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 1mo1_1_C DATA FIRST_RESID 1 DATA SEQUENCE MVQQKVEVRL KTGLQARPAA LFVQEANRFT SDVFLEKDGK KVNAKSIXGL DATA SEQUENCE XSLAVSTGTE VTLIAQGEDE QEALEKLAAY VQEEVLQ 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 0.001 0.000 1.302 2 V N 1.970 121.884 119.914 0.000 0.000 3.049 2 V HA 0.924 5.043 4.120 -0.001 0.000 0.309 2 V C -1.353 174.742 176.094 0.000 0.000 1.148 2 V CA -0.529 61.771 62.300 0.000 0.000 0.990 2 V CB 1.958 33.782 31.823 0.000 0.000 1.039 2 V HN 1.047 nan 8.190 nan 0.000 0.430 3 Q N 1.520 121.320 119.800 0.000 0.000 2.511 3 Q HA 0.758 5.097 4.340 -0.001 0.000 0.289 3 Q C -1.577 174.423 176.000 0.000 0.000 1.021 3 Q CA -0.867 54.936 55.803 0.000 0.000 0.785 3 Q CB 2.836 31.574 28.738 0.000 0.000 1.472 3 Q HN 0.891 nan 8.270 nan 0.000 0.411 4 Q N 0.842 120.642 119.800 0.000 0.000 2.295 4 Q HA 0.344 4.684 4.340 -0.001 0.000 0.268 4 Q C -1.663 174.337 176.000 0.000 0.000 1.010 4 Q CA -0.615 55.188 55.803 0.000 0.000 0.856 4 Q CB 2.374 31.112 28.738 0.000 0.000 1.349 4 Q HN 0.609 nan 8.270 nan 0.000 0.412 5 K N 2.081 122.481 120.400 -0.000 0.000 2.322 5 K HA 0.388 4.708 4.320 -0.001 0.000 0.283 5 K C -0.316 176.284 176.600 -0.000 0.000 1.042 5 K CA -0.219 56.068 56.287 -0.000 0.000 0.958 5 K CB 1.001 33.501 32.500 -0.000 0.000 0.984 5 K HN 0.459 nan 8.250 nan 0.000 0.473 6 V N -0.600 119.313 119.914 -0.000 0.000 3.040 6 V HA 0.421 4.540 4.120 -0.001 0.000 0.312 6 V C -0.717 175.377 176.094 -0.000 0.000 1.115 6 V CA -1.096 61.204 62.300 -0.000 0.000 0.998 6 V CB 1.907 33.730 31.823 -0.000 0.000 1.042 6 V HN 0.802 nan 8.190 nan 0.000 0.433 7 E N 1.623 121.823 120.200 -0.001 0.000 2.174 7 E HA 0.500 4.849 4.350 -0.001 0.000 0.282 7 E C -0.985 175.614 176.600 -0.001 0.000 0.992 7 E CA -0.713 55.686 56.400 -0.001 0.000 0.803 7 E CB 1.872 31.571 29.700 -0.001 0.000 1.090 7 E HN 0.721 nan 8.360 nan 0.000 0.396 8 V N 6.670 126.583 119.914 -0.001 0.000 2.421 8 V HA 0.041 4.161 4.120 -0.001 0.000 0.271 8 V C 1.097 177.191 176.094 -0.001 0.000 1.031 8 V CA 0.060 62.359 62.300 -0.001 0.000 1.032 8 V CB 0.480 32.302 31.823 -0.001 0.000 1.009 8 V HN 0.641 nan 8.190 nan 0.000 0.477 9 R N 3.324 123.824 120.500 -0.001 0.000 2.334 9 R HA 0.349 4.689 4.340 -0.001 0.000 0.212 9 R C 0.269 176.568 176.300 -0.001 0.000 0.897 9 R CA -0.056 56.043 56.100 -0.001 0.000 1.056 9 R CB -0.076 30.224 30.300 -0.001 0.000 1.046 9 R HN 0.536 nan 8.270 nan 0.000 0.513 10 L N 1.407 122.630 121.223 -0.001 0.000 2.464 10 L HA 0.154 4.493 4.340 -0.001 0.000 0.264 10 L C 0.961 177.830 176.870 -0.002 0.000 1.199 10 L CA -0.123 54.716 54.840 -0.001 0.000 0.818 10 L CB 0.317 42.375 42.059 -0.001 0.000 1.102 10 L HN -0.149 nan 8.230 nan 0.000 0.473 11 K N 1.105 121.504 120.400 -0.002 0.000 2.350 11 K HA 0.178 4.497 4.320 -0.001 0.000 0.279 11 K C -0.344 176.254 176.600 -0.003 0.000 1.027 11 K CA -0.280 56.005 56.287 -0.003 0.000 0.969 11 K CB 0.678 33.177 32.500 -0.003 0.000 0.954 11 K HN 0.762 nan 8.250 nan 0.000 0.474 12 T N 0.253 114.805 114.554 -0.004 0.000 2.942 12 T HA 0.817 5.167 4.350 -0.001 0.000 0.289 12 T C 0.119 174.815 174.700 -0.007 0.000 1.044 12 T CA -0.787 61.310 62.100 -0.004 0.000 1.023 12 T CB 1.979 70.844 68.868 -0.004 0.000 1.123 12 T HN 0.643 nan 8.240 nan 0.000 0.512 13 G N 0.132 108.928 108.800 -0.007 0.000 2.663 13 G HA2 0.553 4.513 3.960 -0.001 0.000 0.299 13 G HA3 0.553 4.513 3.960 -0.001 0.000 0.299 13 G C -1.222 173.672 174.900 -0.011 0.000 1.372 13 G CA -1.275 43.818 45.100 -0.012 0.000 0.781 13 G HN 0.917 nan 8.290 nan 0.000 0.491 14 L N 1.059 122.272 121.223 -0.017 0.000 2.514 14 L HA 0.111 4.450 4.340 -0.001 0.000 0.280 14 L C 1.110 177.982 176.870 0.003 0.000 1.223 14 L CA 0.033 54.868 54.840 -0.009 0.000 0.864 14 L CB 0.427 42.474 42.059 -0.021 0.000 1.118 14 L HN 0.490 nan 8.230 nan 0.000 0.494 15 Q N 1.225 121.033 119.800 0.014 0.000 2.443 15 Q HA 0.104 4.444 4.340 -0.001 0.000 0.232 15 Q C 1.039 177.056 176.000 0.029 0.000 1.026 15 Q CA 0.132 55.947 55.803 0.019 0.000 0.924 15 Q CB 0.951 29.702 28.738 0.021 0.000 1.256 15 Q HN 0.832 nan 8.270 nan 0.000 0.519 16 A N 1.687 124.523 122.820 0.026 0.000 1.908 16 A HA -0.245 4.074 4.320 -0.001 0.000 0.218 16 A C 1.988 179.601 177.584 0.047 0.000 1.181 16 A CA 1.862 53.917 52.037 0.030 0.000 0.627 16 A CB -0.301 18.712 19.000 0.022 0.000 0.818 16 A HN 0.676 nan 8.150 nan 0.000 0.445 17 R N 0.277 120.808 120.500 0.052 0.000 2.066 17 R HA -0.046 4.294 4.340 -0.001 0.000 0.232 17 R C -0.848 175.520 176.300 0.113 0.000 1.131 17 R CA 1.962 58.103 56.100 0.068 0.000 0.955 17 R CB -1.337 28.997 30.300 0.058 0.000 0.851 17 R HN 0.455 nan 8.270 nan 0.000 0.432 18 P HA -0.027 nan 4.420 nan 0.000 0.221 18 P C 0.673 178.140 177.300 0.279 0.000 1.150 18 P CA 1.600 64.843 63.100 0.238 0.000 0.800 18 P CB -0.063 31.733 31.700 0.160 0.000 0.787 19 A N 0.823 123.734 122.820 0.153 0.000 1.898 19 A HA 0.012 4.331 4.320 -0.001 0.000 0.216 19 A C 2.489 180.151 177.584 0.130 0.000 1.181 19 A CA 1.935 54.039 52.037 0.111 0.000 0.620 19 A CB -1.492 17.527 19.000 0.031 0.000 0.819 19 A HN 0.208 nan 8.150 nan 0.000 0.442 20 A N -0.276 122.601 122.820 0.095 0.000 1.933 20 A HA -0.011 4.308 4.320 -0.001 0.000 0.218 20 A C 2.127 179.743 177.584 0.053 0.000 1.175 20 A CA 1.454 53.531 52.037 0.066 0.000 0.628 20 A CB -0.553 18.474 19.000 0.044 0.000 0.814 20 A HN 0.469 nan 8.150 nan 0.000 0.444 21 L N -2.154 119.109 121.223 0.067 0.000 2.156 21 L HA -0.080 4.260 4.340 -0.001 0.000 0.208 21 L C 2.417 179.132 176.870 -0.257 0.000 1.095 21 L CA 1.062 55.883 54.840 -0.032 0.000 0.770 21 L CB -0.492 41.612 42.059 0.075 0.000 0.914 21 L HN 0.500 nan 8.230 nan 0.000 0.439 22 F N 0.628 120.376 119.950 -0.338 0.000 2.102 22 F HA -0.195 4.332 4.527 -0.000 0.000 0.298 22 F C 2.231 177.887 175.800 -0.240 0.000 1.105 22 F CA 1.557 59.283 58.000 -0.456 0.000 1.239 22 F CB -0.291 38.675 39.000 -0.056 0.000 0.991 22 F HN -0.256 nan 8.300 nan 0.000 0.474 23 V N 0.582 120.621 119.914 0.209 0.000 2.407 23 V HA -0.311 3.809 4.120 -0.001 0.000 0.248 23 V C 2.343 178.416 176.094 -0.035 0.000 1.055 23 V CA 2.149 64.524 62.300 0.124 0.000 1.049 23 V CB -0.889 31.001 31.823 0.111 0.000 0.662 23 V HN 0.409 nan 8.190 nan 0.000 0.455 24 Q N -0.345 119.410 119.800 -0.075 0.000 2.061 24 Q HA -0.290 4.049 4.340 -0.001 0.000 0.204 24 Q C 2.374 178.280 176.000 -0.157 0.000 0.984 24 Q CA 2.007 57.749 55.803 -0.102 0.000 0.846 24 Q CB -0.192 28.489 28.738 -0.093 0.000 0.902 24 Q HN 0.606 nan 8.270 nan 0.000 0.421 25 E N 0.660 120.710 120.200 -0.250 0.000 2.072 25 E HA -0.135 4.215 4.350 -0.001 0.000 0.191 25 E C 1.722 178.239 176.600 -0.139 0.000 0.985 25 E CA 1.388 57.639 56.400 -0.249 0.000 0.801 25 E CB -0.243 29.216 29.700 -0.401 0.000 0.750 25 E HN 0.334 nan 8.360 nan 0.000 0.452 26 A N 0.605 123.304 122.820 -0.202 0.000 1.972 26 A HA -0.158 4.162 4.320 -0.001 0.000 0.219 26 A C 1.867 179.481 177.584 0.051 0.000 1.169 26 A CA 1.517 53.535 52.037 -0.032 0.000 0.635 26 A CB -0.628 18.319 19.000 -0.088 0.000 0.810 26 A HN 0.241 nan 8.150 nan 0.000 0.446 27 N N -0.007 118.667 118.700 -0.043 0.000 2.453 27 N HA -0.087 4.652 4.740 -0.001 0.000 0.183 27 N C 1.484 176.919 175.510 -0.125 0.000 1.041 27 N CA 0.734 53.749 53.050 -0.057 0.000 0.900 27 N CB -0.357 38.092 38.487 -0.064 0.000 0.961 27 N HN 0.544 nan 8.380 nan 0.000 0.443 28 R N -0.751 119.597 120.500 -0.254 0.000 2.280 28 R HA 0.067 4.406 4.340 -0.001 0.000 0.207 28 R C -0.212 175.684 176.300 -0.674 0.000 1.043 28 R CA 0.468 56.265 56.100 -0.504 0.000 1.006 28 R CB 0.027 29.877 30.300 -0.749 0.000 0.885 28 R HN 0.081 nan 8.270 nan 0.000 0.467 29 F N -1.341 118.564 119.950 -0.074 0.000 2.538 29 F HA 0.164 4.691 4.527 -0.000 0.000 0.325 29 F C 1.655 177.428 175.800 -0.047 0.000 1.066 29 F CA -0.982 56.983 58.000 -0.058 0.000 0.946 29 F CB 1.559 40.519 39.000 -0.066 0.000 1.199 29 F HN -0.167 nan 8.300 nan 0.000 0.473 30 T N -2.965 111.683 114.554 0.157 0.000 3.043 30 T HA 0.022 4.372 4.350 -0.001 0.000 0.263 30 T C 0.844 175.591 174.700 0.078 0.000 1.094 30 T CA 0.221 62.369 62.100 0.081 0.000 1.127 30 T CB -0.282 68.620 68.868 0.058 0.000 0.905 30 T HN 0.329 nan 8.240 nan 0.000 0.490 31 S N 2.267 118.026 115.700 0.098 0.000 2.568 31 S HA 0.177 4.647 4.470 -0.001 0.000 0.282 31 S C -0.005 174.607 174.600 0.020 0.000 1.338 31 S CA -0.397 57.835 58.200 0.053 0.000 1.045 31 S CB 0.231 63.441 63.200 0.017 0.000 0.873 31 S HN 0.425 nan 8.310 nan 0.000 0.516 32 D N 1.154 121.563 120.400 0.015 0.000 2.304 32 D HA 0.471 5.111 4.640 -0.001 0.000 0.247 32 D C -0.471 175.724 176.300 -0.175 0.000 1.089 32 D CA -0.043 53.903 54.000 -0.090 0.000 0.910 32 D CB 1.163 41.977 40.800 0.023 0.000 1.199 32 D HN 0.141 nan 8.370 nan 0.000 0.426 33 V N 2.207 121.843 119.914 -0.463 0.000 2.841 33 V HA 0.544 4.664 4.120 -0.001 0.000 0.310 33 V C -0.759 174.908 176.094 -0.712 0.000 1.090 33 V CA -0.764 61.341 62.300 -0.326 0.000 0.930 33 V CB 1.515 33.315 31.823 -0.039 0.000 1.014 33 V HN 0.358 nan 8.190 nan 0.000 0.425 34 F N 3.385 123.378 119.950 0.072 0.000 2.629 34 F HA 0.809 5.336 4.527 -0.000 0.000 0.316 34 F C -0.659 175.153 175.800 0.020 0.000 1.081 34 F CA -0.950 57.071 58.000 0.035 0.000 0.954 34 F CB 1.836 40.848 39.000 0.019 0.000 1.337 34 F HN 0.249 nan 8.300 nan 0.000 0.474 35 L N 1.372 122.694 121.223 0.165 0.000 2.386 35 L HA 0.596 4.936 4.340 -0.001 0.000 0.271 35 L C -1.018 175.896 176.870 0.074 0.000 0.993 35 L CA -0.500 54.381 54.840 0.069 0.000 0.819 35 L CB 2.009 44.041 42.059 -0.044 0.000 1.294 35 L HN 0.741 nan 8.230 nan 0.000 0.414 36 E N 3.424 123.654 120.200 0.050 0.000 2.314 36 E HA 0.554 4.903 4.350 -0.001 0.000 0.272 36 E C -1.698 174.911 176.600 0.015 0.000 0.884 36 E CA -0.775 55.643 56.400 0.031 0.000 0.753 36 E CB 1.820 31.534 29.700 0.024 0.000 1.213 36 E HN 0.494 nan 8.360 nan 0.000 0.432 37 K N 3.356 123.760 120.400 0.007 0.000 2.553 37 K HA 0.204 4.524 4.320 -0.001 0.000 0.250 37 K C -1.347 175.253 176.600 -0.000 0.000 0.953 37 K CA -0.472 55.817 56.287 0.003 0.000 0.800 37 K CB 1.046 33.546 32.500 -0.001 0.000 1.243 37 K HN 0.584 nan 8.250 nan 0.000 0.435 38 D N 3.236 123.635 120.400 -0.001 0.000 2.686 38 D HA -0.195 4.445 4.640 -0.001 0.000 0.235 38 D C 0.675 176.972 176.300 -0.004 0.000 1.160 38 D CA 2.088 56.086 54.000 -0.003 0.000 0.645 38 D CB -1.129 39.669 40.800 -0.003 0.000 1.039 38 D HN 1.088 nan 8.370 nan 0.000 0.423 39 G N -0.740 108.056 108.800 -0.006 0.000 2.179 39 G HA2 -0.378 3.581 3.960 -0.001 0.000 0.260 39 G HA3 -0.378 3.581 3.960 -0.001 0.000 0.260 39 G C 0.343 175.238 174.900 -0.008 0.000 0.977 39 G CA 0.744 45.839 45.100 -0.009 0.000 0.641 39 G HN 0.607 nan 8.290 nan 0.000 0.533 40 K N 0.790 121.188 120.400 -0.004 0.000 2.293 40 K HA 0.634 4.953 4.320 -0.001 0.000 0.267 40 K C -0.178 176.427 176.600 0.008 0.000 1.010 40 K CA -0.789 55.498 56.287 0.000 0.000 0.875 40 K CB 0.844 33.345 32.500 0.002 0.000 1.106 40 K HN 0.178 nan 8.250 nan 0.000 0.450 41 K N 4.156 124.563 120.400 0.011 0.000 2.244 41 K HA 0.483 4.803 4.320 -0.001 0.000 0.260 41 K C -1.030 175.617 176.600 0.077 0.000 0.951 41 K CA -0.906 55.402 56.287 0.036 0.000 0.826 41 K CB 1.243 33.736 32.500 -0.012 0.000 1.108 41 K HN 0.492 nan 8.250 nan 0.000 0.433 42 V N 0.776 120.761 119.914 0.118 0.000 2.864 42 V HA 0.466 4.586 4.120 -0.001 0.000 0.314 42 V C -0.600 175.613 176.094 0.198 0.000 1.073 42 V CA -1.203 61.169 62.300 0.119 0.000 0.956 42 V CB 1.655 33.500 31.823 0.036 0.000 1.023 42 V HN 0.833 nan 8.190 nan 0.000 0.435 43 N N 2.679 121.468 118.700 0.148 0.000 2.431 43 N HA 0.326 5.066 4.740 -0.001 0.000 0.265 43 N C 0.828 176.282 175.510 -0.094 0.000 1.184 43 N CA 0.478 53.529 53.050 0.002 0.000 0.943 43 N CB 1.506 40.001 38.487 0.013 0.000 1.080 43 N HN 1.042 nan 8.380 nan 0.000 0.477 44 A N 4.217 126.931 122.820 -0.177 0.000 2.235 44 A HA 0.028 4.348 4.320 -0.001 0.000 0.208 44 A C 1.497 179.089 177.584 0.014 0.000 1.172 44 A CA 0.674 52.636 52.037 -0.124 0.000 0.786 44 A CB -0.082 18.869 19.000 -0.083 0.000 0.804 44 A HN 0.735 nan 8.150 nan 0.000 0.479 45 K N -0.088 120.284 120.400 -0.046 0.000 2.387 45 K HA 0.117 4.437 4.320 -0.001 0.000 0.198 45 K C 0.173 176.772 176.600 -0.002 0.000 1.022 45 K CA 0.098 56.389 56.287 0.008 0.000 1.128 45 K CB 0.283 32.760 32.500 -0.039 0.000 0.853 45 K HN 0.294 nan 8.250 nan 0.000 0.523 46 S N 1.119 116.808 115.700 -0.019 0.000 2.456 46 S HA 0.393 4.862 4.470 -0.001 0.000 0.316 46 S C 0.201 174.793 174.600 -0.013 0.000 1.089 46 S CA -0.819 57.374 58.200 -0.011 0.000 1.101 46 S CB 0.495 63.689 63.200 -0.010 0.000 0.995 46 S HN 0.079 nan 8.310 nan 0.000 0.468 53 L N 4.150 125.361 121.223 -0.020 0.000 2.455 53 L HA 0.717 5.056 4.340 -0.001 0.000 0.272 53 L C 0.571 177.431 176.870 -0.016 0.000 1.174 53 L CA 0.560 55.390 54.840 -0.018 0.000 0.869 53 L CB 0.636 42.679 42.059 -0.027 0.000 1.130 53 L HN 0.467 nan 8.230 nan 0.000 0.474 54 A N 6.356 129.170 122.820 -0.011 0.000 2.475 54 A HA 0.520 4.840 4.320 -0.001 0.000 0.293 54 A C -0.384 177.194 177.584 -0.010 0.000 1.252 54 A CA 0.202 52.234 52.037 -0.009 0.000 0.920 54 A CB -0.704 18.292 19.000 -0.006 0.000 1.125 54 A HN 0.968 nan 8.150 nan 0.000 0.528 55 V N 0.130 120.037 119.914 -0.012 0.000 3.007 55 V HA 0.910 5.030 4.120 -0.001 0.000 0.311 55 V C -0.269 175.819 176.094 -0.010 0.000 1.120 55 V CA -0.554 61.739 62.300 -0.012 0.000 0.980 55 V CB 1.933 33.745 31.823 -0.018 0.000 1.033 55 V HN 0.593 nan 8.190 nan 0.000 0.429 56 S N 1.052 116.746 115.700 -0.008 0.000 2.526 56 S HA 0.639 5.109 4.470 -0.001 0.000 0.293 56 S C -0.114 174.481 174.600 -0.008 0.000 1.092 56 S CA -0.539 57.657 58.200 -0.007 0.000 0.980 56 S CB 1.903 65.099 63.200 -0.006 0.000 1.048 56 S HN 1.021 nan 8.310 nan 0.000 0.483 57 T N 2.124 116.672 114.554 -0.009 0.000 2.934 57 T HA 0.400 4.750 4.350 -0.001 0.000 0.306 57 T C 1.419 176.114 174.700 -0.009 0.000 1.042 57 T CA 1.258 63.352 62.100 -0.011 0.000 1.145 57 T CB 0.205 69.066 68.868 -0.012 0.000 0.982 57 T HN 1.168 nan 8.240 nan 0.000 0.544 58 G N 2.341 111.135 108.800 -0.010 0.000 2.213 58 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.236 58 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.236 58 G C 0.450 175.347 174.900 -0.005 0.000 0.991 58 G CA 0.204 45.300 45.100 -0.007 0.000 0.629 58 G HN 0.944 nan 8.290 nan 0.000 0.517 59 T N 1.008 115.559 114.554 -0.005 0.000 2.816 59 T HA 0.526 4.876 4.350 -0.001 0.000 0.282 59 T C -0.074 174.625 174.700 -0.001 0.000 0.993 59 T CA -0.156 61.943 62.100 -0.003 0.000 0.994 59 T CB 0.782 69.647 68.868 -0.004 0.000 1.025 59 T HN 0.175 nan 8.240 nan 0.000 0.529 60 E N 1.194 121.395 120.200 0.001 0.000 2.231 60 E HA 0.521 4.871 4.350 -0.001 0.000 0.277 60 E C -0.364 176.240 176.600 0.006 0.000 0.999 60 E CA -0.512 55.891 56.400 0.005 0.000 0.827 60 E CB 1.720 31.423 29.700 0.006 0.000 1.101 60 E HN 0.526 nan 8.360 nan 0.000 0.393 61 V N -0.966 118.955 119.914 0.011 0.000 3.130 61 V HA 0.665 4.785 4.120 -0.001 0.000 0.310 61 V C -0.253 175.855 176.094 0.024 0.000 1.158 61 V CA -0.851 61.457 62.300 0.013 0.000 1.029 61 V CB 2.081 33.908 31.823 0.007 0.000 1.057 61 V HN 0.501 nan 8.190 nan 0.000 0.436 62 T N 3.798 118.369 114.554 0.028 0.000 2.758 62 T HA 0.621 4.971 4.350 -0.001 0.000 0.285 62 T C -0.609 174.128 174.700 0.061 0.000 0.981 62 T CA -0.073 62.050 62.100 0.039 0.000 0.965 62 T CB 0.986 69.872 68.868 0.030 0.000 0.927 62 T HN 0.830 nan 8.240 nan 0.000 0.448 63 L N 5.479 126.747 121.223 0.075 0.000 2.312 63 L HA 0.663 5.003 4.340 -0.001 0.000 0.281 63 L C -1.029 175.906 176.870 0.108 0.000 1.070 63 L CA -0.220 54.686 54.840 0.110 0.000 0.805 63 L CB 0.337 42.472 42.059 0.126 0.000 1.174 63 L HN 0.601 nan 8.230 nan 0.000 0.434 64 I N 4.883 125.545 120.570 0.154 0.000 2.533 64 I HA 0.717 4.887 4.170 -0.001 0.000 0.290 64 I C -0.591 175.643 176.117 0.195 0.000 1.056 64 I CA -0.648 60.755 61.300 0.171 0.000 1.057 64 I CB 1.932 40.066 38.000 0.224 0.000 1.240 64 I HN 0.761 nan 8.210 nan 0.000 0.423 65 A N 6.263 129.157 122.820 0.124 0.000 2.393 65 A HA 0.811 5.130 4.320 -0.001 0.000 0.306 65 A C -1.144 176.495 177.584 0.091 0.000 1.050 65 A CA -0.541 51.545 52.037 0.082 0.000 0.724 65 A CB 1.620 20.606 19.000 -0.024 0.000 1.248 65 A HN 0.693 nan 8.150 nan 0.000 0.424 66 Q N 1.854 121.724 119.800 0.116 0.000 2.263 66 Q HA 0.702 5.042 4.340 -0.001 0.000 0.266 66 Q C -0.272 175.776 176.000 0.080 0.000 1.002 66 Q CA -0.546 55.318 55.803 0.101 0.000 0.790 66 Q CB 2.052 30.875 28.738 0.140 0.000 1.272 66 Q HN 1.934 nan 8.270 nan 0.000 0.435 67 G N 1.148 109.979 108.800 0.051 0.000 2.341 67 G HA2 -0.069 3.891 3.960 -0.001 0.000 0.293 67 G HA3 -0.069 3.891 3.960 -0.001 0.000 0.293 67 G C -0.217 174.704 174.900 0.035 0.000 1.298 67 G CA -0.342 44.786 45.100 0.047 0.000 0.868 67 G HN 0.414 nan 8.290 nan 0.000 0.540 68 E N -0.252 119.971 120.200 0.039 0.000 2.085 68 E HA -0.153 4.197 4.350 -0.001 0.000 0.194 68 E C 1.303 177.926 176.600 0.038 0.000 0.994 68 E CA 2.080 58.502 56.400 0.036 0.000 0.801 68 E CB -0.019 29.705 29.700 0.039 0.000 0.743 68 E HN 0.530 nan 8.360 nan 0.000 0.453 69 D N -0.691 119.741 120.400 0.054 0.000 2.525 69 D HA -0.041 4.599 4.640 -0.001 0.000 0.229 69 D C 1.148 177.434 176.300 -0.024 0.000 1.202 69 D CA 0.055 54.091 54.000 0.059 0.000 0.828 69 D CB -0.395 40.509 40.800 0.173 0.000 1.008 69 D HN 0.387 nan 8.370 nan 0.000 0.493 70 E N 0.076 120.258 120.200 -0.030 0.000 2.130 70 E HA -0.390 3.960 4.350 -0.001 0.000 0.196 70 E C 1.612 178.145 176.600 -0.111 0.000 0.998 70 E CA 1.015 57.373 56.400 -0.070 0.000 0.806 70 E CB -0.105 29.584 29.700 -0.017 0.000 0.738 70 E HN 0.215 nan 8.360 nan 0.000 0.459 71 Q N 1.659 121.414 119.800 -0.075 0.000 2.046 71 Q HA -0.196 4.144 4.340 -0.001 0.000 0.200 71 Q C 2.018 177.945 176.000 -0.123 0.000 0.975 71 Q CA 2.405 58.164 55.803 -0.074 0.000 0.836 71 Q CB -0.100 28.617 28.738 -0.034 0.000 0.896 71 Q HN 0.661 nan 8.270 nan 0.000 0.428 72 E N -0.691 119.431 120.200 -0.131 0.000 2.106 72 E HA -0.130 4.220 4.350 -0.001 0.000 0.192 72 E C 1.898 178.185 176.600 -0.521 0.000 0.984 72 E CA 0.995 57.300 56.400 -0.157 0.000 0.806 72 E CB -0.421 29.300 29.700 0.036 0.000 0.750 72 E HN 0.341 nan 8.360 nan 0.000 0.458 73 A N 1.882 124.175 122.820 -0.878 0.000 1.877 73 A HA -0.142 4.178 4.320 -0.001 0.000 0.216 73 A C 2.267 179.460 177.584 -0.652 0.000 1.186 73 A CA 1.377 52.548 52.037 -1.443 0.000 0.620 73 A CB -0.716 17.712 19.000 -0.952 0.000 0.822 73 A HN 0.287 nan 8.150 nan 0.000 0.443 74 L N 0.113 121.126 121.223 -0.350 0.000 2.012 74 L HA -0.188 4.152 4.340 -0.001 0.000 0.210 74 L C 2.278 179.069 176.870 -0.132 0.000 1.073 74 L CA 2.531 57.269 54.840 -0.170 0.000 0.748 74 L CB -0.574 41.431 42.059 -0.090 0.000 0.891 74 L HN 0.543 nan 8.230 nan 0.000 0.431 75 E N -0.728 119.390 120.200 -0.136 0.000 2.077 75 E HA -0.289 4.061 4.350 -0.001 0.000 0.193 75 E C 2.117 178.685 176.600 -0.054 0.000 0.989 75 E CA 1.379 57.736 56.400 -0.070 0.000 0.800 75 E CB -0.137 29.532 29.700 -0.051 0.000 0.746 75 E HN 0.239 nan 8.360 nan 0.000 0.452 76 K N 1.155 121.497 120.400 -0.097 0.000 2.057 76 K HA -0.079 4.241 4.320 -0.001 0.000 0.206 76 K C 1.878 178.465 176.600 -0.021 0.000 1.050 76 K CA 1.054 57.331 56.287 -0.017 0.000 0.935 76 K CB -0.200 32.346 32.500 0.076 0.000 0.715 76 K HN 0.067 nan 8.250 nan 0.000 0.439 77 L N -0.261 120.892 121.223 -0.117 0.000 2.109 77 L HA -0.008 4.332 4.340 -0.001 0.000 0.207 77 L C 2.389 179.316 176.870 0.096 0.000 1.086 77 L CA 1.003 55.779 54.840 -0.108 0.000 0.760 77 L CB -0.550 41.346 42.059 -0.271 0.000 0.910 77 L HN 0.201 nan 8.230 nan 0.000 0.437 78 A N 0.300 123.155 122.820 0.059 0.000 1.902 78 A HA -0.162 4.158 4.320 -0.001 0.000 0.217 78 A C 2.547 180.179 177.584 0.080 0.000 1.181 78 A CA 1.726 53.811 52.037 0.081 0.000 0.623 78 A CB -0.650 18.373 19.000 0.039 0.000 0.818 78 A HN 0.379 nan 8.150 nan 0.000 0.443 79 A N -1.508 121.352 122.820 0.067 0.000 1.902 79 A HA -0.095 4.225 4.320 -0.001 0.000 0.217 79 A C 2.143 179.773 177.584 0.077 0.000 1.181 79 A CA 1.657 53.730 52.037 0.060 0.000 0.623 79 A CB -0.809 18.225 19.000 0.056 0.000 0.818 79 A HN 0.730 nan 8.150 nan 0.000 0.443 80 Y N 0.661 120.970 120.300 0.015 0.000 2.114 80 Y HA -0.185 4.365 4.550 -0.001 0.000 0.284 80 Y C 2.340 178.290 175.900 0.085 0.000 1.143 80 Y CA 2.077 60.197 58.100 0.034 0.000 1.135 80 Y CB -0.411 38.043 38.460 -0.010 0.000 0.980 80 Y HN 0.054 nan 8.280 nan 0.000 0.499 81 V N 0.740 120.728 119.914 0.123 0.000 2.490 81 V HA -0.314 3.806 4.120 -0.001 0.000 0.250 81 V C 1.789 177.859 176.094 -0.041 0.000 1.061 81 V CA 2.324 64.666 62.300 0.069 0.000 1.064 81 V CB -0.628 31.323 31.823 0.213 0.000 0.670 81 V HN 0.503 nan 8.190 nan 0.000 0.461 82 Q N -0.680 119.108 119.800 -0.020 0.000 2.365 82 Q HA 0.086 4.426 4.340 -0.001 0.000 0.203 82 Q C -0.025 175.941 176.000 -0.056 0.000 0.929 82 Q CA -0.083 55.703 55.803 -0.027 0.000 0.948 82 Q CB 0.165 28.904 28.738 0.000 0.000 1.043 82 Q HN 0.645 nan 8.270 nan 0.000 0.505 83 E N 0.828 120.961 120.200 -0.111 0.000 2.252 83 E HA -0.222 4.127 4.350 -0.001 0.000 0.218 83 E C -0.784 175.784 176.600 -0.052 0.000 1.253 83 E CA 0.455 56.787 56.400 -0.112 0.000 0.705 83 E CB -1.063 28.577 29.700 -0.101 0.000 1.172 83 E HN 0.478 nan 8.360 nan 0.000 0.369 84 E N -0.105 120.077 120.200 -0.030 0.000 3.575 84 E HA 0.145 4.494 4.350 -0.001 0.000 0.201 84 E C -0.403 176.205 176.600 0.013 0.000 0.999 84 E CA -0.268 56.128 56.400 -0.005 0.000 1.315 84 E CB 1.145 30.844 29.700 -0.000 0.000 1.146 84 E HN -0.027 nan 8.360 nan 0.000 0.453 85 V N 1.908 121.834 119.914 0.020 0.000 2.585 85 V HA -0.038 4.082 4.120 -0.001 0.000 0.296 85 V C 0.357 176.473 176.094 0.035 0.000 1.035 85 V CA 0.064 62.393 62.300 0.048 0.000 1.084 85 V CB 0.201 32.069 31.823 0.075 0.000 0.953 85 V HN 0.289 nan 8.190 nan 0.000 0.483 86 L N 5.107 126.352 121.223 0.037 0.000 2.375 86 L HA 0.342 4.681 4.340 -0.001 0.000 0.271 86 L C 0.586 177.472 176.870 0.026 0.000 1.107 86 L CA 0.353 55.209 54.840 0.028 0.000 0.806 86 L CB 0.799 42.873 42.059 0.026 0.000 1.146 86 L HN 0.700 nan 8.230 nan 0.000 0.447 87 Q N 0.000 119.812 119.800 0.020 0.000 2.315 87 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 87 Q CA 0.000 55.813 55.803 0.017 0.000 1.022 87 Q CB 0.000 28.745 28.738 0.012 0.000 1.108 87 Q HN 0.000 nan 8.270 nan 0.000 0.481