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 1n9s_1_C DATA FIRST_RESID 13 DATA SEQUENCE VNPKPFLKGL VNHRVGVKLK FNSTEYRGTL VSTDNYFNLQ LNEAEEFVAG DATA SEQUENCE VSHGTLGEIF IRSNNVLYIR ELPN 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 13 V HA 0.000 nan 4.120 nan 0.000 0.000 13 V C 0.000 176.106 176.094 0.020 0.000 0.000 13 V CA 0.000 62.311 62.300 0.018 0.000 0.000 13 V CB 0.000 31.832 31.823 0.015 0.000 0.000 14 N N 0.768 119.481 118.700 0.022 0.000 2.439 14 N HA 0.238 4.978 4.740 0.000 0.000 0.176 14 N C -1.513 174.015 175.510 0.029 0.000 1.029 14 N CA 1.036 54.100 53.050 0.023 0.000 0.886 14 N CB -0.073 38.426 38.487 0.020 0.000 1.057 14 N HN 0.598 nan 8.380 nan 0.000 0.437 15 P HA 0.529 nan 4.420 nan 0.000 0.318 15 P C -1.300 176.030 177.300 0.050 0.000 1.443 15 P CA -0.535 62.591 63.100 0.044 0.000 1.190 15 P CB 2.712 34.439 31.700 0.045 0.000 1.641 16 K N 0.264 120.701 120.400 0.062 0.000 2.466 16 K HA 0.783 5.103 4.320 0.000 0.000 0.277 16 K C -2.987 173.666 176.600 0.088 0.000 1.039 16 K CA -1.841 54.484 56.287 0.064 0.000 0.904 16 K CB 0.267 32.799 32.500 0.053 0.000 1.506 16 K HN 0.117 nan 8.250 nan 0.000 0.441 17 P HA 0.164 nan 4.420 nan 0.000 0.287 17 P C -0.596 176.760 177.300 0.093 0.000 1.294 17 P CA -0.515 62.629 63.100 0.074 0.000 0.776 17 P CB 0.356 32.071 31.700 0.024 0.000 0.889 18 F N 3.692 123.618 119.950 -0.040 0.000 2.558 18 F HA 0.124 4.651 4.527 0.000 0.000 0.298 18 F C 1.010 176.766 175.800 -0.073 0.000 1.119 18 F CA 0.886 58.864 58.000 -0.038 0.000 1.451 18 F CB 0.118 39.115 39.000 -0.006 0.000 1.091 18 F HN 0.125 nan 8.300 nan 0.000 0.563 19 L N 0.187 121.287 121.223 -0.204 0.000 2.700 19 L HA 0.140 4.480 4.340 0.000 0.000 0.234 19 L C 1.963 178.714 176.870 -0.198 0.000 1.156 19 L CA 0.050 54.718 54.840 -0.286 0.000 0.946 19 L CB -0.335 41.548 42.059 -0.293 0.000 1.216 19 L HN -0.026 nan 8.230 nan 0.000 0.493 20 K N 0.742 121.053 120.400 -0.149 0.000 2.059 20 K HA -0.211 4.110 4.320 0.000 0.000 0.212 20 K C 2.032 178.582 176.600 -0.084 0.000 1.050 20 K CA 1.945 58.179 56.287 -0.089 0.000 0.927 20 K CB -0.527 31.937 32.500 -0.061 0.000 0.714 20 K HN 0.318 nan 8.250 nan 0.000 0.447 21 G N 0.638 109.360 108.800 -0.130 0.000 2.475 21 G HA2 -0.233 3.727 3.960 0.000 0.000 0.220 21 G HA3 -0.233 3.727 3.960 0.000 0.000 0.220 21 G C 1.267 176.072 174.900 -0.157 0.000 1.125 21 G CA 1.126 46.150 45.100 -0.127 0.000 0.755 21 G HN 0.331 nan 8.290 nan 0.000 0.565 22 L N 0.966 122.080 121.223 -0.181 0.000 2.610 22 L HA 0.133 4.473 4.340 0.000 0.000 0.232 22 L C 0.645 177.624 176.870 0.183 0.000 1.149 22 L CA -0.609 54.139 54.840 -0.153 0.000 0.872 22 L CB -0.083 41.886 42.059 -0.150 0.000 0.992 22 L HN -0.067 nan 8.230 nan 0.000 0.447 23 V N 1.886 121.887 119.914 0.145 0.000 2.540 23 V HA -0.036 4.084 4.120 0.000 0.000 0.297 23 V C 1.023 177.178 176.094 0.102 0.000 1.024 23 V CA 0.470 62.827 62.300 0.095 0.000 1.105 23 V CB 0.671 32.513 31.823 0.032 0.000 0.938 23 V HN 0.623 nan 8.190 nan 0.000 0.482 24 N N 1.865 120.576 118.700 0.018 0.000 2.948 24 N HA -0.161 4.579 4.740 0.000 0.000 0.239 24 N C -0.069 175.342 175.510 -0.165 0.000 0.954 24 N CA 0.942 53.945 53.050 -0.079 0.000 0.941 24 N CB -1.130 37.282 38.487 -0.124 0.000 1.101 24 N HN 0.902 nan 8.380 nan 0.000 0.579 25 H N 0.267 119.316 119.070 -0.034 0.000 2.483 25 H HA 0.401 4.957 4.556 0.000 0.000 0.338 25 H C 0.652 175.964 175.328 -0.026 0.000 1.152 25 H CA -0.422 55.608 56.048 -0.030 0.000 1.264 25 H CB 0.930 30.671 29.762 -0.035 0.000 1.510 25 H HN -0.009 nan 8.280 nan 0.000 0.530 26 R N 2.236 122.799 120.500 0.105 0.000 2.288 26 R HA 0.251 4.591 4.340 0.000 0.000 0.330 26 R C -0.685 175.645 176.300 0.050 0.000 1.069 26 R CA -0.286 55.845 56.100 0.053 0.000 0.941 26 R CB -0.315 30.003 30.300 0.029 0.000 0.998 26 R HN 0.485 nan 8.270 nan 0.000 0.452 27 V N 0.765 120.702 119.914 0.037 0.000 3.158 27 V HA 0.915 5.035 4.120 0.000 0.000 0.315 27 V C -0.077 176.028 176.094 0.019 0.000 1.148 27 V CA -0.816 61.501 62.300 0.027 0.000 1.042 27 V CB 2.034 33.875 31.823 0.031 0.000 1.101 27 V HN 0.686 nan 8.190 nan 0.000 0.448 28 G N 0.373 109.188 108.800 0.025 0.000 2.557 28 G HA2 0.605 4.565 3.960 0.000 0.000 0.310 28 G HA3 0.605 4.565 3.960 0.000 0.000 0.310 28 G C -1.260 173.661 174.900 0.035 0.000 1.328 28 G CA -0.555 44.551 45.100 0.011 0.000 0.945 28 G HN 0.987 nan 8.290 nan 0.000 0.494 29 V N 2.444 122.377 119.914 0.031 0.000 2.328 29 V HA 0.403 4.523 4.120 0.000 0.000 0.278 29 V C 0.182 176.219 176.094 -0.094 0.000 1.021 29 V CA -0.832 61.480 62.300 0.021 0.000 0.838 29 V CB 1.157 33.045 31.823 0.108 0.000 0.999 29 V HN 0.755 nan 8.190 nan 0.000 0.447 30 K N 5.090 125.313 120.400 -0.295 0.000 2.159 30 K HA 0.694 5.014 4.320 0.000 0.000 0.266 30 K C -0.694 175.673 176.600 -0.388 0.000 0.975 30 K CA -0.439 55.579 56.287 -0.449 0.000 0.865 30 K CB 1.151 33.131 32.500 -0.866 0.000 1.087 30 K HN 0.582 nan 8.250 nan 0.000 0.446 31 L N 3.885 124.877 121.223 -0.385 0.000 2.454 31 L HA 0.331 4.671 4.340 0.000 0.000 0.256 31 L C 1.098 177.727 176.870 -0.402 0.000 1.136 31 L CA -0.626 53.951 54.840 -0.440 0.000 0.804 31 L CB 0.799 42.430 42.059 -0.715 0.000 1.181 31 L HN 0.720 nan 8.230 nan 0.000 0.469 32 K N 0.839 121.020 120.400 -0.364 0.000 2.062 32 K HA 0.006 4.326 4.320 0.000 0.000 0.205 32 K C 0.124 176.674 176.600 -0.083 0.000 1.051 32 K CA 1.042 57.238 56.287 -0.150 0.000 0.941 32 K CB -0.222 32.277 32.500 -0.003 0.000 0.719 32 K HN 0.407 nan 8.250 nan 0.000 0.440 33 F N 0.894 120.826 119.950 -0.030 0.000 2.399 33 F HA 0.481 5.008 4.527 0.000 0.000 0.334 33 F C 0.281 176.056 175.800 -0.042 0.000 1.097 33 F CA -1.426 56.558 58.000 -0.026 0.000 1.076 33 F CB 0.579 39.572 39.000 -0.013 0.000 1.162 33 F HN -0.024 nan 8.300 nan 0.000 0.495 34 N N 0.138 118.932 118.700 0.156 0.000 1.445 34 N HA -0.210 4.530 4.740 0.000 0.000 0.165 34 N C -0.219 175.270 175.510 -0.035 0.000 0.888 34 N CA 1.196 54.285 53.050 0.065 0.000 1.014 34 N CB -1.458 37.090 38.487 0.102 0.000 1.292 34 N HN 1.147 nan 8.380 nan 0.000 0.537 35 S N -1.682 113.972 115.700 -0.077 0.000 2.801 35 S HA 0.346 4.816 4.470 0.000 0.000 0.236 35 S C -0.780 173.733 174.600 -0.145 0.000 0.852 35 S CA -0.304 57.837 58.200 -0.098 0.000 1.089 35 S CB 0.124 63.292 63.200 -0.053 0.000 1.376 35 S HN 0.505 nan 8.310 nan 0.000 0.470 36 T N 2.457 116.882 114.554 -0.214 0.000 2.806 36 T HA 0.511 4.861 4.350 0.000 0.000 0.290 36 T C -0.540 173.934 174.700 -0.377 0.000 0.966 36 T CA -0.191 61.724 62.100 -0.308 0.000 1.060 36 T CB 1.378 70.032 68.868 -0.356 0.000 0.927 36 T HN 0.606 nan 8.240 nan 0.000 0.485 37 E N 2.097 122.096 120.200 -0.336 0.000 2.266 37 E HA 0.385 4.735 4.350 0.000 0.000 0.268 37 E C -1.552 174.882 176.600 -0.276 0.000 0.879 37 E CA -0.796 55.434 56.400 -0.283 0.000 0.762 37 E CB 1.282 30.889 29.700 -0.155 0.000 1.199 37 E HN 0.620 nan 8.360 nan 0.000 0.422 38 Y N 2.436 122.745 120.300 0.015 0.000 2.342 38 Y HA 0.418 4.968 4.550 0.000 0.000 0.338 38 Y C 0.286 176.216 175.900 0.049 0.000 0.965 38 Y CA -0.890 57.250 58.100 0.067 0.000 1.159 38 Y CB 1.433 39.909 38.460 0.027 0.000 1.157 38 Y HN 0.252 nan 8.280 nan 0.000 0.486 39 R N 1.956 122.610 120.500 0.257 0.000 2.474 39 R HA 0.813 5.153 4.340 0.000 0.000 0.295 39 R C -0.044 176.339 176.300 0.139 0.000 0.980 39 R CA -0.612 55.559 56.100 0.119 0.000 0.934 39 R CB 1.753 32.057 30.300 0.006 0.000 1.101 39 R HN 0.914 nan 8.270 nan 0.000 0.469 40 G N 0.136 108.980 108.800 0.074 0.000 2.325 40 G HA2 0.094 4.054 3.960 0.000 0.000 0.295 40 G HA3 0.094 4.054 3.960 0.000 0.000 0.295 40 G C -1.393 173.522 174.900 0.024 0.000 1.274 40 G CA -0.675 44.456 45.100 0.051 0.000 0.857 40 G HN 0.393 nan 8.290 nan 0.000 0.499 41 T N 0.954 115.510 114.554 0.004 0.000 2.795 41 T HA 0.448 4.798 4.350 0.000 0.000 0.282 41 T C -0.226 174.462 174.700 -0.019 0.000 0.980 41 T CA -0.265 61.832 62.100 -0.005 0.000 1.012 41 T CB 1.474 70.330 68.868 -0.019 0.000 0.936 41 T HN 0.561 nan 8.240 nan 0.000 0.457 42 L N 6.657 127.879 121.223 -0.002 0.000 2.448 42 L HA 0.233 4.573 4.340 0.000 0.000 0.278 42 L C 1.146 177.995 176.870 -0.035 0.000 1.201 42 L CA 0.409 55.238 54.840 -0.018 0.000 1.036 42 L CB -0.992 41.069 42.059 0.004 0.000 1.325 42 L HN 0.573 nan 8.230 nan 0.000 0.441 43 V N 2.663 122.535 119.914 -0.071 0.000 2.220 43 V HA -0.161 3.959 4.120 0.000 0.000 0.242 43 V C 1.277 177.338 176.094 -0.054 0.000 1.041 43 V CA 1.916 64.172 62.300 -0.074 0.000 0.990 43 V CB -0.478 31.273 31.823 -0.121 0.000 0.634 43 V HN 0.927 nan 8.190 nan 0.000 0.452 44 S N -2.289 113.371 115.700 -0.066 0.000 2.704 44 S HA 0.797 5.267 4.470 0.000 0.000 0.296 44 S C -0.680 173.904 174.600 -0.027 0.000 1.138 44 S CA -0.431 57.751 58.200 -0.030 0.000 0.875 44 S CB 2.628 65.827 63.200 -0.003 0.000 1.151 44 S HN 0.416 nan 8.310 nan 0.000 0.500 45 T N 0.290 114.840 114.554 -0.007 0.000 2.648 45 T HA 0.742 5.092 4.350 0.000 0.000 0.304 45 T C -2.342 172.373 174.700 0.025 0.000 1.312 45 T CA -0.685 61.412 62.100 -0.004 0.000 1.023 45 T CB 1.258 70.092 68.868 -0.057 0.000 1.612 45 T HN 1.087 nan 8.240 nan 0.000 0.487 46 D N -1.068 119.353 120.400 0.035 0.000 2.687 46 D HA 0.261 4.901 4.640 0.000 0.000 0.213 46 D C 0.390 176.769 176.300 0.131 0.000 1.218 46 D CA -0.712 53.339 54.000 0.084 0.000 0.768 46 D CB 0.133 40.995 40.800 0.105 0.000 1.855 46 D HN 0.306 nan 8.370 nan 0.000 0.508 47 N N 0.705 119.488 118.700 0.138 0.000 2.297 47 N HA -0.325 4.415 4.740 0.000 0.000 0.198 47 N C 0.946 176.600 175.510 0.240 0.000 0.934 47 N CA 1.830 54.979 53.050 0.166 0.000 0.936 47 N CB -0.525 38.064 38.487 0.170 0.000 1.065 47 N HN 0.554 nan 8.380 nan 0.000 0.645 48 Y N -0.252 120.133 120.300 0.142 0.000 2.736 48 Y HA -0.126 4.424 4.550 0.000 0.000 0.298 48 Y C 0.435 176.516 175.900 0.301 0.000 1.156 48 Y CA 0.480 58.689 58.100 0.181 0.000 1.384 48 Y CB -0.542 37.989 38.460 0.118 0.000 0.976 48 Y HN -0.001 nan 8.280 nan 0.000 0.556 49 F N -0.761 119.285 119.950 0.160 0.000 3.057 49 F HA -0.323 4.204 4.527 0.000 0.000 0.287 49 F C -0.027 175.849 175.800 0.127 0.000 0.834 49 F CA 0.265 58.337 58.000 0.120 0.000 1.147 49 F CB -1.524 37.527 39.000 0.084 0.000 1.245 49 F HN 0.044 nan 8.300 nan 0.000 0.509 50 N N 1.730 120.585 118.700 0.258 0.000 2.426 50 N HA 0.669 5.409 4.740 0.000 0.000 0.275 50 N C -0.523 175.065 175.510 0.129 0.000 1.019 50 N CA -0.216 52.956 53.050 0.203 0.000 0.941 50 N CB 1.446 40.050 38.487 0.195 0.000 1.123 50 N HN 0.214 nan 8.380 nan 0.000 0.486 51 L N -0.289 120.993 121.223 0.099 0.000 2.371 51 L HA 0.578 4.918 4.340 0.000 0.000 0.262 51 L C -0.197 176.634 176.870 -0.065 0.000 1.006 51 L CA -0.910 53.943 54.840 0.021 0.000 0.818 51 L CB 1.604 43.663 42.059 0.001 0.000 1.354 51 L HN 0.315 nan 8.230 nan 0.000 0.415 52 Q N 1.536 121.229 119.800 -0.180 0.000 2.347 52 Q HA 0.654 4.994 4.340 0.000 0.000 0.262 52 Q C -1.751 174.055 176.000 -0.324 0.000 0.980 52 Q CA -0.666 54.850 55.803 -0.479 0.000 0.867 52 Q CB 1.728 30.142 28.738 -0.541 0.000 1.242 52 Q HN 0.770 nan 8.270 nan 0.000 0.453 53 L N 4.051 125.075 121.223 -0.332 0.000 2.334 53 L HA 0.506 4.847 4.340 0.000 0.000 0.276 53 L C -0.763 175.997 176.870 -0.183 0.000 1.014 53 L CA -0.374 54.354 54.840 -0.187 0.000 0.815 53 L CB 1.786 43.771 42.059 -0.123 0.000 1.268 53 L HN 0.605 nan 8.230 nan 0.000 0.428 54 N N 2.714 121.348 118.700 -0.109 0.000 2.361 54 N HA 0.274 5.014 4.740 0.000 0.000 0.302 54 N C -0.846 174.645 175.510 -0.032 0.000 1.074 54 N CA -0.192 52.811 53.050 -0.077 0.000 0.850 54 N CB 1.356 39.805 38.487 -0.063 0.000 1.228 54 N HN 0.632 nan 8.380 nan 0.000 0.491 55 E N -0.126 120.064 120.200 -0.017 0.000 2.271 55 E HA -0.204 4.146 4.350 0.000 0.000 0.223 55 E C -0.969 175.653 176.600 0.037 0.000 1.223 55 E CA 0.336 56.743 56.400 0.012 0.000 0.704 55 E CB -1.106 28.603 29.700 0.015 0.000 1.194 55 E HN 0.600 nan 8.360 nan 0.000 0.375 56 A N 2.061 124.898 122.820 0.029 0.000 2.354 56 A HA 0.290 4.611 4.320 0.000 0.000 0.281 56 A C 0.140 177.800 177.584 0.126 0.000 1.174 56 A CA -0.004 52.074 52.037 0.068 0.000 0.828 56 A CB 0.544 19.544 19.000 -0.000 0.000 1.099 56 A HN 0.327 nan 8.150 nan 0.000 0.516 57 E N 2.251 122.579 120.200 0.214 0.000 2.145 57 E HA 0.248 4.598 4.350 0.000 0.000 0.270 57 E C -0.599 176.167 176.600 0.277 0.000 0.906 57 E CA -0.375 56.147 56.400 0.203 0.000 0.761 57 E CB 0.868 30.740 29.700 0.286 0.000 1.116 57 E HN 0.756 nan 8.360 nan 0.000 0.408 58 E N 4.232 124.505 120.200 0.122 0.000 2.223 58 E HA 0.154 4.505 4.350 0.000 0.000 0.282 58 E C -1.361 175.129 176.600 -0.184 0.000 1.046 58 E CA -0.231 56.228 56.400 0.100 0.000 0.857 58 E CB 0.453 30.237 29.700 0.140 0.000 1.055 58 E HN 0.281 nan 8.360 nan 0.000 0.409 59 F N 3.602 123.453 119.950 -0.165 0.000 2.467 59 F HA 0.348 4.875 4.527 0.000 0.000 0.336 59 F C -0.519 175.115 175.800 -0.277 0.000 1.123 59 F CA -0.788 57.112 58.000 -0.166 0.000 0.964 59 F CB 1.819 40.754 39.000 -0.109 0.000 1.136 59 F HN 0.154 nan 8.300 nan 0.000 0.447 60 V N 3.355 123.147 119.914 -0.204 0.000 2.349 60 V HA 0.599 4.719 4.120 0.000 0.000 0.284 60 V C 0.195 176.224 176.094 -0.108 0.000 1.014 60 V CA -0.904 61.219 62.300 -0.294 0.000 0.826 60 V CB 0.950 32.334 31.823 -0.733 0.000 1.009 60 V HN 0.998 nan 8.190 nan 0.000 0.431 61 A N 3.765 126.556 122.820 -0.048 0.000 2.869 61 A HA 0.061 4.381 4.320 0.000 0.000 0.280 61 A C 1.511 179.125 177.584 0.051 0.000 1.458 61 A CA 1.176 53.214 52.037 0.002 0.000 0.776 61 A CB -1.561 17.445 19.000 0.010 0.000 1.028 61 A HN 2.658 nan 8.150 nan 0.000 0.547 62 G N -3.040 105.816 108.800 0.094 0.000 2.273 62 G HA2 0.102 4.062 3.960 0.000 0.000 0.280 62 G HA3 0.102 4.062 3.960 0.000 0.000 0.280 62 G C 0.115 175.165 174.900 0.249 0.000 1.047 62 G CA 0.677 45.883 45.100 0.177 0.000 0.869 62 G HN 1.941 nan 8.290 nan 0.000 0.502 63 V N -0.381 119.659 119.914 0.210 0.000 2.709 63 V HA 0.709 4.829 4.120 0.000 0.000 0.308 63 V C 0.644 176.719 176.094 -0.033 0.000 1.062 63 V CA -0.316 62.065 62.300 0.134 0.000 0.901 63 V CB 1.900 33.805 31.823 0.136 0.000 1.003 63 V HN 0.568 nan 8.190 nan 0.000 0.425 64 S N 2.137 117.721 115.700 -0.193 0.000 2.549 64 S HA 0.245 4.715 4.470 0.000 0.000 0.279 64 S C 0.405 174.978 174.600 -0.044 0.000 1.321 64 S CA -0.111 57.810 58.200 -0.466 0.000 1.054 64 S CB -0.016 62.941 63.200 -0.405 0.000 0.899 64 S HN 0.839 nan 8.310 nan 0.000 0.497 65 H N 3.133 122.023 119.070 -0.301 0.000 2.467 65 H HA 0.358 4.914 4.556 0.000 0.000 0.275 65 H C 0.956 176.224 175.328 -0.099 0.000 1.131 65 H CA -0.093 55.868 56.048 -0.145 0.000 0.989 65 H CB 0.221 29.926 29.762 -0.094 0.000 1.696 65 H HN 0.986 nan 8.280 nan 0.000 0.574 66 G N 0.530 109.305 108.800 -0.042 0.000 2.483 66 G HA2 -0.196 3.764 3.960 0.000 0.000 0.521 66 G HA3 -0.196 3.764 3.960 0.000 0.000 0.521 66 G C -0.754 174.136 174.900 -0.017 0.000 1.278 66 G CA -0.739 44.344 45.100 -0.028 0.000 0.965 66 G HN 0.153 nan 8.290 nan 0.000 0.504 67 T N 0.482 115.042 114.554 0.009 0.000 2.876 67 T HA 0.681 5.031 4.350 0.000 0.000 0.289 67 T C 0.023 174.746 174.700 0.039 0.000 1.014 67 T CA -0.436 61.682 62.100 0.029 0.000 0.986 67 T CB 1.419 70.302 68.868 0.024 0.000 1.021 67 T HN 0.667 nan 8.240 nan 0.000 0.458 68 L N 1.578 122.830 121.223 0.049 0.000 2.334 68 L HA 0.675 5.015 4.340 0.000 0.000 0.273 68 L C 1.438 178.318 176.870 0.017 0.000 1.013 68 L CA -0.983 53.875 54.840 0.030 0.000 0.816 68 L CB 1.248 43.316 42.059 0.016 0.000 1.278 68 L HN 0.812 nan 8.230 nan 0.000 0.431 69 G N 1.048 109.856 108.800 0.014 0.000 2.611 69 G HA2 0.008 3.968 3.960 0.000 0.000 0.147 69 G HA3 0.008 3.968 3.960 0.000 0.000 0.147 69 G C 0.060 174.955 174.900 -0.008 0.000 1.798 69 G CA -0.238 44.869 45.100 0.012 0.000 0.973 69 G HN 0.603 nan 8.290 nan 0.000 0.416 70 E N 0.705 120.903 120.200 -0.002 0.000 2.259 70 E HA 0.368 4.718 4.350 0.000 0.000 0.281 70 E C -0.198 176.376 176.600 -0.044 0.000 1.027 70 E CA -0.080 56.287 56.400 -0.056 0.000 0.838 70 E CB 1.643 31.330 29.700 -0.022 0.000 1.066 70 E HN 0.446 nan 8.360 nan 0.000 0.401 71 I N -0.946 119.534 120.570 -0.150 0.000 2.569 71 I HA 0.499 4.669 4.170 0.000 0.000 0.296 71 I C -0.909 175.094 176.117 -0.191 0.000 1.028 71 I CA -1.065 60.183 61.300 -0.086 0.000 1.082 71 I CB 1.264 39.164 38.000 -0.167 0.000 1.264 71 I HN 0.152 nan 8.210 nan 0.000 0.429 72 F N 5.709 125.624 119.950 -0.058 0.000 2.361 72 F HA 0.585 5.112 4.527 0.000 0.000 0.364 72 F C 0.183 175.961 175.800 -0.036 0.000 1.117 72 F CA -0.513 57.466 58.000 -0.035 0.000 1.071 72 F CB 1.211 40.201 39.000 -0.017 0.000 1.188 72 F HN 0.273 nan 8.300 nan 0.000 0.464 73 I N 3.633 124.253 120.570 0.083 0.000 2.664 73 I HA 0.439 4.610 4.170 0.000 0.000 0.308 73 I C 0.228 176.414 176.117 0.115 0.000 0.984 73 I CA -1.041 60.295 61.300 0.059 0.000 1.213 73 I CB 1.184 39.194 38.000 0.017 0.000 1.379 73 I HN 0.371 nan 8.210 nan 0.000 0.501 74 R N 2.501 123.071 120.500 0.116 0.000 2.460 74 R HA 0.434 4.774 4.340 0.000 0.000 0.303 74 R C 0.805 177.193 176.300 0.146 0.000 0.968 74 R CA -0.017 56.165 56.100 0.137 0.000 0.889 74 R CB 1.723 32.097 30.300 0.123 0.000 1.123 74 R HN 0.914 nan 8.270 nan 0.000 0.455 75 S N 3.013 118.823 115.700 0.183 0.000 2.353 75 S HA -0.250 4.221 4.470 0.000 0.000 0.222 75 S C 1.461 176.109 174.600 0.080 0.000 1.035 75 S CA 1.970 60.281 58.200 0.185 0.000 1.025 75 S CB -0.498 62.846 63.200 0.239 0.000 0.902 75 S HN 0.736 nan 8.310 nan 0.000 0.440 76 N N 1.607 120.354 118.700 0.079 0.000 2.112 76 N HA -0.200 4.540 4.740 0.000 0.000 0.200 76 N C 0.979 176.517 175.510 0.047 0.000 1.011 76 N CA 1.597 54.677 53.050 0.050 0.000 0.891 76 N CB -0.389 38.145 38.487 0.078 0.000 1.060 76 N HN 0.564 nan 8.380 nan 0.000 0.478 77 N N 0.680 119.428 118.700 0.080 0.000 2.571 77 N HA -0.011 4.729 4.740 0.000 0.000 0.189 77 N C -0.265 175.221 175.510 -0.040 0.000 1.154 77 N CA 0.323 53.415 53.050 0.070 0.000 0.907 77 N CB 0.183 38.748 38.487 0.130 0.000 0.977 77 N HN 0.051 nan 8.380 nan 0.000 0.449 78 V N 2.224 122.128 119.914 -0.018 0.000 2.383 78 V HA 0.087 4.207 4.120 0.000 0.000 0.275 78 V C 1.249 177.294 176.094 -0.082 0.000 1.036 78 V CA -0.455 61.822 62.300 -0.038 0.000 0.889 78 V CB 1.680 33.543 31.823 0.068 0.000 0.985 78 V HN 0.001 nan 8.190 nan 0.000 0.459 79 L N 6.356 127.498 121.223 -0.135 0.000 2.034 79 L HA 0.232 4.572 4.340 0.000 0.000 0.203 79 L C 0.218 177.101 176.870 0.022 0.000 1.074 79 L CA 1.582 56.362 54.840 -0.100 0.000 0.748 79 L CB -0.072 41.884 42.059 -0.172 0.000 0.905 79 L HN 0.774 nan 8.230 nan 0.000 0.439 80 Y N -2.353 117.957 120.300 0.016 0.000 2.604 80 Y HA 0.636 5.186 4.550 0.000 0.000 0.331 80 Y C -1.343 174.607 175.900 0.083 0.000 1.158 80 Y CA -2.522 55.619 58.100 0.069 0.000 1.056 80 Y CB 0.074 38.557 38.460 0.038 0.000 1.330 80 Y HN -0.046 nan 8.280 nan 0.000 0.457 81 I N 3.652 124.487 120.570 0.441 0.000 2.530 81 I HA 0.760 4.930 4.170 0.000 0.000 0.297 81 I C -0.513 175.764 176.117 0.266 0.000 1.011 81 I CA -1.074 60.397 61.300 0.285 0.000 1.107 81 I CB 2.148 40.252 38.000 0.174 0.000 1.285 81 I HN 0.823 nan 8.210 nan 0.000 0.436 82 R N 2.759 123.374 120.500 0.191 0.000 2.836 82 R HA 0.592 4.932 4.340 0.000 0.000 0.269 82 R C -1.168 175.152 176.300 0.034 0.000 1.010 82 R CA -0.983 55.172 56.100 0.092 0.000 0.930 82 R CB 1.722 32.085 30.300 0.106 0.000 1.218 82 R HN 0.577 nan 8.270 nan 0.000 0.473 83 E N 2.373 122.568 120.200 -0.008 0.000 2.194 83 E HA 0.199 4.549 4.350 0.000 0.000 0.284 83 E C -0.420 176.175 176.600 -0.008 0.000 1.035 83 E CA -0.567 55.822 56.400 -0.018 0.000 0.836 83 E CB 0.818 30.483 29.700 -0.058 0.000 1.070 83 E HN 0.483 nan 8.360 nan 0.000 0.401 84 L N 5.039 126.263 121.223 0.001 0.000 2.776 84 L HA 0.399 4.739 4.340 0.000 0.000 0.165 84 L C -1.545 175.325 176.870 -0.001 0.000 1.145 84 L CA -1.634 53.199 54.840 -0.012 0.000 1.230 84 L CB -0.428 41.616 42.059 -0.024 0.000 2.044 84 L HN 0.601 nan 8.230 nan 0.000 0.484 85 P HA 0.213 nan 4.420 nan 0.000 0.283 85 P C -1.726 175.582 177.300 0.013 0.000 1.278 85 P CA -0.648 62.453 63.100 0.002 0.000 0.834 85 P CB 0.886 32.583 31.700 -0.005 0.000 1.150 86 N N 0.000 118.706 118.700 0.010 0.000 0.000 86 N HA 0.000 4.740 4.740 0.000 0.000 0.000 86 N CA 0.000 53.056 53.050 0.009 0.000 0.000 86 N CB 0.000 38.492 38.487 0.008 0.000 0.000 86 N HN 0.000 nan 8.380 nan 0.000 0.000