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_T DATA FIRST_RESID 1 DATA SEQUENCE ASAAKGDHGG XGARTWRFLT FGLALPSVAL CTLNSWLHSG HRERPAFIPY DATA SEQUENCE HHLRIRTKPF SWGDGNHTFF HNPRVNPLPT GYEK 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.569 177.584 -0.026 0.000 1.274 1 A CA 0.000 52.026 52.037 -0.019 0.000 0.836 1 A CB 0.000 18.991 19.000 -0.014 0.000 0.831 2 S N -1.041 114.638 115.700 -0.034 0.000 2.632 2 S HA 0.507 4.977 4.470 0.000 0.000 0.237 2 S C 1.128 175.705 174.600 -0.037 0.000 1.037 2 S CA 1.639 59.809 58.200 -0.050 0.000 1.009 2 S CB -0.332 62.826 63.200 -0.070 0.000 0.974 2 S HN 2.624 nan 8.310 nan 0.000 0.544 3 A N 1.011 123.813 122.820 -0.031 0.000 2.141 3 A HA 0.046 4.366 4.320 0.000 0.000 0.295 3 A C 1.019 178.579 177.584 -0.040 0.000 2.126 3 A CA 0.871 52.886 52.037 -0.036 0.000 1.043 3 A CB -1.897 17.076 19.000 -0.045 0.000 1.433 3 A HN 1.886 nan 8.150 nan 0.000 0.686 4 A N -2.136 120.655 122.820 -0.047 0.000 2.386 4 A HA 0.382 4.702 4.320 0.000 0.000 0.221 4 A C 0.323 177.876 177.584 -0.052 0.000 2.888 4 A CA 1.098 53.109 52.037 -0.044 0.000 1.612 4 A CB -0.968 18.009 19.000 -0.038 0.000 0.163 4 A HN 0.947 nan 8.150 nan 0.000 0.584 5 K N -1.638 118.722 120.400 -0.065 0.000 2.750 5 K HA 0.769 5.089 4.320 0.000 0.000 0.272 5 K C 1.289 177.853 176.600 -0.060 0.000 0.975 5 K CA -0.118 56.118 56.287 -0.084 0.000 1.410 5 K CB 0.500 32.912 32.500 -0.147 0.000 3.286 5 K HN 0.526 nan 8.250 nan 0.000 1.039 6 G N -0.222 108.542 108.800 -0.060 0.000 4.120 6 G HA2 -0.127 3.833 3.960 0.000 0.000 0.209 6 G HA3 -0.127 3.833 3.960 0.000 0.000 0.209 6 G C 0.630 175.552 174.900 0.036 0.000 1.430 6 G CA 0.713 45.804 45.100 -0.015 0.000 0.975 6 G HN 0.586 nan 8.290 nan 0.000 0.525 7 D N 0.824 121.217 120.400 -0.011 0.000 2.855 7 D HA -0.369 4.271 4.640 0.000 0.000 0.242 7 D C 1.607 177.945 176.300 0.062 0.000 1.105 7 D CA 2.937 56.935 54.000 -0.004 0.000 0.977 7 D CB -0.397 40.358 40.800 -0.076 0.000 1.241 7 D HN 0.509 nan 8.370 nan 0.000 0.500 8 H N -2.202 116.830 119.070 -0.064 0.000 4.559 8 H HA -0.265 4.291 4.556 -0.000 0.000 0.171 8 H C 1.563 176.886 175.328 -0.008 0.000 0.822 8 H CA 1.544 57.572 56.048 -0.033 0.000 1.213 8 H CB -1.494 28.251 29.762 -0.029 0.000 1.016 8 H HN 0.356 nan 8.280 nan 0.000 0.378 9 G N -0.602 108.244 108.800 0.078 0.000 2.529 9 G HA2 0.062 4.022 3.960 0.000 0.000 0.219 9 G HA3 0.062 4.022 3.960 0.000 0.000 0.219 9 G C 0.928 175.851 174.900 0.039 0.000 1.177 9 G CA 1.270 46.401 45.100 0.051 0.000 0.773 9 G HN 0.806 nan 8.290 nan 0.000 0.573 13 A N -0.067 122.860 122.820 0.179 0.000 1.884 13 A HA -0.131 4.189 4.320 0.000 0.000 0.219 13 A C 2.293 179.972 177.584 0.158 0.000 1.197 13 A CA 2.561 54.695 52.037 0.162 0.000 0.637 13 A CB -0.657 18.396 19.000 0.088 0.000 0.827 13 A HN 0.755 nan 8.150 nan 0.000 0.450 14 R N -1.177 119.390 120.500 0.112 0.000 2.096 14 R HA -0.152 4.188 4.340 0.000 0.000 0.240 14 R C 2.283 178.657 176.300 0.124 0.000 1.139 14 R CA 2.198 58.355 56.100 0.095 0.000 0.952 14 R CB -0.684 29.652 30.300 0.059 0.000 0.854 14 R HN 0.555 nan 8.270 nan 0.000 0.436 15 T N -0.446 114.163 114.554 0.091 0.000 2.684 15 T HA -0.186 4.164 4.350 0.000 0.000 0.267 15 T C 1.218 175.849 174.700 -0.115 0.000 1.036 15 T CA 1.775 63.865 62.100 -0.018 0.000 1.148 15 T CB -0.346 68.409 68.868 -0.189 0.000 0.863 15 T HN 0.475 nan 8.240 nan 0.000 0.436 16 W N 1.532 122.838 121.300 0.010 0.000 2.425 16 W HA 0.080 4.740 4.660 -0.000 0.000 0.277 16 W C 2.673 179.160 176.519 -0.054 0.000 1.231 16 W CA 0.194 57.519 57.345 -0.033 0.000 1.248 16 W CB -0.146 29.283 29.460 -0.052 0.000 1.117 16 W HN 0.081 nan 8.180 nan 0.000 0.568 17 R N 0.352 120.941 120.500 0.148 0.000 2.075 17 R HA -0.131 4.209 4.340 0.000 0.000 0.226 17 R C 2.099 178.431 176.300 0.054 0.000 1.114 17 R CA 1.169 57.268 56.100 -0.001 0.000 0.972 17 R CB -1.108 29.225 30.300 0.056 0.000 0.869 17 R HN 0.269 nan 8.270 nan 0.000 0.437 18 F N 1.486 121.418 119.950 -0.029 0.000 2.065 18 F HA -0.287 4.240 4.527 -0.000 0.000 0.298 18 F C 2.048 177.815 175.800 -0.055 0.000 1.112 18 F CA 1.160 59.154 58.000 -0.011 0.000 1.212 18 F CB -0.047 38.925 39.000 -0.046 0.000 0.975 18 F HN 0.034 nan 8.300 nan 0.000 0.476 19 L N -0.231 120.987 121.223 -0.008 0.000 2.083 19 L HA -0.246 4.094 4.340 0.000 0.000 0.209 19 L C 2.302 179.143 176.870 -0.047 0.000 1.083 19 L CA 1.644 56.402 54.840 -0.136 0.000 0.752 19 L CB -1.051 40.859 42.059 -0.247 0.000 0.899 19 L HN 0.178 nan 8.230 nan 0.000 0.433 20 T N -0.230 114.275 114.554 -0.082 0.000 2.674 20 T HA -0.177 4.173 4.350 0.000 0.000 0.265 20 T C 1.605 176.204 174.700 -0.169 0.000 1.039 20 T CA 1.663 63.640 62.100 -0.205 0.000 1.150 20 T CB -0.417 68.187 68.868 -0.440 0.000 0.864 20 T HN 0.204 nan 8.240 nan 0.000 0.427 21 F N 0.764 120.780 119.950 0.110 0.000 2.367 21 F HA 0.196 4.723 4.527 0.000 0.000 0.298 21 F C 2.623 178.486 175.800 0.104 0.000 1.094 21 F CA 0.344 58.402 58.000 0.097 0.000 1.409 21 F CB -0.115 38.939 39.000 0.090 0.000 1.064 21 F HN 0.252 nan 8.300 nan 0.000 0.528 22 G N -1.019 107.954 108.800 0.289 0.000 2.887 22 G HA2 0.101 4.061 3.960 0.000 0.000 0.211 22 G HA3 0.101 4.061 3.960 0.000 0.000 0.211 22 G C 1.037 175.976 174.900 0.066 0.000 1.152 22 G CA 0.335 45.562 45.100 0.211 0.000 0.769 22 G HN 0.250 nan 8.290 nan 0.000 0.541 23 L N -0.584 120.653 121.223 0.024 0.000 2.691 23 L HA 0.630 4.970 4.340 0.000 0.000 0.185 23 L C 2.614 179.487 176.870 0.004 0.000 1.081 23 L CA 1.414 56.243 54.840 -0.017 0.000 0.865 23 L CB -0.526 41.487 42.059 -0.078 0.000 1.370 23 L HN 0.008 nan 8.230 nan 0.000 0.488 24 A N 0.314 123.138 122.820 0.007 0.000 1.855 24 A HA -0.043 4.277 4.320 0.000 0.000 0.215 24 A C 2.137 179.737 177.584 0.027 0.000 1.191 24 A CA 1.991 54.034 52.037 0.010 0.000 0.613 24 A CB -0.976 18.029 19.000 0.007 0.000 0.829 24 A HN 0.440 nan 8.150 nan 0.000 0.442 25 L N -0.549 120.710 121.223 0.060 0.000 2.056 25 L HA -0.100 4.240 4.340 0.000 0.000 0.207 25 L C -0.509 176.402 176.870 0.069 0.000 1.078 25 L CA 1.259 56.151 54.840 0.086 0.000 0.749 25 L CB -1.533 40.630 42.059 0.173 0.000 0.901 25 L HN 0.248 nan 8.230 nan 0.000 0.433 26 P HA -0.123 nan 4.420 nan 0.000 0.216 26 P C 1.756 179.065 177.300 0.015 0.000 1.150 26 P CA 1.290 64.416 63.100 0.044 0.000 0.837 26 P CB 0.090 31.819 31.700 0.048 0.000 0.786 27 S N -0.781 114.923 115.700 0.007 0.000 2.368 27 S HA -0.113 4.357 4.470 0.000 0.000 0.225 27 S C 1.983 176.567 174.600 -0.026 0.000 1.030 27 S CA 1.258 59.450 58.200 -0.013 0.000 0.999 27 S CB -1.195 61.996 63.200 -0.015 0.000 0.844 27 S HN -0.026 nan 8.310 nan 0.000 0.459 28 V N 1.992 121.896 119.914 -0.016 0.000 2.307 28 V HA -0.177 3.943 4.120 0.000 0.000 0.245 28 V C 2.662 178.733 176.094 -0.039 0.000 1.045 28 V CA 1.619 63.901 62.300 -0.030 0.000 1.024 28 V CB -1.269 30.548 31.823 -0.009 0.000 0.651 28 V HN 0.532 nan 8.190 nan 0.000 0.449 29 A N -0.177 122.636 122.820 -0.012 0.000 1.883 29 A HA -0.206 4.114 4.320 0.000 0.000 0.217 29 A C 2.254 179.817 177.584 -0.034 0.000 1.186 29 A CA 2.000 54.031 52.037 -0.010 0.000 0.624 29 A CB -0.634 18.375 19.000 0.015 0.000 0.822 29 A HN 0.480 nan 8.150 nan 0.000 0.444 30 L N -0.847 120.355 121.223 -0.035 0.000 2.012 30 L HA -0.269 4.071 4.340 0.000 0.000 0.210 30 L C 2.653 179.468 176.870 -0.092 0.000 1.073 30 L CA 1.585 56.395 54.840 -0.051 0.000 0.748 30 L CB -0.594 41.440 42.059 -0.041 0.000 0.891 30 L HN 0.515 nan 8.230 nan 0.000 0.431 31 C N -1.149 118.086 119.300 -0.107 0.000 2.448 31 C HA -0.088 4.372 4.460 0.000 0.000 0.280 31 C C 2.774 177.622 174.990 -0.237 0.000 1.398 31 C CA 0.911 59.833 59.018 -0.160 0.000 1.774 31 C CB -0.791 26.862 27.740 -0.145 0.000 1.888 31 C HN 0.517 nan 8.230 nan 0.000 0.519 32 T N 0.700 115.126 114.554 -0.214 0.000 2.978 32 T HA -0.026 4.324 4.350 0.000 0.000 0.262 32 T C 1.832 176.382 174.700 -0.250 0.000 1.063 32 T CA 0.606 62.517 62.100 -0.315 0.000 1.140 32 T CB -0.130 68.637 68.868 -0.169 0.000 0.886 32 T HN 0.345 nan 8.240 nan 0.000 0.470 33 L N 1.901 123.054 121.223 -0.117 0.000 2.023 33 L HA -0.020 4.320 4.340 0.000 0.000 0.205 33 L C 2.265 179.085 176.870 -0.084 0.000 1.073 33 L CA 1.630 56.445 54.840 -0.042 0.000 0.745 33 L CB -1.079 40.965 42.059 -0.025 0.000 0.900 33 L HN 0.314 nan 8.230 nan 0.000 0.435 34 N N -0.781 117.821 118.700 -0.162 0.000 2.094 34 N HA -0.203 4.537 4.740 0.000 0.000 0.191 34 N C 1.695 177.019 175.510 -0.309 0.000 1.023 34 N CA 1.869 54.753 53.050 -0.278 0.000 0.857 34 N CB 0.261 38.563 38.487 -0.308 0.000 1.013 34 N HN 0.295 nan 8.380 nan 0.000 0.426 35 S N -0.658 114.856 115.700 -0.310 0.000 2.387 35 S HA -0.033 4.437 4.470 0.000 0.000 0.226 35 S C 0.430 175.010 174.600 -0.034 0.000 1.026 35 S CA 0.564 58.567 58.200 -0.328 0.000 0.972 35 S CB -0.171 62.602 63.200 -0.711 0.000 0.814 35 S HN 0.437 nan 8.310 nan 0.000 0.477 36 W N 1.455 122.743 121.300 -0.019 0.000 2.708 36 W HA 0.507 5.167 4.660 0.000 0.000 0.440 36 W C 0.555 177.080 176.519 0.009 0.000 0.688 36 W CA -0.586 56.757 57.345 -0.004 0.000 2.213 36 W CB 0.111 29.566 29.460 -0.008 0.000 1.209 36 W HN 0.230 nan 8.180 nan 0.000 0.783 37 L N -1.497 119.886 121.223 0.266 0.000 1.848 37 L HA 0.090 4.430 4.340 0.000 0.000 0.113 37 L C 1.608 178.654 176.870 0.293 0.000 1.456 37 L CA 0.314 55.285 54.840 0.220 0.000 1.065 37 L CB -0.232 41.931 42.059 0.175 0.000 2.149 37 L HN -0.135 nan 8.230 nan 0.000 0.462 38 H N 0.547 119.660 119.070 0.072 0.000 2.568 38 H HA 0.104 4.660 4.556 0.000 0.000 0.281 38 H C 1.680 177.059 175.328 0.085 0.000 1.028 38 H CA 0.602 56.685 56.048 0.059 0.000 1.199 38 H CB -0.699 29.082 29.762 0.031 0.000 1.352 38 H HN 0.486 nan 8.280 nan 0.000 0.605 39 S N -0.655 115.193 115.700 0.247 0.000 2.215 39 S HA 0.245 4.715 4.470 0.000 0.000 0.153 39 S C 1.094 175.763 174.600 0.115 0.000 1.352 39 S CA -0.025 58.305 58.200 0.218 0.000 2.310 39 S CB -0.624 62.773 63.200 0.330 0.000 0.348 39 S HN 0.567 nan 8.310 nan 0.000 0.354 40 G N 2.110 110.927 108.800 0.028 0.000 3.265 40 G HA2 -0.126 3.834 3.960 0.000 0.000 0.488 40 G HA3 -0.126 3.834 3.960 0.000 0.000 0.488 40 G C -0.446 174.459 174.900 0.009 0.000 0.742 40 G CA 0.009 45.067 45.100 -0.071 0.000 0.841 40 G HN 0.910 nan 8.290 nan 0.000 0.457 41 H N 1.748 120.833 119.070 0.025 0.000 3.195 41 H HA 0.030 4.586 4.556 -0.000 0.000 0.302 41 H C 1.515 176.854 175.328 0.018 0.000 0.950 41 H CA 0.677 56.737 56.048 0.020 0.000 1.398 41 H CB 0.386 30.150 29.762 0.003 0.000 1.377 41 H HN 0.566 nan 8.280 nan 0.000 0.572 42 R N 2.423 123.013 120.500 0.151 0.000 2.340 42 R HA 0.032 4.372 4.340 0.000 0.000 0.300 42 R C 0.607 176.943 176.300 0.059 0.000 1.069 42 R CA -0.587 55.564 56.100 0.085 0.000 0.984 42 R CB 0.915 31.258 30.300 0.071 0.000 1.003 42 R HN 0.597 nan 8.270 nan 0.000 0.459 43 E N 4.982 125.207 120.200 0.041 0.000 2.752 43 E HA -0.127 4.223 4.350 0.000 0.000 0.241 43 E C -0.166 176.441 176.600 0.012 0.000 1.016 43 E CA 0.305 56.715 56.400 0.017 0.000 0.952 43 E CB 0.303 30.013 29.700 0.016 0.000 0.921 43 E HN 0.439 nan 8.360 nan 0.000 0.515 44 R N 4.998 125.484 120.500 -0.024 0.000 2.638 44 R HA 0.136 4.476 4.340 0.000 0.000 0.268 44 R C -2.086 174.241 176.300 0.045 0.000 1.006 44 R CA -0.919 55.175 56.100 -0.010 0.000 1.088 44 R CB -0.245 29.964 30.300 -0.151 0.000 0.950 44 R HN 0.150 nan 8.270 nan 0.000 0.419 45 P HA 0.120 nan 4.420 nan 0.000 0.278 45 P C -0.618 176.825 177.300 0.238 0.000 1.238 45 P CA -0.445 62.747 63.100 0.153 0.000 0.794 45 P CB 0.974 32.762 31.700 0.146 0.000 0.955 46 A N 3.109 126.035 122.820 0.177 0.000 2.598 46 A HA -0.024 4.296 4.320 0.000 0.000 0.239 46 A C 0.045 177.779 177.584 0.250 0.000 1.032 46 A CA 0.019 52.179 52.037 0.205 0.000 0.760 46 A CB -0.905 18.165 19.000 0.116 0.000 0.946 46 A HN 0.565 nan 8.150 nan 0.000 0.512 47 F N 2.746 122.796 119.950 0.167 0.000 2.484 47 F HA 0.553 5.080 4.527 0.000 0.000 0.360 47 F C 0.075 175.826 175.800 -0.082 0.000 1.101 47 F CA 0.032 58.031 58.000 -0.003 0.000 1.251 47 F CB 0.360 39.302 39.000 -0.097 0.000 1.132 47 F HN 0.428 nan 8.300 nan 0.000 0.570 48 I N 7.640 127.612 120.570 -0.996 0.000 2.548 48 I HA 0.229 4.399 4.170 0.000 0.000 0.287 48 I C -2.268 173.119 176.117 -1.217 0.000 1.103 48 I CA -1.874 58.909 61.300 -0.862 0.000 1.049 48 I CB 2.229 39.723 38.000 -0.842 0.000 1.232 48 I HN 0.403 nan 8.210 nan 0.000 0.429 49 P HA 0.103 nan 4.420 nan 0.000 0.225 49 P C -0.648 176.365 177.300 -0.478 0.000 1.768 49 P CA -0.232 62.521 63.100 -0.579 0.000 0.943 49 P CB -0.633 30.976 31.700 -0.151 0.000 1.936 50 Y N 0.734 120.806 120.300 -0.379 0.000 2.811 50 Y HA -0.112 4.438 4.550 0.000 0.000 0.334 50 Y C 2.249 178.017 175.900 -0.221 0.000 1.247 50 Y CA 0.609 58.581 58.100 -0.212 0.000 1.526 50 Y CB -0.013 38.264 38.460 -0.305 0.000 1.284 50 Y HN 0.356 nan 8.280 nan 0.000 0.586 51 H N 2.115 121.306 119.070 0.200 0.000 2.535 51 H HA -0.076 4.480 4.556 0.000 0.000 0.273 51 H C 1.599 177.001 175.328 0.123 0.000 0.983 51 H CA 1.226 57.345 56.048 0.118 0.000 1.238 51 H CB 0.267 30.095 29.762 0.110 0.000 1.412 51 H HN 0.794 nan 8.280 nan 0.000 0.562 52 H N -0.480 118.678 119.070 0.147 0.000 2.547 52 H HA 0.172 4.728 4.556 0.000 0.000 0.266 52 H C 0.531 175.887 175.328 0.047 0.000 0.988 52 H CA 0.011 56.101 56.048 0.070 0.000 1.147 52 H CB -0.061 29.713 29.762 0.021 0.000 1.365 52 H HN 0.162 nan 8.280 nan 0.000 0.589 53 L N -0.072 120.994 121.223 -0.262 0.000 2.286 53 L HA 0.417 4.757 4.340 0.000 0.000 0.265 53 L C 0.534 177.366 176.870 -0.063 0.000 1.012 53 L CA -1.528 53.203 54.840 -0.181 0.000 0.818 53 L CB 1.133 43.028 42.059 -0.273 0.000 1.337 53 L HN -0.101 nan 8.230 nan 0.000 0.438 54 R N 0.580 121.077 120.500 -0.006 0.000 3.416 54 R HA -0.131 4.209 4.340 0.000 0.000 0.263 54 R C -0.486 175.831 176.300 0.030 0.000 1.053 54 R CA 0.272 56.395 56.100 0.039 0.000 0.705 54 R CB -1.888 28.435 30.300 0.038 0.000 1.124 54 R HN 0.320 nan 8.270 nan 0.000 0.444 55 I N 1.149 121.741 120.570 0.036 0.000 2.775 55 I HA -0.075 4.095 4.170 0.000 0.000 0.290 55 I C 0.772 176.868 176.117 -0.035 0.000 1.203 55 I CA 0.901 62.209 61.300 0.014 0.000 1.433 55 I CB 0.342 38.360 38.000 0.031 0.000 1.354 55 I HN 0.147 nan 8.210 nan 0.000 0.579 56 R N 4.596 125.051 120.500 -0.075 0.000 2.625 56 R HA 0.209 4.549 4.340 0.000 0.000 0.286 56 R C 0.545 176.762 176.300 -0.138 0.000 1.406 56 R CA -0.277 55.723 56.100 -0.166 0.000 1.052 56 R CB 1.155 31.359 30.300 -0.160 0.000 1.203 56 R HN 0.744 nan 8.270 nan 0.000 0.502 57 T N -2.053 112.407 114.554 -0.157 0.000 3.001 57 T HA 0.233 4.583 4.350 0.000 0.000 0.251 57 T C 0.515 175.129 174.700 -0.143 0.000 1.040 57 T CA 0.090 62.121 62.100 -0.114 0.000 0.985 57 T CB 0.849 69.674 68.868 -0.072 0.000 1.011 57 T HN 0.341 nan 8.240 nan 0.000 0.509 58 K N 1.665 121.929 120.400 -0.227 0.000 2.570 58 K HA 0.462 4.782 4.320 0.000 0.000 0.256 58 K C -3.165 173.209 176.600 -0.376 0.000 0.939 58 K CA -1.559 54.590 56.287 -0.230 0.000 0.833 58 K CB 1.796 34.196 32.500 -0.167 0.000 1.318 58 K HN -0.114 nan 8.250 nan 0.000 0.433 59 P HA 0.074 nan 4.420 nan 0.000 0.269 59 P C -0.580 176.438 177.300 -0.470 0.000 1.209 59 P CA 0.101 62.968 63.100 -0.390 0.000 0.776 59 P CB 0.180 31.750 31.700 -0.216 0.000 0.876 60 F N -0.010 119.671 119.950 -0.450 0.000 2.553 60 F HA -0.025 4.502 4.527 -0.000 0.000 0.356 60 F C 1.836 177.240 175.800 -0.659 0.000 1.142 60 F CA 0.313 57.816 58.000 -0.828 0.000 1.322 60 F CB -0.190 37.802 39.000 -1.680 0.000 1.126 60 F HN 0.224 nan 8.300 nan 0.000 0.599 61 S N 1.596 117.151 115.700 -0.241 0.000 2.906 61 S HA 0.039 4.509 4.470 0.000 0.000 0.234 61 S C -0.903 173.850 174.600 0.254 0.000 0.973 61 S CA -0.170 58.071 58.200 0.067 0.000 1.036 61 S CB -1.089 62.243 63.200 0.221 0.000 0.798 61 S HN 0.573 nan 8.310 nan 0.000 0.498 62 W N -2.182 119.198 121.300 0.134 0.000 3.074 62 W HA 0.667 5.327 4.660 -0.000 0.000 0.332 62 W C 0.357 176.895 176.519 0.031 0.000 1.253 62 W CA -0.580 56.797 57.345 0.053 0.000 1.180 62 W CB -0.085 29.378 29.460 0.005 0.000 1.445 62 W HN 0.170 nan 8.180 nan 0.000 0.573 63 G N 2.054 110.993 108.800 0.231 0.000 2.614 63 G HA2 -0.402 3.558 3.960 0.000 0.000 0.303 63 G HA3 -0.402 3.558 3.960 0.000 0.000 0.303 63 G C 0.470 175.389 174.900 0.032 0.000 1.270 63 G CA 1.450 46.608 45.100 0.098 0.000 0.988 63 G HN 1.345 nan 8.290 nan 0.000 0.551 64 D N 1.316 121.734 120.400 0.029 0.000 2.328 64 D HA 0.351 4.991 4.640 0.000 0.000 0.226 64 D C 1.805 178.109 176.300 0.006 0.000 1.066 64 D CA 1.120 55.138 54.000 0.030 0.000 0.861 64 D CB -0.499 40.337 40.800 0.061 0.000 0.912 64 D HN 2.175 nan 8.370 nan 0.000 0.521 65 G N 0.973 109.749 108.800 -0.040 0.000 2.189 65 G HA2 -0.399 3.561 3.960 0.000 0.000 0.267 65 G HA3 -0.399 3.561 3.960 0.000 0.000 0.267 65 G C 0.869 175.759 174.900 -0.018 0.000 0.975 65 G CA 0.515 45.554 45.100 -0.103 0.000 0.644 65 G HN 0.526 nan 8.290 nan 0.000 0.537 66 N N -0.625 118.130 118.700 0.092 0.000 2.171 66 N HA 0.207 4.947 4.740 0.000 0.000 0.212 66 N C 0.061 175.582 175.510 0.019 0.000 1.184 66 N CA -0.034 53.050 53.050 0.056 0.000 0.888 66 N CB 0.407 38.864 38.487 -0.050 0.000 1.038 66 N HN 0.521 nan 8.380 nan 0.000 0.517 67 H N -0.404 118.717 119.070 0.084 0.000 2.511 67 H HA 0.259 4.815 4.556 -0.000 0.000 0.328 67 H C 0.008 175.296 175.328 -0.067 0.000 1.044 67 H CA -0.645 55.366 56.048 -0.061 0.000 1.212 67 H CB 1.145 30.813 29.762 -0.156 0.000 1.428 67 H HN 0.053 nan 8.280 nan 0.000 0.483 68 T N -0.043 114.514 114.554 0.005 0.000 2.906 68 T HA -0.107 4.243 4.350 0.000 0.000 0.320 68 T C 1.399 176.185 174.700 0.142 0.000 1.088 68 T CA -0.272 61.758 62.100 -0.118 0.000 1.120 68 T CB 0.388 69.297 68.868 0.068 0.000 1.000 68 T HN 0.533 nan 8.240 nan 0.000 0.550 69 F N 1.048 120.915 119.950 -0.140 0.000 2.161 69 F HA 0.077 4.604 4.527 0.000 0.000 0.300 69 F C 1.291 176.698 175.800 -0.654 0.000 1.089 69 F CA 1.232 58.813 58.000 -0.698 0.000 1.282 69 F CB -0.107 38.211 39.000 -1.136 0.000 1.010 69 F HN 0.624 nan 8.300 nan 0.000 0.485 70 F N -1.278 118.749 119.950 0.128 0.000 2.908 70 F HA 0.164 4.691 4.527 -0.000 0.000 0.328 70 F C 0.147 176.001 175.800 0.089 0.000 1.211 70 F CA -0.796 57.249 58.000 0.075 0.000 1.291 70 F CB -0.752 38.308 39.000 0.099 0.000 0.962 70 F HN -0.200 nan 8.300 nan 0.000 0.505 71 H N 1.994 121.155 119.070 0.153 0.000 3.167 71 H HA -0.071 4.485 4.556 -0.000 0.000 0.306 71 H C 0.021 175.436 175.328 0.144 0.000 0.965 71 H CA 0.561 56.705 56.048 0.159 0.000 1.408 71 H CB 0.313 30.199 29.762 0.207 0.000 1.406 71 H HN 0.189 nan 8.280 nan 0.000 0.576 72 N N 6.208 124.676 118.700 -0.386 0.000 2.518 72 N HA 0.201 4.941 4.740 0.000 0.000 0.254 72 N C -2.222 173.039 175.510 -0.414 0.000 0.979 72 N CA -2.463 50.427 53.050 -0.266 0.000 0.930 72 N CB 1.663 40.084 38.487 -0.109 0.000 1.152 72 N HN 0.377 nan 8.380 nan 0.000 0.505 73 P HA -0.116 nan 4.420 nan 0.000 0.215 73 P C 1.391 178.691 177.300 0.001 0.000 1.153 73 P CA 0.884 63.962 63.100 -0.036 0.000 0.853 73 P CB 0.377 32.130 31.700 0.089 0.000 0.788 74 R N 0.131 120.597 120.500 -0.057 0.000 2.103 74 R HA -0.111 4.229 4.340 0.000 0.000 0.242 74 R C 1.618 177.876 176.300 -0.069 0.000 1.142 74 R CA 2.192 58.238 56.100 -0.090 0.000 0.960 74 R CB -0.705 29.508 30.300 -0.146 0.000 0.858 74 R HN 0.225 nan 8.270 nan 0.000 0.439 75 V N -3.403 116.511 119.914 -0.000 0.000 3.502 75 V HA 0.308 4.428 4.120 0.000 0.000 0.288 75 V C -0.281 175.967 176.094 0.257 0.000 1.461 75 V CA -0.398 61.981 62.300 0.132 0.000 1.029 75 V CB 0.360 32.211 31.823 0.046 0.000 0.843 75 V HN -0.021 nan 8.190 nan 0.000 0.438 76 N N 3.633 122.407 118.700 0.122 0.000 2.609 76 N HA 0.456 5.196 4.740 0.000 0.000 0.234 76 N C -2.922 172.674 175.510 0.144 0.000 1.001 76 N CA -1.327 51.779 53.050 0.094 0.000 0.926 76 N CB 1.495 39.970 38.487 -0.019 0.000 1.130 76 N HN 0.366 nan 8.380 nan 0.000 0.510 77 P HA 0.128 nan 4.420 nan 0.000 0.272 77 P C 0.339 177.626 177.300 -0.020 0.000 1.230 77 P CA -0.243 62.718 63.100 -0.232 0.000 0.788 77 P CB 1.403 32.800 31.700 -0.506 0.000 0.949 78 L N 2.992 124.147 121.223 -0.113 0.000 2.479 78 L HA 0.180 4.520 4.340 0.000 0.000 0.249 78 L C -0.989 175.842 176.870 -0.065 0.000 1.178 78 L CA -1.915 52.856 54.840 -0.114 0.000 0.811 78 L CB -0.044 41.898 42.059 -0.195 0.000 1.187 78 L HN 0.219 nan 8.230 nan 0.000 0.480 79 P HA -0.153 nan 4.420 nan 0.000 0.218 79 P C 1.213 178.529 177.300 0.027 0.000 1.146 79 P CA 1.328 64.452 63.100 0.040 0.000 0.813 79 P CB -0.046 31.646 31.700 -0.012 0.000 0.778 80 T N -5.279 109.194 114.554 -0.135 0.000 3.100 80 T HA 0.446 4.796 4.350 0.000 0.000 0.253 80 T C 0.932 175.309 174.700 -0.538 0.000 1.118 80 T CA 0.310 62.286 62.100 -0.208 0.000 1.058 80 T CB -0.315 68.462 68.868 -0.151 0.000 0.953 80 T HN 0.301 nan 8.240 nan 0.000 0.515 81 G N 0.073 108.257 108.800 -1.026 0.000 2.343 81 G HA2 0.139 4.099 3.960 0.000 0.000 0.465 81 G HA3 0.139 4.099 3.960 0.000 0.000 0.465 81 G C -1.122 173.287 174.900 -0.818 0.000 1.282 81 G CA -1.054 43.001 45.100 -1.742 0.000 0.996 81 G HN 0.224 nan 8.290 nan 0.000 0.521 82 Y N 1.098 121.125 120.300 -0.455 0.000 2.546 82 Y HA 0.365 4.915 4.550 0.000 0.000 0.351 82 Y C 1.656 177.497 175.900 -0.098 0.000 1.266 82 Y CA 0.734 58.740 58.100 -0.157 0.000 1.487 82 Y CB 0.372 38.792 38.460 -0.067 0.000 1.365 82 Y HN 0.541 nan 8.280 nan 0.000 0.642 83 E N 0.801 121.120 120.200 0.198 0.000 2.314 83 E HA 0.178 4.528 4.350 0.000 0.000 0.262 83 E C -0.296 176.358 176.600 0.090 0.000 1.093 83 E CA -1.023 55.455 56.400 0.130 0.000 0.908 83 E CB 0.806 30.622 29.700 0.193 0.000 1.091 83 E HN 0.354 nan 8.360 nan 0.000 0.425 84 K N 0.000 120.437 120.400 0.061 0.000 2.780 84 K HA 0.000 4.320 4.320 0.000 0.000 0.191 84 K CA 0.000 56.309 56.287 0.036 0.000 0.838 84 K CB 0.000 32.517 32.500 0.028 0.000 1.064 84 K HN 0.000 nan 8.250 nan 0.000 0.543