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 1v1q_1_B DATA FIRST_RESID -7 DATA SEQUENCE GRDPNSLXMT NRLVLSGTVC RAPLRKVSPS GIPHCQFVLE HRSVQEEAGF DATA SEQUENCE HRQAWCQMPV IVSGHENQAI THSITVGSRI TVQGFISCHK AKNGLSKMVL DATA SEQUENCE HAEQIELIDS VDK 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 -7 G HA2 0.000 nan 3.960 nan 0.000 0.244 -7 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 -7 G C 0.000 174.894 174.900 -0.009 0.000 0.946 -7 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 -6 R N 0.627 121.120 120.500 -0.010 0.000 2.756 -6 R HA 0.277 4.617 4.340 -0.000 0.000 0.264 -6 R C -1.021 175.271 176.300 -0.013 0.000 1.026 -6 R CA -0.194 55.898 56.100 -0.013 0.000 1.121 -6 R CB 0.353 30.645 30.300 -0.014 0.000 0.999 -6 R HN 0.293 nan 8.270 nan 0.000 0.449 -5 D N 2.088 122.478 120.400 -0.015 0.000 2.344 -5 D HA 0.209 4.849 4.640 -0.000 0.000 0.244 -5 D C -1.873 174.417 176.300 -0.016 0.000 1.134 -5 D CA -1.386 52.604 54.000 -0.016 0.000 0.930 -5 D CB 0.477 41.267 40.800 -0.018 0.000 1.175 -5 D HN 0.460 nan 8.370 nan 0.000 0.437 -4 P HA 0.123 nan 4.420 nan 0.000 0.274 -4 P C 0.251 177.540 177.300 -0.018 0.000 1.231 -4 P CA -0.421 62.670 63.100 -0.015 0.000 0.790 -4 P CB 0.874 32.567 31.700 -0.012 0.000 0.951 -3 N N 0.493 119.182 118.700 -0.018 0.000 2.205 -3 N HA -0.105 4.635 4.740 -0.000 0.000 0.186 -3 N C 1.633 177.131 175.510 -0.020 0.000 1.015 -3 N CA 1.187 54.225 53.050 -0.021 0.000 0.862 -3 N CB -0.758 37.717 38.487 -0.019 0.000 0.986 -3 N HN 0.355 nan 8.380 nan 0.000 0.429 -2 S N 0.348 116.039 115.700 -0.015 0.000 2.469 -2 S HA -0.046 4.424 4.470 -0.000 0.000 0.238 -2 S C 0.887 175.479 174.600 -0.014 0.000 0.998 -2 S CA 0.213 58.405 58.200 -0.013 0.000 0.957 -2 S CB -0.047 63.147 63.200 -0.010 0.000 0.764 -2 S HN 0.214 nan 8.310 nan 0.000 0.514 2 T N 4.020 118.561 114.554 -0.023 0.000 2.819 2 T HA 0.110 4.460 4.350 -0.000 0.000 0.282 2 T C 0.438 175.137 174.700 -0.000 0.000 1.013 2 T CA 0.914 63.008 62.100 -0.011 0.000 1.159 2 T CB -0.059 68.807 68.868 -0.004 0.000 1.007 2 T HN 0.274 nan 8.240 nan 0.000 0.514 3 N N 2.574 121.283 118.700 0.015 0.000 2.932 3 N HA 0.175 4.915 4.740 -0.000 0.000 0.242 3 N C -1.298 174.270 175.510 0.097 0.000 1.351 3 N CA -0.504 52.578 53.050 0.055 0.000 0.785 3 N CB 0.996 39.518 38.487 0.058 0.000 1.501 3 N HN 0.674 nan 8.380 nan 0.000 0.584 4 R N 2.778 123.323 120.500 0.074 0.000 2.533 4 R HA 0.567 4.907 4.340 -0.000 0.000 0.288 4 R C -1.863 174.464 176.300 0.045 0.000 1.039 4 R CA -0.708 55.438 56.100 0.077 0.000 0.909 4 R CB 1.198 31.530 30.300 0.055 0.000 1.195 4 R HN 0.358 nan 8.270 nan 0.000 0.438 5 L N 4.499 125.744 121.223 0.037 0.000 2.410 5 L HA 0.626 4.966 4.340 -0.000 0.000 0.270 5 L C -1.858 175.003 176.870 -0.014 0.000 0.983 5 L CA -0.677 54.162 54.840 -0.002 0.000 0.822 5 L CB 2.167 44.214 42.059 -0.021 0.000 1.285 5 L HN 0.387 nan 8.230 nan 0.000 0.409 6 V N 6.440 126.338 119.914 -0.027 0.000 2.483 6 V HA 0.739 4.859 4.120 -0.000 0.000 0.297 6 V C -1.552 174.509 176.094 -0.055 0.000 1.027 6 V CA -0.388 61.898 62.300 -0.024 0.000 0.855 6 V CB 1.687 33.509 31.823 -0.003 0.000 0.995 6 V HN 0.815 nan 8.190 nan 0.000 0.424 7 L N 5.758 126.947 121.223 -0.057 0.000 2.431 7 L HA 0.747 5.086 4.340 -0.000 0.000 0.266 7 L C -0.148 176.728 176.870 0.009 0.000 0.978 7 L CA 0.390 55.173 54.840 -0.095 0.000 0.822 7 L CB 2.651 44.603 42.059 -0.179 0.000 1.310 7 L HN 0.675 nan 8.230 nan 0.000 0.409 8 S N 1.692 117.453 115.700 0.101 0.000 2.638 8 S HA 1.012 5.481 4.470 -0.000 0.000 0.298 8 S C -0.121 174.608 174.600 0.216 0.000 1.111 8 S CA 0.018 58.303 58.200 0.140 0.000 1.027 8 S CB 1.705 64.978 63.200 0.123 0.000 1.064 8 S HN 1.075 nan 8.310 nan 0.000 0.525 9 G N 0.296 109.168 108.800 0.119 0.000 2.325 9 G HA2 0.457 4.417 3.960 -0.000 0.000 0.295 9 G HA3 0.457 4.417 3.960 -0.000 0.000 0.295 9 G C -1.679 173.251 174.900 0.051 0.000 1.274 9 G CA -0.606 44.546 45.100 0.088 0.000 0.857 9 G HN 0.608 nan 8.290 nan 0.000 0.499 10 T N 0.526 115.104 114.554 0.040 0.000 2.807 10 T HA 0.509 4.859 4.350 -0.000 0.000 0.279 10 T C 0.030 174.750 174.700 0.034 0.000 0.993 10 T CA -0.300 61.815 62.100 0.025 0.000 0.970 10 T CB 1.721 70.602 68.868 0.021 0.000 0.950 10 T HN 0.591 nan 8.240 nan 0.000 0.441 11 V N 3.821 123.738 119.914 0.005 0.000 2.403 11 V HA 0.014 4.134 4.120 -0.000 0.000 0.265 11 V C 1.609 177.713 176.094 0.016 0.000 1.034 11 V CA -0.151 62.154 62.300 0.009 0.000 1.036 11 V CB -0.539 31.191 31.823 -0.154 0.000 1.032 11 V HN 1.250 nan 8.190 nan 0.000 0.478 12 C N 2.973 122.304 119.300 0.052 0.000 2.634 12 C HA 0.398 4.858 4.460 -0.000 0.000 0.268 12 C C 1.024 176.041 174.990 0.043 0.000 1.322 12 C CA -0.493 58.552 59.018 0.045 0.000 1.737 12 C CB -0.816 26.960 27.740 0.061 0.000 1.976 12 C HN 0.732 nan 8.230 nan 0.000 0.547 13 R N 1.831 122.369 120.500 0.064 0.000 2.360 13 R HA 0.616 4.956 4.340 -0.000 0.000 0.318 13 R C -0.130 176.204 176.300 0.056 0.000 0.950 13 R CA 0.006 56.143 56.100 0.062 0.000 0.837 13 R CB 0.606 30.953 30.300 0.079 0.000 1.165 13 R HN 0.360 nan 8.270 nan 0.000 0.458 14 A N 6.285 129.113 122.820 0.014 0.000 2.567 14 A HA 0.233 4.552 4.320 -0.000 0.000 0.240 14 A C -1.976 175.611 177.584 0.005 0.000 1.053 14 A CA -0.701 51.324 52.037 -0.021 0.000 0.755 14 A CB -0.462 18.523 19.000 -0.025 0.000 0.978 14 A HN 0.645 nan 8.150 nan 0.000 0.507 15 P HA 0.172 nan 4.420 nan 0.000 0.264 15 P C -0.633 176.673 177.300 0.010 0.000 1.183 15 P CA 0.317 63.434 63.100 0.028 0.000 0.763 15 P CB 0.390 32.025 31.700 -0.108 0.000 0.807 16 L N 4.297 125.548 121.223 0.045 0.000 2.356 16 L HA 0.481 4.821 4.340 -0.000 0.000 0.277 16 L C -0.063 176.818 176.870 0.018 0.000 0.996 16 L CA -0.627 54.222 54.840 0.015 0.000 0.822 16 L CB 1.191 43.260 42.059 0.017 0.000 1.256 16 L HN 0.326 nan 8.230 nan 0.000 0.413 17 R N 4.744 125.245 120.500 0.002 0.000 2.732 17 R HA 0.700 5.040 4.340 -0.000 0.000 0.278 17 R C -1.122 175.193 176.300 0.026 0.000 0.976 17 R CA -1.000 55.109 56.100 0.014 0.000 0.963 17 R CB 2.030 32.326 30.300 -0.008 0.000 1.150 17 R HN 0.385 nan 8.270 nan 0.000 0.478 18 K N -0.038 120.387 120.400 0.042 0.000 2.615 18 K HA 0.286 4.606 4.320 -0.000 0.000 0.291 18 K C -1.793 174.828 176.600 0.035 0.000 1.017 18 K CA -0.698 55.614 56.287 0.041 0.000 0.882 18 K CB 1.277 33.806 32.500 0.048 0.000 1.522 18 K HN 0.350 nan 8.250 nan 0.000 0.412 19 V N 1.896 121.823 119.914 0.022 0.000 2.448 19 V HA 0.346 4.466 4.120 -0.000 0.000 0.295 19 V C 0.344 176.459 176.094 0.035 0.000 1.025 19 V CA -0.587 61.707 62.300 -0.010 0.000 0.859 19 V CB 1.404 33.215 31.823 -0.020 0.000 0.988 19 V HN 0.930 nan 8.190 nan 0.000 0.431 20 S N 5.297 121.031 115.700 0.057 0.000 2.576 20 S HA 0.222 4.692 4.470 -0.000 0.000 0.272 20 S C -1.563 173.067 174.600 0.050 0.000 1.352 20 S CA -0.601 57.656 58.200 0.095 0.000 1.021 20 S CB 0.724 64.019 63.200 0.159 0.000 0.887 20 S HN 0.573 nan 8.310 nan 0.000 0.542 21 P HA -0.064 nan 4.420 nan 0.000 0.221 21 P C 1.201 178.521 177.300 0.033 0.000 1.145 21 P CA 1.338 64.458 63.100 0.034 0.000 0.795 21 P CB -0.138 31.580 31.700 0.030 0.000 0.775 22 S N -2.518 113.206 115.700 0.040 0.000 2.575 22 S HA 0.338 4.808 4.470 -0.000 0.000 0.215 22 S C 1.503 176.127 174.600 0.041 0.000 0.966 22 S CA 0.327 58.550 58.200 0.038 0.000 0.911 22 S CB -0.833 62.393 63.200 0.043 0.000 0.780 22 S HN 0.261 nan 8.310 nan 0.000 0.514 23 G N 1.190 110.012 108.800 0.036 0.000 2.141 23 G HA2 -0.160 3.799 3.960 -0.000 0.000 0.231 23 G HA3 -0.160 3.799 3.960 -0.000 0.000 0.231 23 G C -0.163 174.759 174.900 0.037 0.000 0.984 23 G CA -0.043 45.087 45.100 0.050 0.000 0.660 23 G HN 0.480 nan 8.290 nan 0.000 0.525 24 I N 2.262 122.801 120.570 -0.052 0.000 2.315 24 I HA 0.348 4.518 4.170 -0.000 0.000 0.291 24 I C -1.845 173.981 176.117 -0.485 0.000 1.006 24 I CA -3.238 57.929 61.300 -0.222 0.000 1.265 24 I CB 0.776 38.658 38.000 -0.197 0.000 1.387 24 I HN -0.051 nan 8.210 nan 0.000 0.475 25 P HA 0.239 nan 4.420 nan 0.000 0.280 25 P C -0.914 176.072 177.300 -0.524 0.000 1.244 25 P CA 0.031 62.860 63.100 -0.453 0.000 0.784 25 P CB 1.008 32.454 31.700 -0.423 0.000 0.913 26 H N 0.907 119.944 119.070 -0.056 0.000 2.717 26 H HA 0.331 4.886 4.556 -0.001 0.000 0.366 26 H C -0.544 174.768 175.328 -0.027 0.000 1.132 26 H CA -0.454 55.569 56.048 -0.042 0.000 1.180 26 H CB 1.996 31.733 29.762 -0.042 0.000 1.678 26 H HN 0.461 nan 8.280 nan 0.000 0.537 27 C N 3.721 123.088 119.300 0.111 0.000 2.397 27 C HA 0.477 4.937 4.460 -0.000 0.000 0.325 27 C C -0.854 174.177 174.990 0.069 0.000 1.201 27 C CA -0.285 58.784 59.018 0.085 0.000 1.377 27 C CB 0.161 27.957 27.740 0.092 0.000 2.038 27 C HN 0.820 nan 8.230 nan 0.000 0.457 28 Q N 4.184 124.019 119.800 0.059 0.000 2.365 28 Q HA 0.869 5.209 4.340 -0.000 0.000 0.269 28 Q C -0.930 175.134 176.000 0.107 0.000 1.061 28 Q CA -0.413 55.368 55.803 -0.037 0.000 0.816 28 Q CB 2.481 31.164 28.738 -0.091 0.000 1.325 28 Q HN 0.791 nan 8.270 nan 0.000 0.446 29 F N -2.263 117.640 119.950 -0.080 0.000 2.817 29 F HA 0.751 5.278 4.527 -0.001 0.000 0.317 29 F C -1.751 174.005 175.800 -0.074 0.000 1.168 29 F CA -1.244 56.715 58.000 -0.068 0.000 0.911 29 F CB 0.663 39.625 39.000 -0.063 0.000 1.337 29 F HN 0.206 nan 8.300 nan 0.000 0.464 30 V N 2.149 122.175 119.914 0.186 0.000 2.495 30 V HA 0.580 4.700 4.120 -0.000 0.000 0.298 30 V C -1.118 175.075 176.094 0.166 0.000 1.031 30 V CA -0.642 61.686 62.300 0.046 0.000 0.871 30 V CB 1.591 33.424 31.823 0.017 0.000 0.988 30 V HN 0.771 nan 8.190 nan 0.000 0.432 31 L N 4.081 125.342 121.223 0.065 0.000 2.280 31 L HA 0.541 4.881 4.340 -0.000 0.000 0.287 31 L C 0.002 176.867 176.870 -0.010 0.000 1.023 31 L CA 0.063 54.962 54.840 0.099 0.000 0.819 31 L CB 1.334 43.462 42.059 0.114 0.000 1.212 31 L HN 0.796 nan 8.230 nan 0.000 0.420 32 E N 3.611 123.811 120.200 -0.001 0.000 2.105 32 E HA 0.163 4.513 4.350 -0.000 0.000 0.285 32 E C -1.252 175.325 176.600 -0.039 0.000 1.055 32 E CA -0.406 55.952 56.400 -0.070 0.000 0.843 32 E CB 0.400 30.111 29.700 0.018 0.000 1.067 32 E HN 0.728 nan 8.360 nan 0.000 0.398 33 H N 4.118 123.053 119.070 -0.226 0.000 2.457 33 H HA 0.474 5.031 4.556 0.001 0.000 0.335 33 H C -0.999 174.285 175.328 -0.074 0.000 1.115 33 H CA -0.658 55.312 56.048 -0.130 0.000 1.219 33 H CB 0.798 30.479 29.762 -0.134 0.000 1.471 33 H HN 0.421 nan 8.280 nan 0.000 0.491 34 R N 3.295 123.368 120.500 -0.713 0.000 2.515 34 R HA 0.399 4.739 4.340 -0.000 0.000 0.291 34 R C -1.472 174.527 176.300 -0.501 0.000 1.046 34 R CA -0.701 55.178 56.100 -0.369 0.000 0.914 34 R CB 1.791 32.071 30.300 -0.033 0.000 1.191 34 R HN 0.863 nan 8.270 nan 0.000 0.435 35 S N 0.323 115.872 115.700 -0.251 0.000 2.588 35 S HA 0.540 5.010 4.470 -0.000 0.000 0.275 35 S C -0.646 173.989 174.600 0.057 0.000 1.130 35 S CA -0.816 57.352 58.200 -0.054 0.000 0.855 35 S CB 1.962 65.228 63.200 0.110 0.000 1.116 35 S HN 0.150 nan 8.310 nan 0.000 0.472 36 V N 2.648 122.602 119.914 0.066 0.000 2.465 36 V HA 0.550 4.670 4.120 -0.000 0.000 0.279 36 V C -0.238 175.912 176.094 0.094 0.000 1.045 36 V CA -0.342 62.010 62.300 0.087 0.000 0.938 36 V CB 1.096 32.970 31.823 0.086 0.000 0.986 36 V HN 0.862 nan 8.190 nan 0.000 0.467 37 Q N 2.989 122.848 119.800 0.098 0.000 2.587 37 Q HA 0.632 4.972 4.340 -0.000 0.000 0.293 37 Q C -0.913 175.114 176.000 0.045 0.000 1.083 37 Q CA -0.786 55.060 55.803 0.073 0.000 0.792 37 Q CB 3.062 31.848 28.738 0.079 0.000 1.484 37 Q HN 0.957 nan 8.270 nan 0.000 0.446 38 E N -0.326 119.875 120.200 0.002 0.000 2.331 38 E HA 0.599 4.949 4.350 -0.000 0.000 0.275 38 E C -1.227 175.353 176.600 -0.034 0.000 0.895 38 E CA -0.764 55.597 56.400 -0.066 0.000 0.753 38 E CB 2.427 32.035 29.700 -0.154 0.000 1.216 38 E HN 0.564 nan 8.360 nan 0.000 0.434 39 E N 1.167 121.355 120.200 -0.019 0.000 2.321 39 E HA 0.523 4.873 4.350 -0.000 0.000 0.281 39 E C -0.344 176.274 176.600 0.030 0.000 0.910 39 E CA -0.851 55.555 56.400 0.010 0.000 0.770 39 E CB 1.720 31.446 29.700 0.042 0.000 1.225 39 E HN 0.900 nan 8.360 nan 0.000 0.417 40 A N 2.382 125.200 122.820 -0.003 0.000 2.860 40 A HA -0.122 4.198 4.320 -0.000 0.000 0.267 40 A C 1.437 178.912 177.584 -0.180 0.000 1.421 40 A CA 1.492 53.525 52.037 -0.007 0.000 0.831 40 A CB -2.354 16.724 19.000 0.130 0.000 1.041 40 A HN 2.283 nan 8.150 nan 0.000 0.623 41 G N -3.947 104.707 108.800 -0.242 0.000 2.162 41 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.260 41 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.260 41 G C -0.035 174.480 174.900 -0.643 0.000 0.976 41 G CA 0.775 45.616 45.100 -0.431 0.000 0.655 41 G HN 1.427 nan 8.290 nan 0.000 0.533 42 F N 0.084 119.947 119.950 -0.144 0.000 2.523 42 F HA 0.746 5.273 4.527 -0.000 0.000 0.329 42 F C 0.731 176.402 175.800 -0.215 0.000 1.061 42 F CA -1.257 56.677 58.000 -0.110 0.000 0.967 42 F CB 1.294 40.303 39.000 0.015 0.000 1.218 42 F HN 0.091 nan 8.300 nan 0.000 0.480 43 H N 0.273 119.492 119.070 0.249 0.000 2.483 43 H HA 0.821 5.377 4.556 0.000 0.000 0.338 43 H C -0.532 174.862 175.328 0.111 0.000 1.152 43 H CA -0.950 55.181 56.048 0.137 0.000 1.264 43 H CB 1.169 30.993 29.762 0.103 0.000 1.510 43 H HN 0.551 nan 8.280 nan 0.000 0.530 44 R N 0.388 121.006 120.500 0.196 0.000 2.728 44 R HA 0.306 4.646 4.340 -0.000 0.000 0.274 44 R C -1.703 174.668 176.300 0.118 0.000 1.032 44 R CA -1.127 55.053 56.100 0.133 0.000 0.866 44 R CB 1.189 31.553 30.300 0.107 0.000 1.263 44 R HN 0.620 nan 8.270 nan 0.000 0.475 45 Q N 1.450 121.312 119.800 0.104 0.000 2.256 45 Q HA 0.649 4.989 4.340 -0.000 0.000 0.257 45 Q C -1.204 174.888 176.000 0.153 0.000 0.936 45 Q CA -0.675 55.197 55.803 0.114 0.000 0.903 45 Q CB 1.960 30.756 28.738 0.095 0.000 1.263 45 Q HN 0.722 nan 8.270 nan 0.000 0.440 46 A N 4.266 127.192 122.820 0.177 0.000 2.260 46 A HA 0.489 4.808 4.320 -0.000 0.000 0.308 46 A C -1.716 176.056 177.584 0.314 0.000 1.254 46 A CA -0.475 51.698 52.037 0.227 0.000 0.874 46 A CB 0.151 19.285 19.000 0.224 0.000 1.153 46 A HN 0.830 nan 8.150 nan 0.000 0.527 47 W N 2.429 123.800 121.300 0.119 0.000 2.936 47 W HA 0.615 5.275 4.660 0.001 0.000 0.338 47 W C -1.180 175.412 176.519 0.121 0.000 1.121 47 W CA -0.478 56.931 57.345 0.106 0.000 1.209 47 W CB 1.909 31.395 29.460 0.044 0.000 1.420 47 W HN 0.950 nan 8.180 nan 0.000 0.516 48 C N 4.220 122.942 119.300 -0.964 0.000 3.283 48 C HA 0.375 4.834 4.460 -0.000 0.000 0.359 48 C C -1.473 172.900 174.990 -1.029 0.000 1.160 48 C CA -0.466 57.942 59.018 -1.017 0.000 1.232 48 C CB 1.403 28.922 27.740 -0.368 0.000 1.571 48 C HN 0.697 nan 8.230 nan 0.000 0.522 49 Q N 3.445 122.736 119.800 -0.849 0.000 2.462 49 Q HA 0.390 4.730 4.340 -0.000 0.000 0.247 49 Q C -0.723 175.115 176.000 -0.270 0.000 1.044 49 Q CA -0.375 55.169 55.803 -0.432 0.000 0.803 49 Q CB 1.710 30.289 28.738 -0.264 0.000 1.190 49 Q HN 0.647 nan 8.270 nan 0.000 0.507 50 M N 4.204 123.673 119.600 -0.218 0.000 2.120 50 M HA 0.342 4.822 4.480 -0.000 0.000 0.354 50 M C -2.553 173.633 176.300 -0.190 0.000 1.287 50 M CA -2.015 53.173 55.300 -0.186 0.000 1.103 50 M CB 0.853 33.347 32.600 -0.176 0.000 1.623 50 M HN 0.109 nan 8.290 nan 0.000 0.471 51 P HA 0.191 nan 4.420 nan 0.000 0.276 51 P C -1.242 175.847 177.300 -0.351 0.000 1.243 51 P CA -0.208 62.751 63.100 -0.235 0.000 0.768 51 P CB 0.651 32.242 31.700 -0.183 0.000 0.856 52 V N 5.550 125.135 119.914 -0.549 0.000 2.715 52 V HA 0.548 4.668 4.120 -0.000 0.000 0.310 52 V C 0.070 175.733 176.094 -0.719 0.000 1.054 52 V CA -0.712 61.158 62.300 -0.716 0.000 0.928 52 V CB 2.162 33.343 31.823 -1.070 0.000 1.007 52 V HN 0.462 nan 8.190 nan 0.000 0.437 53 I N 3.087 123.316 120.570 -0.568 0.000 2.656 53 I HA 0.616 4.785 4.170 -0.000 0.000 0.292 53 I C -1.492 174.460 176.117 -0.274 0.000 1.144 53 I CA -0.608 60.446 61.300 -0.411 0.000 1.038 53 I CB 2.243 39.977 38.000 -0.444 0.000 1.244 53 I HN 0.373 nan 8.210 nan 0.000 0.420 54 V N 6.277 126.133 119.914 -0.097 0.000 2.326 54 V HA 0.452 4.572 4.120 -0.000 0.000 0.281 54 V C -0.130 176.005 176.094 0.067 0.000 1.015 54 V CA -0.311 61.990 62.300 0.001 0.000 0.823 54 V CB 1.191 33.055 31.823 0.067 0.000 1.009 54 V HN 0.762 nan 8.190 nan 0.000 0.436 55 S N 2.905 118.669 115.700 0.106 0.000 2.593 55 S HA 0.925 5.395 4.470 -0.000 0.000 0.297 55 S C 0.362 174.992 174.600 0.050 0.000 1.112 55 S CA -0.022 58.269 58.200 0.152 0.000 1.043 55 S CB 1.753 65.143 63.200 0.315 0.000 1.054 55 S HN 1.610 nan 8.310 nan 0.000 0.516 56 G N 1.070 109.831 108.800 -0.065 0.000 2.692 56 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.686 56 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.686 56 G C -0.258 174.609 174.900 -0.055 0.000 1.243 56 G CA -0.453 44.636 45.100 -0.018 0.000 0.782 56 G HN 0.803 nan 8.290 nan 0.000 0.625 57 H N 0.599 119.660 119.070 -0.015 0.000 2.357 57 H HA 0.008 4.563 4.556 -0.001 0.000 0.301 57 H C 2.322 177.655 175.328 0.008 0.000 1.082 57 H CA 1.783 57.827 56.048 -0.008 0.000 1.342 57 H CB 0.056 29.810 29.762 -0.012 0.000 1.389 57 H HN 0.661 nan 8.280 nan 0.000 0.511 58 E N 1.430 121.721 120.200 0.152 0.000 2.147 58 E HA -0.211 4.139 4.350 -0.000 0.000 0.199 58 E C 0.724 177.367 176.600 0.071 0.000 1.005 58 E CA 1.838 58.293 56.400 0.092 0.000 0.810 58 E CB -0.302 29.445 29.700 0.079 0.000 0.736 58 E HN 0.847 nan 8.360 nan 0.000 0.460 59 N N -1.450 117.291 118.700 0.068 0.000 2.235 59 N HA 0.046 4.786 4.740 -0.000 0.000 0.231 59 N C 0.878 176.426 175.510 0.064 0.000 1.177 59 N CA -0.343 52.745 53.050 0.063 0.000 0.874 59 N CB 0.380 38.906 38.487 0.066 0.000 1.097 59 N HN -0.039 nan 8.380 nan 0.000 0.518 60 Q N 1.220 121.054 119.800 0.058 0.000 2.172 60 Q HA 0.040 4.380 4.340 -0.000 0.000 0.200 60 Q C 2.208 178.275 176.000 0.111 0.000 0.964 60 Q CA 1.225 57.074 55.803 0.077 0.000 0.855 60 Q CB -0.243 28.521 28.738 0.044 0.000 0.918 60 Q HN 0.578 nan 8.270 nan 0.000 0.444 61 A N 1.948 124.805 122.820 0.061 0.000 1.883 61 A HA -0.166 4.153 4.320 -0.000 0.000 0.217 61 A C 1.856 179.487 177.584 0.079 0.000 1.186 61 A CA 1.433 53.494 52.037 0.039 0.000 0.624 61 A CB -1.028 17.979 19.000 0.011 0.000 0.822 61 A HN 0.522 nan 8.150 nan 0.000 0.444 62 I N -0.895 119.717 120.570 0.070 0.000 3.443 62 I HA 0.019 4.189 4.170 -0.000 0.000 0.312 62 I C 1.007 177.167 176.117 0.071 0.000 1.155 62 I CA 1.231 62.569 61.300 0.062 0.000 1.210 62 I CB -0.996 37.036 38.000 0.053 0.000 0.999 62 I HN 0.357 nan 8.210 nan 0.000 0.537 63 T N -4.491 110.128 114.554 0.109 0.000 3.105 63 T HA 0.073 4.423 4.350 -0.000 0.000 0.257 63 T C 1.344 176.045 174.700 0.003 0.000 0.949 63 T CA -0.034 62.097 62.100 0.053 0.000 0.959 63 T CB -0.444 68.461 68.868 0.062 0.000 1.205 63 T HN 0.330 nan 8.240 nan 0.000 0.496 64 H N 1.932 120.985 119.070 -0.028 0.000 2.566 64 H HA 0.271 4.827 4.556 -0.001 0.000 0.285 64 H C 1.285 176.588 175.328 -0.043 0.000 1.041 64 H CA 1.061 57.089 56.048 -0.033 0.000 1.207 64 H CB -0.156 29.595 29.762 -0.018 0.000 1.353 64 H HN 0.339 nan 8.280 nan 0.000 0.604 65 S N 0.059 115.778 115.700 0.031 0.000 2.574 65 S HA 0.280 4.750 4.470 -0.000 0.000 0.242 65 S C 0.225 174.789 174.600 -0.061 0.000 0.982 65 S CA -0.176 58.021 58.200 -0.006 0.000 0.977 65 S CB 0.400 63.602 63.200 0.003 0.000 0.814 65 S HN 0.179 nan 8.310 nan 0.000 0.464 66 I N 2.085 122.586 120.570 -0.115 0.000 2.465 66 I HA 0.453 4.623 4.170 -0.000 0.000 0.291 66 I C 0.333 176.325 176.117 -0.208 0.000 1.014 66 I CA -0.356 60.830 61.300 -0.190 0.000 1.093 66 I CB 2.238 40.053 38.000 -0.309 0.000 1.267 66 I HN 0.132 nan 8.210 nan 0.000 0.431 67 T N 1.591 116.037 114.554 -0.180 0.000 2.618 67 T HA 0.527 4.877 4.350 -0.000 0.000 0.286 67 T C -0.333 174.287 174.700 -0.134 0.000 1.027 67 T CA -0.746 61.267 62.100 -0.146 0.000 1.063 67 T CB 1.088 69.902 68.868 -0.090 0.000 1.440 67 T HN 0.115 nan 8.240 nan 0.000 0.505 68 V N 1.318 121.181 119.914 -0.086 0.000 2.843 68 V HA 0.470 4.590 4.120 -0.000 0.000 0.305 68 V C 1.919 177.985 176.094 -0.047 0.000 1.065 68 V CA 1.248 63.514 62.300 -0.057 0.000 1.116 68 V CB 0.090 31.896 31.823 -0.028 0.000 0.968 68 V HN 1.635 nan 8.190 nan 0.000 0.487 69 G N 3.521 112.301 108.800 -0.033 0.000 2.225 69 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.254 69 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.254 69 G C 0.412 175.292 174.900 -0.032 0.000 0.988 69 G CA 0.170 45.256 45.100 -0.023 0.000 0.625 69 G HN 0.771 nan 8.290 nan 0.000 0.527 70 S N 1.207 116.873 115.700 -0.058 0.000 2.516 70 S HA 0.472 4.942 4.470 -0.000 0.000 0.282 70 S C 0.630 175.202 174.600 -0.047 0.000 1.286 70 S CA -0.137 58.024 58.200 -0.065 0.000 1.066 70 S CB 0.859 63.991 63.200 -0.113 0.000 0.884 70 S HN 0.496 nan 8.310 nan 0.000 0.491 71 R N 2.750 123.233 120.500 -0.027 0.000 2.221 71 R HA 0.596 4.936 4.340 -0.000 0.000 0.327 71 R C 0.148 176.444 176.300 -0.006 0.000 1.033 71 R CA -0.212 55.883 56.100 -0.007 0.000 0.887 71 R CB 0.281 30.582 30.300 0.000 0.000 1.057 71 R HN 0.678 nan 8.270 nan 0.000 0.455 72 I N -2.314 118.261 120.570 0.009 0.000 3.191 72 I HA 0.590 4.760 4.170 -0.000 0.000 0.313 72 I C -0.890 175.254 176.117 0.046 0.000 1.193 72 I CA -0.921 60.390 61.300 0.018 0.000 0.968 72 I CB 2.868 40.870 38.000 0.004 0.000 1.262 72 I HN 0.214 nan 8.210 nan 0.000 0.456 73 T N 2.420 117.001 114.554 0.046 0.000 2.840 73 T HA 0.590 4.940 4.350 -0.000 0.000 0.287 73 T C -0.623 174.108 174.700 0.050 0.000 0.991 73 T CA -0.410 61.719 62.100 0.049 0.000 0.964 73 T CB 1.676 70.568 68.868 0.039 0.000 0.954 73 T HN 0.423 nan 8.240 nan 0.000 0.438 74 V N 3.826 123.769 119.914 0.047 0.000 2.513 74 V HA 0.592 4.712 4.120 -0.000 0.000 0.299 74 V C -0.132 175.966 176.094 0.006 0.000 1.035 74 V CA -0.778 61.544 62.300 0.038 0.000 0.889 74 V CB 1.778 33.625 31.823 0.041 0.000 0.988 74 V HN 0.827 nan 8.190 nan 0.000 0.440 75 Q N 2.042 121.847 119.800 0.009 0.000 2.347 75 Q HA 0.738 5.078 4.340 -0.000 0.000 0.271 75 Q C -0.255 175.750 176.000 0.007 0.000 1.064 75 Q CA 0.023 55.830 55.803 0.008 0.000 0.800 75 Q CB 2.343 31.096 28.738 0.024 0.000 1.304 75 Q HN 1.020 nan 8.270 nan 0.000 0.438 76 G N 1.768 110.575 108.800 0.011 0.000 2.392 76 G HA2 0.329 4.289 3.960 -0.000 0.000 0.260 76 G HA3 0.329 4.289 3.960 -0.000 0.000 0.260 76 G C -1.861 173.095 174.900 0.093 0.000 1.226 76 G CA -0.403 44.714 45.100 0.028 0.000 0.913 76 G HN 0.621 nan 8.290 nan 0.000 0.483 77 F N 0.200 120.178 119.950 0.047 0.000 2.538 77 F HA 0.855 5.383 4.527 0.000 0.000 0.325 77 F C 0.115 175.957 175.800 0.070 0.000 1.066 77 F CA -1.729 56.291 58.000 0.033 0.000 0.946 77 F CB 1.268 40.270 39.000 0.005 0.000 1.199 77 F HN 0.608 nan 8.300 nan 0.000 0.473 78 I N 0.396 121.088 120.570 0.202 0.000 2.577 78 I HA 0.796 4.966 4.170 -0.000 0.000 0.305 78 I C -0.432 175.828 176.117 0.238 0.000 0.986 78 I CA -0.641 60.738 61.300 0.133 0.000 1.189 78 I CB 1.801 39.837 38.000 0.061 0.000 1.355 78 I HN 0.681 nan 8.210 nan 0.000 0.476 79 S N 3.227 119.062 115.700 0.225 0.000 2.548 79 S HA 0.572 5.041 4.470 -0.000 0.000 0.276 79 S C -0.671 174.038 174.600 0.181 0.000 1.129 79 S CA -0.571 57.780 58.200 0.251 0.000 0.931 79 S CB 1.463 64.871 63.200 0.347 0.000 1.068 79 S HN 0.815 nan 8.310 nan 0.000 0.480 80 C N 3.971 123.350 119.300 0.131 0.000 2.913 80 C HA 0.423 4.883 4.460 -0.000 0.000 0.246 80 C C 0.300 175.327 174.990 0.061 0.000 1.857 80 C CA -0.715 58.347 59.018 0.073 0.000 1.690 80 C CB -2.481 25.271 27.740 0.020 0.000 3.235 80 C HN 0.920 nan 8.230 nan 0.000 0.475 81 H N 1.819 120.909 119.070 0.033 0.000 2.913 81 H HA 0.054 4.609 4.556 -0.001 0.000 0.365 81 H C 1.465 176.800 175.328 0.012 0.000 1.155 81 H CA 0.960 57.022 56.048 0.022 0.000 1.417 81 H CB 0.848 30.627 29.762 0.027 0.000 1.386 81 H HN 0.491 nan 8.280 nan 0.000 0.614 82 K N 1.595 122.065 120.400 0.117 0.000 2.504 82 K HA 0.281 4.601 4.320 -0.000 0.000 0.199 82 K C 1.400 178.041 176.600 0.069 0.000 1.028 82 K CA 0.368 56.694 56.287 0.065 0.000 1.164 82 K CB 0.407 32.928 32.500 0.035 0.000 0.877 82 K HN 0.505 nan 8.250 nan 0.000 0.508 83 A N 3.222 126.104 122.820 0.103 0.000 2.007 83 A HA -0.312 4.008 4.320 -0.000 0.000 0.214 83 A C 2.170 179.768 177.584 0.023 0.000 1.302 83 A CA 2.282 54.352 52.037 0.056 0.000 0.770 83 A CB -0.818 18.200 19.000 0.030 0.000 0.831 83 A HN 0.499 nan 8.150 nan 0.000 0.491 84 K N -0.299 120.106 120.400 0.008 0.000 1.978 84 K HA -0.153 4.167 4.320 -0.000 0.000 0.214 84 K C 0.469 177.071 176.600 0.003 0.000 1.049 84 K CA 1.722 58.006 56.287 -0.004 0.000 0.939 84 K CB -0.161 32.327 32.500 -0.019 0.000 0.721 84 K HN 0.705 nan 8.250 nan 0.000 0.441 85 N N -2.033 116.671 118.700 0.006 0.000 2.846 85 N HA 0.176 4.916 4.740 -0.000 0.000 0.248 85 N C -1.852 173.664 175.510 0.009 0.000 1.097 85 N CA 0.142 53.197 53.050 0.007 0.000 1.013 85 N CB 1.579 40.067 38.487 0.002 0.000 1.686 85 N HN 0.431 nan 8.380 nan 0.000 0.520 86 G N 1.933 110.740 108.800 0.011 0.000 3.391 86 G HA2 -0.184 3.775 3.960 -0.000 0.000 0.675 86 G HA3 -0.184 3.775 3.960 -0.000 0.000 0.675 86 G C 0.642 175.550 174.900 0.013 0.000 0.899 86 G CA 0.011 45.117 45.100 0.010 0.000 0.755 86 G HN 0.638 nan 8.290 nan 0.000 0.475 87 L N 1.285 122.514 121.223 0.010 0.000 2.450 87 L HA 0.154 4.494 4.340 -0.000 0.000 0.224 87 L C 2.371 179.243 176.870 0.004 0.000 1.149 87 L CA 2.102 56.945 54.840 0.006 0.000 0.816 87 L CB -0.896 41.160 42.059 -0.005 0.000 0.932 87 L HN 1.041 nan 8.230 nan 0.000 0.449 88 S N -2.220 113.483 115.700 0.005 0.000 2.710 88 S HA 0.141 4.611 4.470 -0.000 0.000 0.224 88 S C 0.884 175.485 174.600 0.003 0.000 0.948 88 S CA -0.418 57.784 58.200 0.004 0.000 0.949 88 S CB -0.447 62.757 63.200 0.006 0.000 0.778 88 S HN 0.217 nan 8.310 nan 0.000 0.498 89 K N 2.577 122.981 120.400 0.006 0.000 2.184 89 K HA 0.266 4.586 4.320 -0.000 0.000 0.259 89 K C -0.562 176.038 176.600 0.001 0.000 1.119 89 K CA -0.178 56.108 56.287 -0.001 0.000 0.991 89 K CB 0.219 32.721 32.500 0.002 0.000 1.522 89 K HN 0.542 nan 8.250 nan 0.000 0.405 90 M N 4.052 123.644 119.600 -0.014 0.000 2.146 90 M HA 0.141 4.621 4.480 -0.000 0.000 0.352 90 M C -1.009 175.260 176.300 -0.052 0.000 1.343 90 M CA -0.270 55.020 55.300 -0.016 0.000 1.115 90 M CB 0.567 33.152 32.600 -0.025 0.000 1.657 90 M HN 0.006 nan 8.290 nan 0.000 0.471 91 V N 6.149 126.037 119.914 -0.043 0.000 2.680 91 V HA 0.427 4.547 4.120 -0.000 0.000 0.309 91 V C -0.872 175.133 176.094 -0.148 0.000 1.052 91 V CA -0.982 61.236 62.300 -0.137 0.000 0.908 91 V CB 1.879 33.590 31.823 -0.188 0.000 1.001 91 V HN 0.783 nan 8.190 nan 0.000 0.431 92 L N 4.549 125.619 121.223 -0.256 0.000 2.264 92 L HA 0.470 4.810 4.340 -0.000 0.000 0.287 92 L C -0.032 176.593 176.870 -0.408 0.000 1.039 92 L CA 0.169 54.855 54.840 -0.257 0.000 0.829 92 L CB 0.239 42.163 42.059 -0.224 0.000 1.211 92 L HN 0.609 nan 8.230 nan 0.000 0.427 93 H N 5.195 123.939 119.070 -0.543 0.000 2.934 93 H HA 0.344 4.900 4.556 0.000 0.000 0.273 93 H C 0.079 175.086 175.328 -0.535 0.000 1.121 93 H CA 0.034 55.676 56.048 -0.676 0.000 1.451 93 H CB 0.847 29.800 29.762 -1.347 0.000 1.469 93 H HN 0.833 nan 8.280 nan 0.000 0.476 94 A N 3.195 125.869 122.820 -0.243 0.000 2.401 94 A HA 0.103 4.423 4.320 -0.000 0.000 0.259 94 A C 1.047 178.612 177.584 -0.031 0.000 1.103 94 A CA -0.289 51.679 52.037 -0.115 0.000 0.789 94 A CB 0.620 19.581 19.000 -0.065 0.000 1.035 94 A HN 0.739 nan 8.150 nan 0.000 0.491 95 E N -0.101 120.109 120.200 0.017 0.000 2.485 95 E HA 0.085 4.435 4.350 -0.000 0.000 0.213 95 E C 0.073 176.708 176.600 0.058 0.000 0.923 95 E CA 0.408 56.848 56.400 0.068 0.000 1.054 95 E CB 0.707 30.475 29.700 0.113 0.000 1.077 95 E HN 0.812 nan 8.360 nan 0.000 0.509 96 Q N 0.433 120.261 119.800 0.046 0.000 2.340 96 Q HA 0.503 4.843 4.340 -0.000 0.000 0.276 96 Q C -1.653 174.375 176.000 0.047 0.000 1.048 96 Q CA -0.388 55.443 55.803 0.046 0.000 0.832 96 Q CB 1.782 30.546 28.738 0.043 0.000 1.373 96 Q HN -0.025 nan 8.270 nan 0.000 0.409 97 I N 2.393 122.993 120.570 0.050 0.000 2.656 97 I HA 0.373 4.543 4.170 -0.000 0.000 0.292 97 I C -1.112 175.028 176.117 0.039 0.000 1.144 97 I CA -0.646 60.687 61.300 0.055 0.000 1.038 97 I CB 2.519 40.565 38.000 0.077 0.000 1.244 97 I HN 0.624 nan 8.210 nan 0.000 0.420 98 E N 5.775 125.995 120.200 0.034 0.000 2.222 98 E HA 0.483 4.833 4.350 -0.000 0.000 0.267 98 E C -1.269 175.340 176.600 0.015 0.000 0.884 98 E CA -0.909 55.505 56.400 0.023 0.000 0.764 98 E CB 2.632 32.346 29.700 0.024 0.000 1.169 98 E HN 0.261 nan 8.360 nan 0.000 0.413 99 L N 4.086 125.313 121.223 0.007 0.000 2.281 99 L HA 0.250 4.590 4.340 -0.000 0.000 0.285 99 L C 0.935 177.806 176.870 0.003 0.000 1.074 99 L CA 0.449 55.288 54.840 -0.002 0.000 0.817 99 L CB 0.661 42.716 42.059 -0.006 0.000 1.168 99 L HN 0.779 nan 8.230 nan 0.000 0.434 100 I N 1.678 122.249 120.570 0.002 0.000 2.852 100 I HA -0.001 4.169 4.170 -0.000 0.000 0.264 100 I C -0.138 175.980 176.117 0.002 0.000 1.179 100 I CA 0.753 62.056 61.300 0.006 0.000 1.480 100 I CB 0.298 38.305 38.000 0.010 0.000 1.111 100 I HN 0.526 nan 8.210 nan 0.000 0.441 101 D N 0.911 121.308 120.400 -0.003 0.000 2.323 101 D HA 0.155 4.795 4.640 -0.000 0.000 0.242 101 D C -0.920 175.374 176.300 -0.009 0.000 1.347 101 D CA 0.108 54.105 54.000 -0.005 0.000 0.988 101 D CB 1.788 42.585 40.800 -0.005 0.000 1.314 101 D HN -0.199 nan 8.370 nan 0.000 0.564 102 S N 1.533 117.228 115.700 -0.007 0.000 2.532 102 S HA 0.479 4.949 4.470 -0.000 0.000 0.318 102 S C 0.434 175.030 174.600 -0.006 0.000 1.083 102 S CA -0.350 57.845 58.200 -0.009 0.000 1.131 102 S CB 0.618 63.814 63.200 -0.007 0.000 0.973 102 S HN 0.199 nan 8.310 nan 0.000 0.468 103 V N 2.863 122.772 119.914 -0.008 0.000 3.245 103 V HA 0.265 4.385 4.120 -0.000 0.000 0.246 103 V C 0.223 176.313 176.094 -0.007 0.000 1.487 103 V CA 0.240 62.536 62.300 -0.006 0.000 1.154 103 V CB -0.545 31.275 31.823 -0.005 0.000 0.971 103 V HN 0.862 nan 8.190 nan 0.000 0.443 104 D N 0.867 121.261 120.400 -0.009 0.000 9.601 104 D HA 0.132 4.772 4.640 -0.000 0.000 0.351 104 D C -0.453 175.842 176.300 -0.008 0.000 2.917 104 D CA 1.537 55.531 54.000 -0.010 0.000 2.218 104 D CB -0.313 40.482 40.800 -0.008 0.000 1.166 104 D HN 0.789 nan 8.370 nan 0.000 1.105 105 K N 0.000 120.395 120.400 -0.008 0.000 2.780 105 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 105 K CA 0.000 nan 56.287 nan 0.000 0.838 105 K CB 0.000 nan 32.500 nan 0.000 1.064 105 K HN 0.000 nan 8.250 nan 0.000 0.543