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 2zxw_1_U DATA FIRST_RESID 11 DATA SEQUENCE YQTAPFDSRF PNQNQTRNcW QNYLDFHRcE KAMTAKGGDV SVcEWYRRVY DATA SEQUENCE KSLcPISWVS TWDDRRAEGT FPGKI 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 11 Y HA 0.000 nan 4.550 nan 0.000 0.000 11 Y C 0.000 175.900 175.900 -0.001 0.000 0.000 11 Y CA 0.000 58.123 58.100 0.039 0.000 0.000 11 Y CB 0.000 38.453 38.460 -0.012 0.000 0.000 12 Q N 2.136 121.823 119.800 -0.188 0.000 2.123 12 Q HA 0.191 4.531 4.340 0.000 0.000 0.193 12 Q C -0.003 175.778 176.000 -0.364 0.000 0.981 12 Q CA 1.092 56.790 55.803 -0.175 0.000 0.833 12 Q CB 0.740 29.393 28.738 -0.141 0.000 0.914 12 Q HN 0.619 nan 8.270 nan 0.000 0.484 13 T N -1.214 112.942 114.554 -0.663 0.000 2.787 13 T HA 0.558 4.908 4.350 0.000 0.000 0.297 13 T C -1.769 172.460 174.700 -0.785 0.000 1.221 13 T CA -0.380 61.332 62.100 -0.646 0.000 1.006 13 T CB 1.534 70.270 68.868 -0.219 0.000 1.328 13 T HN 0.249 nan 8.240 nan 0.000 0.509 14 A N 3.708 126.309 122.820 -0.364 0.000 2.522 14 A HA 0.512 4.832 4.320 0.000 0.000 0.256 14 A C -1.993 175.554 177.584 -0.062 0.000 1.086 14 A CA -0.589 51.351 52.037 -0.162 0.000 0.763 14 A CB -0.643 18.348 19.000 -0.015 0.000 1.024 14 A HN 0.607 nan 8.150 nan 0.000 0.502 15 P HA 0.200 nan 4.420 nan 0.000 0.274 15 P C -0.075 177.340 177.300 0.192 0.000 1.246 15 P CA -0.503 62.682 63.100 0.141 0.000 0.795 15 P CB 0.326 32.165 31.700 0.231 0.000 1.006 16 F N 1.405 121.410 119.950 0.093 0.000 2.623 16 F HA 0.012 4.539 4.527 0.000 0.000 0.383 16 F C 0.358 176.254 175.800 0.159 0.000 1.077 16 F CA 0.609 58.676 58.000 0.111 0.000 1.268 16 F CB 0.060 39.108 39.000 0.080 0.000 1.053 16 F HN 0.145 nan 8.300 nan 0.000 0.571 17 D N 4.130 124.153 120.400 -0.629 0.000 2.425 17 D HA 0.116 4.756 4.640 0.000 0.000 0.240 17 D C 0.771 176.634 176.300 -0.728 0.000 1.080 17 D CA 0.022 53.813 54.000 -0.347 0.000 0.836 17 D CB 1.790 42.664 40.800 0.124 0.000 1.125 17 D HN 0.592 nan 8.370 nan 0.000 0.525 18 S N 3.911 119.335 115.700 -0.460 0.000 2.465 18 S HA -0.171 4.299 4.470 0.000 0.000 0.241 18 S C 1.516 175.992 174.600 -0.206 0.000 1.000 18 S CA 0.692 58.767 58.200 -0.208 0.000 0.964 18 S CB -0.094 63.158 63.200 0.088 0.000 0.763 18 S HN 0.524 nan 8.310 nan 0.000 0.512 19 R N -0.221 120.093 120.500 -0.310 0.000 2.189 19 R HA 0.152 4.492 4.340 0.000 0.000 0.218 19 R C -0.405 175.362 176.300 -0.889 0.000 1.074 19 R CA 0.812 56.552 56.100 -0.600 0.000 0.991 19 R CB -0.128 29.697 30.300 -0.792 0.000 0.883 19 R HN 0.538 nan 8.270 nan 0.000 0.457 20 F N 0.138 120.028 119.950 -0.100 0.000 2.769 20 F HA 0.295 4.822 4.527 0.000 0.000 0.358 20 F C -1.952 173.794 175.800 -0.090 0.000 1.285 20 F CA -1.930 56.040 58.000 -0.051 0.000 1.199 20 F CB 1.847 40.841 39.000 -0.010 0.000 1.558 20 F HN -0.169 nan 8.300 nan 0.000 0.583 21 P HA 0.106 nan 4.420 nan 0.000 0.267 21 P C -0.331 177.107 177.300 0.230 0.000 1.289 21 P CA 0.378 63.609 63.100 0.219 0.000 0.866 21 P CB 0.515 32.383 31.700 0.281 0.000 1.309 22 N N 0.101 118.908 118.700 0.179 0.000 2.502 22 N HA 0.161 4.901 4.740 0.000 0.000 0.280 22 N C 1.298 176.889 175.510 0.136 0.000 1.223 22 N CA -0.514 52.624 53.050 0.147 0.000 0.966 22 N CB 0.711 39.273 38.487 0.125 0.000 1.203 22 N HN -0.036 nan 8.380 nan 0.000 0.565 23 Q N -0.211 119.653 119.800 0.107 0.000 2.297 23 Q HA -0.082 4.258 4.340 0.000 0.000 0.208 23 Q C -0.100 175.953 176.000 0.089 0.000 0.981 23 Q CA 0.911 56.767 55.803 0.089 0.000 0.876 23 Q CB -0.079 28.701 28.738 0.070 0.000 0.921 23 Q HN 0.328 nan 8.270 nan 0.000 0.446 24 N N 0.991 119.754 118.700 0.105 0.000 2.437 24 N HA -0.003 4.737 4.740 0.000 0.000 0.243 24 N C -0.129 175.460 175.510 0.133 0.000 1.041 24 N CA 0.144 53.262 53.050 0.113 0.000 0.940 24 N CB 0.874 39.430 38.487 0.115 0.000 1.133 24 N HN 0.038 nan 8.380 nan 0.000 0.506 25 Q N 1.739 121.601 119.800 0.103 0.000 2.219 25 Q HA 0.112 4.452 4.340 0.000 0.000 0.209 25 Q C 0.896 176.937 176.000 0.068 0.000 0.854 25 Q CA 0.105 55.945 55.803 0.062 0.000 0.960 25 Q CB 0.294 29.047 28.738 0.026 0.000 1.116 25 Q HN 0.592 nan 8.270 nan 0.000 0.500 26 T N 0.664 115.315 114.554 0.163 0.000 2.699 26 T HA -0.216 4.134 4.350 0.000 0.000 0.268 26 T C 1.853 176.717 174.700 0.273 0.000 1.036 26 T CA 1.727 64.007 62.100 0.299 0.000 1.147 26 T CB 0.013 69.059 68.868 0.296 0.000 0.862 26 T HN 0.223 nan 8.240 nan 0.000 0.446 27 R N 1.272 121.870 120.500 0.163 0.000 2.115 27 R HA 0.028 4.368 4.340 0.000 0.000 0.226 27 R C 2.402 178.561 176.300 -0.235 0.000 1.100 27 R CA 0.933 57.147 56.100 0.189 0.000 0.980 27 R CB -0.369 30.159 30.300 0.380 0.000 0.875 27 R HN 0.212 nan 8.270 nan 0.000 0.445 28 N N 0.414 118.654 118.700 -0.767 0.000 2.043 28 N HA -0.221 4.519 4.740 0.000 0.000 0.193 28 N C 1.827 177.196 175.510 -0.235 0.000 1.037 28 N CA 1.683 54.101 53.050 -1.053 0.000 0.851 28 N CB -0.751 37.312 38.487 -0.707 0.000 1.027 28 N HN 0.407 nan 8.380 nan 0.000 0.422 29 c N 0.941 119.563 118.600 0.035 0.000 2.413 29 c HA -0.105 4.465 4.570 0.000 0.000 0.277 29 c C 2.653 176.992 174.090 0.416 0.000 1.228 29 c CA 1.143 57.638 56.329 0.276 0.000 1.731 29 c CB -1.888 40.841 42.510 0.364 0.000 2.042 29 c HN 0.683 nan 8.230 nan 0.000 0.468 30 W N 1.062 122.499 121.300 0.229 0.000 2.335 30 W HA -0.211 4.449 4.660 0.000 0.000 0.311 30 W C 2.400 178.956 176.519 0.063 0.000 1.213 30 W CA 1.954 59.350 57.345 0.084 0.000 1.274 30 W CB -0.794 28.689 29.460 0.039 0.000 1.148 30 W HN 0.488 nan 8.180 nan 0.000 0.498 31 Q N 1.140 120.962 119.800 0.037 0.000 2.061 31 Q HA -0.218 4.122 4.340 0.000 0.000 0.204 31 Q C 1.933 177.900 176.000 -0.055 0.000 0.984 31 Q CA 2.263 58.028 55.803 -0.063 0.000 0.846 31 Q CB -1.053 27.787 28.738 0.170 0.000 0.902 31 Q HN 0.255 nan 8.270 nan 0.000 0.421 32 N N -1.023 117.732 118.700 0.093 0.000 2.244 32 N HA -0.167 4.573 4.740 0.000 0.000 0.183 32 N C 1.573 177.182 175.510 0.166 0.000 1.016 32 N CA 1.245 54.422 53.050 0.212 0.000 0.866 32 N CB -0.247 38.428 38.487 0.312 0.000 0.980 32 N HN 0.375 nan 8.380 nan 0.000 0.430 33 Y N 1.846 122.107 120.300 -0.065 0.000 2.200 33 Y HA -0.053 4.497 4.550 0.000 0.000 0.290 33 Y C 2.292 178.056 175.900 -0.227 0.000 1.137 33 Y CA 1.115 59.039 58.100 -0.292 0.000 1.163 33 Y CB -0.332 37.958 38.460 -0.283 0.000 0.988 33 Y HN -0.061 nan 8.280 nan 0.000 0.518 34 L N -0.126 120.917 121.223 -0.299 0.000 1.994 34 L HA -0.254 4.086 4.340 0.000 0.000 0.208 34 L C 2.189 178.866 176.870 -0.322 0.000 1.071 34 L CA 1.634 56.231 54.840 -0.404 0.000 0.745 34 L CB -0.680 41.031 42.059 -0.580 0.000 0.892 34 L HN 0.209 nan 8.230 nan 0.000 0.431 35 D N -0.196 120.008 120.400 -0.327 0.000 2.106 35 D HA -0.270 4.370 4.640 0.000 0.000 0.191 35 D C 1.866 177.859 176.300 -0.510 0.000 0.997 35 D CA 1.493 55.180 54.000 -0.521 0.000 0.834 35 D CB -0.419 39.873 40.800 -0.847 0.000 0.956 35 D HN 0.225 nan 8.370 nan 0.000 0.448 36 F N 1.200 120.892 119.950 -0.430 0.000 2.069 36 F HA -0.236 4.291 4.527 0.000 0.000 0.298 36 F C 2.298 177.840 175.800 -0.431 0.000 1.113 36 F CA 1.854 59.674 58.000 -0.300 0.000 1.214 36 F CB -0.542 38.347 39.000 -0.184 0.000 0.978 36 F HN 0.055 nan 8.300 nan 0.000 0.474 37 H N -0.794 118.002 119.070 -0.458 0.000 2.524 37 H HA 0.065 4.621 4.556 0.000 0.000 0.282 37 H C 2.255 177.327 175.328 -0.427 0.000 1.016 37 H CA 1.169 56.890 56.048 -0.544 0.000 1.270 37 H CB -0.096 29.342 29.762 -0.541 0.000 1.394 37 H HN 0.240 nan 8.280 nan 0.000 0.568 38 R N -0.654 119.674 120.500 -0.285 0.000 2.055 38 R HA -0.068 4.272 4.340 0.000 0.000 0.226 38 R C 2.458 178.615 176.300 -0.239 0.000 1.135 38 R CA 1.060 57.024 56.100 -0.226 0.000 0.959 38 R CB -0.643 29.529 30.300 -0.214 0.000 0.854 38 R HN 0.339 nan 8.270 nan 0.000 0.431 39 c N 1.301 119.726 118.600 -0.292 0.000 2.388 39 c HA -0.164 4.406 4.570 0.000 0.000 0.277 39 c C 2.434 176.357 174.090 -0.278 0.000 1.210 39 c CA 1.288 57.477 56.329 -0.233 0.000 1.743 39 c CB -0.795 41.615 42.510 -0.167 0.000 2.047 39 c HN 0.529 nan 8.230 nan 0.000 0.458 40 E N -0.018 119.891 120.200 -0.484 0.000 2.273 40 E HA -0.277 4.073 4.350 0.000 0.000 0.198 40 E C 2.184 178.622 176.600 -0.270 0.000 1.002 40 E CA 1.495 57.613 56.400 -0.470 0.000 0.828 40 E CB -0.140 29.063 29.700 -0.827 0.000 0.747 40 E HN 0.763 nan 8.360 nan 0.000 0.491 41 K N -0.191 120.071 120.400 -0.230 0.000 2.099 41 K HA 0.018 4.338 4.320 0.000 0.000 0.203 41 K C 2.085 178.619 176.600 -0.109 0.000 1.047 41 K CA 0.880 57.080 56.287 -0.145 0.000 0.963 41 K CB -0.128 32.297 32.500 -0.126 0.000 0.759 41 K HN 0.056 nan 8.250 nan 0.000 0.451 42 A N 1.502 124.257 122.820 -0.108 0.000 1.940 42 A HA -0.164 4.156 4.320 0.000 0.000 0.219 42 A C 2.106 179.649 177.584 -0.068 0.000 1.176 42 A CA 1.593 53.583 52.037 -0.078 0.000 0.631 42 A CB -0.449 18.507 19.000 -0.072 0.000 0.814 42 A HN 0.329 nan 8.150 nan 0.000 0.446 43 M N -0.575 118.976 119.600 -0.082 0.000 2.064 43 M HA -0.070 4.410 4.480 0.000 0.000 0.260 43 M C 2.114 178.379 176.300 -0.058 0.000 1.073 43 M CA 2.067 57.329 55.300 -0.064 0.000 1.124 43 M CB -2.222 30.337 32.600 -0.068 0.000 1.326 43 M HN 0.365 nan 8.290 nan 0.000 0.410 44 T N 1.081 115.591 114.554 -0.073 0.000 2.977 44 T HA 0.001 4.351 4.350 0.000 0.000 0.271 44 T C 1.838 176.512 174.700 -0.045 0.000 1.105 44 T CA 1.186 63.252 62.100 -0.057 0.000 1.116 44 T CB -0.308 68.522 68.868 -0.063 0.000 0.878 44 T HN 0.442 nan 8.240 nan 0.000 0.509 45 A N 2.267 125.058 122.820 -0.048 0.000 1.832 45 A HA 0.022 4.342 4.320 0.000 0.000 0.214 45 A C 1.881 179.448 177.584 -0.029 0.000 1.242 45 A CA 0.651 52.666 52.037 -0.037 0.000 0.603 45 A CB -0.140 18.837 19.000 -0.038 0.000 0.902 45 A HN 0.243 nan 8.150 nan 0.000 0.455 46 K N 0.557 120.940 120.400 -0.029 0.000 2.630 46 K HA 0.153 4.473 4.320 0.000 0.000 0.204 46 K C 0.530 177.118 176.600 -0.019 0.000 1.024 46 K CA 0.603 56.877 56.287 -0.022 0.000 1.157 46 K CB -1.172 31.315 32.500 -0.022 0.000 0.899 46 K HN 0.785 nan 8.250 nan 0.000 0.501 47 G N 1.090 109.878 108.800 -0.021 0.000 2.330 47 G HA2 -0.166 3.794 3.960 0.000 0.000 0.239 47 G HA3 -0.166 3.794 3.960 0.000 0.000 0.239 47 G C 0.115 175.006 174.900 -0.016 0.000 0.818 47 G CA 0.210 45.300 45.100 -0.017 0.000 1.189 47 G HN 0.557 nan 8.290 nan 0.000 0.337 48 G N 0.625 109.414 108.800 -0.019 0.000 2.698 48 G HA2 0.583 4.543 3.960 0.000 0.000 0.293 48 G HA3 0.583 4.543 3.960 0.000 0.000 0.293 48 G C -1.188 173.703 174.900 -0.016 0.000 1.437 48 G CA -0.240 44.851 45.100 -0.016 0.000 0.852 48 G HN 0.502 nan 8.290 nan 0.000 0.499 49 D N -0.019 120.376 120.400 -0.009 0.000 2.390 49 D HA 0.229 4.869 4.640 0.000 0.000 0.249 49 D C 1.426 177.721 176.300 -0.007 0.000 1.144 49 D CA -0.239 53.758 54.000 -0.004 0.000 0.880 49 D CB 1.830 42.633 40.800 0.005 0.000 1.182 49 D HN 0.012 nan 8.370 nan 0.000 0.451 50 V N 2.880 122.789 119.914 -0.010 0.000 3.217 50 V HA -0.135 3.985 4.120 0.000 0.000 0.264 50 V C 2.172 178.286 176.094 0.032 0.000 1.135 50 V CA 1.570 63.858 62.300 -0.021 0.000 1.142 50 V CB -0.545 31.256 31.823 -0.037 0.000 0.754 50 V HN 0.703 nan 8.190 nan 0.000 0.484 51 S N 0.592 116.317 115.700 0.043 0.000 2.555 51 S HA -0.095 4.375 4.470 0.000 0.000 0.230 51 S C 1.787 176.433 174.600 0.077 0.000 0.978 51 S CA 1.177 59.416 58.200 0.065 0.000 0.934 51 S CB -0.350 62.876 63.200 0.043 0.000 0.766 51 S HN 0.522 nan 8.310 nan 0.000 0.533 52 V N -0.574 119.380 119.914 0.066 0.000 2.719 52 V HA -0.015 4.105 4.120 0.000 0.000 0.252 52 V C 2.281 178.460 176.094 0.142 0.000 1.065 52 V CA 0.855 63.201 62.300 0.076 0.000 1.086 52 V CB -1.853 30.001 31.823 0.051 0.000 0.700 52 V HN 0.667 nan 8.190 nan 0.000 0.467 53 c N 0.399 119.102 118.600 0.171 0.000 2.562 53 c HA 0.103 4.673 4.570 0.000 0.000 0.266 53 c C 2.533 176.908 174.090 0.476 0.000 1.382 53 c CA 0.469 56.994 56.329 0.327 0.000 1.742 53 c CB -0.776 41.766 42.510 0.053 0.000 1.812 53 c HN 0.691 nan 8.230 nan 0.000 0.559 54 E N 1.522 121.897 120.200 0.291 0.000 2.065 54 E HA -0.251 4.099 4.350 0.000 0.000 0.201 54 E C 1.962 178.620 176.600 0.097 0.000 1.016 54 E CA 1.824 58.332 56.400 0.180 0.000 0.818 54 E CB -0.578 29.176 29.700 0.090 0.000 0.749 54 E HN 0.730 nan 8.360 nan 0.000 0.453 55 W N 0.444 121.684 121.300 -0.100 0.000 2.290 55 W HA -0.358 4.302 4.660 0.000 0.000 0.323 55 W C 1.781 178.206 176.519 -0.157 0.000 1.260 55 W CA 2.299 59.522 57.345 -0.203 0.000 1.266 55 W CB -0.966 28.303 29.460 -0.318 0.000 1.149 55 W HN 0.267 nan 8.180 nan 0.000 0.482 56 Y N 0.031 120.453 120.300 0.203 0.000 2.224 56 Y HA -0.218 4.332 4.550 0.000 0.000 0.289 56 Y C 2.906 178.816 175.900 0.017 0.000 1.146 56 Y CA 2.158 60.349 58.100 0.152 0.000 1.182 56 Y CB -1.034 37.628 38.460 0.337 0.000 0.983 56 Y HN -0.068 nan 8.280 nan 0.000 0.524 57 R N 0.298 120.783 120.500 -0.025 0.000 2.096 57 R HA -0.156 4.184 4.340 0.000 0.000 0.235 57 R C 2.261 178.143 176.300 -0.698 0.000 1.127 57 R CA 1.035 56.759 56.100 -0.627 0.000 0.968 57 R CB 0.044 29.725 30.300 -1.031 0.000 0.861 57 R HN 0.167 nan 8.270 nan 0.000 0.440 58 R N 0.061 120.192 120.500 -0.616 0.000 2.061 58 R HA -0.068 4.272 4.340 0.000 0.000 0.230 58 R C 2.325 178.230 176.300 -0.660 0.000 1.140 58 R CA 1.157 56.759 56.100 -0.830 0.000 0.940 58 R CB -1.092 28.442 30.300 -1.277 0.000 0.839 58 R HN 0.120 nan 8.270 nan 0.000 0.429 59 V N 1.554 121.128 119.914 -0.566 0.000 2.231 59 V HA -0.328 3.792 4.120 0.000 0.000 0.250 59 V C 2.361 178.419 176.094 -0.060 0.000 1.058 59 V CA 2.356 64.519 62.300 -0.229 0.000 1.022 59 V CB -0.982 30.697 31.823 -0.240 0.000 0.640 59 V HN 0.422 nan 8.190 nan 0.000 0.445 60 Y N 0.832 121.103 120.300 -0.048 0.000 2.274 60 Y HA -0.128 4.422 4.550 0.000 0.000 0.290 60 Y C 2.300 178.222 175.900 0.037 0.000 1.145 60 Y CA 1.499 59.645 58.100 0.076 0.000 1.203 60 Y CB -0.645 37.946 38.460 0.218 0.000 0.984 60 Y HN 0.075 nan 8.280 nan 0.000 0.533 61 K N 0.373 120.443 120.400 -0.549 0.000 2.097 61 K HA -0.104 4.216 4.320 0.000 0.000 0.205 61 K C 2.238 178.729 176.600 -0.181 0.000 1.050 61 K CA 1.356 57.377 56.287 -0.442 0.000 0.938 61 K CB -0.161 32.018 32.500 -0.535 0.000 0.718 61 K HN 0.403 nan 8.250 nan 0.000 0.442 62 S N 1.372 116.997 115.700 -0.125 0.000 2.355 62 S HA -0.051 4.419 4.470 0.000 0.000 0.222 62 S C 2.003 176.576 174.600 -0.044 0.000 1.031 62 S CA 0.994 59.169 58.200 -0.041 0.000 0.993 62 S CB -0.102 63.124 63.200 0.043 0.000 0.859 62 S HN 0.188 nan 8.310 nan 0.000 0.453 63 L N 0.600 121.811 121.223 -0.020 0.000 2.127 63 L HA 0.077 4.417 4.340 0.000 0.000 0.203 63 L C 0.680 177.507 176.870 -0.072 0.000 1.080 63 L CA 0.126 54.950 54.840 -0.028 0.000 0.768 63 L CB -0.417 41.651 42.059 0.015 0.000 0.924 63 L HN 0.271 nan 8.230 nan 0.000 0.444 64 c N 1.315 119.921 118.600 0.010 0.000 2.585 64 c HA 0.280 4.850 4.570 0.000 0.000 0.406 64 c C -1.771 172.179 174.090 -0.232 0.000 1.312 64 c CA -1.413 54.886 56.329 -0.050 0.000 1.924 64 c CB -0.212 42.468 42.510 0.283 0.000 2.578 64 c HN 0.108 nan 8.230 nan 0.000 0.580 65 P HA 0.169 nan 4.420 nan 0.000 0.269 65 P C 0.793 177.947 177.300 -0.243 0.000 1.209 65 P CA 0.025 62.830 63.100 -0.492 0.000 0.776 65 P CB 0.422 31.603 31.700 -0.866 0.000 0.876 66 I N 1.216 121.706 120.570 -0.133 0.000 2.151 66 I HA -0.344 3.826 4.170 0.000 0.000 0.243 66 I C 2.251 178.355 176.117 -0.021 0.000 1.080 66 I CA 2.356 63.630 61.300 -0.044 0.000 1.339 66 I CB -0.748 37.230 38.000 -0.036 0.000 1.039 66 I HN 0.411 nan 8.210 nan 0.000 0.409 67 S N -0.114 115.574 115.700 -0.019 0.000 2.400 67 S HA -0.212 4.258 4.470 0.000 0.000 0.232 67 S C 1.646 176.246 174.600 0.001 0.000 1.025 67 S CA 0.916 59.127 58.200 0.020 0.000 0.993 67 S CB -0.799 62.431 63.200 0.050 0.000 0.808 67 S HN 0.463 nan 8.310 nan 0.000 0.478 68 W N 1.676 122.723 121.300 -0.421 0.000 2.381 68 W HA 0.148 4.808 4.660 0.000 0.000 0.301 68 W C 2.604 178.553 176.519 -0.950 0.000 1.205 68 W CA -0.250 56.566 57.345 -0.882 0.000 1.285 68 W CB -1.285 27.569 29.460 -1.009 0.000 1.133 68 W HN 0.145 nan 8.180 nan 0.000 0.521 69 V N 0.041 119.844 119.914 -0.184 0.000 2.307 69 V HA -0.303 3.817 4.120 0.000 0.000 0.245 69 V C 2.500 178.665 176.094 0.118 0.000 1.045 69 V CA 2.262 64.609 62.300 0.080 0.000 1.024 69 V CB -1.434 30.579 31.823 0.317 0.000 0.651 69 V HN 0.270 nan 8.190 nan 0.000 0.449 70 S N -0.203 115.534 115.700 0.062 0.000 2.359 70 S HA -0.265 4.205 4.470 0.000 0.000 0.224 70 S C 2.064 176.701 174.600 0.061 0.000 1.035 70 S CA 2.564 60.807 58.200 0.072 0.000 1.018 70 S CB -0.569 62.657 63.200 0.042 0.000 0.876 70 S HN 0.650 nan 8.310 nan 0.000 0.448 71 T N 0.790 115.334 114.554 -0.017 0.000 2.746 71 T HA -0.082 4.268 4.350 0.000 0.000 0.267 71 T C 1.328 176.122 174.700 0.156 0.000 1.039 71 T CA 1.384 63.483 62.100 -0.002 0.000 1.142 71 T CB -0.392 68.395 68.868 -0.134 0.000 0.866 71 T HN 0.548 nan 8.240 nan 0.000 0.444 72 W N 1.836 123.173 121.300 0.061 0.000 2.418 72 W HA 0.047 4.707 4.660 0.000 0.000 0.292 72 W C 1.986 178.533 176.519 0.048 0.000 1.213 72 W CA 0.022 57.426 57.345 0.098 0.000 1.283 72 W CB -1.048 28.314 29.460 -0.162 0.000 1.119 72 W HN 0.297 nan 8.180 nan 0.000 0.542 73 D N 0.306 120.877 120.400 0.284 0.000 2.084 73 D HA -0.170 4.470 4.640 0.000 0.000 0.194 73 D C 1.551 177.920 176.300 0.115 0.000 0.990 73 D CA 1.697 55.796 54.000 0.166 0.000 0.826 73 D CB -0.663 40.252 40.800 0.190 0.000 0.971 73 D HN 0.017 nan 8.370 nan 0.000 0.453 74 D N 0.429 120.904 120.400 0.126 0.000 2.133 74 D HA -0.160 4.480 4.640 0.000 0.000 0.192 74 D C 2.178 178.547 176.300 0.115 0.000 1.001 74 D CA 0.951 55.013 54.000 0.102 0.000 0.844 74 D CB -0.182 40.671 40.800 0.088 0.000 0.944 74 D HN 0.227 nan 8.370 nan 0.000 0.447 75 R N 0.078 120.684 120.500 0.177 0.000 2.115 75 R HA 0.090 4.430 4.340 0.000 0.000 0.226 75 R C 2.437 178.856 176.300 0.198 0.000 1.100 75 R CA 0.516 56.745 56.100 0.216 0.000 0.980 75 R CB 0.022 30.522 30.300 0.333 0.000 0.875 75 R HN 0.164 nan 8.270 nan 0.000 0.445 76 R N 0.499 121.065 120.500 0.110 0.000 2.073 76 R HA -0.082 4.258 4.340 0.000 0.000 0.234 76 R C 2.269 178.585 176.300 0.027 0.000 1.134 76 R CA 1.535 57.632 56.100 -0.005 0.000 0.952 76 R CB -0.379 29.776 30.300 -0.241 0.000 0.850 76 R HN 0.186 nan 8.270 nan 0.000 0.433 77 A N 0.887 123.727 122.820 0.034 0.000 2.067 77 A HA -0.174 4.146 4.320 0.000 0.000 0.219 77 A C 1.906 179.518 177.584 0.046 0.000 1.158 77 A CA 1.227 53.286 52.037 0.036 0.000 0.661 77 A CB -0.261 18.764 19.000 0.041 0.000 0.801 77 A HN 0.411 nan 8.150 nan 0.000 0.452 78 E N -1.206 119.031 120.200 0.063 0.000 2.385 78 E HA 0.211 4.561 4.350 0.000 0.000 0.194 78 E C 1.124 177.760 176.600 0.061 0.000 1.013 78 E CA 0.630 57.066 56.400 0.060 0.000 0.866 78 E CB -0.112 29.628 29.700 0.066 0.000 0.832 78 E HN 0.674 nan 8.360 nan 0.000 0.500 79 G N 1.001 109.846 108.800 0.075 0.000 2.141 79 G HA2 -0.276 3.684 3.960 0.000 0.000 0.242 79 G HA3 -0.276 3.684 3.960 0.000 0.000 0.242 79 G C 0.756 175.713 174.900 0.095 0.000 0.982 79 G CA 0.777 45.923 45.100 0.076 0.000 0.662 79 G HN 0.420 nan 8.290 nan 0.000 0.527 80 T N -2.557 112.071 114.554 0.125 0.000 3.132 80 T HA 0.511 4.861 4.350 0.000 0.000 0.274 80 T C 0.505 175.294 174.700 0.148 0.000 1.011 80 T CA -0.244 61.920 62.100 0.107 0.000 0.899 80 T CB 0.152 69.067 68.868 0.079 0.000 1.089 80 T HN 0.699 nan 8.240 nan 0.000 0.543 81 F N 5.191 125.168 119.950 0.046 0.000 2.533 81 F HA 0.325 4.852 4.527 0.000 0.000 0.378 81 F C -0.869 174.960 175.800 0.049 0.000 1.070 81 F CA -2.401 55.635 58.000 0.059 0.000 1.172 81 F CB 1.162 40.190 39.000 0.047 0.000 1.085 81 F HN -0.029 nan 8.300 nan 0.000 0.552 82 P HA 0.049 nan 4.420 nan 0.000 0.222 82 P C 0.553 177.663 177.300 -0.318 0.000 1.153 82 P CA 0.461 63.370 63.100 -0.318 0.000 0.798 82 P CB -0.039 31.480 31.700 -0.302 0.000 0.796 83 G N 0.926 109.340 108.800 -0.643 0.000 2.483 83 G HA2 0.118 4.078 3.960 0.000 0.000 0.248 83 G HA3 0.118 4.078 3.960 0.000 0.000 0.248 83 G C -0.543 174.375 174.900 0.030 0.000 1.248 83 G CA -0.408 44.588 45.100 -0.173 0.000 0.838 83 G HN 0.086 nan 8.290 nan 0.000 0.566 84 K N 1.485 121.912 120.400 0.045 0.000 2.316 84 K HA 0.382 4.702 4.320 0.000 0.000 0.289 84 K C 0.006 176.625 176.600 0.032 0.000 1.070 84 K CA -0.078 56.234 56.287 0.041 0.000 0.928 84 K CB 0.234 32.743 32.500 0.015 0.000 1.039 84 K HN 0.367 nan 8.250 nan 0.000 0.480 85 I N 0.000 120.599 120.570 0.048 0.000 2.984 85 I HA 0.000 4.170 4.170 0.000 0.000 0.288 85 I CA 0.000 61.291 61.300 -0.016 0.000 1.566 85 I CB 0.000 37.976 38.000 -0.040 0.000 1.214 85 I HN 0.000 nan 8.210 nan 0.000 0.494