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 1zpv_1_B DATA FIRST_RESID -1 DATA SEQUENCE AXXKAIITVV GKDKSGIVAG VSGKIAELGL NIDDISQTVL DEYFTXXAVV DATA SEQUENCE SSDEKQDFTY LRNEFEAFGQ TLNVKINIQS AAIFE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 -1 A C 0.000 177.634 177.584 0.083 0.000 1.274 -1 A CA 0.000 52.070 52.037 0.055 0.000 0.836 -1 A CB 0.000 19.025 19.000 0.042 0.000 0.831 3 A N 3.635 126.584 122.820 0.214 0.000 2.609 3 A HA 0.720 5.039 4.320 -0.002 0.000 0.291 3 A C -1.553 176.114 177.584 0.140 0.000 1.096 3 A CA -0.842 51.349 52.037 0.255 0.000 0.684 3 A CB 1.159 20.402 19.000 0.407 0.000 1.282 3 A HN 0.491 nan 8.150 nan 0.000 0.412 4 I N 1.473 122.134 120.570 0.151 0.000 2.378 4 I HA 0.398 4.567 4.170 -0.002 0.000 0.291 4 I C -0.866 175.258 176.117 0.012 0.000 0.992 4 I CA -0.281 61.040 61.300 0.034 0.000 1.154 4 I CB 1.464 39.424 38.000 -0.065 0.000 1.315 4 I HN 0.463 nan 8.210 nan 0.000 0.448 5 I N 5.392 125.919 120.570 -0.072 0.000 2.354 5 I HA 0.301 4.470 4.170 -0.002 0.000 0.292 5 I C -0.157 175.902 176.117 -0.098 0.000 0.989 5 I CA -0.221 60.988 61.300 -0.151 0.000 1.188 5 I CB 1.968 39.784 38.000 -0.306 0.000 1.342 5 I HN 0.514 nan 8.210 nan 0.000 0.457 6 T N 5.615 120.122 114.554 -0.077 0.000 2.823 6 T HA 0.599 4.948 4.350 -0.002 0.000 0.279 6 T C -0.362 174.305 174.700 -0.056 0.000 0.998 6 T CA -0.552 61.512 62.100 -0.060 0.000 0.994 6 T CB 2.108 70.947 68.868 -0.049 0.000 0.960 6 T HN 0.192 nan 8.240 nan 0.000 0.448 7 V N 3.124 123.004 119.914 -0.057 0.000 2.588 7 V HA 0.685 4.804 4.120 -0.002 0.000 0.304 7 V C -0.679 175.265 176.094 -0.249 0.000 1.042 7 V CA -0.783 61.486 62.300 -0.052 0.000 0.877 7 V CB 1.977 33.865 31.823 0.108 0.000 0.996 7 V HN 0.760 nan 8.190 nan 0.000 0.425 8 V N 2.852 122.587 119.914 -0.298 0.000 2.686 8 V HA 1.016 5.135 4.120 -0.002 0.000 0.306 8 V C 0.339 176.194 176.094 -0.397 0.000 1.065 8 V CA 0.030 62.042 62.300 -0.479 0.000 0.894 8 V CB 1.517 33.151 31.823 -0.314 0.000 1.004 8 V HN 1.126 nan 8.190 nan 0.000 0.424 9 G N 2.755 111.215 108.800 -0.567 0.000 2.606 9 G HA2 0.489 4.448 3.960 -0.002 0.000 0.300 9 G HA3 0.489 4.448 3.960 -0.002 0.000 0.300 9 G C -0.381 174.700 174.900 0.301 0.000 1.360 9 G CA -0.549 44.587 45.100 0.059 0.000 0.783 9 G HN 0.505 nan 8.290 nan 0.000 0.484 10 K N -1.016 119.586 120.400 0.337 0.000 2.356 10 K HA 0.181 4.500 4.320 -0.002 0.000 0.195 10 K C -0.403 176.330 176.600 0.222 0.000 1.037 10 K CA 0.634 57.033 56.287 0.186 0.000 1.014 10 K CB 0.401 32.925 32.500 0.040 0.000 0.815 10 K HN 0.430 nan 8.250 nan 0.000 0.507 11 D N 0.127 120.723 120.400 0.327 0.000 2.936 11 D HA 0.050 4.689 4.640 -0.002 0.000 0.238 11 D C 0.049 176.252 176.300 -0.162 0.000 1.248 11 D CA -0.662 53.404 54.000 0.110 0.000 0.903 11 D CB 1.343 42.160 40.800 0.029 0.000 1.544 11 D HN -0.048 nan 8.370 nan 0.000 0.543 12 K N 1.612 121.808 120.400 -0.340 0.000 2.400 12 K HA 0.156 4.475 4.320 -0.002 0.000 0.194 12 K C 0.600 176.942 176.600 -0.430 0.000 1.033 12 K CA -0.309 55.506 56.287 -0.787 0.000 1.021 12 K CB 0.230 32.427 32.500 -0.505 0.000 0.808 12 K HN 0.163 nan 8.250 nan 0.000 0.505 13 S N 1.017 116.578 115.700 -0.230 0.000 2.998 13 S HA 0.143 4.612 4.470 -0.002 0.000 0.348 13 S C 1.163 175.679 174.600 -0.141 0.000 1.210 13 S CA 0.929 59.044 58.200 -0.141 0.000 1.118 13 S CB -0.836 62.312 63.200 -0.086 0.000 0.832 13 S HN 0.802 nan 8.310 nan 0.000 0.516 14 G N 4.973 113.705 108.800 -0.113 0.000 2.179 14 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.260 14 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.260 14 G C 0.706 175.566 174.900 -0.068 0.000 0.977 14 G CA 0.262 45.321 45.100 -0.069 0.000 0.641 14 G HN 0.646 nan 8.290 nan 0.000 0.533 15 I N 0.788 121.261 120.570 -0.163 0.000 2.233 15 I HA -0.060 4.109 4.170 -0.002 0.000 0.243 15 I C 2.951 179.064 176.117 -0.007 0.000 1.093 15 I CA 1.467 62.686 61.300 -0.135 0.000 1.380 15 I CB -1.458 36.273 38.000 -0.449 0.000 1.067 15 I HN 0.168 nan 8.210 nan 0.000 0.413 16 V N 1.572 121.462 119.914 -0.040 0.000 2.332 16 V HA -0.280 3.839 4.120 -0.002 0.000 0.248 16 V C 2.841 178.967 176.094 0.053 0.000 1.055 16 V CA 1.919 64.234 62.300 0.025 0.000 1.038 16 V CB -1.180 30.647 31.823 0.006 0.000 0.651 16 V HN 0.456 nan 8.190 nan 0.000 0.450 17 A N 0.365 123.209 122.820 0.039 0.000 1.873 17 A HA -0.058 4.261 4.320 -0.002 0.000 0.215 17 A C 2.435 180.081 177.584 0.103 0.000 1.186 17 A CA 1.912 53.981 52.037 0.054 0.000 0.616 17 A CB -1.295 17.726 19.000 0.035 0.000 0.823 17 A HN 0.515 nan 8.150 nan 0.000 0.442 18 G N -0.458 108.436 108.800 0.157 0.000 2.480 18 G HA2 -0.165 3.794 3.960 -0.002 0.000 0.216 18 G HA3 -0.165 3.794 3.960 -0.002 0.000 0.216 18 G C 1.527 176.653 174.900 0.377 0.000 1.200 18 G CA 1.490 46.796 45.100 0.344 0.000 0.782 18 G HN 0.337 nan 8.290 nan 0.000 0.554 19 V N 1.778 121.897 119.914 0.342 0.000 2.379 19 V HA -0.166 3.953 4.120 -0.002 0.000 0.245 19 V C 3.261 179.446 176.094 0.152 0.000 1.044 19 V CA 2.315 64.801 62.300 0.311 0.000 1.036 19 V CB -0.413 31.589 31.823 0.298 0.000 0.664 19 V HN 0.619 nan 8.190 nan 0.000 0.453 20 S N 0.923 116.687 115.700 0.106 0.000 2.402 20 S HA -0.071 4.398 4.470 -0.002 0.000 0.229 20 S C 2.074 176.692 174.600 0.030 0.000 1.021 20 S CA 1.297 59.535 58.200 0.063 0.000 0.974 20 S CB -0.751 62.479 63.200 0.049 0.000 0.800 20 S HN 0.526 nan 8.310 nan 0.000 0.484 21 G N 2.011 110.822 108.800 0.019 0.000 2.402 21 G HA2 -0.187 3.772 3.960 -0.002 0.000 0.216 21 G HA3 -0.187 3.772 3.960 -0.002 0.000 0.216 21 G C 1.489 176.321 174.900 -0.114 0.000 1.162 21 G CA 1.034 46.119 45.100 -0.026 0.000 0.777 21 G HN 0.547 nan 8.290 nan 0.000 0.539 22 K N 0.675 120.932 120.400 -0.239 0.000 2.026 22 K HA 0.039 4.358 4.320 -0.002 0.000 0.208 22 K C 2.385 178.865 176.600 -0.199 0.000 1.048 22 K CA 0.975 56.994 56.287 -0.446 0.000 0.929 22 K CB -0.556 31.381 32.500 -0.939 0.000 0.713 22 K HN 0.379 nan 8.250 nan 0.000 0.439 23 I N 0.415 120.993 120.570 0.014 0.000 2.151 23 I HA -0.340 3.829 4.170 -0.002 0.000 0.243 23 I C 2.274 178.403 176.117 0.021 0.000 1.080 23 I CA 1.532 62.898 61.300 0.110 0.000 1.339 23 I CB -0.454 37.621 38.000 0.124 0.000 1.039 23 I HN 0.281 nan 8.210 nan 0.000 0.409 24 A N -0.041 122.774 122.820 -0.008 0.000 1.933 24 A HA -0.261 4.058 4.320 -0.002 0.000 0.218 24 A C 2.333 179.894 177.584 -0.037 0.000 1.175 24 A CA 1.792 53.820 52.037 -0.016 0.000 0.628 24 A CB -0.662 18.330 19.000 -0.013 0.000 0.814 24 A HN 0.528 nan 8.150 nan 0.000 0.444 25 E N -0.047 120.110 120.200 -0.073 0.000 2.160 25 E HA -0.163 4.186 4.350 -0.002 0.000 0.195 25 E C 1.382 177.937 176.600 -0.075 0.000 0.991 25 E CA 1.034 57.382 56.400 -0.086 0.000 0.810 25 E CB -0.170 29.445 29.700 -0.142 0.000 0.742 25 E HN 0.639 nan 8.360 nan 0.000 0.466 26 L N -0.205 120.967 121.223 -0.085 0.000 2.612 26 L HA 0.164 4.503 4.340 -0.002 0.000 0.230 26 L C 1.298 178.158 176.870 -0.017 0.000 1.140 26 L CA 0.361 55.167 54.840 -0.056 0.000 0.896 26 L CB 0.122 42.126 42.059 -0.092 0.000 1.065 26 L HN 0.342 nan 8.230 nan 0.000 0.447 27 G N 0.704 109.495 108.800 -0.015 0.000 2.179 27 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.257 27 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.257 27 G C 0.115 175.018 174.900 0.005 0.000 1.010 27 G CA 0.019 45.116 45.100 -0.005 0.000 0.736 27 G HN 0.271 nan 8.290 nan 0.000 0.513 28 L N 0.186 121.419 121.223 0.016 0.000 2.325 28 L HA 0.429 4.768 4.340 -0.002 0.000 0.279 28 L C 0.243 177.128 176.870 0.025 0.000 1.054 28 L CA -1.184 53.672 54.840 0.027 0.000 0.804 28 L CB 0.919 43.010 42.059 0.053 0.000 1.200 28 L HN 0.043 nan 8.230 nan 0.000 0.436 29 N N 2.890 121.604 118.700 0.023 0.000 2.518 29 N HA 0.363 5.102 4.740 -0.002 0.000 0.283 29 N C -0.472 175.051 175.510 0.022 0.000 1.119 29 N CA -0.265 52.797 53.050 0.020 0.000 0.983 29 N CB 1.988 40.486 38.487 0.017 0.000 1.139 29 N HN 0.448 nan 8.380 nan 0.000 0.465 30 I N 2.022 122.603 120.570 0.018 0.000 2.281 30 I HA 0.037 4.206 4.170 -0.002 0.000 0.293 30 I C 0.766 176.890 176.117 0.011 0.000 1.085 30 I CA -0.289 61.020 61.300 0.015 0.000 1.257 30 I CB 0.503 38.513 38.000 0.016 0.000 1.430 30 I HN 0.309 nan 8.210 nan 0.000 0.489 31 D N 3.498 123.904 120.400 0.010 0.000 2.194 31 D HA -0.018 4.621 4.640 -0.002 0.000 0.204 31 D C 0.378 176.679 176.300 0.001 0.000 0.964 31 D CA 1.366 55.370 54.000 0.007 0.000 0.846 31 D CB 0.329 41.134 40.800 0.008 0.000 0.962 31 D HN 0.478 nan 8.370 nan 0.000 0.490 32 D N -0.991 119.408 120.400 -0.002 0.000 2.648 32 D HA 0.445 5.084 4.640 -0.002 0.000 0.244 32 D C -1.533 174.763 176.300 -0.007 0.000 1.244 32 D CA -0.563 53.433 54.000 -0.006 0.000 0.772 32 D CB 2.161 42.952 40.800 -0.015 0.000 1.379 32 D HN -0.090 nan 8.370 nan 0.000 0.428 33 I N 0.794 121.362 120.570 -0.004 0.000 2.842 33 I HA 0.575 4.744 4.170 -0.002 0.000 0.297 33 I C -1.742 174.378 176.117 0.005 0.000 1.380 33 I CA -0.115 61.187 61.300 0.002 0.000 1.018 33 I CB 1.875 39.883 38.000 0.013 0.000 1.311 33 I HN 0.269 nan 8.210 nan 0.000 0.439 34 S N 4.057 119.763 115.700 0.010 0.000 2.550 34 S HA 0.744 5.213 4.470 -0.002 0.000 0.270 34 S C -1.853 172.769 174.600 0.036 0.000 1.145 34 S CA -0.446 57.762 58.200 0.015 0.000 0.852 34 S CB 1.960 65.160 63.200 -0.001 0.000 1.119 34 S HN 0.620 nan 8.310 nan 0.000 0.465 35 Q N 0.799 120.627 119.800 0.047 0.000 2.416 35 Q HA 0.742 5.081 4.340 -0.002 0.000 0.281 35 Q C -1.531 174.512 176.000 0.072 0.000 1.067 35 Q CA -0.711 55.142 55.803 0.083 0.000 0.809 35 Q CB 2.473 31.276 28.738 0.109 0.000 1.418 35 Q HN 0.645 nan 8.270 nan 0.000 0.411 36 T N -0.393 114.215 114.554 0.090 0.000 2.923 36 T HA 0.475 4.824 4.350 -0.002 0.000 0.311 36 T C -0.911 173.857 174.700 0.113 0.000 1.183 36 T CA -0.714 61.432 62.100 0.076 0.000 1.020 36 T CB 1.332 70.225 68.868 0.042 0.000 1.165 36 T HN 0.312 nan 8.240 nan 0.000 0.482 37 V N 2.948 122.925 119.914 0.105 0.000 2.530 37 V HA 0.523 4.642 4.120 -0.002 0.000 0.282 37 V C -0.465 175.683 176.094 0.090 0.000 1.048 37 V CA -0.399 61.971 62.300 0.117 0.000 0.997 37 V CB 0.984 32.861 31.823 0.089 0.000 0.987 37 V HN 0.690 nan 8.190 nan 0.000 0.477 38 L N 4.906 126.197 121.223 0.114 0.000 2.491 38 L HA 0.522 4.861 4.340 -0.002 0.000 0.267 38 L C -0.219 176.753 176.870 0.170 0.000 0.971 38 L CA 0.376 55.281 54.840 0.110 0.000 0.857 38 L CB 1.046 43.154 42.059 0.081 0.000 1.226 38 L HN 0.864 nan 8.230 nan 0.000 0.408 39 D N 1.971 122.437 120.400 0.110 0.000 3.845 39 D HA -0.340 4.299 4.640 -0.002 0.000 0.144 39 D C 0.673 176.965 176.300 -0.013 0.000 0.889 39 D CA 2.266 56.316 54.000 0.084 0.000 1.096 39 D CB -0.275 40.631 40.800 0.176 0.000 0.515 39 D HN 0.791 nan 8.370 nan 0.000 0.525 40 E N -0.428 119.647 120.200 -0.207 0.000 2.444 40 E HA 0.145 4.494 4.350 -0.002 0.000 0.191 40 E C -0.312 176.007 176.600 -0.468 0.000 1.041 40 E CA -0.156 56.016 56.400 -0.379 0.000 0.883 40 E CB 0.052 29.455 29.700 -0.496 0.000 1.024 40 E HN 0.428 nan 8.360 nan 0.000 0.470 41 Y N 0.737 121.055 120.300 0.030 0.000 2.509 41 Y HA 0.436 4.985 4.550 -0.002 0.000 0.341 41 Y C -0.355 175.582 175.900 0.063 0.000 1.038 41 Y CA -1.789 56.322 58.100 0.017 0.000 1.089 41 Y CB 1.131 39.552 38.460 -0.066 0.000 1.241 41 Y HN 0.093 nan 8.280 nan 0.000 0.468 42 F N 0.289 120.345 119.950 0.176 0.000 2.480 42 F HA 0.898 5.424 4.527 -0.002 0.000 0.329 42 F C -0.405 175.450 175.800 0.091 0.000 1.091 42 F CA -0.675 57.384 58.000 0.099 0.000 0.972 42 F CB 1.523 40.561 39.000 0.064 0.000 1.150 42 F HN 0.515 nan 8.300 nan 0.000 0.467 47 V N 2.677 122.573 119.914 -0.030 0.000 2.407 47 V HA 0.624 4.743 4.120 -0.002 0.000 0.278 47 V C 0.388 176.483 176.094 0.002 0.000 1.037 47 V CA -0.038 62.251 62.300 -0.019 0.000 0.900 47 V CB 1.123 32.930 31.823 -0.027 0.000 0.983 47 V HN 1.477 nan 8.190 nan 0.000 0.459 48 V N 2.529 122.455 119.914 0.020 0.000 3.074 48 V HA 1.072 5.191 4.120 -0.002 0.000 0.314 48 V C -0.293 175.831 176.094 0.050 0.000 1.117 48 V CA -0.443 61.875 62.300 0.029 0.000 1.014 48 V CB 2.118 33.956 31.823 0.025 0.000 1.057 48 V HN 0.962 nan 8.190 nan 0.000 0.438 49 S N 0.697 116.423 115.700 0.043 0.000 2.625 49 S HA 0.880 5.349 4.470 -0.002 0.000 0.271 49 S C -0.669 173.951 174.600 0.034 0.000 1.161 49 S CA -0.059 58.171 58.200 0.049 0.000 0.820 49 S CB 1.504 64.731 63.200 0.045 0.000 1.137 49 S HN 2.219 nan 8.310 nan 0.000 0.470 50 S N -0.683 115.037 115.700 0.034 0.000 2.550 50 S HA 0.476 4.945 4.470 -0.002 0.000 0.270 50 S C -1.017 173.598 174.600 0.026 0.000 1.145 50 S CA -0.573 57.640 58.200 0.022 0.000 0.852 50 S CB 1.601 64.807 63.200 0.010 0.000 1.119 50 S HN 0.653 nan 8.310 nan 0.000 0.465 51 D N 1.745 122.157 120.400 0.019 0.000 2.363 51 D HA 0.142 4.781 4.640 -0.002 0.000 0.226 51 D C -0.007 176.305 176.300 0.019 0.000 1.020 51 D CA 0.750 54.762 54.000 0.020 0.000 0.892 51 D CB 0.297 41.106 40.800 0.015 0.000 0.900 51 D HN 0.607 nan 8.370 nan 0.000 0.531 52 E N 0.667 120.877 120.200 0.016 0.000 2.227 52 E HA 0.297 4.646 4.350 -0.002 0.000 0.268 52 E C -0.145 176.465 176.600 0.018 0.000 0.907 52 E CA -0.799 55.609 56.400 0.013 0.000 0.786 52 E CB 2.166 31.869 29.700 0.004 0.000 1.191 52 E HN -0.133 nan 8.360 nan 0.000 0.411 53 K N 1.864 122.278 120.400 0.025 0.000 2.527 53 K HA -0.004 4.315 4.320 -0.002 0.000 0.278 53 K C 0.126 176.733 176.600 0.012 0.000 0.981 53 K CA 0.414 56.723 56.287 0.036 0.000 1.009 53 K CB 0.394 32.919 32.500 0.042 0.000 0.895 53 K HN 0.303 nan 8.250 nan 0.000 0.493 54 Q N 1.305 121.104 119.800 -0.001 0.000 2.458 54 Q HA 0.192 4.531 4.340 -0.002 0.000 0.282 54 Q C -1.222 174.752 176.000 -0.042 0.000 1.106 54 Q CA -0.742 55.015 55.803 -0.076 0.000 0.814 54 Q CB 1.879 30.470 28.738 -0.245 0.000 1.425 54 Q HN 0.506 nan 8.270 nan 0.000 0.437 55 D N 0.492 120.876 120.400 -0.026 0.000 2.454 55 D HA 0.233 4.872 4.640 -0.002 0.000 0.225 55 D C 0.051 176.391 176.300 0.065 0.000 1.081 55 D CA -0.355 53.689 54.000 0.074 0.000 0.864 55 D CB 0.041 40.903 40.800 0.104 0.000 1.040 55 D HN 0.296 nan 8.370 nan 0.000 0.517 56 F N 1.383 121.393 119.950 0.100 0.000 2.269 56 F HA -0.150 4.377 4.527 -0.001 0.000 0.301 56 F C 2.411 178.262 175.800 0.084 0.000 1.082 56 F CA 1.025 59.077 58.000 0.087 0.000 1.360 56 F CB -0.229 38.804 39.000 0.056 0.000 1.041 56 F HN 0.341 nan 8.300 nan 0.000 0.512 57 T N -0.883 113.820 114.554 0.248 0.000 2.684 57 T HA -0.297 4.052 4.350 -0.002 0.000 0.267 57 T C 1.647 176.447 174.700 0.167 0.000 1.036 57 T CA 1.822 64.028 62.100 0.177 0.000 1.148 57 T CB -0.750 68.204 68.868 0.144 0.000 0.863 57 T HN 0.362 nan 8.240 nan 0.000 0.436 58 Y N 1.958 122.289 120.300 0.052 0.000 2.133 58 Y HA -0.013 4.537 4.550 -0.001 0.000 0.287 58 Y C 2.043 177.955 175.900 0.021 0.000 1.134 58 Y CA 0.902 59.013 58.100 0.019 0.000 1.133 58 Y CB -0.746 37.706 38.460 -0.013 0.000 0.987 58 Y HN 0.107 nan 8.280 nan 0.000 0.502 59 L N 0.017 121.123 121.223 -0.196 0.000 2.012 59 L HA -0.275 4.064 4.340 -0.002 0.000 0.210 59 L C 2.680 179.561 176.870 0.017 0.000 1.073 59 L CA 1.803 56.515 54.840 -0.214 0.000 0.748 59 L CB -0.596 41.422 42.059 -0.068 0.000 0.891 59 L HN 0.177 nan 8.230 nan 0.000 0.431 60 R N 0.022 120.587 120.500 0.108 0.000 2.083 60 R HA -0.173 4.166 4.340 -0.002 0.000 0.237 60 R C 2.068 178.420 176.300 0.086 0.000 1.137 60 R CA 1.935 58.124 56.100 0.149 0.000 0.951 60 R CB -0.570 29.814 30.300 0.141 0.000 0.851 60 R HN 0.533 nan 8.270 nan 0.000 0.434 61 N N 0.012 118.719 118.700 0.012 0.000 2.120 61 N HA -0.191 4.548 4.740 -0.002 0.000 0.188 61 N C 1.771 177.241 175.510 -0.066 0.000 1.024 61 N CA 0.840 53.887 53.050 -0.005 0.000 0.852 61 N CB 0.008 38.503 38.487 0.013 0.000 1.003 61 N HN 0.160 nan 8.380 nan 0.000 0.424 62 E N 0.724 120.771 120.200 -0.255 0.000 2.047 62 E HA -0.103 4.246 4.350 -0.002 0.000 0.191 62 E C 1.386 177.853 176.600 -0.221 0.000 0.987 62 E CA 1.236 57.418 56.400 -0.364 0.000 0.799 62 E CB -0.171 29.035 29.700 -0.822 0.000 0.752 62 E HN 0.248 nan 8.360 nan 0.000 0.449 63 F N 0.593 120.501 119.950 -0.070 0.000 2.234 63 F HA -0.018 4.508 4.527 -0.001 0.000 0.299 63 F C 2.311 178.172 175.800 0.101 0.000 1.087 63 F CA 1.361 59.392 58.000 0.051 0.000 1.340 63 F CB -0.322 38.697 39.000 0.032 0.000 1.031 63 F HN 0.131 nan 8.300 nan 0.000 0.500 64 E N 0.566 120.893 120.200 0.213 0.000 2.047 64 E HA -0.135 4.214 4.350 -0.002 0.000 0.191 64 E C 2.249 178.913 176.600 0.106 0.000 0.987 64 E CA 1.410 57.894 56.400 0.141 0.000 0.799 64 E CB -0.457 29.298 29.700 0.092 0.000 0.752 64 E HN 0.179 nan 8.360 nan 0.000 0.449 65 A N 0.112 122.981 122.820 0.082 0.000 1.908 65 A HA -0.157 4.162 4.320 -0.002 0.000 0.218 65 A C 2.237 179.870 177.584 0.083 0.000 1.181 65 A CA 1.574 53.649 52.037 0.064 0.000 0.627 65 A CB -1.090 17.938 19.000 0.046 0.000 0.818 65 A HN 0.487 nan 8.150 nan 0.000 0.445 66 F N 1.249 121.192 119.950 -0.012 0.000 2.134 66 F HA -0.048 4.479 4.527 -0.001 0.000 0.299 66 F C 2.328 178.161 175.800 0.054 0.000 1.097 66 F CA 1.427 59.427 58.000 0.000 0.000 1.264 66 F CB -0.830 38.145 39.000 -0.042 0.000 1.001 66 F HN 0.203 nan 8.300 nan 0.000 0.479 67 G N -0.364 108.456 108.800 0.034 0.000 2.476 67 G HA2 -0.323 3.636 3.960 -0.002 0.000 0.218 67 G HA3 -0.323 3.636 3.960 -0.002 0.000 0.218 67 G C 1.497 176.344 174.900 -0.088 0.000 1.164 67 G CA 1.017 46.107 45.100 -0.018 0.000 0.768 67 G HN 0.489 nan 8.290 nan 0.000 0.560 68 Q N -0.090 119.679 119.800 -0.052 0.000 2.096 68 Q HA -0.127 4.212 4.340 -0.002 0.000 0.204 68 Q C 2.913 178.859 176.000 -0.090 0.000 0.982 68 Q CA 1.889 57.666 55.803 -0.045 0.000 0.850 68 Q CB -0.497 28.232 28.738 -0.014 0.000 0.901 68 Q HN 0.672 nan 8.270 nan 0.000 0.422 69 T N -1.142 113.316 114.554 -0.160 0.000 2.849 69 T HA -0.110 4.239 4.350 -0.002 0.000 0.270 69 T C 1.493 176.068 174.700 -0.209 0.000 1.066 69 T CA 0.953 62.941 62.100 -0.186 0.000 1.130 69 T CB -0.081 68.647 68.868 -0.233 0.000 0.864 69 T HN 0.206 nan 8.240 nan 0.000 0.481 70 L N 0.145 121.214 121.223 -0.257 0.000 2.693 70 L HA 0.418 4.757 4.340 -0.002 0.000 0.235 70 L C 0.214 177.049 176.870 -0.058 0.000 1.127 70 L CA -0.300 54.434 54.840 -0.176 0.000 0.914 70 L CB -0.539 41.380 42.059 -0.233 0.000 1.193 70 L HN 0.252 nan 8.230 nan 0.000 0.502 71 N N -0.044 118.632 118.700 -0.039 0.000 2.754 71 N HA -0.153 4.586 4.740 -0.002 0.000 0.248 71 N C -0.482 175.072 175.510 0.074 0.000 1.093 71 N CA 0.670 53.730 53.050 0.017 0.000 0.699 71 N CB -0.978 37.523 38.487 0.023 0.000 1.016 71 N HN 0.300 nan 8.380 nan 0.000 0.552 72 V N -3.698 116.259 119.914 0.071 0.000 3.040 72 V HA 0.662 4.781 4.120 -0.002 0.000 0.312 72 V C -0.313 175.820 176.094 0.065 0.000 1.115 72 V CA -1.081 61.288 62.300 0.116 0.000 0.998 72 V CB 2.459 34.427 31.823 0.241 0.000 1.042 72 V HN -0.103 nan 8.190 nan 0.000 0.433 73 K N 2.953 123.373 120.400 0.033 0.000 2.240 73 K HA 0.631 4.950 4.320 -0.002 0.000 0.271 73 K C -1.041 175.577 176.600 0.031 0.000 1.018 73 K CA -0.167 56.133 56.287 0.022 0.000 0.874 73 K CB 1.699 34.190 32.500 -0.015 0.000 1.098 73 K HN 0.730 nan 8.250 nan 0.000 0.458 74 I N 2.317 122.932 120.570 0.074 0.000 2.378 74 I HA 0.241 4.410 4.170 -0.002 0.000 0.291 74 I C 0.181 176.330 176.117 0.054 0.000 0.992 74 I CA -0.603 60.743 61.300 0.078 0.000 1.154 74 I CB 1.490 39.603 38.000 0.189 0.000 1.315 74 I HN 0.472 nan 8.210 nan 0.000 0.448 75 N N 6.403 125.103 118.700 0.000 0.000 2.370 75 N HA 0.664 5.403 4.740 -0.002 0.000 0.303 75 N C -1.497 173.991 175.510 -0.036 0.000 1.103 75 N CA -0.679 52.377 53.050 0.009 0.000 0.848 75 N CB 2.414 40.908 38.487 0.011 0.000 1.235 75 N HN 0.555 nan 8.380 nan 0.000 0.496 76 I N 1.551 122.131 120.570 0.017 0.000 2.533 76 I HA 0.281 4.450 4.170 -0.002 0.000 0.290 76 I C -1.439 174.760 176.117 0.137 0.000 1.056 76 I CA -0.425 60.897 61.300 0.036 0.000 1.057 76 I CB 1.615 39.618 38.000 0.005 0.000 1.240 76 I HN 0.560 nan 8.210 nan 0.000 0.423 77 Q N 4.879 124.769 119.800 0.151 0.000 2.337 77 Q HA 0.353 4.692 4.340 -0.002 0.000 0.270 77 Q C -0.678 175.347 176.000 0.043 0.000 1.043 77 Q CA -0.658 55.179 55.803 0.057 0.000 0.794 77 Q CB 2.308 31.113 28.738 0.112 0.000 1.281 77 Q HN 0.705 nan 8.270 nan 0.000 0.446 78 S N 1.056 116.523 115.700 -0.389 0.000 2.568 78 S HA 0.146 4.615 4.470 -0.002 0.000 0.282 78 S C 1.124 175.671 174.600 -0.087 0.000 1.338 78 S CA 0.456 58.367 58.200 -0.481 0.000 1.045 78 S CB 0.830 63.422 63.200 -1.013 0.000 0.873 78 S HN 0.765 nan 8.310 nan 0.000 0.516 79 A N 4.533 127.406 122.820 0.088 0.000 2.070 79 A HA 0.089 4.408 4.320 -0.002 0.000 0.220 79 A C 2.379 180.014 177.584 0.085 0.000 1.159 79 A CA 1.813 53.973 52.037 0.206 0.000 0.656 79 A CB -1.355 17.738 19.000 0.154 0.000 0.800 79 A HN 1.267 nan 8.150 nan 0.000 0.453 80 A N 0.811 123.596 122.820 -0.059 0.000 1.940 80 A HA -0.157 4.162 4.320 -0.002 0.000 0.219 80 A C 2.113 179.597 177.584 -0.168 0.000 1.176 80 A CA 1.612 53.590 52.037 -0.099 0.000 0.631 80 A CB -0.803 18.117 19.000 -0.132 0.000 0.814 80 A HN 1.115 nan 8.150 nan 0.000 0.446 81 I N -4.627 115.741 120.570 -0.337 0.000 2.546 81 I HA -0.052 4.117 4.170 -0.002 0.000 0.255 81 I C 1.412 177.214 176.117 -0.525 0.000 1.163 81 I CA 1.223 62.230 61.300 -0.488 0.000 1.457 81 I CB -0.327 37.291 38.000 -0.638 0.000 1.092 81 I HN 0.111 nan 8.210 nan 0.000 0.434 82 F N 2.652 122.569 119.950 -0.056 0.000 2.773 82 F HA 0.209 4.735 4.527 -0.002 0.000 0.304 82 F C 1.631 177.412 175.800 -0.032 0.000 1.129 82 F CA -0.364 57.612 58.000 -0.040 0.000 1.378 82 F CB -0.870 38.108 39.000 -0.035 0.000 1.095 82 F HN 0.244 nan 8.300 nan 0.000 0.565 83 E N 0.000 120.229 120.200 0.049 0.000 2.725 83 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 83 E CA 0.000 56.416 56.400 0.026 0.000 0.976 83 E CB 0.000 29.692 29.700 -0.013 0.000 0.812 83 E HN 0.000 nan 8.360 nan 0.000 0.440