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 2h3r_1_B DATA FIRST_RESID 8 DATA SEQUENCE KTYEEXVKEV ERLKLENKTL KQKVKSSXXX XXXXSILTAA KRESIIVSSS DATA SEQUENCE RALGAVAXRK IEAKVRSRAA KAVTEQELTS LLQSLTLRVD VSXEE 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.643 176.600 0.072 0.000 0.988 8 K CA 0.000 56.322 56.287 0.059 0.000 0.838 8 K CB 0.000 32.521 32.500 0.035 0.000 1.064 9 T N 0.628 115.228 114.554 0.077 0.000 2.821 9 T HA -0.104 4.245 4.350 -0.001 0.000 0.267 9 T C 1.279 176.031 174.700 0.087 0.000 1.046 9 T CA 1.521 63.660 62.100 0.065 0.000 1.139 9 T CB -0.381 68.522 68.868 0.058 0.000 0.871 9 T HN 0.311 nan 8.240 nan 0.000 0.454 10 Y N 1.791 122.091 120.300 -0.000 0.000 2.184 10 Y HA -0.023 4.527 4.550 -0.000 0.000 0.290 10 Y C 2.375 178.275 175.900 -0.000 0.000 1.129 10 Y CA 1.126 59.226 58.100 -0.000 0.000 1.144 10 Y CB -0.186 38.274 38.460 -0.000 0.000 0.995 10 Y HN 0.219 nan 8.280 nan 0.000 0.513 11 E N 0.052 120.413 120.200 0.267 0.000 2.085 11 E HA -0.176 4.174 4.350 -0.001 0.000 0.194 11 E C 0.802 177.442 176.600 0.067 0.000 0.994 11 E CA 0.946 57.445 56.400 0.166 0.000 0.801 11 E CB -0.092 29.672 29.700 0.105 0.000 0.743 11 E HN 0.426 nan 8.360 nan 0.000 0.453 15 K N 0.753 121.141 120.400 -0.020 0.000 2.137 15 K HA -0.041 4.278 4.320 -0.001 0.000 0.202 15 K C 1.859 178.448 176.600 -0.020 0.000 1.052 15 K CA 1.555 57.836 56.287 -0.010 0.000 0.961 15 K CB 0.249 32.749 32.500 -0.001 0.000 0.741 15 K HN 0.450 nan 8.250 nan 0.000 0.452 16 E N 1.619 121.800 120.200 -0.031 0.000 2.085 16 E HA -0.152 4.198 4.350 -0.001 0.000 0.194 16 E C 1.859 178.439 176.600 -0.033 0.000 0.994 16 E CA 1.095 57.476 56.400 -0.031 0.000 0.801 16 E CB -0.168 29.508 29.700 -0.040 0.000 0.743 16 E HN -0.031 nan 8.360 nan 0.000 0.453 17 V N 0.590 120.477 119.914 -0.044 0.000 2.295 17 V HA -0.230 3.889 4.120 -0.001 0.000 0.246 17 V C 2.383 178.462 176.094 -0.025 0.000 1.049 17 V CA 2.175 64.451 62.300 -0.040 0.000 1.024 17 V CB -0.593 31.199 31.823 -0.052 0.000 0.648 17 V HN 0.288 nan 8.190 nan 0.000 0.447 18 E N 0.161 120.349 120.200 -0.020 0.000 2.072 18 E HA -0.178 4.172 4.350 -0.001 0.000 0.191 18 E C 2.357 178.951 176.600 -0.010 0.000 0.985 18 E CA 1.288 57.681 56.400 -0.011 0.000 0.801 18 E CB -0.285 29.412 29.700 -0.006 0.000 0.750 18 E HN 0.394 nan 8.360 nan 0.000 0.452 19 R N -0.260 120.233 120.500 -0.011 0.000 2.070 19 R HA -0.082 4.257 4.340 -0.001 0.000 0.233 19 R C 2.451 178.745 176.300 -0.010 0.000 1.137 19 R CA 1.524 57.619 56.100 -0.009 0.000 0.945 19 R CB -0.419 29.875 30.300 -0.010 0.000 0.845 19 R HN 0.246 nan 8.270 nan 0.000 0.430 20 L N 0.571 121.786 121.223 -0.013 0.000 2.131 20 L HA -0.183 4.157 4.340 -0.001 0.000 0.210 20 L C 2.424 179.287 176.870 -0.011 0.000 1.092 20 L CA 1.428 56.260 54.840 -0.013 0.000 0.759 20 L CB -0.253 41.796 42.059 -0.017 0.000 0.903 20 L HN 0.177 nan 8.230 nan 0.000 0.435 21 K N -0.538 119.855 120.400 -0.012 0.000 2.211 21 K HA -0.147 4.173 4.320 -0.001 0.000 0.203 21 K C 1.929 178.525 176.600 -0.007 0.000 1.050 21 K CA 0.873 57.154 56.287 -0.009 0.000 0.945 21 K CB 0.031 32.526 32.500 -0.009 0.000 0.732 21 K HN 0.092 nan 8.250 nan 0.000 0.451 22 L N 1.020 122.239 121.223 -0.006 0.000 2.095 22 L HA -0.090 4.250 4.340 -0.001 0.000 0.204 22 L C 2.279 179.147 176.870 -0.005 0.000 1.080 22 L CA 1.635 56.472 54.840 -0.005 0.000 0.759 22 L CB -0.628 41.428 42.059 -0.004 0.000 0.914 22 L HN 0.182 nan 8.230 nan 0.000 0.439 23 E N -0.339 119.858 120.200 -0.006 0.000 2.017 23 E HA -0.252 4.097 4.350 -0.001 0.000 0.193 23 E C 1.973 178.570 176.600 -0.005 0.000 0.997 23 E CA 1.374 57.771 56.400 -0.005 0.000 0.804 23 E CB 0.014 29.711 29.700 -0.006 0.000 0.757 23 E HN 0.364 nan 8.360 nan 0.000 0.448 24 N N 0.832 119.528 118.700 -0.006 0.000 2.049 24 N HA -0.245 4.494 4.740 -0.001 0.000 0.198 24 N C 1.595 177.102 175.510 -0.005 0.000 1.030 24 N CA 1.725 54.771 53.050 -0.006 0.000 0.870 24 N CB -0.241 38.241 38.487 -0.007 0.000 1.045 24 N HN 0.134 nan 8.380 nan 0.000 0.434 25 K N -0.336 120.061 120.400 -0.004 0.000 2.009 25 K HA -0.110 4.209 4.320 -0.001 0.000 0.210 25 K C 1.756 178.354 176.600 -0.003 0.000 1.049 25 K CA 1.780 58.065 56.287 -0.003 0.000 0.929 25 K CB -0.278 32.220 32.500 -0.003 0.000 0.714 25 K HN 0.171 nan 8.250 nan 0.000 0.440 26 T N 1.672 116.224 114.554 -0.003 0.000 2.720 26 T HA -0.149 4.200 4.350 -0.001 0.000 0.268 26 T C 1.713 176.411 174.700 -0.003 0.000 1.037 26 T CA 1.165 63.264 62.100 -0.003 0.000 1.144 26 T CB -0.158 68.709 68.868 -0.003 0.000 0.864 26 T HN 0.063 nan 8.240 nan 0.000 0.444 27 L N 0.919 122.141 121.223 -0.003 0.000 2.042 27 L HA -0.038 4.302 4.340 -0.001 0.000 0.210 27 L C 2.385 179.253 176.870 -0.003 0.000 1.076 27 L CA 1.709 56.547 54.840 -0.003 0.000 0.749 27 L CB -0.495 41.562 42.059 -0.004 0.000 0.893 27 L HN 0.174 nan 8.230 nan 0.000 0.432 28 K N -1.235 119.163 120.400 -0.003 0.000 2.097 28 K HA -0.226 4.093 4.320 -0.001 0.000 0.206 28 K C 2.123 178.721 176.600 -0.002 0.000 1.049 28 K CA 1.312 57.598 56.287 -0.003 0.000 0.933 28 K CB -0.116 32.382 32.500 -0.003 0.000 0.717 28 K HN 0.393 nan 8.250 nan 0.000 0.442 29 Q N 1.248 121.047 119.800 -0.002 0.000 2.046 29 Q HA -0.157 4.182 4.340 -0.001 0.000 0.200 29 Q C 1.709 177.708 176.000 -0.002 0.000 0.975 29 Q CA 1.516 57.318 55.803 -0.002 0.000 0.836 29 Q CB 0.164 28.901 28.738 -0.002 0.000 0.896 29 Q HN 0.166 nan 8.270 nan 0.000 0.428 30 K N -0.377 120.022 120.400 -0.002 0.000 2.152 30 K HA -0.117 4.202 4.320 -0.001 0.000 0.206 30 K C 1.936 178.535 176.600 -0.002 0.000 1.048 30 K CA 1.252 57.538 56.287 -0.002 0.000 0.933 30 K CB 0.056 32.555 32.500 -0.002 0.000 0.721 30 K HN 0.115 nan 8.250 nan 0.000 0.447 31 V N 2.583 122.496 119.914 -0.002 0.000 2.626 31 V HA -0.238 3.881 4.120 -0.001 0.000 0.252 31 V C 2.220 178.313 176.094 -0.002 0.000 1.067 31 V CA 1.721 64.020 62.300 -0.002 0.000 1.081 31 V CB -0.528 31.294 31.823 -0.002 0.000 0.686 31 V HN 0.421 nan 8.190 nan 0.000 0.468 32 K N 0.316 120.715 120.400 -0.001 0.000 2.155 32 K HA -0.044 4.275 4.320 -0.001 0.000 0.203 32 K C 1.243 177.842 176.600 -0.001 0.000 1.052 32 K CA 1.394 57.680 56.287 -0.001 0.000 0.948 32 K CB -0.354 32.145 32.500 -0.001 0.000 0.728 32 K HN 0.386 nan 8.250 nan 0.000 0.448 33 S N 1.859 117.558 115.700 -0.001 0.000 3.864 33 S HA 0.099 4.569 4.470 -0.001 0.000 0.202 33 S C -0.672 173.928 174.600 -0.001 0.000 1.402 33 S CA 0.105 58.304 58.200 -0.001 0.000 1.072 33 S CB -0.697 62.502 63.200 -0.001 0.000 1.383 33 S HN 0.589 nan 8.310 nan 0.000 0.458 43 I N 2.174 122.743 120.570 -0.002 0.000 2.906 43 I HA -0.099 4.070 4.170 -0.001 0.000 0.302 43 I C 0.020 176.136 176.117 -0.002 0.000 1.220 43 I CA 0.129 61.428 61.300 -0.002 0.000 1.441 43 I CB 0.075 38.074 38.000 -0.002 0.000 1.336 43 I HN 0.438 nan 8.210 nan 0.000 0.565 44 L N 7.543 128.765 121.223 -0.002 0.000 2.331 44 L HA 0.231 4.570 4.340 -0.001 0.000 0.278 44 L C 0.684 177.553 176.870 -0.002 0.000 1.106 44 L CA 0.301 55.140 54.840 -0.002 0.000 0.824 44 L CB 1.117 43.175 42.059 -0.002 0.000 1.142 44 L HN 0.733 nan 8.230 nan 0.000 0.443 45 T N 1.418 115.971 114.554 -0.002 0.000 2.918 45 T HA 0.566 4.915 4.350 -0.001 0.000 0.283 45 T C 1.258 175.956 174.700 -0.002 0.000 1.001 45 T CA -0.263 61.836 62.100 -0.002 0.000 1.041 45 T CB 1.318 70.185 68.868 -0.001 0.000 1.028 45 T HN 0.695 nan 8.240 nan 0.000 0.511 46 A N 2.183 125.002 122.820 -0.002 0.000 1.852 46 A HA -0.013 4.307 4.320 -0.001 0.000 0.217 46 A C 2.644 180.227 177.584 -0.002 0.000 1.215 46 A CA 2.439 54.475 52.037 -0.002 0.000 0.641 46 A CB -1.655 17.344 19.000 -0.002 0.000 0.838 46 A HN 1.413 nan 8.150 nan 0.000 0.450 47 A N -1.096 121.723 122.820 -0.001 0.000 2.019 47 A HA -0.116 4.203 4.320 -0.001 0.000 0.219 47 A C 2.019 179.602 177.584 -0.001 0.000 1.164 47 A CA 2.427 54.464 52.037 -0.001 0.000 0.644 47 A CB -0.394 18.606 19.000 -0.000 0.000 0.805 47 A HN 0.511 nan 8.150 nan 0.000 0.449 48 K N 0.497 120.896 120.400 -0.001 0.000 2.002 48 K HA -0.130 4.189 4.320 -0.001 0.000 0.209 48 K C 2.157 178.757 176.600 -0.001 0.000 1.048 48 K CA 1.934 58.220 56.287 -0.001 0.000 0.930 48 K CB -0.441 32.059 32.500 -0.001 0.000 0.714 48 K HN 0.420 nan 8.250 nan 0.000 0.438 49 R N 0.278 120.777 120.500 -0.001 0.000 2.083 49 R HA -0.194 4.145 4.340 -0.001 0.000 0.237 49 R C 2.078 178.377 176.300 -0.001 0.000 1.137 49 R CA 2.037 58.136 56.100 -0.002 0.000 0.951 49 R CB -0.390 29.908 30.300 -0.002 0.000 0.851 49 R HN 0.277 nan 8.270 nan 0.000 0.434 50 E N 0.155 120.354 120.200 -0.001 0.000 2.097 50 E HA -0.208 4.141 4.350 -0.001 0.000 0.196 50 E C 1.833 178.433 176.600 -0.001 0.000 1.000 50 E CA 2.046 58.445 56.400 -0.001 0.000 0.804 50 E CB -0.381 29.319 29.700 -0.001 0.000 0.740 50 E HN 0.285 nan 8.360 nan 0.000 0.454 51 S N -1.206 114.494 115.700 -0.000 0.000 2.387 51 S HA -0.018 4.451 4.470 -0.001 0.000 0.226 51 S C 1.918 176.518 174.600 -0.000 0.000 1.026 51 S CA 1.036 59.236 58.200 -0.000 0.000 0.972 51 S CB -0.267 62.933 63.200 -0.000 0.000 0.814 51 S HN 0.372 nan 8.310 nan 0.000 0.477 52 I N 1.241 121.811 120.570 -0.001 0.000 2.286 52 I HA -0.100 4.070 4.170 -0.001 0.000 0.245 52 I C 2.059 178.176 176.117 -0.001 0.000 1.104 52 I CA 0.613 61.913 61.300 -0.001 0.000 1.397 52 I CB -0.237 37.762 38.000 -0.001 0.000 1.072 52 I HN 0.301 nan 8.210 nan 0.000 0.417 53 I N 0.497 121.067 120.570 -0.001 0.000 2.127 53 I HA -0.231 3.938 4.170 -0.001 0.000 0.241 53 I C 2.647 178.763 176.117 -0.001 0.000 1.075 53 I CA 1.603 62.903 61.300 -0.001 0.000 1.334 53 I CB -1.051 36.948 38.000 -0.001 0.000 1.040 53 I HN 0.062 nan 8.210 nan 0.000 0.405 54 V N 0.147 120.061 119.914 -0.000 0.000 2.490 54 V HA -0.247 3.872 4.120 -0.001 0.000 0.250 54 V C 2.728 178.822 176.094 0.000 0.000 1.061 54 V CA 1.951 64.251 62.300 0.000 0.000 1.064 54 V CB -0.656 31.167 31.823 0.000 0.000 0.670 54 V HN 0.427 nan 8.190 nan 0.000 0.461 55 S N -0.127 115.573 115.700 0.000 0.000 2.335 55 S HA -0.166 4.303 4.470 -0.001 0.000 0.217 55 S C 2.274 176.874 174.600 -0.000 0.000 1.032 55 S CA 1.884 60.084 58.200 0.000 0.000 0.985 55 S CB -0.271 62.929 63.200 -0.000 0.000 0.896 55 S HN 0.646 nan 8.310 nan 0.000 0.445 56 S N 1.418 117.118 115.700 -0.000 0.000 2.370 56 S HA -0.078 4.391 4.470 -0.001 0.000 0.226 56 S C 2.174 176.774 174.600 -0.000 0.000 1.033 56 S CA 1.509 59.708 58.200 -0.000 0.000 1.011 56 S CB -0.691 62.509 63.200 -0.001 0.000 0.852 56 S HN 0.553 nan 8.310 nan 0.000 0.457 57 S N 1.332 117.032 115.700 -0.000 0.000 2.368 57 S HA -0.053 4.416 4.470 -0.001 0.000 0.225 57 S C 1.959 176.560 174.600 0.000 0.000 1.030 57 S CA 0.950 59.150 58.200 -0.000 0.000 0.999 57 S CB -0.197 63.003 63.200 -0.000 0.000 0.844 57 S HN 0.434 nan 8.310 nan 0.000 0.459 58 R N 0.941 121.442 120.500 0.000 0.000 2.092 58 R HA 0.012 4.352 4.340 -0.001 0.000 0.231 58 R C 2.571 178.871 176.300 0.000 0.000 1.119 58 R CA 1.145 57.245 56.100 0.000 0.000 0.970 58 R CB -0.446 29.855 30.300 0.000 0.000 0.864 58 R HN 0.400 nan 8.270 nan 0.000 0.440 59 A N 1.367 124.187 122.820 0.000 0.000 1.858 59 A HA -0.137 4.182 4.320 -0.001 0.000 0.216 59 A C 2.169 179.754 177.584 0.000 0.000 1.190 59 A CA 1.102 53.139 52.037 0.000 0.000 0.617 59 A CB -0.637 18.363 19.000 0.000 0.000 0.827 59 A HN 0.182 nan 8.150 nan 0.000 0.443 60 L N -0.574 120.649 121.223 0.000 0.000 2.079 60 L HA -0.184 4.156 4.340 -0.001 0.000 0.210 60 L C 2.798 179.668 176.870 0.000 0.000 1.081 60 L CA 1.075 55.915 54.840 0.000 0.000 0.752 60 L CB -0.780 41.279 42.059 -0.000 0.000 0.896 60 L HN 0.543 nan 8.230 nan 0.000 0.433 61 G N -0.535 108.265 108.800 0.000 0.000 2.459 61 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.217 61 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.217 61 G C 1.743 176.644 174.900 0.000 0.000 1.183 61 G CA 0.790 45.891 45.100 0.000 0.000 0.776 61 G HN 0.478 nan 8.290 nan 0.000 0.552 62 A N -0.207 122.613 122.820 0.000 0.000 2.032 62 A HA 0.021 4.340 4.320 -0.001 0.000 0.221 62 A C 2.578 180.163 177.584 0.000 0.000 1.165 62 A CA 1.980 54.017 52.037 0.000 0.000 0.645 62 A CB -0.521 18.479 19.000 0.000 0.000 0.807 62 A HN 0.301 nan 8.150 nan 0.000 0.453 63 V N -0.451 119.464 119.914 0.000 0.000 2.407 63 V HA 0.028 4.147 4.120 -0.001 0.000 0.245 63 V C 1.998 178.092 176.094 0.000 0.000 1.041 63 V CA 0.873 63.173 62.300 0.000 0.000 1.040 63 V CB -1.171 30.652 31.823 0.000 0.000 0.671 63 V HN 0.690 nan 8.190 nan 0.000 0.455 67 K N 0.392 120.793 120.400 0.000 0.000 2.314 67 K HA 0.170 4.489 4.320 -0.001 0.000 0.198 67 K C 1.658 178.258 176.600 0.000 0.000 1.045 67 K CA 0.913 57.200 56.287 0.000 0.000 0.988 67 K CB 0.159 32.659 32.500 0.000 0.000 0.783 67 K HN 0.146 nan 8.250 nan 0.000 0.484 68 I N 2.454 123.024 120.570 0.000 0.000 2.202 68 I HA -0.234 3.935 4.170 -0.001 0.000 0.242 68 I C 2.742 178.860 176.117 0.000 0.000 1.091 68 I CA 1.547 62.847 61.300 0.000 0.000 1.368 68 I CB -0.218 37.782 38.000 0.001 0.000 1.058 68 I HN 0.351 nan 8.210 nan 0.000 0.410 69 E N 1.205 121.406 120.200 0.000 0.000 2.209 69 E HA -0.265 4.085 4.350 -0.001 0.000 0.196 69 E C 2.149 178.749 176.600 0.000 0.000 0.993 69 E CA 1.279 57.680 56.400 0.000 0.000 0.819 69 E CB 0.023 29.723 29.700 0.000 0.000 0.745 69 E HN 0.520 nan 8.360 nan 0.000 0.477 70 A N 1.169 123.989 122.820 0.000 0.000 1.897 70 A HA -0.140 4.180 4.320 -0.001 0.000 0.215 70 A C 2.001 179.585 177.584 0.000 0.000 1.181 70 A CA 1.367 53.404 52.037 0.000 0.000 0.620 70 A CB -0.203 18.797 19.000 0.000 0.000 0.821 70 A HN 0.131 nan 8.150 nan 0.000 0.443 71 K N -0.393 120.007 120.400 0.000 0.000 2.103 71 K HA -0.004 4.316 4.320 -0.001 0.000 0.204 71 K C 1.888 178.488 176.600 0.000 0.000 1.052 71 K CA 1.189 57.476 56.287 0.000 0.000 0.945 71 K CB -0.302 32.198 32.500 0.000 0.000 0.722 71 K HN 0.288 nan 8.250 nan 0.000 0.443 72 V N 1.529 121.443 119.914 0.000 0.000 2.270 72 V HA -0.228 3.891 4.120 -0.001 0.000 0.245 72 V C 2.474 178.568 176.094 0.000 0.000 1.043 72 V CA 1.627 63.928 62.300 0.000 0.000 1.014 72 V CB -0.433 31.390 31.823 0.001 0.000 0.645 72 V HN 0.303 nan 8.190 nan 0.000 0.447 73 R N 0.044 120.544 120.500 0.000 0.000 2.091 73 R HA -0.203 4.137 4.340 -0.001 0.000 0.238 73 R C 2.604 178.904 176.300 0.000 0.000 1.136 73 R CA 1.971 58.071 56.100 0.000 0.000 0.959 73 R CB -0.476 29.824 30.300 0.000 0.000 0.856 73 R HN 0.523 nan 8.270 nan 0.000 0.437 74 S N -0.179 115.521 115.700 0.000 0.000 2.402 74 S HA -0.103 4.366 4.470 -0.001 0.000 0.229 74 S C 1.864 176.465 174.600 0.000 0.000 1.021 74 S CA 1.018 59.219 58.200 0.000 0.000 0.974 74 S CB -0.085 63.116 63.200 0.000 0.000 0.800 74 S HN 0.384 nan 8.310 nan 0.000 0.484 75 R N 0.064 120.564 120.500 0.000 0.000 2.297 75 R HA 0.315 4.655 4.340 -0.001 0.000 0.197 75 R C 1.437 177.737 176.300 0.000 0.000 0.943 75 R CA 0.600 56.701 56.100 0.000 0.000 1.038 75 R CB -0.076 30.224 30.300 0.000 0.000 0.957 75 R HN 0.427 nan 8.270 nan 0.000 0.484 76 A N -0.052 122.768 122.820 0.000 0.000 2.411 76 A HA 0.327 4.646 4.320 -0.001 0.000 0.251 76 A C 1.454 179.038 177.584 0.000 0.000 1.317 76 A CA 0.359 52.396 52.037 0.000 0.000 0.904 76 A CB -0.093 18.908 19.000 0.000 0.000 0.993 76 A HN 0.332 nan 8.150 nan 0.000 0.504 77 A N 1.046 123.866 122.820 0.000 0.000 1.823 77 A HA -0.033 4.286 4.320 -0.001 0.000 0.214 77 A C 1.861 179.445 177.584 0.000 0.000 1.225 77 A CA 1.273 53.310 52.037 0.000 0.000 0.604 77 A CB -0.433 18.568 19.000 0.000 0.000 0.878 77 A HN 0.400 nan 8.150 nan 0.000 0.450 78 K N 0.359 120.759 120.400 0.000 0.000 2.520 78 K HA 0.027 4.347 4.320 -0.001 0.000 0.197 78 K C 0.593 177.193 176.600 0.000 0.000 1.043 78 K CA 0.459 56.746 56.287 0.000 0.000 0.944 78 K CB -0.518 31.982 32.500 0.000 0.000 0.770 78 K HN 0.445 nan 8.250 nan 0.000 0.480 79 A N 1.252 124.072 122.820 0.000 0.000 2.354 79 A HA 0.240 4.559 4.320 -0.001 0.000 0.281 79 A C 0.972 178.556 177.584 0.000 0.000 1.174 79 A CA -0.394 51.644 52.037 0.000 0.000 0.828 79 A CB 0.278 19.278 19.000 0.000 0.000 1.099 79 A HN 0.091 nan 8.150 nan 0.000 0.516 80 V N 0.335 120.250 119.914 0.000 0.000 3.426 80 V HA 0.232 4.351 4.120 -0.001 0.000 0.271 80 V C 0.660 176.754 176.094 0.000 0.000 1.530 80 V CA 0.928 63.228 62.300 0.000 0.000 1.021 80 V CB -0.690 31.133 31.823 0.000 0.000 0.824 80 V HN 0.932 nan 8.190 nan 0.000 0.432 81 T N -2.456 112.098 114.554 0.000 0.000 2.940 81 T HA 0.537 4.886 4.350 -0.001 0.000 0.288 81 T C 0.534 175.234 174.700 0.000 0.000 1.045 81 T CA -0.012 62.088 62.100 0.000 0.000 1.018 81 T CB 2.518 71.386 68.868 0.000 0.000 1.151 81 T HN 0.221 nan 8.240 nan 0.000 0.529 82 E N -0.122 120.078 120.200 0.000 0.000 2.158 82 E HA -0.087 4.263 4.350 -0.001 0.000 0.191 82 E C 2.127 178.727 176.600 0.000 0.000 0.982 82 E CA 0.703 57.104 56.400 0.000 0.000 0.823 82 E CB 0.069 29.769 29.700 0.000 0.000 0.766 82 E HN 0.658 nan 8.360 nan 0.000 0.468 83 Q N 0.523 120.323 119.800 0.000 0.000 2.137 83 Q HA -0.121 4.219 4.340 -0.001 0.000 0.198 83 Q C 1.874 177.875 176.000 0.000 0.000 0.960 83 Q CA 0.752 56.555 55.803 0.000 0.000 0.847 83 Q CB 0.144 28.882 28.738 0.000 0.000 0.915 83 Q HN 0.236 nan 8.270 nan 0.000 0.448 84 E N 0.219 120.419 120.200 0.000 0.000 2.110 84 E HA -0.197 4.153 4.350 -0.001 0.000 0.193 84 E C 1.647 178.247 176.600 0.000 0.000 0.988 84 E CA 0.673 57.073 56.400 0.000 0.000 0.804 84 E CB 0.142 29.842 29.700 0.000 0.000 0.745 84 E HN 0.133 nan 8.360 nan 0.000 0.458 85 L N 0.033 121.256 121.223 0.000 0.000 2.341 85 L HA -0.028 4.311 4.340 -0.001 0.000 0.214 85 L C 2.069 178.939 176.870 0.000 0.000 1.115 85 L CA 1.423 56.263 54.840 0.000 0.000 0.820 85 L CB -0.181 41.878 42.059 0.000 0.000 0.944 85 L HN 0.028 nan 8.230 nan 0.000 0.452 86 T N -1.688 112.866 114.554 0.000 0.000 2.770 86 T HA -0.153 4.196 4.350 -0.001 0.000 0.263 86 T C 2.048 176.748 174.700 0.001 0.000 1.039 86 T CA 1.480 63.581 62.100 0.000 0.000 1.142 86 T CB -0.185 68.683 68.868 0.000 0.000 0.868 86 T HN 0.475 nan 8.240 nan 0.000 0.435 87 S N 1.406 117.107 115.700 0.000 0.000 2.359 87 S HA -0.123 4.347 4.470 -0.001 0.000 0.222 87 S C 2.125 176.725 174.600 0.001 0.000 1.038 87 S CA 1.534 59.734 58.200 0.000 0.000 1.051 87 S CB -0.740 62.460 63.200 0.000 0.000 0.944 87 S HN 0.490 nan 8.310 nan 0.000 0.433 88 L N 0.475 121.698 121.223 0.000 0.000 2.043 88 L HA -0.043 4.296 4.340 -0.001 0.000 0.212 88 L C 2.123 178.994 176.870 0.001 0.000 1.075 88 L CA 1.795 56.635 54.840 0.001 0.000 0.752 88 L CB -0.263 41.796 42.059 0.000 0.000 0.891 88 L HN 0.424 nan 8.230 nan 0.000 0.432 89 L N -0.485 120.739 121.223 0.001 0.000 2.599 89 L HA -0.064 4.275 4.340 -0.001 0.000 0.230 89 L C 2.442 179.313 176.870 0.001 0.000 1.141 89 L CA -0.016 54.824 54.840 0.001 0.000 0.877 89 L CB -0.373 41.687 42.059 0.001 0.000 1.009 89 L HN 0.434 nan 8.230 nan 0.000 0.447 90 Q N 0.797 120.598 119.800 0.001 0.000 2.030 90 Q HA -0.201 4.138 4.340 -0.001 0.000 0.204 90 Q C 1.546 177.546 176.000 0.001 0.000 0.986 90 Q CA 2.154 57.957 55.803 0.001 0.000 0.843 90 Q CB 0.141 28.880 28.738 0.001 0.000 0.904 90 Q HN 0.559 nan 8.270 nan 0.000 0.420 91 S N -0.712 114.988 115.700 0.001 0.000 2.952 91 S HA 0.206 4.676 4.470 -0.001 0.000 0.251 91 S C 0.150 174.750 174.600 0.001 0.000 1.021 91 S CA -0.590 57.611 58.200 0.001 0.000 1.067 91 S CB -0.081 63.120 63.200 0.001 0.000 1.002 91 S HN 0.247 nan 8.310 nan 0.000 0.574 92 L N 3.255 124.479 121.223 0.001 0.000 2.593 92 L HA 0.291 4.630 4.340 -0.001 0.000 0.287 92 L C -0.486 176.384 176.870 0.001 0.000 1.243 92 L CA 1.501 56.342 54.840 0.001 0.000 0.890 92 L CB 0.203 42.263 42.059 0.001 0.000 1.134 92 L HN 0.328 nan 8.230 nan 0.000 0.502 93 T N 6.220 120.775 114.554 0.001 0.000 2.893 93 T HA 0.712 5.061 4.350 -0.001 0.000 0.291 93 T C -0.714 173.986 174.700 0.001 0.000 1.028 93 T CA -0.562 61.538 62.100 0.001 0.000 0.995 93 T CB 1.353 70.221 68.868 0.001 0.000 1.051 93 T HN 0.536 nan 8.240 nan 0.000 0.470 94 L N 1.501 122.724 121.223 0.001 0.000 2.422 94 L HA 0.638 4.978 4.340 -0.001 0.000 0.264 94 L C -0.214 176.656 176.870 0.001 0.000 0.984 94 L CA -1.015 53.825 54.840 0.001 0.000 0.819 94 L CB 2.554 44.614 42.059 0.001 0.000 1.330 94 L HN 0.388 nan 8.230 nan 0.000 0.410 95 R N 1.375 121.875 120.500 0.000 0.000 2.294 95 R HA 0.754 5.093 4.340 -0.001 0.000 0.319 95 R C -1.514 174.786 176.300 0.000 0.000 0.984 95 R CA -0.421 55.680 56.100 0.000 0.000 0.861 95 R CB 1.719 32.019 30.300 0.000 0.000 1.104 95 R HN 0.437 nan 8.270 nan 0.000 0.451 96 V N 4.491 124.405 119.914 0.000 0.000 2.686 96 V HA 0.317 4.437 4.120 -0.001 0.000 0.306 96 V C -1.362 174.733 176.094 0.000 0.000 1.065 96 V CA -0.759 61.541 62.300 0.000 0.000 0.894 96 V CB 2.320 34.143 31.823 0.000 0.000 1.004 96 V HN 0.831 nan 8.190 nan 0.000 0.424 97 D N 4.355 124.755 120.400 0.000 0.000 2.308 97 D HA 0.571 5.211 4.640 -0.001 0.000 0.242 97 D C -0.645 175.655 176.300 -0.000 0.000 1.059 97 D CA -0.021 53.979 54.000 0.000 0.000 0.830 97 D CB 2.368 43.168 40.800 -0.000 0.000 1.161 97 D HN 0.477 nan 8.370 nan 0.000 0.494 98 V N -0.717 119.197 119.914 -0.000 0.000 2.638 98 V HA 0.796 4.915 4.120 -0.001 0.000 0.306 98 V C -0.222 175.872 176.094 -0.000 0.000 1.052 98 V CA -0.584 61.716 62.300 -0.000 0.000 0.885 98 V CB 1.765 33.588 31.823 -0.000 0.000 0.999 98 V HN 0.455 nan 8.190 nan 0.000 0.424 102 E N 0.000 120.200 120.200 -0.000 0.000 2.725 102 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 102 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 102 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 102 E HN 0.000 nan 8.360 nan 0.000 0.440