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 3abk_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 0.000 177.583 177.584 -0.001 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 S N 0.032 115.728 115.700 -0.006 0.000 2.528 2 S HA 0.390 4.860 4.470 -0.000 0.000 0.219 2 S C 1.672 176.270 174.600 -0.003 0.000 0.985 2 S CA 1.678 59.877 58.200 -0.003 0.000 0.914 2 S CB -0.069 63.123 63.200 -0.013 0.000 0.776 2 S HN 2.482 nan 8.310 nan 0.000 0.526 3 A N 0.248 123.063 122.820 -0.009 0.000 1.360 3 A HA -0.018 4.302 4.320 -0.000 0.000 0.215 3 A C 1.114 178.685 177.584 -0.022 0.000 0.516 3 A CA 0.847 52.874 52.037 -0.017 0.000 1.108 3 A CB -1.701 17.284 19.000 -0.025 0.000 1.464 3 A HN 1.707 nan 8.150 nan 0.000 0.721 4 A N -2.115 120.687 122.820 -0.030 0.000 2.376 4 A HA 0.372 4.692 4.320 -0.000 0.000 0.221 4 A C 0.127 177.686 177.584 -0.042 0.000 2.885 4 A CA 0.990 53.009 52.037 -0.030 0.000 1.641 4 A CB -1.083 17.902 19.000 -0.024 0.000 0.166 4 A HN 1.079 nan 8.150 nan 0.000 0.607 5 K N -1.736 118.629 120.400 -0.058 0.000 1.966 5 K HA 0.819 5.139 4.320 -0.000 0.000 0.252 5 K C 1.096 177.652 176.600 -0.074 0.000 1.033 5 K CA -0.450 55.785 56.287 -0.086 0.000 1.000 5 K CB 0.816 33.233 32.500 -0.138 0.000 1.778 5 K HN 0.471 nan 8.250 nan 0.000 0.750 6 G N -0.395 108.348 108.800 -0.095 0.000 2.861 6 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.140 6 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.140 6 G C 0.366 175.237 174.900 -0.047 0.000 1.440 6 G CA 1.007 46.073 45.100 -0.057 0.000 0.907 6 G HN 0.766 nan 8.290 nan 0.000 0.686 7 D N 0.217 120.567 120.400 -0.083 0.000 3.572 7 D HA -0.472 4.168 4.640 -0.000 0.000 0.468 7 D C 1.454 177.745 176.300 -0.014 0.000 0.909 7 D CA 3.045 56.994 54.000 -0.085 0.000 1.493 7 D CB -1.183 39.506 40.800 -0.185 0.000 0.552 7 D HN 0.545 nan 8.370 nan 0.000 0.550 8 H N -0.856 118.162 119.070 -0.087 0.000 3.212 8 H HA -0.285 4.271 4.556 -0.000 0.000 0.320 8 H C 1.763 177.075 175.328 -0.027 0.000 0.904 8 H CA 1.670 57.686 56.048 -0.054 0.000 1.212 8 H CB -1.006 28.733 29.762 -0.038 0.000 1.384 8 H HN 0.445 nan 8.280 nan 0.000 0.346 9 G N -0.850 107.982 108.800 0.052 0.000 2.545 9 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.222 9 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.222 9 G C 0.834 175.755 174.900 0.035 0.000 1.126 9 G CA 1.271 46.394 45.100 0.038 0.000 0.754 9 G HN 0.817 nan 8.290 nan 0.000 0.583 13 A N -0.348 122.582 122.820 0.183 0.000 1.933 13 A HA -0.017 4.303 4.320 -0.000 0.000 0.218 13 A C 2.227 179.916 177.584 0.174 0.000 1.175 13 A CA 2.291 54.437 52.037 0.182 0.000 0.628 13 A CB -0.452 18.615 19.000 0.112 0.000 0.814 13 A HN 0.645 nan 8.150 nan 0.000 0.444 14 R N -0.969 119.608 120.500 0.129 0.000 2.081 14 R HA -0.111 4.229 4.340 -0.000 0.000 0.235 14 R C 2.175 178.559 176.300 0.139 0.000 1.131 14 R CA 1.973 58.144 56.100 0.119 0.000 0.960 14 R CB -0.511 29.843 30.300 0.091 0.000 0.856 14 R HN 0.498 nan 8.270 nan 0.000 0.436 15 T N -0.499 114.099 114.554 0.074 0.000 2.746 15 T HA -0.160 4.190 4.350 -0.000 0.000 0.267 15 T C 1.140 175.724 174.700 -0.195 0.000 1.039 15 T CA 1.591 63.644 62.100 -0.079 0.000 1.142 15 T CB -0.271 68.446 68.868 -0.252 0.000 0.866 15 T HN 0.442 nan 8.240 nan 0.000 0.444 16 W N 1.582 122.897 121.300 0.025 0.000 2.402 16 W HA 0.096 4.756 4.660 -0.000 0.000 0.286 16 W C 2.686 179.208 176.519 0.004 0.000 1.221 16 W CA 0.245 57.587 57.345 -0.005 0.000 1.257 16 W CB -0.162 29.281 29.460 -0.029 0.000 1.120 16 W HN 0.065 nan 8.180 nan 0.000 0.551 17 R N 0.370 120.993 120.500 0.204 0.000 2.075 17 R HA -0.185 4.155 4.340 -0.000 0.000 0.232 17 R C 2.142 178.554 176.300 0.187 0.000 1.126 17 R CA 1.542 57.718 56.100 0.127 0.000 0.963 17 R CB -1.163 29.242 30.300 0.174 0.000 0.858 17 R HN 0.268 nan 8.270 nan 0.000 0.435 18 F N 1.450 121.421 119.950 0.036 0.000 2.091 18 F HA -0.290 4.237 4.527 -0.000 0.000 0.299 18 F C 2.081 177.868 175.800 -0.022 0.000 1.103 18 F CA 1.298 59.311 58.000 0.022 0.000 1.228 18 F CB -0.059 38.914 39.000 -0.044 0.000 0.984 18 F HN 0.033 nan 8.300 nan 0.000 0.477 19 L N -0.452 120.844 121.223 0.122 0.000 2.046 19 L HA -0.246 4.094 4.340 -0.000 0.000 0.208 19 L C 2.329 179.224 176.870 0.042 0.000 1.077 19 L CA 1.699 56.526 54.840 -0.022 0.000 0.747 19 L CB -1.190 40.744 42.059 -0.208 0.000 0.896 19 L HN 0.139 nan 8.230 nan 0.000 0.432 20 T N -0.421 114.135 114.554 0.004 0.000 2.684 20 T HA -0.171 4.179 4.350 -0.000 0.000 0.267 20 T C 1.566 176.174 174.700 -0.153 0.000 1.036 20 T CA 1.685 63.693 62.100 -0.154 0.000 1.148 20 T CB -0.301 68.317 68.868 -0.416 0.000 0.863 20 T HN 0.205 nan 8.240 nan 0.000 0.436 21 F N 0.177 120.187 119.950 0.101 0.000 2.619 21 F HA 0.292 4.819 4.527 -0.000 0.000 0.293 21 F C 2.505 178.354 175.800 0.082 0.000 1.119 21 F CA 0.007 58.048 58.000 0.069 0.000 1.445 21 F CB 0.180 39.201 39.000 0.036 0.000 1.119 21 F HN 0.219 nan 8.300 nan 0.000 0.573 22 G N -0.757 108.223 108.800 0.301 0.000 2.719 22 G HA2 0.043 4.003 3.960 -0.000 0.000 0.211 22 G HA3 0.043 4.003 3.960 -0.000 0.000 0.211 22 G C 1.091 176.084 174.900 0.155 0.000 1.140 22 G CA 0.413 45.674 45.100 0.268 0.000 0.790 22 G HN 0.251 nan 8.290 nan 0.000 0.529 23 L N -0.538 120.748 121.223 0.104 0.000 2.638 23 L HA 0.628 4.968 4.340 -0.000 0.000 0.195 23 L C 2.667 179.563 176.870 0.043 0.000 1.065 23 L CA 1.434 56.302 54.840 0.047 0.000 0.859 23 L CB -0.435 41.623 42.059 -0.003 0.000 1.269 23 L HN 0.031 nan 8.230 nan 0.000 0.484 24 A N 0.233 123.076 122.820 0.040 0.000 1.841 24 A HA -0.046 4.274 4.320 -0.000 0.000 0.214 24 A C 2.147 179.753 177.584 0.037 0.000 1.195 24 A CA 1.964 54.020 52.037 0.031 0.000 0.611 24 A CB -0.971 18.041 19.000 0.021 0.000 0.835 24 A HN 0.430 nan 8.150 nan 0.000 0.443 25 L N -0.561 120.693 121.223 0.051 0.000 2.056 25 L HA -0.095 4.245 4.340 -0.000 0.000 0.207 25 L C -0.490 176.427 176.870 0.080 0.000 1.078 25 L CA 1.187 56.073 54.840 0.076 0.000 0.749 25 L CB -1.432 40.705 42.059 0.129 0.000 0.901 25 L HN 0.234 nan 8.230 nan 0.000 0.433 26 P HA -0.152 nan 4.420 nan 0.000 0.216 26 P C 1.786 179.111 177.300 0.041 0.000 1.153 26 P CA 1.452 64.590 63.100 0.064 0.000 0.858 26 P CB 0.079 31.819 31.700 0.068 0.000 0.789 27 S N -0.676 115.044 115.700 0.033 0.000 2.365 27 S HA -0.141 4.329 4.470 -0.000 0.000 0.225 27 S C 2.025 176.633 174.600 0.014 0.000 1.039 27 S CA 1.471 59.681 58.200 0.017 0.000 1.033 27 S CB -1.370 61.838 63.200 0.013 0.000 0.887 27 S HN -0.038 nan 8.310 nan 0.000 0.447 28 V N 2.010 121.938 119.914 0.023 0.000 2.332 28 V HA -0.237 3.883 4.120 -0.000 0.000 0.248 28 V C 2.634 178.744 176.094 0.027 0.000 1.055 28 V CA 1.736 64.050 62.300 0.023 0.000 1.038 28 V CB -1.259 30.585 31.823 0.035 0.000 0.651 28 V HN 0.558 nan 8.190 nan 0.000 0.450 29 A N -0.325 122.517 122.820 0.038 0.000 1.877 29 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 29 A C 2.221 179.818 177.584 0.023 0.000 1.186 29 A CA 1.779 53.841 52.037 0.041 0.000 0.620 29 A CB -0.530 18.498 19.000 0.047 0.000 0.822 29 A HN 0.489 nan 8.150 nan 0.000 0.443 30 L N -0.740 120.490 121.223 0.011 0.000 2.012 30 L HA -0.283 4.057 4.340 -0.000 0.000 0.210 30 L C 2.727 179.575 176.870 -0.036 0.000 1.073 30 L CA 1.626 56.461 54.840 -0.008 0.000 0.748 30 L CB -0.690 41.364 42.059 -0.008 0.000 0.891 30 L HN 0.494 nan 8.230 nan 0.000 0.431 31 C N -1.083 118.191 119.300 -0.043 0.000 2.435 31 C HA -0.114 4.346 4.460 -0.000 0.000 0.279 31 C C 2.894 177.813 174.990 -0.118 0.000 1.321 31 C CA 1.111 60.077 59.018 -0.087 0.000 1.752 31 C CB -0.915 26.778 27.740 -0.078 0.000 1.959 31 C HN 0.547 nan 8.230 nan 0.000 0.500 32 T N 1.388 115.913 114.554 -0.048 0.000 2.674 32 T HA -0.130 4.220 4.350 -0.000 0.000 0.265 32 T C 1.860 176.578 174.700 0.029 0.000 1.039 32 T CA 0.975 63.082 62.100 0.011 0.000 1.150 32 T CB -0.331 68.608 68.868 0.118 0.000 0.864 32 T HN 0.272 nan 8.240 nan 0.000 0.427 33 L N 2.384 123.621 121.223 0.023 0.000 1.957 33 L HA -0.252 4.088 4.340 -0.000 0.000 0.228 33 L C 2.527 179.352 176.870 -0.075 0.000 1.086 33 L CA 2.086 56.929 54.840 0.005 0.000 0.796 33 L CB -1.377 40.677 42.059 -0.009 0.000 0.900 33 L HN 0.450 nan 8.230 nan 0.000 0.439 34 N N -0.852 117.755 118.700 -0.155 0.000 2.091 34 N HA -0.198 4.542 4.740 -0.000 0.000 0.193 34 N C 1.643 176.880 175.510 -0.456 0.000 1.021 34 N CA 2.069 54.926 53.050 -0.322 0.000 0.862 34 N CB 0.173 38.480 38.487 -0.301 0.000 1.018 34 N HN 0.335 nan 8.380 nan 0.000 0.429 35 S N -0.525 114.946 115.700 -0.382 0.000 2.355 35 S HA -0.065 4.405 4.470 -0.000 0.000 0.222 35 S C 0.340 174.736 174.600 -0.339 0.000 1.031 35 S CA 0.813 58.701 58.200 -0.520 0.000 0.993 35 S CB -0.264 62.399 63.200 -0.896 0.000 0.859 35 S HN 0.477 nan 8.310 nan 0.000 0.453 36 W N 1.578 122.846 121.300 -0.053 0.000 1.705 36 W HA 0.620 5.280 4.660 -0.000 0.000 0.361 36 W C 0.544 177.055 176.519 -0.013 0.000 0.690 36 W CA -0.447 56.886 57.345 -0.020 0.000 1.989 36 W CB 0.220 29.670 29.460 -0.016 0.000 1.903 36 W HN 0.218 nan 8.180 nan 0.000 0.364 37 L N -1.157 120.175 121.223 0.182 0.000 1.728 37 L HA -0.006 4.334 4.340 -0.000 0.000 0.193 37 L C 0.992 177.990 176.870 0.213 0.000 1.247 37 L CA 0.264 55.183 54.840 0.131 0.000 1.304 37 L CB -0.059 42.029 42.059 0.049 0.000 2.616 37 L HN -0.057 nan 8.230 nan 0.000 0.504 38 H N 1.212 120.294 119.070 0.019 0.000 2.536 38 H HA 0.401 4.957 4.556 -0.000 0.000 0.276 38 H C 1.102 176.448 175.328 0.029 0.000 1.019 38 H CA 0.331 56.383 56.048 0.005 0.000 1.159 38 H CB -0.520 29.220 29.762 -0.036 0.000 1.373 38 H HN 0.480 nan 8.280 nan 0.000 0.584 39 S N -0.672 115.150 115.700 0.204 0.000 2.598 39 S HA 0.541 5.011 4.470 -0.000 0.000 0.267 39 S C 0.718 175.425 174.600 0.179 0.000 1.189 39 S CA -0.136 58.213 58.200 0.248 0.000 1.010 39 S CB 0.929 64.442 63.200 0.521 0.000 1.084 39 S HN 0.547 nan 8.310 nan 0.000 0.541 40 G N 0.334 109.230 108.800 0.160 0.000 3.190 40 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.686 40 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.686 40 G C -0.824 174.147 174.900 0.119 0.000 1.033 40 G CA -0.774 44.348 45.100 0.036 0.000 0.797 40 G HN 0.979 nan 8.290 nan 0.000 0.567 41 H N 2.260 121.368 119.070 0.062 0.000 3.248 41 H HA 0.091 4.647 4.556 -0.000 0.000 0.258 41 H C 1.660 177.010 175.328 0.036 0.000 0.923 41 H CA 0.568 56.645 56.048 0.047 0.000 1.416 41 H CB 0.274 30.054 29.762 0.031 0.000 1.523 41 H HN 0.521 nan 8.280 nan 0.000 0.528 42 R N 2.114 122.707 120.500 0.155 0.000 2.594 42 R HA 0.041 4.381 4.340 -0.000 0.000 0.272 42 R C 0.786 177.127 176.300 0.068 0.000 1.074 42 R CA -0.367 55.787 56.100 0.089 0.000 1.105 42 R CB 0.946 31.286 30.300 0.067 0.000 1.008 42 R HN 0.608 nan 8.270 nan 0.000 0.472 43 E N 3.859 124.087 120.200 0.047 0.000 2.316 43 E HA -0.019 4.331 4.350 -0.000 0.000 0.275 43 E C -0.230 176.378 176.600 0.014 0.000 1.029 43 E CA -0.231 56.184 56.400 0.024 0.000 0.871 43 E CB 0.678 30.390 29.700 0.020 0.000 1.022 43 E HN 0.433 nan 8.360 nan 0.000 0.418 44 R N 4.134 124.621 120.500 -0.022 0.000 2.641 44 R HA 0.347 4.687 4.340 -0.000 0.000 0.269 44 R C -2.246 174.075 176.300 0.034 0.000 1.074 44 R CA -1.131 54.963 56.100 -0.010 0.000 1.133 44 R CB -0.075 30.154 30.300 -0.118 0.000 1.029 44 R HN 0.159 nan 8.270 nan 0.000 0.488 45 P HA 0.210 nan 4.420 nan 0.000 0.282 45 P C -1.004 176.422 177.300 0.210 0.000 1.259 45 P CA -0.713 62.472 63.100 0.142 0.000 0.826 45 P CB 1.007 32.795 31.700 0.148 0.000 1.064 46 A N 2.140 125.054 122.820 0.157 0.000 2.584 46 A HA 0.026 4.346 4.320 -0.000 0.000 0.239 46 A C 0.036 177.773 177.584 0.254 0.000 1.043 46 A CA -0.074 52.072 52.037 0.182 0.000 0.756 46 A CB -1.059 17.997 19.000 0.094 0.000 0.963 46 A HN 0.600 nan 8.150 nan 0.000 0.511 47 F N 2.986 123.063 119.950 0.212 0.000 2.538 47 F HA 0.473 5.000 4.527 -0.000 0.000 0.371 47 F C -0.017 175.760 175.800 -0.038 0.000 1.087 47 F CA 0.207 58.255 58.000 0.080 0.000 1.250 47 F CB 0.225 39.251 39.000 0.043 0.000 1.110 47 F HN 0.437 nan 8.300 nan 0.000 0.570 48 I N 8.288 128.263 120.570 -0.992 0.000 2.512 48 I HA 0.249 4.419 4.170 -0.000 0.000 0.287 48 I C -2.147 173.137 176.117 -1.389 0.000 1.069 48 I CA -1.979 58.697 61.300 -1.040 0.000 1.056 48 I CB 2.199 39.638 38.000 -0.936 0.000 1.229 48 I HN 0.424 nan 8.210 nan 0.000 0.429 49 P HA 0.086 nan 4.420 nan 0.000 0.225 49 P C -0.708 176.264 177.300 -0.547 0.000 1.768 49 P CA -0.222 62.420 63.100 -0.763 0.000 0.943 49 P CB -0.574 30.916 31.700 -0.348 0.000 1.936 50 Y N 0.795 120.849 120.300 -0.409 0.000 2.702 50 Y HA -0.091 4.459 4.550 -0.000 0.000 0.336 50 Y C 2.244 177.991 175.900 -0.255 0.000 1.235 50 Y CA 0.590 58.551 58.100 -0.230 0.000 1.492 50 Y CB 0.075 38.370 38.460 -0.276 0.000 1.308 50 Y HN 0.350 nan 8.280 nan 0.000 0.589 51 H N 1.949 121.168 119.070 0.249 0.000 2.548 51 H HA -0.048 4.508 4.556 -0.000 0.000 0.265 51 H C 1.380 176.802 175.328 0.157 0.000 0.969 51 H CA 1.022 57.156 56.048 0.144 0.000 1.155 51 H CB 0.284 30.117 29.762 0.118 0.000 1.394 51 H HN 0.767 nan 8.280 nan 0.000 0.570 52 H N -0.870 118.277 119.070 0.127 0.000 2.539 52 H HA 0.257 4.813 4.556 -0.000 0.000 0.269 52 H C 0.355 175.708 175.328 0.042 0.000 0.980 52 H CA -0.028 56.057 56.048 0.061 0.000 1.152 52 H CB 0.047 29.816 29.762 0.010 0.000 1.407 52 H HN 0.144 nan 8.280 nan 0.000 0.564 53 L N 0.051 121.168 121.223 -0.175 0.000 2.327 53 L HA 0.410 4.750 4.340 -0.000 0.000 0.258 53 L C 0.265 177.112 176.870 -0.037 0.000 1.024 53 L CA -1.446 53.302 54.840 -0.154 0.000 0.825 53 L CB 1.858 43.755 42.059 -0.271 0.000 1.386 53 L HN -0.071 nan 8.230 nan 0.000 0.417 54 R N 0.725 121.234 120.500 0.015 0.000 3.531 54 R HA -0.115 4.225 4.340 -0.000 0.000 0.280 54 R C -0.502 175.817 176.300 0.031 0.000 1.130 54 R CA 0.252 56.381 56.100 0.047 0.000 0.757 54 R CB -1.769 28.564 30.300 0.054 0.000 1.218 54 R HN 0.320 nan 8.270 nan 0.000 0.454 55 I N 1.147 121.738 120.570 0.035 0.000 2.710 55 I HA -0.024 4.146 4.170 -0.000 0.000 0.286 55 I C 0.800 176.889 176.117 -0.046 0.000 1.181 55 I CA 0.783 62.088 61.300 0.009 0.000 1.430 55 I CB 0.424 38.437 38.000 0.022 0.000 1.367 55 I HN 0.139 nan 8.210 nan 0.000 0.577 56 R N 4.589 125.042 120.500 -0.078 0.000 2.545 56 R HA 0.198 4.538 4.340 -0.000 0.000 0.289 56 R C 0.639 176.856 176.300 -0.138 0.000 1.327 56 R CA -0.224 55.773 56.100 -0.172 0.000 1.040 56 R CB 1.188 31.392 30.300 -0.161 0.000 1.176 56 R HN 0.737 nan 8.270 nan 0.000 0.518 57 T N -1.922 112.542 114.554 -0.150 0.000 3.037 57 T HA 0.170 4.520 4.350 -0.000 0.000 0.251 57 T C 0.623 175.240 174.700 -0.138 0.000 1.079 57 T CA 0.295 62.330 62.100 -0.109 0.000 1.067 57 T CB 0.800 69.624 68.868 -0.073 0.000 0.948 57 T HN 0.343 nan 8.240 nan 0.000 0.496 58 K N 1.125 121.395 120.400 -0.218 0.000 2.546 58 K HA 0.565 4.885 4.320 -0.000 0.000 0.264 58 K C -3.301 173.093 176.600 -0.343 0.000 0.937 58 K CA -1.739 54.417 56.287 -0.217 0.000 0.833 58 K CB 1.726 34.130 32.500 -0.161 0.000 1.378 58 K HN -0.157 nan 8.250 nan 0.000 0.432 59 P HA 0.127 nan 4.420 nan 0.000 0.271 59 P C -0.932 176.132 177.300 -0.393 0.000 1.218 59 P CA -0.039 62.870 63.100 -0.318 0.000 0.780 59 P CB 0.265 31.860 31.700 -0.175 0.000 0.901 60 F N 0.086 119.778 119.950 -0.429 0.000 2.496 60 F HA 0.015 4.542 4.527 -0.000 0.000 0.344 60 F C 1.674 177.074 175.800 -0.667 0.000 1.155 60 F CA 0.320 57.853 58.000 -0.777 0.000 1.302 60 F CB 0.237 38.317 39.000 -1.534 0.000 1.159 60 F HN 0.227 nan 8.300 nan 0.000 0.595 61 S N 1.719 117.271 115.700 -0.247 0.000 2.859 61 S HA 0.083 4.553 4.470 -0.000 0.000 0.245 61 S C -1.021 173.725 174.600 0.244 0.000 1.008 61 S CA -0.247 57.993 58.200 0.067 0.000 1.089 61 S CB -1.009 62.340 63.200 0.249 0.000 0.798 61 S HN 0.558 nan 8.310 nan 0.000 0.477 62 W N -2.339 119.041 121.300 0.133 0.000 3.005 62 W HA 0.665 5.325 4.660 -0.000 0.000 0.343 62 W C 0.420 176.951 176.519 0.020 0.000 1.243 62 W CA -0.549 56.824 57.345 0.046 0.000 1.186 62 W CB -0.190 29.269 29.460 -0.002 0.000 1.453 62 W HN 0.172 nan 8.180 nan 0.000 0.575 63 G N 1.807 110.746 108.800 0.231 0.000 2.652 63 G HA2 -0.415 3.545 3.960 -0.000 0.000 0.318 63 G HA3 -0.415 3.545 3.960 -0.000 0.000 0.318 63 G C 0.442 175.347 174.900 0.008 0.000 1.295 63 G CA 1.661 46.812 45.100 0.084 0.000 0.999 63 G HN 1.402 nan 8.290 nan 0.000 0.548 64 D N 0.916 121.312 120.400 -0.006 0.000 2.328 64 D HA 0.387 5.027 4.640 -0.000 0.000 0.221 64 D C 1.742 178.046 176.300 0.007 0.000 1.072 64 D CA 1.119 55.125 54.000 0.010 0.000 0.850 64 D CB -0.243 40.579 40.800 0.038 0.000 0.922 64 D HN 2.134 nan 8.370 nan 0.000 0.516 65 G N 0.812 109.586 108.800 -0.044 0.000 2.225 65 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.254 65 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.254 65 G C 0.891 175.798 174.900 0.012 0.000 0.988 65 G CA 0.289 45.337 45.100 -0.086 0.000 0.625 65 G HN 0.509 nan 8.290 nan 0.000 0.527 66 N N -0.159 118.610 118.700 0.115 0.000 2.170 66 N HA 0.240 4.980 4.740 -0.000 0.000 0.222 66 N C -0.081 175.436 175.510 0.011 0.000 1.218 66 N CA -0.010 53.084 53.050 0.073 0.000 0.889 66 N CB 0.409 38.869 38.487 -0.045 0.000 1.083 66 N HN 0.528 nan 8.380 nan 0.000 0.520 67 H N -0.667 118.417 119.070 0.024 0.000 2.466 67 H HA 0.311 4.867 4.556 -0.000 0.000 0.338 67 H C 0.218 175.497 175.328 -0.081 0.000 1.091 67 H CA -0.696 55.305 56.048 -0.078 0.000 1.207 67 H CB 1.320 30.966 29.762 -0.192 0.000 1.466 67 H HN 0.040 nan 8.280 nan 0.000 0.493 68 T N -0.673 113.901 114.554 0.033 0.000 2.802 68 T HA -0.052 4.298 4.350 -0.000 0.000 0.305 68 T C 1.270 176.069 174.700 0.164 0.000 1.053 68 T CA -0.347 61.699 62.100 -0.091 0.000 1.058 68 T CB 0.443 69.349 68.868 0.063 0.000 0.988 68 T HN 0.512 nan 8.240 nan 0.000 0.539 69 F N 0.352 120.214 119.950 -0.146 0.000 2.171 69 F HA 0.182 4.709 4.527 -0.000 0.000 0.300 69 F C 1.252 176.602 175.800 -0.750 0.000 1.090 69 F CA 0.920 58.492 58.000 -0.713 0.000 1.293 69 F CB -0.064 38.282 39.000 -1.090 0.000 1.013 69 F HN 0.584 nan 8.300 nan 0.000 0.486 70 F N -1.122 118.912 119.950 0.140 0.000 2.923 70 F HA 0.166 4.693 4.527 -0.000 0.000 0.314 70 F C 0.182 176.032 175.800 0.085 0.000 1.196 70 F CA -0.759 57.288 58.000 0.079 0.000 1.320 70 F CB -0.828 38.232 39.000 0.099 0.000 0.953 70 F HN -0.199 nan 8.300 nan 0.000 0.505 71 H N 1.922 121.067 119.070 0.125 0.000 3.195 71 H HA -0.085 4.471 4.556 -0.000 0.000 0.302 71 H C 0.047 175.451 175.328 0.128 0.000 0.950 71 H CA 0.616 56.744 56.048 0.133 0.000 1.398 71 H CB 0.318 30.180 29.762 0.167 0.000 1.377 71 H HN 0.169 nan 8.280 nan 0.000 0.572 72 N N 6.333 124.783 118.700 -0.417 0.000 2.564 72 N HA 0.201 4.941 4.740 -0.000 0.000 0.248 72 N C -2.200 173.054 175.510 -0.427 0.000 0.986 72 N CA -2.454 50.429 53.050 -0.278 0.000 0.921 72 N CB 1.515 39.935 38.487 -0.112 0.000 1.136 72 N HN 0.384 nan 8.380 nan 0.000 0.509 73 P HA -0.125 nan 4.420 nan 0.000 0.218 73 P C 1.282 178.601 177.300 0.032 0.000 1.146 73 P CA 0.915 64.004 63.100 -0.018 0.000 0.813 73 P CB 0.428 32.202 31.700 0.124 0.000 0.778 74 R N -0.070 120.414 120.500 -0.027 0.000 2.090 74 R HA -0.047 4.293 4.340 -0.000 0.000 0.228 74 R C 1.593 177.904 176.300 0.018 0.000 1.110 74 R CA 1.861 57.936 56.100 -0.041 0.000 0.973 74 R CB -0.273 29.960 30.300 -0.112 0.000 0.869 74 R HN 0.215 nan 8.270 nan 0.000 0.440 75 V N -3.307 116.644 119.914 0.062 0.000 3.502 75 V HA 0.305 4.425 4.120 -0.000 0.000 0.288 75 V C -0.334 175.891 176.094 0.218 0.000 1.461 75 V CA -0.407 61.995 62.300 0.169 0.000 1.029 75 V CB 0.392 32.246 31.823 0.051 0.000 0.843 75 V HN -0.013 nan 8.190 nan 0.000 0.438 76 N N 3.714 122.459 118.700 0.076 0.000 2.621 76 N HA 0.439 5.179 4.740 -0.000 0.000 0.237 76 N C -2.953 172.541 175.510 -0.026 0.000 0.997 76 N CA -1.228 51.819 53.050 -0.004 0.000 0.918 76 N CB 1.553 39.989 38.487 -0.085 0.000 1.122 76 N HN 0.378 nan 8.380 nan 0.000 0.510 77 P HA 0.136 nan 4.420 nan 0.000 0.271 77 P C 0.281 177.447 177.300 -0.224 0.000 1.218 77 P CA -0.239 62.528 63.100 -0.554 0.000 0.780 77 P CB 1.395 32.529 31.700 -0.945 0.000 0.901 78 L N 3.928 124.994 121.223 -0.261 0.000 2.476 78 L HA 0.133 4.473 4.340 -0.000 0.000 0.255 78 L C -0.954 175.805 176.870 -0.186 0.000 1.218 78 L CA -1.813 52.897 54.840 -0.217 0.000 0.819 78 L CB -0.399 41.498 42.059 -0.270 0.000 1.119 78 L HN 0.216 nan 8.230 nan 0.000 0.485 79 P HA -0.168 nan 4.420 nan 0.000 0.216 79 P C 1.245 178.574 177.300 0.048 0.000 1.150 79 P CA 1.468 64.585 63.100 0.029 0.000 0.843 79 P CB -0.049 31.645 31.700 -0.010 0.000 0.787 80 T N -4.781 109.708 114.554 -0.109 0.000 3.148 80 T HA 0.425 4.775 4.350 -0.000 0.000 0.253 80 T C 0.919 175.355 174.700 -0.440 0.000 1.134 80 T CA 0.188 62.209 62.100 -0.130 0.000 1.051 80 T CB -0.737 68.074 68.868 -0.095 0.000 0.959 80 T HN 0.331 nan 8.240 nan 0.000 0.525 81 G N 0.346 108.488 108.800 -1.096 0.000 2.498 81 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.651 81 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.651 81 G C -1.002 173.403 174.900 -0.825 0.000 1.284 81 G CA -1.054 42.944 45.100 -1.836 0.000 0.950 81 G HN 0.308 nan 8.290 nan 0.000 0.511 82 Y N 1.409 121.402 120.300 -0.511 0.000 2.480 82 Y HA 0.366 4.916 4.550 -0.000 0.000 0.338 82 Y C 1.617 177.435 175.900 -0.137 0.000 1.220 82 Y CA 0.607 58.577 58.100 -0.216 0.000 1.430 82 Y CB 0.530 38.926 38.460 -0.107 0.000 1.311 82 Y HN 0.535 nan 8.280 nan 0.000 0.575 83 E N 2.454 122.733 120.200 0.132 0.000 2.398 83 E HA 0.040 4.390 4.350 -0.000 0.000 0.263 83 E C -0.255 176.396 176.600 0.085 0.000 1.046 83 E CA -0.672 55.787 56.400 0.099 0.000 0.908 83 E CB 0.651 30.451 29.700 0.167 0.000 0.963 83 E HN 0.388 nan 8.360 nan 0.000 0.431 84 K N 0.000 120.432 120.400 0.053 0.000 2.780 84 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 84 K CA 0.000 56.308 56.287 0.035 0.000 0.838 84 K CB 0.000 32.514 32.500 0.023 0.000 1.064 84 K HN 0.000 nan 8.250 nan 0.000 0.543