 62 A N 0.003 122.594 122.820 -0.382 0.000 1.902 62 A HA 0.144 4.471 4.320 0.012 0.000 0.217 62 A C 2.486 179.964 177.584 -0.176 0.000 1.181 62 A CA 2.084 53.914 52.037 -0.346 0.000 0.623 62 A CB -0.971 17.767 19.000 -0.437 0.000 0.818 62 A HN 1.024 nan 8.150 nan 0.000 0.443 63 A N -0.332 122.404 122.820 -0.140 0.000 1.902 63 A HA -0.154 4.173 4.320 0.012 0.000 0.217 63 A C 2.100 179.638 177.584 -0.075 0.000 1.181 63 A CA 2.089 54.075 52.037 -0.086 0.000 0.623 63 A CB -0.438 18.520 19.000 -0.070 0.000 0.818 63 A HN 0.535 nan 8.150 nan 0.000 0.443 64 K N -0.404 119.945 120.400 -0.085 0.000 2.032 64 K HA -0.104 4.223 4.320 0.012 0.000 0.209 64 K C 1.803 178.364 176.600 -0.066 0.000 1.048 64 K CA 1.680 57.926 56.287 -0.069 0.000 0.927 64 K CB -0.350 32.108 32.500 -0.070 0.000 0.712 64 K HN 0.200 nan 8.250 nan 0.000 0.441 65 V N 1.999 121.862 119.914 -0.084 0.000 2.255 65 V HA -0.313 3.815 4.120 0.012 0.000 0.247 65 V C 2.092 178.154 176.094 -0.053 0.000 1.051 65 V CA 2.053 64.311 62.300 -0.071 0.000 1.018 65 V CB -0.613 31.157 31.823 -0.090 0.000 0.641 65 V HN 0.453 nan 8.190 nan 0.000 0.445 66 N N -0.081 118.585 118.700 -0.056 0.000 2.104 66 N HA -0.168 4.580 4.740 0.012 0.000 0.190 66 N C 1.874 177.365 175.510 -0.031 0.000 1.024 66 N CA 2.116 55.144 53.050 -0.038 0.000 0.853 66 N CB -0.304 38.162 38.487 -0.035 0.000 1.008 66 N HN 0.498 nan 8.380 nan 0.000 0.424 67 T N 2.223 116.756 114.554 -0.035 0.000 2.684 67 T HA -0.077 4.280 4.350 0.012 0.000 0.267 67 T C 2.180 176.865 174.700 -0.024 0.000 1.036 67 T CA 0.812 62.895 62.100 -0.028 0.000 1.148 67 T CB -0.263 68.587 68.868 -0.030 0.000 0.863 67 T HN 0.164 nan 8.240 nan 0.000 0.436 68 L N 0.232 121.439 121.223 -0.028 0.000 2.093 68 L HA -0.003 4.344 4.340 0.012 0.000 0.208 68 L C 2.488 179.347 176.870 -0.019 0.000 1.085 68 L CA 0.924 55.750 54.840 -0.023 0.000 0.755 68 L CB -0.533 41.510 42.059 -0.026 0.000 0.904 68 L HN 0.249 nan 8.230 nan 0.000 0.435 69 L N -0.553 120.658 121.223 -0.020 0.000 2.046 69 L HA -0.225 4.123 4.340 0.012 0.000 0.208 69 L C 2.246 179.109 176.870 -0.012 0.000 1.077 69 L CA 1.038 55.869 54.840 -0.015 0.000 0.747 69 L CB -0.599 41.451 42.059 -0.015 0.000 0.896 69 L HN 0.281 nan 8.230 nan 0.000 0.432 70 D N 0.401 120.793 120.400 -0.013 0.000 2.104 70 D HA -0.198 4.450 4.640 0.012 0.000 0.194 70 D C 2.227 178.521 176.300 -0.010 0.000 0.994 70 D CA 1.392 55.386 54.000 -0.011 0.000 0.830 70 D CB -0.193 40.600 40.800 -0.012 0.000 0.959 70 D HN 0.281 nan 8.370 nan 0.000 0.452 71 I N 1.052 121.615 120.570 -0.011 0.000 2.163 71 I HA -0.294 3.883 4.170 0.012 0.000 0.243 71 I C 2.458 178.570 176.117 -0.009 0.000 1.085 71 I CA 1.247 62.541 61.300 -0.010 0.000 1.347 71 I CB -0.219 37.774 38.000 -0.012 0.000 1.044 71 I HN -0.057 nan 8.210 nan 0.000 0.408 72 A N -0.008 122.806 122.820 -0.009 0.000 1.902 72 A HA -0.241 4.086 4.320 0.012 0.000 0.217 72 A C 2.268 179.849 177.584 -0.006 0.000 1.181 72 A CA 1.478 53.510 52.037 -0.008 0.000 0.623 72 A CB -0.589 18.406 19.000 -0.008 0.000 0.818 72 A HN 0.471 nan 8.150 nan 0.000 0.443 73 Q N -0.689 119.107 119.800 -0.006 0.000 2.050 73 Q HA -0.137 4.210 4.340 0.012 0.000 0.202 73 Q C 2.481 178.479 176.000 -0.004 0.000 0.980 73 Q CA 1.403 57.203 55.803 -0.005 0.000 0.840 73 Q CB -0.395 28.340 28.738 -0.005 0.000 0.898 73 Q HN 0.680 nan 8.270 nan 0.000 0.424 74 A N 1.468 124.284 122.820 -0.005 0.000 1.902 74 A HA -0.230 4.098 4.320 0.012 0.000 0.217 74 A C 1.771 179.352 177.584 -0.004 0.000 1.181 74 A CA 1.798 53.832 52.037 -0.005 0.000 0.623 74 A CB -0.515 18.482 19.000 -0.005 0.000 0.818 74 A HN 0.281 nan 8.150 nan 0.000 0.443 75 N N -0.022 118.675 118.700 -0.005 0.000 2.106 75 N HA -0.035 4.712 4.740 0.012 0.000 0.188 75 N C 1.581 177.089 175.510 -0.004 0.000 1.029 75 N CA 1.380 54.427 53.050 -0.005 0.000 0.848 75 N CB -0.426 38.057 38.487 -0.005 0.000 1.007 75 N HN 0.470 nan 8.380 nan 0.000 0.423 76 L N -0.361 120.860 121.223 -0.004 0.000 2.156 76 L HA 0.056 4.403 4.340 0.012 0.000 0.208 76 L C 1.773 178.641 176.870 -0.003 0.000 1.095 76 L CA 0.668 55.507 54.840 -0.003 0.000 0.770 76 L CB -0.966 41.092 42.059 -0.003 0.000 0.914 76 L HN 0.292 nan 8.230 nan 0.000 0.439 77 G N 0.541 109.339 108.800 -0.003 0.000 2.634 77 G HA2 -0.485 3.482 3.960 0.012 0.000 0.318 77 G HA3 -0.485 3.482 3.960 0.012 0.000 0.318 77 G C 0.850 175.748 174.900 -0.002 0.000 1.207 77 G CA 0.797 45.895 45.100 -0.002 0.000 0.987 77 G HN 0.378 nan 8.290 nan 0.000 0.547 78 E N 1.046 121.245 120.200 -0.002 0.000 2.204 78 E HA 0.125 4.482 4.350 0.012 0.000 0.194 78 E C 2.813 179.412 176.600 -0.001 0.000 0.989 78 E CA 1.334 57.733 56.400 -0.001 0.000 0.824 78 E CB -0.397 29.302 29.700 -0.001 0.000 0.756 78 E HN 0.783 nan 8.360 nan 0.000 0.477 79 A N 0.838 123.657 122.820 -0.001 0.000 2.172 79 A HA 0.148 4.475 4.320 0.012 0.000 0.216 79 A C 1.256 178.839 177.584 -0.001 0.000 1.154 79 A CA 0.837 52.873 52.037 -0.001 0.000 0.701 79 A CB -0.357 18.642 19.000 -0.002 0.000 0.789 79 A HN 0.337 nan 8.150 nan 0.000 0.465 80 A N 0.000 122.819 122.820 -0.002 0.000 2.254 80 A HA 0.000 4.327 4.320 0.012 0.000 0.244 80 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 80 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 80 A HN 0.000 nan 8.150 nan 0.000 0.486