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 2dob_1_A DATA FIRST_RESID 0 DATA SEQUENCE GSLPcDIcKD VVTAAGDXLK DNATEEEILV YLEKTcDWLP KPNXSAScKE DATA SEQUENCE IVDSYLPVIL DIIKGEXSRP GEVcSALNLc ES 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.889 174.900 -0.019 0.000 0.946 0 G CA 0.000 45.086 45.100 -0.024 0.000 0.502 1 S N -0.635 115.054 115.700 -0.018 0.000 4.157 1 S HA -0.325 4.145 4.470 -0.000 0.000 0.578 1 S C 1.544 176.136 174.600 -0.014 0.000 1.867 1 S CA 1.164 59.356 58.200 -0.013 0.000 4.249 1 S CB -1.528 61.668 63.200 -0.007 0.000 0.208 1 S HN 0.461 nan 8.310 nan 0.000 0.457 2 L N 3.264 124.482 121.223 -0.009 0.000 1.994 2 L HA -0.062 4.277 4.340 -0.000 0.000 0.208 2 L C -0.945 175.916 176.870 -0.016 0.000 1.071 2 L CA 2.360 57.196 54.840 -0.007 0.000 0.745 2 L CB -1.374 40.686 42.059 0.001 0.000 0.892 2 L HN 0.370 nan 8.230 nan 0.000 0.431 3 P HA -0.168 nan 4.420 nan 0.000 0.216 3 P C 1.900 179.159 177.300 -0.068 0.000 1.150 3 P CA 1.230 64.305 63.100 -0.041 0.000 0.837 3 P CB -0.174 31.501 31.700 -0.042 0.000 0.786 4 c N -0.384 118.182 118.600 -0.057 0.000 2.453 4 c HA -0.117 4.452 4.570 -0.000 0.000 0.277 4 c C 2.303 176.365 174.090 -0.048 0.000 1.262 4 c CA 1.243 57.536 56.329 -0.061 0.000 1.718 4 c CB -1.744 40.739 42.510 -0.045 0.000 2.031 4 c HN 0.155 nan 8.230 nan 0.000 0.480 5 D N 0.806 121.187 120.400 -0.032 0.000 2.104 5 D HA -0.106 4.534 4.640 -0.000 0.000 0.194 5 D C 2.011 178.295 176.300 -0.026 0.000 0.994 5 D CA 1.583 55.568 54.000 -0.024 0.000 0.830 5 D CB -0.482 40.309 40.800 -0.014 0.000 0.959 5 D HN 0.566 nan 8.370 nan 0.000 0.452 6 I N 0.419 120.974 120.570 -0.026 0.000 2.179 6 I HA -0.279 3.890 4.170 -0.000 0.000 0.242 6 I C 2.758 178.856 176.117 -0.031 0.000 1.088 6 I CA 0.631 61.918 61.300 -0.021 0.000 1.357 6 I CB -0.206 37.788 38.000 -0.010 0.000 1.051 6 I HN 0.133 nan 8.210 nan 0.000 0.409 7 c N 1.633 120.198 118.600 -0.058 0.000 2.398 7 c HA -0.211 4.359 4.570 -0.000 0.000 0.276 7 c C 2.851 176.912 174.090 -0.048 0.000 1.222 7 c CA 1.351 57.635 56.329 -0.076 0.000 1.746 7 c CB -0.890 41.538 42.510 -0.137 0.000 2.039 7 c HN 0.382 nan 8.230 nan 0.000 0.470 8 K N 0.090 120.464 120.400 -0.043 0.000 2.057 8 K HA -0.123 4.197 4.320 -0.000 0.000 0.206 8 K C 1.682 178.268 176.600 -0.024 0.000 1.050 8 K CA 1.768 58.035 56.287 -0.032 0.000 0.935 8 K CB -0.332 32.150 32.500 -0.030 0.000 0.715 8 K HN 0.566 nan 8.250 nan 0.000 0.439 9 D N 0.605 120.990 120.400 -0.025 0.000 2.144 9 D HA -0.121 4.519 4.640 -0.000 0.000 0.199 9 D C 1.986 178.278 176.300 -0.013 0.000 0.984 9 D CA 0.868 54.852 54.000 -0.026 0.000 0.834 9 D CB -0.127 40.651 40.800 -0.036 0.000 0.955 9 D HN -0.066 nan 8.370 nan 0.000 0.465 10 V N 0.790 120.701 119.914 -0.005 0.000 2.295 10 V HA -0.198 3.922 4.120 -0.000 0.000 0.246 10 V C 2.679 178.782 176.094 0.016 0.000 1.049 10 V CA 1.012 63.322 62.300 0.016 0.000 1.024 10 V CB -0.356 31.482 31.823 0.024 0.000 0.648 10 V HN 0.048 nan 8.190 nan 0.000 0.447 11 V N -0.245 119.670 119.914 0.002 0.000 2.343 11 V HA -0.263 3.856 4.120 -0.000 0.000 0.247 11 V C 2.549 178.640 176.094 -0.004 0.000 1.051 11 V CA 2.572 64.872 62.300 -0.001 0.000 1.036 11 V CB -0.974 30.844 31.823 -0.009 0.000 0.654 11 V HN 0.614 nan 8.190 nan 0.000 0.451 12 T N 0.455 115.004 114.554 -0.008 0.000 2.708 12 T HA -0.159 4.191 4.350 -0.000 0.000 0.266 12 T C 2.077 176.772 174.700 -0.008 0.000 1.037 12 T CA 1.704 63.798 62.100 -0.011 0.000 1.146 12 T CB -0.438 68.421 68.868 -0.015 0.000 0.865 12 T HN 0.569 nan 8.240 nan 0.000 0.435 13 A N 1.379 124.204 122.820 0.007 0.000 1.902 13 A HA 0.176 4.495 4.320 -0.000 0.000 0.217 13 A C 2.633 180.212 177.584 -0.010 0.000 1.181 13 A CA 1.824 53.878 52.037 0.028 0.000 0.623 13 A CB -1.091 17.978 19.000 0.115 0.000 0.818 13 A HN 0.503 nan 8.150 nan 0.000 0.443 14 A N -0.389 122.430 122.820 -0.001 0.000 1.877 14 A HA 0.108 4.428 4.320 -0.000 0.000 0.216 14 A C 2.442 180.004 177.584 -0.037 0.000 1.186 14 A CA 1.982 54.006 52.037 -0.021 0.000 0.620 14 A CB -1.460 17.541 19.000 0.001 0.000 0.822 14 A HN 0.742 nan 8.150 nan 0.000 0.443 15 G N -0.112 108.673 108.800 -0.025 0.000 2.440 15 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.218 15 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.218 15 G C 0.508 175.385 174.900 -0.039 0.000 1.154 15 G CA 0.939 46.023 45.100 -0.028 0.000 0.767 15 G HN 0.474 nan 8.290 nan 0.000 0.552 19 K N 0.658 121.031 120.400 -0.046 0.000 2.211 19 K HA -0.077 4.242 4.320 -0.000 0.000 0.203 19 K C 0.774 177.350 176.600 -0.040 0.000 1.050 19 K CA 1.154 57.419 56.287 -0.037 0.000 0.945 19 K CB 0.078 32.559 32.500 -0.033 0.000 0.732 19 K HN 0.246 nan 8.250 nan 0.000 0.451 20 D N 0.880 121.247 120.400 -0.054 0.000 2.328 20 D HA -0.002 4.637 4.640 -0.000 0.000 0.226 20 D C -0.285 175.984 176.300 -0.051 0.000 1.066 20 D CA 0.213 54.180 54.000 -0.055 0.000 0.861 20 D CB 0.170 40.924 40.800 -0.076 0.000 0.912 20 D HN 0.163 nan 8.370 nan 0.000 0.521 21 N N -0.038 118.634 118.700 -0.046 0.000 2.776 21 N HA -0.174 4.566 4.740 -0.000 0.000 0.250 21 N C 0.004 175.486 175.510 -0.046 0.000 1.112 21 N CA 0.727 53.754 53.050 -0.039 0.000 0.733 21 N CB -1.565 36.904 38.487 -0.030 0.000 1.097 21 N HN 0.198 nan 8.380 nan 0.000 0.558 22 A N 0.566 123.347 122.820 -0.065 0.000 2.351 22 A HA 0.503 4.823 4.320 -0.000 0.000 0.257 22 A C 1.199 178.752 177.584 -0.052 0.000 1.087 22 A CA 0.428 52.422 52.037 -0.072 0.000 0.798 22 A CB 0.408 19.335 19.000 -0.122 0.000 1.033 22 A HN 0.366 nan 8.150 nan 0.000 0.488 23 T N -0.504 114.026 114.554 -0.039 0.000 2.849 23 T HA 0.270 4.620 4.350 -0.000 0.000 0.284 23 T C 0.740 175.425 174.700 -0.025 0.000 1.004 23 T CA 0.112 62.197 62.100 -0.026 0.000 1.021 23 T CB 0.619 69.478 68.868 -0.016 0.000 1.013 23 T HN 0.670 nan 8.240 nan 0.000 0.527 24 E N 0.169 120.359 120.200 -0.015 0.000 2.110 24 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 24 E C 1.977 178.576 176.600 -0.001 0.000 0.988 24 E CA 1.224 57.618 56.400 -0.009 0.000 0.804 24 E CB -0.040 29.657 29.700 -0.004 0.000 0.745 24 E HN 0.902 nan 8.360 nan 0.000 0.458 25 E N 1.383 121.584 120.200 0.001 0.000 2.106 25 E HA -0.195 4.155 4.350 -0.000 0.000 0.192 25 E C 1.755 178.365 176.600 0.017 0.000 0.984 25 E CA 0.850 57.256 56.400 0.010 0.000 0.806 25 E CB 0.143 29.849 29.700 0.010 0.000 0.750 25 E HN 0.256 nan 8.360 nan 0.000 0.458 26 E N 0.371 120.574 120.200 0.004 0.000 2.110 26 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 26 E C 2.168 178.773 176.600 0.010 0.000 0.988 26 E CA 1.138 57.542 56.400 0.006 0.000 0.804 26 E CB -0.077 29.610 29.700 -0.022 0.000 0.745 26 E HN 0.415 nan 8.360 nan 0.000 0.458 27 I N 0.585 121.144 120.570 -0.018 0.000 2.202 27 I HA -0.251 3.919 4.170 -0.000 0.000 0.242 27 I C 2.422 178.586 176.117 0.079 0.000 1.091 27 I CA 0.533 61.824 61.300 -0.016 0.000 1.368 27 I CB -0.135 37.845 38.000 -0.034 0.000 1.058 27 I HN 0.117 nan 8.210 nan 0.000 0.410 28 L N 0.437 121.695 121.223 0.058 0.000 2.012 28 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 28 L C 2.426 179.348 176.870 0.087 0.000 1.073 28 L CA 1.754 56.634 54.840 0.066 0.000 0.748 28 L CB -0.426 41.658 42.059 0.041 0.000 0.891 28 L HN -0.022 nan 8.230 nan 0.000 0.431 29 V N -1.194 118.772 119.914 0.088 0.000 2.295 29 V HA -0.349 3.770 4.120 -0.000 0.000 0.246 29 V C 2.237 178.418 176.094 0.144 0.000 1.049 29 V CA 2.172 64.529 62.300 0.095 0.000 1.024 29 V CB -0.895 30.976 31.823 0.080 0.000 0.648 29 V HN 0.657 nan 8.190 nan 0.000 0.447 30 Y N 0.370 120.676 120.300 0.010 0.000 2.163 30 Y HA -0.187 4.363 4.550 -0.000 0.000 0.288 30 Y C 2.240 178.139 175.900 -0.001 0.000 1.136 30 Y CA 1.648 59.752 58.100 0.006 0.000 1.147 30 Y CB -0.139 38.318 38.460 -0.005 0.000 0.987 30 Y HN 0.134 nan 8.280 nan 0.000 0.509 31 L N 0.367 121.764 121.223 0.289 0.000 2.083 31 L HA -0.190 4.150 4.340 -0.000 0.000 0.209 31 L C 2.508 179.379 176.870 0.001 0.000 1.083 31 L CA 1.812 56.709 54.840 0.095 0.000 0.752 31 L CB -0.662 41.484 42.059 0.145 0.000 0.899 31 L HN 0.339 nan 8.230 nan 0.000 0.433 32 E N 0.743 120.967 120.200 0.039 0.000 2.110 32 E HA -0.277 4.073 4.350 -0.000 0.000 0.193 32 E C 2.231 178.838 176.600 0.011 0.000 0.988 32 E CA 1.313 57.730 56.400 0.028 0.000 0.804 32 E CB 0.132 29.856 29.700 0.040 0.000 0.745 32 E HN 0.283 nan 8.360 nan 0.000 0.458 33 K N -0.576 119.819 120.400 -0.007 0.000 2.155 33 K HA -0.062 4.258 4.320 -0.000 0.000 0.203 33 K C 1.866 178.464 176.600 -0.002 0.000 1.052 33 K CA 1.519 57.805 56.287 -0.001 0.000 0.948 33 K CB 0.106 32.604 32.500 -0.004 0.000 0.728 33 K HN 0.057 nan 8.250 nan 0.000 0.448 34 T N 0.305 114.768 114.554 -0.152 0.000 2.915 34 T HA -0.126 4.223 4.350 -0.000 0.000 0.269 34 T C 1.793 176.482 174.700 -0.019 0.000 1.071 34 T CA 0.964 62.932 62.100 -0.221 0.000 1.132 34 T CB -0.364 68.192 68.868 -0.521 0.000 0.878 34 T HN 0.336 nan 8.240 nan 0.000 0.479 35 c N 1.969 120.571 118.600 0.004 0.000 2.409 35 c HA -0.074 4.496 4.570 -0.000 0.000 0.284 35 c C 2.248 176.402 174.090 0.107 0.000 1.354 35 c CA 0.225 56.582 56.329 0.047 0.000 1.787 35 c CB -0.989 41.542 42.510 0.034 0.000 1.900 35 c HN 0.539 nan 8.230 nan 0.000 0.520 36 D N -0.668 119.816 120.400 0.139 0.000 2.378 36 D HA -0.095 4.545 4.640 -0.000 0.000 0.222 36 D C 1.411 177.811 176.300 0.166 0.000 0.980 36 D CA 0.767 54.841 54.000 0.123 0.000 0.907 36 D CB -0.203 40.648 40.800 0.086 0.000 0.899 36 D HN 0.661 nan 8.370 nan 0.000 0.527 37 W N 0.797 122.069 121.300 -0.047 0.000 2.770 37 W HA 0.169 4.829 4.660 0.000 0.000 0.256 37 W C 0.709 177.212 176.519 -0.028 0.000 1.291 37 W CA -0.217 57.104 57.345 -0.040 0.000 1.396 37 W CB -0.291 29.139 29.460 -0.049 0.000 1.114 37 W HN -0.124 nan 8.180 nan 0.000 0.637 38 L N 3.996 125.330 121.223 0.185 0.000 2.462 38 L HA -0.014 4.326 4.340 -0.000 0.000 0.272 38 L C -0.343 176.563 176.870 0.061 0.000 1.166 38 L CA -1.036 53.866 54.840 0.103 0.000 0.880 38 L CB 0.649 42.750 42.059 0.070 0.000 1.142 38 L HN -0.198 nan 8.230 nan 0.000 0.473 39 P HA -0.168 nan 4.420 nan 0.000 0.216 39 P C -0.027 177.277 177.300 0.006 0.000 1.150 39 P CA 1.448 64.556 63.100 0.013 0.000 0.843 39 P CB 0.280 31.987 31.700 0.012 0.000 0.787 40 K N -0.005 120.403 120.400 0.013 0.000 2.138 40 K HA 0.237 4.557 4.320 -0.000 0.000 0.263 40 K C -1.497 175.110 176.600 0.012 0.000 0.965 40 K CA -2.230 54.062 56.287 0.009 0.000 0.868 40 K CB 1.532 34.037 32.500 0.009 0.000 1.083 40 K HN -0.111 nan 8.250 nan 0.000 0.443 41 P HA -0.242 nan 4.420 nan 0.000 0.215 41 P C -0.006 177.302 177.300 0.013 0.000 1.157 41 P CA 1.460 64.565 63.100 0.009 0.000 0.874 41 P CB -0.189 31.514 31.700 0.005 0.000 0.790 45 A N 2.904 125.739 122.820 0.026 0.000 1.902 45 A HA 0.051 4.371 4.320 -0.000 0.000 0.217 45 A C 2.414 180.015 177.584 0.029 0.000 1.181 45 A CA 2.666 54.718 52.037 0.025 0.000 0.623 45 A CB -1.246 17.766 19.000 0.020 0.000 0.818 45 A HN 1.402 nan 8.150 nan 0.000 0.443 46 S N -1.129 114.589 115.700 0.030 0.000 2.402 46 S HA -0.195 4.275 4.470 -0.000 0.000 0.229 46 S C 2.029 176.655 174.600 0.043 0.000 1.021 46 S CA 1.264 59.486 58.200 0.036 0.000 0.974 46 S CB -1.392 61.827 63.200 0.031 0.000 0.800 46 S HN 0.744 nan 8.310 nan 0.000 0.484 47 c N 2.152 120.774 118.600 0.038 0.000 2.446 47 c HA 0.087 4.657 4.570 -0.000 0.000 0.277 47 c C 2.639 176.757 174.090 0.047 0.000 1.275 47 c CA 1.124 57.477 56.329 0.039 0.000 1.727 47 c CB -1.241 41.288 42.510 0.033 0.000 2.010 47 c HN 0.662 nan 8.230 nan 0.000 0.486 48 K N 0.692 121.117 120.400 0.041 0.000 2.147 48 K HA -0.171 4.149 4.320 -0.000 0.000 0.205 48 K C 1.918 178.546 176.600 0.046 0.000 1.049 48 K CA 1.940 58.252 56.287 0.041 0.000 0.936 48 K CB -0.243 32.276 32.500 0.032 0.000 0.722 48 K HN 0.765 nan 8.250 nan 0.000 0.446 49 E N 1.573 121.802 120.200 0.049 0.000 2.106 49 E HA -0.143 4.207 4.350 -0.000 0.000 0.192 49 E C 1.730 178.382 176.600 0.088 0.000 0.984 49 E CA 1.200 57.630 56.400 0.051 0.000 0.806 49 E CB -0.433 29.295 29.700 0.047 0.000 0.750 49 E HN 0.271 nan 8.360 nan 0.000 0.458 50 I N 0.479 121.127 120.570 0.130 0.000 2.252 50 I HA -0.221 3.949 4.170 -0.000 0.000 0.245 50 I C 2.227 178.484 176.117 0.233 0.000 1.102 50 I CA 0.879 62.328 61.300 0.247 0.000 1.385 50 I CB -0.175 37.916 38.000 0.152 0.000 1.064 50 I HN 0.083 nan 8.210 nan 0.000 0.414 51 V N 0.921 120.911 119.914 0.126 0.000 2.261 51 V HA -0.359 3.761 4.120 -0.000 0.000 0.246 51 V C 2.187 178.328 176.094 0.077 0.000 1.047 51 V CA 2.518 64.878 62.300 0.100 0.000 1.015 51 V CB -0.680 31.184 31.823 0.068 0.000 0.642 51 V HN 0.494 nan 8.190 nan 0.000 0.446 52 D N -0.357 120.072 120.400 0.048 0.000 2.117 52 D HA -0.153 4.487 4.640 -0.000 0.000 0.197 52 D C 2.219 178.499 176.300 -0.034 0.000 0.987 52 D CA 1.666 55.673 54.000 0.012 0.000 0.829 52 D CB -0.011 40.792 40.800 0.004 0.000 0.961 52 D HN 0.387 nan 8.370 nan 0.000 0.460 53 S N -1.441 114.216 115.700 -0.073 0.000 2.395 53 S HA -0.053 4.417 4.470 -0.000 0.000 0.225 53 S C 1.179 175.516 174.600 -0.438 0.000 1.027 53 S CA 0.674 58.704 58.200 -0.283 0.000 0.965 53 S CB -0.177 62.773 63.200 -0.416 0.000 0.812 53 S HN 0.432 nan 8.310 nan 0.000 0.482 54 Y N 0.124 120.429 120.300 0.007 0.000 2.498 54 Y HA 0.356 4.905 4.550 -0.001 0.000 0.259 54 Y C 1.965 177.868 175.900 0.006 0.000 1.086 54 Y CA -0.400 57.704 58.100 0.006 0.000 1.287 54 Y CB -0.075 38.388 38.460 0.005 0.000 1.146 54 Y HN 0.105 nan 8.280 nan 0.000 0.523 55 L N 2.693 123.994 121.223 0.130 0.000 2.012 55 L HA -0.113 4.227 4.340 -0.000 0.000 0.210 55 L C -0.756 176.147 176.870 0.055 0.000 1.073 55 L CA 2.157 57.049 54.840 0.086 0.000 0.748 55 L CB -1.551 40.548 42.059 0.067 0.000 0.891 55 L HN 0.096 nan 8.230 nan 0.000 0.431 56 P HA -0.155 nan 4.420 nan 0.000 0.216 56 P C 2.050 179.363 177.300 0.022 0.000 1.150 56 P CA 1.343 64.453 63.100 0.017 0.000 0.837 56 P CB -0.153 31.546 31.700 -0.001 0.000 0.786 57 V N -0.306 119.628 119.914 0.033 0.000 2.548 57 V HA -0.149 3.971 4.120 -0.000 0.000 0.249 57 V C 2.418 178.546 176.094 0.056 0.000 1.055 57 V CA 1.094 63.420 62.300 0.043 0.000 1.065 57 V CB -0.975 30.884 31.823 0.059 0.000 0.681 57 V HN -0.094 nan 8.190 nan 0.000 0.462 58 I N -0.296 120.319 120.570 0.074 0.000 2.226 58 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 58 I C 2.318 178.454 176.117 0.032 0.000 1.100 58 I CA 1.741 63.075 61.300 0.057 0.000 1.374 58 I CB -0.253 37.785 38.000 0.064 0.000 1.057 58 I HN 0.291 nan 8.210 nan 0.000 0.413 59 L N 0.119 121.358 121.223 0.027 0.000 2.083 59 L HA -0.241 4.099 4.340 -0.000 0.000 0.209 59 L C 2.065 178.941 176.870 0.011 0.000 1.083 59 L CA 1.195 56.043 54.840 0.014 0.000 0.752 59 L CB -0.681 41.384 42.059 0.010 0.000 0.899 59 L HN 0.291 nan 8.230 nan 0.000 0.433 60 D N 0.132 120.541 120.400 0.014 0.000 2.149 60 D HA -0.097 4.543 4.640 -0.000 0.000 0.201 60 D C 2.313 178.620 176.300 0.011 0.000 0.972 60 D CA 1.096 55.103 54.000 0.011 0.000 0.835 60 D CB 0.065 40.872 40.800 0.012 0.000 0.966 60 D HN 0.310 nan 8.370 nan 0.000 0.476 61 I N 1.670 122.250 120.570 0.017 0.000 2.202 61 I HA -0.204 3.966 4.170 -0.000 0.000 0.242 61 I C 2.432 178.554 176.117 0.008 0.000 1.091 61 I CA 0.811 62.120 61.300 0.015 0.000 1.368 61 I CB -0.314 37.699 38.000 0.021 0.000 1.058 61 I HN 0.018 nan 8.210 nan 0.000 0.410 62 I N -1.354 119.221 120.570 0.007 0.000 3.083 62 I HA -0.158 4.011 4.170 -0.000 0.000 0.273 62 I C 1.812 177.928 176.117 -0.001 0.000 1.297 62 I CA 1.235 62.536 61.300 0.002 0.000 1.452 62 I CB -0.505 37.495 38.000 -0.000 0.000 1.078 62 I HN 0.133 nan 8.210 nan 0.000 0.484 63 K N 1.842 122.242 120.400 0.000 0.000 2.432 63 K HA 0.169 4.489 4.320 -0.000 0.000 0.196 63 K C 1.344 177.944 176.600 -0.001 0.000 1.038 63 K CA 0.527 56.813 56.287 -0.002 0.000 0.986 63 K CB 0.154 32.653 32.500 -0.001 0.000 0.782 63 K HN 0.583 nan 8.250 nan 0.000 0.485 64 G N 0.589 109.389 108.800 0.000 0.000 2.641 64 G HA2 0.113 4.073 3.960 -0.000 0.000 0.239 64 G HA3 0.113 4.073 3.960 -0.000 0.000 0.239 64 G C -0.134 174.765 174.900 -0.001 0.000 1.402 64 G CA -0.507 44.593 45.100 0.000 0.000 1.046 64 G HN -0.079 nan 8.290 nan 0.000 0.565 68 R N 2.561 123.056 120.500 -0.008 0.000 2.459 68 R HA 0.460 4.800 4.340 -0.000 0.000 0.281 68 R C -1.766 174.527 176.300 -0.013 0.000 1.050 68 R CA -2.036 54.058 56.100 -0.010 0.000 1.055 68 R CB -0.125 30.169 30.300 -0.010 0.000 1.045 68 R HN 0.194 nan 8.270 nan 0.000 0.495 69 P HA -0.207 nan 4.420 nan 0.000 0.215 69 P C 1.210 178.497 177.300 -0.023 0.000 1.163 69 P CA 1.835 64.924 63.100 -0.019 0.000 0.894 69 P CB 0.052 31.740 31.700 -0.019 0.000 0.791 70 G N 1.079 109.868 108.800 -0.020 0.000 2.480 70 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.216 70 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.216 70 G C 1.593 176.481 174.900 -0.020 0.000 1.200 70 G CA 1.451 46.539 45.100 -0.020 0.000 0.782 70 G HN 0.497 nan 8.290 nan 0.000 0.554 71 E N 0.117 120.307 120.200 -0.015 0.000 2.077 71 E HA -0.090 4.260 4.350 -0.000 0.000 0.193 71 E C 2.439 179.031 176.600 -0.014 0.000 0.989 71 E CA 1.338 57.730 56.400 -0.013 0.000 0.800 71 E CB -0.505 29.189 29.700 -0.009 0.000 0.746 71 E HN 0.278 nan 8.360 nan 0.000 0.452 72 V N 1.367 121.272 119.914 -0.015 0.000 2.307 72 V HA -0.269 3.851 4.120 -0.000 0.000 0.245 72 V C 2.581 178.658 176.094 -0.028 0.000 1.045 72 V CA 1.712 64.004 62.300 -0.015 0.000 1.024 72 V CB -0.460 31.356 31.823 -0.011 0.000 0.651 72 V HN 0.547 nan 8.190 nan 0.000 0.449 73 c N -0.360 118.215 118.600 -0.042 0.000 2.432 73 c HA -0.069 4.501 4.570 -0.000 0.000 0.282 73 c C 3.049 177.101 174.090 -0.063 0.000 1.388 73 c CA 1.057 57.344 56.329 -0.070 0.000 1.777 73 c CB -1.114 41.351 42.510 -0.075 0.000 1.882 73 c HN 0.576 nan 8.230 nan 0.000 0.520 74 S N 0.889 116.565 115.700 -0.040 0.000 2.414 74 S HA 0.004 4.474 4.470 -0.000 0.000 0.227 74 S C 2.200 176.786 174.600 -0.024 0.000 1.022 74 S CA 1.063 59.245 58.200 -0.031 0.000 0.958 74 S CB -0.274 62.913 63.200 -0.021 0.000 0.797 74 S HN 0.708 nan 8.310 nan 0.000 0.493 75 A N 1.387 124.196 122.820 -0.018 0.000 1.930 75 A HA 0.065 4.385 4.320 -0.000 0.000 0.217 75 A C 1.865 179.448 177.584 -0.002 0.000 1.175 75 A CA 1.023 53.057 52.037 -0.006 0.000 0.627 75 A CB -0.568 18.432 19.000 -0.000 0.000 0.815 75 A HN 0.471 nan 8.150 nan 0.000 0.443 76 L N -0.752 120.460 121.223 -0.018 0.000 2.599 76 L HA 0.003 4.343 4.340 -0.000 0.000 0.230 76 L C 0.203 177.050 176.870 -0.037 0.000 1.141 76 L CA 0.063 54.894 54.840 -0.015 0.000 0.877 76 L CB -0.477 41.535 42.059 -0.078 0.000 1.009 76 L HN 0.424 nan 8.230 nan 0.000 0.447 77 N N -0.089 118.587 118.700 -0.039 0.000 2.747 77 N HA -0.213 4.527 4.740 -0.000 0.000 0.249 77 N C 0.776 176.247 175.510 -0.065 0.000 1.107 77 N CA 0.694 53.722 53.050 -0.036 0.000 0.707 77 N CB -1.302 37.179 38.487 -0.009 0.000 1.054 77 N HN 0.380 nan 8.380 nan 0.000 0.555 78 L N -1.466 119.688 121.223 -0.114 0.000 2.416 78 L HA 0.111 4.451 4.340 -0.000 0.000 0.216 78 L C 0.780 177.595 176.870 -0.090 0.000 1.098 78 L CA 0.738 55.491 54.840 -0.145 0.000 0.840 78 L CB 0.374 42.277 42.059 -0.260 0.000 0.981 78 L HN 0.186 nan 8.230 nan 0.000 0.462 79 c N -0.053 118.504 118.600 -0.071 0.000 2.493 79 c HA 0.330 4.900 4.570 -0.000 0.000 0.326 79 c C 0.280 174.350 174.090 -0.035 0.000 1.200 79 c CA -1.319 54.981 56.329 -0.048 0.000 1.739 79 c CB 1.753 44.236 42.510 -0.045 0.000 2.300 79 c HN 0.188 nan 8.230 nan 0.000 0.500 80 E N 1.997 122.182 120.200 -0.025 0.000 2.652 80 E HA 0.027 4.377 4.350 -0.000 0.000 0.255 80 E C 0.670 177.260 176.600 -0.017 0.000 0.952 80 E CA 0.469 56.858 56.400 -0.018 0.000 0.947 80 E CB 0.439 30.130 29.700 -0.014 0.000 0.912 80 E HN 0.698 nan 8.360 nan 0.000 0.489 81 S N 0.000 115.692 115.700 -0.014 0.000 2.498 81 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 81 S CA 0.000 58.193 58.200 -0.011 0.000 1.107 81 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 81 S HN 0.000 nan 8.310 nan 0.000 0.517