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 3i8f_1_W DATA FIRST_RESID 4 DATA SEQUENCE SEVRKQLEEA RKLSPVELEK LVREKKRELM ELRFQASIGQ LSQNHKIRDL DATA SEQUENCE KRQIARLLTV LNEKRRQNA 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 4 S HA 0.000 nan 4.470 nan 0.000 0.000 4 S C 0.000 174.596 174.600 -0.007 0.000 0.000 4 S CA 0.000 58.195 58.200 -0.008 0.000 0.000 4 S CB 0.000 63.193 63.200 -0.012 0.000 0.000 5 E N 2.177 122.371 120.200 -0.009 0.000 2.107 5 E HA 0.153 4.503 4.350 0.000 0.000 0.191 5 E C 2.035 178.634 176.600 -0.003 0.000 0.982 5 E CA 1.272 57.668 56.400 -0.006 0.000 0.809 5 E CB -0.542 29.153 29.700 -0.009 0.000 0.756 5 E HN 0.413 nan 8.360 nan 0.000 0.459 6 V N 1.206 121.117 119.914 -0.005 0.000 2.261 6 V HA -0.272 3.848 4.120 0.000 0.000 0.246 6 V C 2.423 178.516 176.094 -0.001 0.000 1.047 6 V CA 2.045 64.344 62.300 -0.002 0.000 1.015 6 V CB -0.583 31.238 31.823 -0.004 0.000 0.642 6 V HN 0.185 nan 8.190 nan 0.000 0.446 7 R N 0.209 120.707 120.500 -0.002 0.000 2.154 7 R HA -0.285 4.055 4.340 0.000 0.000 0.248 7 R C 2.283 178.582 176.300 -0.000 0.000 1.155 7 R CA 2.243 58.342 56.100 -0.001 0.000 0.979 7 R CB -0.201 30.098 30.300 -0.002 0.000 0.869 7 R HN 0.566 nan 8.270 nan 0.000 0.452 8 K N 0.043 120.443 120.400 -0.000 0.000 1.965 8 K HA -0.180 4.140 4.320 0.000 0.000 0.214 8 K C 2.177 178.778 176.600 0.002 0.000 1.042 8 K CA 1.532 57.819 56.287 0.001 0.000 0.950 8 K CB -0.241 32.260 32.500 0.001 0.000 0.733 8 K HN 0.060 nan 8.250 nan 0.000 0.441 9 Q N 0.701 120.503 119.800 0.003 0.000 2.217 9 Q HA -0.220 4.120 4.340 0.000 0.000 0.209 9 Q C 2.035 178.037 176.000 0.003 0.000 0.988 9 Q CA 1.456 57.262 55.803 0.004 0.000 0.878 9 Q CB -0.120 28.622 28.738 0.005 0.000 0.909 9 Q HN 0.318 nan 8.270 nan 0.000 0.424 10 L N 1.115 122.340 121.223 0.002 0.000 1.973 10 L HA -0.155 4.185 4.340 0.000 0.000 0.208 10 L C 2.296 179.167 176.870 0.002 0.000 1.073 10 L CA 2.374 57.215 54.840 0.002 0.000 0.746 10 L CB -0.662 41.398 42.059 0.001 0.000 0.891 10 L HN 0.137 nan 8.230 nan 0.000 0.433 11 E N -0.803 119.398 120.200 0.001 0.000 2.338 11 E HA -0.207 4.143 4.350 0.000 0.000 0.197 11 E C 1.807 178.408 176.600 0.001 0.000 1.007 11 E CA 0.930 57.331 56.400 0.001 0.000 0.849 11 E CB 0.018 29.718 29.700 0.001 0.000 0.774 11 E HN 0.585 nan 8.360 nan 0.000 0.506 12 E N 0.233 120.434 120.200 0.002 0.000 2.004 12 E HA 0.004 4.354 4.350 0.000 0.000 0.194 12 E C 1.952 178.553 176.600 0.002 0.000 0.981 12 E CA 1.692 58.093 56.400 0.002 0.000 0.842 12 E CB -0.995 28.706 29.700 0.002 0.000 0.796 12 E HN 0.115 nan 8.360 nan 0.000 0.477 13 A N 1.123 123.944 122.820 0.003 0.000 1.971 13 A HA -0.243 4.077 4.320 0.000 0.000 0.222 13 A C 1.613 179.199 177.584 0.002 0.000 1.182 13 A CA 1.506 53.545 52.037 0.003 0.000 0.649 13 A CB -0.828 18.174 19.000 0.004 0.000 0.818 13 A HN 0.279 nan 8.150 nan 0.000 0.458 14 R N 0.410 120.912 120.500 0.002 0.000 2.484 14 R HA 0.078 4.418 4.340 0.000 0.000 0.293 14 R C -0.511 175.789 176.300 0.002 0.000 1.023 14 R CA 0.105 56.207 56.100 0.002 0.000 1.037 14 R CB 0.131 30.431 30.300 0.002 0.000 0.951 14 R HN 0.334 nan 8.270 nan 0.000 0.418 15 K N 3.279 123.680 120.400 0.002 0.000 4.823 15 K HA -0.162 4.158 4.320 0.000 0.000 0.357 15 K C -0.935 175.666 176.600 0.001 0.000 1.055 15 K CA 0.658 56.946 56.287 0.001 0.000 1.110 15 K CB -1.711 30.790 32.500 0.001 0.000 1.617 15 K HN 0.585 nan 8.250 nan 0.000 0.424 16 L N -2.235 118.988 121.223 0.001 0.000 2.345 16 L HA 0.313 4.653 4.340 0.000 0.000 0.281 16 L C 0.037 176.908 176.870 0.001 0.000 1.313 16 L CA 0.320 55.161 54.840 0.001 0.000 0.624 16 L CB -0.145 41.915 42.059 0.001 0.000 0.913 16 L HN 0.519 nan 8.230 nan 0.000 0.522 17 S N -1.380 114.321 115.700 0.001 0.000 4.226 17 S HA 0.698 5.168 4.470 0.000 0.000 0.268 17 S C -2.073 172.528 174.600 0.001 0.000 1.036 17 S CA 0.271 58.472 58.200 0.001 0.000 1.278 17 S CB -0.027 63.174 63.200 0.002 0.000 1.727 17 S HN 0.153 nan 8.310 nan 0.000 0.608 18 P HA 0.188 nan 4.420 nan 0.000 0.221 18 P C 1.495 178.796 177.300 0.002 0.000 1.155 18 P CA 0.916 64.017 63.100 0.002 0.000 0.812 18 P CB -0.314 31.387 31.700 0.002 0.000 0.801 19 V N 1.347 121.262 119.914 0.002 0.000 2.720 19 V HA -0.191 3.929 4.120 0.000 0.000 0.256 19 V C 2.446 178.541 176.094 0.001 0.000 1.082 19 V CA 1.671 63.972 62.300 0.001 0.000 1.101 19 V CB -1.208 30.616 31.823 0.001 0.000 0.693 19 V HN 0.212 nan 8.190 nan 0.000 0.479 20 E N 0.195 120.396 120.200 0.001 0.000 2.072 20 E HA -0.126 4.224 4.350 0.000 0.000 0.190 20 E C 2.265 178.866 176.600 0.002 0.000 0.982 20 E CA 0.953 57.354 56.400 0.001 0.000 0.803 20 E CB -0.163 29.538 29.700 0.001 0.000 0.755 20 E HN 0.481 nan 8.360 nan 0.000 0.453 21 L N 1.135 122.359 121.223 0.002 0.000 1.994 21 L HA -0.210 4.130 4.340 0.000 0.000 0.208 21 L C 2.663 179.535 176.870 0.003 0.000 1.071 21 L CA 1.353 56.194 54.840 0.003 0.000 0.745 21 L CB -0.297 41.764 42.059 0.003 0.000 0.892 21 L HN 0.156 nan 8.230 nan 0.000 0.431 22 E N -0.047 120.155 120.200 0.003 0.000 2.233 22 E HA -0.273 4.077 4.350 0.000 0.000 0.199 22 E C 2.082 178.684 176.600 0.003 0.000 1.004 22 E CA 1.356 57.758 56.400 0.003 0.000 0.819 22 E CB 0.187 29.889 29.700 0.003 0.000 0.738 22 E HN 0.386 nan 8.360 nan 0.000 0.478 23 K N 0.101 120.502 120.400 0.002 0.000 2.021 23 K HA -0.052 4.268 4.320 0.000 0.000 0.205 23 K C 2.322 178.923 176.600 0.002 0.000 1.047 23 K CA 0.705 56.993 56.287 0.001 0.000 0.943 23 K CB -0.240 32.260 32.500 0.001 0.000 0.725 23 K HN 0.185 nan 8.250 nan 0.000 0.439 24 L N 1.885 123.109 121.223 0.002 0.000 2.042 24 L HA -0.209 4.131 4.340 0.000 0.000 0.210 24 L C 2.325 179.198 176.870 0.004 0.000 1.076 24 L CA 1.315 56.156 54.840 0.003 0.000 0.749 24 L CB -0.291 41.770 42.059 0.004 0.000 0.893 24 L HN 0.056 nan 8.230 nan 0.000 0.432 25 V N -2.391 117.526 119.914 0.005 0.000 2.295 25 V HA -0.251 3.869 4.120 0.000 0.000 0.246 25 V C 2.460 178.558 176.094 0.007 0.000 1.049 25 V CA 1.635 63.939 62.300 0.007 0.000 1.024 25 V CB -1.130 30.697 31.823 0.007 0.000 0.648 25 V HN 0.430 nan 8.190 nan 0.000 0.447 26 R N 0.581 121.085 120.500 0.006 0.000 2.200 26 R HA -0.123 4.217 4.340 0.000 0.000 0.234 26 R C 2.262 178.564 176.300 0.004 0.000 1.127 26 R CA 1.757 57.861 56.100 0.005 0.000 0.989 26 R CB -0.320 29.982 30.300 0.003 0.000 0.869 26 R HN 0.720 nan 8.270 nan 0.000 0.459 27 E N 0.225 120.427 120.200 0.002 0.000 2.102 27 E HA -0.038 4.312 4.350 0.000 0.000 0.190 27 E C 1.788 178.389 176.600 0.003 0.000 0.971 27 E CA 0.308 56.708 56.400 -0.000 0.000 0.821 27 E CB 0.155 29.855 29.700 -0.001 0.000 0.777 27 E HN 0.099 nan 8.360 nan 0.000 0.460 28 K N 1.344 121.748 120.400 0.007 0.000 2.097 28 K HA -0.083 4.237 4.320 0.000 0.000 0.206 28 K C 1.968 178.577 176.600 0.014 0.000 1.049 28 K CA 0.810 57.103 56.287 0.011 0.000 0.933 28 K CB -0.112 32.395 32.500 0.012 0.000 0.717 28 K HN 0.008 nan 8.250 nan 0.000 0.442 29 K N 0.738 121.147 120.400 0.015 0.000 2.002 29 K HA -0.159 4.161 4.320 0.000 0.000 0.209 29 K C 2.215 178.828 176.600 0.022 0.000 1.048 29 K CA 0.979 57.278 56.287 0.020 0.000 0.930 29 K CB -0.327 32.184 32.500 0.018 0.000 0.714 29 K HN 0.168 nan 8.250 nan 0.000 0.438 30 R N 1.651 122.158 120.500 0.011 0.000 2.094 30 R HA -0.194 4.146 4.340 0.000 0.000 0.239 30 R C 1.993 178.292 176.300 -0.002 0.000 1.137 30 R CA 1.912 58.012 56.100 -0.000 0.000 0.943 30 R CB -0.154 30.138 30.300 -0.013 0.000 0.850 30 R HN 0.280 nan 8.270 nan 0.000 0.433 31 E N 0.447 120.647 120.200 -0.001 0.000 2.026 31 E HA -0.275 4.075 4.350 0.000 0.000 0.206 31 E C 2.027 178.637 176.600 0.018 0.000 1.028 31 E CA 1.675 58.075 56.400 0.000 0.000 0.845 31 E CB -0.402 29.301 29.700 0.005 0.000 0.772 31 E HN 0.199 nan 8.360 nan 0.000 0.462 32 L N 1.222 122.462 121.223 0.029 0.000 2.030 32 L HA -0.300 4.040 4.340 0.000 0.000 0.222 32 L C 2.382 179.299 176.870 0.079 0.000 1.082 32 L CA 2.156 57.024 54.840 0.045 0.000 0.785 32 L CB -0.777 41.306 42.059 0.041 0.000 0.895 32 L HN 0.310 nan 8.230 nan 0.000 0.439 33 M N -1.217 118.438 119.600 0.092 0.000 2.089 33 M HA -0.268 4.212 4.480 0.000 0.000 0.257 33 M C 2.086 178.540 176.300 0.257 0.000 1.071 33 M CA 2.141 57.554 55.300 0.188 0.000 1.096 33 M CB -0.278 32.414 32.600 0.154 0.000 1.330 33 M HN 0.361 nan 8.290 nan 0.000 0.403 34 E N 0.410 120.655 120.200 0.075 0.000 2.049 34 E HA -0.240 4.110 4.350 0.000 0.000 0.198 34 E C 2.100 178.774 176.600 0.122 0.000 1.007 34 E CA 1.425 57.841 56.400 0.026 0.000 0.809 34 E CB -0.656 29.022 29.700 -0.036 0.000 0.749 34 E HN 0.497 nan 8.360 nan 0.000 0.450 35 L N 1.008 122.282 121.223 0.085 0.000 1.997 35 L HA -0.238 4.102 4.340 0.000 0.000 0.216 35 L C 2.544 179.473 176.870 0.099 0.000 1.074 35 L CA 1.709 56.590 54.840 0.067 0.000 0.763 35 L CB -1.238 40.846 42.059 0.040 0.000 0.890 35 L HN 0.195 nan 8.230 nan 0.000 0.434 36 R N -0.999 119.579 120.500 0.130 0.000 2.097 36 R HA -0.229 4.111 4.340 0.000 0.000 0.236 36 R C 2.299 178.651 176.300 0.087 0.000 1.135 36 R CA 1.773 57.925 56.100 0.088 0.000 0.934 36 R CB -0.654 29.690 30.300 0.073 0.000 0.846 36 R HN 0.176 nan 8.270 nan 0.000 0.431 37 F N 1.495 121.440 119.950 -0.007 0.000 2.065 37 F HA -0.283 4.244 4.527 -0.000 0.000 0.298 37 F C 2.774 178.569 175.800 -0.009 0.000 1.112 37 F CA 1.722 59.718 58.000 -0.007 0.000 1.212 37 F CB -0.724 38.272 39.000 -0.007 0.000 0.975 37 F HN 0.122 nan 8.300 nan 0.000 0.476 38 Q N -0.316 119.602 119.800 0.198 0.000 2.096 38 Q HA -0.210 4.130 4.340 0.000 0.000 0.204 38 Q C 2.505 178.535 176.000 0.051 0.000 0.982 38 Q CA 1.574 57.434 55.803 0.096 0.000 0.850 38 Q CB -0.609 28.165 28.738 0.060 0.000 0.901 38 Q HN 0.473 nan 8.270 nan 0.000 0.422 39 A N 0.593 123.437 122.820 0.039 0.000 1.902 39 A HA -0.204 4.116 4.320 0.000 0.000 0.217 39 A C 2.208 179.789 177.584 -0.005 0.000 1.181 39 A CA 1.662 53.705 52.037 0.010 0.000 0.623 39 A CB -0.759 18.244 19.000 0.005 0.000 0.818 39 A HN 0.330 nan 8.150 nan 0.000 0.443 40 S N 0.434 116.122 115.700 -0.020 0.000 2.353 40 S HA -0.187 4.283 4.470 0.000 0.000 0.222 40 S C 1.917 176.498 174.600 -0.032 0.000 1.035 40 S CA 1.651 59.817 58.200 -0.056 0.000 1.025 40 S CB -0.698 62.418 63.200 -0.139 0.000 0.902 40 S HN 0.785 nan 8.310 nan 0.000 0.440 41 I N -1.267 119.300 120.570 -0.005 0.000 3.083 41 I HA 0.241 4.411 4.170 0.000 0.000 0.273 41 I C 1.696 177.815 176.117 0.003 0.000 1.297 41 I CA 0.721 62.024 61.300 0.006 0.000 1.452 41 I CB -1.153 36.865 38.000 0.030 0.000 1.078 41 I HN 0.499 nan 8.210 nan 0.000 0.484 42 G N 1.884 110.684 108.800 -0.000 0.000 4.610 42 G HA2 -0.383 3.577 3.960 0.000 0.000 0.323 42 G HA3 -0.383 3.577 3.960 0.000 0.000 0.323 42 G C 0.545 175.446 174.900 0.002 0.000 1.377 42 G CA 0.387 45.486 45.100 -0.002 0.000 1.023 42 G HN 0.502 nan 8.290 nan 0.000 0.755 43 Q N 1.213 121.015 119.800 0.003 0.000 1.561 43 Q HA 0.214 4.554 4.340 0.000 0.000 0.080 43 Q C 0.521 176.524 176.000 0.005 0.000 0.632 43 Q CA 1.187 56.992 55.803 0.003 0.000 1.090 43 Q CB -0.948 27.793 28.738 0.004 0.000 1.390 43 Q HN 0.735 nan 8.270 nan 0.000 0.280 44 L N -0.720 120.505 121.223 0.003 0.000 2.345 44 L HA 0.078 4.418 4.340 0.000 0.000 0.281 44 L C -0.808 176.060 176.870 -0.003 0.000 1.313 44 L CA -0.219 54.622 54.840 0.002 0.000 0.624 44 L CB 0.421 42.486 42.059 0.011 0.000 0.913 44 L HN 0.131 nan 8.230 nan 0.000 0.522 45 S N 0.397 116.090 115.700 -0.012 0.000 2.580 45 S HA 0.560 5.030 4.470 0.000 0.000 0.281 45 S C -1.893 172.684 174.600 -0.038 0.000 1.129 45 S CA -0.442 57.742 58.200 -0.026 0.000 0.862 45 S CB 1.636 64.826 63.200 -0.016 0.000 1.090 45 S HN 0.170 nan 8.310 nan 0.000 0.451 46 Q N 3.332 123.089 119.800 -0.072 0.000 2.788 46 Q HA 0.259 4.599 4.340 0.000 0.000 0.261 46 Q C 0.881 176.809 176.000 -0.119 0.000 1.029 46 Q CA -0.437 55.316 55.803 -0.084 0.000 0.848 46 Q CB 0.302 28.978 28.738 -0.103 0.000 1.185 46 Q HN 0.865 nan 8.270 nan 0.000 0.482 47 N N 1.492 120.163 118.700 -0.048 0.000 1.987 47 N HA -0.472 4.268 4.740 0.000 0.000 0.147 47 N C 1.420 176.941 175.510 0.018 0.000 0.635 47 N CA 2.737 55.779 53.050 -0.013 0.000 0.847 47 N CB -1.249 37.248 38.487 0.018 0.000 0.879 47 N HN 0.825 nan 8.380 nan 0.000 1.211 48 H N 1.502 120.577 119.070 0.007 0.000 2.432 48 H HA -0.370 4.186 4.556 0.000 0.000 0.279 48 H C 1.322 176.654 175.328 0.008 0.000 1.137 48 H CA 2.239 58.291 56.048 0.006 0.000 1.116 48 H CB -0.377 29.388 29.762 0.006 0.000 1.347 48 H HN 0.659 nan 8.280 nan 0.000 0.475 49 K N 0.776 121.220 120.400 0.073 0.000 2.097 49 K HA -0.063 4.257 4.320 0.000 0.000 0.205 49 K C 2.388 179.033 176.600 0.075 0.000 1.050 49 K CA 1.744 58.084 56.287 0.089 0.000 0.938 49 K CB -0.211 32.209 32.500 -0.134 0.000 0.718 49 K HN 0.366 nan 8.250 nan 0.000 0.442 50 I N 1.936 122.531 120.570 0.041 0.000 2.163 50 I HA -0.272 3.898 4.170 0.000 0.000 0.243 50 I C 2.444 178.588 176.117 0.045 0.000 1.085 50 I CA 1.461 62.783 61.300 0.037 0.000 1.347 50 I CB -1.082 36.934 38.000 0.026 0.000 1.044 50 I HN 0.105 nan 8.210 nan 0.000 0.408 51 R N 0.815 121.347 120.500 0.053 0.000 2.073 51 R HA -0.126 4.214 4.340 0.000 0.000 0.229 51 R C 1.872 178.201 176.300 0.048 0.000 1.120 51 R CA 1.648 57.775 56.100 0.044 0.000 0.967 51 R CB -1.228 29.097 30.300 0.042 0.000 0.862 51 R HN 0.319 nan 8.270 nan 0.000 0.436 52 D N 1.008 121.453 120.400 0.075 0.000 2.133 52 D HA -0.171 4.469 4.640 0.000 0.000 0.192 52 D C 1.909 178.242 176.300 0.054 0.000 1.001 52 D CA 1.355 55.401 54.000 0.076 0.000 0.844 52 D CB -0.058 40.835 40.800 0.155 0.000 0.944 52 D HN 0.203 nan 8.370 nan 0.000 0.447 53 L N 0.028 121.284 121.223 0.054 0.000 1.973 53 L HA -0.165 4.175 4.340 0.000 0.000 0.208 53 L C 2.436 179.324 176.870 0.030 0.000 1.073 53 L CA 1.302 56.165 54.840 0.039 0.000 0.746 53 L CB -0.267 41.814 42.059 0.036 0.000 0.891 53 L HN 0.021 nan 8.230 nan 0.000 0.433 54 K N -0.429 119.989 120.400 0.029 0.000 2.049 54 K HA -0.332 3.988 4.320 0.000 0.000 0.219 54 K C 2.117 178.729 176.600 0.020 0.000 1.056 54 K CA 2.247 58.548 56.287 0.023 0.000 0.946 54 K CB -0.307 32.206 32.500 0.022 0.000 0.723 54 K HN 0.136 nan 8.250 nan 0.000 0.453 55 R N 0.960 121.472 120.500 0.020 0.000 2.117 55 R HA -0.159 4.181 4.340 0.000 0.000 0.243 55 R C 2.374 178.682 176.300 0.014 0.000 1.143 55 R CA 1.589 57.699 56.100 0.015 0.000 0.968 55 R CB -0.206 30.102 30.300 0.014 0.000 0.863 55 R HN 0.316 nan 8.270 nan 0.000 0.444 56 Q N -0.126 119.684 119.800 0.017 0.000 1.975 56 Q HA -0.175 4.165 4.340 0.000 0.000 0.205 56 Q C 1.986 177.994 176.000 0.013 0.000 0.990 56 Q CA 1.891 57.703 55.803 0.015 0.000 0.845 56 Q CB -0.129 28.620 28.738 0.018 0.000 0.913 56 Q HN 0.253 nan 8.270 nan 0.000 0.420 57 I N 0.836 121.414 120.570 0.014 0.000 2.113 57 I HA -0.361 3.809 4.170 0.000 0.000 0.242 57 I C 2.353 178.476 176.117 0.010 0.000 1.057 57 I CA 1.821 63.128 61.300 0.013 0.000 1.314 57 I CB -2.109 35.900 38.000 0.014 0.000 1.022 57 I HN 0.217 nan 8.210 nan 0.000 0.408 58 A N 1.226 124.053 122.820 0.011 0.000 1.859 58 A HA -0.266 4.054 4.320 0.000 0.000 0.218 58 A C 2.556 180.144 177.584 0.007 0.000 1.209 58 A CA 2.389 54.432 52.037 0.009 0.000 0.639 58 A CB -0.914 18.091 19.000 0.008 0.000 0.835 58 A HN 0.374 nan 8.150 nan 0.000 0.450 59 R N -1.159 119.346 120.500 0.007 0.000 2.143 59 R HA -0.227 4.113 4.340 0.000 0.000 0.239 59 R C 2.103 178.407 176.300 0.006 0.000 1.126 59 R CA 1.982 58.086 56.100 0.006 0.000 0.927 59 R CB -0.861 29.443 30.300 0.006 0.000 0.860 59 R HN 0.456 nan 8.270 nan 0.000 0.433 60 L N 0.706 121.933 121.223 0.007 0.000 2.034 60 L HA -0.277 4.063 4.340 0.000 0.000 0.217 60 L C 2.427 179.300 176.870 0.006 0.000 1.077 60 L CA 1.805 56.648 54.840 0.006 0.000 0.769 60 L CB -0.692 41.372 42.059 0.007 0.000 0.890 60 L HN 0.238 nan 8.230 nan 0.000 0.435 61 L N -1.320 119.906 121.223 0.006 0.000 1.994 61 L HA -0.239 4.101 4.340 0.000 0.000 0.208 61 L C 2.634 179.506 176.870 0.005 0.000 1.071 61 L CA 1.938 56.781 54.840 0.006 0.000 0.745 61 L CB -1.074 40.989 42.059 0.006 0.000 0.892 61 L HN 0.465 nan 8.230 nan 0.000 0.431 62 T N -2.099 112.458 114.554 0.005 0.000 2.685 62 T HA -0.213 4.137 4.350 0.000 0.000 0.268 62 T C 1.807 176.509 174.700 0.003 0.000 1.034 62 T CA 1.569 63.671 62.100 0.004 0.000 1.149 62 T CB -0.894 67.976 68.868 0.004 0.000 0.860 62 T HN 0.112 nan 8.240 nan 0.000 0.449 63 V N 1.488 121.404 119.914 0.003 0.000 2.358 63 V HA -0.024 4.096 4.120 0.000 0.000 0.246 63 V C 2.531 178.626 176.094 0.003 0.000 1.047 63 V CA 1.235 63.536 62.300 0.003 0.000 1.035 63 V CB -0.750 31.075 31.823 0.003 0.000 0.658 63 V HN 0.426 nan 8.190 nan 0.000 0.452 64 L N 0.072 121.297 121.223 0.003 0.000 2.079 64 L HA -0.245 4.095 4.340 0.000 0.000 0.210 64 L C 2.284 179.156 176.870 0.003 0.000 1.081 64 L CA 1.993 56.835 54.840 0.003 0.000 0.752 64 L CB -0.290 41.771 42.059 0.004 0.000 0.896 64 L HN 0.419 nan 8.230 nan 0.000 0.433 65 N N -0.009 118.693 118.700 0.003 0.000 2.109 65 N HA -0.244 4.496 4.740 0.000 0.000 0.188 65 N C 1.707 177.218 175.510 0.002 0.000 1.034 65 N CA 1.379 54.430 53.050 0.003 0.000 0.846 65 N CB -0.049 38.440 38.487 0.003 0.000 1.010 65 N HN 0.275 nan 8.380 nan 0.000 0.425 66 E N 0.080 120.281 120.200 0.002 0.000 2.136 66 E HA -0.312 4.038 4.350 0.000 0.000 0.202 66 E C 1.332 177.933 176.600 0.002 0.000 1.019 66 E CA 1.419 57.821 56.400 0.002 0.000 0.819 66 E CB 0.091 29.793 29.700 0.002 0.000 0.739 66 E HN 0.132 nan 8.360 nan 0.000 0.458 67 K N 0.317 120.718 120.400 0.002 0.000 1.964 67 K HA -0.083 4.237 4.320 0.000 0.000 0.218 67 K C 2.061 178.662 176.600 0.002 0.000 1.043 67 K CA 1.409 57.697 56.287 0.002 0.000 0.966 67 K CB -0.349 32.152 32.500 0.002 0.000 0.739 67 K HN 0.012 nan 8.250 nan 0.000 0.443 68 R N 0.729 121.231 120.500 0.002 0.000 2.140 68 R HA -0.229 4.111 4.340 0.000 0.000 0.250 68 R C 2.281 178.582 176.300 0.002 0.000 1.150 68 R CA 1.643 57.744 56.100 0.002 0.000 0.966 68 R CB -0.757 29.544 30.300 0.002 0.000 0.869 68 R HN 0.181 nan 8.270 nan 0.000 0.445 69 R N 1.372 121.873 120.500 0.002 0.000 2.143 69 R HA -0.167 4.173 4.340 0.000 0.000 0.239 69 R C 1.655 177.956 176.300 0.001 0.000 1.126 69 R CA 1.984 58.085 56.100 0.002 0.000 0.927 69 R CB -0.711 29.590 30.300 0.002 0.000 0.860 69 R HN 0.409 nan 8.270 nan 0.000 0.433 70 Q N -1.006 118.795 119.800 0.001 0.000 2.779 70 Q HA -0.091 4.249 4.340 0.000 0.000 0.187 70 Q C 0.606 176.607 176.000 0.001 0.000 1.187 70 Q CA 0.859 56.663 55.803 0.001 0.000 1.274 70 Q CB 0.043 28.782 28.738 0.001 0.000 1.504 70 Q HN 0.368 nan 8.270 nan 0.000 0.683 71 N N -1.027 117.673 118.700 0.001 0.000 2.308 71 N HA 0.158 4.898 4.740 0.000 0.000 0.224 71 N C -0.548 174.962 175.510 0.001 0.000 1.024 71 N CA 0.942 53.993 53.050 0.001 0.000 1.118 71 N CB -0.740 37.747 38.487 0.001 0.000 1.399 71 N HN 0.726 nan 8.380 nan 0.000 0.594 72 A N 0.000 122.821 122.820 0.001 0.000 2.254 72 A HA 0.000 4.320 4.320 0.000 0.000 0.244 72 A CA 0.000 52.038 52.037 0.001 0.000 0.836 72 A CB 0.000 19.001 19.000 0.001 0.000 0.831 72 A HN 0.000 nan 8.150 nan 0.000 0.486