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 3kk4_1_D DATA FIRST_RESID -2 DATA SEQUENCE SNAXXEIFIR ANQRSYSVQA RSLRLHGVAT SVRLEQLFWD VLEEIAARDG DATA SEQUENCE XRVTQLIERL YDELVQYRGE AANFTSFLRV CCLRYQVLQA EGRIPADATV DATA SEQUENCE PIRSLDAQAV LRGLPANLYD SRPLG 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.609 174.600 0.015 0.000 1.055 -2 S CA 0.000 58.209 58.200 0.015 0.000 1.107 -2 S CB 0.000 63.208 63.200 0.014 0.000 0.593 -1 N N 1.187 119.899 118.700 0.020 0.000 3.106 -1 N HA 0.763 5.503 4.740 -0.001 0.000 0.253 -1 N C -0.327 175.194 175.510 0.018 0.000 1.506 -1 N CA -0.389 52.672 53.050 0.018 0.000 0.876 -1 N CB 0.532 39.032 38.487 0.023 0.000 1.452 -1 N HN 0.409 nan 8.380 nan 0.000 0.542 4 I N 0.668 121.174 120.570 -0.107 0.000 2.179 4 I HA -0.142 4.027 4.170 -0.001 0.000 0.242 4 I C 1.722 177.672 176.117 -0.278 0.000 1.088 4 I CA 1.379 62.523 61.300 -0.260 0.000 1.357 4 I CB -0.180 37.545 38.000 -0.458 0.000 1.051 4 I HN 0.099 nan 8.210 nan 0.000 0.409 5 F N -0.209 119.725 119.950 -0.026 0.000 2.219 5 F HA -0.062 4.464 4.527 -0.000 0.000 0.294 5 F C 2.314 178.087 175.800 -0.045 0.000 1.086 5 F CA 0.535 58.511 58.000 -0.041 0.000 1.330 5 F CB -0.098 38.874 39.000 -0.047 0.000 1.047 5 F HN -0.090 nan 8.300 nan 0.000 0.495 6 I N 0.249 120.905 120.570 0.143 0.000 2.315 6 I HA -0.178 3.992 4.170 -0.001 0.000 0.248 6 I C 1.222 177.379 176.117 0.068 0.000 1.117 6 I CA 1.318 62.665 61.300 0.078 0.000 1.404 6 I CB -1.045 36.992 38.000 0.062 0.000 1.071 6 I HN 0.066 nan 8.210 nan 0.000 0.419 7 R N 1.456 121.983 120.500 0.046 0.000 3.907 7 R HA 0.301 4.641 4.340 -0.001 0.000 0.241 7 R C 0.479 176.806 176.300 0.046 0.000 1.784 7 R CA -0.270 55.854 56.100 0.040 0.000 1.509 7 R CB -0.302 30.005 30.300 0.012 0.000 1.275 7 R HN 0.181 nan 8.270 nan 0.000 0.642 8 A N 1.433 124.304 122.820 0.085 0.000 2.425 8 A HA -0.013 4.307 4.320 -0.001 0.000 0.242 8 A C 0.346 178.016 177.584 0.144 0.000 1.077 8 A CA -0.437 51.672 52.037 0.120 0.000 0.781 8 A CB 0.220 19.327 19.000 0.178 0.000 1.020 8 A HN 0.425 nan 8.150 nan 0.000 0.494 9 N N 1.082 119.843 118.700 0.102 0.000 2.447 9 N HA -0.070 4.670 4.740 -0.001 0.000 0.263 9 N C 0.917 176.466 175.510 0.066 0.000 1.226 9 N CA 0.481 53.570 53.050 0.065 0.000 0.906 9 N CB 0.831 39.336 38.487 0.031 0.000 1.060 9 N HN 0.808 nan 8.380 nan 0.000 0.468 10 Q N 3.626 123.421 119.800 -0.008 0.000 2.096 10 Q HA -0.198 4.141 4.340 -0.001 0.000 0.204 10 Q C 1.806 177.555 176.000 -0.417 0.000 0.982 10 Q CA 1.337 57.013 55.803 -0.213 0.000 0.850 10 Q CB 0.056 28.705 28.738 -0.148 0.000 0.901 10 Q HN 0.670 nan 8.270 nan 0.000 0.422 11 R N 0.120 120.507 120.500 -0.190 0.000 2.152 11 R HA -0.127 4.212 4.340 -0.001 0.000 0.232 11 R C 2.293 178.537 176.300 -0.094 0.000 1.117 11 R CA 1.502 57.519 56.100 -0.139 0.000 0.981 11 R CB -0.198 30.067 30.300 -0.058 0.000 0.870 11 R HN 0.362 nan 8.270 nan 0.000 0.451 12 S N -0.238 115.437 115.700 -0.042 0.000 2.419 12 S HA -0.194 4.276 4.470 -0.001 0.000 0.233 12 S C 1.453 176.115 174.600 0.103 0.000 1.016 12 S CA 0.979 59.204 58.200 0.042 0.000 0.974 12 S CB -0.375 62.866 63.200 0.069 0.000 0.786 12 S HN 0.699 nan 8.310 nan 0.000 0.492 13 Y N 1.735 122.045 120.300 0.018 0.000 2.584 13 Y HA 0.567 5.117 4.550 -0.001 0.000 0.254 13 Y C 0.411 176.347 175.900 0.061 0.000 1.177 13 Y CA -0.687 57.434 58.100 0.036 0.000 1.216 13 Y CB -0.581 37.896 38.460 0.028 0.000 1.172 13 Y HN 0.290 nan 8.280 nan 0.000 0.529 14 S N 0.640 116.281 115.700 -0.099 0.000 2.565 14 S HA 0.470 4.939 4.470 -0.001 0.000 0.274 14 S C -0.202 174.448 174.600 0.083 0.000 1.309 14 S CA -0.636 57.541 58.200 -0.037 0.000 1.043 14 S CB 1.615 64.762 63.200 -0.088 0.000 0.939 14 S HN 0.153 nan 8.310 nan 0.000 0.504 15 V N 4.103 124.078 119.914 0.101 0.000 2.461 15 V HA 0.327 4.447 4.120 -0.001 0.000 0.275 15 V C -0.102 176.093 176.094 0.170 0.000 1.047 15 V CA -0.382 62.006 62.300 0.148 0.000 0.955 15 V CB 0.915 32.810 31.823 0.121 0.000 0.988 15 V HN 0.857 nan 8.190 nan 0.000 0.471 16 Q N 3.181 123.153 119.800 0.286 0.000 2.342 16 Q HA 0.720 5.060 4.340 -0.001 0.000 0.267 16 Q C -0.303 175.916 176.000 0.364 0.000 1.038 16 Q CA -0.511 55.456 55.803 0.273 0.000 0.832 16 Q CB 2.383 31.263 28.738 0.237 0.000 1.323 16 Q HN 0.800 nan 8.270 nan 0.000 0.448 17 A N 2.792 125.716 122.820 0.173 0.000 2.301 17 A HA 0.762 5.081 4.320 -0.001 0.000 0.312 17 A C -0.338 177.258 177.584 0.020 0.000 1.182 17 A CA -0.516 51.619 52.037 0.164 0.000 0.826 17 A CB 0.801 19.859 19.000 0.097 0.000 1.134 17 A HN 0.628 nan 8.150 nan 0.000 0.501 18 R N 0.979 121.507 120.500 0.047 0.000 2.686 18 R HA 0.518 4.858 4.340 -0.001 0.000 0.283 18 R C -0.813 175.495 176.300 0.013 0.000 0.978 18 R CA -0.575 55.444 56.100 -0.134 0.000 0.897 18 R CB 2.231 32.208 30.300 -0.539 0.000 1.192 18 R HN 0.672 nan 8.270 nan 0.000 0.457 19 S N 2.548 118.235 115.700 -0.021 0.000 2.475 19 S HA 0.491 4.960 4.470 -0.001 0.000 0.281 19 S C -0.655 173.957 174.600 0.020 0.000 1.198 19 S CA -0.500 57.708 58.200 0.013 0.000 1.063 19 S CB 0.222 63.419 63.200 -0.005 0.000 0.972 19 S HN 0.349 nan 8.310 nan 0.000 0.486 20 L N 4.194 125.444 121.223 0.045 0.000 2.370 20 L HA 0.601 4.941 4.340 -0.001 0.000 0.266 20 L C 0.143 177.003 176.870 -0.016 0.000 1.002 20 L CA -0.639 54.225 54.840 0.040 0.000 0.818 20 L CB 1.879 44.007 42.059 0.115 0.000 1.325 20 L HN 0.566 nan 8.230 nan 0.000 0.418 21 R N 2.652 123.132 120.500 -0.033 0.000 2.204 21 R HA 0.546 4.885 4.340 -0.001 0.000 0.341 21 R C -1.490 174.718 176.300 -0.154 0.000 1.035 21 R CA -0.300 55.758 56.100 -0.069 0.000 0.887 21 R CB 0.235 30.516 30.300 -0.033 0.000 1.114 21 R HN 0.531 nan 8.270 nan 0.000 0.473 22 L N 4.852 125.901 121.223 -0.291 0.000 2.280 22 L HA 0.308 4.648 4.340 -0.001 0.000 0.287 22 L C 0.125 176.730 176.870 -0.442 0.000 1.023 22 L CA -0.776 53.654 54.840 -0.684 0.000 0.819 22 L CB 1.293 42.639 42.059 -1.187 0.000 1.212 22 L HN 0.842 nan 8.230 nan 0.000 0.420 23 H N 3.269 122.191 119.070 -0.248 0.000 2.355 23 H HA -0.248 4.307 4.556 -0.001 0.000 0.324 23 H C 1.345 176.639 175.328 -0.056 0.000 1.015 23 H CA 0.426 56.457 56.048 -0.029 0.000 1.101 23 H CB -0.481 29.351 29.762 0.117 0.000 1.555 23 H HN 1.121 nan 8.280 nan 0.000 0.386 24 G N -0.932 107.894 108.800 0.043 0.000 2.199 24 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.254 24 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.254 24 G C 0.162 175.055 174.900 -0.013 0.000 0.982 24 G CA 0.142 45.250 45.100 0.014 0.000 0.632 24 G HN 0.470 nan 8.290 nan 0.000 0.529 25 V N 1.579 121.467 119.914 -0.043 0.000 2.357 25 V HA 0.752 4.871 4.120 -0.001 0.000 0.284 25 V C 0.817 176.873 176.094 -0.064 0.000 1.018 25 V CA -0.502 61.770 62.300 -0.047 0.000 0.841 25 V CB 1.224 33.019 31.823 -0.046 0.000 0.991 25 V HN 1.145 nan 8.190 nan 0.000 0.437 26 A N 4.237 127.035 122.820 -0.036 0.000 2.522 26 A HA 0.541 4.861 4.320 -0.001 0.000 0.256 26 A C 0.479 178.050 177.584 -0.021 0.000 1.086 26 A CA 0.352 52.372 52.037 -0.027 0.000 0.763 26 A CB -0.151 18.841 19.000 -0.014 0.000 1.024 26 A HN 0.784 nan 8.150 nan 0.000 0.502 27 T N 2.136 116.681 114.554 -0.015 0.000 2.928 27 T HA 0.336 4.686 4.350 -0.001 0.000 0.296 27 T C -0.104 174.626 174.700 0.049 0.000 1.000 27 T CA -0.331 61.773 62.100 0.007 0.000 0.989 27 T CB 1.468 70.324 68.868 -0.019 0.000 1.005 27 T HN 0.645 nan 8.240 nan 0.000 0.442 28 S N 2.577 118.313 115.700 0.060 0.000 2.455 28 S HA 0.397 4.867 4.470 -0.001 0.000 0.278 28 S C 0.001 174.682 174.600 0.136 0.000 1.216 28 S CA -0.533 57.720 58.200 0.088 0.000 1.055 28 S CB -0.117 63.124 63.200 0.069 0.000 0.939 28 S HN 0.488 nan 8.310 nan 0.000 0.494 29 V N 7.602 127.642 119.914 0.210 0.000 2.370 29 V HA 0.455 4.575 4.120 -0.001 0.000 0.279 29 V C 0.227 176.524 176.094 0.338 0.000 1.029 29 V CA -0.573 61.883 62.300 0.259 0.000 0.870 29 V CB 1.199 33.224 31.823 0.336 0.000 0.984 29 V HN 0.753 nan 8.190 nan 0.000 0.451 30 R N 5.707 126.322 120.500 0.190 0.000 2.288 30 R HA 0.722 5.061 4.340 -0.001 0.000 0.326 30 R C -1.269 175.070 176.300 0.065 0.000 0.959 30 R CA -0.432 55.785 56.100 0.194 0.000 0.834 30 R CB 1.341 31.715 30.300 0.124 0.000 1.157 30 R HN 0.577 nan 8.270 nan 0.000 0.470 31 L N 2.025 123.298 121.223 0.084 0.000 2.388 31 L HA 0.377 4.716 4.340 -0.001 0.000 0.264 31 L C -0.260 176.636 176.870 0.045 0.000 0.998 31 L CA -1.265 53.459 54.840 -0.194 0.000 0.817 31 L CB 2.479 44.000 42.059 -0.897 0.000 1.338 31 L HN 0.424 nan 8.230 nan 0.000 0.414 32 E N 0.891 121.190 120.200 0.165 0.000 2.502 32 E HA -0.109 4.240 4.350 -0.001 0.000 0.261 32 E C 0.503 177.232 176.600 0.215 0.000 0.974 32 E CA 0.167 56.720 56.400 0.255 0.000 0.936 32 E CB 0.506 30.419 29.700 0.355 0.000 0.926 32 E HN 0.355 nan 8.360 nan 0.000 0.459 33 Q N 2.623 122.556 119.800 0.223 0.000 2.133 33 Q HA -0.214 4.126 4.340 -0.001 0.000 0.208 33 Q C 1.534 177.630 176.000 0.161 0.000 0.991 33 Q CA 1.539 57.502 55.803 0.268 0.000 0.867 33 Q CB -0.228 28.609 28.738 0.165 0.000 0.911 33 Q HN 0.673 nan 8.270 nan 0.000 0.417 34 L N -0.539 120.683 121.223 -0.002 0.000 2.131 34 L HA -0.055 4.285 4.340 -0.001 0.000 0.210 34 L C 1.790 178.546 176.870 -0.189 0.000 1.092 34 L CA 1.544 56.312 54.840 -0.121 0.000 0.759 34 L CB -0.532 41.391 42.059 -0.225 0.000 0.903 34 L HN 0.312 nan 8.230 nan 0.000 0.435 35 F N -1.932 117.983 119.950 -0.059 0.000 2.102 35 F HA -0.251 4.276 4.527 -0.000 0.000 0.298 35 F C 2.062 177.766 175.800 -0.161 0.000 1.105 35 F CA 1.745 59.638 58.000 -0.179 0.000 1.239 35 F CB -0.787 38.009 39.000 -0.340 0.000 0.991 35 F HN 0.101 nan 8.300 nan 0.000 0.474 36 W N 0.896 122.290 121.300 0.156 0.000 2.338 36 W HA -0.218 4.441 4.660 -0.001 0.000 0.304 36 W C 2.164 178.705 176.519 0.037 0.000 1.212 36 W CA 0.780 58.170 57.345 0.075 0.000 1.264 36 W CB -0.507 28.986 29.460 0.056 0.000 1.142 36 W HN -0.072 nan 8.180 nan 0.000 0.512 37 D N -0.008 120.541 120.400 0.248 0.000 2.104 37 D HA -0.176 4.464 4.640 -0.001 0.000 0.194 37 D C 2.226 178.582 176.300 0.094 0.000 0.994 37 D CA 1.589 55.670 54.000 0.135 0.000 0.830 37 D CB -0.908 39.939 40.800 0.078 0.000 0.959 37 D HN 0.011 nan 8.370 nan 0.000 0.452 38 V N 0.946 120.902 119.914 0.069 0.000 2.358 38 V HA -0.179 3.940 4.120 -0.001 0.000 0.246 38 V C 2.624 178.714 176.094 -0.007 0.000 1.047 38 V CA 0.990 63.319 62.300 0.048 0.000 1.035 38 V CB -0.411 31.450 31.823 0.062 0.000 0.658 38 V HN 0.185 nan 8.190 nan 0.000 0.452 39 L N -0.333 120.909 121.223 0.032 0.000 2.083 39 L HA -0.187 4.153 4.340 -0.001 0.000 0.209 39 L C 2.606 179.497 176.870 0.035 0.000 1.083 39 L CA 1.630 56.478 54.840 0.013 0.000 0.752 39 L CB -0.614 41.493 42.059 0.080 0.000 0.899 39 L HN 0.403 nan 8.230 nan 0.000 0.433 40 E N -0.175 120.081 120.200 0.093 0.000 2.110 40 E HA -0.281 4.069 4.350 -0.001 0.000 0.193 40 E C 2.011 178.623 176.600 0.020 0.000 0.988 40 E CA 1.246 57.687 56.400 0.068 0.000 0.804 40 E CB -0.048 29.702 29.700 0.084 0.000 0.745 40 E HN 0.507 nan 8.360 nan 0.000 0.458 41 E N 1.100 121.305 120.200 0.009 0.000 2.077 41 E HA -0.189 4.160 4.350 -0.001 0.000 0.193 41 E C 2.131 178.686 176.600 -0.075 0.000 0.989 41 E CA 0.820 57.219 56.400 -0.002 0.000 0.800 41 E CB -0.029 29.698 29.700 0.046 0.000 0.746 41 E HN 0.201 nan 8.360 nan 0.000 0.452 42 I N 1.089 121.533 120.570 -0.209 0.000 2.179 42 I HA -0.275 3.894 4.170 -0.001 0.000 0.242 42 I C 2.646 178.680 176.117 -0.138 0.000 1.088 42 I CA 1.110 62.209 61.300 -0.336 0.000 1.357 42 I CB -0.398 37.310 38.000 -0.487 0.000 1.051 42 I HN 0.210 nan 8.210 nan 0.000 0.409 43 A N 0.786 123.563 122.820 -0.073 0.000 1.883 43 A HA -0.207 4.112 4.320 -0.001 0.000 0.217 43 A C 2.548 180.127 177.584 -0.008 0.000 1.186 43 A CA 2.041 54.067 52.037 -0.020 0.000 0.624 43 A CB -0.999 18.009 19.000 0.013 0.000 0.822 43 A HN 0.441 nan 8.150 nan 0.000 0.444 44 A N -0.519 122.298 122.820 -0.004 0.000 1.940 44 A HA -0.195 4.124 4.320 -0.001 0.000 0.219 44 A C 2.223 179.812 177.584 0.009 0.000 1.176 44 A CA 1.853 53.894 52.037 0.007 0.000 0.631 44 A CB -0.515 18.493 19.000 0.013 0.000 0.814 44 A HN 0.568 nan 8.150 nan 0.000 0.446 45 R N -0.366 120.137 120.500 0.004 0.000 2.105 45 R HA -0.167 4.173 4.340 -0.001 0.000 0.239 45 R C 0.055 176.366 176.300 0.017 0.000 1.135 45 R CA 1.882 57.994 56.100 0.020 0.000 0.967 45 R CB -0.181 30.138 30.300 0.031 0.000 0.861 45 R HN 0.457 nan 8.270 nan 0.000 0.442 46 D N -0.588 119.816 120.400 0.007 0.000 2.559 46 D HA 0.246 4.886 4.640 -0.001 0.000 0.234 46 D C -0.116 176.192 176.300 0.013 0.000 1.226 46 D CA 0.680 54.688 54.000 0.012 0.000 0.830 46 D CB 1.128 41.934 40.800 0.010 0.000 1.028 46 D HN 0.474 nan 8.370 nan 0.000 0.492 50 V N 1.687 121.630 119.914 0.050 0.000 2.469 50 V HA -0.251 3.869 4.120 -0.001 0.000 0.251 50 V C 2.188 178.346 176.094 0.108 0.000 1.064 50 V CA 3.003 65.355 62.300 0.086 0.000 1.066 50 V CB -0.323 31.570 31.823 0.116 0.000 0.667 50 V HN 1.028 nan 8.190 nan 0.000 0.461 51 T N -2.060 112.539 114.554 0.076 0.000 2.746 51 T HA -0.323 4.027 4.350 -0.001 0.000 0.267 51 T C 1.825 176.577 174.700 0.087 0.000 1.039 51 T CA 1.949 64.098 62.100 0.081 0.000 1.142 51 T CB -0.506 68.386 68.868 0.040 0.000 0.866 51 T HN 0.590 nan 8.240 nan 0.000 0.444 52 Q N 0.378 120.218 119.800 0.067 0.000 2.119 52 Q HA -0.028 4.311 4.340 -0.001 0.000 0.201 52 Q C 2.271 178.322 176.000 0.084 0.000 0.972 52 Q CA 1.130 56.973 55.803 0.065 0.000 0.847 52 Q CB -0.358 28.408 28.738 0.048 0.000 0.903 52 Q HN 0.513 nan 8.270 nan 0.000 0.433 53 L N 0.461 121.736 121.223 0.086 0.000 2.012 53 L HA -0.183 4.157 4.340 -0.001 0.000 0.210 53 L C 1.956 178.916 176.870 0.150 0.000 1.073 53 L CA 1.825 56.722 54.840 0.096 0.000 0.748 53 L CB -0.454 41.648 42.059 0.072 0.000 0.891 53 L HN 0.355 nan 8.230 nan 0.000 0.431 54 I N -0.554 120.127 120.570 0.185 0.000 2.252 54 I HA -0.262 3.908 4.170 -0.001 0.000 0.245 54 I C 2.404 178.713 176.117 0.319 0.000 1.102 54 I CA 1.475 62.950 61.300 0.292 0.000 1.385 54 I CB -0.388 37.797 38.000 0.308 0.000 1.064 54 I HN 0.366 nan 8.210 nan 0.000 0.414 55 E N 0.538 120.850 120.200 0.187 0.000 2.110 55 E HA -0.199 4.151 4.350 -0.001 0.000 0.193 55 E C 2.331 179.004 176.600 0.121 0.000 0.988 55 E CA 0.903 57.370 56.400 0.112 0.000 0.804 55 E CB -0.045 29.689 29.700 0.057 0.000 0.745 55 E HN 0.401 nan 8.360 nan 0.000 0.458 56 R N 0.423 120.999 120.500 0.126 0.000 2.075 56 R HA -0.083 4.257 4.340 -0.001 0.000 0.232 56 R C 2.443 178.819 176.300 0.127 0.000 1.126 56 R CA 0.926 57.091 56.100 0.108 0.000 0.963 56 R CB -0.290 30.064 30.300 0.090 0.000 0.858 56 R HN 0.151 nan 8.270 nan 0.000 0.435 57 L N -0.663 120.684 121.223 0.207 0.000 2.012 57 L HA -0.250 4.089 4.340 -0.001 0.000 0.210 57 L C 2.355 179.357 176.870 0.219 0.000 1.073 57 L CA 1.445 56.456 54.840 0.286 0.000 0.748 57 L CB -0.576 41.767 42.059 0.473 0.000 0.891 57 L HN 0.204 nan 8.230 nan 0.000 0.431 58 Y N 1.217 121.541 120.300 0.039 0.000 2.097 58 Y HA -0.346 4.203 4.550 -0.001 0.000 0.282 58 Y C 2.396 178.070 175.900 -0.378 0.000 1.152 58 Y CA 2.053 59.888 58.100 -0.442 0.000 1.136 58 Y CB -0.230 37.781 38.460 -0.748 0.000 0.975 58 Y HN 0.235 nan 8.280 nan 0.000 0.498 59 D N -0.045 120.269 120.400 -0.143 0.000 2.104 59 D HA -0.176 4.463 4.640 -0.001 0.000 0.194 59 D C 2.053 178.298 176.300 -0.091 0.000 0.994 59 D CA 1.616 55.540 54.000 -0.127 0.000 0.830 59 D CB -0.243 40.594 40.800 0.061 0.000 0.959 59 D HN 0.462 nan 8.370 nan 0.000 0.452 60 E N 0.124 120.293 120.200 -0.052 0.000 2.152 60 E HA -0.099 4.251 4.350 -0.001 0.000 0.192 60 E C 2.206 178.764 176.600 -0.070 0.000 0.983 60 E CA 0.080 56.462 56.400 -0.031 0.000 0.818 60 E CB -0.235 29.464 29.700 -0.002 0.000 0.758 60 E HN 0.216 nan 8.360 nan 0.000 0.467 61 L N 0.641 121.758 121.223 -0.176 0.000 2.056 61 L HA -0.133 4.207 4.340 -0.001 0.000 0.207 61 L C 2.259 179.000 176.870 -0.214 0.000 1.078 61 L CA 1.165 55.860 54.840 -0.243 0.000 0.749 61 L CB -0.388 41.376 42.059 -0.491 0.000 0.901 61 L HN -0.116 nan 8.230 nan 0.000 0.433 62 V N -0.509 119.211 119.914 -0.324 0.000 2.407 62 V HA -0.329 3.791 4.120 -0.001 0.000 0.248 62 V C 2.518 178.564 176.094 -0.080 0.000 1.055 62 V CA 2.022 64.179 62.300 -0.238 0.000 1.049 62 V CB -0.714 30.956 31.823 -0.255 0.000 0.662 62 V HN 0.559 nan 8.190 nan 0.000 0.455 63 Q N -1.515 118.270 119.800 -0.026 0.000 2.119 63 Q HA -0.206 4.133 4.340 -0.001 0.000 0.201 63 Q C 2.184 178.226 176.000 0.069 0.000 0.972 63 Q CA 1.956 57.775 55.803 0.027 0.000 0.847 63 Q CB -0.204 28.561 28.738 0.045 0.000 0.903 63 Q HN 0.763 nan 8.270 nan 0.000 0.433 64 Y N 0.549 120.805 120.300 -0.074 0.000 2.243 64 Y HA -0.027 4.523 4.550 -0.000 0.000 0.293 64 Y C 1.786 177.648 175.900 -0.064 0.000 1.124 64 Y CA 1.179 59.245 58.100 -0.057 0.000 1.159 64 Y CB 0.413 38.840 38.460 -0.055 0.000 1.008 64 Y HN -0.135 nan 8.280 nan 0.000 0.527 65 R N -0.979 119.473 120.500 -0.080 0.000 2.308 65 R HA 0.274 4.614 4.340 -0.001 0.000 0.202 65 R C 1.549 177.773 176.300 -0.126 0.000 0.898 65 R CA 0.744 56.743 56.100 -0.169 0.000 1.046 65 R CB 0.283 30.509 30.300 -0.125 0.000 1.026 65 R HN 0.535 nan 8.270 nan 0.000 0.512 66 G N 1.765 110.508 108.800 -0.096 0.000 2.241 66 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.244 66 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.244 66 G C 0.026 174.878 174.900 -0.079 0.000 0.998 66 G CA 0.557 45.612 45.100 -0.075 0.000 0.621 66 G HN 0.481 nan 8.290 nan 0.000 0.519 67 E N -2.008 118.124 120.200 -0.113 0.000 2.442 67 E HA 0.692 5.042 4.350 -0.001 0.000 0.278 67 E C -0.565 175.901 176.600 -0.223 0.000 1.082 67 E CA -0.598 55.718 56.400 -0.140 0.000 0.861 67 E CB 0.892 30.543 29.700 -0.080 0.000 1.462 67 E HN 1.335 nan 8.360 nan 0.000 0.458 68 A N 0.722 123.374 122.820 -0.280 0.000 3.204 68 A HA 0.690 5.010 4.320 -0.001 0.000 0.327 68 A C 0.018 177.557 177.584 -0.074 0.000 0.998 68 A CA 0.011 51.856 52.037 -0.320 0.000 0.891 68 A CB -0.106 18.394 19.000 -0.833 0.000 1.061 68 A HN 0.703 nan 8.150 nan 0.000 0.478 69 A N 1.024 123.826 122.820 -0.029 0.000 2.425 69 A HA 0.464 4.783 4.320 -0.001 0.000 0.242 69 A C 0.837 178.476 177.584 0.092 0.000 1.077 69 A CA 0.005 52.064 52.037 0.037 0.000 0.781 69 A CB -0.174 18.834 19.000 0.014 0.000 1.020 69 A HN 1.019 nan 8.150 nan 0.000 0.494 70 N N -0.667 118.100 118.700 0.113 0.000 2.735 70 N HA -0.215 4.524 4.740 -0.001 0.000 0.248 70 N C 0.041 175.666 175.510 0.192 0.000 1.083 70 N CA 1.228 54.350 53.050 0.119 0.000 0.703 70 N CB -1.536 37.002 38.487 0.084 0.000 1.005 70 N HN 0.714 nan 8.380 nan 0.000 0.550 71 F N 1.065 121.064 119.950 0.082 0.000 2.186 71 F HA -0.096 4.430 4.527 -0.001 0.000 0.299 71 F C 2.247 178.135 175.800 0.147 0.000 1.090 71 F CA 1.759 59.843 58.000 0.140 0.000 1.307 71 F CB -0.208 38.902 39.000 0.184 0.000 1.019 71 F HN 0.138 nan 8.300 nan 0.000 0.489 72 T N -0.802 113.750 114.554 -0.004 0.000 2.708 72 T HA -0.169 4.181 4.350 -0.001 0.000 0.266 72 T C 2.257 176.804 174.700 -0.255 0.000 1.037 72 T CA 1.726 63.716 62.100 -0.182 0.000 1.146 72 T CB -0.493 68.325 68.868 -0.083 0.000 0.865 72 T HN 0.212 nan 8.240 nan 0.000 0.435 73 S N 0.932 116.550 115.700 -0.137 0.000 2.382 73 S HA -0.060 4.409 4.470 -0.001 0.000 0.228 73 S C 1.627 176.132 174.600 -0.158 0.000 1.027 73 S CA 0.891 58.998 58.200 -0.155 0.000 0.991 73 S CB -0.490 62.676 63.200 -0.058 0.000 0.823 73 S HN 0.538 nan 8.310 nan 0.000 0.469 74 F N 2.487 122.308 119.950 -0.215 0.000 2.095 74 F HA -0.120 4.407 4.527 -0.000 0.000 0.298 74 F C 1.741 177.364 175.800 -0.294 0.000 1.104 74 F CA 1.343 59.225 58.000 -0.197 0.000 1.232 74 F CB -0.443 38.490 39.000 -0.111 0.000 0.987 74 F HN 0.101 nan 8.300 nan 0.000 0.475 75 L N 0.031 120.923 121.223 -0.552 0.000 2.083 75 L HA -0.215 4.124 4.340 -0.001 0.000 0.209 75 L C 2.697 179.222 176.870 -0.575 0.000 1.083 75 L CA 1.425 55.891 54.840 -0.623 0.000 0.752 75 L CB -0.742 40.961 42.059 -0.593 0.000 0.899 75 L HN 0.099 nan 8.230 nan 0.000 0.433 76 R N -0.425 119.684 120.500 -0.651 0.000 2.073 76 R HA -0.133 4.206 4.340 -0.001 0.000 0.234 76 R C 2.244 178.319 176.300 -0.375 0.000 1.134 76 R CA 1.372 56.970 56.100 -0.836 0.000 0.952 76 R CB -0.576 29.152 30.300 -0.955 0.000 0.850 76 R HN 0.195 nan 8.270 nan 0.000 0.433 77 V N 0.427 120.141 119.914 -0.335 0.000 2.515 77 V HA -0.274 3.846 4.120 -0.001 0.000 0.250 77 V C 2.456 178.402 176.094 -0.247 0.000 1.058 77 V CA 1.370 63.540 62.300 -0.217 0.000 1.064 77 V CB -0.408 31.317 31.823 -0.163 0.000 0.675 77 V HN 0.477 nan 8.190 nan 0.000 0.461 78 C N -0.769 118.265 119.300 -0.444 0.000 2.413 78 C HA -0.218 4.241 4.460 -0.001 0.000 0.276 78 C C 2.939 177.861 174.990 -0.114 0.000 1.248 78 C CA 1.172 59.975 59.018 -0.357 0.000 1.742 78 C CB -1.316 26.132 27.740 -0.487 0.000 2.017 78 C HN 0.683 nan 8.230 nan 0.000 0.481 79 C N -0.450 118.819 119.300 -0.052 0.000 2.446 79 C HA -0.059 4.401 4.460 -0.001 0.000 0.277 79 C C 2.533 177.621 174.990 0.163 0.000 1.275 79 C CA 0.756 59.844 59.018 0.117 0.000 1.727 79 C CB -1.488 26.430 27.740 0.297 0.000 2.010 79 C HN 0.635 nan 8.230 nan 0.000 0.486 80 L N 1.272 122.578 121.223 0.138 0.000 2.027 80 L HA -0.075 4.264 4.340 -0.001 0.000 0.206 80 L C 2.676 179.586 176.870 0.066 0.000 1.074 80 L CA 1.794 56.698 54.840 0.106 0.000 0.745 80 L CB -0.695 41.421 42.059 0.095 0.000 0.898 80 L HN 0.234 nan 8.230 nan 0.000 0.433 81 R N -1.992 118.534 120.500 0.044 0.000 2.081 81 R HA -0.236 4.104 4.340 -0.001 0.000 0.235 81 R C 2.265 178.609 176.300 0.074 0.000 1.131 81 R CA 1.760 57.884 56.100 0.041 0.000 0.960 81 R CB -0.810 29.502 30.300 0.019 0.000 0.856 81 R HN 0.412 nan 8.270 nan 0.000 0.436 82 Y N 2.032 122.313 120.300 -0.032 0.000 2.114 82 Y HA -0.307 4.242 4.550 -0.001 0.000 0.282 82 Y C 2.283 178.174 175.900 -0.016 0.000 1.165 82 Y CA 1.694 59.780 58.100 -0.024 0.000 1.148 82 Y CB -0.120 38.326 38.460 -0.023 0.000 0.972 82 Y HN 0.011 nan 8.280 nan 0.000 0.504 83 Q N -0.537 119.229 119.800 -0.056 0.000 2.083 83 Q HA -0.107 4.233 4.340 -0.001 0.000 0.198 83 Q C 2.590 178.520 176.000 -0.117 0.000 0.969 83 Q CA 1.503 57.218 55.803 -0.147 0.000 0.838 83 Q CB -0.888 27.832 28.738 -0.030 0.000 0.900 83 Q HN 0.471 nan 8.270 nan 0.000 0.436 84 V N 1.584 121.467 119.914 -0.053 0.000 2.287 84 V HA -0.272 3.848 4.120 -0.001 0.000 0.248 84 V C 2.455 178.509 176.094 -0.067 0.000 1.053 84 V CA 1.629 63.904 62.300 -0.041 0.000 1.027 84 V CB -0.686 31.132 31.823 -0.008 0.000 0.646 84 V HN 0.258 nan 8.190 nan 0.000 0.447 85 L N -0.780 120.394 121.223 -0.081 0.000 2.093 85 L HA -0.218 4.122 4.340 -0.001 0.000 0.208 85 L C 2.696 179.490 176.870 -0.127 0.000 1.085 85 L CA 1.546 56.333 54.840 -0.088 0.000 0.755 85 L CB -0.642 41.378 42.059 -0.064 0.000 0.904 85 L HN 0.378 nan 8.230 nan 0.000 0.435 86 Q N -0.150 119.523 119.800 -0.212 0.000 2.050 86 Q HA -0.218 4.122 4.340 -0.001 0.000 0.202 86 Q C 2.470 178.390 176.000 -0.134 0.000 0.980 86 Q CA 1.708 57.381 55.803 -0.217 0.000 0.840 86 Q CB -0.305 28.226 28.738 -0.346 0.000 0.898 86 Q HN 0.573 nan 8.270 nan 0.000 0.424 87 A N 1.268 124.020 122.820 -0.114 0.000 1.978 87 A HA -0.175 4.145 4.320 -0.001 0.000 0.220 87 A C 1.659 179.209 177.584 -0.056 0.000 1.170 87 A CA 1.226 53.219 52.037 -0.073 0.000 0.636 87 A CB -0.190 18.777 19.000 -0.055 0.000 0.810 87 A HN 0.219 nan 8.150 nan 0.000 0.448 88 E N -0.946 119.220 120.200 -0.057 0.000 2.476 88 E HA 0.171 4.521 4.350 -0.001 0.000 0.191 88 E C 1.148 177.718 176.600 -0.049 0.000 1.064 88 E CA 0.532 56.905 56.400 -0.046 0.000 0.866 88 E CB -0.339 29.336 29.700 -0.041 0.000 0.952 88 E HN 0.747 nan 8.360 nan 0.000 0.492 89 G N 2.218 110.983 108.800 -0.058 0.000 2.187 89 G HA2 -0.388 3.572 3.960 -0.001 0.000 0.261 89 G HA3 -0.388 3.572 3.960 -0.001 0.000 0.261 89 G C 1.070 175.938 174.900 -0.052 0.000 1.000 89 G CA 0.908 45.976 45.100 -0.053 0.000 0.718 89 G HN 0.326 nan 8.290 nan 0.000 0.519 90 R N -0.884 119.580 120.500 -0.060 0.000 2.140 90 R HA 0.355 4.694 4.340 -0.001 0.000 0.213 90 R C 1.148 177.418 176.300 -0.051 0.000 1.059 90 R CA 0.629 56.695 56.100 -0.056 0.000 1.000 90 R CB 0.345 30.606 30.300 -0.065 0.000 0.910 90 R HN 0.492 nan 8.270 nan 0.000 0.455 91 I N 2.436 122.967 120.570 -0.065 0.000 2.354 91 I HA 0.268 4.438 4.170 -0.001 0.000 0.292 91 I C -2.318 173.759 176.117 -0.068 0.000 0.989 91 I CA -2.830 58.437 61.300 -0.055 0.000 1.188 91 I CB 1.834 39.794 38.000 -0.066 0.000 1.342 91 I HN -0.259 nan 8.210 nan 0.000 0.457 92 P HA 0.021 nan 4.420 nan 0.000 0.265 92 P C 0.297 177.570 177.300 -0.044 0.000 1.193 92 P CA 0.020 63.100 63.100 -0.033 0.000 0.765 92 P CB 0.935 32.629 31.700 -0.011 0.000 0.823 93 A N 2.712 125.502 122.820 -0.051 0.000 2.014 93 A HA -0.097 4.222 4.320 -0.001 0.000 0.218 93 A C 1.069 178.643 177.584 -0.017 0.000 1.163 93 A CA 0.918 52.923 52.037 -0.054 0.000 0.652 93 A CB -0.771 18.197 19.000 -0.054 0.000 0.808 93 A HN 0.508 nan 8.150 nan 0.000 0.449 94 D N 0.470 120.866 120.400 -0.007 0.000 2.349 94 D HA 0.362 5.002 4.640 -0.001 0.000 0.266 94 D C 1.047 177.362 176.300 0.024 0.000 1.293 94 D CA 0.587 54.591 54.000 0.007 0.000 0.926 94 D CB 0.951 41.753 40.800 0.003 0.000 1.090 94 D HN 0.173 nan 8.370 nan 0.000 0.502 95 A N 3.297 126.139 122.820 0.037 0.000 2.239 95 A HA -0.091 4.228 4.320 -0.001 0.000 0.209 95 A C 1.982 179.590 177.584 0.041 0.000 1.171 95 A CA 0.882 52.953 52.037 0.056 0.000 0.768 95 A CB -0.286 18.755 19.000 0.067 0.000 0.790 95 A HN 0.584 nan 8.150 nan 0.000 0.478 96 T N -0.663 113.908 114.554 0.028 0.000 3.051 96 T HA 0.059 4.409 4.350 -0.001 0.000 0.269 96 T C 0.374 175.088 174.700 0.023 0.000 1.127 96 T CA 0.759 62.873 62.100 0.022 0.000 1.107 96 T CB -0.549 68.328 68.868 0.015 0.000 0.898 96 T HN 0.053 nan 8.240 nan 0.000 0.517 97 V N 4.530 124.460 119.914 0.027 0.000 2.353 97 V HA 0.325 4.444 4.120 -0.001 0.000 0.264 97 V C -2.236 173.881 176.094 0.038 0.000 1.049 97 V CA -2.087 60.229 62.300 0.027 0.000 0.896 97 V CB 0.927 32.763 31.823 0.021 0.000 1.025 97 V HN 0.228 nan 8.190 nan 0.000 0.475 98 P HA 0.232 nan 4.420 nan 0.000 0.269 98 P C 1.108 178.432 177.300 0.041 0.000 1.209 98 P CA -0.043 63.078 63.100 0.035 0.000 0.776 98 P CB 0.847 32.563 31.700 0.025 0.000 0.876 99 I N 1.665 122.265 120.570 0.050 0.000 2.286 99 I HA -0.229 3.940 4.170 -0.001 0.000 0.248 99 I C 2.205 178.343 176.117 0.035 0.000 1.115 99 I CA 1.406 62.739 61.300 0.055 0.000 1.392 99 I CB -0.425 37.615 38.000 0.066 0.000 1.065 99 I HN 0.366 nan 8.210 nan 0.000 0.418 100 R N 0.589 121.105 120.500 0.027 0.000 2.237 100 R HA -0.092 4.247 4.340 -0.001 0.000 0.219 100 R C 2.298 178.609 176.300 0.018 0.000 1.080 100 R CA 1.420 57.533 56.100 0.021 0.000 0.995 100 R CB -0.234 30.078 30.300 0.019 0.000 0.875 100 R HN 0.466 nan 8.270 nan 0.000 0.462 101 S N -0.238 115.474 115.700 0.019 0.000 2.558 101 S HA 0.100 4.570 4.470 -0.001 0.000 0.217 101 S C 0.876 175.484 174.600 0.013 0.000 0.975 101 S CA -0.201 58.008 58.200 0.015 0.000 0.912 101 S CB 0.019 63.229 63.200 0.015 0.000 0.776 101 S HN 0.058 nan 8.310 nan 0.000 0.526 102 L N 1.773 123.005 121.223 0.015 0.000 2.456 102 L HA 0.421 4.761 4.340 -0.001 0.000 0.257 102 L C 0.213 177.086 176.870 0.005 0.000 1.162 102 L CA -0.676 54.169 54.840 0.009 0.000 0.808 102 L CB 0.284 42.350 42.059 0.012 0.000 1.136 102 L HN 0.133 nan 8.230 nan 0.000 0.466 103 D N 0.600 121.000 120.400 -0.001 0.000 2.380 103 D HA 0.261 4.900 4.640 -0.001 0.000 0.230 103 D C 0.609 176.902 176.300 -0.012 0.000 1.154 103 D CA -0.177 53.820 54.000 -0.004 0.000 0.859 103 D CB 1.866 42.662 40.800 -0.006 0.000 1.045 103 D HN 0.576 nan 8.370 nan 0.000 0.495 104 A N 4.554 127.369 122.820 -0.009 0.000 1.933 104 A HA -0.206 4.113 4.320 -0.001 0.000 0.218 104 A C 1.907 179.470 177.584 -0.035 0.000 1.175 104 A CA 1.117 53.144 52.037 -0.017 0.000 0.628 104 A CB -0.433 18.563 19.000 -0.007 0.000 0.814 104 A HN 0.652 nan 8.150 nan 0.000 0.444 105 Q N -0.091 119.696 119.800 -0.022 0.000 2.096 105 Q HA -0.192 4.147 4.340 -0.001 0.000 0.204 105 Q C 2.237 178.205 176.000 -0.054 0.000 0.982 105 Q CA 2.039 57.826 55.803 -0.027 0.000 0.850 105 Q CB -0.458 28.279 28.738 -0.002 0.000 0.901 105 Q HN 0.583 nan 8.270 nan 0.000 0.422 106 A N -0.208 122.587 122.820 -0.042 0.000 1.930 106 A HA -0.087 4.232 4.320 -0.001 0.000 0.217 106 A C 2.336 179.879 177.584 -0.069 0.000 1.175 106 A CA 1.390 53.399 52.037 -0.046 0.000 0.627 106 A CB -0.539 18.443 19.000 -0.029 0.000 0.815 106 A HN 0.257 nan 8.150 nan 0.000 0.443 107 V N -0.131 119.740 119.914 -0.071 0.000 2.358 107 V HA -0.207 3.912 4.120 -0.001 0.000 0.246 107 V C 2.382 178.387 176.094 -0.147 0.000 1.047 107 V CA 1.944 64.194 62.300 -0.083 0.000 1.035 107 V CB -0.564 31.226 31.823 -0.055 0.000 0.658 107 V HN 0.564 nan 8.190 nan 0.000 0.452 108 L N -0.294 120.798 121.223 -0.219 0.000 2.354 108 L HA 0.131 4.471 4.340 -0.001 0.000 0.212 108 L C 1.409 177.938 176.870 -0.569 0.000 1.091 108 L CA -0.017 54.544 54.840 -0.465 0.000 0.828 108 L CB -0.253 41.464 42.059 -0.570 0.000 0.973 108 L HN 0.369 nan 8.230 nan 0.000 0.461 109 R N 0.931 121.254 120.500 -0.295 0.000 2.585 109 R HA 0.190 4.530 4.340 -0.001 0.000 0.275 109 R C 0.895 177.125 176.300 -0.117 0.000 1.018 109 R CA 0.695 56.693 56.100 -0.171 0.000 1.072 109 R CB -0.032 30.230 30.300 -0.063 0.000 0.953 109 R HN 0.195 nan 8.270 nan 0.000 0.419 110 G N 2.170 110.957 108.800 -0.021 0.000 2.179 110 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.260 110 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.260 110 G C 0.185 175.109 174.900 0.040 0.000 0.977 110 G CA 0.198 45.313 45.100 0.024 0.000 0.641 110 G HN 0.517 nan 8.290 nan 0.000 0.533 111 L N 2.161 123.388 121.223 0.006 0.000 2.467 111 L HA 0.320 4.660 4.340 -0.001 0.000 0.270 111 L C -0.890 176.116 176.870 0.226 0.000 1.205 111 L CA -1.586 53.299 54.840 0.074 0.000 0.828 111 L CB 0.209 42.257 42.059 -0.019 0.000 1.101 111 L HN 0.030 nan 8.230 nan 0.000 0.479 112 P HA 0.010 nan 4.420 nan 0.000 0.270 112 P C -0.135 177.256 177.300 0.151 0.000 1.223 112 P CA -0.282 62.893 63.100 0.126 0.000 0.785 112 P CB 0.730 32.475 31.700 0.075 0.000 0.923 113 A N 2.299 125.158 122.820 0.065 0.000 2.168 113 A HA -0.150 4.169 4.320 -0.001 0.000 0.215 113 A C 1.618 179.198 177.584 -0.007 0.000 1.152 113 A CA 1.119 53.143 52.037 -0.022 0.000 0.716 113 A CB -1.084 17.885 19.000 -0.052 0.000 0.794 113 A HN 0.707 nan 8.150 nan 0.000 0.465 114 N N 0.063 118.784 118.700 0.036 0.000 2.467 114 N HA 0.001 4.740 4.740 -0.001 0.000 0.184 114 N C 1.066 176.619 175.510 0.073 0.000 1.106 114 N CA 0.672 53.746 53.050 0.040 0.000 0.892 114 N CB -0.337 38.169 38.487 0.031 0.000 0.969 114 N HN 0.491 nan 8.380 nan 0.000 0.454 115 L N -0.989 120.311 121.223 0.128 0.000 2.616 115 L HA 0.262 4.601 4.340 -0.001 0.000 0.229 115 L C -0.202 176.838 176.870 0.285 0.000 1.110 115 L CA -0.177 54.764 54.840 0.169 0.000 0.884 115 L CB -0.035 42.111 42.059 0.145 0.000 1.115 115 L HN 0.222 nan 8.230 nan 0.000 0.481 116 Y N -4.074 116.251 120.300 0.043 0.000 2.702 116 Y HA 0.452 5.002 4.550 -0.000 0.000 0.336 116 Y C -1.860 174.084 175.900 0.073 0.000 1.203 116 Y CA -1.539 56.596 58.100 0.058 0.000 1.072 116 Y CB 0.970 39.457 38.460 0.045 0.000 1.327 116 Y HN -0.281 nan 8.280 nan 0.000 0.456 117 D N 1.305 121.676 120.400 -0.048 0.000 2.233 117 D HA 0.216 4.855 4.640 -0.001 0.000 0.240 117 D C 0.660 176.878 176.300 -0.136 0.000 1.074 117 D CA 0.202 54.133 54.000 -0.116 0.000 0.838 117 D CB 2.174 43.067 40.800 0.154 0.000 1.124 117 D HN 0.729 nan 8.370 nan 0.000 0.475 118 S N 3.484 119.014 115.700 -0.283 0.000 2.481 118 S HA -0.095 4.375 4.470 -0.001 0.000 0.231 118 S C 1.104 175.758 174.600 0.091 0.000 0.996 118 S CA 0.014 58.168 58.200 -0.075 0.000 0.942 118 S CB 0.063 63.199 63.200 -0.106 0.000 0.768 118 S HN 0.479 nan 8.310 nan 0.000 0.520 119 R N 3.629 124.194 120.500 0.108 0.000 2.370 119 R HA 0.247 4.587 4.340 -0.001 0.000 0.309 119 R C -2.452 174.003 176.300 0.259 0.000 1.059 119 R CA -1.532 54.665 56.100 0.161 0.000 0.981 119 R CB 0.335 30.706 30.300 0.118 0.000 0.972 119 R HN 0.218 nan 8.270 nan 0.000 0.437 120 P HA 0.058 nan 4.420 nan 0.000 0.276 120 P C -0.290 177.108 177.300 0.163 0.000 1.252 120 P CA -0.345 62.838 63.100 0.138 0.000 0.802 120 P CB 0.740 32.496 31.700 0.093 0.000 1.035 121 L N 0.464 121.705 121.223 0.030 0.000 2.467 121 L HA 0.222 4.561 4.340 -0.001 0.000 0.270 121 L C 1.715 178.631 176.870 0.075 0.000 1.205 121 L CA -0.092 54.760 54.840 0.019 0.000 0.828 121 L CB -0.277 41.730 42.059 -0.087 0.000 1.101 121 L HN 0.531 nan 8.230 nan 0.000 0.479 122 G N 0.000 108.858 108.800 0.097 0.000 5.446 122 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 122 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 122 G CA 0.000 45.140 45.100 0.067 0.000 0.502 122 G HN 0.000 nan 8.290 nan 0.000 0.925