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 2qif_1_B DATA FIRST_RESID 1 DATA SEQUENCE MEQKTLQVEG MSCQHCVKAV ETSVGELDGV SAVHVNLEAG KVDVSFDADK DATA SEQUENCE VSVKDIADAI EDQGYDVA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.161 176.300 -0.232 0.000 1.140 1 M CA 0.000 55.208 55.300 -0.154 0.000 0.988 1 M CB 0.000 32.539 32.600 -0.102 0.000 1.302 2 E N 2.095 122.031 120.200 -0.440 0.000 2.232 2 E HA 0.813 5.160 4.350 -0.005 0.000 0.265 2 E C -1.230 175.030 176.600 -0.566 0.000 1.001 2 E CA -0.500 55.543 56.400 -0.594 0.000 0.870 2 E CB 1.414 30.567 29.700 -0.911 0.000 1.175 2 E HN 0.566 nan 8.360 nan 0.000 0.407 3 Q N 0.584 120.231 119.800 -0.255 0.000 2.379 3 Q HA 0.619 4.956 4.340 -0.005 0.000 0.278 3 Q C -1.260 174.874 176.000 0.224 0.000 1.068 3 Q CA -1.058 54.772 55.803 0.045 0.000 0.816 3 Q CB 2.748 31.501 28.738 0.024 0.000 1.387 3 Q HN 0.179 nan 8.270 nan 0.000 0.413 4 K N 0.459 121.044 120.400 0.309 0.000 2.525 4 K HA 0.486 4.803 4.320 -0.005 0.000 0.254 4 K C -1.660 175.015 176.600 0.126 0.000 0.934 4 K CA -0.176 56.240 56.287 0.214 0.000 0.802 4 K CB 2.355 34.999 32.500 0.240 0.000 1.295 4 K HN 0.515 nan 8.250 nan 0.000 0.433 5 T N 4.066 118.669 114.554 0.083 0.000 2.794 5 T HA 0.552 4.899 4.350 -0.005 0.000 0.280 5 T C -0.713 174.009 174.700 0.037 0.000 0.987 5 T CA -0.617 61.517 62.100 0.057 0.000 0.993 5 T CB 0.410 69.308 68.868 0.049 0.000 0.939 5 T HN 0.346 nan 8.240 nan 0.000 0.449 6 L N 2.783 124.019 121.223 0.022 0.000 2.346 6 L HA 0.553 4.890 4.340 -0.005 0.000 0.274 6 L C -0.126 176.747 176.870 0.005 0.000 1.007 6 L CA -1.154 53.692 54.840 0.010 0.000 0.818 6 L CB 2.086 44.144 42.059 -0.001 0.000 1.284 6 L HN 0.482 nan 8.230 nan 0.000 0.424 7 Q N 2.197 122.000 119.800 0.005 0.000 2.256 7 Q HA 0.511 4.849 4.340 -0.005 0.000 0.254 7 Q C -1.478 174.522 176.000 -0.000 0.000 0.916 7 Q CA -0.219 55.585 55.803 0.001 0.000 0.932 7 Q CB 1.639 30.380 28.738 0.005 0.000 1.207 7 Q HN 0.392 nan 8.270 nan 0.000 0.426 8 V N 4.775 124.681 119.914 -0.013 0.000 2.531 8 V HA 0.416 4.533 4.120 -0.005 0.000 0.301 8 V C -0.803 175.283 176.094 -0.014 0.000 1.034 8 V CA -0.790 61.505 62.300 -0.009 0.000 0.865 8 V CB 1.843 33.639 31.823 -0.045 0.000 0.995 8 V HN 0.909 nan 8.190 nan 0.000 0.424 9 E N 2.704 122.921 120.200 0.029 0.000 2.202 9 E HA 0.726 5.073 4.350 -0.005 0.000 0.272 9 E C 0.821 177.479 176.600 0.098 0.000 0.951 9 E CA -0.249 56.174 56.400 0.038 0.000 0.813 9 E CB 2.019 31.744 29.700 0.042 0.000 1.151 9 E HN 0.939 nan 8.360 nan 0.000 0.398 10 G N 1.919 110.768 108.800 0.081 0.000 2.238 10 G HA2 -0.247 3.710 3.960 -0.005 0.000 0.217 10 G HA3 -0.247 3.710 3.960 -0.005 0.000 0.217 10 G C 0.219 175.204 174.900 0.142 0.000 0.996 10 G CA -0.398 44.812 45.100 0.182 0.000 0.632 10 G HN 0.410 nan 8.290 nan 0.000 0.503 11 M N 1.787 121.303 119.600 -0.140 0.000 2.228 11 M HA 0.460 4.937 4.480 -0.005 0.000 0.351 11 M C 1.415 177.663 176.300 -0.086 0.000 1.233 11 M CA 0.927 56.056 55.300 -0.286 0.000 1.129 11 M CB 1.272 33.593 32.600 -0.465 0.000 1.604 11 M HN 0.476 nan 8.290 nan 0.000 0.457 12 S N 0.341 116.025 115.700 -0.027 0.000 2.728 12 S HA 0.303 4.771 4.470 -0.005 0.000 0.257 12 S C 0.115 174.717 174.600 0.003 0.000 1.060 12 S CA -0.270 57.933 58.200 0.005 0.000 1.126 12 S CB 0.005 63.230 63.200 0.043 0.000 1.099 12 S HN 0.924 nan 8.310 nan 0.000 0.617 13 C N -0.593 118.706 119.300 -0.002 0.000 3.284 13 C HA 0.594 5.051 4.460 -0.005 0.000 0.348 13 C C 0.739 175.709 174.990 -0.034 0.000 1.448 13 C CA -0.552 58.464 59.018 -0.003 0.000 1.223 13 C CB 0.926 28.697 27.740 0.052 0.000 1.588 13 C HN 0.073 nan 8.230 nan 0.000 0.451 14 Q N -0.099 119.650 119.800 -0.085 0.000 2.291 14 Q HA -0.086 4.252 4.340 -0.005 0.000 0.205 14 Q C 1.632 177.566 176.000 -0.109 0.000 0.970 14 Q CA 2.021 57.752 55.803 -0.120 0.000 0.876 14 Q CB -0.544 28.101 28.738 -0.156 0.000 0.935 14 Q HN 0.950 nan 8.270 nan 0.000 0.455 15 H N -1.222 117.846 119.070 -0.003 0.000 2.387 15 H HA -0.089 4.466 4.556 -0.003 0.000 0.299 15 H C 2.244 177.587 175.328 0.025 0.000 1.090 15 H CA 1.452 57.508 56.048 0.013 0.000 1.332 15 H CB 0.062 29.839 29.762 0.026 0.000 1.386 15 H HN 0.215 nan 8.280 nan 0.000 0.516 16 C N -0.255 119.130 119.300 0.141 0.000 2.429 16 C HA -0.116 4.341 4.460 -0.005 0.000 0.277 16 C C 2.812 177.777 174.990 -0.042 0.000 1.262 16 C CA 0.675 59.738 59.018 0.075 0.000 1.733 16 C CB -0.691 27.015 27.740 -0.058 0.000 2.010 16 C HN 0.386 nan 8.230 nan 0.000 0.483 17 V N 1.345 121.214 119.914 -0.075 0.000 2.287 17 V HA -0.282 3.835 4.120 -0.005 0.000 0.248 17 V C 2.491 178.556 176.094 -0.048 0.000 1.053 17 V CA 2.439 64.680 62.300 -0.099 0.000 1.027 17 V CB -0.684 31.077 31.823 -0.103 0.000 0.646 17 V HN 0.587 nan 8.190 nan 0.000 0.447 18 K N 0.277 120.671 120.400 -0.010 0.000 2.097 18 K HA -0.102 4.215 4.320 -0.005 0.000 0.205 18 K C 2.117 178.741 176.600 0.040 0.000 1.050 18 K CA 1.390 57.685 56.287 0.014 0.000 0.938 18 K CB -0.395 32.123 32.500 0.030 0.000 0.718 18 K HN 0.415 nan 8.250 nan 0.000 0.442 19 A N 0.328 123.193 122.820 0.075 0.000 1.902 19 A HA -0.108 4.209 4.320 -0.005 0.000 0.217 19 A C 2.220 179.858 177.584 0.091 0.000 1.181 19 A CA 1.714 53.812 52.037 0.101 0.000 0.623 19 A CB -0.637 18.464 19.000 0.169 0.000 0.818 19 A HN 0.159 nan 8.150 nan 0.000 0.443 20 V N 0.592 120.549 119.914 0.072 0.000 2.307 20 V HA -0.208 3.909 4.120 -0.005 0.000 0.245 20 V C 2.512 178.615 176.094 0.015 0.000 1.045 20 V CA 2.034 64.360 62.300 0.044 0.000 1.024 20 V CB -0.772 31.031 31.823 -0.033 0.000 0.651 20 V HN 0.597 nan 8.190 nan 0.000 0.449 21 E N 0.082 120.280 120.200 -0.003 0.000 2.085 21 E HA -0.205 4.142 4.350 -0.005 0.000 0.194 21 E C 2.232 178.841 176.600 0.014 0.000 0.994 21 E CA 1.952 58.352 56.400 0.000 0.000 0.801 21 E CB -0.668 29.029 29.700 -0.005 0.000 0.743 21 E HN 0.573 nan 8.360 nan 0.000 0.453 22 T N 1.595 116.162 114.554 0.021 0.000 2.708 22 T HA -0.138 4.210 4.350 -0.005 0.000 0.266 22 T C 2.287 177.000 174.700 0.022 0.000 1.037 22 T CA 1.974 64.088 62.100 0.023 0.000 1.146 22 T CB -0.264 68.621 68.868 0.029 0.000 0.865 22 T HN 0.326 nan 8.240 nan 0.000 0.435 23 S N 1.047 116.763 115.700 0.027 0.000 2.383 23 S HA -0.042 4.426 4.470 -0.005 0.000 0.227 23 S C 2.168 176.775 174.600 0.011 0.000 1.026 23 S CA 0.752 58.964 58.200 0.021 0.000 0.981 23 S CB -0.763 62.455 63.200 0.028 0.000 0.818 23 S HN 0.294 nan 8.310 nan 0.000 0.472 24 V N 2.171 122.091 119.914 0.009 0.000 2.407 24 V HA 0.072 4.189 4.120 -0.005 0.000 0.245 24 V C 2.873 178.969 176.094 0.003 0.000 1.041 24 V CA 1.633 63.930 62.300 -0.005 0.000 1.040 24 V CB -1.495 30.322 31.823 -0.010 0.000 0.671 24 V HN 0.634 nan 8.190 nan 0.000 0.455 25 G N -0.773 108.035 108.800 0.014 0.000 2.443 25 G HA2 -0.216 3.741 3.960 -0.005 0.000 0.219 25 G HA3 -0.216 3.741 3.960 -0.005 0.000 0.219 25 G C 1.413 176.326 174.900 0.020 0.000 1.131 25 G CA 0.569 45.682 45.100 0.022 0.000 0.775 25 G HN 0.544 nan 8.290 nan 0.000 0.547 26 E N -0.577 119.632 120.200 0.015 0.000 2.427 26 E HA 0.130 4.477 4.350 -0.005 0.000 0.196 26 E C 0.448 177.055 176.600 0.012 0.000 1.028 26 E CA -0.378 56.030 56.400 0.014 0.000 0.864 26 E CB -0.021 29.686 29.700 0.011 0.000 0.813 26 E HN 0.336 nan 8.360 nan 0.000 0.514 27 L N 1.869 123.098 121.223 0.009 0.000 2.360 27 L HA 0.073 4.410 4.340 -0.005 0.000 0.276 27 L C 0.227 177.109 176.870 0.019 0.000 1.121 27 L CA -0.606 54.237 54.840 0.005 0.000 0.845 27 L CB 0.388 42.439 42.059 -0.013 0.000 1.143 27 L HN -0.029 nan 8.230 nan 0.000 0.452 28 D N 2.512 122.924 120.400 0.020 0.000 2.450 28 D HA 0.294 4.931 4.640 -0.005 0.000 0.247 28 D C 0.998 177.327 176.300 0.047 0.000 1.162 28 D CA 1.448 55.466 54.000 0.030 0.000 0.879 28 D CB 0.887 41.702 40.800 0.024 0.000 1.163 28 D HN 0.717 nan 8.370 nan 0.000 0.472 29 G N 2.139 110.976 108.800 0.061 0.000 2.238 29 G HA2 -0.210 3.747 3.960 -0.005 0.000 0.217 29 G HA3 -0.210 3.747 3.960 -0.005 0.000 0.217 29 G C 0.229 175.210 174.900 0.135 0.000 0.996 29 G CA 0.024 45.181 45.100 0.095 0.000 0.632 29 G HN 0.629 nan 8.290 nan 0.000 0.503 30 V N 2.524 122.503 119.914 0.108 0.000 2.555 30 V HA 0.476 4.593 4.120 -0.005 0.000 0.286 30 V C 1.661 177.815 176.094 0.100 0.000 1.044 30 V CA 0.981 63.359 62.300 0.130 0.000 1.026 30 V CB 1.512 33.379 31.823 0.074 0.000 0.981 30 V HN 0.805 nan 8.190 nan 0.000 0.480 31 S N 3.192 118.959 115.700 0.112 0.000 2.502 31 S HA 0.553 5.021 4.470 -0.005 0.000 0.228 31 S C 0.546 175.185 174.600 0.065 0.000 1.061 31 S CA 0.379 58.622 58.200 0.071 0.000 0.935 31 S CB 0.449 63.682 63.200 0.054 0.000 0.809 31 S HN 1.281 nan 8.310 nan 0.000 0.510 32 A N 0.322 123.191 122.820 0.081 0.000 2.605 32 A HA 0.691 5.008 4.320 -0.005 0.000 0.294 32 A C -1.438 176.198 177.584 0.086 0.000 1.062 32 A CA -0.641 51.440 52.037 0.072 0.000 0.682 32 A CB 1.398 20.435 19.000 0.061 0.000 1.278 32 A HN 0.447 nan 8.150 nan 0.000 0.410 33 V N 1.243 121.206 119.914 0.081 0.000 2.876 33 V HA 0.714 4.831 4.120 -0.005 0.000 0.312 33 V C -0.837 175.333 176.094 0.127 0.000 1.085 33 V CA -0.484 61.864 62.300 0.082 0.000 0.945 33 V CB 2.035 33.884 31.823 0.043 0.000 1.017 33 V HN 1.133 nan 8.190 nan 0.000 0.428 34 H N 1.745 120.822 119.070 0.012 0.000 2.856 34 H HA 0.748 5.302 4.556 -0.004 0.000 0.355 34 H C -1.600 173.724 175.328 -0.008 0.000 1.079 34 H CA -0.397 55.653 56.048 0.002 0.000 1.240 34 H CB 1.983 31.748 29.762 0.005 0.000 1.701 34 H HN 0.427 nan 8.280 nan 0.000 0.527 35 V N 5.128 124.677 119.914 -0.609 0.000 2.435 35 V HA 0.273 4.391 4.120 -0.005 0.000 0.290 35 V C -0.070 175.673 176.094 -0.585 0.000 1.030 35 V CA -0.953 61.078 62.300 -0.448 0.000 0.881 35 V CB 1.416 33.078 31.823 -0.268 0.000 0.983 35 V HN 0.800 nan 8.190 nan 0.000 0.445 36 N N 4.304 122.824 118.700 -0.299 0.000 2.558 36 N HA 0.305 5.042 4.740 -0.005 0.000 0.242 36 N C 0.593 176.035 175.510 -0.114 0.000 0.979 36 N CA -0.335 52.622 53.050 -0.155 0.000 0.931 36 N CB 1.452 39.925 38.487 -0.024 0.000 1.122 36 N HN 0.723 nan 8.380 nan 0.000 0.508 37 L N 2.238 123.393 121.223 -0.114 0.000 2.017 37 L HA -0.069 4.268 4.340 -0.005 0.000 0.208 37 L C 1.996 178.825 176.870 -0.068 0.000 1.073 37 L CA 1.259 56.038 54.840 -0.102 0.000 0.745 37 L CB 0.010 42.013 42.059 -0.093 0.000 0.894 37 L HN 0.608 nan 8.230 nan 0.000 0.432 38 E N -0.148 120.024 120.200 -0.046 0.000 2.085 38 E HA -0.241 4.106 4.350 -0.005 0.000 0.194 38 E C 1.822 178.407 176.600 -0.024 0.000 0.994 38 E CA 1.569 57.952 56.400 -0.028 0.000 0.801 38 E CB 0.076 29.767 29.700 -0.015 0.000 0.743 38 E HN 0.544 nan 8.360 nan 0.000 0.453 39 A N -0.446 122.359 122.820 -0.024 0.000 2.238 39 A HA 0.268 4.585 4.320 -0.005 0.000 0.210 39 A C 1.429 178.999 177.584 -0.024 0.000 1.179 39 A CA 0.917 52.945 52.037 -0.015 0.000 0.827 39 A CB 0.072 19.070 19.000 -0.002 0.000 0.856 39 A HN 0.270 nan 8.150 nan 0.000 0.488 40 G N 0.190 108.963 108.800 -0.044 0.000 2.314 40 G HA2 -0.222 3.735 3.960 -0.005 0.000 0.292 40 G HA3 -0.222 3.735 3.960 -0.005 0.000 0.292 40 G C -0.164 174.708 174.900 -0.046 0.000 1.059 40 G CA 0.635 45.701 45.100 -0.056 0.000 0.982 40 G HN 0.423 nan 8.290 nan 0.000 0.505 41 K N -0.821 119.550 120.400 -0.049 0.000 2.426 41 K HA 0.696 5.013 4.320 -0.005 0.000 0.251 41 K C -0.607 175.966 176.600 -0.045 0.000 0.941 41 K CA -0.859 55.411 56.287 -0.028 0.000 0.808 41 K CB 3.040 35.540 32.500 0.001 0.000 1.265 41 K HN 0.144 nan 8.250 nan 0.000 0.432 42 V N 2.414 122.312 119.914 -0.026 0.000 2.483 42 V HA 0.248 4.365 4.120 -0.005 0.000 0.297 42 V C -0.891 175.218 176.094 0.024 0.000 1.027 42 V CA -0.960 61.325 62.300 -0.024 0.000 0.855 42 V CB 1.936 33.736 31.823 -0.039 0.000 0.995 42 V HN 0.618 nan 8.190 nan 0.000 0.424 43 D N 3.705 124.143 120.400 0.063 0.000 2.193 43 D HA 0.624 5.261 4.640 -0.005 0.000 0.244 43 D C -0.657 175.705 176.300 0.103 0.000 1.064 43 D CA -0.119 53.939 54.000 0.097 0.000 0.845 43 D CB 2.552 43.428 40.800 0.128 0.000 1.148 43 D HN 0.269 nan 8.370 nan 0.000 0.464 44 V N 1.283 121.271 119.914 0.124 0.000 2.638 44 V HA 0.391 4.509 4.120 -0.005 0.000 0.306 44 V C -0.099 176.161 176.094 0.276 0.000 1.052 44 V CA -0.911 61.484 62.300 0.159 0.000 0.885 44 V CB 2.005 33.880 31.823 0.088 0.000 0.999 44 V HN 0.635 nan 8.190 nan 0.000 0.424 45 S N 4.388 120.229 115.700 0.236 0.000 2.462 45 S HA 0.945 5.412 4.470 -0.005 0.000 0.294 45 S C -0.810 173.970 174.600 0.300 0.000 1.144 45 S CA -0.549 57.770 58.200 0.199 0.000 1.088 45 S CB 1.271 64.520 63.200 0.081 0.000 1.009 45 S HN 1.088 nan 8.310 nan 0.000 0.484 46 F N -1.202 118.754 119.950 0.011 0.000 2.741 46 F HA 0.617 5.142 4.527 -0.004 0.000 0.311 46 F C -1.508 174.297 175.800 0.008 0.000 1.149 46 F CA -1.276 56.730 58.000 0.010 0.000 0.930 46 F CB 0.678 39.685 39.000 0.011 0.000 1.312 46 F HN 0.463 nan 8.300 nan 0.000 0.450 47 D N 1.704 122.166 120.400 0.104 0.000 2.411 47 D HA 0.449 5.087 4.640 -0.005 0.000 0.225 47 D C 0.910 177.287 176.300 0.128 0.000 1.156 47 D CA 0.187 54.195 54.000 0.014 0.000 0.874 47 D CB 1.577 42.402 40.800 0.042 0.000 1.034 47 D HN 0.883 nan 8.370 nan 0.000 0.502 48 A N 3.975 126.793 122.820 -0.003 0.000 2.172 48 A HA -0.127 4.190 4.320 -0.005 0.000 0.216 48 A C 1.633 179.297 177.584 0.133 0.000 1.154 48 A CA 0.757 52.907 52.037 0.189 0.000 0.701 48 A CB -0.017 19.014 19.000 0.052 0.000 0.789 48 A HN 0.557 nan 8.150 nan 0.000 0.465 49 D N -0.473 119.970 120.400 0.071 0.000 2.317 49 D HA -0.034 4.603 4.640 -0.005 0.000 0.211 49 D C 1.674 178.012 176.300 0.063 0.000 0.966 49 D CA 0.973 55.006 54.000 0.054 0.000 0.876 49 D CB 0.122 40.939 40.800 0.028 0.000 0.927 49 D HN 0.539 nan 8.370 nan 0.000 0.519 50 K N -0.407 120.045 120.400 0.086 0.000 2.329 50 K HA 0.154 4.471 4.320 -0.005 0.000 0.198 50 K C 0.359 177.007 176.600 0.080 0.000 1.085 50 K CA 0.068 56.399 56.287 0.074 0.000 0.961 50 K CB 1.983 34.526 32.500 0.070 0.000 0.971 50 K HN -0.141 nan 8.250 nan 0.000 0.502 51 V N 1.357 121.349 119.914 0.129 0.000 2.925 51 V HA 0.367 4.484 4.120 -0.005 0.000 0.311 51 V C -1.308 174.836 176.094 0.084 0.000 1.104 51 V CA -0.659 61.684 62.300 0.072 0.000 0.954 51 V CB 2.155 33.999 31.823 0.034 0.000 1.022 51 V HN 0.333 nan 8.190 nan 0.000 0.427 52 S N 3.906 119.588 115.700 -0.030 0.000 2.681 52 S HA 0.538 5.006 4.470 -0.005 0.000 0.299 52 S C 0.848 175.301 174.600 -0.245 0.000 1.113 52 S CA -0.123 58.055 58.200 -0.036 0.000 1.013 52 S CB 1.590 64.793 63.200 0.005 0.000 1.076 52 S HN 0.738 nan 8.310 nan 0.000 0.534 53 V N 1.339 121.140 119.914 -0.188 0.000 2.324 53 V HA -0.174 3.943 4.120 -0.005 0.000 0.250 53 V C 2.713 178.721 176.094 -0.143 0.000 1.060 53 V CA 2.508 64.678 62.300 -0.218 0.000 1.042 53 V CB -1.003 30.796 31.823 -0.039 0.000 0.650 53 V HN 1.001 nan 8.190 nan 0.000 0.450 54 K N 0.444 120.798 120.400 -0.077 0.000 2.097 54 K HA -0.167 4.150 4.320 -0.005 0.000 0.205 54 K C 1.712 178.273 176.600 -0.066 0.000 1.050 54 K CA 1.638 57.893 56.287 -0.053 0.000 0.938 54 K CB -0.529 31.955 32.500 -0.026 0.000 0.718 54 K HN 0.479 nan 8.250 nan 0.000 0.442 55 D N 0.295 120.646 120.400 -0.081 0.000 2.123 55 D HA -0.155 4.482 4.640 -0.005 0.000 0.196 55 D C 1.942 178.185 176.300 -0.094 0.000 0.992 55 D CA 1.403 55.358 54.000 -0.076 0.000 0.833 55 D CB -0.117 40.637 40.800 -0.076 0.000 0.954 55 D HN 0.293 nan 8.370 nan 0.000 0.455 56 I N 1.280 121.756 120.570 -0.155 0.000 2.202 56 I HA -0.238 3.930 4.170 -0.005 0.000 0.242 56 I C 2.571 178.635 176.117 -0.088 0.000 1.091 56 I CA 1.046 62.255 61.300 -0.152 0.000 1.368 56 I CB -0.255 37.585 38.000 -0.267 0.000 1.058 56 I HN -0.087 nan 8.210 nan 0.000 0.410 57 A N 0.563 123.334 122.820 -0.082 0.000 1.908 57 A HA -0.260 4.057 4.320 -0.005 0.000 0.218 57 A C 1.945 179.515 177.584 -0.023 0.000 1.181 57 A CA 2.259 54.273 52.037 -0.040 0.000 0.627 57 A CB -0.664 18.316 19.000 -0.034 0.000 0.818 57 A HN 0.356 nan 8.150 nan 0.000 0.445 58 D N -0.094 120.287 120.400 -0.031 0.000 2.144 58 D HA -0.011 4.626 4.640 -0.005 0.000 0.200 58 D C 2.204 178.493 176.300 -0.018 0.000 0.978 58 D CA 1.403 55.390 54.000 -0.022 0.000 0.833 58 D CB -0.412 40.373 40.800 -0.025 0.000 0.961 58 D HN 0.431 nan 8.370 nan 0.000 0.470 59 A N 0.542 123.350 122.820 -0.021 0.000 1.902 59 A HA -0.130 4.187 4.320 -0.005 0.000 0.217 59 A C 2.334 179.927 177.584 0.014 0.000 1.181 59 A CA 0.875 52.907 52.037 -0.010 0.000 0.623 59 A CB -0.649 18.342 19.000 -0.015 0.000 0.818 59 A HN 0.200 nan 8.150 nan 0.000 0.443 60 I N -0.536 120.051 120.570 0.028 0.000 2.252 60 I HA -0.231 3.937 4.170 -0.005 0.000 0.245 60 I C 2.447 178.618 176.117 0.090 0.000 1.102 60 I CA 1.466 62.821 61.300 0.092 0.000 1.385 60 I CB -0.395 37.654 38.000 0.081 0.000 1.064 60 I HN 0.405 nan 8.210 nan 0.000 0.414 61 E N 0.615 120.834 120.200 0.032 0.000 2.150 61 E HA -0.212 4.135 4.350 -0.005 0.000 0.193 61 E C 1.441 178.008 176.600 -0.056 0.000 0.985 61 E CA 1.025 57.422 56.400 -0.005 0.000 0.814 61 E CB -0.070 29.626 29.700 -0.006 0.000 0.752 61 E HN 0.432 nan 8.360 nan 0.000 0.466 62 D N 0.515 120.890 120.400 -0.042 0.000 2.310 62 D HA -0.103 4.534 4.640 -0.005 0.000 0.212 62 D C 1.566 177.811 176.300 -0.091 0.000 0.965 62 D CA 0.717 54.682 54.000 -0.057 0.000 0.879 62 D CB 0.035 40.814 40.800 -0.035 0.000 0.921 62 D HN 0.067 nan 8.370 nan 0.000 0.510 63 Q N -0.692 119.045 119.800 -0.106 0.000 2.403 63 Q HA 0.187 4.525 4.340 -0.005 0.000 0.203 63 Q C 1.252 176.913 176.000 -0.566 0.000 0.932 63 Q CA 0.536 56.227 55.803 -0.188 0.000 0.945 63 Q CB 0.843 29.591 28.738 0.016 0.000 1.045 63 Q HN 0.341 nan 8.270 nan 0.000 0.511 64 G N 0.002 108.498 108.800 -0.507 0.000 2.163 64 G HA2 -0.229 3.729 3.960 -0.005 0.000 0.213 64 G HA3 -0.229 3.729 3.960 -0.005 0.000 0.213 64 G C -0.463 174.070 174.900 -0.613 0.000 0.991 64 G CA -0.329 44.435 45.100 -0.559 0.000 0.653 64 G HN 0.215 nan 8.290 nan 0.000 0.518 65 Y N 1.174 121.467 120.300 -0.011 0.000 2.419 65 Y HA 0.617 5.165 4.550 -0.003 0.000 0.328 65 Y C 0.319 176.212 175.900 -0.012 0.000 1.162 65 Y CA -1.667 56.426 58.100 -0.011 0.000 1.174 65 Y CB 0.926 39.378 38.460 -0.012 0.000 1.228 65 Y HN -0.010 nan 8.280 nan 0.000 0.473 66 D N 1.219 121.709 120.400 0.150 0.000 2.256 66 D HA 0.352 4.990 4.640 -0.005 0.000 0.250 66 D C -0.816 175.525 176.300 0.068 0.000 1.093 66 D CA -0.159 53.886 54.000 0.075 0.000 0.882 66 D CB 1.866 42.698 40.800 0.052 0.000 1.185 66 D HN 0.155 nan 8.370 nan 0.000 0.437 67 V N 1.980 121.920 119.914 0.043 0.000 2.370 67 V HA 0.523 4.640 4.120 -0.005 0.000 0.283 67 V C 0.725 176.829 176.094 0.018 0.000 1.023 67 V CA -0.823 61.494 62.300 0.028 0.000 0.857 67 V CB 1.255 33.090 31.823 0.020 0.000 0.985 67 V HN 0.704 nan 8.190 nan 0.000 0.443 68 A N 0.000 122.829 122.820 0.015 0.000 0.000 68 A HA 0.000 4.317 4.320 -0.005 0.000 0.000 68 A CA 0.000 52.044 52.037 0.012 0.000 0.000 68 A CB 0.000 19.007 19.000 0.011 0.000 0.000 68 A HN 0.000 nan 8.150 nan 0.000 0.000