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 3h3p_1_I DATA FIRST_RESID 1 DATA SEQUENCE QVQLVQSGAE VKRPGSSVTV ScKASGGSFS TYALSWVRQA PGRGLEWMGG DATA SEQUENCE VIPLLTITNY APRFQGRITI TADRSTSTAY LELNSLRPED TAVYYcAREG DATA SEQUENCE TTGXXWLGKP IGAFAHWGQG TLVTVSSL 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.918 176.000 -0.136 0.000 1.003 1 Q CA 0.000 55.764 55.803 -0.066 0.000 1.022 1 Q CB 0.000 28.720 28.738 -0.031 0.000 1.108 2 V N -0.115 119.708 119.914 -0.152 0.000 2.809 2 V HA 0.798 4.918 4.120 0.000 0.000 0.290 2 V C -0.944 175.064 176.094 -0.144 0.000 1.305 2 V CA 0.097 62.243 62.300 -0.257 0.000 0.939 2 V CB 0.599 32.028 31.823 -0.657 0.000 1.081 2 V HN 1.904 nan 8.190 nan 0.000 0.439 3 Q N 4.586 124.332 119.800 -0.091 0.000 2.269 3 Q HA 0.799 5.139 4.340 0.000 0.000 0.263 3 Q C -1.429 174.553 176.000 -0.030 0.000 0.983 3 Q CA -0.510 55.278 55.803 -0.025 0.000 0.777 3 Q CB 2.077 30.809 28.738 -0.011 0.000 1.273 3 Q HN 0.815 nan 8.270 nan 0.000 0.440 4 L N 2.135 123.353 121.223 -0.007 0.000 2.292 4 L HA 0.844 5.184 4.340 0.000 0.000 0.284 4 L C 0.335 177.210 176.870 0.007 0.000 1.065 4 L CA -1.322 53.504 54.840 -0.023 0.000 0.806 4 L CB 1.551 43.580 42.059 -0.050 0.000 1.175 4 L HN 0.676 nan 8.230 nan 0.000 0.431 5 V N 0.635 120.546 119.914 -0.006 0.000 2.588 5 V HA 0.542 4.662 4.120 0.000 0.000 0.304 5 V C -0.582 175.524 176.094 0.018 0.000 1.042 5 V CA -0.692 61.617 62.300 0.015 0.000 0.877 5 V CB 1.634 33.461 31.823 0.008 0.000 0.996 5 V HN 0.820 nan 8.190 nan 0.000 0.425 6 Q N 2.422 122.250 119.800 0.047 0.000 2.257 6 Q HA 0.594 4.934 4.340 0.000 0.000 0.262 6 Q C 0.189 176.228 176.000 0.065 0.000 0.997 6 Q CA -0.643 55.202 55.803 0.070 0.000 0.873 6 Q CB 2.247 31.049 28.738 0.106 0.000 1.312 6 Q HN 1.046 nan 8.270 nan 0.000 0.450 7 S N -0.019 115.727 115.700 0.077 0.000 2.584 7 S HA 0.358 4.828 4.470 0.000 0.000 0.270 7 S C 0.520 175.151 174.600 0.053 0.000 1.346 7 S CA -0.533 57.704 58.200 0.061 0.000 1.018 7 S CB 0.607 63.849 63.200 0.070 0.000 0.899 7 S HN 0.704 nan 8.310 nan 0.000 0.542 8 G N -0.039 108.785 108.800 0.038 0.000 2.599 8 G HA2 0.515 4.475 3.960 0.000 0.000 0.264 8 G HA3 0.515 4.475 3.960 0.000 0.000 0.264 8 G C 0.244 175.160 174.900 0.026 0.000 1.200 8 G CA -0.587 44.532 45.100 0.031 0.000 0.896 8 G HN 1.275 nan 8.290 nan 0.000 0.536 9 A N -0.201 122.633 122.820 0.023 0.000 2.587 9 A HA 0.407 4.727 4.320 0.000 0.000 0.233 9 A C 0.345 177.937 177.584 0.014 0.000 1.049 9 A CA 0.702 52.752 52.037 0.021 0.000 0.754 9 A CB 0.171 19.182 19.000 0.019 0.000 0.977 9 A HN 0.678 nan 8.150 nan 0.000 0.509 10 E N 0.583 120.789 120.200 0.011 0.000 2.288 10 E HA 0.625 4.975 4.350 0.000 0.000 0.268 10 E C -1.457 175.145 176.600 0.002 0.000 0.885 10 E CA -0.461 55.939 56.400 -0.001 0.000 0.767 10 E CB 2.081 31.771 29.700 -0.017 0.000 1.220 10 E HN 0.414 nan 8.360 nan 0.000 0.427 11 V N 4.118 124.032 119.914 -0.001 0.000 2.487 11 V HA 0.573 4.693 4.120 0.000 0.000 0.298 11 V C -0.474 175.617 176.094 -0.005 0.000 1.028 11 V CA -0.820 61.481 62.300 0.001 0.000 0.860 11 V CB 1.618 33.443 31.823 0.004 0.000 0.991 11 V HN 0.530 nan 8.190 nan 0.000 0.427 12 K N 3.842 124.240 120.400 -0.004 0.000 2.477 12 K HA 0.625 4.945 4.320 0.000 0.000 0.255 12 K C -1.022 175.575 176.600 -0.005 0.000 0.952 12 K CA -0.950 55.331 56.287 -0.011 0.000 0.826 12 K CB 3.192 35.679 32.500 -0.021 0.000 1.331 12 K HN 0.722 nan 8.250 nan 0.000 0.437 13 R N 0.546 121.041 120.500 -0.009 0.000 2.598 13 R HA 0.504 4.844 4.340 0.000 0.000 0.279 13 R C -2.816 173.480 176.300 -0.006 0.000 0.984 13 R CA -2.514 53.583 56.100 -0.005 0.000 0.999 13 R CB -0.643 29.654 30.300 -0.006 0.000 1.114 13 R HN 0.192 nan 8.270 nan 0.000 0.493 14 P HA 0.060 nan 4.420 nan 0.000 0.264 14 P C 0.640 177.936 177.300 -0.007 0.000 1.183 14 P CA 1.509 64.608 63.100 -0.001 0.000 0.763 14 P CB 0.305 32.006 31.700 0.002 0.000 0.807 15 G N 1.397 110.192 108.800 -0.009 0.000 2.175 15 G HA2 -0.222 3.738 3.960 0.000 0.000 0.244 15 G HA3 -0.222 3.738 3.960 0.000 0.000 0.244 15 G C 0.378 175.265 174.900 -0.021 0.000 0.982 15 G CA 0.320 45.412 45.100 -0.013 0.000 0.641 15 G HN 0.816 nan 8.290 nan 0.000 0.527 16 S N -0.692 114.994 115.700 -0.023 0.000 2.738 16 S HA 0.875 5.345 4.470 0.000 0.000 0.284 16 S C 0.115 174.688 174.600 -0.045 0.000 1.146 16 S CA 0.436 58.616 58.200 -0.032 0.000 0.997 16 S CB 2.200 65.382 63.200 -0.030 0.000 1.081 16 S HN 0.920 nan 8.310 nan 0.000 0.553 17 S N -0.650 115.017 115.700 -0.055 0.000 2.599 17 S HA 0.839 5.309 4.470 0.000 0.000 0.294 17 S C -1.257 173.291 174.600 -0.086 0.000 1.094 17 S CA -0.707 57.448 58.200 -0.076 0.000 0.931 17 S CB 1.638 64.792 63.200 -0.076 0.000 1.093 17 S HN 0.934 nan 8.310 nan 0.000 0.488 18 V N 1.320 121.164 119.914 -0.117 0.000 3.048 18 V HA 0.665 4.785 4.120 0.000 0.000 0.303 18 V C -1.406 174.592 176.094 -0.160 0.000 1.214 18 V CA -0.239 61.988 62.300 -0.122 0.000 0.984 18 V CB 2.561 34.312 31.823 -0.120 0.000 1.054 18 V HN 0.972 nan 8.190 nan 0.000 0.430 19 T N 4.602 119.076 114.554 -0.133 0.000 2.807 19 T HA 0.671 5.021 4.350 0.000 0.000 0.279 19 T C -0.846 173.807 174.700 -0.078 0.000 0.993 19 T CA -0.334 61.685 62.100 -0.135 0.000 0.970 19 T CB 1.595 70.388 68.868 -0.125 0.000 0.950 19 T HN 0.497 nan 8.240 nan 0.000 0.441 20 V N 2.788 122.632 119.914 -0.116 0.000 2.628 20 V HA 0.603 4.723 4.120 0.000 0.000 0.306 20 V C -0.195 175.966 176.094 0.111 0.000 1.045 20 V CA -0.602 61.664 62.300 -0.057 0.000 0.905 20 V CB 2.312 34.010 31.823 -0.209 0.000 0.997 20 V HN 0.994 nan 8.190 nan 0.000 0.436 21 S N 2.435 118.246 115.700 0.185 0.000 2.472 21 S HA 0.497 4.967 4.470 0.000 0.000 0.303 21 S C -0.735 173.963 174.600 0.164 0.000 1.099 21 S CA -0.472 57.811 58.200 0.139 0.000 1.077 21 S CB 1.459 64.720 63.200 0.100 0.000 1.031 21 S HN 0.865 nan 8.310 nan 0.000 0.487 22 c N 4.231 122.876 118.600 0.075 0.000 2.344 22 c HA 0.629 5.199 4.570 0.000 0.000 0.326 22 c C -0.340 173.686 174.090 -0.107 0.000 1.201 22 c CA -0.757 55.564 56.329 -0.014 0.000 1.410 22 c CB -0.492 41.924 42.510 -0.156 0.000 2.070 22 c HN 1.004 nan 8.230 nan 0.000 0.445 23 K N 4.608 124.951 120.400 -0.095 0.000 2.185 23 K HA 0.781 5.101 4.320 0.000 0.000 0.269 23 K C -0.506 176.034 176.600 -0.100 0.000 0.987 23 K CA -0.181 56.031 56.287 -0.126 0.000 0.865 23 K CB 1.378 33.815 32.500 -0.105 0.000 1.090 23 K HN 0.823 nan 8.250 nan 0.000 0.450 24 A N 2.295 125.039 122.820 -0.127 0.000 2.330 24 A HA 0.705 5.025 4.320 0.000 0.000 0.327 24 A C -0.777 176.749 177.584 -0.097 0.000 1.155 24 A CA -0.447 51.543 52.037 -0.078 0.000 0.803 24 A CB 1.336 20.357 19.000 0.035 0.000 1.208 24 A HN 0.878 nan 8.150 nan 0.000 0.477 25 S N 0.554 116.209 115.700 -0.074 0.000 2.542 25 S HA 0.875 5.345 4.470 0.000 0.000 0.293 25 S C 0.352 174.910 174.600 -0.071 0.000 1.089 25 S CA -0.161 57.998 58.200 -0.069 0.000 0.961 25 S CB 1.084 64.250 63.200 -0.056 0.000 1.062 25 S HN 2.622 nan 8.310 nan 0.000 0.483 26 G N 0.168 108.932 108.800 -0.060 0.000 2.757 26 G HA2 0.541 4.501 3.960 0.000 0.000 0.686 26 G HA3 0.541 4.501 3.960 0.000 0.000 0.686 26 G C 0.950 175.799 174.900 -0.084 0.000 1.452 26 G CA 0.369 45.428 45.100 -0.067 0.000 0.922 26 G HN 2.870 nan 8.290 nan 0.000 0.588 27 G N -0.607 108.144 108.800 -0.082 0.000 2.782 27 G HA2 0.262 4.222 3.960 0.000 0.000 0.228 27 G HA3 0.262 4.222 3.960 0.000 0.000 0.228 27 G C 0.392 175.286 174.900 -0.009 0.000 1.372 27 G CA 0.666 45.702 45.100 -0.107 0.000 0.862 27 G HN 2.319 nan 8.290 nan 0.000 0.547 28 S N -0.579 115.146 115.700 0.042 0.000 2.439 28 S HA 0.513 4.983 4.470 0.000 0.000 0.282 28 S C 1.057 175.803 174.600 0.244 0.000 1.170 28 S CA 0.438 58.754 58.200 0.192 0.000 1.054 28 S CB 0.361 63.752 63.200 0.318 0.000 0.956 28 S HN 1.168 nan 8.310 nan 0.000 0.490 29 F N 4.634 124.618 119.950 0.057 0.000 2.163 29 F HA 0.019 4.546 4.527 -0.000 0.000 0.297 29 F C 2.201 178.040 175.800 0.065 0.000 1.094 29 F CA 1.634 59.656 58.000 0.036 0.000 1.290 29 F CB -0.460 38.540 39.000 0.000 0.000 1.017 29 F HN 0.603 nan 8.300 nan 0.000 0.483 30 S N -0.961 114.756 115.700 0.029 0.000 2.428 30 S HA -0.099 4.371 4.470 0.000 0.000 0.230 30 S C 1.571 176.090 174.600 -0.135 0.000 1.014 30 S CA 1.402 59.542 58.200 -0.099 0.000 0.957 30 S CB -0.613 62.608 63.200 0.035 0.000 0.784 30 S HN 0.585 nan 8.310 nan 0.000 0.499 31 T N -1.265 113.241 114.554 -0.080 0.000 3.228 31 T HA 0.418 4.768 4.350 0.000 0.000 0.278 31 T C -0.437 173.995 174.700 -0.446 0.000 1.014 31 T CA -0.458 61.509 62.100 -0.222 0.000 0.904 31 T CB -0.272 68.446 68.868 -0.250 0.000 1.110 31 T HN 0.153 nan 8.240 nan 0.000 0.541 32 Y N 1.018 121.247 120.300 -0.119 0.000 2.477 32 Y HA 0.671 5.221 4.550 -0.000 0.000 0.347 32 Y C 0.259 176.085 175.900 -0.123 0.000 0.981 32 Y CA -1.620 56.425 58.100 -0.092 0.000 1.033 32 Y CB 1.753 40.172 38.460 -0.068 0.000 1.245 32 Y HN 0.250 nan 8.280 nan 0.000 0.455 33 A N 3.747 126.606 122.820 0.065 0.000 2.454 33 A HA 0.480 4.800 4.320 0.000 0.000 0.260 33 A C -0.937 176.625 177.584 -0.036 0.000 1.106 33 A CA -0.172 51.871 52.037 0.010 0.000 0.780 33 A CB -0.080 18.957 19.000 0.062 0.000 1.044 33 A HN 0.779 nan 8.150 nan 0.000 0.498 34 L N 2.744 123.896 121.223 -0.118 0.000 2.341 34 L HA 0.668 5.008 4.340 0.000 0.000 0.278 34 L C -0.078 176.621 176.870 -0.286 0.000 1.005 34 L CA 0.043 54.741 54.840 -0.237 0.000 0.818 34 L CB 1.963 43.875 42.059 -0.245 0.000 1.259 34 L HN 0.692 nan 8.230 nan 0.000 0.418 35 S N 2.339 117.730 115.700 -0.515 0.000 2.599 35 S HA 0.603 5.073 4.470 0.000 0.000 0.287 35 S C -1.884 172.281 174.600 -0.725 0.000 1.105 35 S CA -0.409 57.492 58.200 -0.498 0.000 0.899 35 S CB 1.371 64.273 63.200 -0.496 0.000 1.100 35 S HN 0.530 nan 8.310 nan 0.000 0.482 36 W N 1.352 122.417 121.300 -0.392 0.000 2.532 36 W HA 0.675 5.336 4.660 0.001 0.000 0.321 36 W C -1.002 175.347 176.519 -0.284 0.000 1.037 36 W CA -0.506 56.668 57.345 -0.285 0.000 1.220 36 W CB 1.352 30.667 29.460 -0.242 0.000 1.361 36 W HN 0.272 nan 8.180 nan 0.000 0.468 37 V N 4.377 124.378 119.914 0.144 0.000 2.588 37 V HA 0.568 4.688 4.120 0.000 0.000 0.304 37 V C -0.194 176.074 176.094 0.290 0.000 1.042 37 V CA -1.219 61.213 62.300 0.220 0.000 0.877 37 V CB 1.778 33.818 31.823 0.362 0.000 0.996 37 V HN 0.571 nan 8.190 nan 0.000 0.425 38 R N 3.769 124.356 120.500 0.146 0.000 2.732 38 R HA 0.825 5.165 4.340 0.000 0.000 0.278 38 R C -0.925 175.393 176.300 0.031 0.000 0.976 38 R CA -0.719 55.341 56.100 -0.067 0.000 0.963 38 R CB 2.038 32.138 30.300 -0.332 0.000 1.150 38 R HN 0.672 nan 8.270 nan 0.000 0.478 39 Q N 2.166 121.923 119.800 -0.071 0.000 2.275 39 Q HA 0.494 4.834 4.340 0.000 0.000 0.258 39 Q C -1.713 174.253 176.000 -0.057 0.000 0.960 39 Q CA -0.637 55.181 55.803 0.025 0.000 0.801 39 Q CB 2.242 31.082 28.738 0.170 0.000 1.302 39 Q HN 0.878 nan 8.270 nan 0.000 0.433 40 A N 4.619 127.428 122.820 -0.018 0.000 2.302 40 A HA 0.669 4.989 4.320 0.000 0.000 0.285 40 A C -2.382 175.206 177.584 0.007 0.000 1.105 40 A CA -1.484 50.544 52.037 -0.016 0.000 0.816 40 A CB 0.104 19.111 19.000 0.011 0.000 1.067 40 A HN 0.597 nan 8.150 nan 0.000 0.489 41 P HA 0.106 nan 4.420 nan 0.000 0.257 41 P C 0.938 178.249 177.300 0.019 0.000 1.162 41 P CA 2.278 65.386 63.100 0.013 0.000 0.762 41 P CB 0.204 31.912 31.700 0.013 0.000 0.753 42 G N 2.455 111.267 108.800 0.021 0.000 2.225 42 G HA2 -0.284 3.676 3.960 0.000 0.000 0.267 42 G HA3 -0.284 3.676 3.960 0.000 0.000 0.267 42 G C 0.203 175.117 174.900 0.024 0.000 1.024 42 G CA -0.055 45.057 45.100 0.020 0.000 0.784 42 G HN 0.578 nan 8.290 nan 0.000 0.507 43 R N -1.186 119.332 120.500 0.030 0.000 2.922 43 R HA 0.677 5.017 4.340 0.000 0.000 0.256 43 R C 0.718 177.046 176.300 0.048 0.000 1.138 43 R CA -0.448 55.675 56.100 0.037 0.000 0.995 43 R CB 0.913 31.237 30.300 0.040 0.000 1.226 43 R HN 0.272 nan 8.270 nan 0.000 0.481 44 G N 0.389 109.224 108.800 0.058 0.000 2.547 44 G HA2 0.459 4.419 3.960 0.000 0.000 0.291 44 G HA3 0.459 4.419 3.960 0.000 0.000 0.291 44 G C -0.328 174.634 174.900 0.102 0.000 1.211 44 G CA -0.796 44.346 45.100 0.070 0.000 0.950 44 G HN 0.240 nan 8.290 nan 0.000 0.504 45 L N -0.147 121.148 121.223 0.121 0.000 2.417 45 L HA 0.358 4.698 4.340 0.000 0.000 0.268 45 L C 0.192 177.197 176.870 0.225 0.000 1.158 45 L CA 0.120 55.069 54.840 0.181 0.000 0.819 45 L CB 0.858 43.034 42.059 0.194 0.000 1.112 45 L HN 0.488 nan 8.230 nan 0.000 0.458 46 E N 1.662 122.024 120.200 0.271 0.000 2.265 46 E HA 0.121 4.471 4.350 0.000 0.000 0.262 46 E C -1.601 175.230 176.600 0.384 0.000 0.889 46 E CA -0.619 55.981 56.400 0.334 0.000 0.789 46 E CB 1.774 31.684 29.700 0.350 0.000 1.221 46 E HN 0.419 nan 8.360 nan 0.000 0.414 47 W N 5.650 127.112 121.300 0.269 0.000 2.253 47 W HA 0.137 4.796 4.660 -0.001 0.000 0.322 47 W C 0.256 176.930 176.519 0.257 0.000 1.342 47 W CA 0.179 57.673 57.345 0.247 0.000 1.218 47 W CB 0.553 30.165 29.460 0.252 0.000 1.205 47 W HN 0.671 nan 8.180 nan 0.000 0.551 48 M N 4.317 123.563 119.600 -0.591 0.000 2.738 48 M HA 0.356 4.836 4.480 0.000 0.000 0.256 48 M C 1.005 176.714 176.300 -0.985 0.000 1.253 48 M CA 1.140 56.038 55.300 -0.670 0.000 1.223 48 M CB 0.028 32.217 32.600 -0.685 0.000 1.263 48 M HN 0.557 nan 8.290 nan 0.000 0.521 49 G N -0.961 106.971 108.800 -1.447 0.000 2.322 49 G HA2 0.504 4.464 3.960 0.000 0.000 0.295 49 G HA3 0.504 4.464 3.960 0.000 0.000 0.295 49 G C -1.678 172.889 174.900 -0.554 0.000 1.369 49 G CA -0.256 44.162 45.100 -1.136 0.000 0.821 49 G HN 0.429 nan 8.290 nan 0.000 0.536 50 G N -2.239 106.448 108.800 -0.189 0.000 2.649 50 G HA2 0.785 4.745 3.960 0.000 0.000 0.290 50 G HA3 0.785 4.745 3.960 0.000 0.000 0.290 50 G C -1.875 172.987 174.900 -0.063 0.000 1.426 50 G CA 0.017 45.102 45.100 -0.025 0.000 0.794 50 G HN 1.772 nan 8.290 nan 0.000 0.483 51 V N 0.292 120.179 119.914 -0.046 0.000 2.777 51 V HA 0.597 4.717 4.120 0.000 0.000 0.306 51 V C -1.123 174.917 176.094 -0.090 0.000 1.112 51 V CA -0.821 61.441 62.300 -0.062 0.000 0.917 51 V CB 1.598 33.404 31.823 -0.028 0.000 1.018 51 V HN 0.660 nan 8.190 nan 0.000 0.426 52 I N 9.067 129.586 120.570 -0.085 0.000 2.291 52 I HA 0.351 4.521 4.170 0.000 0.000 0.290 52 I C -1.570 174.466 176.117 -0.136 0.000 1.050 52 I CA -1.821 59.407 61.300 -0.119 0.000 1.245 52 I CB 1.808 39.757 38.000 -0.085 0.000 1.405 52 I HN 0.484 nan 8.210 nan 0.000 0.478 53 P HA -0.182 nan 4.420 nan 0.000 0.215 53 P C 0.560 177.807 177.300 -0.089 0.000 1.157 53 P CA 0.779 63.762 63.100 -0.195 0.000 0.874 53 P CB 0.130 31.551 31.700 -0.465 0.000 0.790 54 L N 0.930 122.096 121.223 -0.095 0.000 2.654 54 L HA -0.041 4.299 4.340 0.000 0.000 0.271 54 L C 0.729 177.580 176.870 -0.033 0.000 1.169 54 L CA 0.735 55.547 54.840 -0.046 0.000 0.947 54 L CB -1.348 40.680 42.059 -0.053 0.000 1.232 54 L HN 0.048 nan 8.230 nan 0.000 0.486 55 L N 2.779 123.996 121.223 -0.009 0.000 5.081 55 L HA -0.305 4.035 4.340 0.000 0.000 0.423 55 L C 0.750 177.622 176.870 0.003 0.000 1.019 55 L CA 0.398 55.237 54.840 -0.001 0.000 1.223 55 L CB -2.714 39.341 42.059 -0.006 0.000 1.940 55 L HN 0.881 nan 8.230 nan 0.000 0.675 56 T N -0.045 114.507 114.554 -0.002 0.000 3.506 56 T HA -0.198 4.152 4.350 0.000 0.000 0.407 56 T C 0.275 174.975 174.700 -0.001 0.000 0.766 56 T CA 1.045 63.147 62.100 0.004 0.000 2.070 56 T CB -1.450 67.438 68.868 0.033 0.000 1.712 56 T HN 0.406 nan 8.240 nan 0.000 0.692 57 I N 2.590 123.149 120.570 -0.019 0.000 2.347 57 I HA 0.252 4.422 4.170 0.000 0.000 0.294 57 I C 1.385 177.481 176.117 -0.035 0.000 1.090 57 I CA -0.320 60.971 61.300 -0.016 0.000 1.314 57 I CB 0.607 38.596 38.000 -0.018 0.000 1.423 57 I HN 0.445 nan 8.210 nan 0.000 0.503 58 T N 2.025 116.552 114.554 -0.046 0.000 2.936 58 T HA 0.521 4.871 4.350 0.000 0.000 0.282 58 T C -0.292 174.319 174.700 -0.148 0.000 1.003 58 T CA -0.912 61.093 62.100 -0.157 0.000 1.005 58 T CB 1.956 70.671 68.868 -0.256 0.000 1.097 58 T HN 0.483 nan 8.240 nan 0.000 0.532 59 N N 0.195 118.731 118.700 -0.274 0.000 2.655 59 N HA 0.259 4.999 4.740 0.000 0.000 0.277 59 N C -2.282 173.197 175.510 -0.053 0.000 1.177 59 N CA -0.573 52.464 53.050 -0.022 0.000 0.882 59 N CB 0.606 39.203 38.487 0.184 0.000 1.481 59 N HN 0.731 nan 8.380 nan 0.000 0.547 60 Y N 1.232 121.656 120.300 0.206 0.000 2.387 60 Y HA 0.693 5.244 4.550 0.001 0.000 0.336 60 Y C 0.783 176.847 175.900 0.272 0.000 1.067 60 Y CA -1.143 57.034 58.100 0.128 0.000 1.114 60 Y CB 1.868 40.383 38.460 0.091 0.000 1.208 60 Y HN 0.584 nan 8.280 nan 0.000 0.458 61 A N 4.790 127.861 122.820 0.417 0.000 2.409 61 A HA 0.277 4.597 4.320 0.000 0.000 0.267 61 A C -1.853 175.954 177.584 0.371 0.000 1.127 61 A CA -1.347 51.012 52.037 0.538 0.000 0.795 61 A CB 0.144 19.517 19.000 0.621 0.000 1.061 61 A HN 0.633 nan 8.150 nan 0.000 0.502 62 P HA -0.222 nan 4.420 nan 0.000 0.217 62 P C 1.595 178.932 177.300 0.062 0.000 1.151 62 P CA 1.345 64.534 63.100 0.147 0.000 0.849 62 P CB 0.050 31.819 31.700 0.115 0.000 0.787 63 R N -1.292 119.210 120.500 0.004 0.000 2.211 63 R HA -0.128 4.212 4.340 0.000 0.000 0.240 63 R C 1.133 177.172 176.300 -0.434 0.000 1.144 63 R CA 1.448 57.402 56.100 -0.243 0.000 0.992 63 R CB -0.463 29.620 30.300 -0.361 0.000 0.869 63 R HN 0.213 nan 8.270 nan 0.000 0.462 64 F N -0.802 119.184 119.950 0.061 0.000 2.752 64 F HA 0.196 4.724 4.527 0.001 0.000 0.310 64 F C 0.480 176.261 175.800 -0.032 0.000 1.097 64 F CA -0.774 57.240 58.000 0.022 0.000 1.238 64 F CB 0.093 39.112 39.000 0.031 0.000 1.061 64 F HN -0.043 nan 8.300 nan 0.000 0.591 65 Q N 1.133 121.011 119.800 0.129 0.000 2.368 65 Q HA 0.285 4.625 4.340 0.000 0.000 0.331 65 Q C 1.209 177.170 176.000 -0.066 0.000 1.086 65 Q CA 1.629 57.416 55.803 -0.025 0.000 1.031 65 Q CB 0.382 29.133 28.738 0.021 0.000 1.125 65 Q HN 0.575 nan 8.270 nan 0.000 0.389 66 G N 3.936 112.641 108.800 -0.159 0.000 2.284 66 G HA2 -0.302 3.658 3.960 0.000 0.000 0.230 66 G HA3 -0.302 3.658 3.960 0.000 0.000 0.230 66 G C 0.816 175.662 174.900 -0.090 0.000 1.021 66 G CA 0.302 45.334 45.100 -0.113 0.000 0.619 66 G HN 0.617 nan 8.290 nan 0.000 0.510 67 R N 0.300 120.767 120.500 -0.054 0.000 2.397 67 R HA 0.515 4.855 4.340 0.000 0.000 0.241 67 R C 0.901 177.172 176.300 -0.050 0.000 0.914 67 R CA 0.744 56.829 56.100 -0.025 0.000 1.071 67 R CB 0.411 30.735 30.300 0.040 0.000 1.116 67 R HN 0.702 nan 8.270 nan 0.000 0.524 68 I N -3.690 116.820 120.570 -0.101 0.000 2.994 68 I HA 0.593 4.763 4.170 0.000 0.000 0.306 68 I C -1.242 174.773 176.117 -0.171 0.000 1.195 68 I CA -0.798 60.424 61.300 -0.131 0.000 1.001 68 I CB 2.927 40.863 38.000 -0.107 0.000 1.244 68 I HN -0.272 nan 8.210 nan 0.000 0.437 69 T N 4.922 119.427 114.554 -0.081 0.000 3.071 69 T HA 0.572 4.922 4.350 0.000 0.000 0.311 69 T C -0.618 174.133 174.700 0.086 0.000 1.042 69 T CA -0.259 61.859 62.100 0.030 0.000 1.028 69 T CB 1.369 70.219 68.868 -0.029 0.000 1.068 69 T HN 0.454 nan 8.240 nan 0.000 0.451 70 I N 3.531 124.246 120.570 0.242 0.000 2.441 70 I HA 0.623 4.793 4.170 0.000 0.000 0.295 70 I C 0.479 176.680 176.117 0.140 0.000 0.994 70 I CA -0.585 60.786 61.300 0.118 0.000 1.144 70 I CB 1.947 39.988 38.000 0.067 0.000 1.314 70 I HN 0.731 nan 8.210 nan 0.000 0.445 71 T N 2.096 116.755 114.554 0.175 0.000 2.841 71 T HA 0.884 5.234 4.350 0.000 0.000 0.296 71 T C -0.903 173.957 174.700 0.266 0.000 1.166 71 T CA -0.979 61.236 62.100 0.191 0.000 1.007 71 T CB 2.203 71.173 68.868 0.170 0.000 1.253 71 T HN 0.701 nan 8.240 nan 0.000 0.511 72 A N 0.861 123.829 122.820 0.247 0.000 2.427 72 A HA 0.687 5.007 4.320 0.000 0.000 0.298 72 A C -1.561 176.218 177.584 0.325 0.000 1.036 72 A CA -0.667 51.550 52.037 0.300 0.000 0.701 72 A CB 1.689 20.794 19.000 0.175 0.000 1.250 72 A HN 0.823 nan 8.150 nan 0.000 0.412 73 D N 1.719 122.332 120.400 0.354 0.000 2.460 73 D HA 0.316 4.956 4.640 0.000 0.000 0.232 73 D C 0.994 177.394 176.300 0.166 0.000 1.079 73 D CA -0.425 53.721 54.000 0.242 0.000 0.864 73 D CB 0.821 41.772 40.800 0.251 0.000 1.048 73 D HN 0.508 nan 8.370 nan 0.000 0.523 74 R N 1.401 122.041 120.500 0.232 0.000 2.148 74 R HA -0.038 4.302 4.340 0.000 0.000 0.223 74 R C 1.647 177.966 176.300 0.031 0.000 1.088 74 R CA 0.799 57.038 56.100 0.232 0.000 0.985 74 R CB -0.048 30.408 30.300 0.260 0.000 0.880 74 R HN 0.373 nan 8.270 nan 0.000 0.451 75 S N 0.091 115.806 115.700 0.026 0.000 2.555 75 S HA -0.056 4.414 4.470 0.000 0.000 0.230 75 S C 1.588 176.154 174.600 -0.056 0.000 0.978 75 S CA 1.181 59.377 58.200 -0.006 0.000 0.934 75 S CB -0.023 63.186 63.200 0.015 0.000 0.766 75 S HN 0.411 nan 8.310 nan 0.000 0.533 76 T N -3.166 111.320 114.554 -0.113 0.000 3.016 76 T HA 0.328 4.678 4.350 0.000 0.000 0.271 76 T C 0.516 174.999 174.700 -0.362 0.000 0.968 76 T CA 0.269 62.270 62.100 -0.164 0.000 0.891 76 T CB -0.182 68.640 68.868 -0.077 0.000 1.149 76 T HN 0.206 nan 8.240 nan 0.000 0.524 77 S N 1.057 116.334 115.700 -0.705 0.000 3.641 77 S HA -0.138 4.332 4.470 0.000 0.000 0.346 77 S C 0.109 174.094 174.600 -1.025 0.000 1.074 77 S CA 0.896 58.188 58.200 -1.513 0.000 1.026 77 S CB -2.269 60.440 63.200 -0.819 0.000 0.908 77 S HN 0.826 nan 8.310 nan 0.000 0.479 78 T N 1.527 115.713 114.554 -0.612 0.000 2.792 78 T HA 0.709 5.059 4.350 0.000 0.000 0.280 78 T C 0.108 174.662 174.700 -0.242 0.000 0.990 78 T CA 0.089 61.960 62.100 -0.382 0.000 0.960 78 T CB 1.810 70.433 68.868 -0.408 0.000 0.939 78 T HN 0.545 nan 8.240 nan 0.000 0.439 79 A N 3.236 125.982 122.820 -0.123 0.000 2.312 79 A HA 0.828 5.148 4.320 0.000 0.000 0.328 79 A C -1.360 176.191 177.584 -0.055 0.000 1.158 79 A CA -0.639 51.430 52.037 0.053 0.000 0.821 79 A CB 0.580 19.686 19.000 0.177 0.000 1.170 79 A HN 0.840 nan 8.150 nan 0.000 0.490 80 Y N 0.204 120.688 120.300 0.307 0.000 2.499 80 Y HA 0.579 5.130 4.550 0.001 0.000 0.347 80 Y C -0.437 175.413 175.900 -0.084 0.000 0.987 80 Y CA -0.836 57.350 58.100 0.143 0.000 1.044 80 Y CB 2.331 40.814 38.460 0.038 0.000 1.245 80 Y HN 0.610 nan 8.280 nan 0.000 0.461 81 L N 2.998 124.021 121.223 -0.334 0.000 2.372 81 L HA 0.488 4.828 4.340 0.000 0.000 0.273 81 L C -0.863 175.721 176.870 -0.478 0.000 0.989 81 L CA -0.548 53.830 54.840 -0.770 0.000 0.841 81 L CB 1.531 42.434 42.059 -1.928 0.000 1.225 81 L HN 0.708 nan 8.230 nan 0.000 0.414 82 E N 4.745 124.763 120.200 -0.304 0.000 2.146 82 E HA 0.484 4.834 4.350 0.000 0.000 0.282 82 E C -1.585 174.864 176.600 -0.251 0.000 0.989 82 E CA -0.777 55.480 56.400 -0.238 0.000 0.799 82 E CB 0.847 30.456 29.700 -0.152 0.000 1.088 82 E HN 0.628 nan 8.360 nan 0.000 0.397 83 L N 4.704 125.764 121.223 -0.271 0.000 2.280 83 L HA 0.379 4.719 4.340 0.000 0.000 0.287 83 L C -0.189 176.593 176.870 -0.147 0.000 1.023 83 L CA -0.853 53.853 54.840 -0.223 0.000 0.819 83 L CB 0.664 42.549 42.059 -0.289 0.000 1.212 83 L HN 0.489 nan 8.230 nan 0.000 0.420 84 N N -0.504 118.135 118.700 -0.102 0.000 2.459 84 N HA 0.600 5.340 4.740 0.000 0.000 0.288 84 N C -0.209 175.273 175.510 -0.046 0.000 1.186 84 N CA -0.752 52.253 53.050 -0.075 0.000 0.917 84 N CB 1.452 39.897 38.487 -0.071 0.000 1.219 84 N HN 0.385 nan 8.380 nan 0.000 0.525 85 S N -1.115 114.563 115.700 -0.037 0.000 3.791 85 S HA -0.138 4.332 4.470 0.000 0.000 0.393 85 S C -0.365 174.230 174.600 -0.008 0.000 0.936 85 S CA -0.037 58.150 58.200 -0.021 0.000 1.234 85 S CB -1.927 61.262 63.200 -0.018 0.000 0.891 85 S HN 0.523 nan 8.310 nan 0.000 0.519 86 L N 1.429 122.645 121.223 -0.012 0.000 2.417 86 L HA 0.474 4.814 4.340 0.000 0.000 0.268 86 L C 1.047 177.925 176.870 0.012 0.000 1.158 86 L CA 0.011 54.852 54.840 0.003 0.000 0.819 86 L CB 0.522 42.576 42.059 -0.009 0.000 1.112 86 L HN 0.380 nan 8.230 nan 0.000 0.458 87 R N 2.232 122.749 120.500 0.028 0.000 2.867 87 R HA 0.381 4.721 4.340 0.000 0.000 0.268 87 R C -2.173 174.149 176.300 0.037 0.000 1.014 87 R CA -1.888 54.228 56.100 0.027 0.000 0.946 87 R CB 0.389 30.704 30.300 0.026 0.000 1.208 87 R HN 0.199 nan 8.270 nan 0.000 0.477 88 P HA -0.213 nan 4.420 nan 0.000 0.218 88 P C 0.147 177.473 177.300 0.044 0.000 1.146 88 P CA 1.436 64.556 63.100 0.034 0.000 0.820 88 P CB 0.180 31.895 31.700 0.025 0.000 0.778 89 E N -1.100 119.128 120.200 0.047 0.000 2.418 89 E HA -0.111 4.239 4.350 0.000 0.000 0.197 89 E C 1.062 177.713 176.600 0.085 0.000 1.026 89 E CA 0.511 56.944 56.400 0.056 0.000 0.862 89 E CB -0.465 29.263 29.700 0.047 0.000 0.799 89 E HN 0.328 nan 8.360 nan 0.000 0.518 90 D N 1.015 121.477 120.400 0.103 0.000 2.347 90 D HA -0.026 4.614 4.640 0.000 0.000 0.213 90 D C 0.108 176.521 176.300 0.189 0.000 0.985 90 D CA 0.476 54.576 54.000 0.167 0.000 0.879 90 D CB 0.001 40.891 40.800 0.150 0.000 0.919 90 D HN -0.002 nan 8.370 nan 0.000 0.526 91 T N 1.553 116.177 114.554 0.117 0.000 2.800 91 T HA 0.330 4.680 4.350 0.000 0.000 0.283 91 T C 0.268 175.001 174.700 0.055 0.000 0.999 91 T CA 0.266 62.424 62.100 0.097 0.000 1.176 91 T CB 0.540 69.442 68.868 0.057 0.000 0.973 91 T HN 0.175 nan 8.240 nan 0.000 0.519 92 A N 3.206 126.049 122.820 0.038 0.000 2.522 92 A HA 0.597 4.917 4.320 0.000 0.000 0.291 92 A C -1.010 176.471 177.584 -0.172 0.000 1.039 92 A CA -0.838 51.107 52.037 -0.153 0.000 0.643 92 A CB 0.779 19.524 19.000 -0.424 0.000 1.310 92 A HN 0.576 nan 8.150 nan 0.000 0.436 93 V N 0.475 120.236 119.914 -0.254 0.000 2.567 93 V HA 0.497 4.617 4.120 0.000 0.000 0.289 93 V C -1.171 174.648 176.094 -0.459 0.000 1.049 93 V CA 0.020 62.157 62.300 -0.272 0.000 0.969 93 V CB 1.029 32.661 31.823 -0.318 0.000 0.995 93 V HN 0.682 nan 8.190 nan 0.000 0.471 94 Y N 3.676 123.859 120.300 -0.195 0.000 2.376 94 Y HA 0.523 5.072 4.550 -0.000 0.000 0.326 94 Y C -0.384 175.540 175.900 0.039 0.000 0.970 94 Y CA -0.596 57.497 58.100 -0.011 0.000 1.248 94 Y CB 0.995 39.478 38.460 0.037 0.000 1.117 94 Y HN 0.525 nan 8.280 nan 0.000 0.476 95 Y N 1.898 122.397 120.300 0.332 0.000 2.320 95 Y HA 0.451 5.001 4.550 -0.000 0.000 0.324 95 Y C 0.740 176.642 175.900 0.004 0.000 1.190 95 Y CA -1.021 57.229 58.100 0.249 0.000 1.215 95 Y CB 0.878 39.578 38.460 0.401 0.000 1.221 95 Y HN 0.633 nan 8.280 nan 0.000 0.486 96 c N 0.840 119.326 118.600 -0.189 0.000 2.366 96 c HA 0.996 5.567 4.570 0.000 0.000 0.345 96 c C -0.118 173.616 174.090 -0.594 0.000 1.209 96 c CA -0.800 55.015 56.329 -0.855 0.000 2.050 96 c CB 0.148 41.884 42.510 -1.290 0.000 2.359 96 c HN 0.994 nan 8.230 nan 0.000 0.527 97 A N 2.600 124.911 122.820 -0.849 0.000 2.520 97 A HA 0.878 5.198 4.320 0.000 0.000 0.298 97 A C -0.680 176.466 177.584 -0.731 0.000 1.051 97 A CA -0.620 50.819 52.037 -0.996 0.000 0.690 97 A CB 1.334 19.216 19.000 -1.864 0.000 1.281 97 A HN 1.162 nan 8.150 nan 0.000 0.402 98 R N 1.641 121.894 120.500 -0.412 0.000 2.637 98 R HA 0.546 4.886 4.340 0.000 0.000 0.291 98 R C -0.112 176.223 176.300 0.058 0.000 0.963 98 R CA -0.291 55.713 56.100 -0.160 0.000 0.901 98 R CB 1.030 31.267 30.300 -0.105 0.000 1.160 98 R HN 0.864 nan 8.270 nan 0.000 0.457 99 E N 2.315 122.605 120.200 0.151 0.000 2.404 99 E HA 0.289 4.639 4.350 0.000 0.000 0.261 99 E C -0.088 176.644 176.600 0.219 0.000 1.074 99 E CA -0.508 56.027 56.400 0.226 0.000 0.917 99 E CB 0.767 30.597 29.700 0.217 0.000 0.965 99 E HN 0.710 nan 8.360 nan 0.000 0.433 100 G N 0.974 109.864 108.800 0.149 0.000 2.563 100 G HA2 0.468 4.428 3.960 0.000 0.000 0.283 100 G HA3 0.468 4.428 3.960 0.000 0.000 0.283 100 G C -0.569 174.409 174.900 0.130 0.000 1.309 100 G CA -0.080 45.098 45.100 0.129 0.000 1.022 100 G HN 0.719 nan 8.290 nan 0.000 0.501 101 T N -3.110 111.506 114.554 0.104 0.000 2.909 101 T HA 0.552 4.902 4.350 0.000 0.000 0.299 101 T C -0.224 174.514 174.700 0.064 0.000 1.073 101 T CA -0.532 61.628 62.100 0.100 0.000 0.999 101 T CB 1.434 70.344 68.868 0.070 0.000 1.098 101 T HN 0.789 nan 8.240 nan 0.000 0.477 102 T N 0.014 114.605 114.554 0.061 0.000 2.739 102 T HA 0.658 5.008 4.350 0.000 0.000 0.298 102 T C 0.761 175.482 174.700 0.035 0.000 0.929 102 T CA 0.061 62.184 62.100 0.038 0.000 1.014 102 T CB -0.170 68.716 68.868 0.031 0.000 0.914 102 T HN 1.767 nan 8.240 nan 0.000 0.509 107 L N 2.220 123.442 121.223 -0.002 0.000 3.141 107 L HA 0.655 4.995 4.340 0.000 0.000 0.263 107 L C 1.214 178.161 176.870 0.127 0.000 1.312 107 L CA 0.203 55.081 54.840 0.064 0.000 1.012 107 L CB -0.133 41.969 42.059 0.073 0.000 1.408 107 L HN 0.727 nan 8.230 nan 0.000 0.559 108 G N -1.016 107.848 108.800 0.106 0.000 2.510 108 G HA2 0.308 4.268 3.960 0.000 0.000 0.280 108 G HA3 0.308 4.268 3.960 0.000 0.000 0.280 108 G C -0.118 174.883 174.900 0.168 0.000 1.386 108 G CA -0.571 44.594 45.100 0.108 0.000 1.047 108 G HN 0.319 nan 8.290 nan 0.000 0.527 109 K N 1.369 121.836 120.400 0.111 0.000 2.339 109 K HA 0.224 4.544 4.320 0.000 0.000 0.286 109 K C -2.094 174.584 176.600 0.131 0.000 1.050 109 K CA -1.433 54.913 56.287 0.097 0.000 0.956 109 K CB 0.903 33.431 32.500 0.047 0.000 0.990 109 K HN 0.138 nan 8.250 nan 0.000 0.475 110 P HA -0.018 nan 4.420 nan 0.000 0.271 110 P C 0.204 177.556 177.300 0.087 0.000 1.218 110 P CA 0.204 63.413 63.100 0.182 0.000 0.780 110 P CB 0.419 32.200 31.700 0.134 0.000 0.901 111 I N -2.013 118.604 120.570 0.079 0.000 4.082 111 I HA 0.344 4.514 4.170 0.000 0.000 0.337 111 I C 1.315 177.427 176.117 -0.008 0.000 1.352 111 I CA 0.296 61.610 61.300 0.023 0.000 1.097 111 I CB -0.177 37.828 38.000 0.009 0.000 1.048 111 I HN 0.520 nan 8.210 nan 0.000 0.393 112 G N 2.155 110.965 108.800 0.018 0.000 4.039 112 G HA2 -0.376 3.584 3.960 0.000 0.000 0.220 112 G HA3 -0.376 3.584 3.960 0.000 0.000 0.220 112 G C 0.732 175.569 174.900 -0.106 0.000 1.391 112 G CA 0.194 45.283 45.100 -0.018 0.000 0.920 112 G HN 0.973 nan 8.290 nan 0.000 0.599 113 A N 0.663 123.357 122.820 -0.210 0.000 2.492 113 A HA 0.511 4.831 4.320 0.000 0.000 0.236 113 A C -0.025 177.417 177.584 -0.237 0.000 1.078 113 A CA 0.675 52.461 52.037 -0.419 0.000 0.773 113 A CB -0.112 18.739 19.000 -0.247 0.000 1.023 113 A HN 0.959 nan 8.150 nan 0.000 0.504 114 F N 0.846 120.783 119.950 -0.021 0.000 2.335 114 F HA 0.500 5.027 4.527 -0.001 0.000 0.365 114 F C 1.116 176.907 175.800 -0.014 0.000 1.122 114 F CA -0.568 57.346 58.000 -0.144 0.000 1.151 114 F CB 0.323 39.032 39.000 -0.485 0.000 1.282 114 F HN 0.591 nan 8.300 nan 0.000 0.513 115 A N 2.368 125.205 122.820 0.028 0.000 2.081 115 A HA 0.062 4.382 4.320 0.000 0.000 0.214 115 A C 0.506 177.955 177.584 -0.226 0.000 1.158 115 A CA 0.478 52.423 52.037 -0.154 0.000 0.724 115 A CB -0.321 18.419 19.000 -0.433 0.000 0.826 115 A HN 0.647 nan 8.150 nan 0.000 0.463 116 H N -1.909 117.213 119.070 0.085 0.000 2.589 116 H HA 0.377 4.934 4.556 0.001 0.000 0.335 116 H C -1.662 173.638 175.328 -0.046 0.000 1.019 116 H CA -0.672 55.418 56.048 0.071 0.000 1.213 116 H CB 0.600 30.351 29.762 -0.019 0.000 1.472 116 H HN 0.424 nan 8.280 nan 0.000 0.508 117 W N 1.082 122.421 121.300 0.066 0.000 2.781 117 W HA 0.509 5.169 4.660 -0.001 0.000 0.345 117 W C 0.737 177.277 176.519 0.035 0.000 1.085 117 W CA -0.691 56.662 57.345 0.014 0.000 1.198 117 W CB 1.338 30.777 29.460 -0.034 0.000 1.423 117 W HN 0.678 nan 8.180 nan 0.000 0.532 118 G N -0.200 108.766 108.800 0.277 0.000 2.621 118 G HA2 0.420 4.380 3.960 0.000 0.000 0.271 118 G HA3 0.420 4.380 3.960 0.000 0.000 0.271 118 G C 0.524 175.619 174.900 0.325 0.000 1.236 118 G CA 0.249 45.480 45.100 0.220 0.000 0.958 118 G HN 0.622 nan 8.290 nan 0.000 0.512 119 Q N -1.551 118.385 119.800 0.226 0.000 2.331 119 Q HA 0.462 4.802 4.340 0.000 0.000 0.203 119 Q C 1.439 177.571 176.000 0.220 0.000 0.944 119 Q CA 1.543 57.474 55.803 0.214 0.000 0.892 119 Q CB -0.462 28.349 28.738 0.121 0.000 0.983 119 Q HN 2.662 nan 8.270 nan 0.000 0.482 120 G N -1.704 107.180 108.800 0.141 0.000 2.629 120 G HA2 0.149 4.109 3.960 0.000 0.000 0.686 120 G HA3 0.149 4.109 3.960 0.000 0.000 0.686 120 G C -0.353 174.520 174.900 -0.045 0.000 1.232 120 G CA -0.284 44.726 45.100 -0.149 0.000 0.803 120 G HN 0.755 nan 8.290 nan 0.000 0.638 121 T N 1.443 115.979 114.554 -0.030 0.000 2.890 121 T HA 0.500 4.850 4.350 0.000 0.000 0.295 121 T C -0.159 174.580 174.700 0.065 0.000 0.993 121 T CA -0.431 61.696 62.100 0.046 0.000 0.979 121 T CB 1.476 70.406 68.868 0.102 0.000 0.967 121 T HN 1.111 nan 8.240 nan 0.000 0.441 122 L N 5.446 126.691 121.223 0.037 0.000 2.319 122 L HA 0.613 4.953 4.340 0.000 0.000 0.280 122 L C -0.781 176.142 176.870 0.089 0.000 1.099 122 L CA 0.004 54.877 54.840 0.055 0.000 0.828 122 L CB 0.606 42.677 42.059 0.020 0.000 1.150 122 L HN 0.421 nan 8.230 nan 0.000 0.442 123 V N 4.576 124.584 119.914 0.156 0.000 2.378 123 V HA 0.441 4.561 4.120 0.000 0.000 0.288 123 V C 0.039 176.195 176.094 0.104 0.000 1.016 123 V CA -0.501 61.865 62.300 0.109 0.000 0.840 123 V CB 1.437 33.309 31.823 0.082 0.000 0.994 123 V HN 0.863 nan 8.190 nan 0.000 0.431 124 T N 4.620 119.207 114.554 0.055 0.000 2.771 124 T HA 0.527 4.877 4.350 0.000 0.000 0.281 124 T C -0.203 174.518 174.700 0.034 0.000 0.982 124 T CA -0.364 61.764 62.100 0.045 0.000 0.978 124 T CB 1.556 70.442 68.868 0.030 0.000 0.930 124 T HN 0.336 nan 8.240 nan 0.000 0.447 125 V N 3.216 123.152 119.914 0.038 0.000 2.328 125 V HA 0.679 4.799 4.120 0.000 0.000 0.278 125 V C 0.137 176.244 176.094 0.021 0.000 1.021 125 V CA -0.418 61.898 62.300 0.026 0.000 0.838 125 V CB 1.191 33.034 31.823 0.032 0.000 0.999 125 V HN 0.907 nan 8.190 nan 0.000 0.447 126 S N 2.687 118.395 115.700 0.013 0.000 2.556 126 S HA 0.693 5.163 4.470 0.000 0.000 0.271 126 S C 0.894 175.498 174.600 0.007 0.000 1.135 126 S CA 0.310 58.517 58.200 0.011 0.000 0.858 126 S CB 2.093 65.300 63.200 0.011 0.000 1.114 126 S HN 0.905 nan 8.310 nan 0.000 0.468 127 S N 1.095 116.799 115.700 0.006 0.000 2.503 127 S HA 0.626 5.096 4.470 0.000 0.000 0.217 127 S C 0.614 175.216 174.600 0.003 0.000 0.999 127 S CA 1.191 59.394 58.200 0.004 0.000 0.914 127 S CB -0.505 62.697 63.200 0.004 0.000 0.782 127 S HN 1.304 nan 8.310 nan 0.000 0.520 128 L N 0.000 121.225 121.223 0.004 0.000 2.949 128 L HA 0.000 4.340 4.340 0.000 0.000 0.249 128 L CA 0.000 54.842 54.840 0.003 0.000 0.813 128 L CB 0.000 42.061 42.059 0.003 0.000 0.961 128 L HN 0.000 nan 8.230 nan 0.000 0.502