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_L 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 0.000 176.104 176.094 0.017 0.000 0.000 13 V CA 0.000 62.308 62.300 0.014 0.000 0.000 13 V CB 0.000 31.830 31.823 0.011 0.000 0.000 14 N N 3.759 122.471 118.700 0.019 0.000 2.458 14 N HA 0.673 5.413 4.740 0.000 0.000 0.270 14 N C -2.014 173.514 175.510 0.029 0.000 1.102 14 N CA -0.190 52.873 53.050 0.022 0.000 0.967 14 N CB 1.399 39.899 38.487 0.021 0.000 1.078 14 N HN 0.464 nan 8.380 nan 0.000 0.471 15 P HA 0.609 nan 4.420 nan 0.000 0.338 15 P C -1.610 175.713 177.300 0.038 0.000 1.097 15 P CA -0.675 62.450 63.100 0.041 0.000 0.849 15 P CB 1.999 33.726 31.700 0.045 0.000 1.335 16 K N 0.269 120.696 120.400 0.045 0.000 2.581 16 K HA 0.481 4.801 4.320 0.000 0.000 0.249 16 K C -2.955 173.676 176.600 0.051 0.000 0.966 16 K CA -1.422 54.893 56.287 0.047 0.000 0.811 16 K CB 2.337 34.873 32.500 0.060 0.000 1.223 16 K HN 0.249 nan 8.250 nan 0.000 0.438 17 P HA 0.212 nan 4.420 nan 0.000 0.303 17 P C -0.086 177.231 177.300 0.028 0.000 1.370 17 P CA -0.699 62.399 63.100 -0.003 0.000 0.854 17 P CB 0.557 32.240 31.700 -0.029 0.000 0.946 18 F N 3.902 123.769 119.950 -0.138 0.000 2.146 18 F HA -0.087 4.440 4.527 0.000 0.000 0.298 18 F C 1.485 177.251 175.800 -0.055 0.000 1.096 18 F CA 1.497 59.461 58.000 -0.060 0.000 1.275 18 F CB -0.130 38.881 39.000 0.019 0.000 1.008 18 F HN 0.134 nan 8.300 nan 0.000 0.480 19 L N 0.266 121.449 121.223 -0.067 0.000 2.162 19 L HA -0.108 4.232 4.340 0.000 0.000 0.205 19 L C 2.376 179.167 176.870 -0.131 0.000 1.086 19 L CA 0.927 55.683 54.840 -0.140 0.000 0.778 19 L CB -0.595 41.463 42.059 -0.002 0.000 0.928 19 L HN 0.060 nan 8.230 nan 0.000 0.446 20 K N 0.330 120.677 120.400 -0.089 0.000 2.449 20 K HA -0.306 4.014 4.320 0.000 0.000 0.201 20 K C 1.552 178.118 176.600 -0.057 0.000 1.022 20 K CA 1.545 57.797 56.287 -0.058 0.000 0.926 20 K CB -0.510 31.963 32.500 -0.045 0.000 0.817 20 K HN 0.484 nan 8.250 nan 0.000 0.510 21 G N 0.055 108.789 108.800 -0.110 0.000 2.708 21 G HA2 -0.067 3.893 3.960 0.000 0.000 0.210 21 G HA3 -0.067 3.893 3.960 0.000 0.000 0.210 21 G C 1.043 175.857 174.900 -0.143 0.000 1.141 21 G CA 0.338 45.367 45.100 -0.118 0.000 0.788 21 G HN 0.316 nan 8.290 nan 0.000 0.531 22 L N 0.644 121.811 121.223 -0.094 0.000 3.016 22 L HA 0.249 4.589 4.340 0.000 0.000 0.267 22 L C 0.362 177.324 176.870 0.154 0.000 1.182 22 L CA -0.404 54.386 54.840 -0.083 0.000 0.997 22 L CB 0.988 42.988 42.059 -0.099 0.000 1.354 22 L HN -0.125 nan 8.230 nan 0.000 0.569 23 V N 1.338 121.324 119.914 0.121 0.000 2.901 23 V HA -0.073 4.047 4.120 0.000 0.000 0.307 23 V C 1.069 177.238 176.094 0.126 0.000 1.084 23 V CA 0.218 62.573 62.300 0.092 0.000 1.184 23 V CB 0.312 32.158 31.823 0.039 0.000 0.941 23 V HN 0.606 nan 8.190 nan 0.000 0.493 24 N N 1.167 119.885 118.700 0.031 0.000 2.678 24 N HA -0.206 4.534 4.740 0.000 0.000 0.249 24 N C -0.122 175.299 175.510 -0.148 0.000 1.119 24 N CA 1.067 54.086 53.050 -0.051 0.000 0.718 24 N CB -0.961 37.478 38.487 -0.080 0.000 1.060 24 N HN 0.892 nan 8.380 nan 0.000 0.552 25 H N -0.185 118.871 119.070 -0.024 0.000 2.573 25 H HA 0.385 4.941 4.556 0.000 0.000 0.351 25 H C 0.586 175.902 175.328 -0.019 0.000 1.163 25 H CA -0.654 55.381 56.048 -0.022 0.000 1.205 25 H CB 1.233 30.981 29.762 -0.023 0.000 1.605 25 H HN -0.013 nan 8.280 nan 0.000 0.525 26 R N 2.351 122.916 120.500 0.109 0.000 2.248 26 R HA 0.326 4.666 4.340 0.000 0.000 0.328 26 R C -0.736 175.600 176.300 0.060 0.000 1.067 26 R CA -0.353 55.781 56.100 0.055 0.000 0.924 26 R CB -0.070 30.246 30.300 0.026 0.000 1.013 26 R HN 0.503 nan 8.270 nan 0.000 0.454 27 V N 0.900 120.839 119.914 0.042 0.000 3.113 27 V HA 0.881 5.001 4.120 0.000 0.000 0.316 27 V C -0.130 175.976 176.094 0.020 0.000 1.125 27 V CA -0.826 61.493 62.300 0.032 0.000 1.026 27 V CB 1.968 33.815 31.823 0.040 0.000 1.080 27 V HN 0.752 nan 8.190 nan 0.000 0.444 28 G N 0.429 109.244 108.800 0.026 0.000 2.487 28 G HA2 0.597 4.557 3.960 0.000 0.000 0.314 28 G HA3 0.597 4.557 3.960 0.000 0.000 0.314 28 G C -1.188 173.742 174.900 0.049 0.000 1.267 28 G CA -0.564 44.547 45.100 0.018 0.000 0.937 28 G HN 0.952 nan 8.290 nan 0.000 0.481 29 V N 2.657 122.599 119.914 0.046 0.000 2.328 29 V HA 0.353 4.474 4.120 0.000 0.000 0.278 29 V C 0.194 176.242 176.094 -0.078 0.000 1.021 29 V CA -0.782 61.540 62.300 0.037 0.000 0.838 29 V CB 1.160 33.059 31.823 0.125 0.000 0.999 29 V HN 0.753 nan 8.190 nan 0.000 0.447 30 K N 5.486 125.732 120.400 -0.256 0.000 2.213 30 K HA 0.648 4.968 4.320 0.000 0.000 0.270 30 K C -0.724 175.635 176.600 -0.402 0.000 1.002 30 K CA -0.382 55.643 56.287 -0.437 0.000 0.868 30 K CB 0.974 32.941 32.500 -0.889 0.000 1.093 30 K HN 0.572 nan 8.250 nan 0.000 0.454 31 L N 4.357 125.331 121.223 -0.414 0.000 2.439 31 L HA 0.298 4.638 4.340 0.000 0.000 0.259 31 L C 1.216 177.787 176.870 -0.500 0.000 1.129 31 L CA -0.545 53.999 54.840 -0.493 0.000 0.803 31 L CB 0.840 42.446 42.059 -0.754 0.000 1.161 31 L HN 0.721 nan 8.230 nan 0.000 0.462 32 K N 1.127 121.248 120.400 -0.466 0.000 2.063 32 K HA -0.084 4.236 4.320 0.000 0.000 0.208 32 K C -0.037 176.427 176.600 -0.225 0.000 1.048 32 K CA 1.353 57.499 56.287 -0.235 0.000 0.928 32 K CB -0.300 32.196 32.500 -0.006 0.000 0.713 32 K HN 0.416 nan 8.250 nan 0.000 0.442 33 F N 1.752 121.678 119.950 -0.041 0.000 2.458 33 F HA 0.393 4.920 4.527 0.000 0.000 0.336 33 F C -0.054 175.717 175.800 -0.048 0.000 1.114 33 F CA -1.644 56.336 58.000 -0.034 0.000 0.987 33 F CB 0.404 39.394 39.000 -0.017 0.000 1.130 33 F HN 0.228 nan 8.300 nan 0.000 0.458 34 N N 0.330 119.095 118.700 0.108 0.000 5.833 34 N HA -0.258 4.482 4.740 0.000 0.000 0.357 34 N C -0.335 175.140 175.510 -0.059 0.000 0.922 34 N CA 0.229 53.306 53.050 0.045 0.000 1.099 34 N CB -1.281 37.262 38.487 0.093 0.000 0.862 34 N HN 0.780 nan 8.380 nan 0.000 0.427 35 S N 0.021 115.682 115.700 -0.065 0.000 2.481 35 S HA 0.246 4.716 4.470 0.000 0.000 0.243 35 S C -0.515 173.996 174.600 -0.148 0.000 1.152 35 S CA -0.230 57.914 58.200 -0.093 0.000 1.168 35 S CB -0.558 62.609 63.200 -0.056 0.000 0.835 35 S HN 0.479 nan 8.310 nan 0.000 0.474 36 T N 1.928 116.355 114.554 -0.213 0.000 2.909 36 T HA 0.451 4.801 4.350 0.000 0.000 0.286 36 T C -0.523 173.961 174.700 -0.361 0.000 1.002 36 T CA -0.548 61.369 62.100 -0.306 0.000 1.074 36 T CB 1.544 70.187 68.868 -0.374 0.000 0.984 36 T HN 0.432 nan 8.240 nan 0.000 0.495 37 E N 1.031 121.007 120.200 -0.373 0.000 2.308 37 E HA 0.320 4.671 4.350 0.000 0.000 0.275 37 E C -1.719 174.693 176.600 -0.314 0.000 0.890 37 E CA -0.684 55.531 56.400 -0.308 0.000 0.754 37 E CB 1.490 31.102 29.700 -0.147 0.000 1.207 37 E HN 0.671 nan 8.360 nan 0.000 0.426 38 Y N 2.862 123.171 120.300 0.014 0.000 2.369 38 Y HA 0.422 4.972 4.550 0.000 0.000 0.337 38 Y C 0.394 176.310 175.900 0.027 0.000 0.961 38 Y CA -0.890 57.242 58.100 0.053 0.000 1.186 38 Y CB 1.238 39.711 38.460 0.022 0.000 1.139 38 Y HN 0.191 nan 8.280 nan 0.000 0.494 39 R N 1.919 122.542 120.500 0.206 0.000 2.668 39 R HA 0.847 5.187 4.340 0.000 0.000 0.279 39 R C -0.002 176.359 176.300 0.102 0.000 0.976 39 R CA -0.758 55.385 56.100 0.070 0.000 0.978 39 R CB 1.872 32.126 30.300 -0.077 0.000 1.133 39 R HN 0.873 nan 8.270 nan 0.000 0.484 40 G N -0.043 108.788 108.800 0.052 0.000 2.351 40 G HA2 0.029 3.989 3.960 0.000 0.000 0.279 40 G HA3 0.029 3.989 3.960 0.000 0.000 0.279 40 G C -1.410 173.502 174.900 0.020 0.000 1.297 40 G CA -0.804 44.321 45.100 0.040 0.000 0.886 40 G HN 0.403 nan 8.290 nan 0.000 0.493 41 T N 0.986 115.542 114.554 0.003 0.000 2.795 41 T HA 0.471 4.822 4.350 0.000 0.000 0.282 41 T C -0.186 174.503 174.700 -0.018 0.000 0.980 41 T CA -0.243 61.855 62.100 -0.002 0.000 1.012 41 T CB 1.514 70.374 68.868 -0.014 0.000 0.936 41 T HN 0.712 nan 8.240 nan 0.000 0.457 42 L N 6.403 127.627 121.223 0.002 0.000 2.404 42 L HA 0.258 4.598 4.340 0.000 0.000 0.277 42 L C 1.161 178.015 176.870 -0.026 0.000 1.184 42 L CA 0.394 55.226 54.840 -0.012 0.000 1.013 42 L CB -0.688 41.382 42.059 0.018 0.000 1.318 42 L HN 0.564 nan 8.230 nan 0.000 0.435 43 V N 2.650 122.526 119.914 -0.063 0.000 2.261 43 V HA -0.127 3.993 4.120 0.000 0.000 0.246 43 V C 1.306 177.375 176.094 -0.041 0.000 1.047 43 V CA 1.854 64.119 62.300 -0.058 0.000 1.015 43 V CB -0.405 31.366 31.823 -0.088 0.000 0.642 43 V HN 0.955 nan 8.190 nan 0.000 0.446 44 S N -2.726 112.940 115.700 -0.055 0.000 2.776 44 S HA 0.743 5.213 4.470 0.000 0.000 0.292 44 S C -0.774 173.813 174.600 -0.021 0.000 1.187 44 S CA -0.377 57.809 58.200 -0.023 0.000 0.834 44 S CB 2.745 65.944 63.200 -0.001 0.000 1.199 44 S HN 0.233 nan 8.310 nan 0.000 0.514 45 T N 1.231 115.783 114.554 -0.002 0.000 3.094 45 T HA 0.429 4.779 4.350 0.000 0.000 0.373 45 T C -1.999 172.694 174.700 -0.010 0.000 1.806 45 T CA -0.604 61.495 62.100 -0.002 0.000 1.107 45 T CB 1.392 70.248 68.868 -0.021 0.000 1.632 45 T HN 0.938 nan 8.240 nan 0.000 0.488 46 D N 0.611 121.008 120.400 -0.006 0.000 2.726 46 D HA 0.346 4.986 4.640 0.000 0.000 0.241 46 D C 0.280 176.522 176.300 -0.096 0.000 1.150 46 D CA -0.547 53.449 54.000 -0.007 0.000 1.089 46 D CB 0.495 41.330 40.800 0.058 0.000 1.260 46 D HN 0.297 nan 8.370 nan 0.000 0.637 47 N N -1.479 117.221 118.700 -0.001 0.000 2.336 47 N HA 0.002 4.743 4.740 0.000 0.000 0.189 47 N C 0.001 175.609 175.510 0.164 0.000 1.113 47 N CA 0.105 53.136 53.050 -0.032 0.000 0.858 47 N CB 0.145 38.691 38.487 0.097 0.000 0.970 47 N HN 0.312 nan 8.380 nan 0.000 0.471 48 Y N -0.405 119.928 120.300 0.056 0.000 2.485 48 Y HA 0.176 4.727 4.550 0.000 0.000 0.260 48 Y C -0.171 175.959 175.900 0.384 0.000 1.173 48 Y CA -0.496 57.748 58.100 0.239 0.000 1.252 48 Y CB -0.265 38.279 38.460 0.139 0.000 1.123 48 Y HN -0.144 nan 8.280 nan 0.000 0.524 49 F N -0.874 119.158 119.950 0.137 0.000 3.080 49 F HA -0.310 4.217 4.527 0.000 0.000 0.292 49 F C -0.110 175.760 175.800 0.117 0.000 0.891 49 F CA 0.135 58.197 58.000 0.103 0.000 1.086 49 F CB -1.894 37.129 39.000 0.038 0.000 1.095 49 F HN 0.073 nan 8.300 nan 0.000 0.633 50 N N 1.215 120.041 118.700 0.209 0.000 2.443 50 N HA 0.835 5.575 4.740 0.000 0.000 0.295 50 N C -0.610 174.968 175.510 0.114 0.000 1.076 50 N CA -0.446 52.713 53.050 0.183 0.000 0.919 50 N CB 1.820 40.427 38.487 0.199 0.000 1.176 50 N HN 0.167 nan 8.380 nan 0.000 0.487 51 L N -0.427 120.847 121.223 0.086 0.000 2.482 51 L HA 0.463 4.803 4.340 0.000 0.000 0.263 51 L C -0.187 176.624 176.870 -0.099 0.000 0.957 51 L CA -0.751 54.095 54.840 0.011 0.000 0.836 51 L CB 1.748 43.819 42.059 0.021 0.000 1.324 51 L HN 0.341 nan 8.230 nan 0.000 0.406 52 Q N 2.325 121.992 119.800 -0.221 0.000 2.377 52 Q HA 0.574 4.915 4.340 0.000 0.000 0.249 52 Q C -1.452 174.311 176.000 -0.395 0.000 1.005 52 Q CA -0.583 54.864 55.803 -0.592 0.000 0.912 52 Q CB 1.248 29.652 28.738 -0.555 0.000 1.223 52 Q HN 0.730 nan 8.270 nan 0.000 0.459 53 L N 4.159 125.164 121.223 -0.362 0.000 2.331 53 L HA 0.491 4.832 4.340 0.000 0.000 0.275 53 L C -0.711 176.050 176.870 -0.182 0.000 1.022 53 L CA -0.340 54.384 54.840 -0.193 0.000 0.812 53 L CB 1.711 43.697 42.059 -0.121 0.000 1.257 53 L HN 0.583 nan 8.230 nan 0.000 0.435 54 N N 2.667 121.304 118.700 -0.104 0.000 2.361 54 N HA 0.246 4.986 4.740 0.000 0.000 0.302 54 N C -0.900 174.596 175.510 -0.024 0.000 1.074 54 N CA -0.174 52.835 53.050 -0.068 0.000 0.850 54 N CB 1.312 39.768 38.487 -0.053 0.000 1.228 54 N HN 0.658 nan 8.380 nan 0.000 0.491 55 E N -0.143 120.052 120.200 -0.008 0.000 2.230 55 E HA -0.210 4.140 4.350 0.000 0.000 0.206 55 E C -0.857 175.769 176.600 0.042 0.000 1.309 55 E CA 0.243 56.655 56.400 0.020 0.000 0.697 55 E CB -0.989 28.725 29.700 0.023 0.000 1.146 55 E HN 0.611 nan 8.360 nan 0.000 0.363 56 A N 1.972 124.813 122.820 0.035 0.000 2.388 56 A HA 0.377 4.698 4.320 0.000 0.000 0.257 56 A C 0.203 177.869 177.584 0.136 0.000 1.095 56 A CA 0.076 52.156 52.037 0.072 0.000 0.791 56 A CB 0.741 19.745 19.000 0.008 0.000 1.029 56 A HN 0.360 nan 8.150 nan 0.000 0.489 57 E N 1.429 121.771 120.200 0.237 0.000 2.246 57 E HA 0.285 4.635 4.350 0.000 0.000 0.266 57 E C -0.866 175.963 176.600 0.383 0.000 0.880 57 E CA -0.417 56.147 56.400 0.274 0.000 0.762 57 E CB 1.231 31.153 29.700 0.370 0.000 1.180 57 E HN 0.772 nan 8.360 nan 0.000 0.416 58 E N 3.595 123.926 120.200 0.218 0.000 2.313 58 E HA 0.253 4.604 4.350 0.000 0.000 0.276 58 E C -1.356 175.166 176.600 -0.131 0.000 1.031 58 E CA -0.231 56.270 56.400 0.168 0.000 0.857 58 E CB 0.607 30.402 29.700 0.158 0.000 1.040 58 E HN 0.278 nan 8.360 nan 0.000 0.408 59 F N 2.750 122.610 119.950 -0.149 0.000 2.539 59 F HA 0.329 4.856 4.527 0.000 0.000 0.318 59 F C -0.706 174.939 175.800 -0.258 0.000 1.135 59 F CA -0.715 57.194 58.000 -0.152 0.000 0.915 59 F CB 1.953 40.894 39.000 -0.100 0.000 1.176 59 F HN 0.138 nan 8.300 nan 0.000 0.440 60 V N 3.466 123.251 119.914 -0.216 0.000 2.407 60 V HA 0.584 4.704 4.120 0.000 0.000 0.291 60 V C 0.391 176.417 176.094 -0.114 0.000 1.018 60 V CA -0.547 61.588 62.300 -0.276 0.000 0.842 60 V CB 1.149 32.587 31.823 -0.642 0.000 0.996 60 V HN 1.025 nan 8.190 nan 0.000 0.426 61 A N 3.944 126.728 122.820 -0.061 0.000 2.799 61 A HA -0.073 4.247 4.320 0.000 0.000 0.274 61 A C 1.658 179.263 177.584 0.035 0.000 1.393 61 A CA 1.550 53.580 52.037 -0.011 0.000 0.909 61 A CB -1.590 17.407 19.000 -0.005 0.000 1.012 61 A HN 2.658 nan 8.150 nan 0.000 0.653 62 G N -3.572 105.274 108.800 0.077 0.000 2.142 62 G HA2 0.127 4.087 3.960 0.000 0.000 0.225 62 G HA3 0.127 4.087 3.960 0.000 0.000 0.225 62 G C 0.026 175.064 174.900 0.230 0.000 1.015 62 G CA 0.366 45.582 45.100 0.193 0.000 0.716 62 G HN 1.766 nan 8.290 nan 0.000 0.508 63 V N 0.624 120.606 119.914 0.114 0.000 2.495 63 V HA 0.708 4.828 4.120 0.000 0.000 0.298 63 V C 0.899 176.910 176.094 -0.139 0.000 1.031 63 V CA -0.104 62.233 62.300 0.061 0.000 0.871 63 V CB 1.770 33.657 31.823 0.107 0.000 0.988 63 V HN 0.695 nan 8.190 nan 0.000 0.432 64 S N 3.576 119.077 115.700 -0.331 0.000 2.533 64 S HA 0.150 4.620 4.470 0.000 0.000 0.282 64 S C 0.418 174.940 174.600 -0.130 0.000 1.304 64 S CA -0.000 57.823 58.200 -0.627 0.000 1.063 64 S CB -0.106 62.790 63.200 -0.507 0.000 0.881 64 S HN 0.826 nan 8.310 nan 0.000 0.493 65 H N 3.457 122.321 119.070 -0.343 0.000 2.481 65 H HA 0.380 4.936 4.556 0.000 0.000 0.273 65 H C 1.003 176.261 175.328 -0.116 0.000 1.145 65 H CA -0.173 55.776 56.048 -0.165 0.000 0.964 65 H CB 0.069 29.765 29.762 -0.109 0.000 1.722 65 H HN 1.030 nan 8.280 nan 0.000 0.573 66 G N 0.530 109.304 108.800 -0.043 0.000 2.566 66 G HA2 -0.208 3.752 3.960 0.000 0.000 0.599 66 G HA3 -0.208 3.752 3.960 0.000 0.000 0.599 66 G C -0.664 174.244 174.900 0.014 0.000 1.292 66 G CA -0.839 44.253 45.100 -0.014 0.000 0.922 66 G HN 0.167 nan 8.290 nan 0.000 0.514 67 T N 0.992 115.566 114.554 0.034 0.000 2.792 67 T HA 0.657 5.007 4.350 0.000 0.000 0.280 67 T C 0.526 175.258 174.700 0.053 0.000 0.990 67 T CA -0.319 61.814 62.100 0.055 0.000 0.960 67 T CB 1.198 70.093 68.868 0.045 0.000 0.939 67 T HN 0.631 nan 8.240 nan 0.000 0.439 68 L N 1.318 122.578 121.223 0.062 0.000 2.376 68 L HA 0.749 5.089 4.340 0.000 0.000 0.267 68 L C 1.530 178.420 176.870 0.033 0.000 1.035 68 L CA -0.904 53.962 54.840 0.044 0.000 0.800 68 L CB 0.647 42.726 42.059 0.033 0.000 1.290 68 L HN 0.759 nan 8.230 nan 0.000 0.462 69 G N -0.792 108.025 108.800 0.027 0.000 3.197 69 G HA2 0.114 4.074 3.960 0.000 0.000 0.167 69 G HA3 0.114 4.074 3.960 0.000 0.000 0.167 69 G C -0.125 174.779 174.900 0.007 0.000 1.914 69 G CA -0.244 44.872 45.100 0.025 0.000 0.956 69 G HN 0.492 nan 8.290 nan 0.000 0.480 70 E N 0.633 120.844 120.200 0.019 0.000 2.283 70 E HA 0.421 4.772 4.350 0.000 0.000 0.278 70 E C -0.197 176.403 176.600 0.000 0.000 1.027 70 E CA -0.125 56.260 56.400 -0.025 0.000 0.843 70 E CB 1.743 31.467 29.700 0.039 0.000 1.062 70 E HN 0.473 nan 8.360 nan 0.000 0.401 71 I N -1.485 119.011 120.570 -0.124 0.000 2.828 71 I HA 0.550 4.720 4.170 0.000 0.000 0.302 71 I C -1.061 174.960 176.117 -0.160 0.000 1.101 71 I CA -1.081 60.197 61.300 -0.036 0.000 1.031 71 I CB 1.664 39.583 38.000 -0.134 0.000 1.231 71 I HN 0.110 nan 8.210 nan 0.000 0.427 72 F N 5.006 124.925 119.950 -0.052 0.000 2.434 72 F HA 0.583 5.110 4.527 0.000 0.000 0.355 72 F C -0.017 175.767 175.800 -0.026 0.000 1.115 72 F CA -0.486 57.498 58.000 -0.026 0.000 1.010 72 F CB 1.416 40.410 39.000 -0.011 0.000 1.234 72 F HN 0.270 nan 8.300 nan 0.000 0.439 73 I N 3.659 124.274 120.570 0.076 0.000 2.499 73 I HA 0.372 4.542 4.170 0.000 0.000 0.296 73 I C 0.308 176.493 176.117 0.113 0.000 0.992 73 I CA -0.864 60.469 61.300 0.055 0.000 1.297 73 I CB 1.035 39.043 38.000 0.012 0.000 1.410 73 I HN 0.369 nan 8.210 nan 0.000 0.507 74 R N 3.372 123.944 120.500 0.119 0.000 2.294 74 R HA 0.370 4.710 4.340 0.000 0.000 0.319 74 R C 0.986 177.372 176.300 0.142 0.000 0.984 74 R CA 0.214 56.399 56.100 0.142 0.000 0.861 74 R CB 1.588 31.969 30.300 0.135 0.000 1.104 74 R HN 0.949 nan 8.270 nan 0.000 0.451 75 S N 3.760 119.561 115.700 0.168 0.000 2.412 75 S HA -0.353 4.117 4.470 0.000 0.000 0.246 75 S C 1.465 176.126 174.600 0.102 0.000 1.073 75 S CA 2.536 60.832 58.200 0.161 0.000 1.186 75 S CB -0.679 62.639 63.200 0.196 0.000 1.084 75 S HN 0.797 nan 8.310 nan 0.000 0.434 76 N N 1.622 120.379 118.700 0.095 0.000 2.036 76 N HA -0.179 4.561 4.740 0.000 0.000 0.199 76 N C 1.062 176.621 175.510 0.082 0.000 1.036 76 N CA 1.461 54.553 53.050 0.070 0.000 0.870 76 N CB -0.481 38.056 38.487 0.083 0.000 1.055 76 N HN 0.633 nan 8.380 nan 0.000 0.436 77 N N 1.012 119.786 118.700 0.123 0.000 2.635 77 N HA -0.048 4.692 4.740 0.000 0.000 0.191 77 N C -0.275 175.223 175.510 -0.020 0.000 1.155 77 N CA 0.426 53.557 53.050 0.136 0.000 0.927 77 N CB 0.043 38.662 38.487 0.219 0.000 0.976 77 N HN 0.088 nan 8.380 nan 0.000 0.448 78 V N 1.513 121.426 119.914 -0.002 0.000 2.472 78 V HA 0.125 4.246 4.120 0.000 0.000 0.290 78 V C 1.114 177.168 176.094 -0.067 0.000 1.037 78 V CA -0.604 61.669 62.300 -0.045 0.000 0.908 78 V CB 2.108 33.948 31.823 0.028 0.000 0.985 78 V HN -0.034 nan 8.190 nan 0.000 0.454 79 L N 5.018 126.151 121.223 -0.151 0.000 2.130 79 L HA 0.328 4.668 4.340 0.000 0.000 0.200 79 L C 0.153 177.024 176.870 0.002 0.000 1.075 79 L CA 1.463 56.228 54.840 -0.125 0.000 0.768 79 L CB -0.005 41.895 42.059 -0.265 0.000 0.933 79 L HN 0.798 nan 8.230 nan 0.000 0.451 80 Y N -2.600 117.697 120.300 -0.005 0.000 2.713 80 Y HA 0.645 5.195 4.550 0.000 0.000 0.335 80 Y C -1.315 174.601 175.900 0.027 0.000 1.222 80 Y CA -2.511 55.602 58.100 0.021 0.000 1.061 80 Y CB 0.227 38.693 38.460 0.011 0.000 1.314 80 Y HN -0.115 nan 8.280 nan 0.000 0.453 81 I N 2.548 123.368 120.570 0.417 0.000 2.509 81 I HA 0.728 4.898 4.170 0.000 0.000 0.293 81 I C -0.788 175.475 176.117 0.244 0.000 1.020 81 I CA -1.089 60.378 61.300 0.278 0.000 1.088 81 I CB 2.366 40.472 38.000 0.177 0.000 1.267 81 I HN 0.821 nan 8.210 nan 0.000 0.430 82 R N 2.904 123.513 120.500 0.181 0.000 2.808 82 R HA 0.567 4.907 4.340 0.000 0.000 0.272 82 R C -1.117 175.194 176.300 0.017 0.000 0.995 82 R CA -0.966 55.169 56.100 0.058 0.000 0.917 82 R CB 1.846 32.167 30.300 0.035 0.000 1.217 82 R HN 0.559 nan 8.270 nan 0.000 0.471 83 E N 2.560 122.742 120.200 -0.029 0.000 2.223 83 E HA 0.157 4.507 4.350 0.000 0.000 0.282 83 E C -0.722 175.867 176.600 -0.017 0.000 1.046 83 E CA -0.595 55.785 56.400 -0.034 0.000 0.857 83 E CB 0.820 30.471 29.700 -0.081 0.000 1.055 83 E HN 0.466 nan 8.360 nan 0.000 0.409 84 L N 7.417 128.638 121.223 -0.004 0.000 2.418 84 L HA 0.222 4.562 4.340 0.000 0.000 0.274 84 L C -1.643 175.222 176.870 -0.008 0.000 1.135 84 L CA -1.892 52.938 54.840 -0.016 0.000 0.870 84 L CB 0.231 42.272 42.059 -0.030 0.000 1.154 84 L HN 0.553 nan 8.230 nan 0.000 0.462 85 P HA -0.076 nan 4.420 nan 0.000 0.263 85 P C -0.481 176.817 177.300 -0.004 0.000 1.168 85 P CA 0.164 63.256 63.100 -0.013 0.000 0.759 85 P CB 0.330 32.018 31.700 -0.020 0.000 0.782 86 N N 0.000 118.701 118.700 0.001 0.000 0.000 86 N HA 0.000 4.740 4.740 0.000 0.000 0.000 86 N CA 0.000 53.053 53.050 0.005 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