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 3oaq_1_S DATA FIRST_RESID 2 DATA SEQUENCE RSLKKGPFID LHLLKKVEKA VESGDKKPLR TWSRRSTIFP NMIGLTIAVH DATA SEQUENCE NGRQHVPVFV TDEMVGHKLG EFAPTRTYR 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.287 176.300 -0.021 0.000 0.893 2 R CA 0.000 56.086 56.100 -0.023 0.000 0.921 2 R CB 0.000 30.277 30.300 -0.039 0.000 0.687 3 S N -0.028 115.664 115.700 -0.013 0.000 6.019 3 S HA 0.155 4.625 4.470 0.000 0.000 0.113 3 S C 0.665 175.262 174.600 -0.004 0.000 1.136 3 S CA -0.008 58.185 58.200 -0.013 0.000 1.404 3 S CB -0.259 62.932 63.200 -0.017 0.000 2.048 3 S HN -0.002 nan 8.310 nan 0.000 0.602 4 L N 2.545 123.774 121.223 0.009 0.000 2.265 4 L HA 0.080 4.420 4.340 0.000 0.000 0.215 4 L C 1.195 178.078 176.870 0.022 0.000 1.117 4 L CA 1.663 56.516 54.840 0.022 0.000 0.782 4 L CB -0.802 41.292 42.059 0.058 0.000 0.914 4 L HN 0.437 nan 8.230 nan 0.000 0.441 5 K N -1.810 118.600 120.400 0.016 0.000 10.650 5 K HA -0.264 4.056 4.320 0.000 0.000 0.497 5 K C 0.480 177.092 176.600 0.020 0.000 0.451 5 K CA 1.805 58.100 56.287 0.013 0.000 1.788 5 K CB -1.234 31.270 32.500 0.008 0.000 0.796 5 K HN -0.049 nan 8.250 nan 0.000 1.210 6 K N 2.254 122.669 120.400 0.024 0.000 2.319 6 K HA 0.371 4.691 4.320 0.000 0.000 0.237 6 K C -0.317 176.311 176.600 0.048 0.000 1.113 6 K CA 0.795 57.099 56.287 0.029 0.000 1.072 6 K CB 0.736 33.250 32.500 0.023 0.000 1.734 6 K HN 0.686 nan 8.250 nan 0.000 0.429 7 G N 3.541 112.375 108.800 0.056 0.000 3.445 7 G HA2 -0.130 3.830 3.960 0.000 0.000 0.686 7 G HA3 -0.130 3.830 3.960 0.000 0.000 0.686 7 G C -2.733 172.242 174.900 0.126 0.000 1.113 7 G CA -1.210 43.941 45.100 0.084 0.000 0.974 7 G HN 0.199 nan 8.290 nan 0.000 0.492 8 P HA 0.544 nan 4.420 nan 0.000 0.272 8 P C -0.376 177.084 177.300 0.266 0.000 1.248 8 P CA -0.183 63.034 63.100 0.195 0.000 0.799 8 P CB 0.330 32.165 31.700 0.226 0.000 0.997 9 F N 0.915 120.915 119.950 0.083 0.000 2.561 9 F HA 0.637 5.164 4.527 0.000 0.000 0.313 9 F C -0.743 175.050 175.800 -0.011 0.000 1.126 9 F CA -0.749 57.270 58.000 0.032 0.000 0.918 9 F CB 1.039 40.046 39.000 0.012 0.000 1.199 9 F HN 0.211 nan 8.300 nan 0.000 0.444 10 I N 1.865 121.947 120.570 -0.815 0.000 2.994 10 I HA 0.531 4.701 4.170 0.000 0.000 0.306 10 I C -1.393 174.170 176.117 -0.924 0.000 1.195 10 I CA -0.905 59.996 61.300 -0.665 0.000 1.001 10 I CB 2.139 39.828 38.000 -0.519 0.000 1.244 10 I HN 0.312 nan 8.210 nan 0.000 0.437 11 D N 3.210 123.268 120.400 -0.571 0.000 2.372 11 D HA 0.273 4.913 4.640 0.000 0.000 0.243 11 D C 1.059 177.008 176.300 -0.584 0.000 1.121 11 D CA -0.056 53.604 54.000 -0.567 0.000 0.898 11 D CB 2.141 42.586 40.800 -0.592 0.000 1.202 11 D HN 0.584 nan 8.370 nan 0.000 0.428 12 L N 1.647 122.577 121.223 -0.489 0.000 2.005 12 L HA -0.197 4.143 4.340 0.000 0.000 0.207 12 L C 2.460 179.177 176.870 -0.255 0.000 1.072 12 L CA 0.941 55.599 54.840 -0.303 0.000 0.744 12 L CB -0.534 41.437 42.059 -0.147 0.000 0.895 12 L HN 0.581 nan 8.230 nan 0.000 0.433 13 H N -0.459 118.587 119.070 -0.039 0.000 2.426 13 H HA -0.233 4.323 4.556 0.000 0.000 0.298 13 H C 2.154 177.473 175.328 -0.016 0.000 1.107 13 H CA 1.648 57.690 56.048 -0.010 0.000 1.298 13 H CB -0.467 29.310 29.762 0.026 0.000 1.377 13 H HN 0.297 nan 8.280 nan 0.000 0.519 14 L N 0.911 122.044 121.223 -0.150 0.000 2.131 14 L HA -0.012 4.328 4.340 0.000 0.000 0.206 14 L C 2.384 179.180 176.870 -0.124 0.000 1.087 14 L CA 0.903 55.708 54.840 -0.058 0.000 0.767 14 L CB -0.768 41.232 42.059 -0.099 0.000 0.917 14 L HN 0.220 nan 8.230 nan 0.000 0.441 15 L N -0.334 120.764 121.223 -0.208 0.000 2.141 15 L HA -0.160 4.180 4.340 0.000 0.000 0.209 15 L C 2.377 179.178 176.870 -0.115 0.000 1.094 15 L CA 1.731 56.446 54.840 -0.208 0.000 0.763 15 L CB -0.751 41.150 42.059 -0.264 0.000 0.908 15 L HN 0.259 nan 8.230 nan 0.000 0.437 16 K N -0.472 119.883 120.400 -0.075 0.000 2.057 16 K HA -0.151 4.169 4.320 0.000 0.000 0.206 16 K C 1.983 178.572 176.600 -0.018 0.000 1.050 16 K CA 1.458 57.726 56.287 -0.031 0.000 0.935 16 K CB -0.097 32.402 32.500 -0.002 0.000 0.715 16 K HN 0.341 nan 8.250 nan 0.000 0.439 17 K N 0.488 120.884 120.400 -0.008 0.000 2.280 17 K HA -0.084 4.236 4.320 0.000 0.000 0.202 17 K C 1.832 178.418 176.600 -0.024 0.000 1.047 17 K CA 0.824 57.110 56.287 -0.003 0.000 0.942 17 K CB 0.102 32.612 32.500 0.016 0.000 0.739 17 K HN -0.040 nan 8.250 nan 0.000 0.457 18 V N 1.204 121.091 119.914 -0.044 0.000 2.878 18 V HA -0.094 4.026 4.120 0.000 0.000 0.250 18 V C 1.865 177.939 176.094 -0.034 0.000 1.075 18 V CA 1.332 63.602 62.300 -0.050 0.000 1.096 18 V CB -0.010 31.763 31.823 -0.083 0.000 0.724 18 V HN 0.214 nan 8.190 nan 0.000 0.467 19 E N 0.093 120.274 120.200 -0.032 0.000 2.102 19 E HA -0.077 4.273 4.350 0.000 0.000 0.190 19 E C 2.069 178.662 176.600 -0.012 0.000 0.971 19 E CA 0.544 56.933 56.400 -0.018 0.000 0.821 19 E CB -0.150 29.539 29.700 -0.018 0.000 0.777 19 E HN 0.451 nan 8.360 nan 0.000 0.460 20 K N 1.071 121.464 120.400 -0.012 0.000 2.057 20 K HA -0.028 4.292 4.320 0.000 0.000 0.207 20 K C 0.908 177.503 176.600 -0.008 0.000 1.049 20 K CA 1.093 57.376 56.287 -0.007 0.000 0.931 20 K CB -0.014 32.484 32.500 -0.003 0.000 0.714 20 K HN -0.007 nan 8.250 nan 0.000 0.440 21 A N 1.403 124.215 122.820 -0.013 0.000 3.077 21 A HA 0.270 4.590 4.320 0.000 0.000 0.255 21 A C 0.425 177.999 177.584 -0.017 0.000 1.728 21 A CA -0.157 51.870 52.037 -0.016 0.000 1.383 21 A CB 0.056 19.042 19.000 -0.023 0.000 1.097 21 A HN 0.169 nan 8.150 nan 0.000 0.634 22 V N -0.529 119.379 119.914 -0.011 0.000 4.655 22 V HA 0.053 4.173 4.120 0.000 0.000 0.145 22 V C 1.750 177.840 176.094 -0.005 0.000 1.292 22 V CA 0.788 63.083 62.300 -0.009 0.000 1.119 22 V CB 0.016 31.835 31.823 -0.006 0.000 1.286 22 V HN 0.623 nan 8.190 nan 0.000 0.626 23 E N 0.783 120.981 120.200 -0.003 0.000 2.511 23 E HA 0.011 4.361 4.350 0.000 0.000 0.196 23 E C 1.248 177.847 176.600 -0.002 0.000 1.066 23 E CA 1.024 57.423 56.400 -0.001 0.000 0.871 23 E CB 0.114 29.814 29.700 -0.000 0.000 0.863 23 E HN 0.446 nan 8.360 nan 0.000 0.520 24 S N -0.167 115.531 115.700 -0.003 0.000 2.749 24 S HA 0.453 4.923 4.470 0.000 0.000 0.246 24 S C 0.060 174.658 174.600 -0.003 0.000 1.023 24 S CA 0.039 58.238 58.200 -0.002 0.000 1.012 24 S CB 0.676 63.875 63.200 -0.002 0.000 0.942 24 S HN 0.523 nan 8.310 nan 0.000 0.531 25 G N 3.264 112.062 108.800 -0.004 0.000 2.901 25 G HA2 -0.207 3.753 3.960 0.000 0.000 0.654 25 G HA3 -0.207 3.753 3.960 0.000 0.000 0.654 25 G C -0.300 174.595 174.900 -0.009 0.000 1.550 25 G CA -0.137 44.960 45.100 -0.005 0.000 0.978 25 G HN 0.447 nan 8.290 nan 0.000 0.566 26 D N 0.575 120.968 120.400 -0.011 0.000 2.249 26 D HA 0.579 5.219 4.640 0.000 0.000 0.269 26 D C 0.910 177.204 176.300 -0.009 0.000 1.220 26 D CA 0.882 54.871 54.000 -0.018 0.000 1.016 26 D CB 0.579 41.363 40.800 -0.027 0.000 1.133 26 D HN 1.162 nan 8.370 nan 0.000 0.533 27 K N -2.114 118.280 120.400 -0.009 0.000 2.236 27 K HA 0.226 4.546 4.320 0.000 0.000 0.282 27 K C -0.446 176.156 176.600 0.002 0.000 0.612 27 K CA -0.902 55.384 56.287 -0.002 0.000 0.506 27 K CB 0.304 32.800 32.500 -0.006 0.000 1.366 27 K HN 0.200 nan 8.250 nan 0.000 0.416 28 K N 1.399 121.798 120.400 -0.002 0.000 2.155 28 K HA 0.305 4.625 4.320 0.000 0.000 0.237 28 K C -2.306 174.289 176.600 -0.008 0.000 1.040 28 K CA -1.763 54.524 56.287 0.000 0.000 0.912 28 K CB 0.176 32.672 32.500 -0.007 0.000 1.137 28 K HN 0.380 nan 8.250 nan 0.000 0.498 29 P HA -0.017 nan 4.420 nan 0.000 0.261 29 P C -0.653 176.623 177.300 -0.040 0.000 1.203 29 P CA 0.020 63.111 63.100 -0.015 0.000 0.767 29 P CB 0.147 31.841 31.700 -0.010 0.000 0.785 30 L N 4.561 125.762 121.223 -0.036 0.000 2.483 30 L HA 0.107 4.447 4.340 0.000 0.000 0.275 30 L C 1.523 178.357 176.870 -0.061 0.000 1.220 30 L CA 0.944 55.761 54.840 -0.040 0.000 0.833 30 L CB -0.279 41.765 42.059 -0.025 0.000 1.102 30 L HN 0.291 nan 8.230 nan 0.000 0.490 31 R N 0.824 121.269 120.500 -0.090 0.000 2.388 31 R HA 0.558 4.898 4.340 0.000 0.000 0.314 31 R C -0.908 175.301 176.300 -0.152 0.000 0.959 31 R CA -0.388 55.610 56.100 -0.171 0.000 0.851 31 R CB 1.497 31.530 30.300 -0.445 0.000 1.168 31 R HN 0.838 nan 8.270 nan 0.000 0.472 32 T N -1.974 112.501 114.554 -0.132 0.000 2.901 32 T HA 0.414 4.764 4.350 0.000 0.000 0.293 32 T C 0.411 174.973 174.700 -0.229 0.000 1.084 32 T CA -0.814 61.257 62.100 -0.048 0.000 1.008 32 T CB 1.485 70.432 68.868 0.133 0.000 1.170 32 T HN 0.602 nan 8.240 nan 0.000 0.509 33 W N 0.372 121.730 121.300 0.098 0.000 3.132 33 W HA 0.260 4.920 4.660 0.000 0.000 0.364 33 W C 1.254 177.810 176.519 0.061 0.000 1.129 33 W CA -0.647 56.713 57.345 0.025 0.000 1.815 33 W CB 0.400 29.814 29.460 -0.077 0.000 1.099 33 W HN 0.646 nan 8.180 nan 0.000 0.605 34 S N 1.771 117.635 115.700 0.273 0.000 4.053 34 S HA 0.061 4.531 4.470 0.000 0.000 0.184 34 S C 1.351 176.023 174.600 0.120 0.000 1.324 34 S CA -0.073 58.250 58.200 0.205 0.000 0.956 34 S CB -0.398 62.906 63.200 0.173 0.000 1.503 34 S HN 0.214 nan 8.310 nan 0.000 0.440 35 R N 1.030 121.599 120.500 0.115 0.000 2.328 35 R HA 0.044 4.384 4.340 0.000 0.000 0.207 35 R C 1.591 177.925 176.300 0.058 0.000 1.056 35 R CA 0.725 56.866 56.100 0.068 0.000 1.016 35 R CB -0.099 30.239 30.300 0.064 0.000 0.872 35 R HN 0.492 nan 8.270 nan 0.000 0.471 36 R N 0.192 120.748 120.500 0.092 0.000 2.317 36 R HA 0.175 4.515 4.340 0.000 0.000 0.208 36 R C 0.028 176.410 176.300 0.136 0.000 0.914 36 R CA 0.017 56.183 56.100 0.109 0.000 1.060 36 R CB 0.607 30.994 30.300 0.145 0.000 1.015 36 R HN -0.075 nan 8.270 nan 0.000 0.498 37 S N 1.323 117.071 115.700 0.081 0.000 2.499 37 S HA 0.161 4.631 4.470 0.000 0.000 0.279 37 S C 0.001 174.627 174.600 0.043 0.000 1.219 37 S CA -0.319 57.899 58.200 0.030 0.000 1.062 37 S CB 1.707 64.867 63.200 -0.067 0.000 0.978 37 S HN 0.043 nan 8.310 nan 0.000 0.489 38 T N 4.452 119.052 114.554 0.077 0.000 2.752 38 T HA 0.243 4.593 4.350 0.000 0.000 0.295 38 T C 0.668 175.480 174.700 0.187 0.000 0.923 38 T CA -0.196 61.988 62.100 0.141 0.000 1.112 38 T CB -0.279 68.708 68.868 0.197 0.000 0.884 38 T HN 0.428 nan 8.240 nan 0.000 0.525 39 I N 4.071 124.752 120.570 0.184 0.000 2.752 39 I HA 0.032 4.202 4.170 0.000 0.000 0.289 39 I C 0.223 176.570 176.117 0.382 0.000 1.197 39 I CA 0.158 61.580 61.300 0.204 0.000 1.432 39 I CB 0.129 38.237 38.000 0.181 0.000 1.359 39 I HN 0.400 nan 8.210 nan 0.000 0.571 40 F N 7.839 127.796 119.950 0.011 0.000 2.377 40 F HA 0.336 4.863 4.527 0.000 0.000 0.328 40 F C -1.249 174.551 175.800 0.001 0.000 1.094 40 F CA -2.468 55.534 58.000 0.003 0.000 1.093 40 F CB 0.286 39.278 39.000 -0.014 0.000 1.214 40 F HN 0.283 nan 8.300 nan 0.000 0.518 41 P HA -0.189 nan 4.420 nan 0.000 0.216 41 P C 0.862 178.207 177.300 0.075 0.000 1.150 41 P CA 1.765 64.901 63.100 0.059 0.000 0.843 41 P CB -0.155 31.546 31.700 0.002 0.000 0.787 42 N N -1.425 117.347 118.700 0.121 0.000 2.666 42 N HA -0.095 4.645 4.740 0.000 0.000 0.194 42 N C 1.270 176.815 175.510 0.058 0.000 1.220 42 N CA 0.501 53.606 53.050 0.093 0.000 0.928 42 N CB -0.506 38.059 38.487 0.131 0.000 0.997 42 N HN 0.177 nan 8.380 nan 0.000 0.447 43 M N 0.024 119.658 119.600 0.056 0.000 2.653 43 M HA 0.228 4.708 4.480 0.000 0.000 0.259 43 M C 0.256 176.529 176.300 -0.045 0.000 1.244 43 M CA -0.212 55.089 55.300 0.002 0.000 1.163 43 M CB 0.334 32.943 32.600 0.016 0.000 1.309 43 M HN 0.079 nan 8.290 nan 0.000 0.509 44 I N 1.975 122.530 120.570 -0.026 0.000 2.989 44 I HA -0.150 4.020 4.170 0.000 0.000 0.311 44 I C 1.251 177.300 176.117 -0.112 0.000 1.221 44 I CA 1.193 62.457 61.300 -0.060 0.000 1.449 44 I CB -0.476 37.513 38.000 -0.020 0.000 1.325 44 I HN 0.692 nan 8.210 nan 0.000 0.557 45 G N 4.605 113.274 108.800 -0.218 0.000 2.132 45 G HA2 -0.205 3.755 3.960 0.000 0.000 0.234 45 G HA3 -0.205 3.755 3.960 0.000 0.000 0.234 45 G C -0.107 174.548 174.900 -0.408 0.000 0.989 45 G CA -0.192 44.739 45.100 -0.282 0.000 0.676 45 G HN 0.491 nan 8.290 nan 0.000 0.522 46 L N -1.274 119.666 121.223 -0.472 0.000 2.693 46 L HA 0.832 5.172 4.340 0.000 0.000 0.253 46 L C 1.791 178.346 176.870 -0.525 0.000 1.155 46 L CA 0.032 54.647 54.840 -0.376 0.000 1.026 46 L CB 1.401 43.343 42.059 -0.196 0.000 1.817 46 L HN 0.295 nan 8.230 nan 0.000 0.556 47 T N -3.092 111.314 114.554 -0.247 0.000 3.253 47 T HA 0.235 4.585 4.350 0.000 0.000 0.299 47 T C 0.103 174.778 174.700 -0.042 0.000 0.927 47 T CA -0.401 61.625 62.100 -0.122 0.000 0.926 47 T CB -0.483 68.376 68.868 -0.015 0.000 1.183 47 T HN 0.267 nan 8.240 nan 0.000 0.557 48 I N 1.920 122.458 120.570 -0.054 0.000 3.435 48 I HA 0.269 4.439 4.170 0.000 0.000 0.354 48 I C 0.521 176.646 176.117 0.014 0.000 1.211 48 I CA -0.647 60.643 61.300 -0.017 0.000 1.512 48 I CB -1.204 36.789 38.000 -0.010 0.000 1.295 48 I HN 0.354 nan 8.210 nan 0.000 0.472 49 A N 6.559 129.386 122.820 0.012 0.000 2.260 49 A HA 0.693 5.013 4.320 0.000 0.000 0.312 49 A C -0.112 177.491 177.584 0.032 0.000 1.321 49 A CA -0.637 51.421 52.037 0.036 0.000 0.928 49 A CB 0.488 19.509 19.000 0.035 0.000 1.158 49 A HN 0.652 nan 8.150 nan 0.000 0.542 50 V N 3.447 123.364 119.914 0.005 0.000 2.465 50 V HA 0.127 4.247 4.120 0.000 0.000 0.279 50 V C 0.473 176.453 176.094 -0.190 0.000 1.045 50 V CA -0.370 61.894 62.300 -0.061 0.000 0.938 50 V CB 0.937 32.767 31.823 0.011 0.000 0.986 50 V HN 0.975 nan 8.190 nan 0.000 0.467 51 H N 4.755 123.505 119.070 -0.532 0.000 2.886 51 H HA 0.123 4.679 4.556 0.000 0.000 0.329 51 H C 1.000 176.211 175.328 -0.195 0.000 1.044 51 H CA 0.269 55.952 56.048 -0.609 0.000 1.456 51 H CB 0.668 29.955 29.762 -0.791 0.000 1.464 51 H HN 0.767 nan 8.280 nan 0.000 0.573 52 N N 2.958 121.496 118.700 -0.270 0.000 2.200 52 N HA 0.181 4.921 4.740 0.000 0.000 0.224 52 N C 0.975 176.485 175.510 0.000 0.000 1.179 52 N CA 0.350 53.361 53.050 -0.065 0.000 0.877 52 N CB 1.089 39.536 38.487 -0.067 0.000 1.072 52 N HN 0.818 nan 8.380 nan 0.000 0.519 53 G N 1.615 110.454 108.800 0.065 0.000 2.799 53 G HA2 -0.297 3.663 3.960 0.000 0.000 0.200 53 G HA3 -0.297 3.663 3.960 0.000 0.000 0.200 53 G C 1.167 176.159 174.900 0.153 0.000 1.206 53 G CA 0.166 45.382 45.100 0.192 0.000 0.827 53 G HN 0.454 nan 8.290 nan 0.000 0.511 54 R N -0.636 119.790 120.500 -0.123 0.000 2.167 54 R HA 0.618 4.958 4.340 0.000 0.000 0.201 54 R C 1.119 177.300 176.300 -0.198 0.000 1.024 54 R CA 0.776 56.836 56.100 -0.067 0.000 1.053 54 R CB 0.148 30.436 30.300 -0.022 0.000 0.987 54 R HN 0.379 nan 8.270 nan 0.000 0.493 55 Q N 0.135 119.676 119.800 -0.431 0.000 2.648 55 Q HA 0.249 4.589 4.340 0.000 0.000 0.300 55 Q C -1.512 174.267 176.000 -0.368 0.000 0.954 55 Q CA -0.925 54.731 55.803 -0.244 0.000 0.757 55 Q CB 1.956 30.662 28.738 -0.054 0.000 1.482 55 Q HN 0.271 nan 8.270 nan 0.000 0.437 56 H N 0.070 119.007 119.070 -0.221 0.000 2.741 56 H HA 0.335 4.891 4.556 0.000 0.000 0.282 56 H C 0.025 175.289 175.328 -0.106 0.000 1.122 56 H CA -0.350 55.588 56.048 -0.184 0.000 1.293 56 H CB 0.418 30.064 29.762 -0.193 0.000 1.415 56 H HN 0.232 nan 8.280 nan 0.000 0.472 57 V N 2.892 122.802 119.914 -0.007 0.000 2.572 57 V HA 0.341 4.461 4.120 0.000 0.000 0.291 57 V C -2.356 173.764 176.094 0.043 0.000 1.039 57 V CA -1.881 60.430 62.300 0.018 0.000 1.055 57 V CB 0.994 32.828 31.823 0.018 0.000 0.969 57 V HN 0.509 nan 8.190 nan 0.000 0.482 58 P HA 0.362 nan 4.420 nan 0.000 0.276 58 P C -0.798 176.549 177.300 0.078 0.000 1.235 58 P CA -0.059 63.077 63.100 0.061 0.000 0.772 58 P CB 1.360 33.095 31.700 0.059 0.000 0.871 59 V N 3.599 123.567 119.914 0.091 0.000 2.823 59 V HA 0.401 4.521 4.120 0.000 0.000 0.312 59 V C -0.475 175.690 176.094 0.120 0.000 1.072 59 V CA -0.623 61.731 62.300 0.091 0.000 0.937 59 V CB 2.028 33.916 31.823 0.109 0.000 1.013 59 V HN 0.332 nan 8.190 nan 0.000 0.430 60 F N 3.697 123.598 119.950 -0.082 0.000 2.308 60 F HA 0.494 5.021 4.527 0.000 0.000 0.370 60 F C 0.511 176.259 175.800 -0.087 0.000 1.100 60 F CA -0.846 57.111 58.000 -0.071 0.000 1.108 60 F CB 1.345 40.300 39.000 -0.074 0.000 1.293 60 F HN 0.440 nan 8.300 nan 0.000 0.478 61 V N 2.930 122.747 119.914 -0.161 0.000 2.479 61 V HA 0.062 4.183 4.120 0.000 0.000 0.284 61 V C 0.438 176.497 176.094 -0.058 0.000 0.981 61 V CA -0.068 62.178 62.300 -0.089 0.000 1.139 61 V CB -1.215 30.552 31.823 -0.092 0.000 0.947 61 V HN 0.686 nan 8.190 nan 0.000 0.468 62 T N 3.622 118.158 114.554 -0.029 0.000 2.928 62 T HA 0.193 4.543 4.350 0.000 0.000 0.284 62 T C 1.075 175.772 174.700 -0.005 0.000 1.008 62 T CA 0.167 62.265 62.100 -0.004 0.000 1.057 62 T CB 1.414 70.259 68.868 -0.039 0.000 1.018 62 T HN 0.898 nan 8.240 nan 0.000 0.493 63 D N 1.837 122.241 120.400 0.007 0.000 4.047 63 D HA -0.228 4.412 4.640 0.000 0.000 0.199 63 D C 0.870 177.171 176.300 0.002 0.000 1.319 63 D CA 2.184 56.187 54.000 0.005 0.000 0.865 63 D CB 0.156 40.959 40.800 0.004 0.000 0.911 63 D HN 0.724 nan 8.370 nan 0.000 0.579 64 E N -1.472 118.723 120.200 -0.009 0.000 3.575 64 E HA 0.285 4.635 4.350 0.000 0.000 0.201 64 E C 0.256 176.834 176.600 -0.036 0.000 0.999 64 E CA -0.044 56.351 56.400 -0.008 0.000 1.315 64 E CB -0.442 29.255 29.700 -0.005 0.000 1.146 64 E HN 0.290 nan 8.360 nan 0.000 0.453 65 M N 0.885 120.476 119.600 -0.016 0.000 2.723 65 M HA 0.153 4.633 4.480 0.000 0.000 0.270 65 M C 0.388 176.754 176.300 0.110 0.000 1.282 65 M CA -0.051 55.258 55.300 0.016 0.000 0.995 65 M CB 0.331 32.970 32.600 0.065 0.000 1.430 65 M HN 0.093 nan 8.290 nan 0.000 0.477 66 V N -0.498 119.475 119.914 0.098 0.000 2.273 66 V HA -0.049 4.071 4.120 0.000 0.000 0.242 66 V C 2.382 178.597 176.094 0.201 0.000 1.035 66 V CA 2.122 64.504 62.300 0.137 0.000 1.013 66 V CB -1.207 30.664 31.823 0.081 0.000 0.652 66 V HN 0.642 nan 8.190 nan 0.000 0.452 67 G N -1.007 107.944 108.800 0.252 0.000 2.559 67 G HA2 -0.115 3.845 3.960 0.000 0.000 0.216 67 G HA3 -0.115 3.845 3.960 0.000 0.000 0.216 67 G C 0.561 175.615 174.900 0.257 0.000 1.126 67 G CA 0.405 45.651 45.100 0.242 0.000 0.778 67 G HN 0.551 nan 8.290 nan 0.000 0.543 68 H N -0.514 118.594 119.070 0.062 0.000 2.497 68 H HA 0.548 5.104 4.556 0.000 0.000 0.331 68 H C 0.363 175.671 175.328 -0.033 0.000 1.457 68 H CA -0.499 55.545 56.048 -0.007 0.000 1.459 68 H CB 0.643 30.378 29.762 -0.046 0.000 1.728 68 H HN -0.146 nan 8.280 nan 0.000 0.691 69 K N 0.566 120.962 120.400 -0.006 0.000 2.139 69 K HA 0.225 4.545 4.320 0.000 0.000 0.243 69 K C 1.276 177.788 176.600 -0.146 0.000 0.983 69 K CA -0.509 55.749 56.287 -0.048 0.000 0.890 69 K CB 1.402 33.864 32.500 -0.062 0.000 1.090 69 K HN 0.420 nan 8.250 nan 0.000 0.445 70 L N 0.718 121.912 121.223 -0.048 0.000 2.156 70 L HA -0.072 4.268 4.340 0.000 0.000 0.208 70 L C 1.997 178.827 176.870 -0.067 0.000 1.095 70 L CA 1.345 56.179 54.840 -0.011 0.000 0.770 70 L CB -0.337 41.751 42.059 0.048 0.000 0.914 70 L HN 0.869 nan 8.230 nan 0.000 0.439 71 G N -0.678 108.077 108.800 -0.075 0.000 2.559 71 G HA2 -0.170 3.790 3.960 0.000 0.000 0.216 71 G HA3 -0.170 3.790 3.960 0.000 0.000 0.216 71 G C 1.320 176.150 174.900 -0.117 0.000 1.126 71 G CA 0.103 45.170 45.100 -0.055 0.000 0.778 71 G HN 0.412 nan 8.290 nan 0.000 0.543 72 E N -0.483 119.536 120.200 -0.302 0.000 2.274 72 E HA 0.019 4.369 4.350 0.000 0.000 0.194 72 E C 1.193 177.650 176.600 -0.238 0.000 0.996 72 E CA 0.396 56.580 56.400 -0.360 0.000 0.840 72 E CB -0.084 29.276 29.700 -0.568 0.000 0.772 72 E HN 0.682 nan 8.360 nan 0.000 0.491 73 F N -0.415 119.566 119.950 0.051 0.000 2.678 73 F HA 0.310 4.837 4.527 0.000 0.000 0.305 73 F C 0.996 176.812 175.800 0.026 0.000 1.090 73 F CA -0.592 57.431 58.000 0.038 0.000 1.272 73 F CB 0.872 39.894 39.000 0.037 0.000 1.060 73 F HN -0.146 nan 8.300 nan 0.000 0.576 74 A N 2.184 125.087 122.820 0.139 0.000 3.158 74 A HA 0.382 4.702 4.320 0.000 0.000 0.319 74 A C -2.357 175.257 177.584 0.049 0.000 1.204 74 A CA -1.584 50.501 52.037 0.079 0.000 0.992 74 A CB -0.880 18.145 19.000 0.041 0.000 1.110 74 A HN -0.133 nan 8.150 nan 0.000 0.519 75 P HA -0.037 nan 4.420 nan 0.000 0.266 75 P C 0.851 178.174 177.300 0.038 0.000 1.186 75 P CA 0.899 64.029 63.100 0.050 0.000 0.767 75 P CB 0.845 32.583 31.700 0.062 0.000 0.820 76 T N 0.208 114.786 114.554 0.039 0.000 3.114 76 T HA 0.129 4.479 4.350 0.000 0.000 0.240 76 T C 0.816 175.543 174.700 0.046 0.000 0.983 76 T CA -0.175 61.947 62.100 0.037 0.000 1.151 76 T CB -0.044 68.849 68.868 0.041 0.000 0.974 76 T HN 0.225 nan 8.240 nan 0.000 0.442 77 R N 3.240 123.773 120.500 0.054 0.000 2.316 77 R HA 0.336 4.676 4.340 0.000 0.000 0.314 77 R C 0.198 176.560 176.300 0.104 0.000 1.069 77 R CA 0.204 56.346 56.100 0.071 0.000 0.959 77 R CB 0.570 30.912 30.300 0.070 0.000 0.987 77 R HN 0.544 nan 8.270 nan 0.000 0.446 78 T N 2.036 116.646 114.554 0.092 0.000 3.783 78 T HA 0.053 4.403 4.350 0.000 0.000 0.262 78 T C 0.509 175.270 174.700 0.103 0.000 1.381 78 T CA -0.782 61.376 62.100 0.097 0.000 1.155 78 T CB -0.591 68.302 68.868 0.042 0.000 1.256 78 T HN 0.524 nan 8.240 nan 0.000 0.807 79 Y N 1.850 122.157 120.300 0.011 0.000 2.341 79 Y HA 0.320 4.871 4.550 0.000 0.000 0.357 79 Y C 0.840 176.746 175.900 0.009 0.000 1.261 79 Y CA -0.423 57.684 58.100 0.011 0.000 1.547 79 Y CB 0.282 38.748 38.460 0.011 0.000 1.363 79 Y HN 0.811 nan 8.280 nan 0.000 0.692 80 R N 0.000 119.946 120.500 -0.923 0.000 2.786 80 R HA 0.000 4.340 4.340 0.000 0.000 0.208 80 R CA 0.000 55.558 56.100 -0.904 0.000 0.921 80 R CB 0.000 29.423 30.300 -1.461 0.000 0.687 80 R HN 0.000 nan 8.270 nan 0.000 0.535