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 3ag1_1_G 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 0.000 177.576 177.584 -0.014 0.000 1.274 1 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 2 S N -0.449 115.241 115.700 -0.016 0.000 2.679 2 S HA 0.525 4.995 4.470 -0.000 0.000 0.258 2 S C 1.079 175.673 174.600 -0.011 0.000 1.068 2 S CA 1.771 59.960 58.200 -0.018 0.000 1.115 2 S CB -0.122 63.059 63.200 -0.032 0.000 1.078 2 S HN 2.728 nan 8.310 nan 0.000 0.603 3 A N 0.956 123.767 122.820 -0.015 0.000 1.256 3 A HA 0.173 4.493 4.320 -0.000 0.000 0.215 3 A C 1.050 178.618 177.584 -0.027 0.000 0.696 3 A CA 0.913 52.937 52.037 -0.021 0.000 1.098 3 A CB -1.945 17.040 19.000 -0.027 0.000 1.470 3 A HN 2.065 nan 8.150 nan 0.000 0.723 4 A N -2.123 120.677 122.820 -0.033 0.000 2.376 4 A HA 0.357 4.677 4.320 -0.000 0.000 0.221 4 A C 0.383 177.939 177.584 -0.046 0.000 2.885 4 A CA 1.094 53.111 52.037 -0.034 0.000 1.641 4 A CB -1.124 17.858 19.000 -0.031 0.000 0.166 4 A HN 0.961 nan 8.150 nan 0.000 0.607 5 K N -1.736 118.629 120.400 -0.057 0.000 4.260 5 K HA 0.763 5.083 4.320 -0.000 0.000 0.295 5 K C 1.289 177.850 176.600 -0.065 0.000 1.029 5 K CA -0.028 56.208 56.287 -0.084 0.000 1.752 5 K CB 0.319 32.735 32.500 -0.141 0.000 3.226 5 K HN 0.778 nan 8.250 nan 0.000 0.891 6 G N 0.330 109.087 108.800 -0.072 0.000 4.371 6 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.160 6 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.160 6 G C 0.572 175.461 174.900 -0.017 0.000 1.271 6 G CA 0.532 45.611 45.100 -0.035 0.000 0.982 6 G HN 0.500 nan 8.290 nan 0.000 0.318 7 D N 1.118 121.480 120.400 -0.063 0.000 4.551 7 D HA -0.345 4.295 4.640 -0.000 0.000 0.191 7 D C 1.426 177.717 176.300 -0.016 0.000 1.416 7 D CA 2.032 55.997 54.000 -0.058 0.000 0.898 7 D CB -0.524 40.205 40.800 -0.119 0.000 0.859 7 D HN 0.563 nan 8.370 nan 0.000 0.592 8 H N -1.061 117.967 119.070 -0.071 0.000 2.409 8 H HA -0.233 4.323 4.556 -0.000 0.000 0.294 8 H C 1.688 177.006 175.328 -0.017 0.000 1.031 8 H CA 1.129 57.150 56.048 -0.044 0.000 1.017 8 H CB -0.631 29.110 29.762 -0.035 0.000 1.273 8 H HN 0.368 nan 8.280 nan 0.000 0.545 9 G N -1.283 107.553 108.800 0.060 0.000 2.439 9 G HA2 0.118 4.078 3.960 -0.000 0.000 0.212 9 G HA3 0.118 4.078 3.960 -0.000 0.000 0.212 9 G C 0.964 175.883 174.900 0.032 0.000 1.199 9 G CA 0.408 45.536 45.100 0.047 0.000 0.807 9 G HN 0.519 nan 8.290 nan 0.000 0.537 13 A N -0.052 122.878 122.820 0.183 0.000 1.903 13 A HA -0.124 4.196 4.320 -0.000 0.000 0.219 13 A C 2.277 179.966 177.584 0.174 0.000 1.191 13 A CA 2.503 54.646 52.037 0.177 0.000 0.638 13 A CB -0.564 18.497 19.000 0.103 0.000 0.823 13 A HN 0.770 nan 8.150 nan 0.000 0.451 14 R N -1.047 119.526 120.500 0.122 0.000 2.083 14 R HA -0.144 4.196 4.340 -0.000 0.000 0.237 14 R C 2.219 178.595 176.300 0.126 0.000 1.137 14 R CA 2.180 58.343 56.100 0.106 0.000 0.951 14 R CB -0.677 29.665 30.300 0.068 0.000 0.851 14 R HN 0.517 nan 8.270 nan 0.000 0.434 15 T N -0.419 114.176 114.554 0.067 0.000 2.708 15 T HA -0.174 4.176 4.350 -0.000 0.000 0.266 15 T C 1.242 175.838 174.700 -0.173 0.000 1.037 15 T CA 1.726 63.787 62.100 -0.065 0.000 1.146 15 T CB -0.327 68.389 68.868 -0.253 0.000 0.865 15 T HN 0.468 nan 8.240 nan 0.000 0.435 16 W N 1.413 122.720 121.300 0.012 0.000 2.402 16 W HA 0.081 4.741 4.660 -0.000 0.000 0.286 16 W C 2.724 179.222 176.519 -0.035 0.000 1.221 16 W CA 0.414 57.742 57.345 -0.028 0.000 1.257 16 W CB -0.165 29.267 29.460 -0.047 0.000 1.120 16 W HN 0.110 nan 8.180 nan 0.000 0.551 17 R N 0.226 120.838 120.500 0.187 0.000 2.075 17 R HA -0.174 4.166 4.340 -0.000 0.000 0.232 17 R C 2.221 178.610 176.300 0.148 0.000 1.126 17 R CA 1.529 57.677 56.100 0.080 0.000 0.963 17 R CB -0.992 29.392 30.300 0.141 0.000 0.858 17 R HN 0.246 nan 8.270 nan 0.000 0.435 18 F N 1.099 121.068 119.950 0.032 0.000 2.120 18 F HA -0.272 4.255 4.527 -0.000 0.000 0.300 18 F C 1.799 177.591 175.800 -0.014 0.000 1.095 18 F CA 1.086 59.106 58.000 0.034 0.000 1.249 18 F CB 0.044 39.027 39.000 -0.027 0.000 0.995 18 F HN 0.080 nan 8.300 nan 0.000 0.480 19 L N -0.474 120.782 121.223 0.054 0.000 2.156 19 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 19 L C 2.320 179.182 176.870 -0.014 0.000 1.095 19 L CA 1.417 56.201 54.840 -0.093 0.000 0.770 19 L CB -0.858 41.075 42.059 -0.211 0.000 0.914 19 L HN 0.102 nan 8.230 nan 0.000 0.439 20 T N -0.392 114.133 114.554 -0.048 0.000 2.674 20 T HA -0.163 4.187 4.350 -0.000 0.000 0.265 20 T C 1.566 176.170 174.700 -0.160 0.000 1.039 20 T CA 1.644 63.634 62.100 -0.184 0.000 1.150 20 T CB -0.306 68.297 68.868 -0.442 0.000 0.864 20 T HN 0.191 nan 8.240 nan 0.000 0.427 21 F N 0.505 120.521 119.950 0.110 0.000 2.416 21 F HA 0.241 4.768 4.527 -0.000 0.000 0.296 21 F C 2.571 178.431 175.800 0.101 0.000 1.099 21 F CA 0.199 58.253 58.000 0.090 0.000 1.427 21 F CB -0.018 39.030 39.000 0.080 0.000 1.079 21 F HN 0.226 nan 8.300 nan 0.000 0.536 22 G N -0.841 108.143 108.800 0.307 0.000 2.744 22 G HA2 0.053 4.013 3.960 -0.000 0.000 0.211 22 G HA3 0.053 4.013 3.960 -0.000 0.000 0.211 22 G C 1.090 176.045 174.900 0.092 0.000 1.146 22 G CA 0.489 45.729 45.100 0.234 0.000 0.787 22 G HN 0.282 nan 8.290 nan 0.000 0.534 23 L N -1.027 120.223 121.223 0.045 0.000 2.688 23 L HA 0.616 4.956 4.340 -0.000 0.000 0.216 23 L C 2.553 179.429 176.870 0.009 0.000 1.036 23 L CA 1.367 56.207 54.840 -0.001 0.000 0.906 23 L CB -0.446 41.578 42.059 -0.058 0.000 1.501 23 L HN 0.009 nan 8.230 nan 0.000 0.489 24 A N 0.372 123.198 122.820 0.010 0.000 1.840 24 A HA -0.013 4.307 4.320 -0.000 0.000 0.214 24 A C 2.100 179.695 177.584 0.018 0.000 1.198 24 A CA 1.912 53.953 52.037 0.007 0.000 0.608 24 A CB -0.928 18.072 19.000 0.000 0.000 0.839 24 A HN 0.414 nan 8.150 nan 0.000 0.443 25 L N -0.391 120.857 121.223 0.042 0.000 2.017 25 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 25 L C -0.457 176.447 176.870 0.057 0.000 1.073 25 L CA 1.445 56.325 54.840 0.066 0.000 0.745 25 L CB -1.581 40.561 42.059 0.139 0.000 0.894 25 L HN 0.242 nan 8.230 nan 0.000 0.432 26 P HA -0.136 nan 4.420 nan 0.000 0.216 26 P C 1.721 179.028 177.300 0.012 0.000 1.150 26 P CA 1.394 64.519 63.100 0.041 0.000 0.843 26 P CB 0.034 31.762 31.700 0.046 0.000 0.787 27 S N -0.773 114.929 115.700 0.004 0.000 2.382 27 S HA -0.111 4.359 4.470 -0.000 0.000 0.228 27 S C 2.003 176.587 174.600 -0.027 0.000 1.027 27 S CA 1.202 59.393 58.200 -0.015 0.000 0.991 27 S CB -1.233 61.956 63.200 -0.017 0.000 0.823 27 S HN -0.013 nan 8.310 nan 0.000 0.469 28 V N 1.988 121.890 119.914 -0.019 0.000 2.358 28 V HA -0.174 3.946 4.120 -0.000 0.000 0.246 28 V C 2.682 178.748 176.094 -0.046 0.000 1.047 28 V CA 1.625 63.904 62.300 -0.035 0.000 1.035 28 V CB -1.230 30.581 31.823 -0.019 0.000 0.658 28 V HN 0.545 nan 8.190 nan 0.000 0.452 29 A N -0.215 122.594 122.820 -0.019 0.000 1.902 29 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 29 A C 2.215 179.776 177.584 -0.039 0.000 1.181 29 A CA 1.821 53.848 52.037 -0.017 0.000 0.623 29 A CB -0.532 18.474 19.000 0.011 0.000 0.818 29 A HN 0.508 nan 8.150 nan 0.000 0.443 30 L N -0.991 120.208 121.223 -0.039 0.000 2.056 30 L HA -0.224 4.116 4.340 -0.000 0.000 0.207 30 L C 2.606 179.422 176.870 -0.090 0.000 1.078 30 L CA 1.211 56.019 54.840 -0.052 0.000 0.749 30 L CB -0.616 41.419 42.059 -0.040 0.000 0.901 30 L HN 0.470 nan 8.230 nan 0.000 0.433 31 C N -0.917 118.319 119.300 -0.106 0.000 2.432 31 C HA -0.104 4.356 4.460 -0.000 0.000 0.280 31 C C 2.879 177.734 174.990 -0.226 0.000 1.353 31 C CA 1.054 59.981 59.018 -0.151 0.000 1.766 31 C CB -0.850 26.808 27.740 -0.136 0.000 1.924 31 C HN 0.523 nan 8.230 nan 0.000 0.509 32 T N 0.993 115.418 114.554 -0.216 0.000 2.770 32 T HA -0.087 4.263 4.350 -0.000 0.000 0.263 32 T C 1.895 176.443 174.700 -0.253 0.000 1.039 32 T CA 0.839 62.746 62.100 -0.321 0.000 1.142 32 T CB -0.241 68.505 68.868 -0.203 0.000 0.868 32 T HN 0.340 nan 8.240 nan 0.000 0.435 33 L N 2.119 123.271 121.223 -0.119 0.000 1.970 33 L HA -0.173 4.167 4.340 -0.000 0.000 0.212 33 L C 2.525 179.332 176.870 -0.105 0.000 1.071 33 L CA 1.794 56.600 54.840 -0.057 0.000 0.751 33 L CB -1.063 40.972 42.059 -0.040 0.000 0.889 33 L HN 0.413 nan 8.230 nan 0.000 0.432 34 N N -0.965 117.634 118.700 -0.169 0.000 2.247 34 N HA -0.206 4.534 4.740 -0.000 0.000 0.189 34 N C 1.716 177.020 175.510 -0.343 0.000 1.009 34 N CA 1.749 54.627 53.050 -0.287 0.000 0.872 34 N CB 0.255 38.574 38.487 -0.280 0.000 0.980 34 N HN 0.258 nan 8.380 nan 0.000 0.436 35 S N -0.962 114.573 115.700 -0.274 0.000 2.387 35 S HA 0.070 4.540 4.470 -0.000 0.000 0.221 35 S C 0.335 174.947 174.600 0.019 0.000 1.041 35 S CA 0.128 58.166 58.200 -0.270 0.000 0.959 35 S CB -0.098 62.737 63.200 -0.608 0.000 0.843 35 S HN 0.421 nan 8.310 nan 0.000 0.488 36 W N 2.052 123.334 121.300 -0.030 0.000 2.136 36 W HA 0.471 5.131 4.660 -0.000 0.000 0.436 36 W C 0.733 177.251 176.519 -0.002 0.000 0.624 36 W CA -0.417 56.922 57.345 -0.010 0.000 2.276 36 W CB 0.150 29.603 29.460 -0.012 0.000 1.277 36 W HN 0.296 nan 8.180 nan 0.000 0.595 37 L N -1.651 119.712 121.223 0.234 0.000 1.978 37 L HA 0.053 4.393 4.340 -0.000 0.000 0.210 37 L C 1.619 178.666 176.870 0.294 0.000 1.184 37 L CA 0.181 55.132 54.840 0.186 0.000 1.208 37 L CB -0.110 42.012 42.059 0.105 0.000 2.497 37 L HN -0.131 nan 8.230 nan 0.000 0.519 38 H N 0.967 120.085 119.070 0.080 0.000 2.547 38 H HA 0.210 4.766 4.556 -0.000 0.000 0.272 38 H C 1.542 176.927 175.328 0.095 0.000 0.989 38 H CA 0.434 56.523 56.048 0.068 0.000 1.214 38 H CB -0.439 29.349 29.762 0.044 0.000 1.389 38 H HN 0.501 nan 8.280 nan 0.000 0.577 39 S N -0.155 115.710 115.700 0.276 0.000 2.650 39 S HA 0.340 4.810 4.470 -0.000 0.000 0.251 39 S C 0.827 175.499 174.600 0.120 0.000 1.325 39 S CA 0.110 58.455 58.200 0.240 0.000 0.967 39 S CB 0.308 63.732 63.200 0.373 0.000 1.000 39 S HN 0.711 nan 8.310 nan 0.000 0.584 40 G N -0.001 108.818 108.800 0.031 0.000 3.019 40 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.686 40 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.686 40 G C -0.736 174.168 174.900 0.006 0.000 1.056 40 G CA -0.496 44.542 45.100 -0.102 0.000 0.774 40 G HN 1.028 nan 8.290 nan 0.000 0.583 41 H N 1.718 120.801 119.070 0.023 0.000 3.004 41 H HA 0.215 4.771 4.556 -0.000 0.000 0.316 41 H C 1.502 176.840 175.328 0.016 0.000 1.014 41 H CA 0.192 56.251 56.048 0.018 0.000 1.454 41 H CB 0.505 30.269 29.762 0.003 0.000 1.472 41 H HN 0.568 nan 8.280 nan 0.000 0.571 42 R N 2.257 122.849 120.500 0.154 0.000 2.449 42 R HA -0.033 4.307 4.340 -0.000 0.000 0.296 42 R C 0.700 177.036 176.300 0.060 0.000 1.047 42 R CA -0.119 56.031 56.100 0.084 0.000 1.018 42 R CB 0.397 30.738 30.300 0.068 0.000 0.962 42 R HN 0.580 nan 8.270 nan 0.000 0.428 43 E N 5.524 125.750 120.200 0.043 0.000 2.406 43 E HA -0.123 4.227 4.350 -0.000 0.000 0.247 43 E C -0.327 176.279 176.600 0.011 0.000 1.160 43 E CA 0.070 56.481 56.400 0.018 0.000 0.950 43 E CB 0.177 29.887 29.700 0.016 0.000 0.993 43 E HN 0.440 nan 8.360 nan 0.000 0.472 44 R N 4.589 125.077 120.500 -0.020 0.000 2.566 44 R HA 0.064 4.404 4.340 -0.000 0.000 0.273 44 R C -2.100 174.221 176.300 0.035 0.000 0.981 44 R CA -0.743 55.351 56.100 -0.011 0.000 1.091 44 R CB -0.275 29.953 30.300 -0.120 0.000 0.924 44 R HN 0.141 nan 8.270 nan 0.000 0.411 45 P HA 0.187 nan 4.420 nan 0.000 0.279 45 P C -0.811 176.627 177.300 0.230 0.000 1.252 45 P CA -0.628 62.558 63.100 0.145 0.000 0.811 45 P CB 1.118 32.904 31.700 0.142 0.000 1.035 46 A N 2.071 125.003 122.820 0.186 0.000 2.483 46 A HA 0.182 4.502 4.320 -0.000 0.000 0.238 46 A C -0.180 177.584 177.584 0.299 0.000 1.070 46 A CA -0.322 51.856 52.037 0.235 0.000 0.770 46 A CB -0.597 18.485 19.000 0.137 0.000 1.008 46 A HN 0.602 nan 8.150 nan 0.000 0.497 47 F N 2.065 122.130 119.950 0.191 0.000 2.472 47 F HA 0.525 5.052 4.527 -0.000 0.000 0.364 47 F C -0.225 175.550 175.800 -0.041 0.000 1.090 47 F CA -0.095 57.928 58.000 0.039 0.000 1.188 47 F CB 0.229 39.214 39.000 -0.025 0.000 1.105 47 F HN 0.366 nan 8.300 nan 0.000 0.536 48 I N 8.758 128.820 120.570 -0.846 0.000 2.447 48 I HA 0.271 4.441 4.170 -0.000 0.000 0.287 48 I C -1.980 173.342 176.117 -1.326 0.000 1.023 48 I CA -2.043 58.677 61.300 -0.966 0.000 1.083 48 I CB 2.105 39.622 38.000 -0.805 0.000 1.245 48 I HN 0.444 nan 8.210 nan 0.000 0.434 49 P HA 0.048 nan 4.420 nan 0.000 0.228 49 P C -0.604 176.363 177.300 -0.556 0.000 1.748 49 P CA -0.261 62.352 63.100 -0.811 0.000 0.909 49 P CB -0.579 30.861 31.700 -0.433 0.000 1.882 50 Y N 0.705 120.776 120.300 -0.382 0.000 2.904 50 Y HA -0.137 4.413 4.550 -0.000 0.000 0.336 50 Y C 2.302 178.040 175.900 -0.271 0.000 1.263 50 Y CA 0.710 58.681 58.100 -0.215 0.000 1.547 50 Y CB -0.076 38.227 38.460 -0.261 0.000 1.272 50 Y HN 0.325 nan 8.280 nan 0.000 0.596 51 H N 1.884 121.086 119.070 0.220 0.000 2.512 51 H HA -0.067 4.489 4.556 -0.000 0.000 0.279 51 H C 1.632 177.051 175.328 0.152 0.000 0.999 51 H CA 1.287 57.419 56.048 0.140 0.000 1.283 51 H CB 0.224 30.061 29.762 0.124 0.000 1.421 51 H HN 0.791 nan 8.280 nan 0.000 0.554 52 H N -0.578 118.582 119.070 0.151 0.000 2.547 52 H HA 0.211 4.767 4.556 -0.000 0.000 0.266 52 H C 0.456 175.817 175.328 0.054 0.000 0.988 52 H CA 0.044 56.138 56.048 0.077 0.000 1.147 52 H CB -0.097 29.683 29.762 0.030 0.000 1.365 52 H HN 0.160 nan 8.280 nan 0.000 0.589 53 L N 0.073 121.171 121.223 -0.207 0.000 2.283 53 L HA 0.401 4.741 4.340 -0.000 0.000 0.259 53 L C 0.284 177.132 176.870 -0.037 0.000 1.027 53 L CA -1.548 53.196 54.840 -0.161 0.000 0.828 53 L CB 1.556 43.471 42.059 -0.240 0.000 1.380 53 L HN -0.083 nan 8.230 nan 0.000 0.425 54 R N 0.801 121.311 120.500 0.015 0.000 3.333 54 R HA -0.133 4.207 4.340 -0.000 0.000 0.256 54 R C -0.719 175.600 176.300 0.031 0.000 1.010 54 R CA 0.302 56.429 56.100 0.046 0.000 0.680 54 R CB -1.984 28.348 30.300 0.053 0.000 1.102 54 R HN 0.284 nan 8.270 nan 0.000 0.440 55 I N 1.028 121.620 120.570 0.036 0.000 2.588 55 I HA 0.056 4.226 4.170 -0.000 0.000 0.283 55 I C 0.807 176.900 176.117 -0.040 0.000 1.119 55 I CA 0.408 61.714 61.300 0.011 0.000 1.419 55 I CB 0.637 38.651 38.000 0.024 0.000 1.394 55 I HN 0.139 nan 8.210 nan 0.000 0.562 56 R N 4.686 125.142 120.500 -0.074 0.000 2.576 56 R HA 0.213 4.553 4.340 -0.000 0.000 0.283 56 R C 0.673 176.894 176.300 -0.133 0.000 1.493 56 R CA -0.195 55.810 56.100 -0.158 0.000 1.170 56 R CB 1.042 31.262 30.300 -0.133 0.000 1.189 56 R HN 0.730 nan 8.270 nan 0.000 0.542 57 T N -2.028 112.438 114.554 -0.147 0.000 3.014 57 T HA 0.174 4.524 4.350 -0.000 0.000 0.250 57 T C 0.622 175.244 174.700 -0.130 0.000 1.060 57 T CA 0.215 62.254 62.100 -0.103 0.000 1.040 57 T CB 0.798 69.623 68.868 -0.072 0.000 0.971 57 T HN 0.332 nan 8.240 nan 0.000 0.497 58 K N 1.438 121.716 120.400 -0.203 0.000 2.546 58 K HA 0.550 4.870 4.320 -0.000 0.000 0.264 58 K C -3.204 173.194 176.600 -0.337 0.000 0.937 58 K CA -1.711 54.452 56.287 -0.208 0.000 0.833 58 K CB 1.821 34.225 32.500 -0.160 0.000 1.378 58 K HN -0.153 nan 8.250 nan 0.000 0.432 59 P HA 0.158 nan 4.420 nan 0.000 0.274 59 P C -0.726 176.317 177.300 -0.428 0.000 1.231 59 P CA -0.075 62.818 63.100 -0.345 0.000 0.790 59 P CB 0.255 31.839 31.700 -0.192 0.000 0.951 60 F N -0.128 119.568 119.950 -0.423 0.000 2.490 60 F HA 0.027 4.554 4.527 -0.000 0.000 0.336 60 F C 1.741 177.130 175.800 -0.684 0.000 1.178 60 F CA 0.255 57.793 58.000 -0.770 0.000 1.301 60 F CB 0.181 38.323 39.000 -1.430 0.000 1.175 60 F HN 0.203 nan 8.300 nan 0.000 0.593 61 S N 1.198 116.706 115.700 -0.320 0.000 2.763 61 S HA 0.085 4.555 4.470 -0.000 0.000 0.237 61 S C -0.991 173.737 174.600 0.212 0.000 0.966 61 S CA -0.327 57.889 58.200 0.027 0.000 1.017 61 S CB -0.937 62.397 63.200 0.224 0.000 0.780 61 S HN 0.570 nan 8.310 nan 0.000 0.476 62 W N -1.737 119.646 121.300 0.138 0.000 3.025 62 W HA 0.713 5.373 4.660 -0.000 0.000 0.343 62 W C 0.393 176.942 176.519 0.049 0.000 1.246 62 W CA -0.520 56.868 57.345 0.071 0.000 1.178 62 W CB -0.072 29.423 29.460 0.059 0.000 1.463 62 W HN 0.215 nan 8.180 nan 0.000 0.578 63 G N 1.851 110.773 108.800 0.203 0.000 2.574 63 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.286 63 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.286 63 G C 0.381 175.285 174.900 0.007 0.000 1.212 63 G CA 1.330 46.483 45.100 0.087 0.000 0.979 63 G HN 1.378 nan 8.290 nan 0.000 0.557 64 D N 1.077 121.476 120.400 -0.002 0.000 2.328 64 D HA 0.389 5.029 4.640 -0.000 0.000 0.221 64 D C 1.762 178.057 176.300 -0.009 0.000 1.072 64 D CA 1.159 55.164 54.000 0.008 0.000 0.850 64 D CB -0.279 40.546 40.800 0.042 0.000 0.922 64 D HN 2.214 nan 8.370 nan 0.000 0.516 65 G N 0.801 109.561 108.800 -0.068 0.000 2.176 65 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.253 65 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.253 65 G C 0.873 175.773 174.900 0.001 0.000 0.979 65 G CA 0.322 45.359 45.100 -0.105 0.000 0.641 65 G HN 0.512 nan 8.290 nan 0.000 0.530 66 N N -0.377 118.372 118.700 0.082 0.000 2.159 66 N HA 0.219 4.959 4.740 -0.000 0.000 0.217 66 N C -0.048 175.443 175.510 -0.031 0.000 1.223 66 N CA 0.018 53.098 53.050 0.050 0.000 0.896 66 N CB 0.438 38.893 38.487 -0.052 0.000 1.064 66 N HN 0.520 nan 8.380 nan 0.000 0.518 67 H N -0.598 118.474 119.070 0.004 0.000 2.489 67 H HA 0.327 4.883 4.556 -0.000 0.000 0.343 67 H C 0.191 175.450 175.328 -0.115 0.000 1.086 67 H CA -0.606 55.379 56.048 -0.104 0.000 1.198 67 H CB 1.389 31.030 29.762 -0.201 0.000 1.490 67 H HN 0.047 nan 8.280 nan 0.000 0.504 68 T N -0.678 113.869 114.554 -0.012 0.000 2.726 68 T HA -0.021 4.329 4.350 -0.000 0.000 0.294 68 T C 1.237 176.032 174.700 0.157 0.000 1.013 68 T CA -0.396 61.611 62.100 -0.155 0.000 0.996 68 T CB 0.524 69.408 68.868 0.025 0.000 1.016 68 T HN 0.506 nan 8.240 nan 0.000 0.529 69 F N -0.173 119.681 119.950 -0.161 0.000 2.206 69 F HA 0.245 4.772 4.527 -0.000 0.000 0.298 69 F C 1.135 176.555 175.800 -0.633 0.000 1.090 69 F CA 0.727 58.359 58.000 -0.614 0.000 1.323 69 F CB 0.042 38.429 39.000 -1.021 0.000 1.028 69 F HN 0.526 nan 8.300 nan 0.000 0.492 70 F N -0.904 119.121 119.950 0.124 0.000 2.928 70 F HA 0.171 4.698 4.527 -0.000 0.000 0.337 70 F C 0.006 175.852 175.800 0.077 0.000 1.259 70 F CA -0.780 57.256 58.000 0.059 0.000 1.267 70 F CB -0.780 38.271 39.000 0.085 0.000 0.986 70 F HN -0.180 nan 8.300 nan 0.000 0.507 71 H N 1.903 121.049 119.070 0.127 0.000 3.157 71 H HA -0.019 4.537 4.556 -0.000 0.000 0.299 71 H C -0.000 175.402 175.328 0.124 0.000 0.961 71 H CA 0.439 56.569 56.048 0.135 0.000 1.428 71 H CB 0.318 30.187 29.762 0.178 0.000 1.459 71 H HN 0.203 nan 8.280 nan 0.000 0.566 72 N N 6.402 124.857 118.700 -0.409 0.000 2.518 72 N HA 0.203 4.943 4.740 -0.000 0.000 0.254 72 N C -2.211 173.056 175.510 -0.404 0.000 0.979 72 N CA -2.549 50.346 53.050 -0.258 0.000 0.930 72 N CB 1.635 40.058 38.487 -0.107 0.000 1.152 72 N HN 0.379 nan 8.380 nan 0.000 0.505 73 P HA -0.121 nan 4.420 nan 0.000 0.217 73 P C 1.253 178.567 177.300 0.023 0.000 1.148 73 P CA 0.882 63.974 63.100 -0.012 0.000 0.828 73 P CB 0.392 32.161 31.700 0.116 0.000 0.783 74 R N 0.065 120.539 120.500 -0.043 0.000 2.115 74 R HA -0.041 4.299 4.340 -0.000 0.000 0.226 74 R C 1.533 177.806 176.300 -0.045 0.000 1.100 74 R CA 1.700 57.755 56.100 -0.075 0.000 0.980 74 R CB -0.336 29.890 30.300 -0.124 0.000 0.875 74 R HN 0.219 nan 8.270 nan 0.000 0.445 75 V N -3.146 116.783 119.914 0.024 0.000 3.451 75 V HA 0.322 4.442 4.120 -0.000 0.000 0.288 75 V C -0.346 175.878 176.094 0.216 0.000 1.502 75 V CA -0.492 61.889 62.300 0.134 0.000 1.026 75 V CB 0.349 32.190 31.823 0.031 0.000 0.840 75 V HN -0.031 nan 8.190 nan 0.000 0.437 76 N N 3.547 122.298 118.700 0.086 0.000 2.511 76 N HA 0.474 5.214 4.740 -0.000 0.000 0.249 76 N C -3.034 172.452 175.510 -0.040 0.000 0.971 76 N CA -1.234 51.819 53.050 0.005 0.000 0.938 76 N CB 1.710 40.151 38.487 -0.076 0.000 1.131 76 N HN 0.315 nan 8.380 nan 0.000 0.505 77 P HA 0.159 nan 4.420 nan 0.000 0.271 77 P C 0.350 177.484 177.300 -0.276 0.000 1.218 77 P CA -0.243 62.487 63.100 -0.618 0.000 0.780 77 P CB 1.288 32.387 31.700 -1.002 0.000 0.901 78 L N 3.822 124.860 121.223 -0.308 0.000 2.482 78 L HA 0.163 4.503 4.340 -0.000 0.000 0.242 78 L C -0.949 175.794 176.870 -0.212 0.000 1.210 78 L CA -1.779 52.920 54.840 -0.236 0.000 0.819 78 L CB -0.408 41.493 42.059 -0.263 0.000 1.203 78 L HN 0.228 nan 8.230 nan 0.000 0.495 79 P HA -0.137 nan 4.420 nan 0.000 0.219 79 P C 1.070 178.399 177.300 0.048 0.000 1.146 79 P CA 1.242 64.349 63.100 0.011 0.000 0.808 79 P CB -0.069 31.623 31.700 -0.012 0.000 0.779 80 T N -4.820 109.672 114.554 -0.103 0.000 3.169 80 T HA 0.488 4.838 4.350 -0.000 0.000 0.250 80 T C 0.889 175.369 174.700 -0.365 0.000 1.111 80 T CA 0.113 62.151 62.100 -0.103 0.000 1.010 80 T CB -0.477 68.339 68.868 -0.086 0.000 0.984 80 T HN 0.305 nan 8.240 nan 0.000 0.537 81 G N 0.488 108.659 108.800 -1.049 0.000 2.434 81 G HA2 0.015 3.975 3.960 -0.000 0.000 0.671 81 G HA3 0.015 3.975 3.960 -0.000 0.000 0.671 81 G C -1.073 173.285 174.900 -0.903 0.000 1.280 81 G CA -1.156 42.900 45.100 -1.739 0.000 0.975 81 G HN 0.284 nan 8.290 nan 0.000 0.510 82 Y N 1.513 121.513 120.300 -0.499 0.000 2.578 82 Y HA 0.364 4.914 4.550 -0.000 0.000 0.339 82 Y C 1.600 177.423 175.900 -0.129 0.000 1.231 82 Y CA 0.648 58.621 58.100 -0.212 0.000 1.461 82 Y CB 0.433 38.827 38.460 -0.110 0.000 1.323 82 Y HN 0.544 nan 8.280 nan 0.000 0.590 83 E N 2.225 122.503 120.200 0.129 0.000 2.373 83 E HA 0.109 4.459 4.350 -0.000 0.000 0.263 83 E C -0.241 176.412 176.600 0.090 0.000 1.073 83 E CA -0.928 55.531 56.400 0.098 0.000 0.894 83 E CB 0.609 30.398 29.700 0.148 0.000 1.008 83 E HN 0.382 nan 8.360 nan 0.000 0.420 84 K N 0.000 120.434 120.400 0.056 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 32.515 32.500 0.025 0.000 1.064 84 K HN 0.000 nan 8.250 nan 0.000 0.543