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 1jsu_1_C DATA FIRST_RESID 25 DATA SEQUENCE KPSACRNLFG PVDHEELTRD LEKHCRDMEE ASQRKWNFDF QNHKPLEGKY DATA SEQUENCE EWQEVEKGSL PEFYYRPPR 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 25 K HA 0.000 nan 4.320 nan 0.000 0.000 25 K C 0.000 176.596 176.600 -0.007 0.000 0.000 25 K CA 0.000 56.282 56.287 -0.008 0.000 0.000 25 K CB 0.000 32.495 32.500 -0.007 0.000 0.000 26 P HA 0.291 nan 4.420 nan 0.000 0.286 26 P C 1.037 178.331 177.300 -0.010 0.000 1.293 26 P CA -0.220 62.875 63.100 -0.008 0.000 0.770 26 P CB 0.653 32.349 31.700 -0.007 0.000 1.206 27 S N -1.138 114.556 115.700 -0.011 0.000 2.423 27 S HA -0.114 4.356 4.470 -0.000 0.000 0.231 27 S C 1.764 176.354 174.600 -0.016 0.000 1.014 27 S CA 0.731 58.923 58.200 -0.014 0.000 0.965 27 S CB -1.163 62.029 63.200 -0.012 0.000 0.785 27 S HN 0.510 nan 8.310 nan 0.000 0.495 28 A N 0.237 123.049 122.820 -0.013 0.000 2.066 28 A HA 0.121 4.441 4.320 -0.000 0.000 0.218 28 A C 1.439 179.014 177.584 -0.016 0.000 1.157 28 A CA 0.627 52.656 52.037 -0.014 0.000 0.670 28 A CB -1.098 17.897 19.000 -0.009 0.000 0.804 28 A HN 0.665 nan 8.150 nan 0.000 0.453 29 C N 2.107 121.399 119.300 -0.015 0.000 2.428 29 C HA 0.593 5.053 4.460 -0.000 0.000 0.362 29 C C 0.464 175.441 174.990 -0.022 0.000 1.114 29 C CA -0.483 58.526 59.018 -0.015 0.000 1.473 29 C CB -2.430 25.304 27.740 -0.011 0.000 2.003 29 C HN 0.486 nan 8.230 nan 0.000 0.526 30 R N 4.074 124.556 120.500 -0.030 0.000 2.668 30 R HA 0.386 4.726 4.340 -0.000 0.000 0.272 30 R C -0.875 175.391 176.300 -0.056 0.000 1.019 30 R CA -0.547 55.525 56.100 -0.046 0.000 0.894 30 R CB 1.077 31.340 30.300 -0.062 0.000 1.228 30 R HN 0.715 nan 8.270 nan 0.000 0.460 31 N N 2.657 121.317 118.700 -0.067 0.000 2.509 31 N HA 0.243 4.983 4.740 -0.000 0.000 0.287 31 N C -0.136 175.276 175.510 -0.164 0.000 1.121 31 N CA -0.174 52.830 53.050 -0.078 0.000 0.977 31 N CB 1.228 39.683 38.487 -0.053 0.000 1.167 31 N HN 0.549 nan 8.380 nan 0.000 0.476 32 L N 1.501 122.575 121.223 -0.248 0.000 2.433 32 L HA 0.259 4.599 4.340 -0.000 0.000 0.200 32 L C 0.216 176.568 176.870 -0.863 0.000 1.059 32 L CA 0.372 54.856 54.840 -0.593 0.000 0.835 32 L CB 0.065 41.687 42.059 -0.730 0.000 1.076 32 L HN 0.438 nan 8.230 nan 0.000 0.481 33 F N 0.871 120.820 119.950 -0.001 0.000 2.879 33 F HA 0.585 5.112 4.527 0.000 0.000 0.354 33 F C 0.891 176.686 175.800 -0.010 0.000 1.291 33 F CA -0.587 57.411 58.000 -0.004 0.000 1.238 33 F CB 0.258 39.257 39.000 -0.002 0.000 1.005 33 F HN 0.088 nan 8.300 nan 0.000 0.508 34 G N 1.529 110.359 108.800 0.050 0.000 2.756 34 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.678 34 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.678 34 G C -2.775 172.131 174.900 0.010 0.000 1.349 34 G CA -1.355 43.764 45.100 0.031 0.000 0.847 34 G HN 0.124 nan 8.290 nan 0.000 0.548 35 P HA 0.520 nan 4.420 nan 0.000 0.272 35 P C -0.464 176.785 177.300 -0.085 0.000 1.223 35 P CA -0.285 62.782 63.100 -0.055 0.000 0.784 35 P CB 1.669 33.338 31.700 -0.052 0.000 0.923 36 V N 1.554 121.356 119.914 -0.187 0.000 2.715 36 V HA 0.186 4.306 4.120 -0.000 0.000 0.310 36 V C -0.151 175.749 176.094 -0.325 0.000 1.054 36 V CA -0.645 61.526 62.300 -0.214 0.000 0.928 36 V CB 1.752 33.473 31.823 -0.169 0.000 1.007 36 V HN 0.566 nan 8.190 nan 0.000 0.437 37 D N 3.536 123.834 120.400 -0.170 0.000 2.435 37 D HA 0.093 4.733 4.640 -0.000 0.000 0.230 37 D C 1.159 177.419 176.300 -0.066 0.000 1.215 37 D CA 0.113 54.047 54.000 -0.110 0.000 0.947 37 D CB 0.302 41.074 40.800 -0.047 0.000 1.048 37 D HN 0.590 nan 8.370 nan 0.000 0.512 38 H N 2.422 121.492 119.070 0.000 0.000 2.390 38 H HA -0.123 4.432 4.556 -0.000 0.000 0.298 38 H C 1.441 176.765 175.328 -0.008 0.000 1.106 38 H CA 1.043 57.090 56.048 -0.003 0.000 1.297 38 H CB 0.477 30.238 29.762 -0.001 0.000 1.375 38 H HN 0.533 nan 8.280 nan 0.000 0.509 39 E N 0.921 121.188 120.200 0.111 0.000 2.031 39 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 39 E C 2.138 178.756 176.600 0.029 0.000 0.994 39 E CA 0.812 57.245 56.400 0.055 0.000 0.800 39 E CB -0.219 29.503 29.700 0.036 0.000 0.752 39 E HN 0.648 nan 8.360 nan 0.000 0.447 40 E N 0.548 120.758 120.200 0.017 0.000 2.152 40 E HA -0.121 4.229 4.350 -0.000 0.000 0.192 40 E C 2.116 178.710 176.600 -0.009 0.000 0.983 40 E CA 0.252 56.650 56.400 -0.002 0.000 0.818 40 E CB -0.084 29.612 29.700 -0.008 0.000 0.758 40 E HN 0.016 nan 8.360 nan 0.000 0.467 41 L N 1.076 122.307 121.223 0.013 0.000 1.994 41 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 41 L C 2.175 179.045 176.870 0.001 0.000 1.071 41 L CA 2.008 56.858 54.840 0.016 0.000 0.745 41 L CB -0.884 41.216 42.059 0.070 0.000 0.892 41 L HN -0.002 nan 8.230 nan 0.000 0.431 42 T N -0.671 113.896 114.554 0.022 0.000 2.746 42 T HA -0.175 4.175 4.350 -0.000 0.000 0.267 42 T C 2.019 176.702 174.700 -0.028 0.000 1.039 42 T CA 1.456 63.556 62.100 0.000 0.000 1.142 42 T CB -0.174 68.699 68.868 0.007 0.000 0.866 42 T HN 0.162 nan 8.240 nan 0.000 0.444 43 R N 1.108 121.589 120.500 -0.030 0.000 2.092 43 R HA 0.001 4.341 4.340 -0.000 0.000 0.231 43 R C 2.155 178.397 176.300 -0.097 0.000 1.119 43 R CA 1.288 57.360 56.100 -0.046 0.000 0.970 43 R CB -0.867 29.416 30.300 -0.030 0.000 0.864 43 R HN 0.502 nan 8.270 nan 0.000 0.440 44 D N -0.345 119.971 120.400 -0.139 0.000 2.117 44 D HA -0.096 4.543 4.640 -0.000 0.000 0.198 44 D C 1.659 177.671 176.300 -0.481 0.000 0.982 44 D CA 0.974 54.792 54.000 -0.303 0.000 0.828 44 D CB 0.067 40.714 40.800 -0.254 0.000 0.967 44 D HN 0.154 nan 8.370 nan 0.000 0.464 45 L N 0.187 121.263 121.223 -0.246 0.000 2.056 45 L HA -0.085 4.255 4.340 -0.000 0.000 0.207 45 L C 2.517 179.346 176.870 -0.069 0.000 1.078 45 L CA 1.127 55.885 54.840 -0.136 0.000 0.749 45 L CB -0.491 41.545 42.059 -0.038 0.000 0.901 45 L HN 0.126 nan 8.230 nan 0.000 0.433 46 E N 0.242 120.406 120.200 -0.060 0.000 2.049 46 E HA -0.307 4.043 4.350 -0.000 0.000 0.198 46 E C 2.055 178.650 176.600 -0.008 0.000 1.007 46 E CA 1.627 58.014 56.400 -0.022 0.000 0.809 46 E CB -0.078 29.609 29.700 -0.022 0.000 0.749 46 E HN 0.219 nan 8.360 nan 0.000 0.450 47 K N 1.057 121.433 120.400 -0.040 0.000 1.991 47 K HA -0.210 4.110 4.320 -0.000 0.000 0.212 47 K C 1.737 178.403 176.600 0.110 0.000 1.049 47 K CA 2.050 58.344 56.287 0.013 0.000 0.932 47 K CB -0.751 31.742 32.500 -0.013 0.000 0.717 47 K HN 0.351 nan 8.250 nan 0.000 0.441 48 H N -1.063 118.015 119.070 0.013 0.000 2.390 48 H HA -0.142 4.414 4.556 -0.000 0.000 0.298 48 H C 2.045 177.381 175.328 0.013 0.000 1.106 48 H CA 1.085 57.140 56.048 0.012 0.000 1.297 48 H CB -0.187 29.582 29.762 0.012 0.000 1.375 48 H HN 0.292 nan 8.280 nan 0.000 0.509 49 C N 0.571 119.954 119.300 0.138 0.000 2.437 49 C HA -0.024 4.436 4.460 -0.000 0.000 0.283 49 C C 1.496 176.523 174.990 0.060 0.000 1.424 49 C CA 0.155 59.220 59.018 0.079 0.000 1.782 49 C CB -0.882 26.890 27.740 0.052 0.000 1.833 49 C HN 0.383 nan 8.230 nan 0.000 0.532 50 R N 1.396 121.934 120.500 0.064 0.000 4.556 50 R HA 0.038 4.378 4.340 -0.000 0.000 0.197 50 R C 0.784 177.115 176.300 0.053 0.000 1.791 50 R CA 0.131 56.263 56.100 0.053 0.000 1.526 50 R CB -0.348 29.980 30.300 0.047 0.000 1.410 50 R HN 0.608 nan 8.270 nan 0.000 0.826 51 D N 0.070 120.499 120.400 0.047 0.000 2.753 51 D HA -0.022 4.618 4.640 -0.000 0.000 0.291 51 D C 0.187 176.510 176.300 0.039 0.000 1.075 51 D CA -0.036 53.988 54.000 0.040 0.000 0.946 51 D CB 0.518 41.336 40.800 0.031 0.000 1.376 51 D HN 0.120 nan 8.370 nan 0.000 0.482 52 M N 2.239 121.858 119.600 0.033 0.000 3.102 52 M HA 0.093 4.573 4.480 -0.000 0.000 0.269 52 M C -0.361 175.967 176.300 0.047 0.000 1.551 52 M CA 0.678 55.993 55.300 0.024 0.000 1.629 52 M CB -0.220 32.380 32.600 0.001 0.000 1.324 52 M HN 0.017 nan 8.290 nan 0.000 0.509 53 E N 0.303 120.547 120.200 0.072 0.000 3.269 53 E HA 0.061 4.411 4.350 -0.000 0.000 0.272 53 E C 0.862 177.547 176.600 0.141 0.000 1.191 53 E CA 0.264 56.739 56.400 0.126 0.000 1.940 53 E CB -0.366 29.397 29.700 0.106 0.000 2.232 53 E HN 0.605 nan 8.360 nan 0.000 0.979 54 E N 1.192 121.452 120.200 0.100 0.000 2.359 54 E HA -0.407 3.943 4.350 -0.000 0.000 0.220 54 E C 1.626 178.290 176.600 0.106 0.000 0.833 54 E CA 2.060 58.514 56.400 0.089 0.000 0.939 54 E CB -0.321 29.415 29.700 0.061 0.000 0.992 54 E HN 0.256 nan 8.360 nan 0.000 0.538 55 A N -0.437 122.434 122.820 0.086 0.000 2.015 55 A HA -0.093 4.227 4.320 -0.000 0.000 0.219 55 A C 2.285 179.939 177.584 0.117 0.000 1.163 55 A CA 1.801 53.886 52.037 0.080 0.000 0.646 55 A CB -0.289 18.739 19.000 0.046 0.000 0.806 55 A HN 0.342 nan 8.150 nan 0.000 0.448 56 S N -0.648 115.154 115.700 0.170 0.000 2.368 56 S HA -0.189 4.281 4.470 -0.000 0.000 0.224 56 S C 2.095 177.044 174.600 0.583 0.000 1.029 56 S CA 1.322 59.707 58.200 0.308 0.000 0.988 56 S CB -0.292 63.005 63.200 0.163 0.000 0.838 56 S HN 0.774 nan 8.310 nan 0.000 0.462 57 Q N 1.270 121.392 119.800 0.536 0.000 2.170 57 Q HA -0.146 4.194 4.340 -0.000 0.000 0.203 57 Q C 2.294 178.497 176.000 0.338 0.000 0.976 57 Q CA 1.137 57.261 55.803 0.535 0.000 0.858 57 Q CB -0.068 28.876 28.738 0.343 0.000 0.907 57 Q HN 0.436 nan 8.270 nan 0.000 0.433 58 R N 0.544 121.183 120.500 0.232 0.000 2.062 58 R HA -0.151 4.189 4.340 -0.000 0.000 0.231 58 R C 2.363 178.733 176.300 0.117 0.000 1.136 58 R CA 1.718 57.904 56.100 0.143 0.000 0.948 58 R CB -0.214 30.139 30.300 0.089 0.000 0.845 58 R HN 0.112 nan 8.270 nan 0.000 0.430 59 K N -0.278 120.133 120.400 0.019 0.000 2.057 59 K HA -0.164 4.156 4.320 -0.000 0.000 0.207 59 K C 1.277 177.771 176.600 -0.177 0.000 1.049 59 K CA 1.802 57.965 56.287 -0.207 0.000 0.931 59 K CB -0.145 32.013 32.500 -0.570 0.000 0.714 59 K HN 0.327 nan 8.250 nan 0.000 0.440 60 W N 2.293 123.749 121.300 0.259 0.000 3.278 60 W HA 0.142 4.802 4.660 -0.000 0.000 0.308 60 W C -0.193 176.611 176.519 0.476 0.000 1.253 60 W CA -0.041 57.413 57.345 0.182 0.000 1.759 60 W CB -0.306 29.332 29.460 0.297 0.000 1.093 60 W HN 0.251 nan 8.180 nan 0.000 0.648 61 N N 0.501 119.517 118.700 0.527 0.000 2.707 61 N HA -0.316 4.424 4.740 -0.000 0.000 0.253 61 N C -0.928 174.796 175.510 0.357 0.000 0.998 61 N CA 0.798 54.092 53.050 0.408 0.000 0.751 61 N CB -1.956 36.758 38.487 0.378 0.000 0.920 61 N HN 0.299 nan 8.380 nan 0.000 0.539 62 F N 0.793 120.724 119.950 -0.032 0.000 2.569 62 F HA 0.335 4.862 4.527 -0.000 0.000 0.312 62 F C -0.680 174.751 175.800 -0.615 0.000 1.109 62 F CA -1.142 56.510 58.000 -0.581 0.000 0.919 62 F CB 1.637 39.926 39.000 -1.185 0.000 1.211 62 F HN -0.004 nan 8.300 nan 0.000 0.446 63 D N 5.439 125.360 120.400 -0.799 0.000 2.468 63 D HA 0.114 4.754 4.640 -0.000 0.000 0.218 63 D C 0.733 176.823 176.300 -0.351 0.000 1.155 63 D CA -0.031 53.720 54.000 -0.415 0.000 0.924 63 D CB -0.003 40.581 40.800 -0.360 0.000 1.029 63 D HN 0.434 nan 8.370 nan 0.000 0.515 64 F N 1.636 121.682 119.950 0.160 0.000 2.269 64 F HA -0.178 4.349 4.527 -0.000 0.000 0.301 64 F C 2.315 178.187 175.800 0.120 0.000 1.082 64 F CA 0.811 58.956 58.000 0.240 0.000 1.360 64 F CB -0.200 38.910 39.000 0.183 0.000 1.041 64 F HN 0.359 nan 8.300 nan 0.000 0.512 65 Q N 0.465 120.382 119.800 0.194 0.000 1.993 65 Q HA -0.186 4.154 4.340 -0.000 0.000 0.202 65 Q C 1.405 177.442 176.000 0.062 0.000 0.984 65 Q CA 2.008 57.877 55.803 0.111 0.000 0.837 65 Q CB -0.496 28.283 28.738 0.068 0.000 0.902 65 Q HN 0.428 nan 8.270 nan 0.000 0.423 66 N N -0.639 118.057 118.700 -0.006 0.000 2.336 66 N HA -0.008 4.731 4.740 -0.000 0.000 0.189 66 N C -0.785 174.707 175.510 -0.031 0.000 1.113 66 N CA 0.167 53.195 53.050 -0.036 0.000 0.858 66 N CB 0.278 38.713 38.487 -0.088 0.000 0.970 66 N HN 0.241 nan 8.380 nan 0.000 0.471 67 H N 0.267 119.226 119.070 -0.185 0.000 2.677 67 H HA -0.181 4.375 4.556 -0.000 0.000 0.321 67 H C -1.090 173.914 175.328 -0.541 0.000 1.171 67 H CA 0.550 56.482 56.048 -0.194 0.000 1.139 67 H CB -1.397 28.369 29.762 0.005 0.000 1.515 67 H HN 0.160 nan 8.280 nan 0.000 0.423 68 K N 1.714 121.496 120.400 -1.029 0.000 2.545 68 K HA 0.291 4.610 4.320 -0.000 0.000 0.252 68 K C -2.611 173.219 176.600 -1.284 0.000 0.948 68 K CA -1.712 54.019 56.287 -0.927 0.000 0.827 68 K CB 2.457 34.674 32.500 -0.471 0.000 1.128 68 K HN 0.115 nan 8.250 nan 0.000 0.429 69 P HA 0.119 nan 4.420 nan 0.000 0.271 69 P C -0.615 176.476 177.300 -0.348 0.000 1.244 69 P CA -0.214 62.425 63.100 -0.768 0.000 0.793 69 P CB 0.675 32.229 31.700 -0.243 0.000 0.984 70 L N -3.832 117.335 121.223 -0.093 0.000 2.925 70 L HA 0.551 4.891 4.340 -0.000 0.000 0.280 70 L C 1.048 177.975 176.870 0.096 0.000 0.981 70 L CA -0.995 53.832 54.840 -0.021 0.000 1.040 70 L CB -0.851 41.156 42.059 -0.087 0.000 1.614 70 L HN 0.399 nan 8.230 nan 0.000 0.353 71 E N 0.931 121.171 120.200 0.067 0.000 3.548 71 E HA 0.100 4.450 4.350 -0.000 0.000 0.475 71 E C 0.236 176.900 176.600 0.106 0.000 1.657 71 E CA 2.871 59.322 56.400 0.085 0.000 1.249 71 E CB -1.603 28.158 29.700 0.102 0.000 1.236 71 E HN 2.242 nan 8.360 nan 0.000 0.402 72 G N -0.985 107.902 108.800 0.145 0.000 2.368 72 G HA2 0.471 4.431 3.960 -0.000 0.000 0.303 72 G HA3 0.471 4.431 3.960 -0.000 0.000 0.303 72 G C -0.274 174.688 174.900 0.103 0.000 1.590 72 G CA 0.600 45.776 45.100 0.126 0.000 0.938 72 G HN 1.054 nan 8.290 nan 0.000 0.675 73 K N -1.707 118.723 120.400 0.050 0.000 3.006 73 K HA -0.128 4.192 4.320 -0.000 0.000 0.360 73 K C -1.031 175.432 176.600 -0.228 0.000 0.612 73 K CA -0.023 56.217 56.287 -0.078 0.000 1.511 73 K CB -0.860 31.597 32.500 -0.071 0.000 0.977 73 K HN 0.803 nan 8.250 nan 0.000 0.599 74 Y N 3.123 123.421 120.300 -0.003 0.000 2.356 74 Y HA 0.363 4.913 4.550 -0.000 0.000 0.334 74 Y C -0.556 175.220 175.900 -0.207 0.000 0.958 74 Y CA -0.634 57.370 58.100 -0.159 0.000 1.196 74 Y CB 1.804 40.158 38.460 -0.176 0.000 1.137 74 Y HN 0.082 nan 8.280 nan 0.000 0.485 75 E N 4.283 124.426 120.200 -0.095 0.000 1.852 75 E HA -0.005 4.344 4.350 -0.000 0.000 0.276 75 E C -1.062 175.514 176.600 -0.040 0.000 1.163 75 E CA -0.323 56.061 56.400 -0.027 0.000 1.117 75 E CB 0.152 29.835 29.700 -0.028 0.000 1.124 75 E HN 0.530 nan 8.360 nan 0.000 0.458 76 W N 2.903 124.285 121.300 0.138 0.000 2.322 76 W HA -0.030 4.630 4.660 -0.000 0.000 0.328 76 W C 0.758 177.316 176.519 0.065 0.000 1.395 76 W CA -0.011 57.402 57.345 0.114 0.000 1.267 76 W CB 0.320 29.879 29.460 0.165 0.000 1.259 76 W HN 0.349 nan 8.180 nan 0.000 0.560 77 Q N 1.729 121.699 119.800 0.284 0.000 2.289 77 Q HA 0.385 4.725 4.340 -0.000 0.000 0.270 77 Q C -1.071 175.025 176.000 0.159 0.000 1.038 77 Q CA -1.058 54.846 55.803 0.167 0.000 0.812 77 Q CB 1.970 30.759 28.738 0.085 0.000 1.300 77 Q HN 0.434 nan 8.270 nan 0.000 0.427 78 E N 2.182 122.453 120.200 0.119 0.000 2.152 78 E HA 0.268 4.618 4.350 -0.000 0.000 0.285 78 E C -0.192 176.442 176.600 0.057 0.000 1.043 78 E CA -0.419 56.035 56.400 0.091 0.000 0.839 78 E CB 1.555 31.295 29.700 0.065 0.000 1.069 78 E HN 0.524 nan 8.360 nan 0.000 0.399 79 V N 1.016 120.959 119.914 0.049 0.000 2.612 79 V HA 0.365 4.485 4.120 -0.000 0.000 0.301 79 V C -0.008 176.090 176.094 0.007 0.000 1.046 79 V CA -1.031 61.285 62.300 0.027 0.000 0.946 79 V CB 1.533 33.372 31.823 0.026 0.000 1.003 79 V HN 0.616 nan 8.190 nan 0.000 0.459 80 E N 2.662 122.858 120.200 -0.006 0.000 2.360 80 E HA 0.211 4.561 4.350 -0.000 0.000 0.269 80 E C 0.256 176.816 176.600 -0.067 0.000 1.022 80 E CA -0.526 55.850 56.400 -0.041 0.000 0.887 80 E CB 0.935 30.616 29.700 -0.032 0.000 0.990 80 E HN 0.655 nan 8.360 nan 0.000 0.426 81 K N 2.290 122.575 120.400 -0.192 0.000 2.293 81 K HA -0.184 4.136 4.320 -0.000 0.000 0.204 81 K C 1.809 178.337 176.600 -0.121 0.000 1.045 81 K CA 1.424 57.470 56.287 -0.402 0.000 0.933 81 K CB -0.265 31.604 32.500 -1.050 0.000 0.736 81 K HN 0.792 nan 8.250 nan 0.000 0.463 82 G N 0.650 109.422 108.800 -0.048 0.000 2.572 82 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.216 82 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.216 82 G C 1.456 176.408 174.900 0.085 0.000 1.133 82 G CA 0.699 45.828 45.100 0.048 0.000 0.791 82 G HN 0.389 nan 8.290 nan 0.000 0.538 83 S N -0.277 115.465 115.700 0.071 0.000 2.470 83 S HA 0.249 4.719 4.470 -0.000 0.000 0.225 83 S C 0.764 175.429 174.600 0.108 0.000 1.006 83 S CA 0.373 58.617 58.200 0.074 0.000 0.934 83 S CB -0.295 62.932 63.200 0.045 0.000 0.778 83 S HN 0.252 nan 8.310 nan 0.000 0.517 84 L N -2.254 119.072 121.223 0.171 0.000 2.279 84 L HA 0.829 5.169 4.340 -0.000 0.000 0.262 84 L C -3.279 173.782 176.870 0.318 0.000 1.019 84 L CA -2.892 52.078 54.840 0.217 0.000 0.823 84 L CB -0.946 41.218 42.059 0.173 0.000 1.358 84 L HN -0.323 nan 8.230 nan 0.000 0.432 85 P HA 0.073 nan 4.420 nan 0.000 0.264 85 P C 0.119 177.475 177.300 0.094 0.000 1.183 85 P CA 0.042 63.282 63.100 0.234 0.000 0.763 85 P CB 0.479 32.322 31.700 0.238 0.000 0.807 86 E N 2.898 123.022 120.200 -0.128 0.000 2.209 86 E HA -0.265 4.085 4.350 -0.000 0.000 0.196 86 E C 1.471 177.586 176.600 -0.808 0.000 0.993 86 E CA 1.035 56.978 56.400 -0.760 0.000 0.819 86 E CB -0.999 28.487 29.700 -0.357 0.000 0.745 86 E HN 0.418 nan 8.360 nan 0.000 0.477 87 F N 1.381 121.036 119.950 -0.491 0.000 2.115 87 F HA -0.273 4.253 4.527 -0.000 0.000 0.300 87 F C 1.474 177.012 175.800 -0.436 0.000 1.092 87 F CA 1.545 59.267 58.000 -0.463 0.000 1.245 87 F CB -0.537 38.152 39.000 -0.519 0.000 0.995 87 F HN -0.027 nan 8.300 nan 0.000 0.481 88 Y N -0.556 119.463 120.300 -0.469 0.000 2.465 88 Y HA -0.213 4.337 4.550 -0.000 0.000 0.289 88 Y C 1.392 177.134 175.900 -0.264 0.000 1.150 88 Y CA 1.655 59.525 58.100 -0.384 0.000 1.293 88 Y CB -1.176 37.267 38.460 -0.029 0.000 0.977 88 Y HN 0.474 nan 8.280 nan 0.000 0.556 89 Y N -2.794 117.448 120.300 -0.096 0.000 2.626 89 Y HA 0.413 4.963 4.550 -0.000 0.000 0.248 89 Y C 0.629 176.462 175.900 -0.111 0.000 1.147 89 Y CA -1.430 56.624 58.100 -0.077 0.000 1.219 89 Y CB -0.375 38.080 38.460 -0.010 0.000 1.279 89 Y HN -0.286 nan 8.280 nan 0.000 0.541 90 R N 4.674 124.977 120.500 -0.328 0.000 2.370 90 R HA 0.205 4.545 4.340 -0.000 0.000 0.309 90 R C -2.253 173.962 176.300 -0.142 0.000 1.059 90 R CA -1.384 54.586 56.100 -0.216 0.000 0.981 90 R CB 0.393 30.532 30.300 -0.268 0.000 0.972 90 R HN 0.194 nan 8.270 nan 0.000 0.437 91 P HA 0.253 nan 4.420 nan 0.000 0.276 91 P C -2.461 174.814 177.300 -0.041 0.000 1.244 91 P CA -1.139 61.935 63.100 -0.044 0.000 0.801 91 P CB 0.319 32.011 31.700 -0.013 0.000 1.006 92 P HA 0.187 nan 4.420 nan 0.000 0.272 92 P C -0.691 176.602 177.300 -0.013 0.000 1.240 92 P CA -0.277 62.810 63.100 -0.021 0.000 0.791 92 P CB 1.203 32.892 31.700 -0.018 0.000 0.978 93 R N 0.000 120.496 120.500 -0.007 0.000 2.786 93 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 93 R CA 0.000 56.097 56.100 -0.004 0.000 0.921 93 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 93 R HN 0.000 nan 8.270 nan 0.000 0.535