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 1u7i_1_A DATA FIRST_RESID 0 DATA SEQUENCE HXSARVRPFL XFQGVQAEAA XNFYLSLFDD AEILQIQRYG AEGPGPEGSV DATA SEQUENCE LKALFRLGDQ SVHCIDSHVR HAFDFTPAFS FFVDCESNAQ IERLAEALSD DATA SEQUENCE GGKALXPLGD YGFSQRFAWL ADRFGVSWQL NLAG 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.324 175.328 -0.006 0.000 0.993 0 H CA 0.000 56.044 56.048 -0.008 0.000 1.023 0 H CB 0.000 29.756 29.762 -0.009 0.000 1.292 3 A N 2.032 124.862 122.820 0.018 0.000 2.594 3 A HA 0.786 5.106 4.320 -0.000 0.000 0.296 3 A C -1.086 176.513 177.584 0.024 0.000 1.061 3 A CA -0.753 51.295 52.037 0.019 0.000 0.689 3 A CB 1.374 20.381 19.000 0.012 0.000 1.280 3 A HN 0.722 nan 8.150 nan 0.000 0.406 4 R N 1.474 121.995 120.500 0.035 0.000 2.265 4 R HA 0.563 4.903 4.340 -0.000 0.000 0.314 4 R C -1.340 174.997 176.300 0.063 0.000 1.053 4 R CA -0.103 56.025 56.100 0.045 0.000 0.931 4 R CB 0.622 30.954 30.300 0.055 0.000 1.024 4 R HN 0.494 nan 8.270 nan 0.000 0.457 5 V N 6.033 125.981 119.914 0.057 0.000 2.417 5 V HA 0.560 4.680 4.120 -0.000 0.000 0.291 5 V C -0.162 175.987 176.094 0.092 0.000 1.024 5 V CA -0.770 61.573 62.300 0.072 0.000 0.861 5 V CB 1.505 33.354 31.823 0.043 0.000 0.985 5 V HN 0.765 nan 8.190 nan 0.000 0.436 6 R N 3.884 124.478 120.500 0.156 0.000 2.740 6 R HA 0.587 4.927 4.340 -0.000 0.000 0.273 6 R C -2.847 173.587 176.300 0.224 0.000 0.998 6 R CA -1.903 54.290 56.100 0.155 0.000 0.900 6 R CB 2.078 32.443 30.300 0.110 0.000 1.223 6 R HN 0.447 nan 8.270 nan 0.000 0.466 7 P HA 0.275 nan 4.420 nan 0.000 0.272 7 P C -0.953 176.502 177.300 0.257 0.000 1.230 7 P CA -0.071 63.130 63.100 0.168 0.000 0.788 7 P CB 0.566 32.337 31.700 0.118 0.000 0.949 8 F N 1.286 121.227 119.950 -0.015 0.000 2.573 8 F HA 0.420 4.947 4.527 -0.000 0.000 0.316 8 F C -1.036 174.741 175.800 -0.038 0.000 1.148 8 F CA -0.821 57.208 58.000 0.047 0.000 0.940 8 F CB 1.168 40.170 39.000 0.004 0.000 1.214 8 F HN 0.079 nan 8.300 nan 0.000 0.448 12 Q N 1.394 121.402 119.800 0.346 0.000 2.241 12 Q HA 0.626 4.966 4.340 -0.000 0.000 0.254 12 Q C 0.606 176.729 176.000 0.206 0.000 0.917 12 Q CA 0.222 56.151 55.803 0.209 0.000 0.919 12 Q CB 1.941 30.744 28.738 0.108 0.000 1.237 12 Q HN 1.013 nan 8.270 nan 0.000 0.434 13 G N 0.877 109.770 108.800 0.154 0.000 2.498 13 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.251 13 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.251 13 G C -0.798 174.193 174.900 0.151 0.000 1.170 13 G CA -0.393 44.784 45.100 0.129 0.000 0.944 13 G HN 0.547 nan 8.290 nan 0.000 0.567 14 V N 1.381 121.366 119.914 0.119 0.000 2.305 14 V HA 0.607 4.727 4.120 -0.000 0.000 0.275 14 V C 0.497 176.624 176.094 0.056 0.000 1.020 14 V CA 0.460 62.813 62.300 0.089 0.000 0.811 14 V CB 0.812 32.672 31.823 0.062 0.000 1.031 14 V HN 0.789 nan 8.190 nan 0.000 0.439 15 Q N 2.259 122.058 119.800 -0.000 0.000 2.063 15 Q HA 0.268 4.608 4.340 -0.000 0.000 0.234 15 Q C 1.892 177.533 176.000 -0.599 0.000 0.748 15 Q CA 0.504 56.211 55.803 -0.160 0.000 0.915 15 Q CB 1.037 29.764 28.738 -0.018 0.000 1.188 15 Q HN 0.735 nan 8.270 nan 0.000 0.456 16 A N 1.707 124.235 122.820 -0.487 0.000 1.898 16 A HA -0.222 4.098 4.320 -0.000 0.000 0.216 16 A C 1.888 179.179 177.584 -0.488 0.000 1.181 16 A CA 1.807 53.476 52.037 -0.613 0.000 0.620 16 A CB -0.284 18.681 19.000 -0.058 0.000 0.819 16 A HN 0.352 nan 8.150 nan 0.000 0.442 17 E N -0.263 119.765 120.200 -0.287 0.000 2.106 17 E HA -0.047 4.303 4.350 -0.000 0.000 0.192 17 E C 2.084 178.515 176.600 -0.281 0.000 0.984 17 E CA 0.886 57.145 56.400 -0.233 0.000 0.806 17 E CB -0.237 29.391 29.700 -0.120 0.000 0.750 17 E HN 0.532 nan 8.360 nan 0.000 0.458 18 A N 1.391 124.045 122.820 -0.277 0.000 1.902 18 A HA 0.047 4.367 4.320 -0.000 0.000 0.217 18 A C 1.538 178.881 177.584 -0.403 0.000 1.181 18 A CA 1.163 53.079 52.037 -0.203 0.000 0.623 18 A CB -0.740 18.239 19.000 -0.035 0.000 0.818 18 A HN 0.399 nan 8.150 nan 0.000 0.443 22 F N 2.231 122.024 119.950 -0.263 0.000 2.075 22 F HA -0.054 4.473 4.527 -0.000 0.000 0.297 22 F C 1.768 177.523 175.800 -0.074 0.000 1.113 22 F CA 1.647 59.545 58.000 -0.170 0.000 1.218 22 F CB -0.368 38.550 39.000 -0.137 0.000 0.984 22 F HN 0.030 nan 8.300 nan 0.000 0.472 23 Y N -0.031 120.119 120.300 -0.249 0.000 2.224 23 Y HA -0.158 4.392 4.550 -0.000 0.000 0.289 23 Y C 2.338 178.172 175.900 -0.110 0.000 1.146 23 Y CA 0.812 58.754 58.100 -0.263 0.000 1.182 23 Y CB -1.473 36.969 38.460 -0.029 0.000 0.983 23 Y HN 0.069 nan 8.280 nan 0.000 0.524 24 L N -0.093 121.155 121.223 0.042 0.000 2.191 24 L HA -0.171 4.168 4.340 -0.000 0.000 0.212 24 L C 2.486 179.358 176.870 0.003 0.000 1.103 24 L CA 1.956 56.831 54.840 0.057 0.000 0.769 24 L CB -1.101 40.964 42.059 0.011 0.000 0.908 24 L HN 0.312 nan 8.230 nan 0.000 0.438 25 S N -1.738 113.920 115.700 -0.070 0.000 2.515 25 S HA -0.044 4.426 4.470 -0.000 0.000 0.231 25 S C 1.751 176.237 174.600 -0.191 0.000 0.987 25 S CA 0.565 58.708 58.200 -0.095 0.000 0.936 25 S CB -0.370 62.798 63.200 -0.054 0.000 0.766 25 S HN 0.446 nan 8.310 nan 0.000 0.528 26 L N -1.066 119.977 121.223 -0.301 0.000 2.416 26 L HA 0.431 4.771 4.340 -0.000 0.000 0.216 26 L C -0.334 176.095 176.870 -0.734 0.000 1.098 26 L CA 0.206 54.695 54.840 -0.584 0.000 0.840 26 L CB 0.009 41.548 42.059 -0.866 0.000 0.981 26 L HN 0.240 nan 8.230 nan 0.000 0.462 27 F N -1.092 118.782 119.950 -0.127 0.000 2.556 27 F HA 0.197 4.724 4.527 -0.000 0.000 0.314 27 F C 0.819 176.588 175.800 -0.051 0.000 1.106 27 F CA -0.995 56.956 58.000 -0.082 0.000 0.911 27 F CB 1.686 40.647 39.000 -0.065 0.000 1.190 27 F HN -0.271 nan 8.300 nan 0.000 0.448 28 D N 0.551 121.029 120.400 0.129 0.000 2.123 28 D HA -0.168 4.471 4.640 -0.000 0.000 0.200 28 D C 0.467 176.811 176.300 0.073 0.000 0.976 28 D CA 1.117 55.157 54.000 0.067 0.000 0.831 28 D CB 0.157 40.981 40.800 0.039 0.000 0.974 28 D HN 0.426 nan 8.370 nan 0.000 0.469 29 D N 0.042 120.495 120.400 0.088 0.000 2.563 29 D HA 0.441 5.081 4.640 -0.000 0.000 0.222 29 D C -1.406 174.925 176.300 0.051 0.000 1.145 29 D CA -0.153 53.877 54.000 0.051 0.000 1.001 29 D CB -0.001 40.818 40.800 0.031 0.000 1.049 29 D HN 0.173 nan 8.370 nan 0.000 0.515 30 A N 3.031 125.890 122.820 0.066 0.000 2.547 30 A HA 0.702 5.022 4.320 -0.000 0.000 0.297 30 A C -0.949 176.682 177.584 0.078 0.000 1.056 30 A CA -0.862 51.224 52.037 0.082 0.000 0.688 30 A CB 1.361 20.446 19.000 0.142 0.000 1.282 30 A HN 0.432 nan 8.150 nan 0.000 0.400 31 E N 1.245 121.500 120.200 0.093 0.000 2.423 31 E HA 0.600 4.950 4.350 -0.000 0.000 0.280 31 E C -1.529 175.143 176.600 0.120 0.000 1.030 31 E CA -0.918 55.529 56.400 0.079 0.000 0.812 31 E CB 1.253 30.981 29.700 0.047 0.000 1.313 31 E HN 0.462 nan 8.360 nan 0.000 0.456 32 I N 2.669 123.292 120.570 0.089 0.000 2.379 32 I HA 0.069 4.239 4.170 -0.000 0.000 0.290 32 I C 0.933 177.093 176.117 0.072 0.000 1.063 32 I CA -0.267 61.096 61.300 0.105 0.000 1.351 32 I CB 0.540 38.571 38.000 0.052 0.000 1.410 32 I HN 0.536 nan 8.210 nan 0.000 0.505 33 L N 5.502 126.769 121.223 0.074 0.000 2.202 33 L HA 0.092 4.432 4.340 -0.000 0.000 0.205 33 L C 0.441 177.329 176.870 0.031 0.000 1.083 33 L CA 0.840 55.701 54.840 0.036 0.000 0.790 33 L CB -0.145 41.920 42.059 0.011 0.000 0.942 33 L HN 0.631 nan 8.230 nan 0.000 0.452 34 Q N -0.232 119.593 119.800 0.042 0.000 2.309 34 Q HA 0.596 4.936 4.340 -0.000 0.000 0.273 34 Q C -1.348 174.677 176.000 0.043 0.000 1.040 34 Q CA -0.222 55.603 55.803 0.036 0.000 0.834 34 Q CB 3.482 32.242 28.738 0.037 0.000 1.345 34 Q HN 0.069 nan 8.270 nan 0.000 0.414 35 I N 1.365 121.951 120.570 0.026 0.000 2.644 35 I HA 0.338 4.508 4.170 -0.000 0.000 0.291 35 I C -1.907 174.208 176.117 -0.002 0.000 1.180 35 I CA -0.262 61.048 61.300 0.017 0.000 1.040 35 I CB 2.095 40.102 38.000 0.011 0.000 1.255 35 I HN 0.665 nan 8.210 nan 0.000 0.422 36 Q N 7.332 127.120 119.800 -0.021 0.000 2.292 36 Q HA 0.542 4.882 4.340 -0.000 0.000 0.270 36 Q C -1.476 174.470 176.000 -0.090 0.000 1.024 36 Q CA -0.809 54.963 55.803 -0.052 0.000 0.768 36 Q CB 1.857 30.554 28.738 -0.068 0.000 1.250 36 Q HN 0.645 nan 8.270 nan 0.000 0.447 37 R N 2.212 122.671 120.500 -0.068 0.000 2.598 37 R HA 0.328 4.668 4.340 -0.000 0.000 0.279 37 R C -0.911 175.348 176.300 -0.068 0.000 0.984 37 R CA -0.726 55.345 56.100 -0.048 0.000 0.999 37 R CB 1.064 31.372 30.300 0.014 0.000 1.114 37 R HN 0.530 nan 8.270 nan 0.000 0.493 38 Y N 0.296 120.602 120.300 0.009 0.000 2.610 38 Y HA 0.039 4.589 4.550 0.000 0.000 0.332 38 Y C 1.465 177.362 175.900 -0.004 0.000 1.201 38 Y CA 0.899 58.998 58.100 -0.003 0.000 1.465 38 Y CB 0.464 38.913 38.460 -0.018 0.000 1.283 38 Y HN 0.750 nan 8.280 nan 0.000 0.563 39 G N 1.115 110.006 108.800 0.151 0.000 2.735 39 G HA2 0.340 4.300 3.960 -0.000 0.000 0.192 39 G HA3 0.340 4.300 3.960 -0.000 0.000 0.192 39 G C 0.734 175.686 174.900 0.087 0.000 1.547 39 G CA -0.093 45.062 45.100 0.092 0.000 1.080 39 G HN 0.752 nan 8.290 nan 0.000 0.569 40 A N -0.544 122.307 122.820 0.051 0.000 2.251 40 A HA 0.161 4.481 4.320 -0.000 0.000 0.209 40 A C 1.938 179.533 177.584 0.019 0.000 1.187 40 A CA 1.358 53.411 52.037 0.027 0.000 0.823 40 A CB -0.271 18.740 19.000 0.017 0.000 0.846 40 A HN 0.597 nan 8.150 nan 0.000 0.486 41 E N 0.172 120.398 120.200 0.043 0.000 2.371 41 E HA 0.238 4.588 4.350 -0.000 0.000 0.194 41 E C 1.030 177.638 176.600 0.014 0.000 1.012 41 E CA 0.907 57.328 56.400 0.036 0.000 0.860 41 E CB -0.852 28.883 29.700 0.058 0.000 0.811 41 E HN 0.921 nan 8.360 nan 0.000 0.502 42 G N 2.253 111.045 108.800 -0.014 0.000 2.741 42 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.222 42 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.222 42 G C -1.726 173.120 174.900 -0.089 0.000 1.364 42 G CA 0.077 45.076 45.100 -0.169 0.000 0.866 42 G HN 0.207 nan 8.290 nan 0.000 0.555 43 P HA 0.165 nan 4.420 nan 0.000 0.231 43 P C 1.243 177.952 177.300 -0.985 0.000 1.168 43 P CA 1.619 64.416 63.100 -0.506 0.000 0.779 43 P CB -0.008 31.453 31.700 -0.397 0.000 0.844 44 G N 1.864 109.720 108.800 -1.573 0.000 2.537 44 G HA2 0.399 4.359 3.960 -0.000 0.000 0.273 44 G HA3 0.399 4.359 3.960 -0.000 0.000 0.273 44 G C -2.562 171.857 174.900 -0.801 0.000 1.189 44 G CA -1.311 42.975 45.100 -1.355 0.000 0.881 44 G HN -0.005 nan 8.290 nan 0.000 0.535 45 P HA 0.082 nan 4.420 nan 0.000 0.268 45 P C -0.034 177.234 177.300 -0.053 0.000 1.204 45 P CA -0.124 62.885 63.100 -0.152 0.000 0.768 45 P CB 0.852 32.516 31.700 -0.060 0.000 0.842 46 E N 1.715 121.909 120.200 -0.009 0.000 2.558 46 E HA 0.127 4.477 4.350 -0.000 0.000 0.255 46 E C 1.206 177.848 176.600 0.069 0.000 0.968 46 E CA 1.052 57.487 56.400 0.059 0.000 0.939 46 E CB -0.603 29.116 29.700 0.032 0.000 0.921 46 E HN 0.787 nan 8.360 nan 0.000 0.477 47 G N 3.070 111.930 108.800 0.101 0.000 2.241 47 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.244 47 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.244 47 G C 0.293 175.247 174.900 0.090 0.000 0.998 47 G CA 0.323 45.467 45.100 0.073 0.000 0.621 47 G HN 0.912 nan 8.290 nan 0.000 0.519 48 S N -0.473 115.315 115.700 0.147 0.000 2.624 48 S HA 0.618 5.088 4.470 -0.000 0.000 0.263 48 S C 0.406 175.135 174.600 0.215 0.000 1.287 48 S CA -0.030 58.274 58.200 0.174 0.000 0.990 48 S CB 1.994 65.307 63.200 0.188 0.000 0.950 48 S HN 1.055 nan 8.310 nan 0.000 0.561 49 V N 3.013 123.026 119.914 0.165 0.000 2.405 49 V HA 0.151 4.271 4.120 -0.000 0.000 0.264 49 V C 1.245 177.385 176.094 0.076 0.000 1.048 49 V CA -0.232 62.121 62.300 0.089 0.000 0.966 49 V CB 0.277 32.141 31.823 0.068 0.000 1.015 49 V HN 0.924 nan 8.190 nan 0.000 0.477 50 L N 3.815 124.904 121.223 -0.223 0.000 2.027 50 L HA 0.100 4.439 4.340 -0.000 0.000 0.206 50 L C 1.030 177.839 176.870 -0.102 0.000 1.074 50 L CA 1.599 56.155 54.840 -0.473 0.000 0.745 50 L CB 0.235 41.772 42.059 -0.869 0.000 0.898 50 L HN 0.620 nan 8.230 nan 0.000 0.433 51 K N -0.548 119.816 120.400 -0.060 0.000 2.557 51 K HA 0.667 4.987 4.320 -0.000 0.000 0.257 51 K C -1.783 174.838 176.600 0.035 0.000 0.933 51 K CA 0.124 56.425 56.287 0.024 0.000 0.820 51 K CB 2.025 34.550 32.500 0.042 0.000 1.330 51 K HN 0.133 nan 8.250 nan 0.000 0.432 52 A N 2.661 125.521 122.820 0.067 0.000 2.587 52 A HA 0.843 5.163 4.320 -0.000 0.000 0.293 52 A C -2.080 175.581 177.584 0.128 0.000 1.087 52 A CA -0.662 51.430 52.037 0.092 0.000 0.692 52 A CB 1.520 20.576 19.000 0.094 0.000 1.291 52 A HN 0.610 nan 8.150 nan 0.000 0.407 53 L N 1.693 122.986 121.223 0.117 0.000 2.409 53 L HA 0.871 5.211 4.340 -0.000 0.000 0.272 53 L C -1.136 175.812 176.870 0.131 0.000 0.980 53 L CA -0.381 54.481 54.840 0.038 0.000 0.826 53 L CB 1.355 43.379 42.059 -0.058 0.000 1.268 53 L HN 0.820 nan 8.230 nan 0.000 0.407 54 F N 2.522 122.446 119.950 -0.044 0.000 2.631 54 F HA 0.913 5.440 4.527 -0.000 0.000 0.328 54 F C -0.773 174.997 175.800 -0.049 0.000 1.067 54 F CA -1.015 56.970 58.000 -0.025 0.000 0.969 54 F CB 1.484 40.493 39.000 0.015 0.000 1.332 54 F HN 0.547 nan 8.300 nan 0.000 0.490 55 R N 1.451 121.971 120.500 0.033 0.000 2.673 55 R HA 0.763 5.103 4.340 -0.000 0.000 0.281 55 R C -2.323 173.963 176.300 -0.024 0.000 0.991 55 R CA -0.991 55.036 56.100 -0.123 0.000 0.896 55 R CB 2.012 32.250 30.300 -0.102 0.000 1.201 55 R HN 0.882 nan 8.270 nan 0.000 0.457 56 L N 3.594 124.720 121.223 -0.161 0.000 2.318 56 L HA 0.496 4.836 4.340 -0.000 0.000 0.277 56 L C 0.868 177.578 176.870 -0.267 0.000 1.008 56 L CA -0.185 54.507 54.840 -0.246 0.000 0.846 56 L CB 1.368 43.135 42.059 -0.488 0.000 1.220 56 L HN 1.173 nan 8.230 nan 0.000 0.423 57 G N 3.337 112.039 108.800 -0.162 0.000 2.611 57 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.301 57 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.301 57 G C 0.468 175.312 174.900 -0.094 0.000 1.233 57 G CA 0.594 45.629 45.100 -0.107 0.000 0.993 57 G HN 0.893 nan 8.290 nan 0.000 0.553 58 D N 0.738 121.086 120.400 -0.086 0.000 2.319 58 D HA 0.238 4.878 4.640 -0.000 0.000 0.230 58 D C 0.977 177.221 176.300 -0.093 0.000 1.094 58 D CA 0.776 54.733 54.000 -0.072 0.000 0.856 58 D CB 0.318 41.090 40.800 -0.048 0.000 0.915 58 D HN 0.522 nan 8.370 nan 0.000 0.517 59 Q N 0.686 120.405 119.800 -0.135 0.000 2.372 59 Q HA 0.382 4.722 4.340 -0.000 0.000 0.259 59 Q C -1.066 174.799 176.000 -0.224 0.000 0.993 59 Q CA -0.420 55.289 55.803 -0.156 0.000 0.854 59 Q CB 1.267 29.905 28.738 -0.166 0.000 1.231 59 Q HN -0.112 nan 8.270 nan 0.000 0.462 60 S N 2.086 117.657 115.700 -0.214 0.000 2.585 60 S HA 0.732 5.202 4.470 -0.000 0.000 0.277 60 S C -0.860 173.507 174.600 -0.388 0.000 1.241 60 S CA -0.642 57.371 58.200 -0.312 0.000 1.041 60 S CB 1.244 64.294 63.200 -0.249 0.000 0.987 60 S HN 0.487 nan 8.310 nan 0.000 0.512 61 V N 2.810 122.354 119.914 -0.616 0.000 2.623 61 V HA 0.323 4.443 4.120 -0.000 0.000 0.304 61 V C -0.905 174.906 176.094 -0.472 0.000 1.054 61 V CA -0.874 61.083 62.300 -0.573 0.000 0.882 61 V CB 1.527 32.819 31.823 -0.885 0.000 1.002 61 V HN 0.893 nan 8.190 nan 0.000 0.424 62 H N 2.467 121.439 119.070 -0.164 0.000 2.551 62 H HA 0.720 5.277 4.556 0.000 0.000 0.358 62 H C 0.245 175.373 175.328 -0.334 0.000 1.151 62 H CA 0.132 56.051 56.048 -0.216 0.000 1.374 62 H CB 1.201 30.820 29.762 -0.237 0.000 1.473 62 H HN 1.006 nan 8.280 nan 0.000 0.574 63 C N 2.044 121.244 119.300 -0.165 0.000 3.288 63 C HA 0.812 5.272 4.460 -0.000 0.000 0.318 63 C C -0.757 174.159 174.990 -0.124 0.000 1.356 63 C CA -1.045 57.859 59.018 -0.190 0.000 1.359 63 C CB 0.063 28.014 27.740 0.352 0.000 1.688 63 C HN 1.018 nan 8.230 nan 0.000 0.467 64 I N -1.475 119.121 120.570 0.042 0.000 3.095 64 I HA 0.678 4.848 4.170 -0.000 0.000 0.310 64 I C -1.591 174.728 176.117 0.337 0.000 1.196 64 I CA -0.360 61.058 61.300 0.195 0.000 0.985 64 I CB 2.196 40.357 38.000 0.268 0.000 1.250 64 I HN 0.540 nan 8.210 nan 0.000 0.446 65 D N 2.993 123.580 120.400 0.311 0.000 2.274 65 D HA 0.275 4.915 4.640 -0.000 0.000 0.239 65 D C -0.738 175.774 176.300 0.354 0.000 1.104 65 D CA 0.152 54.349 54.000 0.328 0.000 0.840 65 D CB 1.986 42.945 40.800 0.265 0.000 1.100 65 D HN 0.525 nan 8.370 nan 0.000 0.477 66 S N 1.692 117.581 115.700 0.315 0.000 2.422 66 S HA 0.076 4.546 4.470 -0.000 0.000 0.298 66 S C 1.310 176.021 174.600 0.185 0.000 1.118 66 S CA -0.739 57.623 58.200 0.270 0.000 1.083 66 S CB 0.239 63.570 63.200 0.219 0.000 0.971 66 S HN 0.447 nan 8.310 nan 0.000 0.478 67 H N 3.673 122.782 119.070 0.065 0.000 2.529 67 H HA 0.138 4.694 4.556 -0.000 0.000 0.277 67 H C 0.288 175.593 175.328 -0.037 0.000 0.999 67 H CA 0.178 56.221 56.048 -0.008 0.000 1.256 67 H CB -0.714 29.005 29.762 -0.073 0.000 1.402 67 H HN 0.326 nan 8.280 nan 0.000 0.566 68 V N 4.137 123.722 119.914 -0.548 0.000 2.455 68 V HA 0.166 4.286 4.120 -0.000 0.000 0.273 68 V C 0.417 176.252 176.094 -0.433 0.000 1.045 68 V CA -0.577 61.441 62.300 -0.471 0.000 0.976 68 V CB 0.998 32.542 31.823 -0.465 0.000 0.993 68 V HN 0.240 nan 8.190 nan 0.000 0.475 69 R N 3.360 123.594 120.500 -0.444 0.000 2.486 69 R HA 0.625 4.965 4.340 -0.000 0.000 0.286 69 R C -0.660 175.204 176.300 -0.726 0.000 0.999 69 R CA -0.573 55.276 56.100 -0.418 0.000 0.993 69 R CB 1.053 31.221 30.300 -0.219 0.000 1.084 69 R HN 0.808 nan 8.270 nan 0.000 0.487 70 H N -1.162 117.685 119.070 -0.372 0.000 2.907 70 H HA 0.446 5.002 4.556 0.000 0.000 0.361 70 H C 0.495 175.534 175.328 -0.482 0.000 1.194 70 H CA -0.388 55.346 56.048 -0.523 0.000 1.152 70 H CB 1.629 30.709 29.762 -1.136 0.000 1.867 70 H HN 0.626 nan 8.280 nan 0.000 0.561 71 A N 0.942 123.639 122.820 -0.205 0.000 2.016 71 A HA 0.045 4.365 4.320 -0.000 0.000 0.217 71 A C 0.459 178.003 177.584 -0.067 0.000 1.162 71 A CA 0.639 52.619 52.037 -0.094 0.000 0.662 71 A CB -0.779 18.226 19.000 0.010 0.000 0.812 71 A HN 0.459 nan 8.150 nan 0.000 0.450 72 F N -0.709 119.260 119.950 0.033 0.000 2.375 72 F HA 0.683 5.209 4.527 -0.000 0.000 0.313 72 F C -0.107 175.672 175.800 -0.034 0.000 1.176 72 F CA -1.583 56.409 58.000 -0.014 0.000 1.142 72 F CB 0.094 39.057 39.000 -0.062 0.000 1.275 72 F HN 0.059 nan 8.300 nan 0.000 0.544 73 D N -1.042 119.522 120.400 0.272 0.000 2.664 73 D HA 0.391 5.031 4.640 -0.000 0.000 0.292 73 D C -1.251 175.094 176.300 0.075 0.000 1.214 73 D CA -0.844 53.232 54.000 0.125 0.000 0.932 73 D CB 1.096 41.988 40.800 0.153 0.000 1.420 73 D HN 0.279 nan 8.370 nan 0.000 0.471 74 F N 0.551 120.606 119.950 0.175 0.000 2.595 74 F HA 0.303 4.830 4.527 0.001 0.000 0.359 74 F C 1.409 177.291 175.800 0.137 0.000 1.147 74 F CA 0.561 58.635 58.000 0.122 0.000 1.341 74 F CB 0.522 39.600 39.000 0.130 0.000 1.104 74 F HN 0.206 nan 8.300 nan 0.000 0.603 75 T N -0.617 114.122 114.554 0.308 0.000 2.865 75 T HA 0.450 4.800 4.350 -0.000 0.000 0.294 75 T C -2.405 172.462 174.700 0.279 0.000 1.119 75 T CA -1.915 60.329 62.100 0.241 0.000 1.007 75 T CB 1.939 70.901 68.868 0.157 0.000 1.225 75 T HN 0.179 nan 8.240 nan 0.000 0.515 76 P HA 0.219 nan 4.420 nan 0.000 0.239 76 P C 1.286 178.822 177.300 0.392 0.000 1.184 76 P CA 0.411 63.758 63.100 0.413 0.000 0.760 76 P CB -0.267 31.517 31.700 0.139 0.000 0.884 77 A N -1.207 121.760 122.820 0.245 0.000 1.969 77 A HA -0.064 4.256 4.320 -0.000 0.000 0.218 77 A C 0.808 178.514 177.584 0.203 0.000 1.169 77 A CA 0.840 52.990 52.037 0.188 0.000 0.635 77 A CB -0.854 18.218 19.000 0.120 0.000 0.810 77 A HN 0.290 nan 8.150 nan 0.000 0.445 78 F N 0.635 120.624 119.950 0.064 0.000 2.539 78 F HA 0.473 5.000 4.527 -0.000 0.000 0.328 78 F C 0.015 175.758 175.800 -0.095 0.000 1.148 78 F CA -0.530 57.451 58.000 -0.033 0.000 0.940 78 F CB 1.518 40.483 39.000 -0.059 0.000 1.194 78 F HN 0.160 nan 8.300 nan 0.000 0.438 79 S N 3.638 119.426 115.700 0.147 0.000 2.661 79 S HA 0.653 5.123 4.470 -0.000 0.000 0.285 79 S C -1.190 173.197 174.600 -0.355 0.000 1.138 79 S CA -0.765 57.345 58.200 -0.149 0.000 0.855 79 S CB 1.811 64.927 63.200 -0.141 0.000 1.136 79 S HN 0.340 nan 8.310 nan 0.000 0.484 80 F N 1.092 120.800 119.950 -0.403 0.000 2.385 80 F HA 0.613 5.140 4.527 0.000 0.000 0.336 80 F C -0.184 175.488 175.800 -0.213 0.000 1.100 80 F CA -0.989 56.756 58.000 -0.425 0.000 1.116 80 F CB 0.927 39.328 39.000 -0.998 0.000 1.166 80 F HN 0.633 nan 8.300 nan 0.000 0.511 81 F N 2.948 122.904 119.950 0.010 0.000 2.493 81 F HA 0.685 5.212 4.527 -0.000 0.000 0.329 81 F C -1.277 174.565 175.800 0.070 0.000 1.126 81 F CA -0.883 57.118 58.000 0.002 0.000 0.937 81 F CB 1.113 40.099 39.000 -0.024 0.000 1.146 81 F HN 0.093 nan 8.300 nan 0.000 0.442 82 V N 5.170 124.995 119.914 -0.149 0.000 2.378 82 V HA 0.240 4.360 4.120 -0.000 0.000 0.288 82 V C -0.759 175.295 176.094 -0.065 0.000 1.016 82 V CA -0.958 61.353 62.300 0.017 0.000 0.840 82 V CB 1.415 33.317 31.823 0.133 0.000 0.994 82 V HN 0.584 nan 8.190 nan 0.000 0.431 83 D N 3.762 124.240 120.400 0.129 0.000 2.374 83 D HA 0.193 4.832 4.640 -0.000 0.000 0.240 83 D C 0.019 176.379 176.300 0.100 0.000 1.229 83 D CA 0.037 54.130 54.000 0.153 0.000 0.895 83 D CB 1.151 42.073 40.800 0.204 0.000 1.046 83 D HN 0.484 nan 8.370 nan 0.000 0.498 84 C N 1.702 121.040 119.300 0.064 0.000 2.534 84 C HA 0.077 4.537 4.460 -0.000 0.000 0.385 84 C C 2.040 177.064 174.990 0.057 0.000 1.264 84 C CA -0.561 58.489 59.018 0.053 0.000 2.342 84 C CB 0.703 28.451 27.740 0.013 0.000 2.564 84 C HN 0.596 nan 8.230 nan 0.000 0.603 85 E N 0.451 120.678 120.200 0.046 0.000 2.190 85 E HA 0.018 4.368 4.350 -0.000 0.000 0.191 85 E C 0.613 177.231 176.600 0.029 0.000 0.978 85 E CA 0.697 57.121 56.400 0.040 0.000 0.839 85 E CB 0.249 29.969 29.700 0.034 0.000 0.787 85 E HN 0.818 nan 8.360 nan 0.000 0.473 86 S N -1.296 114.415 115.700 0.018 0.000 2.588 86 S HA 0.239 4.709 4.470 -0.000 0.000 0.269 86 S C 0.192 174.793 174.600 0.002 0.000 1.157 86 S CA -0.914 57.291 58.200 0.010 0.000 0.824 86 S CB 1.187 64.388 63.200 0.002 0.000 1.126 86 S HN -0.121 nan 8.310 nan 0.000 0.464 87 N N 0.734 119.434 118.700 0.001 0.000 2.104 87 N HA -0.126 4.614 4.740 -0.000 0.000 0.190 87 N C 2.008 177.508 175.510 -0.017 0.000 1.024 87 N CA 1.711 54.758 53.050 -0.005 0.000 0.853 87 N CB -0.767 37.719 38.487 -0.002 0.000 1.008 87 N HN 0.790 nan 8.380 nan 0.000 0.424 88 A N 1.129 123.938 122.820 -0.019 0.000 1.892 88 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 88 A C 2.181 179.737 177.584 -0.047 0.000 1.188 88 A CA 1.802 53.821 52.037 -0.030 0.000 0.631 88 A CB -0.839 18.145 19.000 -0.027 0.000 0.822 88 A HN 0.468 nan 8.150 nan 0.000 0.447 89 Q N -0.807 118.964 119.800 -0.048 0.000 2.046 89 Q HA -0.105 4.235 4.340 -0.000 0.000 0.200 89 Q C 2.048 177.994 176.000 -0.089 0.000 0.975 89 Q CA 1.598 57.356 55.803 -0.075 0.000 0.836 89 Q CB -0.210 28.495 28.738 -0.054 0.000 0.896 89 Q HN 0.706 nan 8.270 nan 0.000 0.428 90 I N 0.507 121.041 120.570 -0.060 0.000 2.315 90 I HA -0.256 3.914 4.170 -0.000 0.000 0.248 90 I C 1.705 177.781 176.117 -0.069 0.000 1.117 90 I CA 1.327 62.587 61.300 -0.066 0.000 1.404 90 I CB 0.059 38.035 38.000 -0.039 0.000 1.071 90 I HN 0.320 nan 8.210 nan 0.000 0.419 91 E N 0.271 120.440 120.200 -0.053 0.000 2.051 91 E HA -0.288 4.062 4.350 -0.000 0.000 0.192 91 E C 2.247 178.808 176.600 -0.065 0.000 0.991 91 E CA 1.129 57.501 56.400 -0.046 0.000 0.799 91 E CB -0.178 29.503 29.700 -0.033 0.000 0.748 91 E HN 0.410 nan 8.360 nan 0.000 0.449 92 R N 0.935 121.384 120.500 -0.084 0.000 2.083 92 R HA -0.147 4.193 4.340 -0.000 0.000 0.237 92 R C 2.339 178.551 176.300 -0.146 0.000 1.137 92 R CA 1.171 57.206 56.100 -0.107 0.000 0.951 92 R CB -0.207 30.017 30.300 -0.126 0.000 0.851 92 R HN 0.139 nan 8.270 nan 0.000 0.434 93 L N 0.126 121.235 121.223 -0.191 0.000 2.056 93 L HA -0.103 4.237 4.340 -0.000 0.000 0.207 93 L C 2.735 179.498 176.870 -0.179 0.000 1.078 93 L CA 1.231 55.916 54.840 -0.259 0.000 0.749 93 L CB -0.559 41.316 42.059 -0.305 0.000 0.901 93 L HN 0.353 nan 8.230 nan 0.000 0.433 94 A N 0.157 122.907 122.820 -0.117 0.000 1.902 94 A HA -0.264 4.056 4.320 -0.000 0.000 0.217 94 A C 2.180 179.743 177.584 -0.035 0.000 1.181 94 A CA 1.977 53.975 52.037 -0.066 0.000 0.623 94 A CB -0.464 18.512 19.000 -0.039 0.000 0.818 94 A HN 0.442 nan 8.150 nan 0.000 0.443 95 E N 0.519 120.694 120.200 -0.040 0.000 2.051 95 E HA -0.061 4.289 4.350 -0.000 0.000 0.192 95 E C 1.956 178.553 176.600 -0.005 0.000 0.991 95 E CA 1.884 58.272 56.400 -0.020 0.000 0.799 95 E CB -0.564 29.119 29.700 -0.027 0.000 0.748 95 E HN 0.428 nan 8.360 nan 0.000 0.449 96 A N 0.505 123.313 122.820 -0.020 0.000 1.873 96 A HA -0.066 4.254 4.320 -0.000 0.000 0.215 96 A C 2.386 180.069 177.584 0.165 0.000 1.186 96 A CA 1.465 53.536 52.037 0.057 0.000 0.616 96 A CB -0.776 18.216 19.000 -0.014 0.000 0.823 96 A HN 0.347 nan 8.150 nan 0.000 0.442 97 L N 0.469 121.723 121.223 0.052 0.000 2.141 97 L HA -0.127 4.213 4.340 -0.000 0.000 0.209 97 L C 2.748 179.686 176.870 0.114 0.000 1.094 97 L CA 1.440 56.337 54.840 0.095 0.000 0.763 97 L CB -0.251 41.730 42.059 -0.130 0.000 0.908 97 L HN 0.587 nan 8.230 nan 0.000 0.437 98 S N -2.382 113.359 115.700 0.068 0.000 2.527 98 S HA -0.057 4.412 4.470 -0.000 0.000 0.222 98 S C 0.792 175.411 174.600 0.033 0.000 0.985 98 S CA -0.252 57.988 58.200 0.067 0.000 0.921 98 S CB -0.320 62.916 63.200 0.059 0.000 0.772 98 S HN 0.249 nan 8.310 nan 0.000 0.529 99 D N 2.098 122.506 120.400 0.014 0.000 2.363 99 D HA 0.376 5.016 4.640 -0.000 0.000 0.263 99 D C 1.334 177.579 176.300 -0.091 0.000 1.258 99 D CA 1.228 55.209 54.000 -0.032 0.000 0.907 99 D CB 0.005 40.785 40.800 -0.033 0.000 1.107 99 D HN 0.414 nan 8.370 nan 0.000 0.495 100 G N 2.522 111.276 108.800 -0.078 0.000 2.184 100 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.264 100 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.264 100 G C 0.683 175.538 174.900 -0.075 0.000 0.975 100 G CA 0.380 45.416 45.100 -0.106 0.000 0.642 100 G HN 0.849 nan 8.290 nan 0.000 0.536 101 G N -0.907 107.883 108.800 -0.018 0.000 3.008 101 G HA2 0.710 4.670 3.960 -0.000 0.000 0.181 101 G HA3 0.710 4.670 3.960 -0.000 0.000 0.181 101 G C -0.504 174.439 174.900 0.072 0.000 1.309 101 G CA -0.483 44.646 45.100 0.048 0.000 1.009 101 G HN 0.435 nan 8.290 nan 0.000 0.584 102 K N -0.440 120.030 120.400 0.117 0.000 2.468 102 K HA 0.582 4.902 4.320 -0.000 0.000 0.252 102 K C -1.094 175.593 176.600 0.144 0.000 0.932 102 K CA -0.770 55.586 56.287 0.115 0.000 0.794 102 K CB 2.617 35.189 32.500 0.119 0.000 1.241 102 K HN 0.486 nan 8.250 nan 0.000 0.428 103 A N 4.859 127.753 122.820 0.122 0.000 2.798 103 A HA 0.293 4.613 4.320 -0.000 0.000 0.316 103 A C 0.257 177.929 177.584 0.146 0.000 1.506 103 A CA -0.530 51.592 52.037 0.142 0.000 1.162 103 A CB -0.452 18.618 19.000 0.115 0.000 1.138 103 A HN 0.662 nan 8.150 nan 0.000 0.532 107 L N 1.582 122.912 121.223 0.179 0.000 2.601 107 L HA 0.487 4.827 4.340 -0.000 0.000 0.277 107 L C 0.577 177.533 176.870 0.144 0.000 1.219 107 L CA 2.162 57.098 54.840 0.160 0.000 0.915 107 L CB -0.617 41.482 42.059 0.066 0.000 1.160 107 L HN 0.756 nan 8.230 nan 0.000 0.494 108 G N 3.468 112.374 108.800 0.175 0.000 2.430 108 G HA2 0.244 4.204 3.960 -0.000 0.000 0.300 108 G HA3 0.244 4.204 3.960 -0.000 0.000 0.300 108 G C -1.943 172.922 174.900 -0.057 0.000 1.330 108 G CA -0.618 44.452 45.100 -0.051 0.000 0.813 108 G HN 0.533 nan 8.290 nan 0.000 0.487 109 D N -0.351 119.927 120.400 -0.202 0.000 2.396 109 D HA 0.372 5.012 4.640 -0.000 0.000 0.225 109 D C -0.344 175.775 176.300 -0.301 0.000 1.121 109 D CA -0.443 53.459 54.000 -0.164 0.000 0.853 109 D CB 0.879 41.609 40.800 -0.117 0.000 1.043 109 D HN 0.300 nan 8.370 nan 0.000 0.500 110 Y N 1.689 121.829 120.300 -0.267 0.000 2.468 110 Y HA 0.257 4.807 4.550 -0.000 0.000 0.268 110 Y C 2.000 177.723 175.900 -0.296 0.000 1.177 110 Y CA 0.304 58.248 58.100 -0.260 0.000 1.265 110 Y CB 0.843 39.161 38.460 -0.236 0.000 1.103 110 Y HN 0.683 nan 8.280 nan 0.000 0.522 111 G N 0.092 108.765 108.800 -0.212 0.000 2.213 111 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.236 111 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.236 111 G C 0.676 175.576 174.900 -0.000 0.000 0.991 111 G CA 0.439 45.499 45.100 -0.067 0.000 0.629 111 G HN 0.464 nan 8.290 nan 0.000 0.517 112 F N 1.551 121.549 119.950 0.081 0.000 2.678 112 F HA 0.670 5.197 4.527 -0.000 0.000 0.305 112 F C 0.756 176.603 175.800 0.079 0.000 1.090 112 F CA -0.010 58.024 58.000 0.056 0.000 1.272 112 F CB -0.097 38.914 39.000 0.019 0.000 1.060 112 F HN 0.766 nan 8.300 nan 0.000 0.576 113 S N -1.059 114.604 115.700 -0.062 0.000 2.661 113 S HA 0.197 4.667 4.470 -0.000 0.000 0.268 113 S C 0.327 174.917 174.600 -0.017 0.000 1.162 113 S CA -0.376 57.859 58.200 0.060 0.000 0.817 113 S CB 1.491 64.822 63.200 0.219 0.000 1.141 113 S HN 0.209 nan 8.310 nan 0.000 0.477 114 Q N 0.249 120.073 119.800 0.040 0.000 2.084 114 Q HA 0.050 4.390 4.340 -0.000 0.000 0.202 114 Q C -0.186 175.824 176.000 0.017 0.000 0.978 114 Q CA 1.055 56.871 55.803 0.023 0.000 0.844 114 Q CB 0.140 28.902 28.738 0.039 0.000 0.898 114 Q HN 0.506 nan 8.270 nan 0.000 0.426 115 R N -1.058 119.478 120.500 0.060 0.000 2.643 115 R HA 0.379 4.719 4.340 -0.000 0.000 0.269 115 R C -1.891 174.536 176.300 0.212 0.000 1.037 115 R CA -0.568 55.589 56.100 0.096 0.000 0.894 115 R CB 1.511 31.848 30.300 0.062 0.000 1.238 115 R HN 0.165 nan 8.270 nan 0.000 0.459 116 F N 0.386 120.404 119.950 0.113 0.000 2.619 116 F HA 0.744 5.270 4.527 -0.000 0.000 0.308 116 F C -1.626 174.303 175.800 0.216 0.000 1.097 116 F CA -0.378 57.719 58.000 0.160 0.000 0.953 116 F CB 2.107 41.224 39.000 0.195 0.000 1.287 116 F HN 0.682 nan 8.300 nan 0.000 0.446 117 A N 3.880 126.287 122.820 -0.687 0.000 2.539 117 A HA 0.660 4.980 4.320 -0.000 0.000 0.296 117 A C -2.560 174.644 177.584 -0.634 0.000 1.073 117 A CA -0.502 51.311 52.037 -0.374 0.000 0.700 117 A CB 1.522 20.450 19.000 -0.121 0.000 1.296 117 A HN 0.815 nan 8.150 nan 0.000 0.405 118 W N 3.967 125.101 121.300 -0.276 0.000 2.424 118 W HA 0.579 5.239 4.660 -0.000 0.000 0.318 118 W C -2.240 174.301 176.519 0.037 0.000 1.016 118 W CA -0.963 56.330 57.345 -0.087 0.000 1.268 118 W CB 1.404 30.923 29.460 0.098 0.000 1.297 118 W HN 0.485 nan 8.180 nan 0.000 0.428 119 L N 4.700 126.142 121.223 0.365 0.000 2.334 119 L HA 0.696 5.036 4.340 -0.000 0.000 0.273 119 L C 0.235 177.390 176.870 0.474 0.000 1.013 119 L CA -1.073 53.982 54.840 0.358 0.000 0.816 119 L CB 0.655 42.846 42.059 0.221 0.000 1.278 119 L HN 0.483 nan 8.230 nan 0.000 0.431 120 A N 1.305 124.362 122.820 0.395 0.000 2.271 120 A HA 0.589 4.909 4.320 -0.000 0.000 0.317 120 A C -0.171 177.618 177.584 0.341 0.000 1.245 120 A CA -0.604 51.667 52.037 0.390 0.000 0.857 120 A CB 0.308 19.498 19.000 0.316 0.000 1.175 120 A HN 0.781 nan 8.150 nan 0.000 0.512 121 D N 1.527 122.193 120.400 0.444 0.000 2.414 121 D HA 0.042 4.682 4.640 -0.000 0.000 0.259 121 D C 1.282 177.711 176.300 0.215 0.000 1.269 121 D CA -0.377 53.855 54.000 0.386 0.000 1.028 121 D CB 0.364 41.556 40.800 0.653 0.000 1.093 121 D HN 0.564 nan 8.370 nan 0.000 0.545 122 R N -0.869 119.623 120.500 -0.013 0.000 2.285 122 R HA -0.026 4.314 4.340 -0.000 0.000 0.213 122 R C 0.843 176.924 176.300 -0.364 0.000 1.068 122 R CA 0.826 56.754 56.100 -0.287 0.000 1.004 122 R CB -0.597 29.355 30.300 -0.580 0.000 0.873 122 R HN 0.358 nan 8.270 nan 0.000 0.467 123 F N 0.332 120.400 119.950 0.197 0.000 2.727 123 F HA 0.390 4.916 4.527 -0.001 0.000 0.302 123 F C 1.667 177.676 175.800 0.349 0.000 1.097 123 F CA 0.469 58.647 58.000 0.296 0.000 1.330 123 F CB 0.851 40.100 39.000 0.415 0.000 1.084 123 F HN 0.306 nan 8.300 nan 0.000 0.578 124 G N 0.106 109.145 108.800 0.399 0.000 2.175 124 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.244 124 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.244 124 G C 0.107 175.183 174.900 0.293 0.000 0.982 124 G CA -0.005 45.321 45.100 0.376 0.000 0.641 124 G HN 0.113 nan 8.290 nan 0.000 0.527 125 V N 1.719 121.728 119.914 0.158 0.000 2.614 125 V HA 0.514 4.634 4.120 -0.000 0.000 0.291 125 V C 1.034 177.263 176.094 0.226 0.000 1.049 125 V CA 0.228 62.492 62.300 -0.061 0.000 1.038 125 V CB 1.582 33.341 31.823 -0.107 0.000 0.980 125 V HN 0.330 nan 8.190 nan 0.000 0.481 126 S N 3.781 119.557 115.700 0.127 0.000 2.523 126 S HA 0.425 4.895 4.470 -0.000 0.000 0.275 126 S C -0.911 173.625 174.600 -0.107 0.000 1.281 126 S CA -0.296 58.041 58.200 0.227 0.000 1.050 126 S CB 0.251 63.711 63.200 0.433 0.000 0.937 126 S HN 0.609 nan 8.310 nan 0.000 0.492 127 W N 2.055 123.330 121.300 -0.041 0.000 2.619 127 W HA 0.411 5.070 4.660 -0.000 0.000 0.327 127 W C -0.208 176.034 176.519 -0.461 0.000 1.027 127 W CA -0.693 56.568 57.345 -0.141 0.000 1.233 127 W CB 0.902 30.350 29.460 -0.021 0.000 1.370 127 W HN 0.469 nan 8.180 nan 0.000 0.453 128 Q N 3.572 123.127 119.800 -0.410 0.000 2.271 128 Q HA 0.615 4.955 4.340 -0.000 0.000 0.258 128 Q C -0.661 174.991 176.000 -0.579 0.000 0.936 128 Q CA -0.735 54.674 55.803 -0.658 0.000 0.909 128 Q CB 1.846 30.232 28.738 -0.588 0.000 1.253 128 Q HN 0.401 nan 8.270 nan 0.000 0.440 129 L N 2.536 123.365 121.223 -0.658 0.000 2.333 129 L HA 0.512 4.851 4.340 -0.000 0.000 0.280 129 L C -0.371 176.233 176.870 -0.442 0.000 1.004 129 L CA -0.579 53.990 54.840 -0.452 0.000 0.820 129 L CB 1.398 43.298 42.059 -0.265 0.000 1.247 129 L HN 0.606 nan 8.230 nan 0.000 0.416 130 N N 3.225 121.753 118.700 -0.286 0.000 2.296 130 N HA 0.437 5.177 4.740 -0.000 0.000 0.294 130 N C -1.813 173.750 175.510 0.089 0.000 1.033 130 N CA -0.628 52.454 53.050 0.052 0.000 0.839 130 N CB 2.706 41.311 38.487 0.197 0.000 1.395 130 N HN 0.376 nan 8.380 nan 0.000 0.479 131 L N 3.528 124.832 121.223 0.135 0.000 2.295 131 L HA 0.562 4.902 4.340 -0.000 0.000 0.281 131 L C -0.123 176.830 176.870 0.138 0.000 1.018 131 L CA -0.404 54.500 54.840 0.107 0.000 0.841 131 L CB 0.687 42.786 42.059 0.067 0.000 1.218 131 L HN 0.600 nan 8.230 nan 0.000 0.424 132 A N 3.505 126.414 122.820 0.148 0.000 2.483 132 A HA 0.582 4.902 4.320 -0.000 0.000 0.238 132 A C 0.686 178.333 177.584 0.105 0.000 1.070 132 A CA 0.361 52.489 52.037 0.152 0.000 0.770 132 A CB -0.085 19.002 19.000 0.145 0.000 1.008 132 A HN 0.872 nan 8.150 nan 0.000 0.497 133 G N 0.000 108.858 108.800 0.097 0.000 5.446 133 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 133 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 133 G CA 0.000 45.167 45.100 0.112 0.000 0.502 133 G HN 0.000 nan 8.290 nan 0.000 0.925