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 1nc7_1_C DATA FIRST_RESID 2 DATA SEQUENCE NGARKWFFPD GYIPNGKRGY LVSHESLCIX NTGDETAKIR ITFLFEDSKP DATA SEQUENCE VVHEVEISPX KSLHLRLDKL GIPKCKPYSI XAESNVPVVX QLSRLDVGKN DATA SEQUENCE HYTLXTTIGY WEEGS 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.510 175.510 0.000 0.000 1.280 2 N CA 0.000 53.042 53.050 -0.013 0.000 0.885 2 N CB 0.000 38.476 38.487 -0.019 0.000 1.341 3 G N 0.425 109.221 108.800 -0.006 0.000 2.422 3 G HA2 0.497 4.455 3.960 -0.003 0.000 0.607 3 G HA3 0.497 4.455 3.960 -0.003 0.000 0.607 3 G C -1.744 173.197 174.900 0.068 0.000 1.270 3 G CA -0.195 44.944 45.100 0.064 0.000 0.992 3 G HN 0.958 nan 8.290 nan 0.000 0.499 4 A N -1.088 121.862 122.820 0.216 0.000 2.515 4 A HA 0.870 5.188 4.320 -0.003 0.000 0.296 4 A C 0.776 178.469 177.584 0.182 0.000 1.094 4 A CA 0.025 52.102 52.037 0.067 0.000 0.718 4 A CB 1.560 20.408 19.000 -0.253 0.000 1.307 4 A HN 0.864 nan 8.150 nan 0.000 0.408 5 R N -0.192 120.343 120.500 0.059 0.000 2.246 5 R HA 0.104 4.442 4.340 -0.003 0.000 0.199 5 R C -0.347 175.995 176.300 0.070 0.000 0.984 5 R CA 0.788 56.942 56.100 0.089 0.000 1.015 5 R CB 0.110 30.440 30.300 0.050 0.000 0.930 5 R HN 0.548 nan 8.270 nan 0.000 0.475 6 K N -0.044 120.314 120.400 -0.071 0.000 2.443 6 K HA 0.264 4.582 4.320 -0.003 0.000 0.252 6 K C -1.538 174.808 176.600 -0.424 0.000 0.933 6 K CA -0.496 55.703 56.287 -0.145 0.000 0.792 6 K CB 1.930 34.410 32.500 -0.033 0.000 1.185 6 K HN -0.149 nan 8.250 nan 0.000 0.425 7 W N 2.321 123.427 121.300 -0.324 0.000 2.915 7 W HA 0.505 5.164 4.660 -0.003 0.000 0.337 7 W C -0.905 175.277 176.519 -0.562 0.000 1.102 7 W CA -0.434 56.776 57.345 -0.226 0.000 1.224 7 W CB 1.244 30.692 29.460 -0.020 0.000 1.416 7 W HN 0.375 nan 8.180 nan 0.000 0.503 8 F N 2.397 122.319 119.950 -0.046 0.000 2.556 8 F HA 0.595 5.121 4.527 -0.002 0.000 0.314 8 F C -0.884 174.674 175.800 -0.403 0.000 1.106 8 F CA -1.015 56.946 58.000 -0.066 0.000 0.911 8 F CB 1.374 40.415 39.000 0.068 0.000 1.190 8 F HN -0.031 nan 8.300 nan 0.000 0.448 9 F N 3.213 123.331 119.950 0.279 0.000 2.716 9 F HA 0.385 4.910 4.527 -0.003 0.000 0.354 9 F C -2.119 173.751 175.800 0.116 0.000 1.168 9 F CA -1.816 56.294 58.000 0.184 0.000 1.045 9 F CB 1.522 40.603 39.000 0.136 0.000 1.311 9 F HN 0.203 nan 8.300 nan 0.000 0.477 10 P HA -0.124 nan 4.420 nan 0.000 0.219 10 P C 0.110 177.444 177.300 0.057 0.000 1.150 10 P CA 1.162 64.325 63.100 0.105 0.000 0.814 10 P CB 0.307 32.033 31.700 0.044 0.000 0.787 11 D N 0.287 120.724 120.400 0.061 0.000 2.500 11 D HA 0.304 4.942 4.640 -0.003 0.000 0.219 11 D C -0.104 176.131 176.300 -0.108 0.000 1.137 11 D CA -0.314 53.675 54.000 -0.019 0.000 0.946 11 D CB -0.479 40.321 40.800 0.001 0.000 1.022 11 D HN -0.077 nan 8.370 nan 0.000 0.518 12 G N 2.180 110.774 108.800 -0.343 0.000 2.415 12 G HA2 0.515 4.473 3.960 -0.003 0.000 0.327 12 G HA3 0.515 4.473 3.960 -0.003 0.000 0.327 12 G C -1.634 172.756 174.900 -0.851 0.000 1.182 12 G CA -0.582 43.979 45.100 -0.898 0.000 0.924 12 G HN 0.318 nan 8.290 nan 0.000 0.470 13 Y N 1.819 121.780 120.300 -0.564 0.000 2.337 13 Y HA 0.364 4.913 4.550 -0.002 0.000 0.318 13 Y C -1.258 174.688 175.900 0.077 0.000 1.258 13 Y CA -0.973 57.057 58.100 -0.117 0.000 1.132 13 Y CB 1.121 39.531 38.460 -0.083 0.000 1.307 13 Y HN 0.520 nan 8.280 nan 0.000 0.428 14 I N 9.130 129.587 120.570 -0.189 0.000 2.306 14 I HA 0.350 4.519 4.170 -0.003 0.000 0.288 14 I C -2.306 173.610 176.117 -0.334 0.000 1.036 14 I CA -1.943 59.279 61.300 -0.129 0.000 1.221 14 I CB 1.089 39.073 38.000 -0.027 0.000 1.385 14 I HN 0.391 nan 8.210 nan 0.000 0.472 15 P HA 0.071 nan 4.420 nan 0.000 0.272 15 P C 0.056 177.343 177.300 -0.022 0.000 1.240 15 P CA -0.267 62.828 63.100 -0.008 0.000 0.791 15 P CB 0.513 32.299 31.700 0.144 0.000 0.978 16 N N -0.367 118.344 118.700 0.019 0.000 2.205 16 N HA 0.051 4.789 4.740 -0.003 0.000 0.201 16 N C 0.558 176.087 175.510 0.032 0.000 1.128 16 N CA -0.084 52.973 53.050 0.011 0.000 0.867 16 N CB -0.110 38.381 38.487 0.007 0.000 0.996 16 N HN 0.389 nan 8.380 nan 0.000 0.503 17 G N 0.470 109.306 108.800 0.059 0.000 2.527 17 G HA2 0.407 4.365 3.960 -0.003 0.000 0.248 17 G HA3 0.407 4.365 3.960 -0.003 0.000 0.248 17 G C -0.592 174.304 174.900 -0.006 0.000 1.231 17 G CA -0.274 44.853 45.100 0.045 0.000 0.838 17 G HN 0.213 nan 8.290 nan 0.000 0.570 18 K N -0.173 120.214 120.400 -0.021 0.000 2.509 18 K HA 0.593 4.911 4.320 -0.003 0.000 0.266 18 K C -0.785 175.794 176.600 -0.036 0.000 0.987 18 K CA -0.935 55.335 56.287 -0.028 0.000 0.868 18 K CB 2.924 35.414 32.500 -0.016 0.000 1.421 18 K HN 0.488 nan 8.250 nan 0.000 0.444 19 R N 0.912 121.399 120.500 -0.022 0.000 2.810 19 R HA 0.252 4.590 4.340 -0.003 0.000 0.280 19 R C 0.085 176.390 176.300 0.010 0.000 1.517 19 R CA 0.511 56.608 56.100 -0.004 0.000 1.063 19 R CB 0.659 30.969 30.300 0.017 0.000 1.275 19 R HN 0.911 nan 8.270 nan 0.000 0.464 20 G N 2.896 111.674 108.800 -0.038 0.000 2.596 20 G HA2 -0.434 3.524 3.960 -0.003 0.000 0.304 20 G HA3 -0.434 3.524 3.960 -0.003 0.000 0.304 20 G C 0.194 175.017 174.900 -0.128 0.000 1.189 20 G CA 0.766 45.803 45.100 -0.106 0.000 0.986 20 G HN 0.606 nan 8.290 nan 0.000 0.548 21 Y N 1.119 121.428 120.300 0.015 0.000 2.509 21 Y HA 0.334 4.882 4.550 -0.003 0.000 0.293 21 Y C 1.886 177.792 175.900 0.011 0.000 1.133 21 Y CA 0.656 58.761 58.100 0.009 0.000 1.283 21 Y CB -0.068 38.399 38.460 0.011 0.000 1.001 21 Y HN 0.282 nan 8.280 nan 0.000 0.555 22 L N 0.927 122.244 121.223 0.157 0.000 2.360 22 L HA 0.290 4.628 4.340 -0.003 0.000 0.276 22 L C -0.535 176.365 176.870 0.050 0.000 1.121 22 L CA -0.387 54.515 54.840 0.102 0.000 0.845 22 L CB 0.538 42.655 42.059 0.096 0.000 1.143 22 L HN -0.250 nan 8.230 nan 0.000 0.452 23 V N 1.946 121.901 119.914 0.069 0.000 2.588 23 V HA 0.264 4.382 4.120 -0.003 0.000 0.304 23 V C 0.124 176.302 176.094 0.140 0.000 1.042 23 V CA -0.693 61.645 62.300 0.064 0.000 0.877 23 V CB 2.008 33.858 31.823 0.045 0.000 0.996 23 V HN 0.788 nan 8.190 nan 0.000 0.425 24 S N 4.987 120.718 115.700 0.051 0.000 2.558 24 S HA 0.352 4.820 4.470 -0.003 0.000 0.288 24 S C -0.158 174.505 174.600 0.105 0.000 1.318 24 S CA -0.024 58.184 58.200 0.012 0.000 1.056 24 S CB -0.129 63.073 63.200 0.003 0.000 0.853 24 S HN 1.053 nan 8.310 nan 0.000 0.505 25 H N 0.333 119.387 119.070 -0.026 0.000 2.887 25 H HA 0.490 5.044 4.556 -0.003 0.000 0.290 25 H C -1.624 173.708 175.328 0.007 0.000 1.429 25 H CA -1.000 55.042 56.048 -0.010 0.000 1.137 25 H CB 0.765 30.517 29.762 -0.017 0.000 1.824 25 H HN 0.554 nan 8.280 nan 0.000 0.520 26 E N 0.579 120.853 120.200 0.125 0.000 2.293 26 E HA 0.478 4.827 4.350 -0.003 0.000 0.270 26 E C -1.159 175.538 176.600 0.162 0.000 0.879 26 E CA -0.992 55.446 56.400 0.064 0.000 0.756 26 E CB 2.706 32.465 29.700 0.098 0.000 1.208 26 E HN 0.464 nan 8.360 nan 0.000 0.428 27 S N 2.069 117.822 115.700 0.089 0.000 2.498 27 S HA 0.296 4.764 4.470 -0.003 0.000 0.317 27 S C -0.903 173.641 174.600 -0.094 0.000 1.090 27 S CA -0.646 57.588 58.200 0.058 0.000 1.089 27 S CB 0.677 63.940 63.200 0.106 0.000 0.997 27 S HN 0.338 nan 8.310 nan 0.000 0.470 28 L N 4.694 125.851 121.223 -0.109 0.000 2.268 28 L HA 0.478 4.816 4.340 -0.003 0.000 0.289 28 L C -0.855 175.880 176.870 -0.225 0.000 1.064 28 L CA -0.281 54.423 54.840 -0.226 0.000 0.824 28 L CB -0.467 41.496 42.059 -0.161 0.000 1.202 28 L HN 0.681 nan 8.230 nan 0.000 0.433 29 C N 6.199 125.308 119.300 -0.318 0.000 2.307 29 C HA 0.627 5.085 4.460 -0.003 0.000 0.340 29 C C 0.587 175.403 174.990 -0.289 0.000 1.275 29 C CA -0.798 57.994 59.018 -0.377 0.000 1.811 29 C CB -0.579 26.798 27.740 -0.604 0.000 2.372 29 C HN 0.761 nan 8.230 nan 0.000 0.531 33 T N -0.614 113.930 114.554 -0.017 0.000 3.122 33 T HA 0.377 4.726 4.350 -0.003 0.000 0.250 33 T C 0.972 175.668 174.700 -0.007 0.000 1.067 33 T CA 0.351 62.443 62.100 -0.014 0.000 0.966 33 T CB 0.073 68.931 68.868 -0.017 0.000 1.002 33 T HN 0.396 nan 8.240 nan 0.000 0.542 34 G N 1.548 110.346 108.800 -0.003 0.000 2.535 34 G HA2 0.408 4.366 3.960 -0.003 0.000 0.282 34 G HA3 0.408 4.366 3.960 -0.003 0.000 0.282 34 G C 0.321 175.222 174.900 0.000 0.000 1.350 34 G CA -0.034 45.066 45.100 0.001 0.000 1.039 34 G HN 0.359 nan 8.290 nan 0.000 0.509 35 D N -1.998 118.403 120.400 0.002 0.000 2.379 35 D HA 0.049 4.687 4.640 -0.003 0.000 0.208 35 D C 0.593 176.895 176.300 0.003 0.000 1.065 35 D CA 0.075 54.076 54.000 0.002 0.000 0.848 35 D CB 0.434 41.236 40.800 0.002 0.000 0.949 35 D HN 0.465 nan 8.370 nan 0.000 0.509 36 E N 0.196 120.399 120.200 0.005 0.000 2.212 36 E HA 0.308 4.656 4.350 -0.003 0.000 0.268 36 E C -0.759 175.846 176.600 0.007 0.000 0.902 36 E CA -0.621 55.782 56.400 0.006 0.000 0.779 36 E CB 1.358 31.064 29.700 0.009 0.000 1.172 36 E HN -0.181 nan 8.360 nan 0.000 0.409 37 T N 1.958 116.516 114.554 0.007 0.000 2.934 37 T HA 0.213 4.561 4.350 -0.003 0.000 0.306 37 T C -0.208 174.499 174.700 0.011 0.000 1.042 37 T CA 0.142 62.247 62.100 0.007 0.000 1.145 37 T CB 0.683 69.555 68.868 0.007 0.000 0.982 37 T HN 0.481 nan 8.240 nan 0.000 0.544 38 A N 4.111 126.937 122.820 0.011 0.000 2.274 38 A HA 0.477 4.795 4.320 -0.003 0.000 0.309 38 A C 0.132 177.727 177.584 0.017 0.000 1.226 38 A CA -0.731 51.316 52.037 0.015 0.000 0.853 38 A CB 0.419 19.427 19.000 0.014 0.000 1.146 38 A HN 0.789 nan 8.150 nan 0.000 0.518 39 K N 2.813 123.225 120.400 0.021 0.000 2.263 39 K HA 0.535 4.853 4.320 -0.003 0.000 0.272 39 K C -1.199 175.417 176.600 0.026 0.000 1.033 39 K CA 0.116 56.417 56.287 0.023 0.000 0.884 39 K CB 1.258 33.771 32.500 0.021 0.000 1.107 39 K HN 0.650 nan 8.250 nan 0.000 0.460 40 I N 2.727 123.314 120.570 0.027 0.000 2.406 40 I HA 0.335 4.503 4.170 -0.003 0.000 0.290 40 I C -0.026 176.110 176.117 0.031 0.000 0.999 40 I CA -0.885 60.432 61.300 0.028 0.000 1.124 40 I CB 1.709 39.722 38.000 0.023 0.000 1.289 40 I HN 0.401 nan 8.210 nan 0.000 0.441 41 R N 7.241 127.755 120.500 0.023 0.000 2.229 41 R HA 0.590 4.929 4.340 -0.003 0.000 0.328 41 R C -1.222 175.076 176.300 -0.004 0.000 1.009 41 R CA -0.480 55.635 56.100 0.024 0.000 0.864 41 R CB 0.784 31.095 30.300 0.018 0.000 1.085 41 R HN 0.629 nan 8.270 nan 0.000 0.453 42 I N 4.078 124.653 120.570 0.007 0.000 2.355 42 I HA 0.200 4.369 4.170 -0.003 0.000 0.288 42 I C -0.209 175.816 176.117 -0.154 0.000 0.999 42 I CA -0.530 60.701 61.300 -0.114 0.000 1.163 42 I CB 2.081 40.008 38.000 -0.121 0.000 1.316 42 I HN 0.490 nan 8.210 nan 0.000 0.454 43 T N 6.329 120.747 114.554 -0.227 0.000 2.767 43 T HA 0.498 4.846 4.350 -0.003 0.000 0.284 43 T C -0.474 174.046 174.700 -0.301 0.000 0.973 43 T CA -0.218 61.805 62.100 -0.129 0.000 0.996 43 T CB 0.446 69.292 68.868 -0.037 0.000 0.927 43 T HN 0.103 nan 8.240 nan 0.000 0.456 44 F N 3.056 123.012 119.950 0.010 0.000 2.427 44 F HA 0.516 5.041 4.527 -0.003 0.000 0.346 44 F C 0.176 175.796 175.800 -0.301 0.000 1.120 44 F CA -1.015 56.887 58.000 -0.164 0.000 1.033 44 F CB 0.886 39.731 39.000 -0.257 0.000 1.126 44 F HN 0.203 nan 8.300 nan 0.000 0.462 45 L N 3.879 124.984 121.223 -0.197 0.000 2.331 45 L HA 0.590 4.928 4.340 -0.003 0.000 0.275 45 L C -0.814 175.813 176.870 -0.405 0.000 1.022 45 L CA -0.684 54.063 54.840 -0.155 0.000 0.812 45 L CB 1.471 43.537 42.059 0.012 0.000 1.257 45 L HN 0.464 nan 8.230 nan 0.000 0.435 46 F N -0.424 119.645 119.950 0.199 0.000 2.661 46 F HA 0.356 4.881 4.527 -0.003 0.000 0.347 46 F C 1.327 177.210 175.800 0.137 0.000 1.086 46 F CA -0.676 57.436 58.000 0.188 0.000 1.016 46 F CB 1.062 40.153 39.000 0.153 0.000 1.368 46 F HN 0.454 nan 8.300 nan 0.000 0.505 47 E N -0.236 120.162 120.200 0.331 0.000 2.112 47 E HA -0.068 4.280 4.350 -0.003 0.000 0.190 47 E C -0.241 176.456 176.600 0.163 0.000 0.979 47 E CA 1.177 57.695 56.400 0.197 0.000 0.814 47 E CB 0.181 29.979 29.700 0.163 0.000 0.762 47 E HN 0.482 nan 8.360 nan 0.000 0.460 48 D N -0.155 120.348 120.400 0.172 0.000 2.692 48 D HA 0.213 4.851 4.640 -0.003 0.000 0.290 48 D C -0.717 175.642 176.300 0.099 0.000 1.455 48 D CA 0.106 54.174 54.000 0.114 0.000 0.796 48 D CB 1.187 42.034 40.800 0.079 0.000 1.131 48 D HN -0.135 nan 8.370 nan 0.000 0.467 49 S N 0.084 115.875 115.700 0.151 0.000 2.627 49 S HA 0.386 4.854 4.470 -0.003 0.000 0.283 49 S C -0.156 174.559 174.600 0.193 0.000 1.127 49 S CA -0.867 57.388 58.200 0.092 0.000 0.863 49 S CB 2.789 65.938 63.200 -0.087 0.000 1.121 49 S HN -0.121 nan 8.310 nan 0.000 0.479 50 K N 1.400 121.883 120.400 0.139 0.000 2.138 50 K HA 0.414 4.732 4.320 -0.003 0.000 0.251 50 K C -2.543 174.232 176.600 0.293 0.000 1.015 50 K CA -1.915 54.476 56.287 0.173 0.000 0.917 50 K CB -0.288 32.273 32.500 0.102 0.000 1.021 50 K HN 0.315 nan 8.250 nan 0.000 0.485 51 P HA 0.109 nan 4.420 nan 0.000 0.270 51 P C -0.811 176.666 177.300 0.295 0.000 1.223 51 P CA -0.330 62.948 63.100 0.297 0.000 0.785 51 P CB 0.561 32.368 31.700 0.178 0.000 0.923 52 V N 2.360 122.503 119.914 0.381 0.000 2.588 52 V HA 0.356 4.474 4.120 -0.003 0.000 0.304 52 V C -0.238 176.061 176.094 0.342 0.000 1.042 52 V CA -0.615 61.875 62.300 0.316 0.000 0.877 52 V CB 2.280 34.329 31.823 0.377 0.000 0.996 52 V HN 0.199 nan 8.190 nan 0.000 0.425 53 V N 4.118 124.135 119.914 0.171 0.000 2.495 53 V HA 0.581 4.699 4.120 -0.003 0.000 0.298 53 V C -0.705 175.413 176.094 0.039 0.000 1.031 53 V CA -0.617 61.779 62.300 0.159 0.000 0.871 53 V CB 1.727 33.596 31.823 0.076 0.000 0.988 53 V HN 0.947 nan 8.190 nan 0.000 0.432 54 H N 1.597 120.775 119.070 0.180 0.000 2.710 54 H HA 0.718 5.272 4.556 -0.003 0.000 0.361 54 H C -0.668 174.713 175.328 0.089 0.000 1.175 54 H CA -0.686 55.450 56.048 0.146 0.000 1.206 54 H CB 1.823 31.717 29.762 0.221 0.000 1.750 54 H HN 0.648 nan 8.280 nan 0.000 0.553 55 E N 0.786 121.100 120.200 0.191 0.000 2.293 55 E HA 0.521 4.870 4.350 -0.003 0.000 0.270 55 E C -1.222 175.437 176.600 0.099 0.000 0.879 55 E CA -0.976 55.489 56.400 0.109 0.000 0.756 55 E CB 2.915 32.654 29.700 0.064 0.000 1.208 55 E HN 0.360 nan 8.360 nan 0.000 0.428 56 V N -1.050 118.906 119.914 0.069 0.000 3.159 56 V HA 0.658 4.776 4.120 -0.003 0.000 0.308 56 V C -0.939 175.175 176.094 0.033 0.000 1.190 56 V CA -0.807 61.523 62.300 0.050 0.000 1.037 56 V CB 2.278 34.127 31.823 0.045 0.000 1.060 56 V HN 0.679 nan 8.190 nan 0.000 0.437 57 E N 1.022 121.237 120.200 0.024 0.000 2.317 57 E HA 0.711 5.059 4.350 -0.003 0.000 0.270 57 E C -1.541 175.066 176.600 0.011 0.000 0.885 57 E CA -0.726 55.684 56.400 0.017 0.000 0.760 57 E CB 3.152 32.861 29.700 0.016 0.000 1.227 57 E HN 0.847 nan 8.360 nan 0.000 0.434 58 I N 1.424 121.998 120.570 0.007 0.000 2.512 58 I HA 0.290 4.458 4.170 -0.003 0.000 0.287 58 I C -0.777 175.341 176.117 0.001 0.000 1.069 58 I CA -0.307 60.994 61.300 0.002 0.000 1.056 58 I CB 1.564 39.560 38.000 -0.006 0.000 1.229 58 I HN 0.452 nan 8.210 nan 0.000 0.429 59 S N 7.543 123.243 115.700 0.001 0.000 2.589 59 S HA 0.303 4.772 4.470 -0.003 0.000 0.265 59 S C -2.297 172.302 174.600 -0.002 0.000 1.342 59 S CA -0.607 57.593 58.200 0.000 0.000 1.005 59 S CB 0.403 63.603 63.200 -0.001 0.000 0.909 59 S HN 0.503 nan 8.310 nan 0.000 0.555 63 S N 0.527 116.234 115.700 0.013 0.000 2.621 63 S HA 0.829 5.297 4.470 -0.003 0.000 0.302 63 S C -1.463 173.176 174.600 0.066 0.000 1.093 63 S CA -0.661 57.567 58.200 0.047 0.000 1.017 63 S CB 0.790 64.040 63.200 0.085 0.000 1.077 63 S HN 0.427 nan 8.310 nan 0.000 0.517 64 L N 3.744 125.031 121.223 0.107 0.000 2.541 64 L HA 0.512 4.850 4.340 -0.003 0.000 0.266 64 L C -1.931 175.033 176.870 0.157 0.000 0.966 64 L CA -0.118 54.782 54.840 0.101 0.000 0.871 64 L CB 1.525 43.601 42.059 0.027 0.000 1.232 64 L HN 0.795 nan 8.230 nan 0.000 0.408 65 H N 5.021 124.067 119.070 -0.040 0.000 2.746 65 H HA 0.465 5.020 4.556 -0.003 0.000 0.269 65 H C -0.607 174.700 175.328 -0.034 0.000 1.248 65 H CA -0.424 55.602 56.048 -0.037 0.000 1.258 65 H CB 0.899 30.645 29.762 -0.026 0.000 1.441 65 H HN 0.500 nan 8.280 nan 0.000 0.508 66 L N 3.715 124.960 121.223 0.036 0.000 2.369 66 L HA 0.231 4.569 4.340 -0.003 0.000 0.279 66 L C -0.002 176.880 176.870 0.020 0.000 1.108 66 L CA -0.217 54.634 54.840 0.018 0.000 0.852 66 L CB 0.212 42.273 42.059 0.002 0.000 1.169 66 L HN 0.372 nan 8.230 nan 0.000 0.452 67 R N 6.347 126.850 120.500 0.006 0.000 2.291 67 R HA 0.144 4.482 4.340 -0.003 0.000 0.333 67 R C 0.829 177.123 176.300 -0.009 0.000 1.082 67 R CA -0.067 56.031 56.100 -0.004 0.000 0.948 67 R CB 0.359 30.618 30.300 -0.068 0.000 1.009 67 R HN 0.813 nan 8.270 nan 0.000 0.460 68 L N 1.745 122.985 121.223 0.028 0.000 2.376 68 L HA -0.136 4.202 4.340 -0.003 0.000 0.219 68 L C 1.499 178.318 176.870 -0.085 0.000 1.133 68 L CA 0.926 55.758 54.840 -0.014 0.000 0.816 68 L CB -0.229 41.889 42.059 0.098 0.000 0.933 68 L HN 0.524 nan 8.230 nan 0.000 0.449 69 D N -0.530 119.855 120.400 -0.025 0.000 2.349 69 D HA -0.112 4.527 4.640 -0.003 0.000 0.224 69 D C 0.999 177.254 176.300 -0.074 0.000 1.029 69 D CA 0.433 54.408 54.000 -0.041 0.000 0.879 69 D CB 0.064 40.877 40.800 0.021 0.000 0.906 69 D HN 0.189 nan 8.370 nan 0.000 0.528 70 K N 0.485 120.832 120.400 -0.089 0.000 2.514 70 K HA 0.283 4.602 4.320 -0.003 0.000 0.207 70 K C 0.955 177.493 176.600 -0.104 0.000 1.035 70 K CA -0.172 56.066 56.287 -0.081 0.000 1.113 70 K CB 0.951 33.414 32.500 -0.062 0.000 0.846 70 K HN 0.247 nan 8.250 nan 0.000 0.491 71 L N -0.603 120.512 121.223 -0.179 0.000 2.808 71 L HA 0.225 4.563 4.340 -0.003 0.000 0.246 71 L C 0.871 177.654 176.870 -0.145 0.000 1.153 71 L CA 0.092 54.785 54.840 -0.246 0.000 0.956 71 L CB 0.364 42.050 42.059 -0.622 0.000 1.270 71 L HN 0.360 nan 8.230 nan 0.000 0.528 72 G N 0.712 109.441 108.800 -0.119 0.000 2.159 72 G HA2 -0.234 3.724 3.960 -0.003 0.000 0.256 72 G HA3 -0.234 3.724 3.960 -0.003 0.000 0.256 72 G C 0.293 175.117 174.900 -0.128 0.000 0.977 72 G CA -0.379 44.672 45.100 -0.082 0.000 0.652 72 G HN 0.156 nan 8.290 nan 0.000 0.531 73 I N 1.660 122.098 120.570 -0.220 0.000 2.556 73 I HA 0.216 4.385 4.170 -0.003 0.000 0.284 73 I C -1.483 174.538 176.117 -0.159 0.000 1.114 73 I CA -2.466 58.683 61.300 -0.252 0.000 1.418 73 I CB 0.072 37.783 38.000 -0.480 0.000 1.394 73 I HN -0.096 nan 8.210 nan 0.000 0.552 74 P HA 0.088 nan 4.420 nan 0.000 0.265 74 P C -0.275 176.982 177.300 -0.071 0.000 1.193 74 P CA -0.049 62.994 63.100 -0.095 0.000 0.765 74 P CB 0.484 32.119 31.700 -0.107 0.000 0.823 75 K N 1.456 121.806 120.400 -0.083 0.000 2.219 75 K HA 0.151 4.469 4.320 -0.003 0.000 0.258 75 K C 0.158 176.662 176.600 -0.159 0.000 1.008 75 K CA -0.349 55.864 56.287 -0.123 0.000 0.928 75 K CB 0.144 32.586 32.500 -0.096 0.000 0.983 75 K HN 0.526 nan 8.250 nan 0.000 0.484 76 C N 1.055 120.124 119.300 -0.384 0.000 4.268 76 C HA -0.133 4.325 4.460 -0.003 0.000 0.299 76 C C 0.198 175.164 174.990 -0.040 0.000 1.429 76 C CA 0.708 59.479 59.018 -0.411 0.000 2.018 76 C CB -2.207 25.512 27.740 -0.034 0.000 1.277 76 C HN 0.780 nan 8.230 nan 0.000 0.767 77 K N 1.238 121.620 120.400 -0.030 0.000 2.579 77 K HA 0.404 4.722 4.320 -0.003 0.000 0.250 77 K C -2.351 174.528 176.600 0.465 0.000 0.952 77 K CA -1.420 55.017 56.287 0.251 0.000 0.857 77 K CB 1.795 34.409 32.500 0.191 0.000 1.123 77 K HN 0.092 nan 8.250 nan 0.000 0.433 78 P HA 0.012 nan 4.420 nan 0.000 0.268 78 P C -1.350 176.202 177.300 0.421 0.000 1.205 78 P CA 0.312 63.655 63.100 0.405 0.000 0.771 78 P CB 0.170 32.016 31.700 0.243 0.000 0.858 79 Y N -1.320 119.089 120.300 0.181 0.000 2.764 79 Y HA 0.732 5.280 4.550 -0.003 0.000 0.331 79 Y C -1.131 174.785 175.900 0.026 0.000 1.280 79 Y CA -1.148 56.944 58.100 -0.014 0.000 1.065 79 Y CB 0.392 38.726 38.460 -0.211 0.000 1.319 79 Y HN 0.279 nan 8.280 nan 0.000 0.453 80 S N 0.648 116.458 115.700 0.183 0.000 2.595 80 S HA 0.794 5.262 4.470 -0.003 0.000 0.281 80 S C -1.045 173.683 174.600 0.213 0.000 1.117 80 S CA -0.729 57.563 58.200 0.154 0.000 0.873 80 S CB 1.671 64.931 63.200 0.100 0.000 1.108 80 S HN 0.619 nan 8.310 nan 0.000 0.477 84 E N 1.035 121.208 120.200 -0.045 0.000 2.191 84 E HA 0.580 4.928 4.350 -0.003 0.000 0.263 84 E C -0.639 175.979 176.600 0.031 0.000 0.881 84 E CA -0.540 55.854 56.400 -0.010 0.000 0.757 84 E CB 2.135 31.823 29.700 -0.020 0.000 1.147 84 E HN 0.538 nan 8.360 nan 0.000 0.414 85 S N 1.473 117.210 115.700 0.062 0.000 2.578 85 S HA 0.177 4.645 4.470 -0.003 0.000 0.301 85 S C 0.668 175.298 174.600 0.050 0.000 1.091 85 S CA -0.634 57.602 58.200 0.061 0.000 1.032 85 S CB 0.713 63.966 63.200 0.089 0.000 1.064 85 S HN 0.718 nan 8.310 nan 0.000 0.508 86 N N 1.375 120.098 118.700 0.039 0.000 2.457 86 N HA 0.026 4.765 4.740 -0.003 0.000 0.180 86 N C 0.316 175.846 175.510 0.034 0.000 1.050 86 N CA 0.411 53.480 53.050 0.032 0.000 0.906 86 N CB -0.051 38.451 38.487 0.025 0.000 0.968 86 N HN 0.370 nan 8.380 nan 0.000 0.445 87 V N -4.300 115.639 119.914 0.040 0.000 3.040 87 V HA 0.607 4.725 4.120 -0.003 0.000 0.312 87 V C -3.060 173.070 176.094 0.060 0.000 1.115 87 V CA -2.904 59.420 62.300 0.040 0.000 0.998 87 V CB 1.812 33.653 31.823 0.029 0.000 1.042 87 V HN -0.220 nan 8.190 nan 0.000 0.433 88 P HA 0.389 nan 4.420 nan 0.000 0.268 88 P C -0.450 176.905 177.300 0.091 0.000 1.204 88 P CA 0.312 63.465 63.100 0.089 0.000 0.768 88 P CB 0.872 32.607 31.700 0.058 0.000 0.842 89 V N 0.943 120.952 119.914 0.159 0.000 3.181 89 V HA 0.746 4.864 4.120 -0.003 0.000 0.307 89 V C -0.631 175.488 176.094 0.042 0.000 1.310 89 V CA -0.808 61.525 62.300 0.055 0.000 1.067 89 V CB 1.907 33.721 31.823 -0.014 0.000 1.081 89 V HN 0.203 nan 8.190 nan 0.000 0.453 93 L N 2.079 123.093 121.223 -0.349 0.000 2.333 93 L HA 0.764 5.102 4.340 -0.003 0.000 0.280 93 L C -1.517 175.258 176.870 -0.159 0.000 1.004 93 L CA 0.177 54.734 54.840 -0.472 0.000 0.820 93 L CB 2.196 43.765 42.059 -0.816 0.000 1.247 93 L HN 0.610 nan 8.230 nan 0.000 0.416 94 S N 4.562 120.183 115.700 -0.131 0.000 2.542 94 S HA 0.704 5.172 4.470 -0.003 0.000 0.293 94 S C -0.979 173.574 174.600 -0.079 0.000 1.089 94 S CA -0.747 57.413 58.200 -0.068 0.000 0.961 94 S CB 2.099 65.270 63.200 -0.048 0.000 1.062 94 S HN 0.645 nan 8.310 nan 0.000 0.483 95 R N 1.614 122.068 120.500 -0.078 0.000 2.599 95 R HA 0.638 4.976 4.340 -0.003 0.000 0.295 95 R C -1.873 174.320 176.300 -0.177 0.000 0.963 95 R CA -0.802 55.227 56.100 -0.120 0.000 0.883 95 R CB 0.968 31.241 30.300 -0.044 0.000 1.171 95 R HN 0.540 nan 8.270 nan 0.000 0.450 96 L N 3.911 124.926 121.223 -0.346 0.000 2.298 96 L HA 0.421 4.760 4.340 -0.003 0.000 0.284 96 L C -1.361 175.357 176.870 -0.254 0.000 1.013 96 L CA -0.198 54.424 54.840 -0.364 0.000 0.824 96 L CB 1.566 43.279 42.059 -0.576 0.000 1.221 96 L HN 0.574 nan 8.230 nan 0.000 0.418 97 D N 4.404 124.723 120.400 -0.134 0.000 2.441 97 D HA 0.403 5.041 4.640 -0.003 0.000 0.231 97 D C -1.396 174.874 176.300 -0.051 0.000 1.073 97 D CA 0.068 54.076 54.000 0.014 0.000 0.850 97 D CB 1.638 42.516 40.800 0.131 0.000 1.062 97 D HN 0.397 nan 8.370 nan 0.000 0.524 98 V N 2.866 122.656 119.914 -0.206 0.000 2.962 98 V HA 0.987 5.106 4.120 -0.003 0.000 0.313 98 V C -0.081 175.655 176.094 -0.596 0.000 1.099 98 V CA -0.009 61.986 62.300 -0.509 0.000 0.971 98 V CB 1.758 33.321 31.823 -0.433 0.000 1.028 98 V HN 0.628 nan 8.190 nan 0.000 0.430 99 G N 3.115 111.419 108.800 -0.828 0.000 2.682 99 G HA2 0.298 4.257 3.960 -0.003 0.000 0.303 99 G HA3 0.298 4.257 3.960 -0.003 0.000 0.303 99 G C -0.081 174.721 174.900 -0.163 0.000 1.341 99 G CA 0.127 45.008 45.100 -0.364 0.000 0.784 99 G HN 0.858 nan 8.290 nan 0.000 0.497 100 K N -0.589 119.801 120.400 -0.016 0.000 2.063 100 K HA -0.059 4.259 4.320 -0.003 0.000 0.208 100 K C 0.755 177.380 176.600 0.043 0.000 1.048 100 K CA 1.676 57.974 56.287 0.019 0.000 0.928 100 K CB -0.042 32.480 32.500 0.037 0.000 0.713 100 K HN 0.356 nan 8.250 nan 0.000 0.442 101 N N 0.366 119.126 118.700 0.100 0.000 2.282 101 N HA 0.019 4.758 4.740 -0.003 0.000 0.240 101 N C -0.896 174.738 175.510 0.207 0.000 1.182 101 N CA -0.043 53.084 53.050 0.128 0.000 0.874 101 N CB 0.752 39.310 38.487 0.118 0.000 1.126 101 N HN 0.430 nan 8.380 nan 0.000 0.516 102 H N -2.114 117.006 119.070 0.083 0.000 3.017 102 H HA 0.330 4.885 4.556 -0.002 0.000 0.346 102 H C -1.932 173.500 175.328 0.173 0.000 1.286 102 H CA -0.664 55.446 56.048 0.103 0.000 1.120 102 H CB 1.417 31.220 29.762 0.068 0.000 1.860 102 H HN 0.022 nan 8.280 nan 0.000 0.542 103 Y N 1.142 121.475 120.300 0.054 0.000 2.264 103 Y HA 0.357 4.906 4.550 -0.003 0.000 0.321 103 Y C -1.674 174.264 175.900 0.063 0.000 1.199 103 Y CA -0.150 57.946 58.100 -0.006 0.000 1.175 103 Y CB 1.760 40.208 38.460 -0.021 0.000 1.213 103 Y HN 1.074 nan 8.280 nan 0.000 0.414 104 T N 6.454 121.128 114.554 0.201 0.000 2.916 104 T HA 0.714 5.063 4.350 -0.003 0.000 0.305 104 T C -1.554 173.188 174.700 0.070 0.000 1.119 104 T CA -0.357 61.855 62.100 0.187 0.000 1.008 104 T CB 1.184 70.141 68.868 0.150 0.000 1.129 104 T HN 0.610 nan 8.240 nan 0.000 0.480 108 T N 2.292 116.929 114.554 0.138 0.000 2.957 108 T HA 0.568 4.916 4.350 -0.003 0.000 0.336 108 T C -1.192 173.696 174.700 0.314 0.000 1.462 108 T CA -0.477 61.746 62.100 0.204 0.000 1.073 108 T CB 1.112 70.111 68.868 0.219 0.000 1.319 108 T HN 0.721 nan 8.240 nan 0.000 0.485 109 I N 3.410 124.160 120.570 0.298 0.000 2.779 109 I HA 0.602 4.771 4.170 -0.003 0.000 0.285 109 I C 1.039 177.447 176.117 0.485 0.000 1.134 109 I CA 0.595 62.120 61.300 0.376 0.000 1.398 109 I CB 0.814 39.016 38.000 0.337 0.000 1.404 109 I HN 0.743 nan 8.210 nan 0.000 0.587 110 G N 4.670 113.793 108.800 0.539 0.000 2.557 110 G HA2 0.207 4.165 3.960 -0.003 0.000 0.292 110 G HA3 0.207 4.165 3.960 -0.003 0.000 0.292 110 G C -1.359 173.738 174.900 0.328 0.000 1.237 110 G CA -0.445 44.652 45.100 -0.005 0.000 0.978 110 G HN 0.652 nan 8.290 nan 0.000 0.498 111 Y N 0.071 120.330 120.300 -0.070 0.000 2.299 111 Y HA 0.524 5.073 4.550 -0.002 0.000 0.326 111 Y C -0.400 175.399 175.900 -0.168 0.000 1.164 111 Y CA -1.385 56.596 58.100 -0.198 0.000 1.234 111 Y CB 0.764 39.067 38.460 -0.262 0.000 1.219 111 Y HN 0.649 nan 8.280 nan 0.000 0.497 112 W N 4.679 125.177 121.300 -1.337 0.000 2.975 112 W HA 0.762 5.421 4.660 -0.002 0.000 0.342 112 W C -1.863 173.934 176.519 -1.205 0.000 1.168 112 W CA -1.076 55.405 57.345 -1.440 0.000 1.141 112 W CB 0.843 29.206 29.460 -1.828 0.000 1.445 112 W HN 0.717 nan 8.180 nan 0.000 0.560 113 E N 0.035 119.937 120.200 -0.497 0.000 2.423 113 E HA 0.397 4.745 4.350 -0.003 0.000 0.280 113 E C -0.775 175.766 176.600 -0.098 0.000 1.030 113 E CA -1.234 55.011 56.400 -0.260 0.000 0.812 113 E CB 1.613 31.200 29.700 -0.189 0.000 1.313 113 E HN 0.558 nan 8.360 nan 0.000 0.456 114 E N -0.641 119.537 120.200 -0.038 0.000 2.358 114 E HA -0.137 4.211 4.350 -0.003 0.000 0.246 114 E C -1.294 175.303 176.600 -0.005 0.000 1.127 114 E CA 1.232 57.627 56.400 -0.008 0.000 0.726 114 E CB -1.328 28.375 29.700 0.004 0.000 1.272 114 E HN 0.859 nan 8.360 nan 0.000 0.390 115 G N 0.185 108.990 108.800 0.010 0.000 2.524 115 G HA2 0.634 4.593 3.960 -0.003 0.000 0.310 115 G HA3 0.634 4.593 3.960 -0.003 0.000 0.310 115 G C -0.174 174.732 174.900 0.011 0.000 1.279 115 G CA -0.072 45.029 45.100 0.002 0.000 0.974 115 G HN 0.173 nan 8.290 nan 0.000 0.484 116 S N 0.000 115.699 115.700 -0.001 0.000 2.498 116 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 116 S CA 0.000 58.201 58.200 0.002 0.000 1.107 116 S CB 0.000 63.200 63.200 0.000 0.000 0.593 116 S HN 0.000 nan 8.310 nan 0.000 0.517