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 1fe0_1_A DATA FIRST_RESID 2 DATA SEQUENCE PKHEFSVDMT CGGCAEAVSR VLNKLGGVKY DIDLPNKKVC IESEHSMDTL DATA SEQUENCE LATLKKTGKT VSYLGL 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.204 177.300 -0.159 0.000 1.155 2 P CA 0.000 63.026 63.100 -0.124 0.000 0.800 2 P CB 0.000 31.616 31.700 -0.141 0.000 0.726 3 K N 2.778 123.061 120.400 -0.194 0.000 2.464 3 K HA 0.342 4.662 4.320 0.000 0.000 0.252 3 K C -0.586 175.922 176.600 -0.153 0.000 1.000 3 K CA -0.653 55.573 56.287 -0.101 0.000 0.951 3 K CB 0.412 32.890 32.500 -0.036 0.000 1.183 3 K HN 0.515 nan 8.250 nan 0.000 0.445 4 H N 2.137 121.273 119.070 0.111 0.000 2.511 4 H HA 0.126 4.682 4.556 -0.000 0.000 0.346 4 H C -0.670 174.625 175.328 -0.055 0.000 1.128 4 H CA -0.141 55.935 56.048 0.046 0.000 1.342 4 H CB 1.724 31.636 29.762 0.251 0.000 1.470 4 H HN 0.633 nan 8.280 nan 0.000 0.546 5 E N 2.508 122.547 120.200 -0.268 0.000 2.199 5 E HA 0.377 4.727 4.350 0.000 0.000 0.265 5 E C -1.490 174.833 176.600 -0.461 0.000 0.882 5 E CA -0.519 55.755 56.400 -0.210 0.000 0.759 5 E CB 0.965 30.550 29.700 -0.191 0.000 1.148 5 E HN 0.276 nan 8.360 nan 0.000 0.412 6 F N 1.470 121.404 119.950 -0.027 0.000 2.577 6 F HA 0.375 4.902 4.527 0.000 0.000 0.318 6 F C 0.260 176.054 175.800 -0.010 0.000 1.065 6 F CA -0.917 57.081 58.000 -0.004 0.000 0.929 6 F CB 2.270 41.303 39.000 0.056 0.000 1.237 6 F HN 0.269 nan 8.300 nan 0.000 0.468 7 S N 1.694 117.509 115.700 0.191 0.000 2.438 7 S HA 0.745 5.215 4.470 0.000 0.000 0.293 7 S C -1.236 173.434 174.600 0.117 0.000 1.141 7 S CA -0.396 57.868 58.200 0.107 0.000 1.080 7 S CB 0.431 63.669 63.200 0.063 0.000 0.978 7 S HN 0.419 nan 8.310 nan 0.000 0.479 8 V N 4.928 124.887 119.914 0.075 0.000 2.525 8 V HA 0.310 4.430 4.120 0.000 0.000 0.299 8 V C -0.341 175.767 176.094 0.023 0.000 1.034 8 V CA -0.967 61.357 62.300 0.040 0.000 0.863 8 V CB 1.804 33.633 31.823 0.010 0.000 0.999 8 V HN 0.870 nan 8.190 nan 0.000 0.423 9 D N 5.497 125.907 120.400 0.016 0.000 2.541 9 D HA 0.184 4.824 4.640 0.000 0.000 0.231 9 D C 0.004 176.306 176.300 0.003 0.000 1.163 9 D CA 0.292 54.298 54.000 0.011 0.000 1.077 9 D CB 0.045 40.850 40.800 0.010 0.000 1.110 9 D HN 0.428 nan 8.370 nan 0.000 0.499 10 M N 0.756 120.358 119.600 0.004 0.000 2.264 10 M HA 0.204 4.684 4.480 0.000 0.000 0.352 10 M C 1.097 177.399 176.300 0.003 0.000 1.173 10 M CA -0.350 54.950 55.300 0.000 0.000 1.075 10 M CB 1.829 34.429 32.600 0.001 0.000 1.621 10 M HN 0.070 nan 8.290 nan 0.000 0.457 11 T N -2.278 112.277 114.554 0.002 0.000 3.170 11 T HA 0.399 4.749 4.350 0.000 0.000 0.288 11 T C -0.054 174.648 174.700 0.003 0.000 0.992 11 T CA -0.517 61.585 62.100 0.003 0.000 0.909 11 T CB -0.481 68.388 68.868 0.002 0.000 1.133 11 T HN 0.884 nan 8.240 nan 0.000 0.530 12 C N -1.818 117.483 119.300 0.003 0.000 3.275 12 C HA 0.837 5.297 4.460 0.000 0.000 0.340 12 C C 1.979 176.972 174.990 0.005 0.000 1.366 12 C CA -0.193 58.827 59.018 0.004 0.000 1.227 12 C CB 0.962 28.703 27.740 0.002 0.000 1.512 12 C HN 0.279 nan 8.230 nan 0.000 0.461 13 G N 0.831 109.635 108.800 0.007 0.000 2.450 13 G HA2 0.152 4.113 3.960 0.000 0.000 0.220 13 G HA3 0.152 4.113 3.960 0.000 0.000 0.220 13 G C 1.469 176.373 174.900 0.007 0.000 1.130 13 G CA 1.510 46.616 45.100 0.009 0.000 0.760 13 G HN 1.772 nan 8.290 nan 0.000 0.557 14 G N -0.015 108.787 108.800 0.003 0.000 2.432 14 G HA2 -0.235 3.725 3.960 0.000 0.000 0.219 14 G HA3 -0.235 3.725 3.960 0.000 0.000 0.219 14 G C 1.819 176.716 174.900 -0.005 0.000 1.135 14 G CA 1.244 46.344 45.100 -0.000 0.000 0.767 14 G HN 0.456 nan 8.290 nan 0.000 0.550 15 C N 0.633 119.929 119.300 -0.006 0.000 2.446 15 C HA 0.221 4.681 4.460 0.000 0.000 0.277 15 C C 3.515 178.495 174.990 -0.016 0.000 1.275 15 C CA 0.847 59.857 59.018 -0.012 0.000 1.727 15 C CB -0.813 26.922 27.740 -0.009 0.000 2.010 15 C HN 0.570 nan 8.230 nan 0.000 0.486 16 A N 0.107 122.924 122.820 -0.006 0.000 1.898 16 A HA -0.212 4.108 4.320 0.000 0.000 0.216 16 A C 2.078 179.659 177.584 -0.006 0.000 1.181 16 A CA 1.831 53.866 52.037 -0.003 0.000 0.620 16 A CB -0.648 18.362 19.000 0.017 0.000 0.819 16 A HN 0.708 nan 8.150 nan 0.000 0.442 17 E N -0.068 120.133 120.200 0.002 0.000 2.110 17 E HA -0.118 4.232 4.350 0.000 0.000 0.193 17 E C 2.079 178.670 176.600 -0.015 0.000 0.988 17 E CA 1.026 57.430 56.400 0.006 0.000 0.804 17 E CB -0.252 29.454 29.700 0.010 0.000 0.745 17 E HN 0.539 nan 8.360 nan 0.000 0.458 18 A N 0.358 123.162 122.820 -0.026 0.000 1.933 18 A HA -0.135 4.185 4.320 0.000 0.000 0.218 18 A C 2.383 179.924 177.584 -0.072 0.000 1.175 18 A CA 1.400 53.412 52.037 -0.041 0.000 0.628 18 A CB -0.604 18.374 19.000 -0.037 0.000 0.814 18 A HN 0.229 nan 8.150 nan 0.000 0.444 19 V N -0.491 119.369 119.914 -0.089 0.000 2.343 19 V HA -0.209 3.911 4.120 0.000 0.000 0.247 19 V C 2.813 178.771 176.094 -0.227 0.000 1.051 19 V CA 2.282 64.491 62.300 -0.152 0.000 1.036 19 V CB -0.727 31.009 31.823 -0.146 0.000 0.654 19 V HN 0.669 nan 8.190 nan 0.000 0.451 20 S N -0.450 115.146 115.700 -0.174 0.000 2.370 20 S HA -0.225 4.245 4.470 0.000 0.000 0.226 20 S C 2.178 176.726 174.600 -0.086 0.000 1.033 20 S CA 1.662 59.763 58.200 -0.166 0.000 1.011 20 S CB -0.223 63.019 63.200 0.070 0.000 0.852 20 S HN 0.571 nan 8.310 nan 0.000 0.457 21 R N 0.373 120.841 120.500 -0.053 0.000 2.075 21 R HA -0.051 4.289 4.340 0.000 0.000 0.232 21 R C 2.450 178.718 176.300 -0.054 0.000 1.126 21 R CA 1.670 57.753 56.100 -0.028 0.000 0.963 21 R CB -0.739 29.549 30.300 -0.021 0.000 0.858 21 R HN 0.578 nan 8.270 nan 0.000 0.435 22 V N -0.990 118.868 119.914 -0.094 0.000 2.515 22 V HA -0.121 3.999 4.120 0.000 0.000 0.250 22 V C 2.019 178.039 176.094 -0.124 0.000 1.058 22 V CA 1.470 63.709 62.300 -0.103 0.000 1.064 22 V CB -0.634 31.117 31.823 -0.119 0.000 0.675 22 V HN 0.189 nan 8.190 nan 0.000 0.461 23 L N 0.632 121.745 121.223 -0.183 0.000 2.109 23 L HA -0.078 4.262 4.340 0.000 0.000 0.207 23 L C 2.618 179.473 176.870 -0.024 0.000 1.086 23 L CA 2.110 56.838 54.840 -0.186 0.000 0.760 23 L CB -0.828 40.951 42.059 -0.467 0.000 0.910 23 L HN 0.420 nan 8.230 nan 0.000 0.437 24 N N -0.018 118.697 118.700 0.023 0.000 2.188 24 N HA -0.222 4.518 4.740 0.000 0.000 0.184 24 N C 1.849 177.387 175.510 0.047 0.000 1.018 24 N CA 0.845 53.953 53.050 0.098 0.000 0.858 24 N CB 0.031 38.579 38.487 0.101 0.000 0.989 24 N HN 0.257 nan 8.380 nan 0.000 0.426 25 K N 1.102 121.505 120.400 0.005 0.000 2.097 25 K HA -0.128 4.192 4.320 0.000 0.000 0.205 25 K C 2.064 178.657 176.600 -0.012 0.000 1.050 25 K CA 0.763 57.046 56.287 -0.006 0.000 0.938 25 K CB -0.068 32.416 32.500 -0.026 0.000 0.718 25 K HN 0.051 nan 8.250 nan 0.000 0.442 26 L N 0.527 121.726 121.223 -0.039 0.000 2.046 26 L HA 0.041 4.381 4.340 0.000 0.000 0.208 26 L C 0.708 177.591 176.870 0.022 0.000 1.077 26 L CA 2.122 56.914 54.840 -0.079 0.000 0.747 26 L CB -0.779 41.175 42.059 -0.175 0.000 0.896 26 L HN 0.466 nan 8.230 nan 0.000 0.432 27 G N -2.088 106.763 108.800 0.084 0.000 2.814 27 G HA2 0.252 4.212 3.960 0.000 0.000 0.677 27 G HA3 0.252 4.212 3.960 0.000 0.000 0.677 27 G C 0.658 175.714 174.900 0.259 0.000 1.429 27 G CA -0.417 44.771 45.100 0.148 0.000 0.868 27 G HN 1.540 nan 8.290 nan 0.000 0.553 28 G N -2.431 106.474 108.800 0.175 0.000 2.246 28 G HA2 0.276 4.237 3.960 0.000 0.000 0.273 28 G HA3 0.276 4.237 3.960 0.000 0.000 0.273 28 G C 0.773 175.768 174.900 0.160 0.000 1.055 28 G CA 1.385 46.559 45.100 0.124 0.000 0.851 28 G HN 2.523 nan 8.290 nan 0.000 0.500 29 V N -3.906 116.123 119.914 0.192 0.000 2.876 29 V HA 0.921 5.041 4.120 0.000 0.000 0.312 29 V C -0.272 175.931 176.094 0.181 0.000 1.085 29 V CA -1.388 61.053 62.300 0.235 0.000 0.945 29 V CB 2.273 34.291 31.823 0.325 0.000 1.017 29 V HN 0.455 nan 8.190 nan 0.000 0.428 30 K N 2.860 123.354 120.400 0.157 0.000 2.376 30 K HA 0.704 5.024 4.320 0.000 0.000 0.257 30 K C -1.758 174.906 176.600 0.106 0.000 0.939 30 K CA -0.595 55.703 56.287 0.017 0.000 0.809 30 K CB 1.833 34.341 32.500 0.013 0.000 1.121 30 K HN 0.978 nan 8.250 nan 0.000 0.425 31 Y N 0.312 120.647 120.300 0.058 0.000 2.655 31 Y HA 0.530 5.080 4.550 -0.000 0.000 0.336 31 Y C -1.732 174.197 175.900 0.048 0.000 1.154 31 Y CA -1.376 56.762 58.100 0.064 0.000 1.055 31 Y CB 1.296 39.794 38.460 0.064 0.000 1.295 31 Y HN 0.521 nan 8.280 nan 0.000 0.465 32 D N 1.203 121.775 120.400 0.287 0.000 2.934 32 D HA 0.488 5.128 4.640 0.000 0.000 0.230 32 D C -1.342 175.084 176.300 0.210 0.000 1.204 32 D CA -0.280 53.833 54.000 0.187 0.000 0.873 32 D CB 2.699 43.554 40.800 0.091 0.000 1.645 32 D HN 0.710 nan 8.370 nan 0.000 0.502 33 I N 0.962 121.640 120.570 0.179 0.000 2.433 33 I HA 0.206 4.376 4.170 0.000 0.000 0.292 33 I C -0.576 175.589 176.117 0.079 0.000 1.001 33 I CA -0.708 60.665 61.300 0.122 0.000 1.119 33 I CB 2.038 40.103 38.000 0.109 0.000 1.289 33 I HN 0.305 nan 8.210 nan 0.000 0.438 34 D N 6.187 126.624 120.400 0.062 0.000 2.460 34 D HA 0.149 4.789 4.640 0.000 0.000 0.232 34 D C 0.385 176.706 176.300 0.035 0.000 1.079 34 D CA -0.482 53.544 54.000 0.044 0.000 0.864 34 D CB 1.710 42.534 40.800 0.039 0.000 1.048 34 D HN 0.365 nan 8.370 nan 0.000 0.523 35 L N 6.862 128.103 121.223 0.030 0.000 2.005 35 L HA 0.113 4.453 4.340 0.000 0.000 0.207 35 L C -1.023 175.858 176.870 0.018 0.000 1.072 35 L CA 1.716 56.570 54.840 0.022 0.000 0.744 35 L CB -1.245 40.825 42.059 0.019 0.000 0.895 35 L HN 0.300 nan 8.230 nan 0.000 0.433 36 P HA -0.135 nan 4.420 nan 0.000 0.216 36 P C 0.762 178.070 177.300 0.013 0.000 1.153 36 P CA 1.564 64.672 63.100 0.013 0.000 0.858 36 P CB -0.106 31.601 31.700 0.012 0.000 0.789 37 N N -1.245 117.465 118.700 0.016 0.000 2.336 37 N HA 0.042 4.782 4.740 0.000 0.000 0.189 37 N C -0.153 175.368 175.510 0.019 0.000 1.113 37 N CA 0.183 53.242 53.050 0.015 0.000 0.858 37 N CB -0.082 38.414 38.487 0.014 0.000 0.970 37 N HN 0.127 nan 8.380 nan 0.000 0.471 38 K N 0.707 121.120 120.400 0.022 0.000 3.148 38 K HA -0.197 4.123 4.320 0.000 0.000 0.267 38 K C -0.703 175.920 176.600 0.038 0.000 0.996 38 K CA 0.857 57.159 56.287 0.026 0.000 0.737 38 K CB -1.135 31.378 32.500 0.022 0.000 1.308 38 K HN 0.287 nan 8.250 nan 0.000 0.470 39 K N 0.246 120.673 120.400 0.044 0.000 2.375 39 K HA 0.598 4.918 4.320 0.000 0.000 0.249 39 K C -0.693 175.957 176.600 0.083 0.000 0.942 39 K CA -0.962 55.362 56.287 0.062 0.000 0.806 39 K CB 2.700 35.226 32.500 0.045 0.000 1.227 39 K HN -0.084 nan 8.250 nan 0.000 0.430 40 V N 2.013 122.004 119.914 0.129 0.000 2.525 40 V HA 0.283 4.403 4.120 0.000 0.000 0.299 40 V C -0.786 175.451 176.094 0.238 0.000 1.034 40 V CA -0.882 61.508 62.300 0.151 0.000 0.863 40 V CB 1.568 33.446 31.823 0.090 0.000 0.999 40 V HN 0.894 nan 8.190 nan 0.000 0.423 41 C N 6.277 125.705 119.300 0.212 0.000 2.355 41 C HA 0.747 5.207 4.460 0.000 0.000 0.332 41 C C -0.012 175.149 174.990 0.285 0.000 1.255 41 C CA -0.616 58.538 59.018 0.226 0.000 1.792 41 C CB 0.320 28.141 27.740 0.136 0.000 2.300 41 C HN 0.735 nan 8.230 nan 0.000 0.515 42 I N 2.309 123.086 120.570 0.345 0.000 2.499 42 I HA 0.379 4.549 4.170 0.000 0.000 0.288 42 I C -0.392 175.921 176.117 0.326 0.000 1.048 42 I CA -0.236 61.278 61.300 0.356 0.000 1.062 42 I CB 1.719 39.949 38.000 0.383 0.000 1.238 42 I HN 0.642 nan 8.210 nan 0.000 0.426 43 E N 4.938 125.281 120.200 0.239 0.000 2.129 43 E HA 0.631 4.981 4.350 0.000 0.000 0.268 43 E C -1.194 175.518 176.600 0.187 0.000 0.900 43 E CA -0.163 56.340 56.400 0.171 0.000 0.755 43 E CB 1.498 31.254 29.700 0.094 0.000 1.117 43 E HN 0.595 nan 8.360 nan 0.000 0.410 44 S N 2.868 118.693 115.700 0.208 0.000 2.611 44 S HA 0.168 4.638 4.470 0.000 0.000 0.268 44 S C -0.113 174.557 174.600 0.117 0.000 1.156 44 S CA -0.565 57.733 58.200 0.164 0.000 0.817 44 S CB 1.408 64.760 63.200 0.254 0.000 1.122 44 S HN 0.625 nan 8.310 nan 0.000 0.466 45 E N 0.328 120.516 120.200 -0.020 0.000 2.442 45 E HA 0.065 4.415 4.350 0.000 0.000 0.195 45 E C -0.109 176.468 176.600 -0.038 0.000 1.030 45 E CA 0.072 56.443 56.400 -0.048 0.000 0.869 45 E CB -0.016 29.610 29.700 -0.122 0.000 0.857 45 E HN 0.516 nan 8.360 nan 0.000 0.505 46 H N 1.273 120.391 119.070 0.081 0.000 2.852 46 H HA 0.014 4.570 4.556 0.000 0.000 0.362 46 H C 0.857 176.214 175.328 0.049 0.000 1.122 46 H CA 0.223 56.302 56.048 0.051 0.000 1.419 46 H CB 0.700 30.482 29.762 0.034 0.000 1.401 46 H HN 0.080 nan 8.280 nan 0.000 0.609 47 S N 1.628 117.420 115.700 0.153 0.000 2.600 47 S HA 0.019 4.489 4.470 0.000 0.000 0.265 47 S C 1.604 176.189 174.600 -0.026 0.000 1.325 47 S CA -0.510 57.728 58.200 0.063 0.000 1.002 47 S CB 0.922 64.144 63.200 0.037 0.000 0.921 47 S HN 0.689 nan 8.310 nan 0.000 0.554 48 M N 1.225 120.767 119.600 -0.097 0.000 2.082 48 M HA -0.163 4.317 4.480 0.000 0.000 0.258 48 M C 1.328 177.556 176.300 -0.119 0.000 1.071 48 M CA 2.205 57.370 55.300 -0.224 0.000 1.103 48 M CB -1.268 31.179 32.600 -0.254 0.000 1.307 48 M HN 0.766 nan 8.290 nan 0.000 0.409 49 D N -0.643 119.706 120.400 -0.085 0.000 2.123 49 D HA -0.155 4.485 4.640 0.000 0.000 0.196 49 D C 1.921 178.188 176.300 -0.055 0.000 0.992 49 D CA 2.129 56.094 54.000 -0.059 0.000 0.833 49 D CB -0.506 40.266 40.800 -0.046 0.000 0.954 49 D HN 0.478 nan 8.370 nan 0.000 0.455 50 T N 1.657 116.180 114.554 -0.051 0.000 2.674 50 T HA -0.092 4.258 4.350 0.000 0.000 0.265 50 T C 2.305 176.932 174.700 -0.122 0.000 1.039 50 T CA 0.605 62.658 62.100 -0.078 0.000 1.150 50 T CB -0.328 68.503 68.868 -0.062 0.000 0.864 50 T HN 0.117 nan 8.240 nan 0.000 0.427 51 L N 0.305 121.466 121.223 -0.104 0.000 2.042 51 L HA -0.081 4.259 4.340 0.000 0.000 0.210 51 L C 2.483 179.190 176.870 -0.272 0.000 1.076 51 L CA 0.840 55.577 54.840 -0.170 0.000 0.749 51 L CB -0.590 41.427 42.059 -0.070 0.000 0.893 51 L HN 0.213 nan 8.230 nan 0.000 0.432 52 L N 0.158 121.306 121.223 -0.125 0.000 2.046 52 L HA -0.141 4.199 4.340 0.000 0.000 0.208 52 L C 2.641 179.444 176.870 -0.112 0.000 1.077 52 L CA 2.000 56.793 54.840 -0.079 0.000 0.747 52 L CB -0.660 41.442 42.059 0.072 0.000 0.896 52 L HN 0.147 nan 8.230 nan 0.000 0.432 53 A N -1.789 120.974 122.820 -0.095 0.000 1.902 53 A HA -0.186 4.134 4.320 0.000 0.000 0.217 53 A C 2.258 179.773 177.584 -0.115 0.000 1.181 53 A CA 2.186 54.171 52.037 -0.087 0.000 0.623 53 A CB -1.150 17.806 19.000 -0.074 0.000 0.818 53 A HN 0.499 nan 8.150 nan 0.000 0.443 54 T N 0.468 114.930 114.554 -0.153 0.000 2.746 54 T HA -0.076 4.274 4.350 0.000 0.000 0.267 54 T C 1.793 176.385 174.700 -0.180 0.000 1.039 54 T CA 1.497 63.497 62.100 -0.167 0.000 1.142 54 T CB -0.339 68.408 68.868 -0.202 0.000 0.866 54 T HN 0.373 nan 8.240 nan 0.000 0.444 55 L N 0.325 121.408 121.223 -0.233 0.000 2.072 55 L HA -0.013 4.327 4.340 0.000 0.000 0.205 55 L C 2.751 179.535 176.870 -0.144 0.000 1.079 55 L CA 0.989 55.690 54.840 -0.232 0.000 0.752 55 L CB -0.407 41.437 42.059 -0.358 0.000 0.906 55 L HN 0.084 nan 8.230 nan 0.000 0.436 56 K N 0.710 121.041 120.400 -0.114 0.000 2.147 56 K HA -0.160 4.160 4.320 0.000 0.000 0.205 56 K C 1.949 178.512 176.600 -0.061 0.000 1.049 56 K CA 1.141 57.388 56.287 -0.067 0.000 0.936 56 K CB -0.152 32.321 32.500 -0.045 0.000 0.722 56 K HN 0.336 nan 8.250 nan 0.000 0.446 57 K N 0.549 120.905 120.400 -0.072 0.000 2.360 57 K HA -0.080 4.240 4.320 0.000 0.000 0.201 57 K C 1.934 178.500 176.600 -0.057 0.000 1.046 57 K CA 1.475 57.726 56.287 -0.060 0.000 0.945 57 K CB -0.162 32.299 32.500 -0.066 0.000 0.750 57 K HN 0.305 nan 8.250 nan 0.000 0.464 58 T N -2.696 111.818 114.554 -0.067 0.000 3.007 58 T HA 0.009 4.359 4.350 0.000 0.000 0.270 58 T C 1.527 176.201 174.700 -0.044 0.000 1.107 58 T CA 0.894 62.958 62.100 -0.060 0.000 1.118 58 T CB -0.076 68.749 68.868 -0.072 0.000 0.889 58 T HN 0.358 nan 8.240 nan 0.000 0.506 59 G N 1.034 109.810 108.800 -0.039 0.000 2.176 59 G HA2 -0.217 3.743 3.960 0.000 0.000 0.253 59 G HA3 -0.217 3.743 3.960 0.000 0.000 0.253 59 G C -0.028 174.858 174.900 -0.023 0.000 0.979 59 G CA 0.141 45.224 45.100 -0.028 0.000 0.641 59 G HN 0.684 nan 8.290 nan 0.000 0.530 60 K N 0.567 120.950 120.400 -0.029 0.000 2.087 60 K HA 0.535 4.855 4.320 0.000 0.000 0.255 60 K C 0.068 176.660 176.600 -0.012 0.000 0.988 60 K CA -0.386 55.888 56.287 -0.021 0.000 0.915 60 K CB 0.923 33.407 32.500 -0.028 0.000 1.043 60 K HN 0.056 nan 8.250 nan 0.000 0.457 61 T N 1.795 116.348 114.554 -0.001 0.000 2.779 61 T HA 0.204 4.554 4.350 0.000 0.000 0.296 61 T C -0.222 174.492 174.700 0.024 0.000 0.938 61 T CA -0.377 61.729 62.100 0.011 0.000 1.119 61 T CB 0.239 69.115 68.868 0.014 0.000 0.891 61 T HN 0.166 nan 8.240 nan 0.000 0.526 62 V N 3.415 123.352 119.914 0.038 0.000 2.735 62 V HA 0.812 4.932 4.120 0.000 0.000 0.310 62 V C -0.220 175.949 176.094 0.125 0.000 1.061 62 V CA -0.926 61.419 62.300 0.077 0.000 0.913 62 V CB 2.295 34.146 31.823 0.047 0.000 1.005 62 V HN 1.028 nan 8.190 nan 0.000 0.428 63 S N 2.753 118.564 115.700 0.185 0.000 2.541 63 S HA 0.665 5.135 4.470 0.000 0.000 0.271 63 S C -1.407 173.346 174.600 0.256 0.000 1.133 63 S CA -0.697 57.617 58.200 0.189 0.000 0.876 63 S CB 1.590 64.854 63.200 0.106 0.000 1.105 63 S HN 0.673 nan 8.310 nan 0.000 0.470 64 Y N 2.412 122.750 120.300 0.063 0.000 2.335 64 Y HA 0.508 5.058 4.550 0.000 0.000 0.331 64 Y C 0.582 176.407 175.900 -0.124 0.000 1.094 64 Y CA -0.630 57.390 58.100 -0.134 0.000 1.253 64 Y CB 0.702 39.075 38.460 -0.145 0.000 1.203 64 Y HN 0.765 nan 8.280 nan 0.000 0.508 65 L N 4.424 125.234 121.223 -0.689 0.000 2.425 65 L HA 0.460 4.800 4.340 0.000 0.000 0.215 65 L C 1.058 177.589 176.870 -0.566 0.000 1.065 65 L CA 0.587 55.153 54.840 -0.456 0.000 0.842 65 L CB -0.047 41.834 42.059 -0.296 0.000 1.033 65 L HN 0.899 nan 8.230 nan 0.000 0.474 66 G N -0.313 107.836 108.800 -1.085 0.000 2.339 66 G HA2 0.183 4.143 3.960 0.000 0.000 0.275 66 G HA3 0.183 4.143 3.960 0.000 0.000 0.275 66 G C -1.677 172.953 174.900 -0.451 0.000 1.323 66 G CA -0.837 43.889 45.100 -0.622 0.000 0.927 66 G HN -0.091 nan 8.290 nan 0.000 0.486 67 L N 0.000 121.122 121.223 -0.168 0.000 2.949 67 L HA 0.000 4.340 4.340 0.000 0.000 0.249 67 L CA 0.000 54.768 54.840 -0.119 0.000 0.813 67 L CB 0.000 42.021 42.059 -0.063 0.000 0.961 67 L HN 0.000 nan 8.230 nan 0.000 0.502