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 3e6q_1_H DATA FIRST_RESID -4 DATA SEQUENCE LYFQGXPHLV IEATANLRLE TSPGELLEQA NAALFASGQF GEADIKSRFV DATA SEQUENCE TLEAYRQGTA AVERAYLHAC LSILDGRDAA TRQALGESLC EVLAGAVAGG DATA SEQUENCE GEEGVQVSVE VREXERASYA KRVVAR 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 -4 L HA 0.000 nan 4.340 nan 0.000 0.249 -4 L C 0.000 176.675 176.870 -0.326 0.000 1.165 -4 L CA 0.000 54.657 54.840 -0.305 0.000 0.813 -4 L CB 0.000 41.989 42.059 -0.117 0.000 0.961 -3 Y N 5.372 125.788 120.300 0.193 0.000 2.360 -3 Y HA 0.785 5.336 4.550 0.002 0.000 0.337 -3 Y C -0.243 175.852 175.900 0.326 0.000 1.039 -3 Y CA -0.550 57.683 58.100 0.221 0.000 1.109 -3 Y CB 1.622 40.151 38.460 0.114 0.000 1.201 -3 Y HN 0.493 nan 8.280 nan 0.000 0.458 -2 F N -0.928 119.130 119.950 0.181 0.000 2.654 -2 F HA 0.471 4.998 4.527 -0.000 0.000 0.308 -2 F C 0.057 175.942 175.800 0.140 0.000 1.108 -2 F CA -1.083 56.997 58.000 0.135 0.000 0.957 -2 F CB 1.593 40.645 39.000 0.086 0.000 1.309 -2 F HN 0.393 nan 8.300 nan 0.000 0.446 -1 Q N 2.094 121.930 119.800 0.060 0.000 2.137 -1 Q HA 0.336 4.677 4.340 0.001 0.000 0.198 -1 Q C 1.057 177.015 176.000 -0.070 0.000 0.960 -1 Q CA 1.062 56.851 55.803 -0.023 0.000 0.847 -1 Q CB -0.109 28.688 28.738 0.097 0.000 0.915 -1 Q HN 1.196 nan 8.270 nan 0.000 0.448 3 H N 0.496 119.503 119.070 -0.105 0.000 2.459 3 H HA 0.580 5.137 4.556 0.001 0.000 0.332 3 H C -0.810 174.480 175.328 -0.063 0.000 1.094 3 H CA -0.514 55.505 56.048 -0.049 0.000 1.224 3 H CB 2.595 32.360 29.762 0.005 0.000 1.449 3 H HN 0.265 nan 8.280 nan 0.000 0.484 4 L N 4.128 125.384 121.223 0.054 0.000 2.381 4 L HA 0.375 4.715 4.340 0.001 0.000 0.274 4 L C -1.341 175.550 176.870 0.034 0.000 0.988 4 L CA -0.640 54.209 54.840 0.014 0.000 0.824 4 L CB 1.596 43.643 42.059 -0.021 0.000 1.263 4 L HN 0.291 nan 8.230 nan 0.000 0.410 5 V N 6.566 126.487 119.914 0.010 0.000 2.409 5 V HA 0.516 4.637 4.120 0.001 0.000 0.291 5 V C -0.044 176.027 176.094 -0.040 0.000 1.020 5 V CA -0.420 61.882 62.300 0.002 0.000 0.848 5 V CB 1.590 33.416 31.823 0.005 0.000 0.990 5 V HN 0.613 nan 8.190 nan 0.000 0.430 6 I N 4.272 124.818 120.570 -0.040 0.000 2.354 6 I HA 0.499 4.670 4.170 0.001 0.000 0.292 6 I C -0.077 175.867 176.117 -0.289 0.000 0.989 6 I CA -0.389 60.855 61.300 -0.094 0.000 1.188 6 I CB 1.746 39.777 38.000 0.053 0.000 1.342 6 I HN 0.614 nan 8.210 nan 0.000 0.457 7 E N 5.107 125.170 120.200 -0.228 0.000 2.187 7 E HA 0.732 5.083 4.350 0.001 0.000 0.268 7 E C -1.015 175.404 176.600 -0.301 0.000 0.896 7 E CA -0.784 55.442 56.400 -0.289 0.000 0.766 7 E CB 2.437 32.104 29.700 -0.054 0.000 1.142 7 E HN 0.672 nan 8.360 nan 0.000 0.408 8 A N 1.992 124.528 122.820 -0.473 0.000 2.371 8 A HA 0.538 4.858 4.320 0.001 0.000 0.311 8 A C -0.010 177.320 177.584 -0.424 0.000 1.068 8 A CA -0.871 50.960 52.037 -0.343 0.000 0.744 8 A CB 1.031 19.929 19.000 -0.169 0.000 1.239 8 A HN 0.617 nan 8.150 nan 0.000 0.435 9 T N 0.053 114.224 114.554 -0.638 0.000 2.926 9 T HA 0.411 4.762 4.350 0.001 0.000 0.307 9 T C 1.367 175.722 174.700 -0.575 0.000 1.059 9 T CA 0.112 61.636 62.100 -0.959 0.000 1.122 9 T CB 1.133 69.026 68.868 -1.626 0.000 0.972 9 T HN 1.445 nan 8.240 nan 0.000 0.545 10 A N 2.839 125.391 122.820 -0.447 0.000 2.024 10 A HA -0.153 4.168 4.320 0.001 0.000 0.220 10 A C 2.173 179.720 177.584 -0.061 0.000 1.164 10 A CA 1.555 53.531 52.037 -0.102 0.000 0.643 10 A CB -0.891 18.162 19.000 0.088 0.000 0.806 10 A HN 0.978 nan 8.150 nan 0.000 0.451 11 N N -0.511 118.123 118.700 -0.111 0.000 2.461 11 N HA 0.057 4.797 4.740 0.001 0.000 0.188 11 N C 0.145 175.621 175.510 -0.058 0.000 1.134 11 N CA -0.016 53.018 53.050 -0.025 0.000 0.878 11 N CB -0.515 38.013 38.487 0.069 0.000 0.972 11 N HN 0.348 nan 8.380 nan 0.000 0.456 12 L N 1.591 122.749 121.223 -0.109 0.000 2.319 12 L HA 0.300 4.640 4.340 0.001 0.000 0.280 12 L C -0.129 176.732 176.870 -0.016 0.000 1.099 12 L CA -0.352 54.447 54.840 -0.069 0.000 0.828 12 L CB 0.536 42.540 42.059 -0.091 0.000 1.150 12 L HN 0.008 nan 8.230 nan 0.000 0.442 13 R N 5.700 126.198 120.500 -0.004 0.000 2.312 13 R HA 0.598 4.939 4.340 0.001 0.000 0.311 13 R C -1.015 175.289 176.300 0.007 0.000 1.004 13 R CA -0.596 55.506 56.100 0.003 0.000 0.902 13 R CB 0.976 31.278 30.300 0.003 0.000 1.073 13 R HN 0.614 nan 8.270 nan 0.000 0.457 14 L N 1.762 122.987 121.223 0.003 0.000 2.322 14 L HA 0.302 4.642 4.340 0.001 0.000 0.269 14 L C 1.199 178.061 176.870 -0.013 0.000 1.012 14 L CA -0.762 54.077 54.840 -0.001 0.000 0.815 14 L CB 1.646 43.696 42.059 -0.014 0.000 1.295 14 L HN 0.565 nan 8.230 nan 0.000 0.438 15 E N 0.283 120.476 120.200 -0.011 0.000 2.358 15 E HA -0.004 4.347 4.350 0.001 0.000 0.195 15 E C 0.443 177.027 176.600 -0.027 0.000 1.010 15 E CA 0.513 56.905 56.400 -0.014 0.000 0.856 15 E CB 0.227 29.923 29.700 -0.007 0.000 0.795 15 E HN 0.779 nan 8.360 nan 0.000 0.504 16 T N -1.948 112.581 114.554 -0.042 0.000 2.887 16 T HA 0.415 4.766 4.350 0.001 0.000 0.292 16 T C 0.229 174.869 174.700 -0.101 0.000 1.087 16 T CA -0.809 61.254 62.100 -0.061 0.000 1.009 16 T CB 1.944 70.777 68.868 -0.058 0.000 1.203 16 T HN -0.036 nan 8.240 nan 0.000 0.518 17 S N 0.719 116.351 115.700 -0.113 0.000 2.576 17 S HA 0.245 4.715 4.470 0.001 0.000 0.272 17 S C -1.772 172.664 174.600 -0.273 0.000 1.352 17 S CA -0.773 57.328 58.200 -0.164 0.000 1.021 17 S CB -0.017 63.105 63.200 -0.130 0.000 0.887 17 S HN 0.583 nan 8.310 nan 0.000 0.542 18 P HA -0.017 nan 4.420 nan 0.000 0.216 18 P C 1.764 178.822 177.300 -0.404 0.000 1.150 18 P CA 1.658 64.279 63.100 -0.799 0.000 0.837 18 P CB -0.497 30.493 31.700 -1.183 0.000 0.786 19 G N 0.112 108.767 108.800 -0.242 0.000 2.446 19 G HA2 -0.304 3.657 3.960 0.001 0.000 0.217 19 G HA3 -0.304 3.657 3.960 0.001 0.000 0.217 19 G C 1.654 176.495 174.900 -0.098 0.000 1.168 19 G CA 1.077 46.100 45.100 -0.128 0.000 0.771 19 G HN 0.281 nan 8.290 nan 0.000 0.551 20 E N 0.054 120.193 120.200 -0.103 0.000 2.110 20 E HA -0.100 4.250 4.350 0.001 0.000 0.193 20 E C 2.284 178.848 176.600 -0.060 0.000 0.988 20 E CA 0.782 57.141 56.400 -0.069 0.000 0.804 20 E CB -0.445 29.217 29.700 -0.063 0.000 0.745 20 E HN 0.276 nan 8.360 nan 0.000 0.458 21 L N 0.253 121.424 121.223 -0.088 0.000 2.046 21 L HA -0.096 4.245 4.340 0.001 0.000 0.208 21 L C 2.108 178.971 176.870 -0.012 0.000 1.077 21 L CA 1.690 56.502 54.840 -0.047 0.000 0.747 21 L CB -0.581 41.440 42.059 -0.064 0.000 0.896 21 L HN 0.296 nan 8.230 nan 0.000 0.432 22 L N -0.730 120.479 121.223 -0.023 0.000 2.046 22 L HA -0.225 4.115 4.340 0.001 0.000 0.208 22 L C 2.528 179.400 176.870 0.003 0.000 1.077 22 L CA 1.570 56.416 54.840 0.011 0.000 0.747 22 L CB -0.663 41.404 42.059 0.013 0.000 0.896 22 L HN 0.350 nan 8.230 nan 0.000 0.432 23 E N -0.208 119.984 120.200 -0.012 0.000 2.058 23 E HA -0.282 4.068 4.350 0.001 0.000 0.194 23 E C 2.266 178.871 176.600 0.007 0.000 0.997 23 E CA 1.346 57.741 56.400 -0.008 0.000 0.801 23 E CB -0.122 29.567 29.700 -0.018 0.000 0.746 23 E HN 0.552 nan 8.360 nan 0.000 0.450 24 Q N 0.034 119.839 119.800 0.008 0.000 2.124 24 Q HA -0.142 4.199 4.340 0.001 0.000 0.202 24 Q C 2.238 178.259 176.000 0.035 0.000 0.977 24 Q CA 1.226 57.042 55.803 0.021 0.000 0.850 24 Q CB -0.140 28.607 28.738 0.014 0.000 0.901 24 Q HN 0.239 nan 8.270 nan 0.000 0.429 25 A N 1.490 124.330 122.820 0.033 0.000 1.873 25 A HA -0.210 4.111 4.320 0.001 0.000 0.215 25 A C 1.754 179.368 177.584 0.049 0.000 1.186 25 A CA 1.605 53.666 52.037 0.039 0.000 0.616 25 A CB -0.505 18.516 19.000 0.035 0.000 0.823 25 A HN 0.279 nan 8.150 nan 0.000 0.442 26 N N 0.613 119.336 118.700 0.039 0.000 2.104 26 N HA -0.104 4.636 4.740 0.001 0.000 0.190 26 N C 1.816 177.392 175.510 0.110 0.000 1.024 26 N CA 1.675 54.755 53.050 0.049 0.000 0.853 26 N CB -0.586 37.908 38.487 0.013 0.000 1.008 26 N HN 0.469 nan 8.380 nan 0.000 0.424 27 A N 0.657 123.533 122.820 0.094 0.000 1.902 27 A HA 0.018 4.339 4.320 0.001 0.000 0.217 27 A C 2.314 179.994 177.584 0.161 0.000 1.181 27 A CA 1.946 54.066 52.037 0.137 0.000 0.623 27 A CB -0.931 18.121 19.000 0.087 0.000 0.818 27 A HN 0.320 nan 8.150 nan 0.000 0.443 28 A N -0.306 122.582 122.820 0.113 0.000 1.902 28 A HA -0.017 4.304 4.320 0.001 0.000 0.217 28 A C 2.177 179.843 177.584 0.137 0.000 1.181 28 A CA 1.457 53.554 52.037 0.100 0.000 0.623 28 A CB -0.598 18.445 19.000 0.071 0.000 0.818 28 A HN 0.466 nan 8.150 nan 0.000 0.443 29 L N -2.166 119.161 121.223 0.173 0.000 2.046 29 L HA -0.161 4.179 4.340 0.001 0.000 0.208 29 L C 2.474 179.575 176.870 0.386 0.000 1.077 29 L CA 1.575 56.582 54.840 0.278 0.000 0.747 29 L CB -0.528 41.639 42.059 0.180 0.000 0.896 29 L HN 0.476 nan 8.230 nan 0.000 0.432 30 F N 0.853 120.909 119.950 0.176 0.000 2.216 30 F HA -0.168 4.359 4.527 0.001 0.000 0.300 30 F C 2.375 178.228 175.800 0.089 0.000 1.085 30 F CA 0.951 59.042 58.000 0.153 0.000 1.326 30 F CB -0.296 38.761 39.000 0.095 0.000 1.027 30 F HN -0.003 nan 8.300 nan 0.000 0.497 31 A N -0.452 122.383 122.820 0.026 0.000 2.070 31 A HA -0.145 4.175 4.320 0.001 0.000 0.220 31 A C 2.312 179.815 177.584 -0.136 0.000 1.159 31 A CA 1.544 53.532 52.037 -0.082 0.000 0.656 31 A CB -1.276 17.733 19.000 0.015 0.000 0.800 31 A HN 0.491 nan 8.150 nan 0.000 0.453 32 S N -1.316 114.324 115.700 -0.100 0.000 2.442 32 S HA 0.211 4.682 4.470 0.001 0.000 0.236 32 S C 1.653 176.105 174.600 -0.248 0.000 1.007 32 S CA 1.333 59.447 58.200 -0.142 0.000 0.965 32 S CB -0.750 62.376 63.200 -0.124 0.000 0.773 32 S HN 1.947 nan 8.310 nan 0.000 0.504 33 G N 0.620 109.215 108.800 -0.341 0.000 2.148 33 G HA2 -0.248 3.713 3.960 0.001 0.000 0.254 33 G HA3 -0.248 3.713 3.960 0.001 0.000 0.254 33 G C 0.723 175.404 174.900 -0.364 0.000 0.981 33 G CA 0.493 45.377 45.100 -0.359 0.000 0.670 33 G HN 0.532 nan 8.290 nan 0.000 0.528 34 Q N -1.279 118.188 119.800 -0.554 0.000 2.384 34 Q HA 0.376 4.717 4.340 0.001 0.000 0.207 34 Q C 0.248 175.795 176.000 -0.756 0.000 0.904 34 Q CA 0.661 55.996 55.803 -0.781 0.000 0.933 34 Q CB 0.435 28.460 28.738 -1.187 0.000 1.077 34 Q HN 0.571 nan 8.270 nan 0.000 0.522 35 F N -0.482 119.469 119.950 0.002 0.000 2.576 35 F HA 0.610 5.138 4.527 0.001 0.000 0.313 35 F C 0.882 176.798 175.800 0.195 0.000 1.078 35 F CA -1.795 56.256 58.000 0.085 0.000 0.921 35 F CB 0.966 40.031 39.000 0.107 0.000 1.232 35 F HN -0.195 nan 8.300 nan 0.000 0.459 36 G N 1.056 110.086 108.800 0.383 0.000 2.398 36 G HA2 0.126 4.086 3.960 0.001 0.000 0.246 36 G HA3 0.126 4.086 3.960 0.001 0.000 0.246 36 G C 0.788 175.876 174.900 0.314 0.000 1.289 36 G CA -0.203 45.097 45.100 0.334 0.000 0.869 36 G HN 0.766 nan 8.290 nan 0.000 0.543 37 E N 2.213 122.538 120.200 0.209 0.000 2.049 37 E HA -0.225 4.126 4.350 0.001 0.000 0.198 37 E C 2.459 179.012 176.600 -0.079 0.000 1.007 37 E CA 1.663 57.953 56.400 -0.183 0.000 0.809 37 E CB -0.189 29.227 29.700 -0.473 0.000 0.749 37 E HN 0.493 nan 8.360 nan 0.000 0.450 38 A N 0.609 123.420 122.820 -0.015 0.000 2.206 38 A HA -0.078 4.243 4.320 0.001 0.000 0.211 38 A C 1.489 179.090 177.584 0.029 0.000 1.158 38 A CA 0.974 53.005 52.037 -0.009 0.000 0.761 38 A CB -0.053 18.945 19.000 -0.005 0.000 0.801 38 A HN 0.176 nan 8.150 nan 0.000 0.473 39 D N -0.322 120.121 120.400 0.071 0.000 2.348 39 D HA 0.108 4.748 4.640 0.001 0.000 0.211 39 D C 0.253 176.524 176.300 -0.047 0.000 0.998 39 D CA 0.342 54.387 54.000 0.075 0.000 0.873 39 D CB 0.156 41.040 40.800 0.140 0.000 0.925 39 D HN 0.430 nan 8.370 nan 0.000 0.524 40 I N 1.734 122.269 120.570 -0.058 0.000 2.363 40 I HA 0.063 4.234 4.170 0.001 0.000 0.292 40 I C 0.272 176.321 176.117 -0.113 0.000 1.075 40 I CA 0.171 61.388 61.300 -0.137 0.000 1.333 40 I CB 0.423 38.376 38.000 -0.079 0.000 1.415 40 I HN -0.478 nan 8.210 nan 0.000 0.502 41 K N 5.305 125.610 120.400 -0.159 0.000 2.507 41 K HA 0.515 4.836 4.320 0.001 0.000 0.253 41 K C -0.945 175.647 176.600 -0.013 0.000 0.969 41 K CA -0.405 55.835 56.287 -0.078 0.000 0.908 41 K CB 1.724 34.170 32.500 -0.089 0.000 1.127 41 K HN 0.487 nan 8.250 nan 0.000 0.437 42 S N 2.706 118.414 115.700 0.013 0.000 2.566 42 S HA 0.603 5.073 4.470 0.001 0.000 0.298 42 S C -0.869 173.771 174.600 0.067 0.000 1.083 42 S CA -1.118 57.105 58.200 0.038 0.000 0.978 42 S CB 1.559 64.773 63.200 0.023 0.000 1.073 42 S HN 0.629 nan 8.310 nan 0.000 0.491 43 R N 0.692 121.244 120.500 0.086 0.000 2.680 43 R HA 0.564 4.905 4.340 0.001 0.000 0.269 43 R C -2.132 174.260 176.300 0.155 0.000 1.026 43 R CA -0.716 55.451 56.100 0.111 0.000 0.889 43 R CB 0.777 31.128 30.300 0.085 0.000 1.241 43 R HN 0.619 nan 8.270 nan 0.000 0.463 44 F N 2.031 121.984 119.950 0.005 0.000 2.507 44 F HA 0.592 5.119 4.527 0.001 0.000 0.325 44 F C -0.917 174.885 175.800 0.002 0.000 1.116 44 F CA -0.641 57.359 58.000 0.000 0.000 0.930 44 F CB 1.946 40.943 39.000 -0.006 0.000 1.146 44 F HN 0.469 nan 8.300 nan 0.000 0.447 45 V N 1.979 121.634 119.914 -0.430 0.000 2.656 45 V HA 0.645 4.766 4.120 0.001 0.000 0.307 45 V C -0.507 175.300 176.094 -0.479 0.000 1.051 45 V CA -0.546 61.596 62.300 -0.262 0.000 0.893 45 V CB 1.197 32.941 31.823 -0.132 0.000 0.999 45 V HN 0.771 nan 8.190 nan 0.000 0.426 46 T N 6.067 120.516 114.554 -0.174 0.000 2.817 46 T HA 0.556 4.907 4.350 0.001 0.000 0.293 46 T C 0.004 174.646 174.700 -0.097 0.000 0.964 46 T CA -0.165 61.857 62.100 -0.130 0.000 1.085 46 T CB 0.732 69.624 68.868 0.041 0.000 0.921 46 T HN 0.636 nan 8.240 nan 0.000 0.502 47 L N 4.068 125.209 121.223 -0.136 0.000 2.295 47 L HA 0.283 4.623 4.340 0.001 0.000 0.288 47 L C 1.477 178.389 176.870 0.070 0.000 1.079 47 L CA -0.239 54.572 54.840 -0.047 0.000 0.830 47 L CB 0.444 42.450 42.059 -0.089 0.000 1.200 47 L HN 0.775 nan 8.230 nan 0.000 0.438 48 E N 2.600 122.860 120.200 0.100 0.000 2.299 48 E HA 0.077 4.428 4.350 0.001 0.000 0.193 48 E C 0.449 177.148 176.600 0.165 0.000 0.998 48 E CA 0.294 56.775 56.400 0.135 0.000 0.851 48 E CB 0.432 30.173 29.700 0.068 0.000 0.795 48 E HN 0.674 nan 8.360 nan 0.000 0.492 49 A N 1.127 124.039 122.820 0.155 0.000 2.375 49 A HA 0.524 4.844 4.320 0.001 0.000 0.291 49 A C -1.246 176.398 177.584 0.099 0.000 1.160 49 A CA -0.725 51.331 52.037 0.033 0.000 0.747 49 A CB 0.201 19.203 19.000 0.004 0.000 1.170 49 A HN 0.234 nan 8.150 nan 0.000 0.458 50 Y N -0.351 119.954 120.300 0.007 0.000 2.571 50 Y HA 0.873 5.423 4.550 0.001 0.000 0.341 50 Y C -0.782 175.157 175.900 0.065 0.000 1.076 50 Y CA -1.266 56.860 58.100 0.044 0.000 1.029 50 Y CB 1.392 39.840 38.460 -0.020 0.000 1.308 50 Y HN 0.680 nan 8.280 nan 0.000 0.461 51 R N 2.285 122.902 120.500 0.195 0.000 2.535 51 R HA 0.289 4.630 4.340 0.001 0.000 0.274 51 R C -1.950 174.493 176.300 0.238 0.000 1.090 51 R CA -0.682 55.496 56.100 0.131 0.000 0.930 51 R CB 2.287 32.599 30.300 0.019 0.000 1.223 51 R HN 0.995 nan 8.270 nan 0.000 0.441 52 Q N 3.055 123.004 119.800 0.248 0.000 2.372 52 Q HA 0.455 4.796 4.340 0.001 0.000 0.259 52 Q C 0.094 176.142 176.000 0.080 0.000 0.993 52 Q CA 0.483 56.387 55.803 0.168 0.000 0.854 52 Q CB 1.466 30.356 28.738 0.252 0.000 1.231 52 Q HN 0.911 nan 8.270 nan 0.000 0.462 53 G N 2.031 110.851 108.800 0.032 0.000 2.598 53 G HA2 -0.351 3.609 3.960 0.001 0.000 0.244 53 G HA3 -0.351 3.609 3.960 0.001 0.000 0.244 53 G C 0.406 175.317 174.900 0.017 0.000 1.302 53 G CA 0.253 45.363 45.100 0.017 0.000 0.903 53 G HN 0.843 nan 8.290 nan 0.000 0.575 54 T N -2.230 112.331 114.554 0.012 0.000 2.954 54 T HA 0.680 5.030 4.350 0.001 0.000 0.252 54 T C 1.350 176.055 174.700 0.009 0.000 0.983 54 T CA 1.413 63.518 62.100 0.007 0.000 0.941 54 T CB 0.113 68.982 68.868 0.002 0.000 1.141 54 T HN 2.222 nan 8.240 nan 0.000 0.500 55 A N 1.472 124.299 122.820 0.013 0.000 2.483 55 A HA 0.678 4.999 4.320 0.001 0.000 0.238 55 A C 0.971 178.564 177.584 0.015 0.000 1.070 55 A CA 0.017 52.062 52.037 0.013 0.000 0.770 55 A CB -0.346 18.663 19.000 0.015 0.000 1.008 55 A HN 0.873 nan 8.150 nan 0.000 0.497 56 A N 2.370 125.197 122.820 0.011 0.000 3.037 56 A HA 0.501 4.821 4.320 0.001 0.000 0.272 56 A C -0.223 177.370 177.584 0.016 0.000 1.723 56 A CA -0.109 51.934 52.037 0.010 0.000 1.413 56 A CB -0.886 18.117 19.000 0.005 0.000 1.112 56 A HN 0.942 nan 8.150 nan 0.000 0.606 57 V N 1.577 121.506 119.914 0.025 0.000 2.686 57 V HA 0.199 4.320 4.120 0.001 0.000 0.306 57 V C -0.203 175.920 176.094 0.047 0.000 1.065 57 V CA -0.821 61.499 62.300 0.033 0.000 0.894 57 V CB 1.982 33.826 31.823 0.035 0.000 1.004 57 V HN 0.801 nan 8.190 nan 0.000 0.424 58 E N 4.225 124.455 120.200 0.049 0.000 2.290 58 E HA 0.491 4.842 4.350 0.001 0.000 0.277 58 E C -0.510 176.142 176.600 0.087 0.000 1.035 58 E CA -0.166 56.276 56.400 0.070 0.000 0.873 58 E CB 0.943 30.679 29.700 0.059 0.000 1.029 58 E HN 0.443 nan 8.360 nan 0.000 0.419 59 R N 1.277 121.855 120.500 0.129 0.000 2.651 59 R HA 0.656 4.997 4.340 0.001 0.000 0.278 59 R C -1.295 175.092 176.300 0.146 0.000 1.010 59 R CA -0.750 55.431 56.100 0.135 0.000 0.896 59 R CB 2.139 32.533 30.300 0.157 0.000 1.211 59 R HN 0.513 nan 8.270 nan 0.000 0.456 60 A N 1.964 124.827 122.820 0.073 0.000 2.380 60 A HA 0.815 5.135 4.320 0.001 0.000 0.315 60 A C -1.538 176.063 177.584 0.027 0.000 1.101 60 A CA -0.624 51.375 52.037 -0.064 0.000 0.771 60 A CB 1.038 19.985 19.000 -0.088 0.000 1.287 60 A HN 0.722 nan 8.150 nan 0.000 0.436 61 Y N -0.862 119.386 120.300 -0.087 0.000 2.655 61 Y HA 0.827 5.377 4.550 0.001 0.000 0.336 61 Y C -1.673 174.197 175.900 -0.049 0.000 1.154 61 Y CA -1.940 56.134 58.100 -0.043 0.000 1.055 61 Y CB 1.316 39.763 38.460 -0.021 0.000 1.295 61 Y HN 0.768 nan 8.280 nan 0.000 0.465 62 L N 2.394 123.768 121.223 0.252 0.000 2.470 62 L HA 0.621 4.962 4.340 0.001 0.000 0.268 62 L C -1.977 175.035 176.870 0.237 0.000 0.964 62 L CA -0.353 54.579 54.840 0.153 0.000 0.839 62 L CB 1.945 44.057 42.059 0.089 0.000 1.276 62 L HN 1.008 nan 8.230 nan 0.000 0.403 63 H N 3.518 122.641 119.070 0.088 0.000 2.771 63 H HA 0.907 5.463 4.556 0.001 0.000 0.361 63 H C -1.544 173.798 175.328 0.024 0.000 1.108 63 H CA 0.093 56.178 56.048 0.062 0.000 1.201 63 H CB 2.017 31.825 29.762 0.076 0.000 1.681 63 H HN 0.888 nan 8.280 nan 0.000 0.534 64 A N 3.013 125.451 122.820 -0.638 0.000 2.401 64 A HA 0.573 4.893 4.320 0.001 0.000 0.310 64 A C -1.118 176.086 177.584 -0.633 0.000 1.075 64 A CA -0.509 51.250 52.037 -0.463 0.000 0.746 64 A CB 0.921 19.805 19.000 -0.193 0.000 1.277 64 A HN 0.799 nan 8.150 nan 0.000 0.425 65 C N 3.549 122.670 119.300 -0.298 0.000 2.356 65 C HA 0.658 5.119 4.460 0.001 0.000 0.324 65 C C -0.853 174.102 174.990 -0.058 0.000 1.167 65 C CA -0.570 58.369 59.018 -0.131 0.000 1.420 65 C CB -0.666 27.069 27.740 -0.008 0.000 2.036 65 C HN 0.909 nan 8.230 nan 0.000 0.435 66 L N 6.079 127.276 121.223 -0.044 0.000 2.265 66 L HA 0.562 4.902 4.340 0.001 0.000 0.288 66 L C 0.053 176.921 176.870 -0.004 0.000 1.058 66 L CA 0.882 55.706 54.840 -0.025 0.000 0.809 66 L CB 1.464 43.508 42.059 -0.024 0.000 1.179 66 L HN 0.720 nan 8.230 nan 0.000 0.429 67 S N 6.730 122.434 115.700 0.006 0.000 2.474 67 S HA 0.657 5.128 4.470 0.001 0.000 0.321 67 S C -0.281 174.307 174.600 -0.019 0.000 1.080 67 S CA -0.562 57.648 58.200 0.017 0.000 1.106 67 S CB 0.548 63.783 63.200 0.058 0.000 0.984 67 S HN 0.619 nan 8.310 nan 0.000 0.464 68 I N 0.256 120.812 120.570 -0.023 0.000 2.910 68 I HA 0.619 4.790 4.170 0.001 0.000 0.310 68 I C -0.710 175.367 176.117 -0.067 0.000 1.043 68 I CA -1.438 59.844 61.300 -0.030 0.000 1.053 68 I CB 0.968 39.011 38.000 0.072 0.000 1.242 68 I HN 0.344 nan 8.210 nan 0.000 0.452 69 L N 2.602 123.766 121.223 -0.097 0.000 2.439 69 L HA 0.148 4.488 4.340 0.001 0.000 0.269 69 L C -0.034 176.807 176.870 -0.047 0.000 1.179 69 L CA -0.413 54.354 54.840 -0.122 0.000 0.828 69 L CB 0.143 42.117 42.059 -0.143 0.000 1.106 69 L HN 0.719 nan 8.230 nan 0.000 0.467 70 D N 1.286 121.661 120.400 -0.042 0.000 2.419 70 D HA 0.225 4.866 4.640 0.001 0.000 0.236 70 D C 0.938 177.229 176.300 -0.014 0.000 1.165 70 D CA 0.375 54.364 54.000 -0.018 0.000 0.882 70 D CB 1.034 41.828 40.800 -0.010 0.000 1.201 70 D HN 0.739 nan 8.370 nan 0.000 0.443 71 G N 0.352 109.147 108.800 -0.008 0.000 2.336 71 G HA2 -0.183 3.778 3.960 0.001 0.000 0.194 71 G HA3 -0.183 3.778 3.960 0.001 0.000 0.194 71 G C 0.199 175.092 174.900 -0.012 0.000 0.999 71 G CA -0.436 44.658 45.100 -0.010 0.000 0.669 71 G HN 0.594 nan 8.290 nan 0.000 0.482 72 R N 1.605 122.100 120.500 -0.008 0.000 2.528 72 R HA 0.526 4.867 4.340 0.001 0.000 0.271 72 R C 0.143 176.437 176.300 -0.010 0.000 1.056 72 R CA -0.108 55.985 56.100 -0.013 0.000 1.117 72 R CB 0.399 30.694 30.300 -0.008 0.000 1.085 72 R HN 0.580 nan 8.270 nan 0.000 0.530 73 D N -0.352 120.038 120.400 -0.016 0.000 2.383 73 D HA 0.210 4.850 4.640 0.001 0.000 0.248 73 D C 0.812 177.108 176.300 -0.007 0.000 1.170 73 D CA -0.384 53.608 54.000 -0.012 0.000 0.977 73 D CB 0.467 41.257 40.800 -0.016 0.000 1.120 73 D HN 0.356 nan 8.370 nan 0.000 0.481 74 A N 0.714 123.531 122.820 -0.005 0.000 1.908 74 A HA -0.006 4.315 4.320 0.001 0.000 0.218 74 A C 2.188 179.771 177.584 -0.001 0.000 1.181 74 A CA 2.534 54.571 52.037 -0.001 0.000 0.627 74 A CB -1.378 17.621 19.000 -0.001 0.000 0.818 74 A HN 0.738 nan 8.150 nan 0.000 0.445 75 A N -1.133 121.683 122.820 -0.006 0.000 1.940 75 A HA -0.108 4.213 4.320 0.001 0.000 0.219 75 A C 2.307 179.886 177.584 -0.009 0.000 1.176 75 A CA 2.366 54.398 52.037 -0.008 0.000 0.631 75 A CB -1.251 17.741 19.000 -0.013 0.000 0.814 75 A HN 0.440 nan 8.150 nan 0.000 0.446 76 T N -0.359 114.187 114.554 -0.013 0.000 2.737 76 T HA -0.128 4.223 4.350 0.001 0.000 0.265 76 T C 2.072 176.776 174.700 0.006 0.000 1.038 76 T CA 1.506 63.596 62.100 -0.017 0.000 1.144 76 T CB -0.235 68.614 68.868 -0.032 0.000 0.866 76 T HN 0.533 nan 8.240 nan 0.000 0.434 77 R N 0.849 121.357 120.500 0.014 0.000 2.073 77 R HA -0.076 4.264 4.340 0.001 0.000 0.234 77 R C 2.686 179.002 176.300 0.026 0.000 1.134 77 R CA 1.118 57.235 56.100 0.028 0.000 0.952 77 R CB -0.321 29.993 30.300 0.023 0.000 0.850 77 R HN 0.319 nan 8.270 nan 0.000 0.433 78 Q N 0.928 120.738 119.800 0.016 0.000 2.084 78 Q HA -0.110 4.230 4.340 0.001 0.000 0.202 78 Q C 1.981 177.991 176.000 0.017 0.000 0.978 78 Q CA 1.956 57.768 55.803 0.015 0.000 0.844 78 Q CB -0.065 28.678 28.738 0.009 0.000 0.898 78 Q HN 0.343 nan 8.270 nan 0.000 0.426 79 A N 0.768 123.595 122.820 0.012 0.000 1.930 79 A HA -0.112 4.209 4.320 0.001 0.000 0.217 79 A C 2.307 179.906 177.584 0.025 0.000 1.175 79 A CA 1.037 53.081 52.037 0.011 0.000 0.627 79 A CB -0.656 18.343 19.000 -0.001 0.000 0.815 79 A HN 0.400 nan 8.150 nan 0.000 0.443 80 L N -0.641 120.606 121.223 0.040 0.000 2.012 80 L HA -0.158 4.183 4.340 0.001 0.000 0.210 80 L C 2.883 179.785 176.870 0.053 0.000 1.073 80 L CA 1.279 56.161 54.840 0.071 0.000 0.748 80 L CB -0.936 41.194 42.059 0.117 0.000 0.891 80 L HN 0.484 nan 8.230 nan 0.000 0.431 81 G N -0.648 108.175 108.800 0.039 0.000 2.440 81 G HA2 -0.240 3.721 3.960 0.001 0.000 0.218 81 G HA3 -0.240 3.721 3.960 0.001 0.000 0.218 81 G C 1.475 176.389 174.900 0.024 0.000 1.154 81 G CA 0.520 45.636 45.100 0.026 0.000 0.767 81 G HN 0.287 nan 8.290 nan 0.000 0.552 82 E N 1.095 121.309 120.200 0.024 0.000 2.106 82 E HA -0.119 4.231 4.350 0.001 0.000 0.192 82 E C 3.038 179.652 176.600 0.024 0.000 0.984 82 E CA 1.296 57.709 56.400 0.021 0.000 0.806 82 E CB -0.480 29.230 29.700 0.017 0.000 0.750 82 E HN 0.578 nan 8.360 nan 0.000 0.458 83 S N 0.984 116.701 115.700 0.028 0.000 2.368 83 S HA -0.107 4.363 4.470 0.001 0.000 0.225 83 S C 2.241 176.861 174.600 0.033 0.000 1.030 83 S CA 0.823 59.042 58.200 0.032 0.000 0.999 83 S CB -0.628 62.596 63.200 0.041 0.000 0.844 83 S HN 0.167 nan 8.310 nan 0.000 0.459 84 L N 0.531 121.774 121.223 0.033 0.000 2.093 84 L HA -0.058 4.283 4.340 0.001 0.000 0.208 84 L C 3.045 179.928 176.870 0.022 0.000 1.085 84 L CA 1.073 55.929 54.840 0.026 0.000 0.755 84 L CB -0.737 41.331 42.059 0.015 0.000 0.904 84 L HN 0.541 nan 8.230 nan 0.000 0.435 85 C N 0.502 119.814 119.300 0.021 0.000 2.425 85 C HA -0.152 4.309 4.460 0.001 0.000 0.277 85 C C 2.634 177.640 174.990 0.027 0.000 1.280 85 C CA 1.038 60.070 59.018 0.023 0.000 1.744 85 C CB -0.609 27.145 27.740 0.024 0.000 1.989 85 C HN 0.512 nan 8.230 nan 0.000 0.491 86 E N -0.201 120.014 120.200 0.025 0.000 2.051 86 E HA -0.184 4.167 4.350 0.001 0.000 0.192 86 E C 2.181 178.796 176.600 0.026 0.000 0.991 86 E CA 1.687 58.101 56.400 0.024 0.000 0.799 86 E CB -0.207 29.507 29.700 0.022 0.000 0.748 86 E HN 0.560 nan 8.360 nan 0.000 0.449 87 V N 1.250 121.181 119.914 0.028 0.000 2.261 87 V HA -0.263 3.857 4.120 0.001 0.000 0.246 87 V C 2.296 178.409 176.094 0.032 0.000 1.047 87 V CA 1.439 63.756 62.300 0.029 0.000 1.015 87 V CB -0.423 31.419 31.823 0.032 0.000 0.642 87 V HN 0.172 nan 8.190 nan 0.000 0.446 88 L N 0.426 121.671 121.223 0.036 0.000 2.017 88 L HA -0.131 4.209 4.340 0.001 0.000 0.208 88 L C 2.634 179.530 176.870 0.044 0.000 1.073 88 L CA 2.378 57.246 54.840 0.046 0.000 0.745 88 L CB -1.367 40.719 42.059 0.046 0.000 0.894 88 L HN 0.296 nan 8.230 nan 0.000 0.432 89 A N -0.502 122.341 122.820 0.038 0.000 1.908 89 A HA -0.136 4.185 4.320 0.001 0.000 0.218 89 A C 2.397 179.998 177.584 0.029 0.000 1.181 89 A CA 1.709 53.767 52.037 0.035 0.000 0.627 89 A CB -1.414 17.605 19.000 0.031 0.000 0.818 89 A HN 0.454 nan 8.150 nan 0.000 0.445 90 G N -0.949 107.866 108.800 0.025 0.000 2.470 90 G HA2 0.067 4.028 3.960 0.001 0.000 0.220 90 G HA3 0.067 4.028 3.960 0.001 0.000 0.220 90 G C 1.418 176.328 174.900 0.018 0.000 1.121 90 G CA 1.182 46.294 45.100 0.020 0.000 0.766 90 G HN 0.840 nan 8.290 nan 0.000 0.553 91 A N -0.314 122.519 122.820 0.022 0.000 2.178 91 A HA 0.495 4.815 4.320 0.001 0.000 0.211 91 A C 0.913 178.509 177.584 0.021 0.000 1.157 91 A CA -0.014 52.034 52.037 0.018 0.000 0.780 91 A CB 0.223 19.237 19.000 0.023 0.000 0.828 91 A HN 0.130 nan 8.150 nan 0.000 0.476 92 V N 0.575 120.505 119.914 0.026 0.000 2.508 92 V HA 0.308 4.429 4.120 0.001 0.000 0.281 92 V C 1.426 177.530 176.094 0.017 0.000 1.041 92 V CA 0.419 62.735 62.300 0.026 0.000 1.016 92 V CB 0.810 32.652 31.823 0.031 0.000 0.984 92 V HN 0.460 nan 8.190 nan 0.000 0.478 93 A N 4.049 126.877 122.820 0.013 0.000 1.901 93 A HA 0.676 4.996 4.320 0.001 0.000 0.210 93 A C 1.058 178.649 177.584 0.012 0.000 1.208 93 A CA 0.944 52.987 52.037 0.009 0.000 0.644 93 A CB -0.055 18.948 19.000 0.005 0.000 0.863 93 A HN 1.389 nan 8.150 nan 0.000 0.454 94 G N -3.683 105.124 108.800 0.012 0.000 2.321 94 G HA2 0.575 4.535 3.960 0.001 0.000 0.298 94 G HA3 0.575 4.535 3.960 0.001 0.000 0.298 94 G C -0.568 174.338 174.900 0.008 0.000 1.385 94 G CA 0.095 45.203 45.100 0.013 0.000 0.856 94 G HN 1.568 nan 8.290 nan 0.000 0.584 95 G N -1.694 107.113 108.800 0.011 0.000 2.442 95 G HA2 0.795 4.756 3.960 0.001 0.000 0.296 95 G HA3 0.795 4.756 3.960 0.001 0.000 0.296 95 G C 0.484 175.397 174.900 0.022 0.000 1.564 95 G CA 1.408 46.513 45.100 0.007 0.000 0.828 95 G HN 2.672 nan 8.290 nan 0.000 0.571 96 G N 0.597 109.417 108.800 0.033 0.000 2.641 96 G HA2 0.016 3.977 3.960 0.001 0.000 0.254 96 G HA3 0.016 3.977 3.960 0.001 0.000 0.254 96 G C 0.755 175.678 174.900 0.039 0.000 1.315 96 G CA 1.137 46.267 45.100 0.049 0.000 0.907 96 G HN 1.921 nan 8.290 nan 0.000 0.572 97 E N -0.001 120.224 120.200 0.041 0.000 2.498 97 E HA 0.332 4.683 4.350 0.001 0.000 0.203 97 E C 0.774 177.392 176.600 0.031 0.000 1.013 97 E CA 0.740 57.160 56.400 0.032 0.000 0.927 97 E CB 0.140 29.858 29.700 0.030 0.000 1.012 97 E HN 0.888 nan 8.360 nan 0.000 0.482 98 E N -0.030 120.192 120.200 0.036 0.000 2.415 98 E HA 0.509 4.860 4.350 0.001 0.000 0.255 98 E C 0.157 176.778 176.600 0.036 0.000 0.936 98 E CA -1.219 55.201 56.400 0.034 0.000 0.876 98 E CB 0.197 29.918 29.700 0.035 0.000 1.696 98 E HN 0.026 nan 8.360 nan 0.000 0.435 99 G N -0.149 108.672 108.800 0.035 0.000 2.664 99 G HA2 0.355 4.315 3.960 0.001 0.000 0.242 99 G HA3 0.355 4.315 3.960 0.001 0.000 0.242 99 G C -0.515 174.413 174.900 0.047 0.000 1.225 99 G CA -0.473 44.648 45.100 0.036 0.000 0.849 99 G HN 0.182 nan 8.290 nan 0.000 0.581 100 V N 1.660 121.603 119.914 0.048 0.000 2.357 100 V HA 0.211 4.331 4.120 0.001 0.000 0.284 100 V C 0.226 176.364 176.094 0.072 0.000 1.018 100 V CA -0.502 61.836 62.300 0.063 0.000 0.841 100 V CB 1.285 33.137 31.823 0.049 0.000 0.991 100 V HN 0.761 nan 8.190 nan 0.000 0.437 101 Q N 3.222 123.080 119.800 0.096 0.000 2.296 101 Q HA 0.435 4.776 4.340 0.001 0.000 0.262 101 Q C -0.842 175.225 176.000 0.112 0.000 0.981 101 Q CA -0.162 55.693 55.803 0.085 0.000 0.905 101 Q CB 1.791 30.564 28.738 0.059 0.000 1.186 101 Q HN 0.583 nan 8.270 nan 0.000 0.399 102 V N 2.404 122.371 119.914 0.087 0.000 2.495 102 V HA 0.529 4.650 4.120 0.001 0.000 0.298 102 V C -0.241 175.911 176.094 0.096 0.000 1.031 102 V CA -0.522 61.837 62.300 0.097 0.000 0.871 102 V CB 1.717 33.582 31.823 0.071 0.000 0.988 102 V HN 0.906 nan 8.190 nan 0.000 0.432 103 S N 3.190 118.974 115.700 0.140 0.000 2.564 103 S HA 0.891 5.362 4.470 0.001 0.000 0.274 103 S C -1.278 173.387 174.600 0.110 0.000 1.124 103 S CA -0.793 57.505 58.200 0.162 0.000 0.869 103 S CB 2.149 65.481 63.200 0.220 0.000 1.105 103 S HN 0.478 nan 8.310 nan 0.000 0.472 104 V N 1.444 121.391 119.914 0.055 0.000 2.569 104 V HA 0.532 4.653 4.120 0.001 0.000 0.301 104 V C -0.402 175.705 176.094 0.021 0.000 1.044 104 V CA -0.562 61.706 62.300 -0.052 0.000 0.874 104 V CB 1.462 33.263 31.823 -0.037 0.000 1.002 104 V HN 1.039 nan 8.190 nan 0.000 0.424 105 E N 3.518 123.723 120.200 0.010 0.000 2.216 105 E HA 0.635 4.986 4.350 0.001 0.000 0.279 105 E C -1.473 175.135 176.600 0.014 0.000 0.997 105 E CA -0.504 55.933 56.400 0.063 0.000 0.817 105 E CB 1.948 31.729 29.700 0.136 0.000 1.096 105 E HN 0.485 nan 8.360 nan 0.000 0.393 106 V N 5.684 125.613 119.914 0.025 0.000 2.357 106 V HA 0.415 4.536 4.120 0.001 0.000 0.284 106 V C -0.062 176.048 176.094 0.026 0.000 1.018 106 V CA -0.617 61.697 62.300 0.022 0.000 0.841 106 V CB 0.980 32.820 31.823 0.029 0.000 0.991 106 V HN 0.715 nan 8.190 nan 0.000 0.437 107 R N 3.223 123.736 120.500 0.022 0.000 2.892 107 R HA 0.840 5.180 4.340 0.001 0.000 0.265 107 R C -0.797 175.511 176.300 0.013 0.000 1.025 107 R CA -0.935 55.178 56.100 0.021 0.000 0.982 107 R CB 2.442 32.757 30.300 0.025 0.000 1.185 107 R HN 0.572 nan 8.270 nan 0.000 0.484 111 R N 2.839 123.348 120.500 0.015 0.000 2.083 111 R HA -0.139 4.202 4.340 0.001 0.000 0.237 111 R C 1.669 178.013 176.300 0.074 0.000 1.137 111 R CA 2.141 58.257 56.100 0.025 0.000 0.951 111 R CB -0.155 30.147 30.300 0.003 0.000 0.851 111 R HN 0.485 nan 8.270 nan 0.000 0.434 112 A N 0.133 122.986 122.820 0.054 0.000 2.019 112 A HA -0.122 4.199 4.320 0.001 0.000 0.219 112 A C 1.950 179.572 177.584 0.064 0.000 1.164 112 A CA 1.812 53.880 52.037 0.051 0.000 0.644 112 A CB -0.249 18.772 19.000 0.034 0.000 0.805 112 A HN 0.598 nan 8.150 nan 0.000 0.449 113 S N -2.982 112.769 115.700 0.084 0.000 2.539 113 S HA 0.202 4.673 4.470 0.001 0.000 0.221 113 S C 0.257 174.927 174.600 0.116 0.000 0.987 113 S CA -0.485 57.763 58.200 0.080 0.000 0.929 113 S CB -0.455 62.783 63.200 0.063 0.000 0.832 113 S HN 0.376 nan 8.310 nan 0.000 0.492 114 Y N 3.369 123.674 120.300 0.008 0.000 2.496 114 Y HA 0.510 5.061 4.550 0.002 0.000 0.334 114 Y C 0.206 176.111 175.900 0.007 0.000 1.080 114 Y CA -0.826 57.281 58.100 0.011 0.000 1.355 114 Y CB 0.155 38.622 38.460 0.012 0.000 1.193 114 Y HN 0.352 nan 8.280 nan 0.000 0.523 115 A N 7.780 130.388 122.820 -0.353 0.000 2.317 115 A HA 0.747 5.067 4.320 0.001 0.000 0.327 115 A C -1.072 176.298 177.584 -0.357 0.000 1.178 115 A CA -0.815 51.080 52.037 -0.237 0.000 0.817 115 A CB 0.619 19.533 19.000 -0.143 0.000 1.189 115 A HN 0.765 nan 8.150 nan 0.000 0.489 116 K N 1.730 122.039 120.400 -0.152 0.000 2.532 116 K HA 0.801 5.121 4.320 0.001 0.000 0.265 116 K C -1.233 175.488 176.600 0.201 0.000 0.948 116 K CA -0.899 55.379 56.287 -0.015 0.000 0.842 116 K CB 2.069 34.537 32.500 -0.053 0.000 1.392 116 K HN 0.635 nan 8.250 nan 0.000 0.436 117 R N 1.051 121.744 120.500 0.322 0.000 2.680 117 R HA 0.434 4.774 4.340 0.001 0.000 0.269 117 R C -1.570 174.773 176.300 0.072 0.000 1.026 117 R CA -1.009 55.238 56.100 0.245 0.000 0.889 117 R CB 2.720 33.071 30.300 0.085 0.000 1.241 117 R HN 0.429 nan 8.270 nan 0.000 0.463 118 V N 2.871 122.699 119.914 -0.143 0.000 2.384 118 V HA 0.311 4.432 4.120 0.001 0.000 0.287 118 V C -0.264 175.749 176.094 -0.136 0.000 1.020 118 V CA -0.745 61.386 62.300 -0.281 0.000 0.850 118 V CB 1.768 33.281 31.823 -0.516 0.000 0.987 118 V HN 0.425 nan 8.190 nan 0.000 0.436 119 V N 5.314 125.170 119.914 -0.098 0.000 2.348 119 V HA 0.542 4.662 4.120 0.001 0.000 0.270 119 V C 0.865 176.917 176.094 -0.071 0.000 1.037 119 V CA -0.392 61.870 62.300 -0.064 0.000 0.872 119 V CB 1.070 32.868 31.823 -0.041 0.000 1.002 119 V HN 0.997 nan 8.190 nan 0.000 0.464 120 A N 5.513 128.293 122.820 -0.066 0.000 2.429 120 A HA 0.442 4.762 4.320 0.001 0.000 0.242 120 A C 0.657 178.211 177.584 -0.050 0.000 1.088 120 A CA -0.074 51.924 52.037 -0.065 0.000 0.784 120 A CB 0.176 19.143 19.000 -0.056 0.000 1.038 120 A HN 0.958 nan 8.150 nan 0.000 0.501 121 R N 0.000 120.472 120.500 -0.047 0.000 2.786 121 R HA 0.000 4.341 4.340 0.001 0.000 0.208 121 R CA 0.000 56.078 56.100 -0.037 0.000 0.921 121 R CB 0.000 30.279 30.300 -0.035 0.000 0.687 121 R HN 0.000 nan 8.270 nan 0.000 0.535