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 1l0s_1_D DATA FIRST_RESID 3 DATA SEQUENCE ScTNTNSQLS ANSKcEKSTL TNcXVDKSEV FGTTcTGSRF DGVTITTSTS DATA SEQUENCE TGSRISGPGc KISTcIITGG VPAPSAAcKI SGcTFSAN 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.623 174.600 0.038 0.000 1.055 3 S CA 0.000 58.222 58.200 0.037 0.000 1.107 3 S CB 0.000 63.230 63.200 0.050 0.000 0.593 4 c N 2.131 120.750 118.600 0.031 0.000 2.614 4 c HA 0.799 5.369 4.570 0.000 0.000 0.320 4 c C 0.109 174.210 174.090 0.018 0.000 1.200 4 c CA -0.324 56.022 56.329 0.028 0.000 1.700 4 c CB 1.367 43.892 42.510 0.025 0.000 2.275 4 c HN 0.523 nan 8.230 nan 0.000 0.492 5 T N 3.186 117.749 114.554 0.017 0.000 2.762 5 T HA 0.176 4.526 4.350 0.000 0.000 0.303 5 T C -0.065 174.637 174.700 0.003 0.000 0.977 5 T CA 0.089 62.195 62.100 0.010 0.000 0.961 5 T CB -0.207 68.667 68.868 0.010 0.000 0.944 5 T HN 0.615 nan 8.240 nan 0.000 0.481 6 N N 3.080 121.779 118.700 -0.001 0.000 2.439 6 N HA 0.163 4.903 4.740 0.000 0.000 0.249 6 N C -0.955 174.548 175.510 -0.011 0.000 1.003 6 N CA -0.287 52.757 53.050 -0.009 0.000 0.942 6 N CB 0.934 39.415 38.487 -0.010 0.000 1.115 6 N HN 0.335 nan 8.380 nan 0.000 0.505 7 T N 4.244 118.788 114.554 -0.016 0.000 2.947 7 T HA 0.236 4.586 4.350 0.000 0.000 0.337 7 T C 0.270 174.956 174.700 -0.024 0.000 1.139 7 T CA -0.568 61.522 62.100 -0.016 0.000 0.992 7 T CB -0.404 68.456 68.868 -0.013 0.000 1.043 7 T HN 0.665 nan 8.240 nan 0.000 0.498 8 N N 2.567 121.254 118.700 -0.022 0.000 2.727 8 N HA -0.188 4.552 4.740 0.000 0.000 0.251 8 N C -0.994 174.494 175.510 -0.038 0.000 1.040 8 N CA 0.354 53.388 53.050 -0.026 0.000 0.712 8 N CB -0.531 37.941 38.487 -0.024 0.000 0.912 8 N HN 0.472 nan 8.380 nan 0.000 0.545 9 S N 0.848 116.524 115.700 -0.040 0.000 2.542 9 S HA 0.402 4.872 4.470 0.000 0.000 0.293 9 S C -0.732 173.839 174.600 -0.048 0.000 1.089 9 S CA -0.736 57.430 58.200 -0.056 0.000 0.961 9 S CB 2.213 65.372 63.200 -0.068 0.000 1.062 9 S HN 0.238 nan 8.310 nan 0.000 0.483 10 Q N 1.731 121.498 119.800 -0.056 0.000 2.325 10 Q HA 0.503 4.843 4.340 0.000 0.000 0.262 10 Q C -1.469 174.505 176.000 -0.044 0.000 0.968 10 Q CA -0.684 55.093 55.803 -0.043 0.000 0.877 10 Q CB 1.685 30.400 28.738 -0.039 0.000 1.253 10 Q HN 0.343 nan 8.270 nan 0.000 0.448 11 L N 1.847 123.051 121.223 -0.031 0.000 2.322 11 L HA 0.284 4.624 4.340 0.000 0.000 0.281 11 L C 0.343 177.203 176.870 -0.017 0.000 1.014 11 L CA -0.139 54.686 54.840 -0.024 0.000 0.815 11 L CB 1.893 43.940 42.059 -0.020 0.000 1.247 11 L HN 0.660 nan 8.230 nan 0.000 0.421 12 S N 1.806 117.499 115.700 -0.013 0.000 2.589 12 S HA 0.344 4.814 4.470 0.000 0.000 0.265 12 S C 1.372 175.968 174.600 -0.007 0.000 1.342 12 S CA -0.027 58.168 58.200 -0.009 0.000 1.005 12 S CB 1.005 64.201 63.200 -0.006 0.000 0.909 12 S HN 0.753 nan 8.310 nan 0.000 0.555 13 A N 1.934 124.751 122.820 -0.005 0.000 2.024 13 A HA -0.135 4.185 4.320 0.000 0.000 0.220 13 A C 1.738 179.321 177.584 -0.002 0.000 1.164 13 A CA 1.819 53.854 52.037 -0.003 0.000 0.643 13 A CB -1.156 17.843 19.000 -0.002 0.000 0.806 13 A HN 0.952 nan 8.150 nan 0.000 0.451 14 N N -0.787 117.911 118.700 -0.002 0.000 2.236 14 N HA 0.126 4.866 4.740 0.000 0.000 0.196 14 N C 0.009 175.516 175.510 -0.006 0.000 1.114 14 N CA -0.041 53.008 53.050 -0.001 0.000 0.859 14 N CB 0.414 38.901 38.487 -0.000 0.000 0.982 14 N HN 0.191 nan 8.380 nan 0.000 0.493 15 S N 1.008 116.702 115.700 -0.010 0.000 2.593 15 S HA 0.257 4.727 4.470 0.000 0.000 0.269 15 S C 0.016 174.598 174.600 -0.031 0.000 1.334 15 S CA -0.022 58.165 58.200 -0.022 0.000 1.015 15 S CB 0.638 63.829 63.200 -0.015 0.000 0.912 15 S HN 0.045 nan 8.310 nan 0.000 0.541 16 K N 1.152 121.511 120.400 -0.068 0.000 2.443 16 K HA 0.434 4.754 4.320 0.000 0.000 0.252 16 K C -1.181 175.332 176.600 -0.144 0.000 0.933 16 K CA -0.409 55.834 56.287 -0.073 0.000 0.792 16 K CB 1.592 34.068 32.500 -0.040 0.000 1.185 16 K HN 0.627 nan 8.250 nan 0.000 0.425 17 c N 2.296 120.857 118.600 -0.066 0.000 2.417 17 c HA 0.590 5.160 4.570 0.000 0.000 0.324 17 c C -0.863 173.245 174.090 0.030 0.000 1.240 17 c CA -0.195 56.101 56.329 -0.054 0.000 1.632 17 c CB 0.401 42.902 42.510 -0.015 0.000 2.241 17 c HN 0.851 nan 8.230 nan 0.000 0.499 18 E N 2.719 122.969 120.200 0.083 0.000 2.278 18 E HA 0.289 4.639 4.350 0.000 0.000 0.272 18 E C -0.849 175.844 176.600 0.154 0.000 0.890 18 E CA -0.525 55.983 56.400 0.180 0.000 0.770 18 E CB 1.412 31.344 29.700 0.386 0.000 1.212 18 E HN 0.698 nan 8.360 nan 0.000 0.415 19 K N 0.737 121.200 120.400 0.104 0.000 3.213 19 K HA -0.179 4.141 4.320 0.000 0.000 0.266 19 K C -0.661 175.986 176.600 0.079 0.000 0.911 19 K CA 0.594 56.930 56.287 0.081 0.000 0.684 19 K CB -1.275 31.274 32.500 0.081 0.000 1.402 19 K HN 0.317 nan 8.250 nan 0.000 0.465 20 S N -0.408 115.333 115.700 0.068 0.000 2.634 20 S HA 0.457 4.927 4.470 0.000 0.000 0.296 20 S C -0.209 174.418 174.600 0.044 0.000 1.104 20 S CA -0.855 57.383 58.200 0.062 0.000 0.920 20 S CB 2.268 65.508 63.200 0.068 0.000 1.111 20 S HN 0.153 nan 8.310 nan 0.000 0.493 21 T N 2.519 117.099 114.554 0.043 0.000 2.756 21 T HA 0.516 4.866 4.350 0.000 0.000 0.290 21 T C -0.738 173.974 174.700 0.019 0.000 0.985 21 T CA -0.350 61.766 62.100 0.027 0.000 0.955 21 T CB -0.036 68.847 68.868 0.025 0.000 0.930 21 T HN 0.328 nan 8.240 nan 0.000 0.451 22 L N 3.879 125.103 121.223 0.001 0.000 2.316 22 L HA 0.475 4.815 4.340 0.000 0.000 0.280 22 L C -0.018 176.831 176.870 -0.035 0.000 1.006 22 L CA -0.675 54.149 54.840 -0.026 0.000 0.836 22 L CB 1.296 43.334 42.059 -0.035 0.000 1.221 22 L HN 0.576 nan 8.230 nan 0.000 0.418 23 T N 2.136 116.664 114.554 -0.044 0.000 2.833 23 T HA 0.271 4.621 4.350 0.000 0.000 0.297 23 T C 0.053 174.719 174.700 -0.057 0.000 1.015 23 T CA -0.565 61.512 62.100 -0.040 0.000 0.963 23 T CB 0.660 69.514 68.868 -0.024 0.000 0.955 23 T HN 0.571 nan 8.240 nan 0.000 0.449 24 N N 0.834 119.499 118.700 -0.057 0.000 2.738 24 N HA -0.152 4.588 4.740 0.000 0.000 0.249 24 N C -0.343 175.107 175.510 -0.098 0.000 1.047 24 N CA 0.372 53.384 53.050 -0.064 0.000 0.707 24 N CB -1.769 36.689 38.487 -0.048 0.000 0.937 24 N HN 0.562 nan 8.380 nan 0.000 0.545 28 D N 4.567 124.991 120.400 0.039 0.000 2.502 28 D HA 0.543 5.183 4.640 0.000 0.000 0.249 28 D C 0.480 176.791 176.300 0.019 0.000 1.092 28 D CA -0.413 53.598 54.000 0.018 0.000 0.839 28 D CB 1.417 42.223 40.800 0.010 0.000 1.264 28 D HN 0.744 nan 8.370 nan 0.000 0.511 29 K N 0.916 121.318 120.400 0.004 0.000 3.356 29 K HA -0.187 4.133 4.320 0.000 0.000 0.270 29 K C -1.005 175.589 176.600 -0.011 0.000 0.901 29 K CA 0.718 57.002 56.287 -0.004 0.000 0.688 29 K CB -2.206 30.291 32.500 -0.005 0.000 1.460 29 K HN 0.179 nan 8.250 nan 0.000 0.458 30 S N 0.282 115.974 115.700 -0.013 0.000 2.667 30 S HA 0.456 4.926 4.470 0.000 0.000 0.292 30 S C -1.070 173.468 174.600 -0.103 0.000 1.126 30 S CA -1.027 57.150 58.200 -0.039 0.000 0.881 30 S CB 2.084 65.297 63.200 0.022 0.000 1.132 30 S HN 0.397 nan 8.310 nan 0.000 0.492 31 E N 0.896 120.976 120.200 -0.199 0.000 2.199 31 E HA 0.536 4.886 4.350 0.000 0.000 0.265 31 E C -1.725 174.526 176.600 -0.582 0.000 0.882 31 E CA -0.490 55.639 56.400 -0.452 0.000 0.759 31 E CB 2.283 31.706 29.700 -0.461 0.000 1.148 31 E HN 0.244 nan 8.360 nan 0.000 0.412 32 V N 5.766 125.298 119.914 -0.636 0.000 2.409 32 V HA 0.500 4.620 4.120 0.000 0.000 0.290 32 V C -1.716 174.136 176.094 -0.403 0.000 1.017 32 V CA -0.405 61.672 62.300 -0.372 0.000 0.841 32 V CB 0.312 32.110 31.823 -0.042 0.000 1.003 32 V HN 0.558 nan 8.190 nan 0.000 0.426 33 F N 4.641 124.608 119.950 0.028 0.000 2.449 33 F HA 0.639 5.166 4.527 -0.000 0.000 0.342 33 F C 1.201 177.016 175.800 0.024 0.000 1.127 33 F CA -0.335 57.678 58.000 0.022 0.000 0.975 33 F CB 2.064 41.070 39.000 0.010 0.000 1.146 33 F HN 0.751 nan 8.300 nan 0.000 0.444 34 G N 2.315 111.241 108.800 0.209 0.000 2.393 34 G HA2 -0.213 3.747 3.960 0.000 0.000 0.299 34 G HA3 -0.213 3.747 3.960 0.000 0.000 0.299 34 G C -0.283 174.680 174.900 0.104 0.000 0.990 34 G CA 0.394 45.570 45.100 0.127 0.000 1.118 34 G HN 0.668 nan 8.290 nan 0.000 0.513 35 T N -0.314 114.300 114.554 0.100 0.000 2.916 35 T HA 0.664 5.014 4.350 0.000 0.000 0.292 35 T C 0.047 174.802 174.700 0.092 0.000 1.055 35 T CA -0.216 61.941 62.100 0.095 0.000 1.009 35 T CB 1.838 70.769 68.868 0.105 0.000 1.118 35 T HN 0.151 nan 8.240 nan 0.000 0.497 36 T N 1.629 116.238 114.554 0.092 0.000 2.770 36 T HA 0.384 4.734 4.350 0.000 0.000 0.297 36 T C -0.528 174.234 174.700 0.104 0.000 0.997 36 T CA -0.352 61.795 62.100 0.077 0.000 0.949 36 T CB 0.104 69.007 68.868 0.057 0.000 0.941 36 T HN 0.679 nan 8.240 nan 0.000 0.457 37 c N 4.924 123.574 118.600 0.083 0.000 2.264 37 c HA 0.681 5.251 4.570 0.000 0.000 0.324 37 c C 0.143 174.219 174.090 -0.023 0.000 1.267 37 c CA -0.224 56.135 56.329 0.049 0.000 1.618 37 c CB -1.022 41.464 42.510 -0.041 0.000 2.278 37 c HN 0.902 nan 8.230 nan 0.000 0.499 38 T N 3.837 118.382 114.554 -0.015 0.000 2.864 38 T HA 0.537 4.887 4.350 0.000 0.000 0.299 38 T C 0.641 175.315 174.700 -0.043 0.000 1.011 38 T CA 0.553 62.638 62.100 -0.026 0.000 0.975 38 T CB 1.186 70.055 68.868 0.001 0.000 0.962 38 T HN 1.480 nan 8.240 nan 0.000 0.448 39 G N 3.094 111.854 108.800 -0.066 0.000 2.395 39 G HA2 -0.206 3.754 3.960 0.000 0.000 0.300 39 G HA3 -0.206 3.754 3.960 0.000 0.000 0.300 39 G C 0.136 174.990 174.900 -0.077 0.000 0.998 39 G CA 0.318 45.379 45.100 -0.065 0.000 1.046 39 G HN 0.731 nan 8.290 nan 0.000 0.513 40 S N -0.836 114.771 115.700 -0.155 0.000 2.671 40 S HA 0.850 5.320 4.470 0.000 0.000 0.299 40 S C 0.077 174.488 174.600 -0.314 0.000 1.116 40 S CA -1.032 57.060 58.200 -0.180 0.000 0.912 40 S CB 1.780 64.888 63.200 -0.153 0.000 1.130 40 S HN 0.518 nan 8.310 nan 0.000 0.501 41 R N 0.614 120.989 120.500 -0.208 0.000 2.621 41 R HA 0.588 4.928 4.340 0.000 0.000 0.292 41 R C -1.815 174.520 176.300 0.059 0.000 0.969 41 R CA -0.518 55.480 56.100 -0.170 0.000 0.887 41 R CB 1.241 31.512 30.300 -0.049 0.000 1.180 41 R HN 0.399 nan 8.270 nan 0.000 0.450 42 F N 0.750 120.678 119.950 -0.036 0.000 2.540 42 F HA 0.387 4.914 4.527 0.000 0.000 0.317 42 F C -0.057 175.709 175.800 -0.055 0.000 1.104 42 F CA -1.419 56.550 58.000 -0.052 0.000 0.913 42 F CB 1.908 40.876 39.000 -0.054 0.000 1.170 42 F HN 0.334 nan 8.300 nan 0.000 0.450 43 D N 1.051 121.529 120.400 0.130 0.000 2.616 43 D HA 0.413 5.053 4.640 0.000 0.000 0.238 43 D C 0.402 176.698 176.300 -0.005 0.000 1.354 43 D CA 0.132 54.157 54.000 0.043 0.000 0.970 43 D CB 1.764 42.575 40.800 0.018 0.000 1.369 43 D HN 0.797 nan 8.370 nan 0.000 0.585 44 G N 1.986 110.777 108.800 -0.014 0.000 2.272 44 G HA2 -0.128 3.832 3.960 0.000 0.000 0.280 44 G HA3 -0.128 3.832 3.960 0.000 0.000 0.280 44 G C -0.099 174.757 174.900 -0.072 0.000 1.067 44 G CA 0.495 45.572 45.100 -0.039 0.000 0.902 44 G HN 0.660 nan 8.290 nan 0.000 0.500 45 V N -0.536 119.322 119.914 -0.093 0.000 2.823 45 V HA 0.904 5.024 4.120 0.000 0.000 0.312 45 V C -0.077 175.920 176.094 -0.162 0.000 1.072 45 V CA 0.069 62.271 62.300 -0.164 0.000 0.937 45 V CB 2.519 34.162 31.823 -0.300 0.000 1.013 45 V HN 0.462 nan 8.190 nan 0.000 0.430 46 T N 7.757 122.229 114.554 -0.137 0.000 2.912 46 T HA 0.490 4.840 4.350 0.000 0.000 0.326 46 T C -0.558 174.086 174.700 -0.094 0.000 1.080 46 T CA 0.096 62.139 62.100 -0.095 0.000 1.000 46 T CB 0.488 69.362 68.868 0.011 0.000 1.008 46 T HN 0.650 nan 8.240 nan 0.000 0.473 47 I N 3.025 123.499 120.570 -0.160 0.000 2.433 47 I HA 0.557 4.727 4.170 0.000 0.000 0.292 47 I C -0.653 175.471 176.117 0.013 0.000 1.001 47 I CA -0.173 61.052 61.300 -0.125 0.000 1.119 47 I CB 1.386 39.195 38.000 -0.318 0.000 1.289 47 I HN 0.442 nan 8.210 nan 0.000 0.438 48 T N 3.639 118.238 114.554 0.076 0.000 2.841 48 T HA 0.276 4.626 4.350 0.000 0.000 0.283 48 T C -0.105 174.648 174.700 0.088 0.000 1.000 48 T CA 0.056 62.243 62.100 0.145 0.000 0.977 48 T CB 1.339 70.300 68.868 0.156 0.000 0.979 48 T HN 0.829 nan 8.240 nan 0.000 0.446 49 T N 0.735 115.348 114.554 0.099 0.000 3.473 49 T HA -0.171 4.179 4.350 0.000 0.000 0.403 49 T C 0.163 174.895 174.700 0.053 0.000 0.768 49 T CA 0.565 62.706 62.100 0.069 0.000 2.009 49 T CB -2.104 66.795 68.868 0.052 0.000 1.715 49 T HN 0.581 nan 8.240 nan 0.000 0.666 50 S N -0.182 115.552 115.700 0.057 0.000 2.740 50 S HA 0.824 5.294 4.470 0.000 0.000 0.300 50 S C -0.179 174.461 174.600 0.067 0.000 1.147 50 S CA -1.044 57.185 58.200 0.050 0.000 0.871 50 S CB 2.346 65.569 63.200 0.039 0.000 1.173 50 S HN 0.540 nan 8.310 nan 0.000 0.510 51 T N 1.644 116.237 114.554 0.066 0.000 2.847 51 T HA 0.538 4.888 4.350 0.000 0.000 0.291 51 T C -0.884 173.877 174.700 0.102 0.000 0.998 51 T CA -0.405 61.742 62.100 0.079 0.000 0.967 51 T CB 1.342 70.242 68.868 0.053 0.000 0.954 51 T HN 0.432 nan 8.240 nan 0.000 0.441 52 S N 2.947 118.740 115.700 0.156 0.000 2.566 52 S HA 0.585 5.055 4.470 0.000 0.000 0.324 52 S C -0.447 174.234 174.600 0.136 0.000 1.081 52 S CA -0.449 57.871 58.200 0.200 0.000 1.105 52 S CB 0.428 63.877 63.200 0.414 0.000 0.981 52 S HN 0.600 nan 8.310 nan 0.000 0.464 53 T N 3.686 118.297 114.554 0.096 0.000 2.786 53 T HA 0.582 4.932 4.350 0.000 0.000 0.283 53 T C 0.648 175.380 174.700 0.053 0.000 0.992 53 T CA 0.197 62.331 62.100 0.056 0.000 0.954 53 T CB 1.128 70.019 68.868 0.038 0.000 0.934 53 T HN 1.234 nan 8.240 nan 0.000 0.440 54 G N 3.310 112.129 108.800 0.032 0.000 2.395 54 G HA2 -0.187 3.773 3.960 0.000 0.000 0.292 54 G HA3 -0.187 3.773 3.960 0.000 0.000 0.292 54 G C 0.055 174.987 174.900 0.053 0.000 0.953 54 G CA 0.229 45.344 45.100 0.026 0.000 1.207 54 G HN 0.735 nan 8.290 nan 0.000 0.503 55 S N -0.770 114.979 115.700 0.083 0.000 2.595 55 S HA 0.755 5.225 4.470 0.000 0.000 0.281 55 S C 0.010 174.697 174.600 0.146 0.000 1.117 55 S CA -1.026 57.255 58.200 0.136 0.000 0.873 55 S CB 1.950 65.276 63.200 0.209 0.000 1.108 55 S HN 0.528 nan 8.310 nan 0.000 0.477 56 R N 1.185 121.774 120.500 0.149 0.000 2.387 56 R HA 0.645 4.985 4.340 0.000 0.000 0.314 56 R C -1.098 175.272 176.300 0.116 0.000 0.958 56 R CA -0.353 55.820 56.100 0.120 0.000 0.846 56 R CB 1.048 31.386 30.300 0.064 0.000 1.147 56 R HN 0.524 nan 8.270 nan 0.000 0.447 57 I N 1.869 122.514 120.570 0.125 0.000 2.499 57 I HA 0.362 4.532 4.170 0.000 0.000 0.288 57 I C -0.291 175.764 176.117 -0.104 0.000 1.048 57 I CA -0.615 60.625 61.300 -0.100 0.000 1.062 57 I CB 2.166 40.108 38.000 -0.096 0.000 1.238 57 I HN 0.662 nan 8.210 nan 0.000 0.426 58 S N 2.871 118.435 115.700 -0.225 0.000 2.618 58 S HA 0.861 5.331 4.470 0.000 0.000 0.277 58 S C -0.251 174.244 174.600 -0.175 0.000 1.138 58 S CA -0.517 57.598 58.200 -0.141 0.000 0.844 58 S CB 2.128 65.281 63.200 -0.079 0.000 1.127 58 S HN 0.741 nan 8.310 nan 0.000 0.474 59 G N 0.185 108.917 108.800 -0.114 0.000 3.345 59 G HA2 0.688 4.648 3.960 0.000 0.000 0.202 59 G HA3 0.688 4.648 3.960 0.000 0.000 0.202 59 G C -2.589 172.272 174.900 -0.066 0.000 1.740 59 G CA -0.978 44.063 45.100 -0.098 0.000 0.806 59 G HN 0.628 nan 8.290 nan 0.000 0.718 60 P HA 0.333 nan 4.420 nan 0.000 0.272 60 P C 0.823 178.097 177.300 -0.044 0.000 1.254 60 P CA 1.116 64.191 63.100 -0.042 0.000 0.795 60 P CB 0.282 31.966 31.700 -0.027 0.000 1.022 61 G N -1.364 107.413 108.800 -0.038 0.000 2.189 61 G HA2 -0.291 3.669 3.960 0.000 0.000 0.267 61 G HA3 -0.291 3.669 3.960 0.000 0.000 0.267 61 G C 0.437 175.312 174.900 -0.043 0.000 0.975 61 G CA 0.079 45.160 45.100 -0.032 0.000 0.644 61 G HN 0.869 nan 8.290 nan 0.000 0.537 62 c N 1.418 119.976 118.600 -0.070 0.000 2.648 62 c HA 0.609 5.179 4.570 0.000 0.000 0.415 62 c C 0.650 174.696 174.090 -0.074 0.000 1.366 62 c CA -0.185 56.088 56.329 -0.093 0.000 1.756 62 c CB -0.453 41.958 42.510 -0.165 0.000 2.549 62 c HN 0.412 nan 8.230 nan 0.000 0.597 63 K N 6.240 126.615 120.400 -0.042 0.000 2.426 63 K HA 0.718 5.038 4.320 0.000 0.000 0.254 63 K C -1.082 175.518 176.600 0.001 0.000 0.936 63 K CA -0.318 55.958 56.287 -0.019 0.000 0.801 63 K CB 1.631 34.133 32.500 0.003 0.000 1.139 63 K HN 0.666 nan 8.250 nan 0.000 0.424 64 I N 1.362 121.930 120.570 -0.005 0.000 2.569 64 I HA 0.296 4.466 4.170 0.000 0.000 0.290 64 I C -0.828 175.302 176.117 0.021 0.000 1.088 64 I CA -0.745 60.567 61.300 0.020 0.000 1.047 64 I CB 2.398 40.409 38.000 0.017 0.000 1.237 64 I HN 0.468 nan 8.210 nan 0.000 0.421 65 S N 2.407 118.124 115.700 0.029 0.000 2.614 65 S HA 0.367 4.837 4.470 0.000 0.000 0.288 65 S C -0.264 174.351 174.600 0.024 0.000 1.137 65 S CA -0.577 57.642 58.200 0.030 0.000 0.992 65 S CB 1.803 65.020 63.200 0.028 0.000 1.026 65 S HN 0.766 nan 8.310 nan 0.000 0.486 66 T N 0.978 115.548 114.554 0.027 0.000 3.433 66 T HA -0.172 4.178 4.350 0.000 0.000 0.412 66 T C 0.042 174.751 174.700 0.014 0.000 0.768 66 T CA 0.505 62.618 62.100 0.022 0.000 2.077 66 T CB -2.000 66.878 68.868 0.016 0.000 1.700 66 T HN 0.728 nan 8.240 nan 0.000 0.666 67 c N 1.106 119.716 118.600 0.016 0.000 2.779 67 c HA 0.845 5.415 4.570 0.000 0.000 0.314 67 c C 0.537 174.632 174.090 0.009 0.000 1.231 67 c CA -1.195 55.136 56.329 0.003 0.000 1.652 67 c CB 1.977 44.486 42.510 -0.002 0.000 2.198 67 c HN 0.856 nan 8.230 nan 0.000 0.483 68 I N 2.537 123.102 120.570 -0.008 0.000 2.382 68 I HA 0.572 4.742 4.170 0.000 0.000 0.286 68 I C -1.559 174.547 176.117 -0.019 0.000 1.002 68 I CA -0.498 60.803 61.300 0.002 0.000 1.135 68 I CB 0.482 38.482 38.000 -0.000 0.000 1.288 68 I HN 0.566 nan 8.210 nan 0.000 0.448 69 I N 6.984 127.563 120.570 0.014 0.000 2.355 69 I HA 0.362 4.532 4.170 0.000 0.000 0.288 69 I C -0.169 175.972 176.117 0.040 0.000 0.999 69 I CA -0.038 61.263 61.300 0.002 0.000 1.163 69 I CB 1.752 39.803 38.000 0.085 0.000 1.316 69 I HN 0.402 nan 8.210 nan 0.000 0.454 70 T N 4.350 118.910 114.554 0.010 0.000 2.815 70 T HA 0.524 4.874 4.350 0.000 0.000 0.289 70 T C 0.757 175.471 174.700 0.025 0.000 1.000 70 T CA -0.556 61.558 62.100 0.023 0.000 0.958 70 T CB 1.403 70.277 68.868 0.009 0.000 0.944 70 T HN 1.012 nan 8.240 nan 0.000 0.442 71 G N 2.025 110.850 108.800 0.043 0.000 2.323 71 G HA2 0.001 3.961 3.960 0.000 0.000 0.292 71 G HA3 0.001 3.961 3.960 0.000 0.000 0.292 71 G C 1.158 176.090 174.900 0.053 0.000 1.040 71 G CA 0.515 45.641 45.100 0.042 0.000 0.942 71 G HN 1.867 nan 8.290 nan 0.000 0.506 72 G N -3.081 105.772 108.800 0.088 0.000 2.176 72 G HA2 0.047 4.007 3.960 0.000 0.000 0.253 72 G HA3 0.047 4.007 3.960 0.000 0.000 0.253 72 G C 0.809 175.733 174.900 0.039 0.000 0.979 72 G CA 1.166 46.342 45.100 0.126 0.000 0.641 72 G HN 2.348 nan 8.290 nan 0.000 0.530 73 V N -1.202 118.689 119.914 -0.038 0.000 2.334 73 V HA 0.786 4.906 4.120 0.000 0.000 0.281 73 V C -2.188 173.776 176.094 -0.216 0.000 1.016 73 V CA -2.429 59.791 62.300 -0.132 0.000 0.832 73 V CB 1.931 33.709 31.823 -0.074 0.000 0.999 73 V HN 0.172 nan 8.190 nan 0.000 0.439 74 P HA 0.418 nan 4.420 nan 0.000 0.287 74 P C -0.040 177.123 177.300 -0.228 0.000 1.294 74 P CA 0.196 63.054 63.100 -0.404 0.000 0.776 74 P CB 1.561 32.795 31.700 -0.776 0.000 0.889 75 A N 6.545 129.283 122.820 -0.138 0.000 2.388 75 A HA 0.510 4.830 4.320 0.000 0.000 0.257 75 A C -2.055 175.483 177.584 -0.077 0.000 1.095 75 A CA -1.292 50.692 52.037 -0.089 0.000 0.791 75 A CB -1.023 17.943 19.000 -0.056 0.000 1.029 75 A HN 0.403 nan 8.150 nan 0.000 0.489 76 P HA 0.412 nan 4.420 nan 0.000 0.275 76 P C -0.404 176.877 177.300 -0.032 0.000 1.227 76 P CA 0.092 63.165 63.100 -0.045 0.000 0.781 76 P CB 1.178 32.856 31.700 -0.037 0.000 0.906 77 S N 0.708 116.393 115.700 -0.025 0.000 2.565 77 S HA 0.534 5.004 4.470 0.000 0.000 0.274 77 S C 0.689 175.282 174.600 -0.012 0.000 1.144 77 S CA -0.007 58.183 58.200 -0.017 0.000 0.849 77 S CB 0.646 63.836 63.200 -0.016 0.000 1.103 77 S HN 0.290 nan 8.310 nan 0.000 0.455 78 A N 2.424 125.240 122.820 -0.008 0.000 1.902 78 A HA 0.229 4.549 4.320 0.000 0.000 0.217 78 A C 2.154 179.736 177.584 -0.003 0.000 1.181 78 A CA 2.098 54.132 52.037 -0.005 0.000 0.623 78 A CB -1.236 17.762 19.000 -0.004 0.000 0.818 78 A HN 1.394 nan 8.150 nan 0.000 0.443 79 A N -1.428 121.390 122.820 -0.003 0.000 1.970 79 A HA 0.032 4.352 4.320 0.000 0.000 0.216 79 A C 1.497 179.082 177.584 0.001 0.000 1.170 79 A CA 0.832 52.870 52.037 0.000 0.000 0.645 79 A CB -1.103 17.898 19.000 0.002 0.000 0.816 79 A HN 0.758 nan 8.150 nan 0.000 0.447 80 c N 2.068 120.666 118.600 -0.003 0.000 2.663 80 c HA 0.489 5.059 4.570 0.000 0.000 0.398 80 c C -0.059 174.032 174.090 0.001 0.000 1.356 80 c CA -0.487 55.840 56.329 -0.003 0.000 1.629 80 c CB -1.836 40.663 42.510 -0.018 0.000 2.402 80 c HN 0.360 nan 8.230 nan 0.000 0.598 81 K N 5.749 126.156 120.400 0.012 0.000 2.292 81 K HA 0.772 5.092 4.320 0.000 0.000 0.257 81 K C -0.635 175.985 176.600 0.034 0.000 0.940 81 K CA -0.046 56.252 56.287 0.018 0.000 0.811 81 K CB 1.246 33.756 32.500 0.016 0.000 1.120 81 K HN 0.660 nan 8.250 nan 0.000 0.428 82 I N 0.744 121.341 120.570 0.045 0.000 2.647 82 I HA 0.423 4.593 4.170 0.000 0.000 0.295 82 I C -0.904 175.254 176.117 0.067 0.000 1.078 82 I CA -0.829 60.520 61.300 0.083 0.000 1.048 82 I CB 2.371 40.456 38.000 0.142 0.000 1.239 82 I HN 0.468 nan 8.210 nan 0.000 0.421 83 S N 3.475 119.209 115.700 0.057 0.000 2.720 83 S HA 0.597 5.067 4.470 0.000 0.000 0.278 83 S C 0.056 174.664 174.600 0.013 0.000 1.172 83 S CA 0.239 58.459 58.200 0.033 0.000 1.019 83 S CB 1.253 64.465 63.200 0.020 0.000 1.049 83 S HN 1.224 nan 8.310 nan 0.000 0.483 84 G N 3.189 111.997 108.800 0.013 0.000 2.298 84 G HA2 -0.194 3.766 3.960 0.000 0.000 0.287 84 G HA3 -0.194 3.766 3.960 0.000 0.000 0.287 84 G C 0.156 175.020 174.900 -0.061 0.000 1.075 84 G CA 0.106 45.197 45.100 -0.015 0.000 0.960 84 G HN 1.055 nan 8.290 nan 0.000 0.502 85 c N 0.251 118.807 118.600 -0.073 0.000 2.634 85 c HA 0.912 5.482 4.570 0.000 0.000 0.313 85 c C 0.510 174.415 174.090 -0.308 0.000 1.198 85 c CA -0.122 56.042 56.329 -0.275 0.000 1.605 85 c CB 1.585 43.804 42.510 -0.485 0.000 2.196 85 c HN 0.968 nan 8.230 nan 0.000 0.486 86 T N -0.208 114.101 114.554 -0.409 0.000 2.779 86 T HA 0.756 5.106 4.350 0.000 0.000 0.280 86 T C -0.903 173.554 174.700 -0.404 0.000 0.987 86 T CA -0.261 61.701 62.100 -0.231 0.000 0.966 86 T CB 0.582 69.387 68.868 -0.106 0.000 0.933 86 T HN 0.374 nan 8.240 nan 0.000 0.442 87 F N 1.304 121.261 119.950 0.012 0.000 2.470 87 F HA 0.808 5.335 4.527 -0.000 0.000 0.329 87 F C 0.863 176.676 175.800 0.022 0.000 1.072 87 F CA -0.629 57.383 58.000 0.020 0.000 0.989 87 F CB 2.322 41.332 39.000 0.017 0.000 1.193 87 F HN 0.782 nan 8.300 nan 0.000 0.481 88 S N 0.365 116.194 115.700 0.214 0.000 2.587 88 S HA 0.797 5.267 4.470 0.000 0.000 0.269 88 S C -1.369 173.300 174.600 0.115 0.000 1.154 88 S CA -0.599 57.677 58.200 0.128 0.000 0.824 88 S CB 1.063 64.307 63.200 0.074 0.000 1.118 88 S HN 0.916 nan 8.310 nan 0.000 0.462 89 A N 2.119 124.985 122.820 0.077 0.000 2.322 89 A HA 0.744 5.064 4.320 0.000 0.000 0.269 89 A C -0.007 177.605 177.584 0.046 0.000 1.094 89 A CA -0.227 51.846 52.037 0.060 0.000 0.807 89 A CB 0.194 19.219 19.000 0.042 0.000 1.047 89 A HN 0.810 nan 8.150 nan 0.000 0.487 90 N N 0.000 118.722 118.700 0.037 0.000 1.763 90 N HA 0.000 4.740 4.740 0.000 0.000 0.220 90 N CA 0.000 53.062 53.050 0.019 0.000 0.885 90 N CB 0.000 38.495 38.487 0.013 0.000 1.341 90 N HN 0.000 nan 8.380 nan 0.000 0.667