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 3oar_1_I DATA FIRST_RESID 3 DATA SEQUENCE NQYYGTGRRK SSAARVFIKP GNGKIVINQR SLEQYFGRET ARMVVRQPLE DATA SEQUENCE LVDMVEKLDL YITVKGGGIS GQAGAIRHGI TRALMEYDES LRSELRKAGF DATA SEQUENCE VTRDARQVER KKVGLRKARR RPQFSKR 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.644 175.510 0.223 0.000 1.280 3 N CA 0.000 53.110 53.050 0.101 0.000 0.885 3 N CB 0.000 38.520 38.487 0.055 0.000 1.341 4 Q N 2.393 122.305 119.800 0.186 0.000 2.392 4 Q HA 0.120 4.460 4.340 -0.000 0.000 0.262 4 Q C -0.726 175.583 176.000 0.516 0.000 1.003 4 Q CA 0.142 56.129 55.803 0.308 0.000 0.888 4 Q CB 0.883 29.720 28.738 0.166 0.000 1.260 4 Q HN 0.459 nan 8.270 nan 0.000 0.435 5 Y N 0.486 120.900 120.300 0.189 0.000 2.307 5 Y HA 0.328 4.878 4.550 0.000 0.000 0.324 5 Y C -0.535 175.495 175.900 0.216 0.000 1.238 5 Y CA -1.033 57.172 58.100 0.173 0.000 1.280 5 Y CB 0.925 39.457 38.460 0.120 0.000 1.248 5 Y HN 0.627 nan 8.280 nan 0.000 0.508 6 Y N 0.454 120.831 120.300 0.127 0.000 2.462 6 Y HA 0.686 5.236 4.550 -0.000 0.000 0.346 6 Y C -0.437 175.402 175.900 -0.101 0.000 0.976 6 Y CA -0.784 57.253 58.100 -0.105 0.000 1.044 6 Y CB 2.054 40.448 38.460 -0.110 0.000 1.230 6 Y HN 0.666 nan 8.280 nan 0.000 0.455 7 G N 2.037 110.219 108.800 -1.029 0.000 2.667 7 G HA2 0.458 4.418 3.960 -0.000 0.000 0.298 7 G HA3 0.458 4.418 3.960 -0.000 0.000 0.298 7 G C -1.650 172.567 174.900 -1.138 0.000 1.377 7 G CA -0.913 43.678 45.100 -0.848 0.000 0.964 7 G HN 0.497 nan 8.290 nan 0.000 0.493 8 T N 1.089 115.236 114.554 -0.678 0.000 2.762 8 T HA 0.560 4.910 4.350 -0.000 0.000 0.303 8 T C 0.671 175.278 174.700 -0.155 0.000 0.977 8 T CA -0.080 61.797 62.100 -0.372 0.000 0.961 8 T CB 1.182 69.976 68.868 -0.124 0.000 0.944 8 T HN 0.762 nan 8.240 nan 0.000 0.481 9 G N 2.856 111.604 108.800 -0.087 0.000 2.372 9 G HA2 0.651 4.611 3.960 -0.000 0.000 0.283 9 G HA3 0.651 4.611 3.960 -0.000 0.000 0.283 9 G C -0.466 174.519 174.900 0.142 0.000 1.177 9 G CA -0.556 44.583 45.100 0.065 0.000 0.842 9 G HN 0.614 nan 8.290 nan 0.000 0.503 10 R N 0.378 121.012 120.500 0.223 0.000 2.594 10 R HA 0.651 4.991 4.340 -0.000 0.000 0.265 10 R C -1.191 175.058 176.300 -0.085 0.000 1.070 10 R CA -0.934 55.198 56.100 0.054 0.000 0.909 10 R CB 1.862 32.190 30.300 0.047 0.000 1.243 10 R HN 0.752 nan 8.270 nan 0.000 0.455 11 R N 2.662 123.124 120.500 -0.063 0.000 4.887 11 R HA 0.134 4.474 4.340 -0.000 0.000 0.269 11 R C -1.931 174.341 176.300 -0.047 0.000 0.993 11 R CA -0.389 55.658 56.100 -0.089 0.000 1.421 11 R CB 0.168 30.405 30.300 -0.105 0.000 1.236 11 R HN 0.638 nan 8.270 nan 0.000 0.603 12 K N 4.083 124.457 120.400 -0.043 0.000 3.585 12 K HA -0.187 4.133 4.320 -0.000 0.000 0.275 12 K C -0.637 175.956 176.600 -0.012 0.000 1.026 12 K CA 1.198 57.469 56.287 -0.026 0.000 0.800 12 K CB -1.391 31.093 32.500 -0.028 0.000 1.401 12 K HN 1.482 nan 8.250 nan 0.000 0.453 13 S N -0.320 115.376 115.700 -0.007 0.000 3.631 13 S HA -0.188 4.282 4.470 -0.000 0.000 0.366 13 S C -0.537 174.073 174.600 0.016 0.000 0.993 13 S CA 1.138 59.342 58.200 0.006 0.000 1.167 13 S CB -0.719 62.486 63.200 0.008 0.000 0.909 13 S HN 0.563 nan 8.310 nan 0.000 0.478 14 S N 0.871 116.581 115.700 0.016 0.000 2.536 14 S HA 0.868 5.338 4.470 -0.000 0.000 0.298 14 S C -0.048 174.580 174.600 0.047 0.000 1.083 14 S CA -0.115 58.104 58.200 0.032 0.000 0.995 14 S CB 1.994 65.208 63.200 0.023 0.000 1.058 14 S HN 0.974 nan 8.310 nan 0.000 0.488 15 A N 1.295 124.155 122.820 0.066 0.000 2.337 15 A HA 0.932 5.252 4.320 -0.000 0.000 0.331 15 A C -0.624 177.018 177.584 0.096 0.000 1.137 15 A CA -0.838 51.248 52.037 0.082 0.000 0.807 15 A CB 1.169 20.223 19.000 0.090 0.000 1.250 15 A HN 1.212 nan 8.150 nan 0.000 0.468 16 A N 1.966 124.846 122.820 0.099 0.000 2.547 16 A HA 0.572 4.892 4.320 -0.000 0.000 0.279 16 A C -0.497 177.151 177.584 0.106 0.000 1.088 16 A CA -0.562 51.533 52.037 0.097 0.000 0.796 16 A CB 0.682 19.717 19.000 0.058 0.000 1.308 16 A HN 0.737 nan 8.150 nan 0.000 0.415 17 R N 1.672 122.285 120.500 0.188 0.000 2.220 17 R HA 0.419 4.759 4.340 -0.000 0.000 0.340 17 R C -0.891 175.451 176.300 0.071 0.000 1.076 17 R CA -0.146 56.108 56.100 0.257 0.000 0.920 17 R CB 1.037 31.541 30.300 0.340 0.000 1.062 17 R HN 0.408 nan 8.270 nan 0.000 0.469 18 V N 5.789 125.603 119.914 -0.167 0.000 2.334 18 V HA 0.367 4.487 4.120 -0.000 0.000 0.281 18 V C -0.575 175.349 176.094 -0.284 0.000 1.016 18 V CA -0.596 61.618 62.300 -0.143 0.000 0.832 18 V CB 0.708 32.446 31.823 -0.142 0.000 0.999 18 V HN 0.496 nan 8.190 nan 0.000 0.439 19 F N 5.423 125.519 119.950 0.244 0.000 2.482 19 F HA 0.750 5.277 4.527 -0.000 0.000 0.331 19 F C -0.208 175.670 175.800 0.131 0.000 1.115 19 F CA -0.825 57.259 58.000 0.140 0.000 0.955 19 F CB 1.832 40.746 39.000 -0.143 0.000 1.136 19 F HN 0.247 nan 8.300 nan 0.000 0.452 20 I N 3.262 123.980 120.570 0.247 0.000 2.619 20 I HA 0.476 4.646 4.170 -0.000 0.000 0.292 20 I C -1.137 174.980 176.117 0.000 0.000 1.100 20 I CA -0.857 60.508 61.300 0.108 0.000 1.043 20 I CB 1.987 40.002 38.000 0.026 0.000 1.239 20 I HN 0.532 nan 8.210 nan 0.000 0.420 21 K N 6.757 127.155 120.400 -0.003 0.000 2.512 21 K HA 0.567 4.887 4.320 -0.000 0.000 0.263 21 K C -2.756 173.824 176.600 -0.033 0.000 0.966 21 K CA -1.700 54.565 56.287 -0.036 0.000 0.851 21 K CB 2.063 34.586 32.500 0.038 0.000 1.395 21 K HN 0.223 nan 8.250 nan 0.000 0.440 22 P HA 0.134 nan 4.420 nan 0.000 0.276 22 P C -0.414 176.888 177.300 0.004 0.000 1.264 22 P CA 0.323 63.413 63.100 -0.018 0.000 0.769 22 P CB 1.014 32.719 31.700 0.008 0.000 0.840 23 G N 3.553 112.353 108.800 0.001 0.000 2.441 23 G HA2 0.080 4.040 3.960 -0.000 0.000 0.225 23 G HA3 0.080 4.040 3.960 -0.000 0.000 0.225 23 G C -1.147 173.759 174.900 0.009 0.000 1.200 23 G CA -0.722 44.384 45.100 0.011 0.000 0.947 23 G HN 0.629 nan 8.290 nan 0.000 0.484 24 N N 0.859 119.568 118.700 0.015 0.000 2.468 24 N HA 0.376 5.116 4.740 -0.000 0.000 0.265 24 N C 0.597 176.115 175.510 0.015 0.000 1.199 24 N CA 0.393 53.450 53.050 0.012 0.000 0.928 24 N CB 1.299 39.794 38.487 0.013 0.000 1.059 24 N HN 0.996 nan 8.380 nan 0.000 0.467 25 G N 2.416 111.221 108.800 0.009 0.000 3.717 25 G HA2 0.119 4.079 3.960 -0.000 0.000 0.258 25 G HA3 0.119 4.079 3.960 -0.000 0.000 0.258 25 G C -0.031 174.876 174.900 0.012 0.000 1.088 25 G CA -0.712 44.394 45.100 0.009 0.000 1.737 25 G HN 0.743 nan 8.290 nan 0.000 0.648 26 K N 0.552 120.961 120.400 0.016 0.000 2.203 26 K HA 0.548 4.868 4.320 -0.000 0.000 0.251 26 K C -0.587 176.024 176.600 0.017 0.000 0.944 26 K CA -1.200 55.096 56.287 0.014 0.000 0.829 26 K CB 2.193 34.698 32.500 0.008 0.000 1.125 26 K HN -0.150 nan 8.250 nan 0.000 0.430 27 I N 2.623 123.206 120.570 0.022 0.000 2.556 27 I HA 0.006 4.176 4.170 -0.000 0.000 0.284 27 I C -0.181 175.936 176.117 -0.001 0.000 1.114 27 I CA -0.256 61.062 61.300 0.029 0.000 1.418 27 I CB 1.178 39.212 38.000 0.057 0.000 1.394 27 I HN 0.435 nan 8.210 nan 0.000 0.552 28 V N 8.691 128.589 119.914 -0.027 0.000 2.383 28 V HA 0.299 4.419 4.120 -0.000 0.000 0.261 28 V C 0.105 176.127 176.094 -0.119 0.000 0.987 28 V CA -0.430 61.803 62.300 -0.112 0.000 0.853 28 V CB 1.279 32.971 31.823 -0.218 0.000 1.095 28 V HN 0.537 nan 8.190 nan 0.000 0.461 29 I N 3.397 123.954 120.570 -0.022 0.000 2.291 29 I HA 0.417 4.587 4.170 -0.000 0.000 0.290 29 I C 0.179 176.289 176.117 -0.012 0.000 1.050 29 I CA 0.103 61.431 61.300 0.048 0.000 1.245 29 I CB 0.158 38.270 38.000 0.187 0.000 1.405 29 I HN 0.667 nan 8.210 nan 0.000 0.478 30 N N 6.508 125.192 118.700 -0.027 0.000 2.681 30 N HA -0.279 4.461 4.740 -0.000 0.000 0.259 30 N C 0.728 176.150 175.510 -0.147 0.000 1.066 30 N CA 1.399 54.414 53.050 -0.059 0.000 0.717 30 N CB -0.866 37.603 38.487 -0.029 0.000 0.885 30 N HN 1.028 nan 8.380 nan 0.000 0.547 31 Q N -3.088 116.613 119.800 -0.165 0.000 2.264 31 Q HA -0.339 4.001 4.340 -0.000 0.000 0.207 31 Q C -0.777 175.111 176.000 -0.187 0.000 0.702 31 Q CA 1.792 57.494 55.803 -0.169 0.000 1.411 31 Q CB -0.568 28.090 28.738 -0.133 0.000 1.717 31 Q HN 0.547 nan 8.270 nan 0.000 0.683 32 R N 1.315 121.682 120.500 -0.221 0.000 2.598 32 R HA 0.594 4.934 4.340 -0.000 0.000 0.279 32 R C 0.396 176.623 176.300 -0.123 0.000 0.984 32 R CA 0.071 56.015 56.100 -0.259 0.000 0.999 32 R CB 1.633 31.586 30.300 -0.580 0.000 1.114 32 R HN 0.428 nan 8.270 nan 0.000 0.493 33 S N 0.703 116.355 115.700 -0.081 0.000 2.652 33 S HA 0.099 4.569 4.470 -0.000 0.000 0.267 33 S C 1.334 175.966 174.600 0.054 0.000 1.201 33 S CA -0.678 57.513 58.200 -0.015 0.000 0.996 33 S CB 0.496 63.686 63.200 -0.016 0.000 1.054 33 S HN 0.523 nan 8.310 nan 0.000 0.561 34 L N 1.166 122.425 121.223 0.060 0.000 1.944 34 L HA -0.094 4.246 4.340 -0.000 0.000 0.218 34 L C 2.102 179.048 176.870 0.126 0.000 1.075 34 L CA 2.155 57.050 54.840 0.093 0.000 0.767 34 L CB -1.351 40.745 42.059 0.061 0.000 0.890 34 L HN 0.893 nan 8.230 nan 0.000 0.434 35 E N -1.339 118.917 120.200 0.093 0.000 2.479 35 E HA -0.064 4.286 4.350 -0.000 0.000 0.193 35 E C 1.891 178.558 176.600 0.112 0.000 1.049 35 E CA -0.164 56.295 56.400 0.098 0.000 0.870 35 E CB 0.032 29.769 29.700 0.062 0.000 0.944 35 E HN 0.479 nan 8.360 nan 0.000 0.492 36 Q N -0.152 119.715 119.800 0.112 0.000 2.133 36 Q HA -0.210 4.130 4.340 -0.000 0.000 0.208 36 Q C 1.351 177.447 176.000 0.160 0.000 0.991 36 Q CA 1.892 57.735 55.803 0.067 0.000 0.867 36 Q CB 0.079 28.782 28.738 -0.059 0.000 0.911 36 Q HN 0.724 nan 8.270 nan 0.000 0.417 37 Y N -7.338 112.896 120.300 -0.110 0.000 2.673 37 Y HA 0.302 4.852 4.550 -0.000 0.000 0.289 37 Y C 1.013 176.985 175.900 0.120 0.000 0.975 37 Y CA -0.397 57.648 58.100 -0.091 0.000 1.163 37 Y CB -0.138 38.175 38.460 -0.244 0.000 1.425 37 Y HN -0.106 nan 8.280 nan 0.000 0.588 38 F N 2.289 122.159 119.950 -0.134 0.000 2.682 38 F HA 0.457 4.984 4.527 -0.000 0.000 0.308 38 F C 1.433 177.181 175.800 -0.086 0.000 1.093 38 F CA -0.514 57.332 58.000 -0.258 0.000 1.244 38 F CB 1.245 40.015 39.000 -0.383 0.000 1.052 38 F HN 0.193 nan 8.300 nan 0.000 0.573 39 G N 1.327 110.223 108.800 0.160 0.000 2.508 39 G HA2 0.346 4.306 3.960 -0.000 0.000 0.301 39 G HA3 0.346 4.306 3.960 -0.000 0.000 0.301 39 G C -0.258 174.680 174.900 0.062 0.000 0.965 39 G CA -0.022 45.135 45.100 0.095 0.000 1.339 39 G HN 0.404 nan 8.290 nan 0.000 0.455 40 R N 1.385 121.907 120.500 0.037 0.000 1.955 40 R HA -0.138 4.202 4.340 -0.000 0.000 0.380 40 R C -0.085 176.223 176.300 0.014 0.000 1.164 40 R CA 0.487 56.598 56.100 0.018 0.000 0.888 40 R CB -0.909 29.403 30.300 0.020 0.000 2.758 40 R HN 0.671 nan 8.270 nan 0.000 0.488 41 E N -0.392 119.803 120.200 -0.010 0.000 3.658 41 E HA 0.296 4.646 4.350 -0.000 0.000 0.302 41 E C 0.986 177.574 176.600 -0.021 0.000 0.845 41 E CA 0.453 56.843 56.400 -0.016 0.000 1.239 41 E CB 0.243 29.917 29.700 -0.044 0.000 2.708 41 E HN 0.438 nan 8.360 nan 0.000 0.533 42 T N -0.138 114.394 114.554 -0.036 0.000 3.069 42 T HA 0.697 5.047 4.350 -0.000 0.000 0.252 42 T C -0.028 174.651 174.700 -0.035 0.000 1.053 42 T CA 0.390 62.472 62.100 -0.030 0.000 0.964 42 T CB 0.564 69.413 68.868 -0.033 0.000 1.005 42 T HN 0.322 nan 8.240 nan 0.000 0.532 43 A N 0.472 123.263 122.820 -0.048 0.000 2.515 43 A HA 0.838 5.158 4.320 -0.000 0.000 0.292 43 A C -0.061 177.485 177.584 -0.063 0.000 1.065 43 A CA -0.701 51.307 52.037 -0.048 0.000 0.641 43 A CB 0.919 19.887 19.000 -0.053 0.000 1.306 43 A HN 0.017 nan 8.150 nan 0.000 0.441 44 R N -1.033 119.435 120.500 -0.053 0.000 2.110 44 R HA 0.058 4.398 4.340 -0.000 0.000 0.136 44 R C 0.643 176.918 176.300 -0.043 0.000 0.787 44 R CA 0.487 56.553 56.100 -0.056 0.000 1.827 44 R CB -0.259 30.027 30.300 -0.024 0.000 1.418 44 R HN 0.647 nan 8.270 nan 0.000 0.467 45 M N 1.424 121.007 119.600 -0.029 0.000 2.346 45 M HA -0.122 4.358 4.480 -0.000 0.000 0.263 45 M C 1.965 178.243 176.300 -0.038 0.000 1.064 45 M CA 1.550 56.839 55.300 -0.019 0.000 1.083 45 M CB -0.188 32.413 32.600 0.001 0.000 1.399 45 M HN 0.208 nan 8.290 nan 0.000 0.435 46 V N -2.516 117.364 119.914 -0.057 0.000 2.370 46 V HA -0.209 3.911 4.120 -0.000 0.000 0.252 46 V C 1.900 177.912 176.094 -0.137 0.000 1.068 46 V CA 2.038 64.283 62.300 -0.091 0.000 1.061 46 V CB -2.004 29.757 31.823 -0.103 0.000 0.656 46 V HN 0.442 nan 8.190 nan 0.000 0.455 47 V N -2.759 117.093 119.914 -0.103 0.000 3.354 47 V HA 0.257 4.377 4.120 -0.000 0.000 0.258 47 V C 2.515 178.565 176.094 -0.073 0.000 1.159 47 V CA 0.641 62.886 62.300 -0.091 0.000 1.125 47 V CB -0.550 31.248 31.823 -0.043 0.000 0.774 47 V HN 0.380 nan 8.190 nan 0.000 0.464 48 R N 0.798 121.266 120.500 -0.054 0.000 2.128 48 R HA 0.167 4.507 4.340 -0.000 0.000 0.211 48 R C 2.154 178.437 176.300 -0.029 0.000 1.067 48 R CA 0.980 57.062 56.100 -0.031 0.000 1.010 48 R CB -0.689 29.605 30.300 -0.012 0.000 0.922 48 R HN 0.605 nan 8.270 nan 0.000 0.457 49 Q N 0.689 120.471 119.800 -0.031 0.000 2.124 49 Q HA -0.088 4.252 4.340 -0.000 0.000 0.202 49 Q C -0.910 175.086 176.000 -0.006 0.000 0.977 49 Q CA 1.266 57.084 55.803 0.025 0.000 0.850 49 Q CB -1.028 27.774 28.738 0.106 0.000 0.901 49 Q HN 0.171 nan 8.270 nan 0.000 0.429 50 P HA -0.219 nan 4.420 nan 0.000 0.216 50 P C 0.633 177.909 177.300 -0.040 0.000 1.151 50 P CA 1.447 64.396 63.100 -0.252 0.000 0.953 50 P CB 0.020 31.587 31.700 -0.222 0.000 0.789 51 L N -1.026 120.180 121.223 -0.028 0.000 2.653 51 L HA 0.070 4.410 4.340 -0.000 0.000 0.231 51 L C 1.374 178.252 176.870 0.013 0.000 1.153 51 L CA 0.797 55.633 54.840 -0.007 0.000 0.933 51 L CB -1.077 40.964 42.059 -0.031 0.000 1.175 51 L HN -0.098 nan 8.230 nan 0.000 0.473 52 E N 0.038 120.262 120.200 0.040 0.000 2.520 52 E HA -0.057 4.293 4.350 -0.000 0.000 0.201 52 E C 1.411 178.035 176.600 0.040 0.000 1.122 52 E CA 0.261 56.685 56.400 0.040 0.000 0.896 52 E CB 0.155 29.889 29.700 0.057 0.000 0.891 52 E HN 0.271 nan 8.360 nan 0.000 0.533 53 L N 0.171 121.419 121.223 0.040 0.000 2.728 53 L HA 0.068 4.408 4.340 -0.000 0.000 0.238 53 L C 0.928 177.800 176.870 0.003 0.000 1.143 53 L CA 0.397 55.254 54.840 0.027 0.000 0.937 53 L CB 0.379 42.464 42.059 0.043 0.000 1.225 53 L HN -0.040 nan 8.230 nan 0.000 0.507 54 V N -4.951 114.958 119.914 -0.009 0.000 4.172 54 V HA 0.316 4.436 4.120 -0.000 0.000 0.403 54 V C -0.261 175.813 176.094 -0.033 0.000 1.715 54 V CA -0.828 61.454 62.300 -0.030 0.000 1.685 54 V CB 0.035 31.824 31.823 -0.057 0.000 1.046 54 V HN 0.153 nan 8.190 nan 0.000 0.469 55 D N 2.043 122.431 120.400 -0.019 0.000 5.864 55 D HA -0.136 4.504 4.640 -0.000 0.000 0.244 55 D C -0.035 176.249 176.300 -0.026 0.000 1.511 55 D CA 1.541 55.531 54.000 -0.017 0.000 1.451 55 D CB -0.150 40.640 40.800 -0.016 0.000 0.732 55 D HN 0.806 nan 8.370 nan 0.000 0.394 56 M N -0.424 119.164 119.600 -0.021 0.000 2.517 56 M HA 0.649 5.129 4.480 -0.000 0.000 0.248 56 M C 1.302 177.593 176.300 -0.015 0.000 0.923 56 M CA -0.790 54.495 55.300 -0.024 0.000 1.314 56 M CB 0.367 32.953 32.600 -0.024 0.000 1.392 56 M HN 0.224 nan 8.290 nan 0.000 0.711 57 V N 0.594 120.502 119.914 -0.010 0.000 4.654 57 V HA -0.315 3.805 4.120 -0.000 0.000 0.261 57 V C 0.328 176.420 176.094 -0.004 0.000 0.471 57 V CA 1.994 64.292 62.300 -0.003 0.000 0.802 57 V CB -3.183 28.640 31.823 0.000 0.000 0.768 57 V HN 1.163 nan 8.190 nan 0.000 1.286 58 E N -1.407 118.788 120.200 -0.009 0.000 2.063 58 E HA -0.013 4.337 4.350 -0.000 0.000 0.261 58 E C 1.578 178.169 176.600 -0.014 0.000 1.078 58 E CA -0.077 56.318 56.400 -0.008 0.000 1.828 58 E CB -0.425 29.270 29.700 -0.008 0.000 3.457 58 E HN 0.255 nan 8.360 nan 0.000 1.008 59 K N 1.612 121.997 120.400 -0.025 0.000 2.074 59 K HA -0.105 4.215 4.320 -0.000 0.000 0.209 59 K C 0.266 176.841 176.600 -0.041 0.000 1.048 59 K CA 1.999 58.263 56.287 -0.038 0.000 0.926 59 K CB -0.197 32.267 32.500 -0.059 0.000 0.713 59 K HN 0.253 nan 8.250 nan 0.000 0.444 60 L N -0.872 120.329 121.223 -0.038 0.000 2.479 60 L HA 0.388 4.728 4.340 -0.000 0.000 0.255 60 L C -0.651 176.215 176.870 -0.006 0.000 1.026 60 L CA -1.454 53.365 54.840 -0.033 0.000 0.842 60 L CB 0.671 42.688 42.059 -0.070 0.000 1.444 60 L HN 0.069 nan 8.230 nan 0.000 0.409 61 D N 0.810 121.218 120.400 0.015 0.000 2.314 61 D HA 0.220 4.860 4.640 -0.000 0.000 0.252 61 D C -0.676 175.660 176.300 0.060 0.000 1.295 61 D CA 0.039 54.067 54.000 0.046 0.000 0.995 61 D CB 0.650 41.499 40.800 0.082 0.000 1.125 61 D HN 0.412 nan 8.370 nan 0.000 0.537 62 L N 0.676 121.951 121.223 0.086 0.000 2.489 62 L HA 0.143 4.483 4.340 -0.000 0.000 0.257 62 L C -1.328 175.629 176.870 0.144 0.000 1.215 62 L CA -0.606 54.293 54.840 0.098 0.000 0.915 62 L CB -0.134 41.958 42.059 0.056 0.000 1.146 62 L HN 0.459 nan 8.230 nan 0.000 0.494 63 Y N 3.340 123.705 120.300 0.109 0.000 2.594 63 Y HA 0.584 5.134 4.550 -0.000 0.000 0.342 63 Y C -0.424 175.598 175.900 0.204 0.000 1.010 63 Y CA -0.641 57.556 58.100 0.161 0.000 1.270 63 Y CB 0.671 39.257 38.460 0.210 0.000 1.125 63 Y HN 0.395 nan 8.280 nan 0.000 0.513 64 I N 3.988 124.711 120.570 0.256 0.000 2.569 64 I HA 0.482 4.652 4.170 -0.000 0.000 0.296 64 I C -0.243 176.015 176.117 0.235 0.000 1.028 64 I CA -0.264 61.187 61.300 0.252 0.000 1.082 64 I CB 2.444 40.537 38.000 0.155 0.000 1.264 64 I HN 0.411 nan 8.210 nan 0.000 0.429 65 T N 4.664 119.381 114.554 0.272 0.000 2.893 65 T HA 0.771 5.121 4.350 -0.000 0.000 0.291 65 T C -1.368 173.449 174.700 0.194 0.000 1.028 65 T CA -0.652 61.592 62.100 0.239 0.000 0.995 65 T CB 2.047 71.104 68.868 0.315 0.000 1.051 65 T HN 0.386 nan 8.240 nan 0.000 0.470 66 V N 2.378 122.400 119.914 0.179 0.000 2.891 66 V HA 0.838 4.958 4.120 -0.000 0.000 0.304 66 V C -1.964 174.220 176.094 0.151 0.000 1.171 66 V CA -0.626 61.774 62.300 0.167 0.000 0.943 66 V CB 2.247 34.189 31.823 0.199 0.000 1.037 66 V HN 0.741 nan 8.190 nan 0.000 0.427 67 K N 3.213 123.688 120.400 0.125 0.000 2.543 67 K HA 0.801 5.121 4.320 -0.000 0.000 0.255 67 K C -0.498 176.154 176.600 0.087 0.000 0.934 67 K CA 0.501 56.851 56.287 0.106 0.000 0.810 67 K CB 1.853 34.409 32.500 0.092 0.000 1.315 67 K HN 1.920 nan 8.250 nan 0.000 0.433 68 G N 1.329 110.177 108.800 0.079 0.000 2.999 68 G HA2 0.355 4.315 3.960 -0.000 0.000 0.686 68 G HA3 0.355 4.315 3.960 -0.000 0.000 0.686 68 G C 0.271 175.204 174.900 0.055 0.000 1.057 68 G CA 0.098 45.234 45.100 0.061 0.000 0.784 68 G HN 1.385 nan 8.290 nan 0.000 0.575 69 G N 0.236 109.062 108.800 0.044 0.000 2.358 69 G HA2 0.645 4.605 3.960 -0.000 0.000 0.198 69 G HA3 0.645 4.605 3.960 -0.000 0.000 0.198 69 G C 0.611 175.530 174.900 0.032 0.000 1.220 69 G CA 0.864 45.982 45.100 0.029 0.000 1.187 69 G HN 2.981 nan 8.290 nan 0.000 0.544 70 G N -1.143 107.665 108.800 0.014 0.000 2.635 70 G HA2 0.687 4.647 3.960 -0.000 0.000 0.295 70 G HA3 0.687 4.647 3.960 -0.000 0.000 0.295 70 G C 0.737 175.610 174.900 -0.046 0.000 1.359 70 G CA 0.520 45.626 45.100 0.010 0.000 1.232 70 G HN 2.116 nan 8.290 nan 0.000 0.597 71 I N 1.754 122.290 120.570 -0.056 0.000 4.800 71 I HA -0.428 3.742 4.170 -0.000 0.000 0.053 71 I C 2.345 178.258 176.117 -0.340 0.000 0.636 71 I CA 2.661 63.801 61.300 -0.266 0.000 0.444 71 I CB -1.687 36.197 38.000 -0.192 0.000 0.451 71 I HN 0.415 nan 8.210 nan 0.000 0.162 72 S N 0.963 116.526 115.700 -0.228 0.000 2.387 72 S HA -0.102 4.368 4.470 -0.000 0.000 0.230 72 S C 2.000 176.512 174.600 -0.145 0.000 1.035 72 S CA 1.692 59.780 58.200 -0.188 0.000 1.014 72 S CB -1.270 61.858 63.200 -0.119 0.000 0.836 72 S HN 0.912 nan 8.310 nan 0.000 0.466 73 G N 0.722 109.458 108.800 -0.107 0.000 2.394 73 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.214 73 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.214 73 G C 1.316 176.173 174.900 -0.071 0.000 1.176 73 G CA 0.424 45.481 45.100 -0.072 0.000 0.786 73 G HN 0.446 nan 8.290 nan 0.000 0.533 74 Q N 0.266 120.020 119.800 -0.077 0.000 2.002 74 Q HA -0.135 4.205 4.340 -0.000 0.000 0.204 74 Q C 3.076 179.020 176.000 -0.094 0.000 0.988 74 Q CA 1.439 57.214 55.803 -0.047 0.000 0.843 74 Q CB -0.392 28.349 28.738 0.005 0.000 0.908 74 Q HN 0.436 nan 8.270 nan 0.000 0.420 75 A N 1.088 123.771 122.820 -0.229 0.000 1.896 75 A HA -0.246 4.074 4.320 -0.000 0.000 0.220 75 A C 2.310 179.814 177.584 -0.133 0.000 1.206 75 A CA 2.127 54.019 52.037 -0.242 0.000 0.647 75 A CB -1.567 17.224 19.000 -0.349 0.000 0.828 75 A HN 0.551 nan 8.150 nan 0.000 0.455 76 G N -1.033 107.701 108.800 -0.110 0.000 2.442 76 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.219 76 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.219 76 G C 1.726 176.609 174.900 -0.030 0.000 1.141 76 G CA 1.671 46.730 45.100 -0.068 0.000 0.763 76 G HN 0.900 nan 8.290 nan 0.000 0.554 77 A N 0.898 123.706 122.820 -0.020 0.000 1.855 77 A HA 0.087 4.407 4.320 -0.000 0.000 0.215 77 A C 2.374 179.985 177.584 0.045 0.000 1.191 77 A CA 1.241 53.296 52.037 0.030 0.000 0.613 77 A CB -0.416 18.598 19.000 0.023 0.000 0.829 77 A HN 0.347 nan 8.150 nan 0.000 0.442 78 I N -0.598 119.980 120.570 0.013 0.000 2.091 78 I HA -0.400 3.770 4.170 -0.000 0.000 0.240 78 I C 2.715 178.811 176.117 -0.036 0.000 1.046 78 I CA 2.263 63.569 61.300 0.009 0.000 1.306 78 I CB -0.491 37.519 38.000 0.016 0.000 1.018 78 I HN 0.424 nan 8.210 nan 0.000 0.404 79 R N 0.201 120.656 120.500 -0.075 0.000 2.115 79 R HA -0.322 4.018 4.340 -0.000 0.000 0.239 79 R C 2.526 178.742 176.300 -0.139 0.000 1.133 79 R CA 2.590 58.595 56.100 -0.158 0.000 0.935 79 R CB -0.645 29.528 30.300 -0.212 0.000 0.853 79 R HN 0.436 nan 8.270 nan 0.000 0.433 80 H N -0.718 118.265 119.070 -0.146 0.000 2.353 80 H HA -0.092 4.464 4.556 -0.000 0.000 0.298 80 H C 1.818 177.083 175.328 -0.106 0.000 1.103 80 H CA 2.296 58.283 56.048 -0.101 0.000 1.293 80 H CB -0.711 29.017 29.762 -0.057 0.000 1.372 80 H HN 0.449 nan 8.280 nan 0.000 0.501 81 G N 0.483 109.212 108.800 -0.118 0.000 2.433 81 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.216 81 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.216 81 G C 1.839 176.610 174.900 -0.215 0.000 1.186 81 G CA 1.176 46.157 45.100 -0.199 0.000 0.779 81 G HN 0.488 nan 8.290 nan 0.000 0.543 82 I N 0.674 121.154 120.570 -0.150 0.000 2.113 82 I HA -0.253 3.917 4.170 -0.000 0.000 0.242 82 I C 2.988 179.020 176.117 -0.142 0.000 1.064 82 I CA 1.905 63.129 61.300 -0.125 0.000 1.320 82 I CB -0.725 37.208 38.000 -0.112 0.000 1.028 82 I HN 0.311 nan 8.210 nan 0.000 0.406 83 T N 0.386 114.834 114.554 -0.176 0.000 2.821 83 T HA -0.130 4.220 4.350 -0.000 0.000 0.267 83 T C 2.046 176.650 174.700 -0.160 0.000 1.046 83 T CA 1.001 63.021 62.100 -0.133 0.000 1.139 83 T CB -0.147 68.664 68.868 -0.094 0.000 0.871 83 T HN 0.151 nan 8.240 nan 0.000 0.454 84 R N 0.611 120.939 120.500 -0.287 0.000 2.293 84 R HA 0.118 4.458 4.340 -0.000 0.000 0.219 84 R C 1.817 177.976 176.300 -0.235 0.000 1.091 84 R CA 0.994 56.902 56.100 -0.321 0.000 1.004 84 R CB -0.479 29.528 30.300 -0.488 0.000 0.865 84 R HN 0.533 nan 8.270 nan 0.000 0.469 85 A N -0.602 122.107 122.820 -0.185 0.000 2.508 85 A HA 0.149 4.469 4.320 -0.000 0.000 0.257 85 A C 0.808 178.387 177.584 -0.008 0.000 1.226 85 A CA -0.249 51.715 52.037 -0.122 0.000 0.947 85 A CB 0.535 19.441 19.000 -0.156 0.000 1.079 85 A HN 0.151 nan 8.150 nan 0.000 0.531 86 L N 0.508 121.722 121.223 -0.016 0.000 3.168 86 L HA 0.390 4.730 4.340 -0.000 0.000 0.277 86 L C 0.657 177.560 176.870 0.054 0.000 1.308 86 L CA 0.155 55.008 54.840 0.022 0.000 0.976 86 L CB 0.786 42.833 42.059 -0.020 0.000 1.383 86 L HN 0.449 nan 8.230 nan 0.000 0.572 87 M N -3.545 116.102 119.600 0.077 0.000 2.314 87 M HA 0.433 4.913 4.480 -0.000 0.000 0.383 87 M C 0.295 176.660 176.300 0.108 0.000 0.984 87 M CA 0.406 55.753 55.300 0.078 0.000 0.982 87 M CB 0.005 32.623 32.600 0.030 0.000 1.745 87 M HN 0.013 nan 8.290 nan 0.000 0.600 88 E N 0.534 120.837 120.200 0.171 0.000 2.075 88 E HA 0.016 4.366 4.350 -0.000 0.000 0.190 88 E C 1.619 178.350 176.600 0.218 0.000 0.969 88 E CA 1.225 57.709 56.400 0.139 0.000 0.815 88 E CB -0.614 29.133 29.700 0.078 0.000 0.776 88 E HN 0.460 nan 8.360 nan 0.000 0.457 89 Y N 1.388 121.876 120.300 0.313 0.000 2.139 89 Y HA -0.197 4.353 4.550 -0.000 0.000 0.282 89 Y C 0.304 176.287 175.900 0.140 0.000 1.179 89 Y CA 1.763 60.057 58.100 0.323 0.000 1.161 89 Y CB 0.373 38.971 38.460 0.230 0.000 0.970 89 Y HN -0.069 nan 8.280 nan 0.000 0.511 90 D N -1.034 119.571 120.400 0.343 0.000 2.863 90 D HA 0.093 4.733 4.640 -0.000 0.000 0.245 90 D C -0.603 175.769 176.300 0.121 0.000 1.211 90 D CA -0.273 53.855 54.000 0.213 0.000 0.888 90 D CB 1.648 42.579 40.800 0.218 0.000 1.483 90 D HN 0.080 nan 8.370 nan 0.000 0.533 91 E N 1.205 121.453 120.200 0.079 0.000 2.445 91 E HA 0.029 4.379 4.350 -0.000 0.000 0.189 91 E C 0.469 177.094 176.600 0.043 0.000 1.069 91 E CA 0.234 56.665 56.400 0.051 0.000 0.871 91 E CB -0.085 29.634 29.700 0.032 0.000 0.991 91 E HN 0.267 nan 8.360 nan 0.000 0.481 92 S N -0.891 114.839 115.700 0.050 0.000 2.741 92 S HA 0.201 4.671 4.470 -0.000 0.000 0.247 92 S C 0.785 175.407 174.600 0.037 0.000 1.050 92 S CA -0.557 57.665 58.200 0.038 0.000 1.025 92 S CB 0.126 63.347 63.200 0.035 0.000 0.897 92 S HN 0.168 nan 8.310 nan 0.000 0.508 93 L N 0.838 122.087 121.223 0.043 0.000 2.693 93 L HA 0.388 4.728 4.340 -0.000 0.000 0.235 93 L C 2.061 178.952 176.870 0.034 0.000 1.127 93 L CA 0.247 55.110 54.840 0.038 0.000 0.914 93 L CB -0.370 41.717 42.059 0.046 0.000 1.193 93 L HN 0.322 nan 8.230 nan 0.000 0.502 94 R N -0.256 120.262 120.500 0.030 0.000 2.064 94 R HA -0.086 4.254 4.340 -0.000 0.000 0.228 94 R C 2.209 178.521 176.300 0.020 0.000 1.144 94 R CA 1.454 57.570 56.100 0.026 0.000 0.932 94 R CB -0.979 29.333 30.300 0.020 0.000 0.833 94 R HN 0.132 nan 8.270 nan 0.000 0.429 95 S N 1.284 116.993 115.700 0.014 0.000 2.392 95 S HA -0.148 4.322 4.470 -0.000 0.000 0.232 95 S C 1.363 175.961 174.600 -0.003 0.000 1.041 95 S CA 1.342 59.544 58.200 0.004 0.000 1.026 95 S CB -0.067 63.135 63.200 0.003 0.000 0.845 95 S HN 0.286 nan 8.310 nan 0.000 0.465 96 E N 0.300 120.503 120.200 0.005 0.000 2.516 96 E HA 0.067 4.417 4.350 -0.000 0.000 0.199 96 E C 1.475 178.075 176.600 0.000 0.000 1.069 96 E CA 0.361 56.761 56.400 0.001 0.000 0.876 96 E CB -0.044 29.663 29.700 0.012 0.000 0.843 96 E HN 0.549 nan 8.360 nan 0.000 0.530 97 L N -0.771 120.458 121.223 0.010 0.000 2.685 97 L HA 0.178 4.518 4.340 -0.000 0.000 0.235 97 L C 2.299 179.151 176.870 -0.030 0.000 1.070 97 L CA -0.074 54.785 54.840 0.032 0.000 0.888 97 L CB 0.130 42.254 42.059 0.108 0.000 1.203 97 L HN -0.075 nan 8.230 nan 0.000 0.499 98 R N 1.440 121.927 120.500 -0.022 0.000 2.075 98 R HA -0.157 4.183 4.340 -0.000 0.000 0.232 98 R C 2.219 178.465 176.300 -0.089 0.000 1.126 98 R CA 1.661 57.739 56.100 -0.036 0.000 0.963 98 R CB -0.288 30.003 30.300 -0.015 0.000 0.858 98 R HN 0.377 nan 8.270 nan 0.000 0.435 99 K N 0.681 121.027 120.400 -0.090 0.000 2.074 99 K HA -0.091 4.229 4.320 -0.000 0.000 0.209 99 K C 2.006 178.492 176.600 -0.189 0.000 1.048 99 K CA 1.755 57.978 56.287 -0.108 0.000 0.926 99 K CB -0.271 32.182 32.500 -0.079 0.000 0.713 99 K HN 0.094 nan 8.250 nan 0.000 0.444 100 A N 1.102 123.743 122.820 -0.299 0.000 2.067 100 A HA 0.194 4.514 4.320 -0.000 0.000 0.217 100 A C 1.542 178.684 177.584 -0.736 0.000 1.156 100 A CA 0.806 52.489 52.037 -0.590 0.000 0.683 100 A CB -0.650 17.824 19.000 -0.877 0.000 0.808 100 A HN 0.699 nan 8.150 nan 0.000 0.455 101 G N -2.269 106.262 108.800 -0.448 0.000 2.303 101 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.260 101 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.260 101 G C 0.090 174.946 174.900 -0.073 0.000 1.106 101 G CA 0.328 45.289 45.100 -0.231 0.000 0.900 101 G HN 0.286 nan 8.290 nan 0.000 0.495 102 F N -0.596 119.373 119.950 0.032 0.000 2.557 102 F HA 0.198 4.725 4.527 -0.000 0.000 0.278 102 F C 2.315 178.190 175.800 0.124 0.000 1.051 102 F CA 0.636 58.672 58.000 0.060 0.000 1.357 102 F CB -0.484 38.532 39.000 0.026 0.000 1.104 102 F HN 0.501 nan 8.300 nan 0.000 0.654 103 V N -0.803 119.268 119.914 0.263 0.000 3.513 103 V HA 0.197 4.317 4.120 -0.000 0.000 0.311 103 V C -0.150 176.092 176.094 0.246 0.000 1.218 103 V CA 0.489 62.909 62.300 0.200 0.000 1.266 103 V CB -2.028 29.852 31.823 0.095 0.000 1.074 103 V HN 0.162 nan 8.190 nan 0.000 0.421 104 T N 1.746 116.444 114.554 0.240 0.000 2.812 104 T HA 0.410 4.760 4.350 -0.000 0.000 0.282 104 T C -0.243 174.435 174.700 -0.037 0.000 0.990 104 T CA -0.455 61.708 62.100 0.106 0.000 0.960 104 T CB 1.747 70.647 68.868 0.055 0.000 0.948 104 T HN 0.332 nan 8.240 nan 0.000 0.438 105 R N 3.565 123.979 120.500 -0.144 0.000 2.248 105 R HA 0.091 4.431 4.340 -0.000 0.000 0.337 105 R C -0.590 175.626 176.300 -0.140 0.000 1.085 105 R CA -0.472 55.451 56.100 -0.294 0.000 0.934 105 R CB -0.022 30.134 30.300 -0.239 0.000 1.034 105 R HN 0.675 nan 8.270 nan 0.000 0.465 106 D N 3.156 123.483 120.400 -0.122 0.000 2.398 106 D HA 0.011 4.651 4.640 -0.000 0.000 0.250 106 D C 0.419 176.681 176.300 -0.065 0.000 1.287 106 D CA -0.140 53.819 54.000 -0.067 0.000 0.992 106 D CB 0.709 41.482 40.800 -0.045 0.000 1.071 106 D HN 0.323 nan 8.370 nan 0.000 0.514 107 A N 3.482 126.270 122.820 -0.053 0.000 2.305 107 A HA -0.028 4.292 4.320 -0.000 0.000 0.236 107 A C 0.772 178.338 177.584 -0.030 0.000 1.392 107 A CA -0.482 51.530 52.037 -0.043 0.000 1.205 107 A CB -0.536 18.444 19.000 -0.033 0.000 0.881 107 A HN 0.403 nan 8.150 nan 0.000 0.558 108 R N 0.999 121.481 120.500 -0.031 0.000 3.710 108 R HA 0.109 4.449 4.340 -0.000 0.000 0.201 108 R C 0.455 176.743 176.300 -0.021 0.000 1.641 108 R CA -0.084 56.002 56.100 -0.023 0.000 1.390 108 R CB -0.148 30.139 30.300 -0.022 0.000 1.341 108 R HN 0.744 nan 8.270 nan 0.000 0.728 109 Q N 1.197 120.987 119.800 -0.018 0.000 2.396 109 Q HA 0.220 4.560 4.340 -0.000 0.000 0.221 109 Q C 0.209 176.203 176.000 -0.010 0.000 1.025 109 Q CA -0.684 55.111 55.803 -0.014 0.000 0.946 109 Q CB 1.047 29.778 28.738 -0.011 0.000 1.224 109 Q HN 0.340 nan 8.270 nan 0.000 0.539 110 V N -0.484 119.426 119.914 -0.008 0.000 3.003 110 V HA 0.328 4.447 4.120 -0.000 0.000 0.305 110 V C -0.367 175.724 176.094 -0.005 0.000 1.078 110 V CA -0.658 61.639 62.300 -0.006 0.000 1.083 110 V CB 1.293 33.114 31.823 -0.004 0.000 1.039 110 V HN 0.812 nan 8.190 nan 0.000 0.481 111 E N 1.914 122.111 120.200 -0.004 0.000 2.146 111 E HA 0.367 4.717 4.350 -0.000 0.000 0.282 111 E C 0.238 176.836 176.600 -0.003 0.000 0.989 111 E CA -0.532 55.866 56.400 -0.004 0.000 0.799 111 E CB 0.803 30.500 29.700 -0.005 0.000 1.088 111 E HN 0.834 nan 8.360 nan 0.000 0.397 112 R N 3.442 123.940 120.500 -0.003 0.000 2.585 112 R HA 0.042 4.382 4.340 -0.000 0.000 0.275 112 R C 0.184 176.483 176.300 -0.002 0.000 1.018 112 R CA -0.302 55.797 56.100 -0.002 0.000 1.072 112 R CB 0.527 30.826 30.300 -0.001 0.000 0.953 112 R HN 0.297 nan 8.270 nan 0.000 0.419 113 K N 2.605 123.004 120.400 -0.001 0.000 2.397 113 K HA -0.043 4.277 4.320 -0.000 0.000 0.265 113 K C -0.741 175.857 176.600 -0.002 0.000 0.982 113 K CA 0.478 56.764 56.287 -0.001 0.000 0.931 113 K CB 0.504 33.004 32.500 0.000 0.000 0.943 113 K HN 0.657 nan 8.250 nan 0.000 0.501 114 K N 1.720 122.118 120.400 -0.003 0.000 2.422 114 K HA 0.193 4.513 4.320 -0.000 0.000 0.251 114 K C -1.264 175.334 176.600 -0.004 0.000 0.933 114 K CA -0.888 55.396 56.287 -0.004 0.000 0.798 114 K CB 2.326 34.822 32.500 -0.006 0.000 1.238 114 K HN 0.365 nan 8.250 nan 0.000 0.428 115 V N 2.690 122.602 119.914 -0.004 0.000 2.458 115 V HA 0.261 4.381 4.120 -0.000 0.000 0.287 115 V C 0.859 176.949 176.094 -0.006 0.000 1.009 115 V CA 2.215 64.513 62.300 -0.004 0.000 1.091 115 V CB -0.523 31.298 31.823 -0.004 0.000 0.960 115 V HN 1.042 nan 8.190 nan 0.000 0.476 116 G N 4.782 113.579 108.800 -0.005 0.000 2.238 116 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.217 116 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.217 116 G C -0.078 174.818 174.900 -0.005 0.000 0.996 116 G CA 0.035 45.131 45.100 -0.006 0.000 0.632 116 G HN 0.883 nan 8.290 nan 0.000 0.503 117 L N 0.233 121.454 121.223 -0.004 0.000 2.334 117 L HA 0.570 4.910 4.340 -0.000 0.000 0.275 117 L C 1.763 178.634 176.870 0.001 0.000 1.036 117 L CA -1.114 53.724 54.840 -0.002 0.000 0.807 117 L CB 1.220 43.276 42.059 -0.004 0.000 1.231 117 L HN -0.016 nan 8.230 nan 0.000 0.438 118 R N 1.382 121.885 120.500 0.004 0.000 2.236 118 R HA -0.015 4.325 4.340 -0.000 0.000 0.208 118 R C -0.343 175.960 176.300 0.004 0.000 1.036 118 R CA 0.678 56.781 56.100 0.005 0.000 1.001 118 R CB 0.030 30.335 30.300 0.008 0.000 0.896 118 R HN 0.571 nan 8.270 nan 0.000 0.464 119 K N -2.388 118.014 120.400 0.003 0.000 2.536 119 K HA 0.335 4.655 4.320 -0.000 0.000 0.335 119 K C -0.137 176.464 176.600 0.000 0.000 1.390 119 K CA 0.194 56.482 56.287 0.002 0.000 1.083 119 K CB 0.580 33.082 32.500 0.003 0.000 1.416 119 K HN -0.057 nan 8.250 nan 0.000 0.509 120 A N 1.933 124.753 122.820 -0.001 0.000 1.692 120 A HA -0.352 3.968 4.320 -0.000 0.000 0.227 120 A C 1.446 179.027 177.584 -0.004 0.000 0.391 120 A CA 2.019 54.054 52.037 -0.002 0.000 1.099 120 A CB -1.143 17.856 19.000 -0.002 0.000 1.456 120 A HN 0.724 nan 8.150 nan 0.000 0.714 121 R N -2.099 118.399 120.500 -0.003 0.000 2.551 121 R HA 0.141 4.481 4.340 -0.000 0.000 0.202 121 R C 0.865 177.164 176.300 -0.002 0.000 0.861 121 R CA 0.399 56.496 56.100 -0.003 0.000 1.018 121 R CB -0.243 30.055 30.300 -0.003 0.000 1.435 121 R HN 0.568 nan 8.270 nan 0.000 0.659 122 R N 2.890 123.390 120.500 0.001 0.000 2.507 122 R HA -0.019 4.321 4.340 -0.000 0.000 0.341 122 R C -0.307 175.997 176.300 0.006 0.000 0.960 122 R CA 0.289 56.392 56.100 0.005 0.000 1.032 122 R CB -0.234 30.070 30.300 0.007 0.000 0.933 122 R HN -0.179 nan 8.270 nan 0.000 0.418 123 R N 5.154 125.658 120.500 0.007 0.000 2.410 123 R HA 0.415 4.755 4.340 -0.000 0.000 0.288 123 R C -2.140 174.174 176.300 0.023 0.000 1.051 123 R CA -1.823 54.282 56.100 0.007 0.000 1.021 123 R CB 0.740 31.038 30.300 -0.003 0.000 1.032 123 R HN 0.503 nan 8.270 nan 0.000 0.481 124 P HA 0.118 nan 4.420 nan 0.000 0.274 124 P C -0.939 176.409 177.300 0.080 0.000 1.231 124 P CA -0.412 62.714 63.100 0.044 0.000 0.790 124 P CB 0.755 32.477 31.700 0.036 0.000 0.951 125 Q N 1.008 120.867 119.800 0.098 0.000 2.697 125 Q HA 0.374 4.714 4.340 -0.000 0.000 0.196 125 Q C 0.028 176.192 176.000 0.273 0.000 1.121 125 Q CA 0.399 56.300 55.803 0.164 0.000 1.151 125 Q CB -0.000 28.791 28.738 0.089 0.000 1.250 125 Q HN 0.631 nan 8.270 nan 0.000 0.658 126 F N -2.949 117.000 119.950 -0.000 0.000 2.438 126 F HA 0.403 4.930 4.527 0.000 0.000 0.381 126 F C -0.325 175.475 175.800 -0.000 0.000 1.448 126 F CA -0.628 57.372 58.000 -0.000 0.000 1.070 126 F CB -0.123 38.877 39.000 -0.000 0.000 1.432 126 F HN 0.467 nan 8.300 nan 0.000 0.504 127 S N 0.500 116.034 115.700 -0.277 0.000 2.647 127 S HA 0.229 4.699 4.470 -0.000 0.000 0.251 127 S C 1.117 175.574 174.600 -0.238 0.000 1.320 127 S CA 0.571 58.573 58.200 -0.330 0.000 0.968 127 S CB 0.665 63.763 63.200 -0.170 0.000 1.005 127 S HN 0.710 nan 8.310 nan 0.000 0.576 128 K N -1.025 119.270 120.400 -0.174 0.000 3.529 128 K HA -0.214 4.106 4.320 -0.000 0.000 0.313 128 K C 0.074 176.604 176.600 -0.117 0.000 1.316 128 K CA 1.528 57.749 56.287 -0.110 0.000 0.988 128 K CB -1.407 31.054 32.500 -0.065 0.000 1.252 128 K HN 0.840 nan 8.250 nan 0.000 0.438 129 R N 0.000 120.377 120.500 -0.205 0.000 2.786 129 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 129 R CA 0.000 56.005 56.100 -0.159 0.000 0.921 129 R CB 0.000 30.250 30.300 -0.083 0.000 0.687 129 R HN 0.000 nan 8.270 nan 0.000 0.535