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 2cz8_1_A DATA FIRST_RESID 2 DATA SEQUENCE GKVYKKVELV GTSEEGLEAA IQAALARARK TLRHLDWFEV KEIRGTIGEA DATA SEQUENCE GVKEYQVVLE VGFRLEE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 2 G C 0.000 174.882 174.900 -0.030 0.000 0.946 2 G CA 0.000 45.094 45.100 -0.009 0.000 0.502 3 K N -0.581 119.794 120.400 -0.041 0.000 2.319 3 K HA 0.505 4.822 4.320 -0.005 0.000 0.265 3 K C -0.670 175.843 176.600 -0.146 0.000 1.000 3 K CA -0.017 56.185 56.287 -0.141 0.000 0.943 3 K CB 1.395 33.775 32.500 -0.200 0.000 0.950 3 K HN 0.220 nan 8.250 nan 0.000 0.485 4 V N 2.795 122.548 119.914 -0.269 0.000 2.638 4 V HA 0.320 4.437 4.120 -0.005 0.000 0.306 4 V C -1.242 174.649 176.094 -0.339 0.000 1.052 4 V CA -0.915 61.288 62.300 -0.162 0.000 0.885 4 V CB 1.016 32.790 31.823 -0.082 0.000 0.999 4 V HN 0.563 nan 8.190 nan 0.000 0.424 5 Y N 2.279 122.572 120.300 -0.011 0.000 2.528 5 Y HA 0.696 5.243 4.550 -0.005 0.000 0.335 5 Y C 0.157 175.938 175.900 -0.199 0.000 1.093 5 Y CA -0.929 57.136 58.100 -0.058 0.000 1.134 5 Y CB 1.696 40.259 38.460 0.172 0.000 1.253 5 Y HN 0.513 nan 8.280 nan 0.000 0.478 6 K N 1.347 121.510 120.400 -0.395 0.000 2.318 6 K HA 0.565 4.883 4.320 -0.005 0.000 0.249 6 K C -1.639 174.614 176.600 -0.579 0.000 0.942 6 K CA -0.870 55.105 56.287 -0.520 0.000 0.808 6 K CB 1.288 33.349 32.500 -0.731 0.000 1.189 6 K HN 0.651 nan 8.250 nan 0.000 0.428 7 K N 2.332 122.590 120.400 -0.237 0.000 2.376 7 K HA 0.354 4.671 4.320 -0.005 0.000 0.257 7 K C -1.442 175.163 176.600 0.009 0.000 0.939 7 K CA -0.844 55.362 56.287 -0.135 0.000 0.809 7 K CB 2.300 34.765 32.500 -0.060 0.000 1.121 7 K HN 0.304 nan 8.250 nan 0.000 0.425 8 V N 2.277 122.256 119.914 0.109 0.000 2.667 8 V HA 0.325 4.442 4.120 -0.005 0.000 0.308 8 V C -0.973 175.154 176.094 0.055 0.000 1.048 8 V CA -0.566 61.806 62.300 0.119 0.000 0.928 8 V CB 1.774 33.710 31.823 0.189 0.000 1.004 8 V HN 0.834 nan 8.190 nan 0.000 0.444 9 E N 5.166 125.390 120.200 0.041 0.000 2.134 9 E HA 0.587 4.934 4.350 -0.005 0.000 0.278 9 E C -1.409 175.201 176.600 0.016 0.000 0.959 9 E CA -0.454 55.962 56.400 0.027 0.000 0.783 9 E CB 1.186 30.903 29.700 0.028 0.000 1.095 9 E HN 0.689 nan 8.360 nan 0.000 0.399 10 L N 3.143 124.370 121.223 0.007 0.000 2.301 10 L HA 0.627 4.964 4.340 -0.005 0.000 0.264 10 L C -0.958 175.908 176.870 -0.007 0.000 1.016 10 L CA -1.348 53.488 54.840 -0.007 0.000 0.821 10 L CB 2.244 44.288 42.059 -0.025 0.000 1.346 10 L HN 0.314 nan 8.230 nan 0.000 0.429 11 V N 0.655 120.563 119.914 -0.010 0.000 2.409 11 V HA 0.515 4.632 4.120 -0.005 0.000 0.290 11 V C 0.323 176.408 176.094 -0.014 0.000 1.017 11 V CA -0.556 61.741 62.300 -0.006 0.000 0.841 11 V CB 1.357 33.182 31.823 0.003 0.000 1.003 11 V HN 0.856 nan 8.190 nan 0.000 0.426 12 G N 2.808 111.594 108.800 -0.022 0.000 2.400 12 G HA2 0.664 4.621 3.960 -0.005 0.000 0.301 12 G HA3 0.664 4.621 3.960 -0.005 0.000 0.301 12 G C -0.055 174.844 174.900 -0.003 0.000 1.154 12 G CA -0.058 45.025 45.100 -0.028 0.000 0.852 12 G HN 0.771 nan 8.290 nan 0.000 0.511 13 T N -2.122 112.434 114.554 0.003 0.000 2.906 13 T HA 0.757 5.104 4.350 -0.005 0.000 0.295 13 T C -0.506 174.217 174.700 0.038 0.000 1.061 13 T CA -0.793 61.326 62.100 0.031 0.000 1.000 13 T CB 2.088 70.969 68.868 0.022 0.000 1.103 13 T HN 1.094 nan 8.240 nan 0.000 0.486 14 S N -0.015 115.736 115.700 0.085 0.000 2.543 14 S HA 0.332 4.800 4.470 -0.005 0.000 0.274 14 S C -0.058 174.643 174.600 0.168 0.000 1.149 14 S CA -0.662 57.594 58.200 0.094 0.000 0.866 14 S CB 1.752 64.991 63.200 0.065 0.000 1.111 14 S HN 0.819 nan 8.310 nan 0.000 0.457 15 E N 1.647 121.917 120.200 0.116 0.000 2.442 15 E HA 0.051 4.398 4.350 -0.005 0.000 0.195 15 E C 0.810 177.524 176.600 0.190 0.000 1.030 15 E CA 0.386 56.854 56.400 0.113 0.000 0.869 15 E CB 0.306 30.035 29.700 0.049 0.000 0.857 15 E HN 0.705 nan 8.360 nan 0.000 0.505 16 E N 0.245 120.549 120.200 0.174 0.000 2.244 16 E HA 0.178 4.525 4.350 -0.005 0.000 0.196 16 E C 0.900 177.536 176.600 0.059 0.000 0.939 16 E CA 0.289 56.764 56.400 0.126 0.000 0.884 16 E CB 0.911 30.638 29.700 0.046 0.000 0.850 16 E HN 0.110 nan 8.360 nan 0.000 0.481 17 G N -0.317 108.425 108.800 -0.097 0.000 2.349 17 G HA2 0.197 4.154 3.960 -0.005 0.000 0.294 17 G HA3 0.197 4.154 3.960 -0.005 0.000 0.294 17 G C -0.091 174.501 174.900 -0.512 0.000 1.380 17 G CA -0.873 43.914 45.100 -0.521 0.000 0.811 17 G HN -0.017 nan 8.290 nan 0.000 0.519 18 L N -0.298 120.600 121.223 -0.541 0.000 2.027 18 L HA -0.001 4.336 4.340 -0.005 0.000 0.206 18 L C 2.803 179.575 176.870 -0.163 0.000 1.074 18 L CA 1.624 56.285 54.840 -0.298 0.000 0.745 18 L CB -0.361 41.564 42.059 -0.223 0.000 0.898 18 L HN 0.635 nan 8.230 nan 0.000 0.433 19 E N 0.485 120.601 120.200 -0.139 0.000 2.085 19 E HA -0.207 4.140 4.350 -0.005 0.000 0.194 19 E C 2.266 178.806 176.600 -0.100 0.000 0.994 19 E CA 1.428 57.770 56.400 -0.097 0.000 0.801 19 E CB -0.332 29.328 29.700 -0.068 0.000 0.743 19 E HN 0.454 nan 8.360 nan 0.000 0.453 20 A N 0.890 123.653 122.820 -0.096 0.000 1.933 20 A HA -0.121 4.196 4.320 -0.005 0.000 0.218 20 A C 2.353 179.897 177.584 -0.067 0.000 1.175 20 A CA 1.849 53.844 52.037 -0.069 0.000 0.628 20 A CB -0.808 18.163 19.000 -0.048 0.000 0.814 20 A HN 0.298 nan 8.150 nan 0.000 0.444 21 A N -0.127 122.653 122.820 -0.067 0.000 1.898 21 A HA -0.047 4.270 4.320 -0.005 0.000 0.216 21 A C 2.120 179.650 177.584 -0.090 0.000 1.181 21 A CA 1.448 53.457 52.037 -0.047 0.000 0.620 21 A CB -0.560 18.433 19.000 -0.011 0.000 0.819 21 A HN 0.492 nan 8.150 nan 0.000 0.442 22 I N -0.464 120.026 120.570 -0.133 0.000 2.179 22 I HA -0.280 3.887 4.170 -0.005 0.000 0.242 22 I C 2.719 178.691 176.117 -0.241 0.000 1.088 22 I CA 1.247 62.408 61.300 -0.232 0.000 1.357 22 I CB -0.372 37.441 38.000 -0.311 0.000 1.051 22 I HN 0.358 nan 8.210 nan 0.000 0.409 23 Q N 0.584 120.277 119.800 -0.178 0.000 2.135 23 Q HA -0.199 4.138 4.340 -0.005 0.000 0.204 23 Q C 2.447 178.381 176.000 -0.109 0.000 0.981 23 Q CA 1.834 57.554 55.803 -0.139 0.000 0.856 23 Q CB -0.429 28.254 28.738 -0.092 0.000 0.902 23 Q HN 0.592 nan 8.270 nan 0.000 0.425 24 A N 1.173 123.938 122.820 -0.090 0.000 1.902 24 A HA -0.092 4.225 4.320 -0.005 0.000 0.217 24 A C 2.362 179.899 177.584 -0.077 0.000 1.181 24 A CA 1.885 53.881 52.037 -0.068 0.000 0.623 24 A CB -0.658 18.314 19.000 -0.048 0.000 0.818 24 A HN 0.377 nan 8.150 nan 0.000 0.443 25 A N -0.253 122.509 122.820 -0.096 0.000 1.902 25 A HA -0.021 4.296 4.320 -0.005 0.000 0.217 25 A C 2.155 179.674 177.584 -0.108 0.000 1.181 25 A CA 1.460 53.440 52.037 -0.095 0.000 0.623 25 A CB -0.589 18.348 19.000 -0.104 0.000 0.818 25 A HN 0.473 nan 8.150 nan 0.000 0.443 26 L N -0.917 120.223 121.223 -0.139 0.000 2.093 26 L HA -0.171 4.166 4.340 -0.005 0.000 0.208 26 L C 3.058 179.874 176.870 -0.090 0.000 1.085 26 L CA 0.995 55.761 54.840 -0.124 0.000 0.755 26 L CB -0.602 41.366 42.059 -0.152 0.000 0.904 26 L HN 0.453 nan 8.230 nan 0.000 0.435 27 A N 0.207 122.978 122.820 -0.082 0.000 1.930 27 A HA -0.223 4.094 4.320 -0.005 0.000 0.217 27 A C 2.362 179.906 177.584 -0.067 0.000 1.175 27 A CA 1.601 53.599 52.037 -0.065 0.000 0.627 27 A CB -0.400 18.567 19.000 -0.055 0.000 0.815 27 A HN 0.264 nan 8.150 nan 0.000 0.443 28 R N 0.203 120.661 120.500 -0.070 0.000 2.092 28 R HA 0.063 4.400 4.340 -0.005 0.000 0.231 28 R C 2.109 178.358 176.300 -0.086 0.000 1.119 28 R CA 1.724 57.783 56.100 -0.068 0.000 0.970 28 R CB -0.853 29.411 30.300 -0.060 0.000 0.864 28 R HN 0.368 nan 8.270 nan 0.000 0.440 29 A N 0.595 123.356 122.820 -0.099 0.000 1.908 29 A HA -0.182 4.136 4.320 -0.005 0.000 0.218 29 A C 2.216 179.708 177.584 -0.154 0.000 1.181 29 A CA 1.660 53.617 52.037 -0.135 0.000 0.627 29 A CB -0.612 18.309 19.000 -0.133 0.000 0.818 29 A HN 0.411 nan 8.150 nan 0.000 0.445 30 R N -0.482 119.948 120.500 -0.118 0.000 2.193 30 R HA -0.115 4.222 4.340 -0.005 0.000 0.229 30 R C 1.559 177.795 176.300 -0.107 0.000 1.110 30 R CA 1.214 57.248 56.100 -0.110 0.000 0.988 30 R CB -0.066 30.189 30.300 -0.075 0.000 0.871 30 R HN 0.265 nan 8.270 nan 0.000 0.458 31 K N -0.398 119.944 120.400 -0.096 0.000 2.148 31 K HA -0.076 4.241 4.320 -0.005 0.000 0.204 31 K C 1.736 178.279 176.600 -0.094 0.000 1.050 31 K CA 1.936 58.173 56.287 -0.082 0.000 0.942 31 K CB 0.068 32.527 32.500 -0.068 0.000 0.724 31 K HN 0.456 nan 8.250 nan 0.000 0.446 32 T N -3.349 111.132 114.554 -0.122 0.000 2.969 32 T HA 0.288 4.635 4.350 -0.005 0.000 0.258 32 T C 0.771 175.358 174.700 -0.188 0.000 0.962 32 T CA -0.382 61.640 62.100 -0.129 0.000 0.903 32 T CB 0.175 68.977 68.868 -0.110 0.000 1.177 32 T HN -0.119 nan 8.240 nan 0.000 0.511 33 L N 1.480 122.544 121.223 -0.264 0.000 2.331 33 L HA 0.689 5.026 4.340 -0.005 0.000 0.275 33 L C 0.089 176.767 176.870 -0.321 0.000 1.022 33 L CA -1.255 53.335 54.840 -0.416 0.000 0.812 33 L CB 1.717 43.333 42.059 -0.737 0.000 1.257 33 L HN -0.015 nan 8.230 nan 0.000 0.435 34 R N 0.398 120.715 120.500 -0.305 0.000 2.832 34 R HA 0.474 4.811 4.340 -0.005 0.000 0.271 34 R C -0.698 175.500 176.300 -0.170 0.000 0.996 34 R CA -0.975 54.924 56.100 -0.334 0.000 0.977 34 R CB 1.116 31.110 30.300 -0.511 0.000 1.168 34 R HN 0.625 nan 8.270 nan 0.000 0.482 35 H N -0.026 119.092 119.070 0.080 0.000 2.826 35 H HA -0.155 4.398 4.556 -0.004 0.000 0.306 35 H C -0.602 174.861 175.328 0.225 0.000 1.235 35 H CA 0.261 56.401 56.048 0.153 0.000 1.150 35 H CB -1.800 28.068 29.762 0.176 0.000 1.409 35 H HN 0.422 nan 8.280 nan 0.000 0.420 36 L N 1.072 122.420 121.223 0.209 0.000 2.462 36 L HA 0.009 4.346 4.340 -0.005 0.000 0.272 36 L C 1.259 178.278 176.870 0.247 0.000 1.166 36 L CA 0.514 55.474 54.840 0.200 0.000 0.880 36 L CB 0.484 42.587 42.059 0.074 0.000 1.142 36 L HN 0.151 nan 8.230 nan 0.000 0.473 37 D N 1.765 122.342 120.400 0.296 0.000 2.766 37 D HA 0.096 4.733 4.640 -0.005 0.000 0.284 37 D C -0.183 176.361 176.300 0.406 0.000 1.050 37 D CA 0.539 54.760 54.000 0.368 0.000 0.945 37 D CB 0.608 41.725 40.800 0.529 0.000 1.272 37 D HN 0.566 nan 8.370 nan 0.000 0.482 38 W N 1.023 122.394 121.300 0.118 0.000 3.025 38 W HA 0.578 5.236 4.660 -0.003 0.000 0.343 38 W C -1.870 174.738 176.519 0.149 0.000 1.246 38 W CA -1.375 55.997 57.345 0.045 0.000 1.178 38 W CB 0.430 29.835 29.460 -0.091 0.000 1.463 38 W HN -0.175 nan 8.180 nan 0.000 0.578 39 F N -0.190 119.788 119.950 0.046 0.000 2.626 39 F HA 0.831 5.356 4.527 -0.003 0.000 0.311 39 F C -1.195 174.677 175.800 0.121 0.000 1.088 39 F CA -1.663 56.293 58.000 -0.073 0.000 0.949 39 F CB 2.083 41.062 39.000 -0.035 0.000 1.322 39 F HN 0.473 nan 8.300 nan 0.000 0.461 40 E N 1.568 121.922 120.200 0.257 0.000 2.260 40 E HA 0.482 4.829 4.350 -0.005 0.000 0.266 40 E C -1.546 175.192 176.600 0.231 0.000 0.887 40 E CA -1.125 55.395 56.400 0.200 0.000 0.777 40 E CB 2.895 32.708 29.700 0.188 0.000 1.205 40 E HN 0.540 nan 8.360 nan 0.000 0.414 41 V N 4.484 124.532 119.914 0.224 0.000 2.508 41 V HA 0.033 4.150 4.120 -0.005 0.000 0.281 41 V C 0.895 177.053 176.094 0.108 0.000 1.041 41 V CA 0.026 62.427 62.300 0.169 0.000 1.016 41 V CB 0.876 32.794 31.823 0.158 0.000 0.984 41 V HN 0.644 nan 8.190 nan 0.000 0.478 42 K N 3.064 123.516 120.400 0.086 0.000 2.244 42 K HA 0.291 4.609 4.320 -0.005 0.000 0.200 42 K C 0.282 176.914 176.600 0.054 0.000 1.052 42 K CA 0.604 56.930 56.287 0.065 0.000 0.980 42 K CB 0.594 33.128 32.500 0.057 0.000 0.838 42 K HN 0.785 nan 8.250 nan 0.000 0.481 43 E N 0.068 120.300 120.200 0.053 0.000 2.372 43 E HA 0.453 4.800 4.350 -0.005 0.000 0.279 43 E C -1.016 175.614 176.600 0.051 0.000 0.946 43 E CA -0.440 55.987 56.400 0.047 0.000 0.769 43 E CB 2.578 32.301 29.700 0.039 0.000 1.230 43 E HN -0.109 nan 8.360 nan 0.000 0.442 44 I N 2.697 123.300 120.570 0.053 0.000 2.447 44 I HA 0.480 4.647 4.170 -0.005 0.000 0.287 44 I C -0.135 176.023 176.117 0.068 0.000 1.023 44 I CA -0.506 60.834 61.300 0.067 0.000 1.083 44 I CB 1.020 39.062 38.000 0.071 0.000 1.245 44 I HN 0.514 nan 8.210 nan 0.000 0.434 45 R N 4.442 124.986 120.500 0.073 0.000 2.929 45 R HA 0.969 5.306 4.340 -0.005 0.000 0.259 45 R C -0.747 175.582 176.300 0.048 0.000 1.141 45 R CA -1.131 55.001 56.100 0.052 0.000 0.991 45 R CB 1.991 32.309 30.300 0.031 0.000 1.287 45 R HN 0.621 nan 8.270 nan 0.000 0.450 46 G N -0.295 108.506 108.800 0.001 0.000 2.349 46 G HA2 0.377 4.334 3.960 -0.005 0.000 0.294 46 G HA3 0.377 4.334 3.960 -0.005 0.000 0.294 46 G C -1.324 173.536 174.900 -0.066 0.000 1.380 46 G CA -0.293 44.779 45.100 -0.047 0.000 0.811 46 G HN 0.805 nan 8.290 nan 0.000 0.519 47 T N -1.622 112.876 114.554 -0.093 0.000 2.945 47 T HA 0.789 5.136 4.350 -0.005 0.000 0.286 47 T C -0.077 174.561 174.700 -0.104 0.000 1.025 47 T CA -0.676 61.378 62.100 -0.077 0.000 1.039 47 T CB 1.700 70.532 68.868 -0.059 0.000 1.068 47 T HN 0.557 nan 8.240 nan 0.000 0.497 48 I N 0.865 121.390 120.570 -0.075 0.000 2.474 48 I HA 0.676 4.843 4.170 -0.005 0.000 0.294 48 I C 0.723 176.805 176.117 -0.057 0.000 1.005 48 I CA -0.800 60.456 61.300 -0.074 0.000 1.113 48 I CB 1.974 39.941 38.000 -0.055 0.000 1.289 48 I HN 0.980 nan 8.210 nan 0.000 0.436 49 G N 3.069 111.834 108.800 -0.058 0.000 3.222 49 G HA2 0.368 4.325 3.960 -0.005 0.000 0.263 49 G HA3 0.368 4.325 3.960 -0.005 0.000 0.263 49 G C 0.236 175.116 174.900 -0.034 0.000 1.312 49 G CA -0.242 44.833 45.100 -0.042 0.000 0.934 49 G HN 0.634 nan 8.290 nan 0.000 0.577 50 E N -0.394 119.791 120.200 -0.026 0.000 2.110 50 E HA 0.065 4.412 4.350 -0.005 0.000 0.193 50 E C 1.919 178.507 176.600 -0.019 0.000 0.988 50 E CA 1.702 58.090 56.400 -0.020 0.000 0.804 50 E CB -0.271 29.420 29.700 -0.015 0.000 0.745 50 E HN 0.465 nan 8.360 nan 0.000 0.458 51 A N -0.028 122.778 122.820 -0.023 0.000 2.278 51 A HA 0.608 4.925 4.320 -0.005 0.000 0.212 51 A C 1.354 178.923 177.584 -0.026 0.000 1.213 51 A CA 0.532 52.558 52.037 -0.019 0.000 0.840 51 A CB -0.540 18.452 19.000 -0.014 0.000 0.866 51 A HN 0.497 nan 8.150 nan 0.000 0.489 52 G N -1.234 107.544 108.800 -0.038 0.000 3.050 52 G HA2 -0.162 3.795 3.960 -0.005 0.000 0.234 52 G HA3 -0.162 3.795 3.960 -0.005 0.000 0.234 52 G C -0.009 174.836 174.900 -0.091 0.000 1.521 52 G CA -0.280 44.791 45.100 -0.049 0.000 1.090 52 G HN 0.716 nan 8.290 nan 0.000 0.556 53 V N 2.643 122.473 119.914 -0.140 0.000 2.655 53 V HA 0.382 4.499 4.120 -0.005 0.000 0.300 53 V C 1.599 177.564 176.094 -0.216 0.000 1.044 53 V CA 1.727 63.861 62.300 -0.276 0.000 1.095 53 V CB 1.377 32.849 31.823 -0.586 0.000 0.952 53 V HN 0.894 nan 8.190 nan 0.000 0.485 54 K N 3.372 123.654 120.400 -0.198 0.000 2.161 54 K HA 0.200 4.517 4.320 -0.005 0.000 0.205 54 K C 0.646 177.168 176.600 -0.130 0.000 1.035 54 K CA 0.362 56.575 56.287 -0.123 0.000 0.970 54 K CB 0.382 32.831 32.500 -0.085 0.000 0.866 54 K HN 0.772 nan 8.250 nan 0.000 0.461 55 E N -0.225 119.878 120.200 -0.161 0.000 2.278 55 E HA 0.160 4.507 4.350 -0.005 0.000 0.272 55 E C -1.685 174.832 176.600 -0.138 0.000 0.890 55 E CA -0.745 55.594 56.400 -0.102 0.000 0.770 55 E CB 0.994 30.670 29.700 -0.039 0.000 1.212 55 E HN 0.081 nan 8.360 nan 0.000 0.415 56 Y N 2.175 122.471 120.300 -0.008 0.000 2.304 56 Y HA 0.226 4.773 4.550 -0.005 0.000 0.328 56 Y C 0.179 176.073 175.900 -0.010 0.000 1.123 56 Y CA -0.015 58.081 58.100 -0.007 0.000 1.218 56 Y CB 1.423 39.878 38.460 -0.008 0.000 1.207 56 Y HN 0.378 nan 8.280 nan 0.000 0.495 57 Q N 2.635 122.521 119.800 0.144 0.000 2.320 57 Q HA 0.501 4.838 4.340 -0.005 0.000 0.268 57 Q C -1.513 174.530 176.000 0.072 0.000 1.023 57 Q CA -0.753 55.097 55.803 0.077 0.000 0.744 57 Q CB 2.341 31.103 28.738 0.040 0.000 1.246 57 Q HN 0.389 nan 8.270 nan 0.000 0.462 58 V N 3.261 123.204 119.914 0.048 0.000 2.357 58 V HA 0.295 4.412 4.120 -0.005 0.000 0.284 58 V C -0.098 176.008 176.094 0.019 0.000 1.018 58 V CA -0.754 61.565 62.300 0.032 0.000 0.841 58 V CB 1.569 33.396 31.823 0.007 0.000 0.991 58 V HN 0.522 nan 8.190 nan 0.000 0.437 59 V N 7.268 127.201 119.914 0.031 0.000 2.432 59 V HA 0.509 4.626 4.120 -0.005 0.000 0.271 59 V C -0.140 175.978 176.094 0.041 0.000 1.046 59 V CA -0.281 62.036 62.300 0.029 0.000 0.945 59 V CB 0.988 32.831 31.823 0.032 0.000 0.992 59 V HN 0.747 nan 8.190 nan 0.000 0.471 60 L N 2.835 124.079 121.223 0.035 0.000 2.415 60 L HA 0.808 5.145 4.340 -0.005 0.000 0.256 60 L C -0.614 176.287 176.870 0.052 0.000 1.010 60 L CA -0.923 53.956 54.840 0.065 0.000 0.826 60 L CB 1.670 43.773 42.059 0.073 0.000 1.405 60 L HN 0.303 nan 8.230 nan 0.000 0.410 61 E N 0.999 121.240 120.200 0.069 0.000 2.175 61 E HA 0.605 4.953 4.350 -0.005 0.000 0.278 61 E C -1.162 175.416 176.600 -0.036 0.000 0.969 61 E CA -0.548 55.864 56.400 0.021 0.000 0.796 61 E CB 2.557 32.277 29.700 0.033 0.000 1.104 61 E HN 0.515 nan 8.360 nan 0.000 0.395 62 V N 1.971 121.839 119.914 -0.076 0.000 2.409 62 V HA 0.497 4.614 4.120 -0.005 0.000 0.291 62 V C 0.441 176.369 176.094 -0.276 0.000 1.020 62 V CA -0.802 61.418 62.300 -0.133 0.000 0.848 62 V CB 1.788 33.602 31.823 -0.015 0.000 0.990 62 V HN 0.700 nan 8.190 nan 0.000 0.430 63 G N 4.479 112.767 108.800 -0.855 0.000 2.356 63 G HA2 0.752 4.709 3.960 -0.005 0.000 0.322 63 G HA3 0.752 4.709 3.960 -0.005 0.000 0.322 63 G C -1.046 173.616 174.900 -0.396 0.000 1.125 63 G CA -0.368 43.984 45.100 -1.247 0.000 0.885 63 G HN 0.709 nan 8.290 nan 0.000 0.467 64 F N 0.056 119.937 119.950 -0.115 0.000 2.613 64 F HA 0.708 5.233 4.527 -0.003 0.000 0.310 64 F C -0.306 175.676 175.800 0.304 0.000 1.085 64 F CA -1.715 56.377 58.000 0.153 0.000 0.945 64 F CB 1.715 40.755 39.000 0.067 0.000 1.298 64 F HN 0.512 nan 8.300 nan 0.000 0.455 65 R N 2.858 123.604 120.500 0.410 0.000 2.340 65 R HA 0.541 4.878 4.340 -0.005 0.000 0.300 65 R C -1.087 175.249 176.300 0.061 0.000 1.069 65 R CA -0.458 55.619 56.100 -0.039 0.000 0.984 65 R CB 0.656 30.845 30.300 -0.184 0.000 1.003 65 R HN 0.888 nan 8.270 nan 0.000 0.459 66 L N 3.457 124.613 121.223 -0.113 0.000 2.375 66 L HA 0.265 4.602 4.340 -0.005 0.000 0.271 66 L C 0.399 177.258 176.870 -0.018 0.000 1.107 66 L CA -0.275 54.572 54.840 0.011 0.000 0.806 66 L CB 1.346 43.375 42.059 -0.050 0.000 1.146 66 L HN 0.632 nan 8.230 nan 0.000 0.447 67 E N 1.816 122.053 120.200 0.063 0.000 2.319 67 E HA 0.209 4.557 4.350 -0.005 0.000 0.268 67 E C -0.699 175.902 176.600 0.002 0.000 1.050 67 E CA -0.563 55.853 56.400 0.028 0.000 0.878 67 E CB 1.342 31.103 29.700 0.102 0.000 1.066 67 E HN 0.508 nan 8.360 nan 0.000 0.406 68 E N 0.000 120.191 120.200 -0.015 0.000 2.725 68 E HA 0.000 4.347 4.350 -0.005 0.000 0.291 68 E CA 0.000 56.392 56.400 -0.014 0.000 0.976 68 E CB 0.000 29.682 29.700 -0.030 0.000 0.812 68 E HN 0.000 nan 8.360 nan 0.000 0.440