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 1zud_1_2 DATA FIRST_RESID 2 DATA SEQUENCE QILFNDQAMQ CAAGQTVHEL LEQLDQRQAG AALAINQQIV PREQWAQHIV DATA SEQUENCE QDGDQILLFQ VIAGG 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.014 176.000 0.024 0.000 1.003 2 Q CA 0.000 55.811 55.803 0.014 0.000 1.022 2 Q CB 0.000 28.745 28.738 0.011 0.000 1.108 3 I N -0.995 119.596 120.570 0.035 0.000 3.354 3 I HA 0.773 4.942 4.170 -0.000 0.000 0.316 3 I C -1.545 174.611 176.117 0.066 0.000 1.182 3 I CA -1.511 59.820 61.300 0.052 0.000 0.942 3 I CB 1.649 39.692 38.000 0.073 0.000 1.299 3 I HN 0.406 nan 8.210 nan 0.000 0.473 4 L N 2.080 123.347 121.223 0.073 0.000 2.333 4 L HA 0.565 4.905 4.340 -0.000 0.000 0.280 4 L C -1.430 175.510 176.870 0.116 0.000 1.004 4 L CA -0.243 54.641 54.840 0.074 0.000 0.820 4 L CB 1.312 43.389 42.059 0.031 0.000 1.247 4 L HN 0.557 nan 8.230 nan 0.000 0.416 5 F N 4.802 124.744 119.950 -0.014 0.000 2.477 5 F HA 0.394 4.921 4.527 -0.000 0.000 0.335 5 F C 0.660 176.454 175.800 -0.009 0.000 1.130 5 F CA -0.524 57.465 58.000 -0.019 0.000 0.948 5 F CB 0.806 39.788 39.000 -0.030 0.000 1.154 5 F HN 0.609 nan 8.300 nan 0.000 0.439 6 N N 4.946 123.426 118.700 -0.367 0.000 2.714 6 N HA -0.251 4.488 4.740 -0.000 0.000 0.252 6 N C -0.337 175.144 175.510 -0.048 0.000 1.014 6 N CA 1.583 54.514 53.050 -0.199 0.000 0.735 6 N CB -0.914 37.487 38.487 -0.144 0.000 0.924 6 N HN 0.839 nan 8.380 nan 0.000 0.540 7 D N -2.717 117.657 120.400 -0.043 0.000 3.028 7 D HA -0.190 4.449 4.640 -0.000 0.000 0.207 7 D C -0.448 175.864 176.300 0.019 0.000 1.100 7 D CA 1.142 55.135 54.000 -0.012 0.000 0.995 7 D CB -0.602 40.188 40.800 -0.017 0.000 1.108 7 D HN 0.510 nan 8.370 nan 0.000 0.421 8 Q N -0.176 119.655 119.800 0.051 0.000 2.331 8 Q HA 0.706 5.046 4.340 -0.000 0.000 0.267 8 Q C 0.032 176.079 176.000 0.078 0.000 1.006 8 Q CA -0.384 55.457 55.803 0.063 0.000 0.818 8 Q CB 2.005 30.788 28.738 0.074 0.000 1.276 8 Q HN 0.216 nan 8.270 nan 0.000 0.450 9 A N 3.760 126.611 122.820 0.050 0.000 2.466 9 A HA 0.543 4.862 4.320 -0.000 0.000 0.238 9 A C 0.256 177.865 177.584 0.041 0.000 1.074 9 A CA 0.288 52.352 52.037 0.045 0.000 0.774 9 A CB 0.048 19.064 19.000 0.027 0.000 1.015 9 A HN 0.840 nan 8.150 nan 0.000 0.498 10 M N -0.134 119.486 119.600 0.033 0.000 2.853 10 M HA 0.444 4.924 4.480 -0.000 0.000 0.273 10 M C -1.363 174.938 176.300 0.001 0.000 1.128 10 M CA -0.589 54.716 55.300 0.008 0.000 0.814 10 M CB 1.172 33.768 32.600 -0.007 0.000 1.667 10 M HN 0.577 nan 8.290 nan 0.000 0.519 11 Q N 0.309 120.100 119.800 -0.016 0.000 2.214 11 Q HA 0.610 4.950 4.340 -0.000 0.000 0.251 11 Q C -0.653 175.329 176.000 -0.030 0.000 0.936 11 Q CA -0.728 55.066 55.803 -0.016 0.000 0.894 11 Q CB 2.656 31.384 28.738 -0.015 0.000 1.252 11 Q HN 0.845 nan 8.270 nan 0.000 0.448 12 C N 0.643 119.930 119.300 -0.023 0.000 3.155 12 C HA 0.880 5.340 4.460 -0.000 0.000 0.105 12 C C -1.037 173.937 174.990 -0.027 0.000 2.551 12 C CA 0.515 59.514 59.018 -0.032 0.000 1.031 12 C CB 1.034 28.762 27.740 -0.020 0.000 1.802 12 C HN 0.912 nan 8.230 nan 0.000 0.588 13 A N 0.187 122.998 122.820 -0.016 0.000 1.853 13 A HA 0.564 4.884 4.320 -0.000 0.000 0.260 13 A C -0.528 177.052 177.584 -0.005 0.000 0.973 13 A CA 0.315 52.344 52.037 -0.012 0.000 0.811 13 A CB -0.826 18.164 19.000 -0.017 0.000 0.795 13 A HN 1.862 nan 8.150 nan 0.000 0.331 14 A N 1.165 123.983 122.820 -0.003 0.000 2.429 14 A HA 0.629 4.949 4.320 -0.000 0.000 0.242 14 A C 1.920 179.505 177.584 0.001 0.000 1.088 14 A CA 0.964 53.001 52.037 -0.000 0.000 0.784 14 A CB -0.305 18.694 19.000 -0.001 0.000 1.038 14 A HN 2.963 nan 8.150 nan 0.000 0.501 15 G N -0.730 108.070 108.800 0.000 0.000 2.186 15 G HA2 -0.251 3.708 3.960 -0.000 0.000 0.266 15 G HA3 -0.251 3.708 3.960 -0.000 0.000 0.266 15 G C 0.315 175.221 174.900 0.010 0.000 0.982 15 G CA 0.886 45.987 45.100 0.001 0.000 0.670 15 G HN 0.904 nan 8.290 nan 0.000 0.533 16 Q N 0.809 120.617 119.800 0.013 0.000 2.259 16 Q HA 0.471 4.811 4.340 -0.000 0.000 0.246 16 Q C 1.040 177.066 176.000 0.043 0.000 0.920 16 Q CA 0.388 56.205 55.803 0.024 0.000 0.895 16 Q CB 0.985 29.730 28.738 0.011 0.000 1.220 16 Q HN 0.528 nan 8.270 nan 0.000 0.439 17 T N -2.292 112.304 114.554 0.070 0.000 2.816 17 T HA 0.159 4.509 4.350 -0.000 0.000 0.282 17 T C 1.325 176.091 174.700 0.110 0.000 0.993 17 T CA -0.825 61.343 62.100 0.113 0.000 0.994 17 T CB 0.746 69.709 68.868 0.158 0.000 1.025 17 T HN 0.315 nan 8.240 nan 0.000 0.529 18 V N 1.104 121.103 119.914 0.142 0.000 2.332 18 V HA -0.200 3.920 4.120 -0.000 0.000 0.248 18 V C 2.610 178.725 176.094 0.035 0.000 1.055 18 V CA 2.216 64.530 62.300 0.023 0.000 1.038 18 V CB -1.242 30.512 31.823 -0.115 0.000 0.651 18 V HN 1.042 nan 8.190 nan 0.000 0.450 19 H N -0.052 119.078 119.070 0.099 0.000 2.319 19 H HA -0.222 4.334 4.556 -0.000 0.000 0.299 19 H C 2.398 177.759 175.328 0.056 0.000 1.092 19 H CA 2.310 58.434 56.048 0.126 0.000 1.302 19 H CB 0.210 30.072 29.762 0.168 0.000 1.373 19 H HN 0.478 nan 8.280 nan 0.000 0.497 20 E N 0.316 120.549 120.200 0.056 0.000 2.049 20 E HA -0.171 4.179 4.350 -0.000 0.000 0.198 20 E C 2.373 178.915 176.600 -0.096 0.000 1.007 20 E CA 1.303 57.690 56.400 -0.023 0.000 0.809 20 E CB -0.319 29.405 29.700 0.039 0.000 0.749 20 E HN 0.304 nan 8.360 nan 0.000 0.450 21 L N 0.067 121.246 121.223 -0.073 0.000 1.989 21 L HA -0.187 4.153 4.340 -0.000 0.000 0.211 21 L C 1.949 178.719 176.870 -0.167 0.000 1.071 21 L CA 1.650 56.423 54.840 -0.111 0.000 0.749 21 L CB -0.766 41.245 42.059 -0.081 0.000 0.890 21 L HN 0.195 nan 8.230 nan 0.000 0.431 22 L N -0.151 120.974 121.223 -0.164 0.000 2.079 22 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 22 L C 2.651 179.419 176.870 -0.171 0.000 1.081 22 L CA 1.511 56.255 54.840 -0.160 0.000 0.752 22 L CB -1.286 40.694 42.059 -0.132 0.000 0.896 22 L HN 0.360 nan 8.230 nan 0.000 0.433 23 E N -0.526 119.534 120.200 -0.234 0.000 2.077 23 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 23 E C 2.164 178.682 176.600 -0.136 0.000 0.989 23 E CA 0.942 57.217 56.400 -0.208 0.000 0.800 23 E CB -0.130 29.402 29.700 -0.281 0.000 0.746 23 E HN 0.607 nan 8.360 nan 0.000 0.452 24 Q N -0.147 119.572 119.800 -0.135 0.000 2.167 24 Q HA -0.032 4.308 4.340 -0.000 0.000 0.202 24 Q C 2.184 178.109 176.000 -0.126 0.000 0.970 24 Q CA 0.690 56.426 55.803 -0.112 0.000 0.855 24 Q CB 0.049 28.722 28.738 -0.108 0.000 0.911 24 Q HN 0.295 nan 8.270 nan 0.000 0.438 25 L N 0.263 121.387 121.223 -0.166 0.000 2.591 25 L HA 0.015 4.355 4.340 -0.000 0.000 0.228 25 L C -0.026 176.771 176.870 -0.121 0.000 1.133 25 L CA 0.041 54.769 54.840 -0.186 0.000 0.880 25 L CB 0.043 41.910 42.059 -0.321 0.000 1.033 25 L HN 0.188 nan 8.230 nan 0.000 0.450 26 D N 1.425 121.769 120.400 -0.093 0.000 2.699 26 D HA -0.198 4.442 4.640 -0.000 0.000 0.239 26 D C 0.277 176.557 176.300 -0.033 0.000 1.136 26 D CA 0.828 54.795 54.000 -0.055 0.000 0.668 26 D CB -0.331 40.443 40.800 -0.043 0.000 1.060 26 D HN 0.373 nan 8.370 nan 0.000 0.429 27 Q N -0.143 119.639 119.800 -0.030 0.000 2.256 27 Q HA 0.362 4.702 4.340 -0.000 0.000 0.257 27 Q C -0.024 175.998 176.000 0.037 0.000 0.936 27 Q CA -0.584 55.227 55.803 0.013 0.000 0.903 27 Q CB 1.129 29.890 28.738 0.040 0.000 1.263 27 Q HN 0.117 nan 8.270 nan 0.000 0.440 28 R N 2.265 122.794 120.500 0.048 0.000 2.522 28 R HA -0.006 4.334 4.340 -0.000 0.000 0.284 28 R C 0.205 176.564 176.300 0.098 0.000 1.032 28 R CA 0.345 56.482 56.100 0.062 0.000 1.049 28 R CB 0.396 30.726 30.300 0.050 0.000 0.956 28 R HN 0.681 nan 8.270 nan 0.000 0.422 29 Q N 0.956 120.837 119.800 0.134 0.000 2.281 29 Q HA 0.176 4.515 4.340 -0.000 0.000 0.215 29 Q C -0.038 176.047 176.000 0.142 0.000 0.867 29 Q CA -0.174 55.771 55.803 0.238 0.000 0.940 29 Q CB 1.180 30.137 28.738 0.364 0.000 1.111 29 Q HN 0.670 nan 8.270 nan 0.000 0.513 30 A N 0.514 123.380 122.820 0.077 0.000 2.363 30 A HA 0.516 4.836 4.320 -0.000 0.000 0.270 30 A C 1.141 178.741 177.584 0.026 0.000 1.121 30 A CA 0.517 52.573 52.037 0.032 0.000 0.800 30 A CB -0.096 18.919 19.000 0.024 0.000 1.052 30 A HN 0.434 nan 8.150 nan 0.000 0.493 31 G N 0.392 109.194 108.800 0.004 0.000 2.187 31 G HA2 0.147 4.107 3.960 -0.000 0.000 0.261 31 G HA3 0.147 4.107 3.960 -0.000 0.000 0.261 31 G C 0.417 175.313 174.900 -0.006 0.000 1.000 31 G CA 0.753 45.854 45.100 0.001 0.000 0.718 31 G HN 2.144 nan 8.290 nan 0.000 0.519 32 A N -0.858 121.964 122.820 0.004 0.000 2.350 32 A HA 1.067 5.387 4.320 -0.000 0.000 0.324 32 A C 0.230 177.796 177.584 -0.030 0.000 1.118 32 A CA 0.538 52.562 52.037 -0.022 0.000 0.783 32 A CB 1.781 20.828 19.000 0.079 0.000 1.236 32 A HN 2.023 nan 8.150 nan 0.000 0.457 33 A N 0.895 123.511 122.820 -0.339 0.000 2.430 33 A HA 0.883 5.202 4.320 -0.000 0.000 0.300 33 A C -1.125 176.194 177.584 -0.441 0.000 1.124 33 A CA -0.572 51.292 52.037 -0.288 0.000 0.766 33 A CB 1.363 20.093 19.000 -0.450 0.000 1.328 33 A HN 1.739 nan 8.150 nan 0.000 0.424 34 L N 0.117 121.299 121.223 -0.069 0.000 2.445 34 L HA 0.854 5.194 4.340 -0.000 0.000 0.262 34 L C -0.496 176.385 176.870 0.019 0.000 0.974 34 L CA -0.403 54.359 54.840 -0.129 0.000 0.822 34 L CB 1.976 43.804 42.059 -0.385 0.000 1.339 34 L HN 1.112 nan 8.230 nan 0.000 0.409 35 A N 4.984 127.826 122.820 0.037 0.000 2.413 35 A HA 0.859 5.179 4.320 -0.000 0.000 0.307 35 A C -1.281 176.283 177.584 -0.033 0.000 1.087 35 A CA -0.558 51.508 52.037 0.048 0.000 0.750 35 A CB 1.464 20.535 19.000 0.119 0.000 1.296 35 A HN 0.647 nan 8.150 nan 0.000 0.423 36 I N 1.770 122.322 120.570 -0.029 0.000 2.447 36 I HA 0.280 4.449 4.170 -0.000 0.000 0.287 36 I C -0.488 175.635 176.117 0.009 0.000 1.023 36 I CA -0.596 60.692 61.300 -0.020 0.000 1.083 36 I CB 1.693 39.682 38.000 -0.018 0.000 1.245 36 I HN 0.740 nan 8.210 nan 0.000 0.434 37 N N 5.312 124.017 118.700 0.008 0.000 2.725 37 N HA -0.237 4.503 4.740 -0.000 0.000 0.251 37 N C 0.083 175.599 175.510 0.010 0.000 1.031 37 N CA 0.804 53.862 53.050 0.013 0.000 0.720 37 N CB -0.874 37.630 38.487 0.028 0.000 0.930 37 N HN 0.707 nan 8.380 nan 0.000 0.543 38 Q N -3.043 116.759 119.800 0.002 0.000 2.481 38 Q HA -0.264 4.076 4.340 -0.000 0.000 0.258 38 Q C -0.048 175.961 176.000 0.015 0.000 0.961 38 Q CA 1.857 57.660 55.803 0.001 0.000 1.121 38 Q CB -1.413 27.321 28.738 -0.007 0.000 1.503 38 Q HN 0.825 nan 8.270 nan 0.000 0.544 39 Q N 0.081 119.897 119.800 0.026 0.000 2.337 39 Q HA 0.481 4.821 4.340 -0.000 0.000 0.270 39 Q C -0.615 175.413 176.000 0.047 0.000 1.043 39 Q CA -0.926 54.898 55.803 0.036 0.000 0.794 39 Q CB 1.056 29.814 28.738 0.034 0.000 1.281 39 Q HN 0.174 nan 8.270 nan 0.000 0.446 40 I N 3.173 123.785 120.570 0.070 0.000 2.752 40 I HA 0.025 4.195 4.170 -0.000 0.000 0.287 40 I C -0.113 176.045 176.117 0.068 0.000 1.188 40 I CA 0.216 61.574 61.300 0.096 0.000 1.427 40 I CB 0.919 38.986 38.000 0.113 0.000 1.365 40 I HN 0.431 nan 8.210 nan 0.000 0.585 41 V N 8.327 128.296 119.914 0.092 0.000 2.326 41 V HA 0.248 4.368 4.120 -0.000 0.000 0.281 41 V C -2.131 174.098 176.094 0.224 0.000 1.015 41 V CA -1.744 60.609 62.300 0.089 0.000 0.823 41 V CB 1.461 33.257 31.823 -0.045 0.000 1.009 41 V HN 0.629 nan 8.190 nan 0.000 0.436 42 P HA 0.092 nan 4.420 nan 0.000 0.265 42 P C 0.831 178.012 177.300 -0.197 0.000 1.187 42 P CA 0.075 63.167 63.100 -0.013 0.000 0.766 42 P CB 0.696 32.379 31.700 -0.029 0.000 0.820 43 R N 3.365 123.547 120.500 -0.529 0.000 2.117 43 R HA -0.228 4.112 4.340 -0.000 0.000 0.243 43 R C 1.866 177.664 176.300 -0.836 0.000 1.143 43 R CA 2.059 57.349 56.100 -1.350 0.000 0.968 43 R CB -0.314 29.346 30.300 -1.068 0.000 0.863 43 R HN 0.623 nan 8.270 nan 0.000 0.444 44 E N -0.335 119.626 120.200 -0.398 0.000 2.401 44 E HA -0.231 4.119 4.350 -0.000 0.000 0.199 44 E C 1.115 177.656 176.600 -0.099 0.000 1.023 44 E CA 1.033 57.306 56.400 -0.213 0.000 0.859 44 E CB -0.002 29.617 29.700 -0.134 0.000 0.780 44 E HN 0.533 nan 8.360 nan 0.000 0.523 45 Q N -0.824 118.945 119.800 -0.051 0.000 2.282 45 Q HA 0.039 4.379 4.340 -0.000 0.000 0.206 45 Q C 0.791 176.965 176.000 0.292 0.000 0.878 45 Q CA -0.161 55.713 55.803 0.118 0.000 0.944 45 Q CB 0.171 28.998 28.738 0.149 0.000 1.100 45 Q HN 0.363 nan 8.270 nan 0.000 0.509 46 W N 0.951 122.278 121.300 0.044 0.000 2.363 46 W HA -0.032 4.628 4.660 -0.000 0.000 0.296 46 W C 2.262 178.848 176.519 0.112 0.000 1.212 46 W CA 0.922 58.315 57.345 0.080 0.000 1.260 46 W CB -0.854 28.654 29.460 0.079 0.000 1.131 46 W HN 0.187 nan 8.180 nan 0.000 0.530 47 A N -0.081 122.894 122.820 0.260 0.000 1.933 47 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 47 A C 1.979 179.643 177.584 0.134 0.000 1.175 47 A CA 1.753 53.865 52.037 0.125 0.000 0.628 47 A CB -0.589 18.402 19.000 -0.015 0.000 0.814 47 A HN 0.412 nan 8.150 nan 0.000 0.444 48 Q N -1.857 118.029 119.800 0.143 0.000 2.373 48 Q HA 0.024 4.364 4.340 -0.000 0.000 0.210 48 Q C 0.122 176.206 176.000 0.140 0.000 0.913 48 Q CA -0.047 55.825 55.803 0.116 0.000 0.911 48 Q CB 0.095 28.883 28.738 0.083 0.000 1.040 48 Q HN 0.850 nan 8.270 nan 0.000 0.521 49 H N 0.685 119.821 119.070 0.109 0.000 3.091 49 H HA 0.068 4.624 4.556 -0.000 0.000 0.289 49 H C -0.701 174.668 175.328 0.068 0.000 0.995 49 H CA -0.118 55.985 56.048 0.092 0.000 1.461 49 H CB 0.170 30.005 29.762 0.122 0.000 1.510 49 H HN -0.041 nan 8.280 nan 0.000 0.546 50 I N 6.377 126.844 120.570 -0.173 0.000 2.371 50 I HA 0.013 4.183 4.170 -0.000 0.000 0.290 50 I C -0.405 175.680 176.117 -0.054 0.000 1.028 50 I CA -0.045 61.211 61.300 -0.073 0.000 1.345 50 I CB 1.080 39.031 38.000 -0.082 0.000 1.407 50 I HN 0.408 nan 8.210 nan 0.000 0.501 51 V N 7.447 127.394 119.914 0.055 0.000 2.572 51 V HA 0.143 4.263 4.120 -0.000 0.000 0.291 51 V C 0.353 176.465 176.094 0.030 0.000 1.039 51 V CA -0.474 61.873 62.300 0.079 0.000 1.055 51 V CB 0.557 32.423 31.823 0.072 0.000 0.969 51 V HN 0.592 nan 8.190 nan 0.000 0.482 52 Q N 2.253 122.074 119.800 0.035 0.000 2.204 52 Q HA 0.324 4.664 4.340 -0.000 0.000 0.254 52 Q C -0.139 175.876 176.000 0.025 0.000 0.981 52 Q CA -0.684 55.129 55.803 0.017 0.000 0.897 52 Q CB 1.271 30.016 28.738 0.011 0.000 1.273 52 Q HN 0.832 nan 8.270 nan 0.000 0.464 53 D N -0.487 119.922 120.400 0.016 0.000 2.425 53 D HA 0.137 4.777 4.640 -0.000 0.000 0.247 53 D C 0.616 176.928 176.300 0.020 0.000 1.147 53 D CA 1.223 55.233 54.000 0.017 0.000 0.879 53 D CB 0.497 41.303 40.800 0.010 0.000 1.179 53 D HN 0.739 nan 8.370 nan 0.000 0.456 54 G N 3.631 112.445 108.800 0.023 0.000 2.176 54 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.253 54 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.253 54 G C 0.162 175.079 174.900 0.029 0.000 0.979 54 G CA 0.154 45.268 45.100 0.023 0.000 0.641 54 G HN 0.634 nan 8.290 nan 0.000 0.530 55 D N 1.343 121.765 120.400 0.037 0.000 2.488 55 D HA 0.331 4.971 4.640 -0.000 0.000 0.238 55 D C 0.838 177.160 176.300 0.037 0.000 1.138 55 D CA 0.714 54.741 54.000 0.044 0.000 0.873 55 D CB 0.452 41.290 40.800 0.064 0.000 1.183 55 D HN 0.493 nan 8.370 nan 0.000 0.458 56 Q N 2.159 121.972 119.800 0.022 0.000 2.400 56 Q HA 0.431 4.771 4.340 -0.000 0.000 0.255 56 Q C -0.258 175.726 176.000 -0.026 0.000 1.008 56 Q CA -0.380 55.425 55.803 0.003 0.000 0.841 56 Q CB 1.384 30.120 28.738 -0.004 0.000 1.220 56 Q HN 0.374 nan 8.270 nan 0.000 0.474 57 I N 3.231 123.769 120.570 -0.053 0.000 2.437 57 I HA 0.449 4.618 4.170 -0.000 0.000 0.298 57 I C -0.398 175.532 176.117 -0.313 0.000 0.984 57 I CA -0.847 60.366 61.300 -0.145 0.000 1.214 57 I CB 1.266 39.212 38.000 -0.090 0.000 1.365 57 I HN 0.360 nan 8.210 nan 0.000 0.469 58 L N 6.490 127.552 121.223 -0.269 0.000 2.385 58 L HA 0.558 4.898 4.340 -0.000 0.000 0.273 58 L C -0.976 175.771 176.870 -0.206 0.000 0.990 58 L CA -0.560 54.144 54.840 -0.225 0.000 0.821 58 L CB 2.459 44.519 42.059 0.002 0.000 1.279 58 L HN 0.435 nan 8.230 nan 0.000 0.412 59 L N 4.877 125.936 121.223 -0.272 0.000 2.372 59 L HA 0.616 4.955 4.340 -0.000 0.000 0.274 59 L C -1.435 175.433 176.870 -0.004 0.000 0.988 59 L CA -0.356 54.354 54.840 -0.216 0.000 0.833 59 L CB 1.596 43.522 42.059 -0.221 0.000 1.236 59 L HN 0.574 nan 8.230 nan 0.000 0.410 60 F N 1.786 121.707 119.950 -0.048 0.000 2.664 60 F HA 0.604 5.131 4.527 -0.000 0.000 0.317 60 F C -0.917 174.899 175.800 0.027 0.000 1.108 60 F CA -0.964 57.028 58.000 -0.015 0.000 0.957 60 F CB 1.167 40.151 39.000 -0.027 0.000 1.365 60 F HN 0.269 nan 8.300 nan 0.000 0.475 61 Q N 1.312 121.211 119.800 0.164 0.000 2.226 61 Q HA 0.463 4.803 4.340 -0.000 0.000 0.256 61 Q C -0.750 175.346 176.000 0.160 0.000 0.962 61 Q CA -1.044 54.811 55.803 0.086 0.000 0.887 61 Q CB 3.044 31.831 28.738 0.082 0.000 1.282 61 Q HN 0.796 nan 8.270 nan 0.000 0.449 62 V N 3.109 123.075 119.914 0.087 0.000 2.715 62 V HA 0.239 4.359 4.120 -0.000 0.000 0.299 62 V C -0.327 175.819 176.094 0.086 0.000 1.054 62 V CA 0.131 62.492 62.300 0.101 0.000 1.077 62 V CB 0.362 32.216 31.823 0.052 0.000 0.972 62 V HN 0.571 nan 8.190 nan 0.000 0.484 63 I N 6.336 126.956 120.570 0.085 0.000 2.406 63 I HA 0.504 4.674 4.170 -0.000 0.000 0.290 63 I C 0.706 176.849 176.117 0.043 0.000 0.999 63 I CA -0.288 61.046 61.300 0.057 0.000 1.124 63 I CB 1.720 39.751 38.000 0.053 0.000 1.289 63 I HN 0.735 nan 8.210 nan 0.000 0.441 64 A N 4.680 127.520 122.820 0.032 0.000 2.324 64 A HA 0.409 4.729 4.320 -0.000 0.000 0.220 64 A C 1.133 178.728 177.584 0.018 0.000 1.209 64 A CA 0.118 52.170 52.037 0.024 0.000 0.918 64 A CB 0.023 19.035 19.000 0.020 0.000 0.959 64 A HN 0.733 nan 8.150 nan 0.000 0.507 65 G N -0.547 108.264 108.800 0.018 0.000 2.614 65 G HA2 0.477 4.437 3.960 -0.000 0.000 0.239 65 G HA3 0.477 4.437 3.960 -0.000 0.000 0.239 65 G C 0.258 175.165 174.900 0.012 0.000 1.240 65 G CA 0.452 45.560 45.100 0.014 0.000 0.842 65 G HN 1.038 nan 8.290 nan 0.000 0.584 66 G N 0.000 108.805 108.800 0.009 0.000 0.000 66 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 66 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 66 G CA 0.000 45.104 45.100 0.007 0.000 0.000 66 G HN 0.000 nan 8.290 nan 0.000 0.000