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 2b9m_1_L DATA FIRST_RESID 5 DATA SEQUENCE PTINQLVRKG REKVRKKSKV PALKGAPFRR GVCTVVRTVT PKKPNSALRK DATA SEQUENCE VAKVRLTSGY EVTAYIPGEG HNLQEHSVVL IRGGRVKDLP GVRYHIVRGV DATA SEQUENCE YDAAGVKDRK KSRSKYGTKK PKEA 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.300 177.300 -0.001 0.000 1.155 5 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 5 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 6 T N -0.539 114.014 114.554 -0.001 0.000 2.860 6 T HA 0.263 4.613 4.350 -0.000 0.000 0.299 6 T C 1.522 176.222 174.700 -0.001 0.000 1.045 6 T CA -0.779 61.321 62.100 -0.001 0.000 1.071 6 T CB 0.514 69.381 68.868 -0.001 0.000 0.985 6 T HN 0.272 nan 8.240 nan 0.000 0.537 7 I N 0.976 121.546 120.570 -0.001 0.000 2.756 7 I HA -0.075 4.095 4.170 -0.000 0.000 0.262 7 I C 2.020 178.136 176.117 -0.001 0.000 1.225 7 I CA 0.607 61.907 61.300 -0.001 0.000 1.472 7 I CB -1.746 36.253 38.000 -0.001 0.000 1.094 7 I HN 0.609 nan 8.210 nan 0.000 0.454 8 N N 1.563 120.262 118.700 -0.001 0.000 2.109 8 N HA -0.140 4.600 4.740 -0.000 0.000 0.188 8 N C 1.827 177.336 175.510 -0.001 0.000 1.034 8 N CA 1.142 54.192 53.050 -0.001 0.000 0.846 8 N CB -0.252 38.234 38.487 -0.001 0.000 1.010 8 N HN 0.473 nan 8.380 nan 0.000 0.425 9 Q N 0.215 120.015 119.800 -0.001 0.000 2.364 9 Q HA 0.065 4.405 4.340 -0.000 0.000 0.207 9 Q C 1.849 177.848 176.000 -0.001 0.000 0.970 9 Q CA 0.540 56.342 55.803 -0.001 0.000 0.888 9 Q CB 0.074 28.811 28.738 -0.001 0.000 0.951 9 Q HN 0.353 nan 8.270 nan 0.000 0.469 10 L N -1.053 120.170 121.223 -0.001 0.000 2.162 10 L HA -0.079 4.261 4.340 -0.000 0.000 0.205 10 L C 2.137 179.007 176.870 -0.001 0.000 1.086 10 L CA 0.300 55.140 54.840 -0.001 0.000 0.778 10 L CB -0.234 41.825 42.059 -0.001 0.000 0.928 10 L HN 0.055 nan 8.230 nan 0.000 0.446 11 V N 0.030 119.944 119.914 -0.001 0.000 2.255 11 V HA -0.290 3.829 4.120 -0.000 0.000 0.247 11 V C 2.584 178.678 176.094 -0.001 0.000 1.051 11 V CA 1.766 64.066 62.300 -0.001 0.000 1.018 11 V CB -0.483 31.340 31.823 -0.001 0.000 0.641 11 V HN 0.371 nan 8.190 nan 0.000 0.445 12 R N -0.070 120.430 120.500 -0.001 0.000 2.150 12 R HA -0.118 4.222 4.340 -0.000 0.000 0.197 12 R C 2.376 178.675 176.300 -0.001 0.000 1.084 12 R CA 1.459 57.559 56.100 -0.001 0.000 0.998 12 R CB -0.429 29.870 30.300 -0.001 0.000 0.737 12 R HN 0.219 nan 8.270 nan 0.000 0.503 13 K N -0.123 120.277 120.400 -0.001 0.000 2.160 13 K HA -0.081 4.239 4.320 -0.000 0.000 0.206 13 K C 1.041 177.640 176.600 -0.001 0.000 1.047 13 K CA 1.186 57.473 56.287 -0.001 0.000 0.930 13 K CB -0.615 31.884 32.500 -0.001 0.000 0.720 13 K HN 0.659 nan 8.250 nan 0.000 0.450 14 G N 0.151 108.950 108.800 -0.001 0.000 2.598 14 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.244 14 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.244 14 G C -0.861 174.038 174.900 -0.001 0.000 1.302 14 G CA -0.082 45.017 45.100 -0.001 0.000 0.903 14 G HN 0.203 nan 8.290 nan 0.000 0.575 15 R N 0.151 120.651 120.500 -0.001 0.000 2.538 15 R HA 0.381 4.721 4.340 -0.000 0.000 0.292 15 R C -0.571 175.728 176.300 -0.001 0.000 1.008 15 R CA -0.765 55.334 56.100 -0.001 0.000 0.896 15 R CB 2.101 32.400 30.300 -0.001 0.000 1.187 15 R HN 0.674 nan 8.270 nan 0.000 0.440 16 E N 3.026 123.225 120.200 -0.002 0.000 2.316 16 E HA 0.064 4.414 4.350 -0.000 0.000 0.275 16 E C -0.118 176.480 176.600 -0.002 0.000 1.029 16 E CA -0.047 56.352 56.400 -0.002 0.000 0.871 16 E CB 0.938 30.637 29.700 -0.002 0.000 1.022 16 E HN 0.191 nan 8.360 nan 0.000 0.418 17 K N 1.479 121.878 120.400 -0.002 0.000 2.168 17 K HA -0.042 4.278 4.320 -0.000 0.000 0.244 17 K C 0.728 177.327 176.600 -0.003 0.000 1.065 17 K CA -0.089 56.196 56.287 -0.002 0.000 0.808 17 K CB 0.542 33.040 32.500 -0.002 0.000 1.080 17 K HN 0.327 nan 8.250 nan 0.000 0.526 18 V N -0.257 119.655 119.914 -0.003 0.000 2.908 18 V HA 0.061 4.181 4.120 -0.000 0.000 0.240 18 V C 0.228 176.320 176.094 -0.004 0.000 1.117 18 V CA -0.021 62.278 62.300 -0.003 0.000 1.133 18 V CB -0.220 31.601 31.823 -0.004 0.000 0.857 18 V HN 0.919 nan 8.190 nan 0.000 0.478 19 R N 1.193 121.691 120.500 -0.004 0.000 1.094 19 R HA -0.164 4.176 4.340 -0.000 0.000 0.425 19 R C -0.732 175.565 176.300 -0.005 0.000 1.354 19 R CA 0.161 56.259 56.100 -0.004 0.000 1.170 19 R CB -0.240 30.058 30.300 -0.003 0.000 3.409 19 R HN 0.436 nan 8.270 nan 0.000 0.505 20 K N 4.188 124.584 120.400 -0.006 0.000 2.312 20 K HA 0.130 4.450 4.320 -0.000 0.000 0.287 20 K C -0.190 176.406 176.600 -0.007 0.000 1.062 20 K CA -0.273 56.009 56.287 -0.008 0.000 0.934 20 K CB 0.801 33.295 32.500 -0.010 0.000 1.027 20 K HN 0.282 nan 8.250 nan 0.000 0.478 21 K N 2.303 122.698 120.400 -0.008 0.000 2.142 21 K HA 0.035 4.355 4.320 -0.000 0.000 0.250 21 K C -0.193 176.402 176.600 -0.009 0.000 1.148 21 K CA -0.177 56.106 56.287 -0.006 0.000 1.040 21 K CB 0.571 33.068 32.500 -0.006 0.000 1.569 21 K HN 0.436 nan 8.250 nan 0.000 0.361 22 S N 1.948 117.644 115.700 -0.006 0.000 3.746 22 S HA -0.131 4.339 4.470 -0.000 0.000 0.446 22 S C 1.290 175.881 174.600 -0.016 0.000 1.133 22 S CA 0.307 58.502 58.200 -0.009 0.000 1.060 22 S CB -0.078 63.124 63.200 0.003 0.000 0.729 22 S HN 0.469 nan 8.310 nan 0.000 0.510 23 K N 3.635 124.014 120.400 -0.034 0.000 2.439 23 K HA 0.085 4.405 4.320 -0.000 0.000 0.197 23 K C -0.274 176.275 176.600 -0.085 0.000 1.041 23 K CA 0.619 56.873 56.287 -0.055 0.000 0.970 23 K CB 0.289 32.749 32.500 -0.067 0.000 0.773 23 K HN 0.436 nan 8.250 nan 0.000 0.479 24 V N 2.433 122.299 119.914 -0.081 0.000 2.559 24 V HA 0.236 4.356 4.120 -0.000 0.000 0.289 24 V C -2.626 173.482 176.094 0.024 0.000 1.036 24 V CA -1.353 60.873 62.300 -0.123 0.000 0.887 24 V CB 1.696 33.367 31.823 -0.253 0.000 1.022 24 V HN 0.068 nan 8.190 nan 0.000 0.442 25 P HA 0.285 nan 4.420 nan 0.000 0.225 25 P C 0.609 178.137 177.300 0.380 0.000 1.813 25 P CA -0.151 63.101 63.100 0.252 0.000 1.013 25 P CB 0.852 32.728 31.700 0.293 0.000 1.961 26 A N 2.255 125.251 122.820 0.294 0.000 2.250 26 A HA 0.126 4.446 4.320 -0.000 0.000 0.208 26 A C 0.698 178.300 177.584 0.030 0.000 1.254 26 A CA -0.185 52.041 52.037 0.316 0.000 0.858 26 A CB -1.238 17.924 19.000 0.270 0.000 0.820 26 A HN 0.493 nan 8.150 nan 0.000 0.484 27 L N -2.217 118.974 121.223 -0.053 0.000 0.917 27 L HA -0.314 4.026 4.340 -0.000 0.000 0.366 27 L C 0.907 177.718 176.870 -0.098 0.000 1.004 27 L CA 1.446 56.161 54.840 -0.209 0.000 1.219 27 L CB -0.638 41.114 42.059 -0.511 0.000 0.252 27 L HN 0.744 nan 8.230 nan 0.000 0.192 28 K N 1.687 122.046 120.400 -0.069 0.000 3.564 28 K HA -0.249 4.071 4.320 -0.000 0.000 0.278 28 K C 1.043 177.628 176.600 -0.024 0.000 1.048 28 K CA 1.790 58.053 56.287 -0.040 0.000 1.109 28 K CB -1.701 30.772 32.500 -0.046 0.000 1.405 28 K HN 2.242 nan 8.250 nan 0.000 0.452 29 G N 0.839 109.630 108.800 -0.016 0.000 2.221 29 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.265 29 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.265 29 G C 0.174 175.047 174.900 -0.045 0.000 1.041 29 G CA 0.733 45.822 45.100 -0.018 0.000 0.807 29 G HN 0.888 nan 8.290 nan 0.000 0.502 30 A N -0.130 122.660 122.820 -0.050 0.000 2.332 30 A HA 0.761 5.081 4.320 -0.000 0.000 0.258 30 A C 0.298 177.799 177.584 -0.138 0.000 1.087 30 A CA -0.174 51.821 52.037 -0.070 0.000 0.802 30 A CB 0.292 19.265 19.000 -0.045 0.000 1.042 30 A HN 0.171 nan 8.150 nan 0.000 0.489 31 P HA -0.114 nan 4.420 nan 0.000 0.212 31 P C -0.247 176.609 177.300 -0.740 0.000 1.174 31 P CA 1.517 64.310 63.100 -0.513 0.000 0.934 31 P CB -0.045 31.456 31.700 -0.332 0.000 0.791 32 F N -3.465 116.506 119.950 0.036 0.000 2.599 32 F HA 0.593 5.120 4.527 -0.000 0.000 0.311 32 F C 0.343 176.168 175.800 0.042 0.000 1.076 32 F CA -0.858 57.171 58.000 0.049 0.000 0.937 32 F CB 1.665 40.693 39.000 0.047 0.000 1.282 32 F HN -0.422 nan 8.300 nan 0.000 0.460 33 R N 1.307 121.955 120.500 0.247 0.000 2.561 33 R HA 0.539 4.879 4.340 -0.000 0.000 0.297 33 R C -1.166 175.192 176.300 0.097 0.000 0.969 33 R CA -0.772 55.392 56.100 0.106 0.000 0.879 33 R CB 1.783 32.084 30.300 0.001 0.000 1.178 33 R HN 0.744 nan 8.270 nan 0.000 0.445 34 R N 2.392 122.925 120.500 0.054 0.000 2.393 34 R HA 0.743 5.083 4.340 -0.000 0.000 0.310 34 R C -0.860 175.397 176.300 -0.072 0.000 0.968 34 R CA -0.325 55.778 56.100 0.005 0.000 0.867 34 R CB 1.427 31.681 30.300 -0.076 0.000 1.124 34 R HN 0.799 nan 8.270 nan 0.000 0.450 35 G N 1.499 110.252 108.800 -0.078 0.000 2.650 35 G HA2 0.393 4.353 3.960 -0.000 0.000 0.310 35 G HA3 0.393 4.353 3.960 -0.000 0.000 0.310 35 G C -1.794 173.058 174.900 -0.079 0.000 1.270 35 G CA -0.437 44.614 45.100 -0.083 0.000 0.810 35 G HN 0.420 nan 8.290 nan 0.000 0.493 36 V N -0.015 119.855 119.914 -0.074 0.000 2.540 36 V HA 0.344 4.464 4.120 -0.000 0.000 0.302 36 V C -0.297 175.746 176.094 -0.086 0.000 1.035 36 V CA -0.644 61.608 62.300 -0.080 0.000 0.873 36 V CB 1.444 33.215 31.823 -0.088 0.000 0.992 36 V HN 0.892 nan 8.190 nan 0.000 0.428 37 C N 3.426 122.675 119.300 -0.086 0.000 2.218 37 C HA 0.184 4.644 4.460 -0.000 0.000 0.353 37 C C 2.144 177.071 174.990 -0.105 0.000 1.070 37 C CA 0.053 59.020 59.018 -0.085 0.000 1.497 37 C CB -0.967 26.727 27.740 -0.076 0.000 1.951 37 C HN 1.046 nan 8.230 nan 0.000 0.493 38 T N 2.062 116.554 114.554 -0.103 0.000 2.684 38 T HA -0.084 4.266 4.350 -0.000 0.000 0.267 38 T C 0.684 175.334 174.700 -0.084 0.000 1.036 38 T CA 1.670 63.703 62.100 -0.111 0.000 1.148 38 T CB 0.109 68.924 68.868 -0.089 0.000 0.863 38 T HN 0.491 nan 8.240 nan 0.000 0.436 39 V N 1.595 121.471 119.914 -0.063 0.000 2.604 39 V HA 0.575 4.695 4.120 -0.000 0.000 0.305 39 V C -0.612 175.454 176.094 -0.047 0.000 1.043 39 V CA -0.944 61.328 62.300 -0.045 0.000 0.888 39 V CB 2.089 33.893 31.823 -0.032 0.000 0.995 39 V HN 0.059 nan 8.190 nan 0.000 0.429 40 V N 5.274 125.167 119.914 -0.034 0.000 2.289 40 V HA 0.524 4.644 4.120 -0.000 0.000 0.272 40 V C 0.148 176.237 176.094 -0.008 0.000 1.026 40 V CA -0.388 61.891 62.300 -0.035 0.000 0.807 40 V CB 0.840 32.648 31.823 -0.025 0.000 1.044 40 V HN 0.869 nan 8.190 nan 0.000 0.443 41 R N 1.656 122.146 120.500 -0.016 0.000 3.029 41 R HA 0.771 5.111 4.340 -0.000 0.000 0.239 41 R C -0.629 175.674 176.300 0.004 0.000 1.351 41 R CA -0.475 55.625 56.100 -0.001 0.000 1.052 41 R CB 2.306 32.603 30.300 -0.005 0.000 1.354 41 R HN 0.561 nan 8.270 nan 0.000 0.499 42 T N 0.361 114.922 114.554 0.012 0.000 2.876 42 T HA 0.561 4.911 4.350 -0.000 0.000 0.289 42 T C -1.384 173.328 174.700 0.020 0.000 1.014 42 T CA -0.511 61.599 62.100 0.018 0.000 0.986 42 T CB 1.315 70.199 68.868 0.026 0.000 1.021 42 T HN 0.171 nan 8.240 nan 0.000 0.458 43 V N 3.765 123.697 119.914 0.028 0.000 2.680 43 V HA 0.553 4.673 4.120 -0.000 0.000 0.309 43 V C 0.227 176.349 176.094 0.047 0.000 1.052 43 V CA -0.787 61.536 62.300 0.038 0.000 0.908 43 V CB 2.390 34.242 31.823 0.048 0.000 1.001 43 V HN 1.036 nan 8.190 nan 0.000 0.431 44 T N 6.008 120.586 114.554 0.041 0.000 2.744 44 T HA 0.454 4.804 4.350 -0.000 0.000 0.291 44 T C -2.335 172.392 174.700 0.046 0.000 0.957 44 T CA -0.788 61.337 62.100 0.042 0.000 1.002 44 T CB 1.457 70.343 68.868 0.031 0.000 0.919 44 T HN 0.477 nan 8.240 nan 0.000 0.468 45 P HA 0.266 nan 4.420 nan 0.000 0.274 45 P C 0.845 178.168 177.300 0.038 0.000 1.260 45 P CA -0.677 62.455 63.100 0.052 0.000 0.793 45 P CB 0.884 32.617 31.700 0.055 0.000 1.048 46 K N 0.357 120.777 120.400 0.034 0.000 2.822 46 K HA -0.012 4.308 4.320 -0.000 0.000 0.237 46 K C 1.680 178.293 176.600 0.020 0.000 1.128 46 K CA 0.716 57.018 56.287 0.026 0.000 1.317 46 K CB -0.307 32.206 32.500 0.023 0.000 1.759 46 K HN 0.160 nan 8.250 nan 0.000 0.520 47 K N 0.347 120.757 120.400 0.016 0.000 1.984 47 K HA -0.078 4.242 4.320 -0.000 0.000 0.209 47 K C -0.570 176.038 176.600 0.013 0.000 1.046 47 K CA 1.473 57.768 56.287 0.013 0.000 0.934 47 K CB -0.845 31.661 32.500 0.010 0.000 0.717 47 K HN 0.357 nan 8.250 nan 0.000 0.438 48 P HA 0.010 nan 4.420 nan 0.000 0.200 48 P C -0.357 176.952 177.300 0.015 0.000 1.204 48 P CA 0.478 63.586 63.100 0.012 0.000 0.886 48 P CB -0.229 31.477 31.700 0.010 0.000 0.718 49 N N -0.028 118.682 118.700 0.018 0.000 2.444 49 N HA 0.348 5.088 4.740 -0.000 0.000 0.255 49 N C -0.612 174.915 175.510 0.028 0.000 1.255 49 N CA 0.233 53.296 53.050 0.022 0.000 0.933 49 N CB 0.039 38.540 38.487 0.024 0.000 1.143 49 N HN 0.130 nan 8.380 nan 0.000 0.453 50 S N -1.040 114.678 115.700 0.030 0.000 2.387 50 S HA 0.743 5.213 4.470 -0.000 0.000 0.211 50 S C -1.191 173.430 174.600 0.035 0.000 1.055 50 S CA -1.009 57.210 58.200 0.033 0.000 1.133 50 S CB 0.574 63.790 63.200 0.027 0.000 1.235 50 S HN 0.712 nan 8.310 nan 0.000 0.425 51 A N 2.453 125.300 122.820 0.045 0.000 2.572 51 A HA 0.773 5.093 4.320 -0.000 0.000 0.295 51 A C -0.681 176.937 177.584 0.058 0.000 1.072 51 A CA -0.993 51.072 52.037 0.046 0.000 0.691 51 A CB 0.937 19.965 19.000 0.046 0.000 1.291 51 A HN 0.767 nan 8.150 nan 0.000 0.404 52 L N 2.292 123.545 121.223 0.049 0.000 2.699 52 L HA 0.132 4.472 4.340 -0.000 0.000 0.283 52 L C 0.677 177.584 176.870 0.063 0.000 1.166 52 L CA -0.012 54.858 54.840 0.049 0.000 1.043 52 L CB -0.753 41.328 42.059 0.036 0.000 1.369 52 L HN 0.625 nan 8.230 nan 0.000 0.462 53 R N 1.908 122.455 120.500 0.079 0.000 2.615 53 R HA 0.227 4.567 4.340 -0.000 0.000 0.270 53 R C -0.152 176.143 176.300 -0.009 0.000 1.081 53 R CA -0.420 55.734 56.100 0.090 0.000 1.154 53 R CB 0.462 30.882 30.300 0.200 0.000 1.063 53 R HN 0.165 nan 8.270 nan 0.000 0.519 54 K N 0.808 121.124 120.400 -0.140 0.000 2.263 54 K HA 0.318 4.638 4.320 -0.000 0.000 0.282 54 K C -1.278 175.126 176.600 -0.325 0.000 1.089 54 K CA -0.064 56.115 56.287 -0.180 0.000 0.907 54 K CB 1.061 33.492 32.500 -0.116 0.000 1.148 54 K HN 0.204 nan 8.250 nan 0.000 0.470 55 V N 2.695 122.510 119.914 -0.165 0.000 2.577 55 V HA 0.741 4.861 4.120 -0.000 0.000 0.303 55 V C -0.245 175.793 176.094 -0.092 0.000 1.042 55 V CA -0.865 61.360 62.300 -0.125 0.000 0.872 55 V CB 1.657 33.455 31.823 -0.041 0.000 0.998 55 V HN 0.841 nan 8.190 nan 0.000 0.423 56 A N 5.171 127.936 122.820 -0.092 0.000 2.637 56 A HA 0.965 5.285 4.320 -0.000 0.000 0.258 56 A C -0.545 177.011 177.584 -0.046 0.000 1.250 56 A CA -0.743 51.249 52.037 -0.076 0.000 0.931 56 A CB 1.452 20.392 19.000 -0.101 0.000 1.488 56 A HN 0.721 nan 8.150 nan 0.000 0.464 57 K N -0.658 119.712 120.400 -0.050 0.000 2.464 57 K HA 0.615 4.935 4.320 -0.000 0.000 0.253 57 K C -1.986 174.580 176.600 -0.057 0.000 0.933 57 K CA -0.588 55.673 56.287 -0.043 0.000 0.801 57 K CB 2.587 35.064 32.500 -0.038 0.000 1.271 57 K HN 0.354 nan 8.250 nan 0.000 0.430 58 V N 2.008 121.885 119.914 -0.061 0.000 2.482 58 V HA 0.344 4.464 4.120 -0.000 0.000 0.295 58 V C -0.605 175.449 176.094 -0.066 0.000 1.026 58 V CA -0.896 61.362 62.300 -0.071 0.000 0.856 58 V CB 1.459 33.235 31.823 -0.078 0.000 1.001 58 V HN 0.654 nan 8.190 nan 0.000 0.424 59 R N 5.067 125.532 120.500 -0.058 0.000 2.291 59 R HA 0.389 4.729 4.340 -0.000 0.000 0.333 59 R C -0.381 175.892 176.300 -0.045 0.000 1.082 59 R CA -0.185 55.892 56.100 -0.039 0.000 0.948 59 R CB -0.013 30.261 30.300 -0.042 0.000 1.009 59 R HN 0.542 nan 8.270 nan 0.000 0.460 60 L N 3.030 124.232 121.223 -0.036 0.000 2.475 60 L HA 0.185 4.525 4.340 -0.000 0.000 0.253 60 L C 1.205 178.039 176.870 -0.061 0.000 1.198 60 L CA 0.171 54.972 54.840 -0.065 0.000 0.814 60 L CB 0.540 42.536 42.059 -0.104 0.000 1.134 60 L HN 0.789 nan 8.230 nan 0.000 0.478 61 T N -3.139 111.367 114.554 -0.079 0.000 3.802 61 T HA 0.120 4.470 4.350 -0.000 0.000 0.243 61 T C 0.906 175.555 174.700 -0.085 0.000 0.934 61 T CA 0.137 62.194 62.100 -0.072 0.000 0.931 61 T CB -0.357 68.468 68.868 -0.072 0.000 1.167 61 T HN 0.537 nan 8.240 nan 0.000 0.655 62 S N -0.020 115.628 115.700 -0.085 0.000 2.882 62 S HA 0.523 4.993 4.470 -0.000 0.000 0.258 62 S C 1.512 176.139 174.600 0.045 0.000 1.081 62 S CA -0.122 57.999 58.200 -0.132 0.000 0.886 62 S CB 0.582 63.513 63.200 -0.448 0.000 0.855 62 S HN 0.924 nan 8.310 nan 0.000 0.467 63 G N 1.127 109.991 108.800 0.107 0.000 2.141 63 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.195 63 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.195 63 G C -0.639 174.431 174.900 0.284 0.000 1.012 63 G CA -0.383 44.813 45.100 0.160 0.000 0.696 63 G HN 0.351 nan 8.290 nan 0.000 0.508 64 Y N 0.407 120.675 120.300 -0.053 0.000 2.364 64 Y HA 0.618 5.168 4.550 -0.000 0.000 0.340 64 Y C 0.025 175.875 175.900 -0.084 0.000 0.975 64 Y CA -1.854 56.207 58.100 -0.066 0.000 1.089 64 Y CB 1.978 40.386 38.460 -0.086 0.000 1.192 64 Y HN 0.229 nan 8.280 nan 0.000 0.454 65 E N 2.666 122.873 120.200 0.013 0.000 2.267 65 E HA 0.617 4.967 4.350 -0.000 0.000 0.248 65 E C -1.230 175.347 176.600 -0.038 0.000 0.899 65 E CA -0.648 55.738 56.400 -0.023 0.000 0.764 65 E CB 1.547 31.228 29.700 -0.030 0.000 1.227 65 E HN 0.326 nan 8.360 nan 0.000 0.421 66 V N -0.819 119.066 119.914 -0.049 0.000 3.114 66 V HA 0.757 4.877 4.120 -0.000 0.000 0.308 66 V C 0.233 176.318 176.094 -0.016 0.000 1.168 66 V CA -1.235 61.049 62.300 -0.026 0.000 1.015 66 V CB 1.679 33.496 31.823 -0.010 0.000 1.050 66 V HN 0.613 nan 8.190 nan 0.000 0.433 67 T N -0.231 114.342 114.554 0.031 0.000 2.868 67 T HA 0.864 5.214 4.350 -0.000 0.000 0.292 67 T C 0.050 174.809 174.700 0.099 0.000 1.028 67 T CA 0.236 62.363 62.100 0.044 0.000 1.059 67 T CB 1.384 70.281 68.868 0.050 0.000 0.991 67 T HN 2.266 nan 8.240 nan 0.000 0.531 68 A N 0.661 123.536 122.820 0.092 0.000 2.599 68 A HA 0.592 4.912 4.320 -0.000 0.000 0.290 68 A C -1.787 175.895 177.584 0.163 0.000 1.101 68 A CA -1.043 51.083 52.037 0.148 0.000 0.674 68 A CB 0.678 19.759 19.000 0.136 0.000 1.277 68 A HN 0.868 nan 8.150 nan 0.000 0.419 69 Y N 0.477 120.869 120.300 0.154 0.000 2.304 69 Y HA 0.604 5.154 4.550 -0.000 0.000 0.328 69 Y C -0.050 175.913 175.900 0.106 0.000 1.123 69 Y CA -0.129 58.069 58.100 0.163 0.000 1.218 69 Y CB 0.781 39.399 38.460 0.264 0.000 1.207 69 Y HN 0.447 nan 8.280 nan 0.000 0.495 70 I N 9.218 129.500 120.570 -0.480 0.000 2.307 70 I HA 0.261 4.431 4.170 -0.000 0.000 0.287 70 I C -2.222 173.735 176.117 -0.266 0.000 1.054 70 I CA -2.079 59.043 61.300 -0.298 0.000 1.218 70 I CB 0.506 38.306 38.000 -0.333 0.000 1.398 70 I HN 0.431 nan 8.210 nan 0.000 0.475 71 P HA 0.377 nan 4.420 nan 0.000 0.275 71 P C 0.135 177.535 177.300 0.167 0.000 1.228 71 P CA 0.344 63.562 63.100 0.197 0.000 0.786 71 P CB 1.381 33.008 31.700 -0.121 0.000 0.927 72 G N 2.027 111.001 108.800 0.290 0.000 2.515 72 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.686 72 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.686 72 G C 0.146 175.163 174.900 0.195 0.000 1.274 72 G CA -0.477 44.779 45.100 0.260 0.000 0.874 72 G HN 0.379 nan 8.290 nan 0.000 0.631 73 E N -0.407 119.874 120.200 0.136 0.000 2.251 73 E HA 0.266 4.616 4.350 -0.000 0.000 0.194 73 E C 1.335 177.939 176.600 0.006 0.000 0.964 73 E CA 1.145 57.589 56.400 0.074 0.000 0.868 73 E CB 0.870 30.599 29.700 0.049 0.000 0.828 73 E HN 1.252 nan 8.360 nan 0.000 0.481 74 G N 1.164 109.965 108.800 0.001 0.000 2.682 74 G HA2 0.570 4.530 3.960 -0.000 0.000 0.300 74 G HA3 0.570 4.530 3.960 -0.000 0.000 0.300 74 G C -1.006 173.873 174.900 -0.035 0.000 1.391 74 G CA -0.662 44.373 45.100 -0.107 0.000 0.990 74 G HN 0.165 nan 8.290 nan 0.000 0.501 75 H N 0.075 119.153 119.070 0.012 0.000 3.017 75 H HA 0.395 4.951 4.556 -0.000 0.000 0.346 75 H C -0.311 175.021 175.328 0.007 0.000 1.286 75 H CA -0.845 55.208 56.048 0.010 0.000 1.120 75 H CB 1.360 31.123 29.762 0.003 0.000 1.860 75 H HN 0.498 nan 8.280 nan 0.000 0.542 76 N N 1.578 120.406 118.700 0.213 0.000 2.191 76 N HA 0.007 4.747 4.740 -0.000 0.000 0.193 76 N C 0.042 175.672 175.510 0.201 0.000 1.053 76 N CA 0.021 53.165 53.050 0.157 0.000 0.943 76 N CB -0.137 38.401 38.487 0.086 0.000 1.119 76 N HN 0.684 nan 8.380 nan 0.000 0.487 77 L N 0.458 121.731 121.223 0.082 0.000 2.826 77 L HA -0.248 4.092 4.340 -0.000 0.000 0.520 77 L C -0.177 176.702 176.870 0.016 0.000 1.002 77 L CA 0.399 55.238 54.840 -0.002 0.000 1.275 77 L CB -0.609 41.350 42.059 -0.167 0.000 1.319 77 L HN 0.631 nan 8.230 nan 0.000 0.648 78 Q N 1.184 120.987 119.800 0.005 0.000 2.943 78 Q HA 0.357 4.697 4.340 -0.000 0.000 0.328 78 Q C 0.409 176.396 176.000 -0.020 0.000 0.934 78 Q CA -0.701 55.111 55.803 0.014 0.000 0.782 78 Q CB 1.464 30.232 28.738 0.051 0.000 1.470 78 Q HN 0.581 nan 8.270 nan 0.000 0.503 79 E N -0.070 120.114 120.200 -0.027 0.000 2.007 79 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 79 E C 0.620 177.078 176.600 -0.237 0.000 0.999 79 E CA 1.424 57.731 56.400 -0.155 0.000 0.811 79 E CB -0.070 29.509 29.700 -0.201 0.000 0.762 79 E HN 0.413 nan 8.360 nan 0.000 0.450 80 H N -0.307 118.755 119.070 -0.015 0.000 2.610 80 H HA 0.241 4.797 4.556 -0.000 0.000 0.302 80 H C -0.586 174.731 175.328 -0.018 0.000 1.063 80 H CA -0.138 55.900 56.048 -0.018 0.000 1.159 80 H CB 0.329 30.082 29.762 -0.015 0.000 1.427 80 H HN -0.146 nan 8.280 nan 0.000 0.553 81 S N 1.391 117.118 115.700 0.046 0.000 2.410 81 S HA 0.239 4.709 4.470 -0.000 0.000 0.304 81 S C 0.338 174.938 174.600 -0.001 0.000 1.095 81 S CA -0.747 57.470 58.200 0.028 0.000 1.089 81 S CB 0.827 64.042 63.200 0.025 0.000 0.968 81 S HN 0.094 nan 8.310 nan 0.000 0.480 82 V N 3.604 123.516 119.914 -0.003 0.000 3.287 82 V HA 0.525 4.645 4.120 -0.000 0.000 0.306 82 V C 0.576 176.680 176.094 0.017 0.000 1.103 82 V CA -0.135 62.146 62.300 -0.031 0.000 1.159 82 V CB 0.932 32.699 31.823 -0.093 0.000 1.036 82 V HN 0.649 nan 8.190 nan 0.000 0.487 83 V N 2.519 122.453 119.914 0.032 0.000 2.989 83 V HA 0.344 4.464 4.120 -0.000 0.000 0.259 83 V C -1.452 174.719 176.094 0.129 0.000 1.813 83 V CA -0.509 61.863 62.300 0.119 0.000 0.939 83 V CB 1.954 33.811 31.823 0.057 0.000 1.361 83 V HN 0.920 nan 8.190 nan 0.000 0.454 84 L N 4.427 125.761 121.223 0.185 0.000 2.352 84 L HA 0.792 5.132 4.340 -0.000 0.000 0.269 84 L C -0.635 176.303 176.870 0.113 0.000 1.034 84 L CA -0.392 54.551 54.840 0.173 0.000 0.806 84 L CB 1.668 43.858 42.059 0.217 0.000 1.244 84 L HN 0.762 nan 8.230 nan 0.000 0.447 85 I N 1.880 122.547 120.570 0.161 0.000 2.562 85 I HA 0.399 4.569 4.170 -0.000 0.000 0.301 85 I C 0.664 177.008 176.117 0.378 0.000 1.003 85 I CA -0.463 60.958 61.300 0.201 0.000 1.127 85 I CB 1.770 39.843 38.000 0.122 0.000 1.304 85 I HN 0.805 nan 8.210 nan 0.000 0.446 86 R N 4.513 125.249 120.500 0.392 0.000 2.049 86 R HA 0.701 5.041 4.340 -0.000 0.000 0.202 86 R C 0.518 176.995 176.300 0.295 0.000 1.306 86 R CA 0.283 56.695 56.100 0.519 0.000 1.107 86 R CB -0.059 30.543 30.300 0.503 0.000 0.996 86 R HN 0.715 nan 8.270 nan 0.000 0.469 87 G N -0.818 108.123 108.800 0.236 0.000 2.347 87 G HA2 0.361 4.321 3.960 -0.000 0.000 0.477 87 G HA3 0.361 4.321 3.960 -0.000 0.000 0.477 87 G C -0.384 174.548 174.900 0.054 0.000 1.349 87 G CA -0.249 44.867 45.100 0.027 0.000 1.000 87 G HN 1.023 nan 8.290 nan 0.000 0.605 88 G N -0.855 107.906 108.800 -0.065 0.000 2.719 88 G HA2 0.289 4.249 3.960 -0.000 0.000 0.686 88 G HA3 0.289 4.249 3.960 -0.000 0.000 0.686 88 G C -0.226 174.634 174.900 -0.068 0.000 1.201 88 G CA 0.321 45.450 45.100 0.049 0.000 0.768 88 G HN 0.841 nan 8.290 nan 0.000 0.629 89 R N -0.672 119.819 120.500 -0.015 0.000 2.532 89 R HA 0.611 4.951 4.340 -0.000 0.000 0.272 89 R C 0.045 176.404 176.300 0.098 0.000 1.032 89 R CA -0.696 55.386 56.100 -0.030 0.000 1.089 89 R CB 1.448 31.717 30.300 -0.050 0.000 1.098 89 R HN 0.433 nan 8.270 nan 0.000 0.526 90 V N 3.009 122.964 119.914 0.068 0.000 2.347 90 V HA 0.093 4.213 4.120 -0.000 0.000 0.280 90 V C 0.949 177.052 176.094 0.015 0.000 1.021 90 V CA -0.397 61.925 62.300 0.038 0.000 0.847 90 V CB 1.379 33.227 31.823 0.041 0.000 0.990 90 V HN 0.761 nan 8.190 nan 0.000 0.444 91 K N 3.407 123.804 120.400 -0.005 0.000 2.155 91 K HA -0.102 4.218 4.320 -0.000 0.000 0.203 91 K C 1.357 177.961 176.600 0.006 0.000 1.052 91 K CA 1.684 57.970 56.287 -0.002 0.000 0.948 91 K CB 0.041 32.535 32.500 -0.009 0.000 0.728 91 K HN 0.648 nan 8.250 nan 0.000 0.448 92 D N 0.110 120.514 120.400 0.007 0.000 2.340 92 D HA 0.078 4.718 4.640 -0.000 0.000 0.220 92 D C -0.295 176.028 176.300 0.038 0.000 1.039 92 D CA 0.281 54.292 54.000 0.018 0.000 0.866 92 D CB 0.201 41.010 40.800 0.015 0.000 0.913 92 D HN 0.357 nan 8.370 nan 0.000 0.523 93 L N -3.045 118.207 121.223 0.049 0.000 2.482 93 L HA 0.720 5.060 4.340 -0.000 0.000 0.263 93 L C -3.016 173.887 176.870 0.055 0.000 0.957 93 L CA -2.032 52.845 54.840 0.061 0.000 0.836 93 L CB 2.164 44.279 42.059 0.092 0.000 1.324 93 L HN -0.392 nan 8.230 nan 0.000 0.406 94 P HA 0.471 nan 4.420 nan 0.000 0.282 94 P C 0.700 178.024 177.300 0.039 0.000 1.249 94 P CA 0.704 63.823 63.100 0.033 0.000 0.806 94 P CB 1.736 33.450 31.700 0.024 0.000 0.984 95 G N 0.916 109.735 108.800 0.032 0.000 2.454 95 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.225 95 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.225 95 G C 0.037 174.973 174.900 0.059 0.000 1.138 95 G CA 0.035 45.160 45.100 0.041 0.000 0.667 95 G HN 0.553 nan 8.290 nan 0.000 0.512 96 V N 2.437 122.394 119.914 0.071 0.000 2.450 96 V HA 0.242 4.362 4.120 -0.000 0.000 0.264 96 V C 1.490 177.596 176.094 0.020 0.000 0.996 96 V CA 1.638 63.993 62.300 0.093 0.000 1.138 96 V CB 0.450 32.364 31.823 0.151 0.000 1.051 96 V HN 0.501 nan 8.190 nan 0.000 0.470 97 R N 3.114 123.612 120.500 -0.004 0.000 2.577 97 R HA 0.308 4.648 4.340 -0.000 0.000 0.344 97 R C -0.822 175.107 176.300 -0.619 0.000 1.037 97 R CA -0.111 55.836 56.100 -0.255 0.000 1.102 97 R CB 0.453 30.600 30.300 -0.256 0.000 1.313 97 R HN 0.645 nan 8.270 nan 0.000 0.561 98 Y N -1.732 118.424 120.300 -0.240 0.000 2.705 98 Y HA 0.361 4.911 4.550 -0.000 0.000 0.332 98 Y C -0.928 174.648 175.900 -0.540 0.000 1.221 98 Y CA -1.072 56.828 58.100 -0.335 0.000 1.059 98 Y CB 1.572 39.970 38.460 -0.104 0.000 1.298 98 Y HN 0.072 nan 8.280 nan 0.000 0.459 99 H N 0.836 120.063 119.070 0.262 0.000 2.966 99 H HA 0.486 5.042 4.556 -0.000 0.000 0.347 99 H C -0.867 174.547 175.328 0.142 0.000 1.048 99 H CA -1.081 55.078 56.048 0.185 0.000 1.295 99 H CB 1.329 31.178 29.762 0.144 0.000 1.744 99 H HN 0.545 nan 8.280 nan 0.000 0.513 100 I N 0.856 121.540 120.570 0.191 0.000 2.588 100 I HA 0.315 4.485 4.170 -0.000 0.000 0.283 100 I C -0.341 175.824 176.117 0.079 0.000 1.119 100 I CA -0.616 60.748 61.300 0.108 0.000 1.419 100 I CB 0.518 38.543 38.000 0.042 0.000 1.394 100 I HN 0.302 nan 8.210 nan 0.000 0.562 101 V N 6.033 125.968 119.914 0.035 0.000 2.427 101 V HA 0.463 4.583 4.120 -0.000 0.000 0.286 101 V C 0.735 176.806 176.094 -0.038 0.000 1.034 101 V CA -0.974 61.313 62.300 -0.022 0.000 0.893 101 V CB 0.900 32.683 31.823 -0.067 0.000 0.982 101 V HN 0.711 nan 8.190 nan 0.000 0.452 102 R N 2.617 123.100 120.500 -0.028 0.000 2.698 102 R HA 0.402 4.742 4.340 -0.000 0.000 0.266 102 R C 1.418 177.705 176.300 -0.021 0.000 1.026 102 R CA 0.765 56.861 56.100 -0.005 0.000 1.102 102 R CB 0.049 30.367 30.300 0.031 0.000 0.978 102 R HN 1.239 nan 8.270 nan 0.000 0.436 103 G N 0.747 109.539 108.800 -0.013 0.000 2.258 103 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.233 103 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.233 103 G C 0.122 174.984 174.900 -0.064 0.000 1.006 103 G CA -0.018 45.065 45.100 -0.029 0.000 0.620 103 G HN 0.435 nan 8.290 nan 0.000 0.511 104 V N 1.803 121.661 119.914 -0.092 0.000 2.555 104 V HA 0.498 4.618 4.120 -0.000 0.000 0.286 104 V C 1.414 177.471 176.094 -0.062 0.000 1.044 104 V CA 0.642 62.829 62.300 -0.189 0.000 1.026 104 V CB 0.040 31.709 31.823 -0.257 0.000 0.981 104 V HN 0.562 nan 8.190 nan 0.000 0.480 105 Y N 1.632 121.909 120.300 -0.039 0.000 2.698 105 Y HA -0.451 4.099 4.550 -0.000 0.000 0.481 105 Y C 1.646 177.537 175.900 -0.016 0.000 1.043 105 Y CA 2.269 60.355 58.100 -0.024 0.000 3.048 105 Y CB -1.215 37.231 38.460 -0.022 0.000 1.026 105 Y HN 0.639 nan 8.280 nan 0.000 0.592 106 D N -0.365 120.145 120.400 0.183 0.000 2.928 106 D HA 0.385 5.025 4.640 -0.000 0.000 0.265 106 D C 0.544 176.880 176.300 0.060 0.000 1.542 106 D CA 0.588 54.645 54.000 0.094 0.000 1.133 106 D CB -0.545 40.299 40.800 0.072 0.000 1.057 106 D HN 0.477 nan 8.370 nan 0.000 0.331 107 A N 0.859 123.710 122.820 0.050 0.000 2.580 107 A HA 0.418 4.738 4.320 -0.000 0.000 0.244 107 A C 0.482 178.085 177.584 0.031 0.000 1.045 107 A CA 0.542 52.600 52.037 0.034 0.000 0.761 107 A CB -0.398 18.609 19.000 0.012 0.000 0.962 107 A HN 0.303 nan 8.150 nan 0.000 0.512 108 A N 2.784 125.627 122.820 0.038 0.000 2.336 108 A HA 0.825 5.145 4.320 -0.000 0.000 0.291 108 A C 0.915 178.525 177.584 0.043 0.000 1.266 108 A CA 0.045 52.101 52.037 0.033 0.000 0.891 108 A CB 0.026 19.046 19.000 0.034 0.000 1.366 108 A HN 1.634 nan 8.150 nan 0.000 0.507 109 G N -1.922 106.903 108.800 0.042 0.000 2.671 109 G HA2 0.498 4.458 3.960 -0.000 0.000 0.275 109 G HA3 0.498 4.458 3.960 -0.000 0.000 0.275 109 G C -0.502 174.441 174.900 0.071 0.000 1.368 109 G CA -0.351 44.783 45.100 0.058 0.000 1.044 109 G HN 0.899 nan 8.290 nan 0.000 0.543 110 V N 0.680 120.646 119.914 0.087 0.000 2.521 110 V HA 0.168 4.288 4.120 -0.000 0.000 0.286 110 V C 0.276 176.397 176.094 0.044 0.000 1.034 110 V CA -0.111 62.236 62.300 0.078 0.000 1.045 110 V CB 0.343 32.220 31.823 0.090 0.000 0.974 110 V HN 0.497 nan 8.190 nan 0.000 0.480 111 K N 2.992 123.412 120.400 0.033 0.000 2.172 111 K HA 0.363 4.683 4.320 -0.000 0.000 0.276 111 K C -0.444 176.162 176.600 0.010 0.000 1.013 111 K CA -0.640 55.658 56.287 0.019 0.000 0.913 111 K CB 0.547 33.056 32.500 0.015 0.000 1.055 111 K HN 0.717 nan 8.250 nan 0.000 0.461 112 D N 2.022 122.424 120.400 0.004 0.000 2.927 112 D HA -0.181 4.459 4.640 -0.000 0.000 0.236 112 D C -0.831 175.465 176.300 -0.008 0.000 1.163 112 D CA 1.026 55.024 54.000 -0.002 0.000 0.801 112 D CB -0.388 40.410 40.800 -0.003 0.000 0.975 112 D HN 0.359 nan 8.370 nan 0.000 0.413 113 R N 0.716 121.211 120.500 -0.009 0.000 2.564 113 R HA 0.387 4.727 4.340 -0.000 0.000 0.284 113 R C 0.262 176.549 176.300 -0.021 0.000 1.031 113 R CA -0.539 55.548 56.100 -0.021 0.000 0.904 113 R CB 1.278 31.567 30.300 -0.018 0.000 1.199 113 R HN 0.029 nan 8.270 nan 0.000 0.443 114 K N 0.980 121.361 120.400 -0.031 0.000 2.548 114 K HA 0.256 4.576 4.320 -0.000 0.000 0.209 114 K C -0.144 176.437 176.600 -0.032 0.000 1.420 114 K CA -0.034 56.238 56.287 -0.025 0.000 0.985 114 K CB 0.750 33.237 32.500 -0.021 0.000 1.249 114 K HN 0.223 nan 8.250 nan 0.000 0.557 115 K N 1.500 121.870 120.400 -0.050 0.000 2.098 115 K HA 0.284 4.604 4.320 -0.000 0.000 0.261 115 K C -0.294 176.260 176.600 -0.077 0.000 0.987 115 K CA -0.236 56.016 56.287 -0.058 0.000 0.916 115 K CB 1.507 33.967 32.500 -0.067 0.000 1.039 115 K HN -0.028 nan 8.250 nan 0.000 0.455 116 S N 1.487 117.153 115.700 -0.057 0.000 3.509 116 S HA -0.188 4.282 4.470 -0.000 0.000 0.314 116 S C 0.803 175.385 174.600 -0.029 0.000 0.844 116 S CA 0.642 58.816 58.200 -0.045 0.000 1.361 116 S CB -0.694 62.465 63.200 -0.068 0.000 1.359 116 S HN 0.577 nan 8.310 nan 0.000 0.501 117 R N 1.049 121.556 120.500 0.012 0.000 2.287 117 R HA 0.130 4.470 4.340 -0.000 0.000 0.197 117 R C 2.473 178.813 176.300 0.066 0.000 0.900 117 R CA 0.653 56.775 56.100 0.036 0.000 1.052 117 R CB -0.221 30.088 30.300 0.016 0.000 1.117 117 R HN 0.538 nan 8.270 nan 0.000 0.568 118 S N 1.156 116.890 115.700 0.056 0.000 2.370 118 S HA -0.089 4.381 4.470 -0.000 0.000 0.226 118 S C 0.620 175.265 174.600 0.076 0.000 1.033 118 S CA 1.212 59.444 58.200 0.052 0.000 1.011 118 S CB 0.084 63.309 63.200 0.042 0.000 0.852 118 S HN 0.108 nan 8.310 nan 0.000 0.457 119 K N 0.023 120.502 120.400 0.132 0.000 2.144 119 K HA 0.275 4.595 4.320 -0.000 0.000 0.270 119 K C -0.608 176.228 176.600 0.393 0.000 1.005 119 K CA -0.422 55.983 56.287 0.196 0.000 0.932 119 K CB 0.381 33.032 32.500 0.250 0.000 1.021 119 K HN 0.332 nan 8.250 nan 0.000 0.462 120 Y N -0.680 119.621 120.300 0.001 0.000 4.272 120 Y HA -0.196 4.354 4.550 -0.000 0.000 0.232 120 Y C 0.929 176.829 175.900 -0.000 0.000 1.149 120 Y CA 0.646 58.751 58.100 0.008 0.000 1.961 120 Y CB -2.613 35.855 38.460 0.014 0.000 1.611 120 Y HN 1.077 nan 8.280 nan 0.000 0.682 121 G N 1.473 110.328 108.800 0.091 0.000 2.113 121 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.253 121 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.253 121 G C 0.221 175.146 174.900 0.042 0.000 0.781 121 G CA 1.099 46.221 45.100 0.036 0.000 1.077 121 G HN 0.557 nan 8.290 nan 0.000 0.396 122 T N 2.267 116.853 114.554 0.054 0.000 2.779 122 T HA 0.415 4.765 4.350 -0.000 0.000 0.280 122 T C 0.441 175.153 174.700 0.019 0.000 0.987 122 T CA -0.865 61.258 62.100 0.038 0.000 0.966 122 T CB 1.984 70.878 68.868 0.043 0.000 0.933 122 T HN 0.232 nan 8.240 nan 0.000 0.442 123 K N 2.195 122.602 120.400 0.011 0.000 2.355 123 K HA 0.179 4.499 4.320 -0.000 0.000 0.270 123 K C 0.320 176.922 176.600 0.004 0.000 1.003 123 K CA -0.426 55.864 56.287 0.004 0.000 0.957 123 K CB 0.804 33.304 32.500 0.001 0.000 0.939 123 K HN 0.429 nan 8.250 nan 0.000 0.482 124 K N 3.941 124.342 120.400 0.002 0.000 2.379 124 K HA 0.082 4.402 4.320 -0.000 0.000 0.284 124 K C -2.105 174.495 176.600 -0.001 0.000 1.044 124 K CA -1.172 55.115 56.287 -0.000 0.000 0.974 124 K CB 0.330 32.830 32.500 -0.001 0.000 0.962 124 K HN 0.252 nan 8.250 nan 0.000 0.474 125 P HA 0.030 nan 4.420 nan 0.000 0.264 125 P C -1.051 176.247 177.300 -0.002 0.000 1.229 125 P CA -0.295 62.804 63.100 -0.002 0.000 0.780 125 P CB 0.658 32.356 31.700 -0.003 0.000 0.808 126 K N 2.277 122.676 120.400 -0.002 0.000 2.699 126 K HA -0.032 4.288 4.320 -0.000 0.000 0.205 126 K C 0.134 176.733 176.600 -0.002 0.000 1.008 126 K CA -0.068 56.218 56.287 -0.002 0.000 1.100 126 K CB -1.059 31.440 32.500 -0.001 0.000 0.878 126 K HN 0.545 nan 8.250 nan 0.000 0.496 127 E N -1.248 118.951 120.200 -0.003 0.000 3.055 127 E HA -0.293 4.057 4.350 -0.000 0.000 0.241 127 E C -0.324 176.275 176.600 -0.002 0.000 2.002 127 E CA 0.580 56.978 56.400 -0.003 0.000 0.930 127 E CB -1.514 28.184 29.700 -0.003 0.000 0.925 127 E HN 0.402 nan 8.360 nan 0.000 0.337 128 A N 0.000 122.819 122.820 -0.002 0.000 2.254 128 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 128 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 128 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 128 A HN 0.000 nan 8.150 nan 0.000 0.486