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 3lrq_1_D DATA FIRST_RESID 2 DATA SEQUENCE DEQSVESIAE VFRCFICXEK LRDARLCPHC SKLCCFSCIR RWLTEQRAQC DATA SEQUENCE PHCRAPLQLR ELVNCRWAEE VTQQLDTLQL CSL 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.304 176.300 0.006 0.000 2.045 2 D CA 0.000 54.003 54.000 0.004 0.000 0.868 2 D CB 0.000 40.803 40.800 0.005 0.000 0.688 3 E N 1.145 121.349 120.200 0.007 0.000 2.106 3 E HA -0.170 4.180 4.350 0.000 0.000 0.192 3 E C 1.719 178.326 176.600 0.012 0.000 0.984 3 E CA 1.269 57.674 56.400 0.008 0.000 0.806 3 E CB 0.342 30.047 29.700 0.007 0.000 0.750 3 E HN 0.547 nan 8.360 nan 0.000 0.458 4 Q N -0.433 119.374 119.800 0.011 0.000 2.245 4 Q HA 0.004 4.344 4.340 0.000 0.000 0.201 4 Q C 2.131 178.141 176.000 0.017 0.000 0.955 4 Q CA 0.898 56.710 55.803 0.014 0.000 0.870 4 Q CB 0.032 28.777 28.738 0.012 0.000 0.945 4 Q HN -0.010 nan 8.270 nan 0.000 0.461 5 S N 1.118 116.828 115.700 0.015 0.000 2.348 5 S HA -0.104 4.366 4.470 0.000 0.000 0.221 5 S C 2.109 176.723 174.600 0.024 0.000 1.033 5 S CA 1.391 59.601 58.200 0.017 0.000 1.010 5 S CB -0.229 62.978 63.200 0.012 0.000 0.891 5 S HN 0.261 nan 8.310 nan 0.000 0.442 6 V N 1.507 121.434 119.914 0.020 0.000 2.343 6 V HA -0.140 3.980 4.120 0.000 0.000 0.247 6 V C 2.513 178.629 176.094 0.037 0.000 1.051 6 V CA 1.981 64.295 62.300 0.024 0.000 1.036 6 V CB -0.635 31.196 31.823 0.015 0.000 0.654 6 V HN 0.384 nan 8.190 nan 0.000 0.451 7 E N 0.486 120.705 120.200 0.032 0.000 2.106 7 E HA -0.135 4.215 4.350 0.000 0.000 0.192 7 E C 2.346 178.974 176.600 0.047 0.000 0.984 7 E CA 1.553 57.975 56.400 0.037 0.000 0.806 7 E CB -0.389 29.327 29.700 0.026 0.000 0.750 7 E HN 0.533 nan 8.360 nan 0.000 0.458 8 S N 0.176 115.901 115.700 0.042 0.000 2.365 8 S HA -0.185 4.285 4.470 0.000 0.000 0.225 8 S C 1.987 176.631 174.600 0.074 0.000 1.039 8 S CA 1.513 59.741 58.200 0.046 0.000 1.033 8 S CB -0.403 62.818 63.200 0.036 0.000 0.887 8 S HN 0.318 nan 8.310 nan 0.000 0.447 9 I N 1.561 122.187 120.570 0.095 0.000 2.226 9 I HA -0.205 3.965 4.170 0.000 0.000 0.245 9 I C 2.690 178.962 176.117 0.259 0.000 1.100 9 I CA 1.068 62.471 61.300 0.171 0.000 1.374 9 I CB -0.527 37.553 38.000 0.134 0.000 1.057 9 I HN 0.272 nan 8.210 nan 0.000 0.413 10 A N 0.296 123.217 122.820 0.168 0.000 1.940 10 A HA -0.259 4.061 4.320 0.000 0.000 0.219 10 A C 2.175 179.854 177.584 0.159 0.000 1.176 10 A CA 1.880 54.020 52.037 0.173 0.000 0.631 10 A CB -0.504 18.552 19.000 0.093 0.000 0.814 10 A HN 0.351 nan 8.150 nan 0.000 0.446 11 E N -0.125 120.135 120.200 0.100 0.000 2.085 11 E HA -0.130 4.220 4.350 0.000 0.000 0.194 11 E C 1.908 178.522 176.600 0.024 0.000 0.994 11 E CA 1.399 57.831 56.400 0.053 0.000 0.801 11 E CB -0.453 29.266 29.700 0.031 0.000 0.743 11 E HN 0.282 nan 8.360 nan 0.000 0.453 12 V N -0.087 119.830 119.914 0.005 0.000 2.380 12 V HA -0.231 3.889 4.120 0.000 0.000 0.251 12 V C 1.299 177.175 176.094 -0.363 0.000 1.063 12 V CA 1.633 63.813 62.300 -0.201 0.000 1.055 12 V CB -0.513 31.136 31.823 -0.290 0.000 0.657 12 V HN 0.234 nan 8.190 nan 0.000 0.455 13 F N -0.017 119.964 119.950 0.051 0.000 2.798 13 F HA 0.364 4.891 4.527 -0.000 0.000 0.291 13 F C 1.071 176.895 175.800 0.039 0.000 1.174 13 F CA -0.159 57.877 58.000 0.059 0.000 1.392 13 F CB -0.155 38.892 39.000 0.078 0.000 0.966 13 F HN -0.052 nan 8.300 nan 0.000 0.509 14 R N -0.513 120.044 120.500 0.095 0.000 2.668 14 R HA 0.412 4.752 4.340 0.000 0.000 0.279 14 R C -0.724 175.598 176.300 0.036 0.000 0.976 14 R CA -0.838 55.301 56.100 0.064 0.000 0.978 14 R CB 1.742 32.065 30.300 0.039 0.000 1.133 14 R HN 0.203 nan 8.270 nan 0.000 0.484 15 C N 3.820 123.140 119.300 0.033 0.000 2.629 15 C HA 0.085 4.545 4.460 0.000 0.000 0.410 15 C C 1.835 176.841 174.990 0.026 0.000 1.339 15 C CA -0.396 58.643 59.018 0.036 0.000 1.810 15 C CB -1.155 26.605 27.740 0.033 0.000 2.549 15 C HN 0.937 nan 8.230 nan 0.000 0.589 16 F N 4.377 124.269 119.950 -0.097 0.000 2.202 16 F HA -0.044 4.483 4.527 -0.000 0.000 0.301 16 F C 1.597 177.324 175.800 -0.122 0.000 1.082 16 F CA 1.862 59.788 58.000 -0.124 0.000 1.313 16 F CB -0.001 38.894 39.000 -0.174 0.000 1.024 16 F HN 0.684 nan 8.300 nan 0.000 0.495 17 I N -0.548 120.001 120.570 -0.035 0.000 2.385 17 I HA -0.111 4.059 4.170 0.000 0.000 0.244 17 I C 1.522 177.588 176.117 -0.085 0.000 1.089 17 I CA 0.553 61.796 61.300 -0.095 0.000 1.410 17 I CB -0.589 37.407 38.000 -0.006 0.000 1.117 17 I HN 0.232 nan 8.210 nan 0.000 0.429 21 K N 0.826 121.250 120.400 0.040 0.000 2.319 21 K HA 0.398 4.718 4.320 0.000 0.000 0.265 21 K C 0.014 176.650 176.600 0.059 0.000 1.000 21 K CA -0.401 55.920 56.287 0.058 0.000 0.943 21 K CB 0.276 32.806 32.500 0.050 0.000 0.950 21 K HN 0.330 nan 8.250 nan 0.000 0.485 22 L N 2.307 123.577 121.223 0.078 0.000 2.426 22 L HA 0.204 4.544 4.340 0.000 0.000 0.271 22 L C 0.294 177.195 176.870 0.050 0.000 1.169 22 L CA -0.117 54.762 54.840 0.066 0.000 0.836 22 L CB 0.487 42.593 42.059 0.080 0.000 1.112 22 L HN 0.595 nan 8.230 nan 0.000 0.465 23 R N 2.707 123.237 120.500 0.050 0.000 2.439 23 R HA 0.264 4.604 4.340 0.000 0.000 0.310 23 R C -1.028 175.310 176.300 0.063 0.000 0.955 23 R CA -0.845 55.285 56.100 0.049 0.000 0.853 23 R CB 1.251 31.582 30.300 0.051 0.000 1.171 23 R HN 0.591 nan 8.270 nan 0.000 0.449 24 D N 1.422 121.843 120.400 0.035 0.000 2.737 24 D HA -0.191 4.449 4.640 0.000 0.000 0.238 24 D C -0.305 175.984 176.300 -0.018 0.000 1.157 24 D CA 1.073 55.081 54.000 0.013 0.000 0.694 24 D CB -0.869 39.996 40.800 0.107 0.000 1.021 24 D HN 0.773 nan 8.370 nan 0.000 0.420 25 A N 1.030 123.816 122.820 -0.057 0.000 2.584 25 A HA 0.151 4.471 4.320 0.000 0.000 0.239 25 A C 0.856 178.357 177.584 -0.139 0.000 1.043 25 A CA 0.551 52.543 52.037 -0.076 0.000 0.756 25 A CB 0.555 19.492 19.000 -0.105 0.000 0.963 25 A HN 0.223 nan 8.150 nan 0.000 0.511 26 R N 0.874 121.324 120.500 -0.084 0.000 2.832 26 R HA 0.672 5.012 4.340 0.000 0.000 0.271 26 R C -0.953 175.294 176.300 -0.088 0.000 0.996 26 R CA -0.805 55.231 56.100 -0.107 0.000 0.977 26 R CB 1.573 31.850 30.300 -0.039 0.000 1.168 26 R HN 0.773 nan 8.270 nan 0.000 0.482 27 L N 0.584 121.749 121.223 -0.097 0.000 2.386 27 L HA 0.446 4.786 4.340 0.000 0.000 0.271 27 L C -0.598 176.225 176.870 -0.077 0.000 0.993 27 L CA -0.783 54.007 54.840 -0.083 0.000 0.819 27 L CB 1.905 43.923 42.059 -0.069 0.000 1.294 27 L HN 0.747 nan 8.230 nan 0.000 0.414 28 C N 6.993 126.245 119.300 -0.079 0.000 2.624 28 C HA 0.352 4.812 4.460 0.000 0.000 0.397 28 C C -1.078 173.834 174.990 -0.129 0.000 1.331 28 C CA -1.258 57.717 59.018 -0.073 0.000 1.716 28 C CB 0.206 27.924 27.740 -0.037 0.000 2.452 28 C HN 0.800 nan 8.230 nan 0.000 0.586 29 P HA -0.135 nan 4.420 nan 0.000 0.222 29 P C 0.939 178.019 177.300 -0.366 0.000 1.142 29 P CA 1.680 64.569 63.100 -0.352 0.000 0.788 29 P CB -0.162 31.216 31.700 -0.536 0.000 0.767 30 H N -2.235 116.826 119.070 -0.015 0.000 2.476 30 H HA 0.167 4.723 4.556 -0.000 0.000 0.292 30 H C 1.683 177.003 175.328 -0.014 0.000 1.019 30 H CA 1.404 57.445 56.048 -0.012 0.000 1.330 30 H CB -0.259 29.497 29.762 -0.010 0.000 1.451 30 H HN 0.322 nan 8.280 nan 0.000 0.535 31 C N 0.508 119.851 119.300 0.072 0.000 3.491 31 C HA 0.355 4.815 4.460 0.000 0.000 0.298 31 C C 1.568 176.534 174.990 -0.041 0.000 1.424 31 C CA 0.170 59.208 59.018 0.032 0.000 1.772 31 C CB -0.214 27.578 27.740 0.088 0.000 2.447 31 C HN 0.531 nan 8.230 nan 0.000 0.670 32 S N 0.214 115.879 115.700 -0.058 0.000 3.521 32 S HA -0.220 4.250 4.470 0.000 0.000 0.328 32 S C -0.160 174.366 174.600 -0.123 0.000 1.165 32 S CA 1.108 59.265 58.200 -0.073 0.000 0.941 32 S CB -2.306 60.870 63.200 -0.041 0.000 0.951 32 S HN 0.837 nan 8.310 nan 0.000 0.539 33 K N 0.742 121.028 120.400 -0.190 0.000 2.326 33 K HA 0.470 4.790 4.320 0.000 0.000 0.275 33 K C 0.472 176.969 176.600 -0.172 0.000 1.018 33 K CA -0.218 55.913 56.287 -0.261 0.000 0.962 33 K CB 0.630 32.832 32.500 -0.496 0.000 0.953 33 K HN 0.494 nan 8.250 nan 0.000 0.475 34 L N 2.270 123.410 121.223 -0.138 0.000 2.309 34 L HA 0.395 4.735 4.340 0.000 0.000 0.282 34 L C -0.319 176.535 176.870 -0.026 0.000 1.036 34 L CA -0.768 54.021 54.840 -0.086 0.000 0.806 34 L CB 1.419 43.417 42.059 -0.101 0.000 1.220 34 L HN 0.549 nan 8.230 nan 0.000 0.429 35 C N 0.609 119.905 119.300 -0.007 0.000 2.898 35 C HA 0.433 4.893 4.460 0.000 0.000 0.304 35 C C 0.088 175.110 174.990 0.055 0.000 1.237 35 C CA -1.225 57.814 59.018 0.036 0.000 1.529 35 C CB 1.615 29.380 27.740 0.042 0.000 2.021 35 C HN 0.862 nan 8.230 nan 0.000 0.474 36 C N 2.097 121.439 119.300 0.071 0.000 2.611 36 C HA 0.041 4.501 4.460 0.000 0.000 0.416 36 C C 1.901 176.994 174.990 0.170 0.000 1.366 36 C CA -0.035 59.042 59.018 0.099 0.000 1.761 36 C CB -0.979 26.808 27.740 0.079 0.000 2.619 36 C HN 0.920 nan 8.230 nan 0.000 0.606 37 F N 3.369 123.317 119.950 -0.003 0.000 2.043 37 F HA -0.221 4.306 4.527 0.000 0.000 0.297 37 F C 2.618 178.432 175.800 0.024 0.000 1.118 37 F CA 2.458 60.460 58.000 0.003 0.000 1.202 37 F CB -1.046 37.949 39.000 -0.007 0.000 0.965 37 F HN 0.657 nan 8.300 nan 0.000 0.482 38 S N -0.299 115.394 115.700 -0.011 0.000 2.370 38 S HA -0.227 4.243 4.470 0.000 0.000 0.226 38 S C 2.404 176.985 174.600 -0.032 0.000 1.033 38 S CA 1.781 59.897 58.200 -0.140 0.000 1.011 38 S CB -1.304 61.852 63.200 -0.073 0.000 0.852 38 S HN 0.513 nan 8.310 nan 0.000 0.457 39 C N 0.722 120.049 119.300 0.045 0.000 2.436 39 C HA 0.067 4.527 4.460 0.000 0.000 0.277 39 C C 2.533 177.606 174.990 0.139 0.000 1.241 39 C CA 0.722 59.791 59.018 0.086 0.000 1.721 39 C CB -1.562 26.227 27.740 0.081 0.000 2.043 39 C HN 0.730 nan 8.230 nan 0.000 0.472 40 I N 2.109 122.761 120.570 0.138 0.000 2.394 40 I HA -0.153 4.017 4.170 0.000 0.000 0.251 40 I C 2.695 178.932 176.117 0.201 0.000 1.136 40 I CA 1.534 62.942 61.300 0.179 0.000 1.425 40 I CB -0.496 37.591 38.000 0.144 0.000 1.079 40 I HN 0.361 nan 8.210 nan 0.000 0.425 41 R N 0.209 120.772 120.500 0.105 0.000 2.075 41 R HA -0.143 4.197 4.340 0.000 0.000 0.232 41 R C 2.473 178.804 176.300 0.052 0.000 1.126 41 R CA 1.533 57.657 56.100 0.039 0.000 0.963 41 R CB -0.907 29.299 30.300 -0.158 0.000 0.858 41 R HN 0.267 nan 8.270 nan 0.000 0.435 42 R N 0.308 120.841 120.500 0.055 0.000 2.073 42 R HA -0.166 4.174 4.340 0.000 0.000 0.234 42 R C 2.007 178.374 176.300 0.112 0.000 1.134 42 R CA 1.754 57.889 56.100 0.057 0.000 0.952 42 R CB -0.542 29.792 30.300 0.056 0.000 0.850 42 R HN 0.535 nan 8.270 nan 0.000 0.433 43 W N 1.537 122.846 121.300 0.015 0.000 2.318 43 W HA -0.260 4.400 4.660 0.000 0.000 0.313 43 W C 1.533 178.069 176.519 0.028 0.000 1.221 43 W CA 1.489 58.853 57.345 0.033 0.000 1.266 43 W CB -0.444 29.052 29.460 0.059 0.000 1.150 43 W HN 0.196 nan 8.180 nan 0.000 0.496 44 L N 0.173 121.536 121.223 0.235 0.000 2.141 44 L HA -0.217 4.123 4.340 0.000 0.000 0.209 44 L C 2.455 179.322 176.870 -0.005 0.000 1.094 44 L CA 1.747 56.663 54.840 0.127 0.000 0.763 44 L CB -1.189 40.969 42.059 0.166 0.000 0.908 44 L HN -0.097 nan 8.230 nan 0.000 0.437 45 T N -0.855 113.691 114.554 -0.013 0.000 2.770 45 T HA -0.138 4.212 4.350 0.000 0.000 0.263 45 T C 1.762 176.404 174.700 -0.097 0.000 1.039 45 T CA 1.200 63.274 62.100 -0.044 0.000 1.142 45 T CB -0.018 68.831 68.868 -0.030 0.000 0.868 45 T HN 0.369 nan 8.240 nan 0.000 0.435 46 E N 0.328 120.445 120.200 -0.139 0.000 2.051 46 E HA 0.003 4.353 4.350 0.000 0.000 0.189 46 E C 0.948 177.371 176.600 -0.295 0.000 0.979 46 E CA 0.589 56.878 56.400 -0.185 0.000 0.803 46 E CB 0.184 29.782 29.700 -0.170 0.000 0.761 46 E HN 0.360 nan 8.360 nan 0.000 0.451 47 Q N 0.713 120.205 119.800 -0.514 0.000 2.166 47 Q HA 0.232 4.572 4.340 0.000 0.000 0.226 47 Q C 0.104 175.871 176.000 -0.388 0.000 0.989 47 Q CA -0.433 54.978 55.803 -0.652 0.000 0.966 47 Q CB 0.441 28.272 28.738 -1.511 0.000 1.173 47 Q HN 0.087 nan 8.270 nan 0.000 0.509 48 R N 0.034 120.378 120.500 -0.261 0.000 2.758 48 R HA 0.144 4.484 4.340 0.000 0.000 0.263 48 R C -0.003 176.273 176.300 -0.040 0.000 1.010 48 R CA 0.137 56.176 56.100 -0.102 0.000 1.114 48 R CB -0.427 29.853 30.300 -0.034 0.000 0.985 48 R HN 0.647 nan 8.270 nan 0.000 0.439 49 A N 3.034 125.860 122.820 0.012 0.000 3.051 49 A HA 0.055 4.375 4.320 0.000 0.000 0.257 49 A C -0.088 177.567 177.584 0.119 0.000 1.785 49 A CA -0.050 52.031 52.037 0.074 0.000 1.420 49 A CB -0.368 18.663 19.000 0.052 0.000 1.063 49 A HN 0.627 nan 8.150 nan 0.000 0.630 50 Q N -0.362 119.559 119.800 0.201 0.000 2.375 50 Q HA 0.378 4.718 4.340 0.000 0.000 0.271 50 Q C -0.452 175.722 176.000 0.290 0.000 1.074 50 Q CA -0.783 55.138 55.803 0.196 0.000 0.808 50 Q CB 2.262 31.096 28.738 0.160 0.000 1.327 50 Q HN 0.584 nan 8.270 nan 0.000 0.441 51 C N 3.910 123.295 119.300 0.142 0.000 2.596 51 C HA 0.114 4.574 4.460 0.000 0.000 0.414 51 C C -0.937 174.036 174.990 -0.029 0.000 1.396 51 C CA -1.150 57.894 59.018 0.043 0.000 1.698 51 C CB -0.015 27.731 27.740 0.010 0.000 2.572 51 C HN 0.709 nan 8.230 nan 0.000 0.604 52 P HA -0.126 nan 4.420 nan 0.000 0.234 52 P C 0.753 177.933 177.300 -0.200 0.000 1.162 52 P CA 1.634 64.451 63.100 -0.471 0.000 0.759 52 P CB -0.244 30.751 31.700 -1.175 0.000 0.813 53 H N -0.877 117.912 119.070 -0.468 0.000 2.067 53 H HA 0.013 4.569 4.556 0.000 0.000 0.220 53 H C 1.847 177.029 175.328 -0.244 0.000 0.883 53 H CA 0.965 56.693 56.048 -0.533 0.000 1.042 53 H CB 0.062 29.140 29.762 -1.140 0.000 1.305 53 H HN 0.097 nan 8.280 nan 0.000 0.430 54 C N 1.980 121.212 119.300 -0.113 0.000 2.422 54 C HA 0.156 4.616 4.460 0.000 0.000 0.286 54 C C 1.719 176.654 174.990 -0.091 0.000 1.412 54 C CA 0.730 59.701 59.018 -0.079 0.000 1.786 54 C CB -1.325 26.429 27.740 0.022 0.000 1.835 54 C HN 0.737 nan 8.230 nan 0.000 0.533 55 R N -0.421 120.042 120.500 -0.062 0.000 4.018 55 R HA -0.213 4.127 4.340 0.000 0.000 0.353 55 R C 0.457 176.747 176.300 -0.018 0.000 1.214 55 R CA 0.708 56.805 56.100 -0.005 0.000 1.059 55 R CB -2.002 28.290 30.300 -0.013 0.000 1.512 55 R HN 0.880 nan 8.270 nan 0.000 0.566 56 A N 0.785 123.566 122.820 -0.064 0.000 2.304 56 A HA 0.564 4.884 4.320 0.000 0.000 0.271 56 A C -2.162 175.347 177.584 -0.125 0.000 1.091 56 A CA -1.346 50.600 52.037 -0.151 0.000 0.812 56 A CB 0.282 19.083 19.000 -0.332 0.000 1.056 56 A HN -0.108 nan 8.150 nan 0.000 0.489 57 P HA 0.204 nan 4.420 nan 0.000 0.262 57 P C -0.909 176.378 177.300 -0.023 0.000 1.182 57 P CA 0.554 63.621 63.100 -0.055 0.000 0.761 57 P CB 0.277 31.944 31.700 -0.057 0.000 0.795 58 L N 3.480 124.751 121.223 0.080 0.000 2.464 58 L HA 0.346 4.686 4.340 0.000 0.000 0.266 58 L C -0.709 176.240 176.870 0.132 0.000 0.965 58 L CA -0.526 54.410 54.840 0.161 0.000 0.833 58 L CB 2.017 44.186 42.059 0.182 0.000 1.296 58 L HN 0.406 nan 8.230 nan 0.000 0.405 59 Q N 2.791 122.665 119.800 0.124 0.000 2.359 59 Q HA 0.283 4.623 4.340 0.000 0.000 0.275 59 Q C 0.346 176.408 176.000 0.103 0.000 1.082 59 Q CA -1.037 54.826 55.803 0.100 0.000 0.849 59 Q CB 2.402 31.186 28.738 0.077 0.000 1.377 59 Q HN 0.457 nan 8.270 nan 0.000 0.452 60 L N 1.219 122.505 121.223 0.105 0.000 2.064 60 L HA -0.232 4.108 4.340 0.000 0.000 0.216 60 L C 2.076 179.008 176.870 0.103 0.000 1.077 60 L CA 2.060 56.977 54.840 0.128 0.000 0.766 60 L CB -0.518 41.618 42.059 0.128 0.000 0.890 60 L HN 0.630 nan 8.230 nan 0.000 0.435 61 R N -0.876 119.668 120.500 0.072 0.000 2.119 61 R HA -0.070 4.270 4.340 0.000 0.000 0.222 61 R C 1.815 178.128 176.300 0.022 0.000 1.088 61 R CA 0.916 57.042 56.100 0.043 0.000 0.984 61 R CB -0.132 30.191 30.300 0.037 0.000 0.884 61 R HN 0.516 nan 8.270 nan 0.000 0.447 62 E N 0.745 120.965 120.200 0.032 0.000 2.472 62 E HA -0.067 4.283 4.350 0.000 0.000 0.200 62 E C -0.060 176.522 176.600 -0.029 0.000 1.046 62 E CA 0.248 56.651 56.400 0.005 0.000 0.871 62 E CB 0.006 29.728 29.700 0.036 0.000 0.806 62 E HN 0.273 nan 8.360 nan 0.000 0.533 63 L N 2.105 123.321 121.223 -0.011 0.000 2.418 63 L HA 0.074 4.414 4.340 0.000 0.000 0.274 63 L C -0.054 176.766 176.870 -0.085 0.000 1.135 63 L CA -0.489 54.330 54.840 -0.035 0.000 0.870 63 L CB 0.810 42.872 42.059 0.005 0.000 1.154 63 L HN -0.129 nan 8.230 nan 0.000 0.462 64 V N 3.321 123.176 119.914 -0.097 0.000 2.455 64 V HA 0.043 4.163 4.120 0.000 0.000 0.273 64 V C 0.577 176.569 176.094 -0.169 0.000 1.045 64 V CA -0.570 61.662 62.300 -0.113 0.000 0.976 64 V CB 1.015 32.788 31.823 -0.083 0.000 0.993 64 V HN 0.663 nan 8.190 nan 0.000 0.475 65 N N 4.064 122.645 118.700 -0.199 0.000 2.405 65 N HA 0.060 4.800 4.740 0.000 0.000 0.260 65 N C -0.435 174.891 175.510 -0.306 0.000 1.152 65 N CA -0.201 52.692 53.050 -0.263 0.000 0.948 65 N CB 0.564 38.902 38.487 -0.248 0.000 1.111 65 N HN 0.733 nan 8.380 nan 0.000 0.485 66 C N 4.991 124.037 119.300 -0.423 0.000 2.218 66 C HA 0.271 4.731 4.460 0.000 0.000 0.353 66 C C 1.822 176.320 174.990 -0.820 0.000 1.070 66 C CA -0.646 57.892 59.018 -0.800 0.000 1.497 66 C CB -1.261 25.879 27.740 -1.000 0.000 1.951 66 C HN 0.703 nan 8.230 nan 0.000 0.493 67 R N 2.135 122.245 120.500 -0.650 0.000 2.189 67 R HA -0.047 4.293 4.340 0.000 0.000 0.218 67 R C 1.849 178.011 176.300 -0.230 0.000 1.074 67 R CA 1.277 57.181 56.100 -0.327 0.000 0.991 67 R CB 0.076 30.294 30.300 -0.137 0.000 0.883 67 R HN 0.927 nan 8.270 nan 0.000 0.457 68 W N -1.257 120.047 121.300 0.005 0.000 3.256 68 W HA 0.390 5.050 4.660 0.000 0.000 0.269 68 W C 1.193 177.712 176.519 0.001 0.000 1.310 68 W CA 0.143 57.487 57.345 -0.001 0.000 1.673 68 W CB -0.224 29.238 29.460 0.003 0.000 1.115 68 W HN 0.006 nan 8.180 nan 0.000 0.686 69 A N 1.791 124.493 122.820 -0.197 0.000 1.933 69 A HA -0.248 4.072 4.320 0.000 0.000 0.218 69 A C 2.071 179.682 177.584 0.046 0.000 1.175 69 A CA 1.973 54.006 52.037 -0.006 0.000 0.628 69 A CB -0.842 18.040 19.000 -0.197 0.000 0.814 69 A HN 0.376 nan 8.150 nan 0.000 0.444 70 E N -0.287 119.909 120.200 -0.007 0.000 2.051 70 E HA -0.275 4.076 4.350 0.000 0.000 0.192 70 E C 1.979 178.586 176.600 0.011 0.000 0.991 70 E CA 1.488 57.890 56.400 0.002 0.000 0.799 70 E CB -0.152 29.542 29.700 -0.010 0.000 0.748 70 E HN 0.596 nan 8.360 nan 0.000 0.449 71 E N 0.335 120.554 120.200 0.032 0.000 2.048 71 E HA -0.218 4.133 4.350 0.000 0.000 0.202 71 E C 1.982 178.575 176.600 -0.012 0.000 1.021 71 E CA 2.172 58.587 56.400 0.025 0.000 0.825 71 E CB -0.526 29.210 29.700 0.060 0.000 0.756 71 E HN 0.189 nan 8.360 nan 0.000 0.454 72 V N 0.373 120.274 119.914 -0.021 0.000 2.343 72 V HA -0.291 3.829 4.120 0.000 0.000 0.247 72 V C 2.432 178.413 176.094 -0.187 0.000 1.051 72 V CA 2.255 64.451 62.300 -0.173 0.000 1.036 72 V CB -0.997 30.594 31.823 -0.387 0.000 0.654 72 V HN 0.401 nan 8.190 nan 0.000 0.451 73 T N -0.482 114.007 114.554 -0.108 0.000 2.684 73 T HA -0.285 4.065 4.350 0.000 0.000 0.267 73 T C 1.939 176.617 174.700 -0.036 0.000 1.036 73 T CA 1.857 63.929 62.100 -0.048 0.000 1.148 73 T CB -0.277 68.600 68.868 0.015 0.000 0.863 73 T HN 0.572 nan 8.240 nan 0.000 0.436 74 Q N 0.307 120.090 119.800 -0.028 0.000 2.084 74 Q HA -0.125 4.215 4.340 0.000 0.000 0.202 74 Q C 2.731 178.714 176.000 -0.027 0.000 0.978 74 Q CA 1.021 56.812 55.803 -0.019 0.000 0.844 74 Q CB -0.117 28.614 28.738 -0.011 0.000 0.898 74 Q HN 0.467 nan 8.270 nan 0.000 0.426 75 Q N 0.218 119.992 119.800 -0.044 0.000 2.079 75 Q HA -0.132 4.208 4.340 0.000 0.000 0.200 75 Q C 2.196 178.168 176.000 -0.047 0.000 0.974 75 Q CA 0.854 56.629 55.803 -0.047 0.000 0.840 75 Q CB -0.338 28.363 28.738 -0.062 0.000 0.898 75 Q HN 0.275 nan 8.270 nan 0.000 0.430 76 L N 2.095 123.279 121.223 -0.065 0.000 2.013 76 L HA -0.217 4.123 4.340 0.000 0.000 0.212 76 L C 2.114 178.973 176.870 -0.018 0.000 1.073 76 L CA 1.821 56.634 54.840 -0.044 0.000 0.753 76 L CB -1.171 40.859 42.059 -0.048 0.000 0.890 76 L HN 0.312 nan 8.230 nan 0.000 0.432 77 D N -1.398 118.994 120.400 -0.014 0.000 2.104 77 D HA -0.197 4.443 4.640 0.000 0.000 0.194 77 D C 1.731 178.028 176.300 -0.006 0.000 0.994 77 D CA 1.965 55.962 54.000 -0.004 0.000 0.830 77 D CB 0.371 41.170 40.800 -0.002 0.000 0.959 77 D HN 0.329 nan 8.370 nan 0.000 0.452 78 T N 1.212 115.759 114.554 -0.010 0.000 2.720 78 T HA -0.127 4.223 4.350 0.000 0.000 0.268 78 T C 2.143 176.838 174.700 -0.009 0.000 1.037 78 T CA 0.512 62.607 62.100 -0.009 0.000 1.144 78 T CB -0.262 68.599 68.868 -0.012 0.000 0.864 78 T HN 0.160 nan 8.240 nan 0.000 0.444 79 L N 0.873 122.089 121.223 -0.012 0.000 2.012 79 L HA -0.169 4.171 4.340 0.000 0.000 0.210 79 L C 3.016 179.884 176.870 -0.003 0.000 1.073 79 L CA 1.386 56.221 54.840 -0.009 0.000 0.748 79 L CB -0.460 41.591 42.059 -0.013 0.000 0.891 79 L HN 0.344 nan 8.230 nan 0.000 0.431 80 Q N -0.849 118.950 119.800 -0.001 0.000 2.124 80 Q HA -0.223 4.117 4.340 0.000 0.000 0.202 80 Q C 2.207 178.208 176.000 0.003 0.000 0.977 80 Q CA 1.018 56.823 55.803 0.004 0.000 0.850 80 Q CB -0.267 28.476 28.738 0.008 0.000 0.901 80 Q HN 0.355 nan 8.270 nan 0.000 0.429 81 L N 0.721 121.944 121.223 0.001 0.000 2.079 81 L HA -0.118 4.223 4.340 0.000 0.000 0.210 81 L C 1.706 178.576 176.870 0.000 0.000 1.081 81 L CA 1.216 56.057 54.840 0.001 0.000 0.752 81 L CB -0.782 41.277 42.059 -0.001 0.000 0.896 81 L HN 0.261 nan 8.230 nan 0.000 0.433 82 C N 0.038 119.337 119.300 -0.001 0.000 2.458 82 C HA 0.095 4.555 4.460 0.000 0.000 0.343 82 C C 2.667 177.657 174.990 -0.000 0.000 1.384 82 C CA 0.533 59.550 59.018 -0.001 0.000 1.555 82 C CB -2.522 25.216 27.740 -0.003 0.000 1.599 82 C HN 0.667 nan 8.230 nan 0.000 0.600 83 S N -0.152 115.548 115.700 0.001 0.000 2.377 83 S HA 0.291 4.761 4.470 0.000 0.000 0.223 83 S C 0.859 175.459 174.600 0.001 0.000 1.030 83 S CA 0.732 58.933 58.200 0.002 0.000 0.970 83 S CB -0.137 63.065 63.200 0.003 0.000 0.830 83 S HN 0.516 nan 8.310 nan 0.000 0.473 84 L N 0.000 121.224 121.223 0.001 0.000 2.949 84 L HA 0.000 4.340 4.340 0.000 0.000 0.249 84 L CA 0.000 54.840 54.840 0.001 0.000 0.813 84 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 84 L HN 0.000 nan 8.230 nan 0.000 0.502