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_C 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 0.000 174.633 174.600 0.055 0.000 1.055 3 S CA 0.000 58.227 58.200 0.045 0.000 1.107 3 S CB 0.000 63.235 63.200 0.058 0.000 0.593 4 c N 3.865 122.493 118.600 0.045 0.000 2.248 4 c HA 0.661 5.231 4.570 0.000 0.000 0.320 4 c C 0.559 174.671 174.090 0.037 0.000 1.065 4 c CA 0.120 56.479 56.329 0.050 0.000 1.558 4 c CB -1.310 41.230 42.510 0.050 0.000 1.787 4 c HN 0.581 nan 8.230 nan 0.000 0.426 5 T N 5.329 119.904 114.554 0.036 0.000 2.761 5 T HA 0.075 4.425 4.350 0.000 0.000 0.287 5 T C 0.116 174.829 174.700 0.022 0.000 0.931 5 T CA 0.676 62.791 62.100 0.026 0.000 1.164 5 T CB -0.324 68.558 68.868 0.023 0.000 0.876 5 T HN 0.807 nan 8.240 nan 0.000 0.534 6 N N 2.748 121.457 118.700 0.016 0.000 2.372 6 N HA 0.276 5.016 4.740 0.000 0.000 0.291 6 N C -1.243 174.269 175.510 0.003 0.000 1.024 6 N CA -0.449 52.606 53.050 0.009 0.000 0.873 6 N CB 1.517 40.010 38.487 0.010 0.000 1.206 6 N HN 0.364 nan 8.380 nan 0.000 0.486 7 T N 3.101 117.654 114.554 -0.003 0.000 2.930 7 T HA 0.333 4.683 4.350 0.000 0.000 0.313 7 T C -0.218 174.475 174.700 -0.012 0.000 1.019 7 T CA -0.569 61.528 62.100 -0.005 0.000 1.004 7 T CB -0.332 68.533 68.868 -0.005 0.000 0.987 7 T HN 0.679 nan 8.240 nan 0.000 0.456 8 N N 1.490 120.184 118.700 -0.011 0.000 2.727 8 N HA -0.157 4.583 4.740 0.000 0.000 0.249 8 N C -0.420 175.077 175.510 -0.021 0.000 1.048 8 N CA 0.261 53.302 53.050 -0.014 0.000 0.714 8 N CB -0.406 38.072 38.487 -0.015 0.000 0.959 8 N HN 0.385 nan 8.380 nan 0.000 0.544 9 S N 0.154 115.842 115.700 -0.020 0.000 2.607 9 S HA 0.498 4.968 4.470 0.000 0.000 0.303 9 S C -0.474 174.115 174.600 -0.019 0.000 1.086 9 S CA -0.718 57.465 58.200 -0.029 0.000 0.995 9 S CB 2.434 65.615 63.200 -0.032 0.000 1.084 9 S HN 0.143 nan 8.310 nan 0.000 0.507 10 Q N 1.302 121.088 119.800 -0.023 0.000 2.292 10 Q HA 0.506 4.846 4.340 0.000 0.000 0.270 10 Q C -1.757 174.241 176.000 -0.004 0.000 1.024 10 Q CA -0.685 55.111 55.803 -0.011 0.000 0.768 10 Q CB 1.841 30.572 28.738 -0.012 0.000 1.250 10 Q HN 0.324 nan 8.270 nan 0.000 0.447 11 L N 1.627 122.854 121.223 0.008 0.000 2.317 11 L HA 0.393 4.733 4.340 0.000 0.000 0.281 11 L C 0.277 177.158 176.870 0.019 0.000 1.024 11 L CA -0.272 54.580 54.840 0.021 0.000 0.810 11 L CB 1.847 43.924 42.059 0.031 0.000 1.240 11 L HN 0.626 nan 8.230 nan 0.000 0.427 12 S N 1.185 116.899 115.700 0.024 0.000 2.562 12 S HA 0.332 4.802 4.470 0.000 0.000 0.281 12 S C 1.306 175.917 174.600 0.017 0.000 1.333 12 S CA -0.135 58.076 58.200 0.018 0.000 1.052 12 S CB 1.115 64.327 63.200 0.021 0.000 0.884 12 S HN 0.765 nan 8.310 nan 0.000 0.506 13 A N 2.525 125.352 122.820 0.012 0.000 2.139 13 A HA -0.140 4.180 4.320 0.000 0.000 0.221 13 A C 1.666 179.256 177.584 0.010 0.000 1.159 13 A CA 1.365 53.407 52.037 0.010 0.000 0.662 13 A CB -0.811 18.193 19.000 0.006 0.000 0.796 13 A HN 0.911 nan 8.150 nan 0.000 0.463 14 N N 0.051 118.758 118.700 0.012 0.000 2.383 14 N HA 0.057 4.797 4.740 0.000 0.000 0.192 14 N C -0.208 175.311 175.510 0.015 0.000 1.141 14 N CA 0.297 53.354 53.050 0.011 0.000 0.851 14 N CB 0.156 38.648 38.487 0.009 0.000 0.976 14 N HN 0.248 nan 8.380 nan 0.000 0.465 15 S N 0.362 116.075 115.700 0.022 0.000 2.621 15 S HA 0.451 4.921 4.470 0.000 0.000 0.302 15 S C -0.186 174.432 174.600 0.030 0.000 1.093 15 S CA -0.696 57.523 58.200 0.033 0.000 1.017 15 S CB 2.159 65.391 63.200 0.053 0.000 1.077 15 S HN -0.071 nan 8.310 nan 0.000 0.517 16 K N 1.338 121.758 120.400 0.034 0.000 2.376 16 K HA 0.468 4.788 4.320 0.000 0.000 0.257 16 K C -1.345 175.287 176.600 0.054 0.000 0.939 16 K CA -0.414 55.890 56.287 0.028 0.000 0.809 16 K CB 1.524 34.026 32.500 0.004 0.000 1.121 16 K HN 0.688 nan 8.250 nan 0.000 0.425 17 c N 4.614 123.248 118.600 0.056 0.000 2.386 17 c HA 0.473 5.043 4.570 0.000 0.000 0.318 17 c C -1.028 173.111 174.090 0.082 0.000 1.128 17 c CA -0.459 55.922 56.329 0.086 0.000 1.438 17 c CB -0.251 42.309 42.510 0.084 0.000 1.987 17 c HN 0.653 nan 8.230 nan 0.000 0.426 18 E N 3.514 123.787 120.200 0.120 0.000 2.187 18 E HA 0.309 4.659 4.350 0.000 0.000 0.268 18 E C -0.296 176.460 176.600 0.260 0.000 0.896 18 E CA -0.530 55.947 56.400 0.128 0.000 0.766 18 E CB 1.461 31.164 29.700 0.004 0.000 1.142 18 E HN 0.687 nan 8.360 nan 0.000 0.408 19 K N 0.759 121.272 120.400 0.189 0.000 3.311 19 K HA -0.139 4.181 4.320 0.000 0.000 0.270 19 K C -0.434 176.249 176.600 0.138 0.000 0.927 19 K CA 0.607 56.999 56.287 0.175 0.000 0.706 19 K CB -1.147 31.503 32.500 0.250 0.000 1.418 19 K HN 0.403 nan 8.250 nan 0.000 0.459 20 S N -0.635 115.135 115.700 0.117 0.000 2.667 20 S HA 0.549 5.019 4.470 0.000 0.000 0.292 20 S C -0.375 174.268 174.600 0.072 0.000 1.126 20 S CA -0.785 57.472 58.200 0.095 0.000 0.881 20 S CB 2.434 65.711 63.200 0.129 0.000 1.132 20 S HN 0.169 nan 8.310 nan 0.000 0.492 21 T N 2.646 117.238 114.554 0.063 0.000 2.841 21 T HA 0.553 4.903 4.350 0.000 0.000 0.285 21 T C -1.372 173.352 174.700 0.041 0.000 0.991 21 T CA -0.586 61.541 62.100 0.044 0.000 0.966 21 T CB 0.646 69.532 68.868 0.031 0.000 0.962 21 T HN 0.236 nan 8.240 nan 0.000 0.438 22 L N 3.606 124.843 121.223 0.024 0.000 2.349 22 L HA 0.543 4.883 4.340 0.000 0.000 0.278 22 L C 0.007 176.867 176.870 -0.016 0.000 0.996 22 L CA -0.507 54.332 54.840 -0.002 0.000 0.825 22 L CB 1.281 43.339 42.059 -0.003 0.000 1.243 22 L HN 0.666 nan 8.230 nan 0.000 0.412 23 T N 2.115 116.650 114.554 -0.031 0.000 2.864 23 T HA 0.211 4.561 4.350 0.000 0.000 0.299 23 T C 0.487 175.160 174.700 -0.046 0.000 1.011 23 T CA -0.383 61.700 62.100 -0.029 0.000 0.975 23 T CB 0.531 69.388 68.868 -0.018 0.000 0.962 23 T HN 0.672 nan 8.240 nan 0.000 0.448 24 N N 1.661 120.335 118.700 -0.043 0.000 2.725 24 N HA -0.178 4.562 4.740 0.000 0.000 0.251 24 N C -0.542 174.919 175.510 -0.081 0.000 1.031 24 N CA 0.527 53.547 53.050 -0.050 0.000 0.720 24 N CB -1.603 36.861 38.487 -0.039 0.000 0.930 24 N HN 0.629 nan 8.380 nan 0.000 0.543 28 D N 5.328 125.789 120.400 0.101 0.000 2.492 28 D HA 0.616 5.256 4.640 0.000 0.000 0.248 28 D C 0.032 176.365 176.300 0.055 0.000 1.101 28 D CA -0.318 53.719 54.000 0.061 0.000 0.840 28 D CB 1.029 41.854 40.800 0.041 0.000 1.209 28 D HN 0.434 nan 8.370 nan 0.000 0.524 29 K N 1.508 121.931 120.400 0.038 0.000 3.419 29 K HA -0.110 4.210 4.320 0.000 0.000 0.272 29 K C -0.970 175.645 176.600 0.025 0.000 0.973 29 K CA 0.449 56.750 56.287 0.024 0.000 0.749 29 K CB -2.446 30.062 32.500 0.013 0.000 1.403 29 K HN 0.349 nan 8.250 nan 0.000 0.456 30 S N 0.560 116.284 115.700 0.040 0.000 2.569 30 S HA 0.454 4.924 4.470 0.000 0.000 0.280 30 S C -0.655 173.964 174.600 0.031 0.000 1.111 30 S CA -1.066 57.153 58.200 0.031 0.000 0.887 30 S CB 2.333 65.576 63.200 0.072 0.000 1.095 30 S HN 0.176 nan 8.310 nan 0.000 0.476 31 E N 1.915 122.119 120.200 0.007 0.000 2.101 31 E HA 0.318 4.668 4.350 0.000 0.000 0.260 31 E C -1.181 175.441 176.600 0.036 0.000 0.897 31 E CA -0.385 56.028 56.400 0.022 0.000 0.744 31 E CB 1.792 31.497 29.700 0.009 0.000 1.140 31 E HN 0.333 nan 8.360 nan 0.000 0.419 32 V N 5.613 125.577 119.914 0.084 0.000 2.334 32 V HA 0.527 4.647 4.120 0.000 0.000 0.281 32 V C -1.218 175.002 176.094 0.209 0.000 1.016 32 V CA -0.664 61.707 62.300 0.119 0.000 0.832 32 V CB 0.391 32.321 31.823 0.177 0.000 0.999 32 V HN 0.593 nan 8.190 nan 0.000 0.439 33 F N 6.114 126.070 119.950 0.010 0.000 2.507 33 F HA 0.660 5.187 4.527 0.000 0.000 0.325 33 F C 1.078 176.888 175.800 0.017 0.000 1.116 33 F CA -0.171 57.837 58.000 0.013 0.000 0.930 33 F CB 1.833 40.834 39.000 0.003 0.000 1.146 33 F HN 0.890 nan 8.300 nan 0.000 0.447 34 G N 3.621 112.364 108.800 -0.096 0.000 2.390 34 G HA2 -0.235 3.725 3.960 0.000 0.000 0.299 34 G HA3 -0.235 3.725 3.960 0.000 0.000 0.299 34 G C -0.384 174.423 174.900 -0.154 0.000 1.002 34 G CA 0.747 45.658 45.100 -0.314 0.000 0.979 34 G HN 0.796 nan 8.290 nan 0.000 0.513 35 T N -0.337 114.207 114.554 -0.016 0.000 2.907 35 T HA 0.674 5.024 4.350 0.000 0.000 0.292 35 T C -0.014 174.728 174.700 0.070 0.000 1.043 35 T CA -0.200 61.917 62.100 0.028 0.000 1.003 35 T CB 1.965 70.874 68.868 0.068 0.000 1.084 35 T HN 0.149 nan 8.240 nan 0.000 0.483 36 T N 1.499 116.098 114.554 0.075 0.000 2.779 36 T HA 0.498 4.848 4.350 0.000 0.000 0.280 36 T C -0.769 173.996 174.700 0.107 0.000 0.987 36 T CA -0.405 61.738 62.100 0.072 0.000 0.966 36 T CB 0.600 69.493 68.868 0.042 0.000 0.933 36 T HN 0.709 nan 8.240 nan 0.000 0.442 37 c N 3.838 122.486 118.600 0.080 0.000 2.408 37 c HA 0.799 5.369 4.570 0.000 0.000 0.321 37 c C -0.303 173.768 174.090 -0.032 0.000 1.245 37 c CA -0.132 56.215 56.329 0.030 0.000 1.523 37 c CB 0.080 42.560 42.510 -0.049 0.000 2.178 37 c HN 0.933 nan 8.230 nan 0.000 0.488 38 T N 3.387 117.915 114.554 -0.044 0.000 2.949 38 T HA 0.542 4.892 4.350 0.000 0.000 0.300 38 T C 0.518 175.181 174.700 -0.061 0.000 0.988 38 T CA 0.522 62.596 62.100 -0.043 0.000 0.993 38 T CB 1.234 70.095 68.868 -0.012 0.000 0.984 38 T HN 1.661 nan 8.240 nan 0.000 0.442 39 G N 2.888 111.644 108.800 -0.074 0.000 2.341 39 G HA2 -0.225 3.735 3.960 0.000 0.000 0.292 39 G HA3 -0.225 3.735 3.960 0.000 0.000 0.292 39 G C 0.152 174.997 174.900 -0.091 0.000 1.021 39 G CA 0.438 45.497 45.100 -0.069 0.000 0.905 39 G HN 0.742 nan 8.290 nan 0.000 0.508 40 S N -1.316 114.278 115.700 -0.175 0.000 2.638 40 S HA 0.799 5.269 4.470 0.000 0.000 0.302 40 S C 0.180 174.576 174.600 -0.339 0.000 1.096 40 S CA -0.867 57.196 58.200 -0.228 0.000 0.953 40 S CB 1.882 64.914 63.200 -0.280 0.000 1.107 40 S HN 0.467 nan 8.310 nan 0.000 0.503 41 R N 0.865 121.232 120.500 -0.223 0.000 2.439 41 R HA 0.504 4.844 4.340 0.000 0.000 0.310 41 R C -1.680 174.637 176.300 0.028 0.000 0.955 41 R CA -0.320 55.691 56.100 -0.148 0.000 0.853 41 R CB 0.821 31.094 30.300 -0.044 0.000 1.171 41 R HN 0.370 nan 8.270 nan 0.000 0.449 42 F N 1.407 121.352 119.950 -0.009 0.000 2.444 42 F HA 0.322 4.849 4.527 -0.000 0.000 0.342 42 F C 0.008 175.792 175.800 -0.026 0.000 1.121 42 F CA -1.467 56.521 58.000 -0.019 0.000 0.997 42 F CB 1.631 40.629 39.000 -0.005 0.000 1.130 42 F HN 0.311 nan 8.300 nan 0.000 0.454 43 D N 1.639 122.127 120.400 0.146 0.000 2.575 43 D HA 0.432 5.072 4.640 0.000 0.000 0.250 43 D C 0.358 176.662 176.300 0.007 0.000 1.279 43 D CA -0.120 53.915 54.000 0.059 0.000 0.925 43 D CB 1.418 42.236 40.800 0.030 0.000 1.261 43 D HN 0.798 nan 8.370 nan 0.000 0.567 44 G N 2.101 110.904 108.800 0.005 0.000 2.351 44 G HA2 -0.029 3.931 3.960 0.000 0.000 0.297 44 G HA3 -0.029 3.931 3.960 0.000 0.000 0.297 44 G C -0.213 174.657 174.900 -0.051 0.000 1.054 44 G CA 0.505 45.593 45.100 -0.020 0.000 1.123 44 G HN 0.846 nan 8.290 nan 0.000 0.512 45 V N -0.247 119.628 119.914 -0.065 0.000 2.971 45 V HA 0.891 5.011 4.120 0.000 0.000 0.309 45 V C -0.165 175.856 176.094 -0.121 0.000 1.130 45 V CA 0.024 62.251 62.300 -0.122 0.000 0.964 45 V CB 2.582 34.276 31.823 -0.216 0.000 1.029 45 V HN 0.612 nan 8.190 nan 0.000 0.427 46 T N 7.581 122.072 114.554 -0.106 0.000 2.788 46 T HA 0.571 4.921 4.350 0.000 0.000 0.296 46 T C -0.555 174.089 174.700 -0.093 0.000 1.009 46 T CA 0.048 62.105 62.100 -0.071 0.000 0.949 46 T CB 0.636 69.487 68.868 -0.029 0.000 0.946 46 T HN 0.691 nan 8.240 nan 0.000 0.453 47 I N 4.025 124.527 120.570 -0.115 0.000 2.466 47 I HA 0.622 4.792 4.170 0.000 0.000 0.289 47 I C -0.457 175.640 176.117 -0.033 0.000 1.026 47 I CA -0.356 60.870 61.300 -0.123 0.000 1.078 47 I CB 1.541 39.358 38.000 -0.305 0.000 1.249 47 I HN 0.685 nan 8.210 nan 0.000 0.429 48 T N 0.855 115.396 114.554 -0.022 0.000 2.900 48 T HA 0.397 4.747 4.350 0.000 0.000 0.295 48 T C 0.038 174.675 174.700 -0.106 0.000 1.044 48 T CA -0.314 61.764 62.100 -0.038 0.000 0.995 48 T CB 1.602 70.484 68.868 0.024 0.000 1.072 48 T HN 0.687 nan 8.240 nan 0.000 0.473 49 T N 1.714 116.146 114.554 -0.204 0.000 3.639 49 T HA -0.114 4.236 4.350 0.000 0.000 0.386 49 T C 0.139 174.787 174.700 -0.085 0.000 0.764 49 T CA 1.144 63.139 62.100 -0.176 0.000 1.954 49 T CB -2.053 66.707 68.868 -0.179 0.000 1.755 49 T HN 0.950 nan 8.240 nan 0.000 0.715 50 S N -0.635 115.034 115.700 -0.051 0.000 2.697 50 S HA 0.805 5.275 4.470 0.000 0.000 0.289 50 S C -0.070 174.546 174.600 0.026 0.000 1.149 50 S CA -1.002 57.192 58.200 -0.011 0.000 0.850 50 S CB 2.521 65.720 63.200 -0.002 0.000 1.151 50 S HN 0.331 nan 8.310 nan 0.000 0.491 51 T N 1.451 116.033 114.554 0.047 0.000 2.893 51 T HA 0.691 5.041 4.350 0.000 0.000 0.293 51 T C -1.096 173.673 174.700 0.115 0.000 1.027 51 T CA -0.517 61.627 62.100 0.073 0.000 0.988 51 T CB 1.658 70.550 68.868 0.040 0.000 1.043 51 T HN 0.448 nan 8.240 nan 0.000 0.461 52 S N 1.918 117.715 115.700 0.161 0.000 2.672 52 S HA 0.660 5.130 4.470 0.000 0.000 0.291 52 S C -1.021 173.644 174.600 0.109 0.000 1.145 52 S CA -0.491 57.827 58.200 0.197 0.000 1.013 52 S CB 0.837 64.292 63.200 0.426 0.000 1.017 52 S HN 0.656 nan 8.310 nan 0.000 0.487 53 T N 3.002 117.603 114.554 0.079 0.000 2.841 53 T HA 0.605 4.955 4.350 0.000 0.000 0.285 53 T C 0.750 175.471 174.700 0.036 0.000 0.991 53 T CA 0.127 62.250 62.100 0.038 0.000 0.966 53 T CB 1.294 70.177 68.868 0.026 0.000 0.962 53 T HN 1.388 nan 8.240 nan 0.000 0.438 54 G N 2.812 111.619 108.800 0.012 0.000 2.390 54 G HA2 -0.216 3.744 3.960 0.000 0.000 0.299 54 G HA3 -0.216 3.744 3.960 0.000 0.000 0.299 54 G C 0.134 175.057 174.900 0.039 0.000 1.002 54 G CA 0.375 45.483 45.100 0.013 0.000 0.979 54 G HN 0.735 nan 8.290 nan 0.000 0.513 55 S N -1.202 114.534 115.700 0.060 0.000 2.599 55 S HA 0.764 5.234 4.470 0.000 0.000 0.294 55 S C 0.150 174.820 174.600 0.118 0.000 1.094 55 S CA -0.910 57.361 58.200 0.118 0.000 0.931 55 S CB 1.823 65.143 63.200 0.200 0.000 1.093 55 S HN 0.467 nan 8.310 nan 0.000 0.488 56 R N 1.362 121.944 120.500 0.136 0.000 2.393 56 R HA 0.619 4.959 4.340 0.000 0.000 0.315 56 R C -1.099 175.256 176.300 0.091 0.000 0.952 56 R CA -0.318 55.842 56.100 0.101 0.000 0.842 56 R CB 1.033 31.365 30.300 0.055 0.000 1.163 56 R HN 0.516 nan 8.270 nan 0.000 0.450 57 I N 1.878 122.506 120.570 0.096 0.000 2.466 57 I HA 0.372 4.542 4.170 0.000 0.000 0.289 57 I C -0.255 175.791 176.117 -0.118 0.000 1.026 57 I CA -0.650 60.569 61.300 -0.135 0.000 1.078 57 I CB 2.128 40.083 38.000 -0.075 0.000 1.249 57 I HN 0.632 nan 8.210 nan 0.000 0.429 58 S N 2.975 118.530 115.700 -0.242 0.000 2.564 58 S HA 0.837 5.307 4.470 0.000 0.000 0.274 58 S C -0.280 174.220 174.600 -0.168 0.000 1.124 58 S CA -0.408 57.706 58.200 -0.143 0.000 0.869 58 S CB 2.129 65.278 63.200 -0.085 0.000 1.105 58 S HN 0.750 nan 8.310 nan 0.000 0.472 59 G N 0.664 109.401 108.800 -0.105 0.000 2.930 59 G HA2 0.657 4.617 3.960 0.000 0.000 0.209 59 G HA3 0.657 4.617 3.960 0.000 0.000 0.209 59 G C -2.476 172.391 174.900 -0.056 0.000 2.018 59 G CA -0.829 44.220 45.100 -0.086 0.000 0.751 59 G HN 0.639 nan 8.290 nan 0.000 0.770 60 P HA 0.394 nan 4.420 nan 0.000 0.274 60 P C 0.554 177.832 177.300 -0.037 0.000 1.256 60 P CA 0.969 64.048 63.100 -0.035 0.000 0.795 60 P CB 0.507 32.194 31.700 -0.023 0.000 1.038 61 G N -0.765 108.014 108.800 -0.034 0.000 2.160 61 G HA2 -0.254 3.706 3.960 0.000 0.000 0.251 61 G HA3 -0.254 3.706 3.960 0.000 0.000 0.251 61 G C 0.312 175.190 174.900 -0.038 0.000 1.008 61 G CA -0.056 45.026 45.100 -0.030 0.000 0.724 61 G HN 0.853 nan 8.290 nan 0.000 0.514 62 c N 0.955 119.518 118.600 -0.060 0.000 2.585 62 c HA 0.664 5.234 4.570 0.000 0.000 0.406 62 c C 0.567 174.619 174.090 -0.064 0.000 1.312 62 c CA -0.552 55.730 56.329 -0.078 0.000 1.924 62 c CB -0.138 42.287 42.510 -0.142 0.000 2.578 62 c HN 0.419 nan 8.230 nan 0.000 0.580 63 K N 6.821 127.200 120.400 -0.034 0.000 2.502 63 K HA 0.618 4.938 4.320 0.000 0.000 0.254 63 K C -1.228 175.374 176.600 0.004 0.000 0.947 63 K CA -0.283 55.992 56.287 -0.021 0.000 0.834 63 K CB 1.627 34.123 32.500 -0.007 0.000 1.112 63 K HN 0.661 nan 8.250 nan 0.000 0.427 64 I N 1.209 121.773 120.570 -0.010 0.000 2.465 64 I HA 0.234 4.404 4.170 0.000 0.000 0.291 64 I C -0.481 175.633 176.117 -0.004 0.000 1.014 64 I CA -0.716 60.594 61.300 0.016 0.000 1.093 64 I CB 2.177 40.195 38.000 0.029 0.000 1.267 64 I HN 0.447 nan 8.210 nan 0.000 0.431 65 S N 3.852 119.553 115.700 0.003 0.000 2.647 65 S HA 0.419 4.889 4.470 0.000 0.000 0.300 65 S C -0.000 174.590 174.600 -0.016 0.000 1.129 65 S CA -0.061 58.134 58.200 -0.008 0.000 1.029 65 S CB 0.811 64.011 63.200 -0.001 0.000 1.007 65 S HN 0.940 nan 8.310 nan 0.000 0.484 66 T N 1.428 115.964 114.554 -0.030 0.000 3.506 66 T HA -0.166 4.184 4.350 0.000 0.000 0.407 66 T C 0.120 174.806 174.700 -0.024 0.000 0.766 66 T CA 0.694 62.775 62.100 -0.033 0.000 2.070 66 T CB -3.003 65.845 68.868 -0.033 0.000 1.712 66 T HN 0.632 nan 8.240 nan 0.000 0.692 67 c N 1.870 120.459 118.600 -0.017 0.000 3.044 67 c HA 0.866 5.436 4.570 0.000 0.000 0.315 67 c C 0.372 174.458 174.090 -0.007 0.000 1.320 67 c CA -1.245 55.074 56.329 -0.017 0.000 1.582 67 c CB 1.889 44.389 42.510 -0.017 0.000 2.039 67 c HN 0.861 nan 8.230 nan 0.000 0.466 68 I N 2.856 123.416 120.570 -0.017 0.000 2.439 68 I HA 0.400 4.570 4.170 0.000 0.000 0.285 68 I C -1.021 175.087 176.117 -0.015 0.000 1.021 68 I CA -0.155 61.144 61.300 -0.003 0.000 1.091 68 I CB 1.000 38.994 38.000 -0.010 0.000 1.242 68 I HN 0.384 nan 8.210 nan 0.000 0.439 69 I N 5.038 125.623 120.570 0.025 0.000 2.378 69 I HA 0.502 4.673 4.170 0.000 0.000 0.291 69 I C -0.046 176.100 176.117 0.047 0.000 0.992 69 I CA -0.358 60.955 61.300 0.022 0.000 1.154 69 I CB 1.479 39.553 38.000 0.123 0.000 1.315 69 I HN 0.448 nan 8.210 nan 0.000 0.448 70 T N 2.695 117.261 114.554 0.019 0.000 2.916 70 T HA 0.519 4.869 4.350 0.000 0.000 0.298 70 T C 0.652 175.368 174.700 0.027 0.000 1.031 70 T CA -0.255 61.861 62.100 0.026 0.000 0.993 70 T CB 1.886 70.760 68.868 0.009 0.000 1.045 70 T HN 1.012 nan 8.240 nan 0.000 0.454 71 G N 1.279 110.101 108.800 0.036 0.000 2.361 71 G HA2 -0.010 3.950 3.960 0.000 0.000 0.294 71 G HA3 -0.010 3.950 3.960 0.000 0.000 0.294 71 G C 1.232 176.163 174.900 0.052 0.000 1.004 71 G CA 0.877 45.998 45.100 0.036 0.000 0.870 71 G HN 2.045 nan 8.290 nan 0.000 0.510 72 G N -3.062 105.790 108.800 0.087 0.000 2.179 72 G HA2 0.023 3.983 3.960 0.000 0.000 0.260 72 G HA3 0.023 3.983 3.960 0.000 0.000 0.260 72 G C 0.725 175.669 174.900 0.072 0.000 0.977 72 G CA 1.111 46.294 45.100 0.139 0.000 0.641 72 G HN 2.157 nan 8.290 nan 0.000 0.533 73 V N 2.464 122.368 119.914 -0.016 0.000 2.448 73 V HA 0.762 4.882 4.120 0.000 0.000 0.295 73 V C -2.138 173.848 176.094 -0.179 0.000 1.025 73 V CA -1.993 60.238 62.300 -0.116 0.000 0.859 73 V CB 2.184 33.968 31.823 -0.066 0.000 0.988 73 V HN 0.133 nan 8.190 nan 0.000 0.431 74 P HA 0.305 nan 4.420 nan 0.000 0.275 74 P C -0.537 176.665 177.300 -0.164 0.000 1.227 74 P CA -0.138 62.788 63.100 -0.290 0.000 0.781 74 P CB 1.457 32.875 31.700 -0.470 0.000 0.906 75 A N 5.217 127.973 122.820 -0.106 0.000 2.401 75 A HA 0.435 4.755 4.320 0.000 0.000 0.259 75 A C -2.001 175.542 177.584 -0.068 0.000 1.103 75 A CA -1.370 50.624 52.037 -0.071 0.000 0.789 75 A CB -1.214 17.758 19.000 -0.047 0.000 1.035 75 A HN 0.403 nan 8.150 nan 0.000 0.491 76 P HA 0.207 nan 4.420 nan 0.000 0.265 76 P C -0.534 176.744 177.300 -0.038 0.000 1.222 76 P CA 0.655 63.727 63.100 -0.047 0.000 0.767 76 P CB 0.711 32.388 31.700 -0.037 0.000 0.801 77 S N 2.403 118.081 115.700 -0.036 0.000 2.603 77 S HA 0.527 4.997 4.470 0.000 0.000 0.274 77 S C 0.873 175.458 174.600 -0.024 0.000 1.168 77 S CA -0.198 57.984 58.200 -0.029 0.000 0.963 77 S CB 0.958 64.139 63.200 -0.030 0.000 1.078 77 S HN 0.285 nan 8.310 nan 0.000 0.477 78 A N 3.609 126.418 122.820 -0.019 0.000 2.125 78 A HA 0.262 4.582 4.320 0.000 0.000 0.219 78 A C 1.886 179.461 177.584 -0.014 0.000 1.156 78 A CA 1.683 53.710 52.037 -0.015 0.000 0.671 78 A CB -0.634 18.359 19.000 -0.013 0.000 0.794 78 A HN 1.336 nan 8.150 nan 0.000 0.459 79 A N -1.817 120.993 122.820 -0.016 0.000 2.220 79 A HA 0.225 4.545 4.320 0.000 0.000 0.211 79 A C 1.115 178.689 177.584 -0.017 0.000 1.176 79 A CA 0.536 52.564 52.037 -0.016 0.000 0.834 79 A CB -0.773 18.216 19.000 -0.017 0.000 0.868 79 A HN 0.671 nan 8.150 nan 0.000 0.488 80 c N 1.827 120.415 118.600 -0.020 0.000 2.464 80 c HA 0.618 5.188 4.570 0.000 0.000 0.370 80 c C -0.291 173.791 174.090 -0.014 0.000 1.267 80 c CA -0.620 55.697 56.329 -0.021 0.000 1.781 80 c CB -1.256 41.234 42.510 -0.034 0.000 2.431 80 c HN 0.340 nan 8.230 nan 0.000 0.556 81 K N 5.909 126.306 120.400 -0.004 0.000 2.274 81 K HA 0.756 5.076 4.320 0.000 0.000 0.262 81 K C -0.673 175.939 176.600 0.021 0.000 0.961 81 K CA -0.015 56.275 56.287 0.005 0.000 0.833 81 K CB 1.169 33.672 32.500 0.005 0.000 1.102 81 K HN 0.684 nan 8.250 nan 0.000 0.436 82 I N 0.601 121.191 120.570 0.034 0.000 2.689 82 I HA 0.484 4.654 4.170 0.000 0.000 0.299 82 I C -0.670 175.485 176.117 0.064 0.000 1.059 82 I CA -0.905 60.439 61.300 0.074 0.000 1.055 82 I CB 2.352 40.426 38.000 0.123 0.000 1.243 82 I HN 0.469 nan 8.210 nan 0.000 0.425 83 S N 3.336 119.074 115.700 0.062 0.000 2.614 83 S HA 0.605 5.075 4.470 0.000 0.000 0.275 83 S C 0.046 174.661 174.600 0.024 0.000 1.161 83 S CA 0.112 58.334 58.200 0.038 0.000 0.969 83 S CB 1.428 64.639 63.200 0.020 0.000 1.059 83 S HN 1.270 nan 8.310 nan 0.000 0.482 84 G N 3.261 112.076 108.800 0.024 0.000 2.386 84 G HA2 -0.192 3.768 3.960 0.000 0.000 0.295 84 G HA3 -0.192 3.768 3.960 0.000 0.000 0.295 84 G C 0.198 175.079 174.900 -0.032 0.000 0.979 84 G CA 0.260 45.361 45.100 0.001 0.000 1.193 84 G HN 1.091 nan 8.290 nan 0.000 0.508 85 c N 0.012 118.597 118.600 -0.025 0.000 2.802 85 c HA 0.933 5.503 4.570 0.000 0.000 0.307 85 c C 0.351 174.333 174.090 -0.181 0.000 1.222 85 c CA -0.136 56.083 56.329 -0.184 0.000 1.580 85 c CB 1.900 44.223 42.510 -0.312 0.000 2.119 85 c HN 1.048 nan 8.230 nan 0.000 0.479 86 T N -0.320 114.025 114.554 -0.348 0.000 2.812 86 T HA 0.764 5.114 4.350 0.000 0.000 0.282 86 T C -1.006 173.481 174.700 -0.355 0.000 0.990 86 T CA -0.271 61.725 62.100 -0.174 0.000 0.960 86 T CB 0.637 69.458 68.868 -0.079 0.000 0.948 86 T HN 0.357 nan 8.240 nan 0.000 0.438 87 F N 1.305 121.268 119.950 0.022 0.000 2.492 87 F HA 0.823 5.350 4.527 0.000 0.000 0.327 87 F C 0.785 176.601 175.800 0.027 0.000 1.079 87 F CA -0.709 57.309 58.000 0.031 0.000 0.967 87 F CB 2.359 41.376 39.000 0.028 0.000 1.169 87 F HN 0.772 nan 8.300 nan 0.000 0.472 88 S N 0.642 116.467 115.700 0.207 0.000 2.588 88 S HA 0.816 5.286 4.470 0.000 0.000 0.269 88 S C -1.245 173.423 174.600 0.113 0.000 1.157 88 S CA -0.622 57.653 58.200 0.124 0.000 0.824 88 S CB 1.178 64.421 63.200 0.072 0.000 1.126 88 S HN 0.935 nan 8.310 nan 0.000 0.464 89 A N 2.443 125.309 122.820 0.077 0.000 2.371 89 A HA 0.645 4.965 4.320 0.000 0.000 0.257 89 A C 0.097 177.707 177.584 0.044 0.000 1.089 89 A CA -0.197 51.876 52.037 0.060 0.000 0.794 89 A CB -0.022 19.003 19.000 0.041 0.000 1.029 89 A HN 0.812 nan 8.150 nan 0.000 0.488 90 N N 0.000 118.721 118.700 0.035 0.000 1.763 90 N HA 0.000 4.740 4.740 0.000 0.000 0.220 90 N CA 0.000 53.060 53.050 0.017 0.000 0.885 90 N CB 0.000 38.491 38.487 0.007 0.000 1.341 90 N HN 0.000 nan 8.380 nan 0.000 0.667