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 3pro_1_A DATA FIRST_RESID 1 DATA SEQUENCE ANIVGGIEYS INNASLcSVG FSVTRGATKG FVTAGHcGTV NATARIGGAV DATA SEQUENCE VGTFAARVFP GNDRAWVSLT SAQTLLPRVA NGSSFVTVRG STEAAVGAAV DATA SEQUENCE cRSGRTTGYQ cGTITAKNVT ANYAEGAVRG LTQGNAcMGR GDSGGSWITS DATA SEQUENCE AGQAQGVASG GNVQSNGNNc GIPASQRSSL FERLQPILSQ YGLSLVTG 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.573 177.584 -0.018 0.000 1.274 1 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 2 N N 0.637 119.318 118.700 -0.032 0.000 2.408 2 N HA 0.461 5.201 4.740 -0.000 0.000 0.257 2 N C -0.873 174.597 175.510 -0.067 0.000 1.064 2 N CA 0.015 53.035 53.050 -0.050 0.000 0.952 2 N CB 0.379 38.829 38.487 -0.062 0.000 1.093 2 N HN 0.493 nan 8.380 nan 0.000 0.490 3 I N 2.779 123.313 120.570 -0.061 0.000 2.308 3 I HA 0.132 4.302 4.170 -0.000 0.000 0.293 3 I C -0.019 176.033 176.117 -0.107 0.000 1.078 3 I CA -0.180 61.068 61.300 -0.087 0.000 1.292 3 I CB 0.400 38.391 38.000 -0.015 0.000 1.423 3 I HN 0.072 nan 8.210 nan 0.000 0.493 4 V N 5.075 124.900 119.914 -0.148 0.000 2.789 4 V HA 0.642 4.762 4.120 -0.000 0.000 0.311 4 V C 0.637 176.629 176.094 -0.170 0.000 1.073 4 V CA -0.990 61.228 62.300 -0.136 0.000 0.921 4 V CB 1.942 33.690 31.823 -0.125 0.000 1.009 4 V HN 0.798 nan 8.190 nan 0.000 0.426 5 G N 1.433 110.140 108.800 -0.155 0.000 2.380 5 G HA2 0.458 4.417 3.960 -0.000 0.000 0.242 5 G HA3 0.458 4.417 3.960 -0.000 0.000 0.242 5 G C 1.074 175.865 174.900 -0.183 0.000 1.298 5 G CA 0.785 45.733 45.100 -0.252 0.000 0.878 5 G HN 1.940 nan 8.290 nan 0.000 0.542 6 G N 1.188 109.869 108.800 -0.198 0.000 2.217 6 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.246 6 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.246 6 G C 0.654 175.504 174.900 -0.084 0.000 0.990 6 G CA 0.390 45.418 45.100 -0.119 0.000 0.627 6 G HN 1.600 nan 8.290 nan 0.000 0.522 7 I N -0.681 119.829 120.570 -0.101 0.000 2.662 7 I HA 0.720 4.890 4.170 -0.000 0.000 0.291 7 I C 0.447 176.542 176.117 -0.036 0.000 1.046 7 I CA -0.832 60.427 61.300 -0.070 0.000 1.361 7 I CB 1.082 39.033 38.000 -0.082 0.000 1.429 7 I HN 0.185 nan 8.210 nan 0.000 0.558 8 E N 4.010 124.198 120.200 -0.020 0.000 2.354 8 E HA 0.248 4.598 4.350 -0.000 0.000 0.269 8 E C -1.682 174.960 176.600 0.070 0.000 1.036 8 E CA -0.457 55.935 56.400 -0.012 0.000 0.876 8 E CB 0.859 30.538 29.700 -0.035 0.000 1.009 8 E HN 0.654 nan 8.360 nan 0.000 0.416 9 Y N 0.316 120.588 120.300 -0.046 0.000 2.571 9 Y HA 0.497 5.047 4.550 -0.001 0.000 0.341 9 Y C -1.109 174.816 175.900 0.041 0.000 1.076 9 Y CA -1.094 57.004 58.100 -0.002 0.000 1.029 9 Y CB 0.953 39.418 38.460 0.008 0.000 1.308 9 Y HN 0.397 nan 8.280 nan 0.000 0.461 10 S N 2.287 118.050 115.700 0.105 0.000 2.638 10 S HA 0.829 5.299 4.470 -0.000 0.000 0.298 10 S C -1.119 173.567 174.600 0.143 0.000 1.111 10 S CA -0.665 57.540 58.200 0.008 0.000 1.027 10 S CB 1.577 64.790 63.200 0.022 0.000 1.064 10 S HN 0.596 nan 8.310 nan 0.000 0.525 11 I N 2.309 122.913 120.570 0.057 0.000 2.410 11 I HA 0.420 4.590 4.170 -0.000 0.000 0.286 11 I C -0.156 175.975 176.117 0.023 0.000 1.009 11 I CA -0.289 61.072 61.300 0.101 0.000 1.111 11 I CB 1.033 39.047 38.000 0.024 0.000 1.262 11 I HN 0.701 nan 8.210 nan 0.000 0.443 12 N N 5.109 123.833 118.700 0.040 0.000 2.708 12 N HA -0.252 4.488 4.740 -0.000 0.000 0.249 12 N C -0.008 175.504 175.510 0.004 0.000 1.097 12 N CA 0.821 53.877 53.050 0.009 0.000 0.710 12 N CB -1.046 37.427 38.487 -0.023 0.000 1.032 12 N HN 0.774 nan 8.380 nan 0.000 0.551 13 N N -3.127 115.583 118.700 0.016 0.000 2.693 13 N HA -0.273 4.467 4.740 -0.000 0.000 0.249 13 N C 0.757 176.262 175.510 -0.008 0.000 1.119 13 N CA 1.277 54.331 53.050 0.006 0.000 0.717 13 N CB -1.080 37.411 38.487 0.007 0.000 1.071 13 N HN 0.735 nan 8.380 nan 0.000 0.555 14 A N -1.481 121.329 122.820 -0.018 0.000 1.933 14 A HA 0.336 4.655 4.320 -0.000 0.000 0.198 14 A C 0.858 178.418 177.584 -0.040 0.000 1.617 14 A CA 1.181 53.201 52.037 -0.028 0.000 1.039 14 A CB 0.376 19.357 19.000 -0.031 0.000 1.066 14 A HN 0.402 nan 8.150 nan 0.000 0.484 15 S N -0.995 114.672 115.700 -0.054 0.000 2.671 15 S HA 0.847 5.317 4.470 -0.000 0.000 0.299 15 S C -0.899 173.632 174.600 -0.114 0.000 1.116 15 S CA -0.689 57.465 58.200 -0.076 0.000 0.912 15 S CB 1.308 64.457 63.200 -0.084 0.000 1.130 15 S HN 0.271 nan 8.310 nan 0.000 0.501 16 L N 0.036 121.175 121.223 -0.140 0.000 2.354 16 L HA 0.827 5.167 4.340 -0.000 0.000 0.269 16 L C -0.665 176.035 176.870 -0.284 0.000 1.005 16 L CA -0.578 54.134 54.840 -0.212 0.000 0.819 16 L CB 1.937 43.913 42.059 -0.138 0.000 1.311 16 L HN 0.830 nan 8.230 nan 0.000 0.423 17 c N -0.457 117.846 118.600 -0.495 0.000 3.316 17 c HA 0.656 5.225 4.570 -0.000 0.000 0.360 17 c C -0.578 173.282 174.090 -0.382 0.000 1.560 17 c CA -0.520 55.544 56.329 -0.442 0.000 1.229 17 c CB 2.647 44.856 42.510 -0.500 0.000 1.823 17 c HN 0.826 nan 8.230 nan 0.000 0.440 18 S N 0.203 115.859 115.700 -0.073 0.000 2.513 18 S HA 0.610 5.080 4.470 -0.000 0.000 0.299 18 S C -0.709 174.004 174.600 0.188 0.000 1.087 18 S CA -0.436 57.795 58.200 0.052 0.000 1.012 18 S CB 1.600 64.790 63.200 -0.017 0.000 1.044 18 S HN 0.523 nan 8.310 nan 0.000 0.485 19 V N 3.053 122.958 119.914 -0.014 0.000 2.655 19 V HA 0.219 4.339 4.120 -0.000 0.000 0.300 19 V C 1.478 177.407 176.094 -0.275 0.000 1.044 19 V CA 0.797 62.854 62.300 -0.404 0.000 1.095 19 V CB 0.848 32.243 31.823 -0.714 0.000 0.952 19 V HN 1.121 nan 8.190 nan 0.000 0.485 20 G N 3.687 112.374 108.800 -0.189 0.000 2.655 20 G HA2 0.181 4.141 3.960 -0.000 0.000 0.217 20 G HA3 0.181 4.141 3.960 -0.000 0.000 0.217 20 G C -0.229 174.237 174.900 -0.724 0.000 1.279 20 G CA 0.332 45.246 45.100 -0.309 0.000 0.870 20 G HN 0.475 nan 8.290 nan 0.000 0.560 21 F N -0.578 119.429 119.950 0.095 0.000 2.619 21 F HA 0.507 5.034 4.527 -0.000 0.000 0.308 21 F C -0.113 175.750 175.800 0.105 0.000 1.097 21 F CA -0.946 57.097 58.000 0.071 0.000 0.953 21 F CB 2.021 41.066 39.000 0.074 0.000 1.287 21 F HN -0.067 nan 8.300 nan 0.000 0.446 22 S N 1.737 117.592 115.700 0.258 0.000 2.549 22 S HA 0.647 5.117 4.470 -0.000 0.000 0.279 22 S C -0.344 174.356 174.600 0.167 0.000 1.321 22 S CA -0.567 57.745 58.200 0.186 0.000 1.054 22 S CB 0.875 64.137 63.200 0.103 0.000 0.899 22 S HN 0.586 nan 8.310 nan 0.000 0.497 23 V N 0.284 120.281 119.914 0.138 0.000 3.182 23 V HA 0.973 5.093 4.120 -0.000 0.000 0.308 23 V C -0.427 175.685 176.094 0.030 0.000 1.240 23 V CA -1.022 61.317 62.300 0.064 0.000 1.063 23 V CB 1.771 33.616 31.823 0.037 0.000 1.076 23 V HN 0.857 nan 8.190 nan 0.000 0.446 24 T N -0.830 113.707 114.554 -0.028 0.000 2.906 24 T HA 0.735 5.085 4.350 -0.000 0.000 0.295 24 T C -0.676 173.954 174.700 -0.117 0.000 1.061 24 T CA -0.699 61.379 62.100 -0.037 0.000 1.000 24 T CB 2.260 71.118 68.868 -0.016 0.000 1.103 24 T HN 1.121 nan 8.240 nan 0.000 0.486 25 R N 1.102 121.537 120.500 -0.109 0.000 2.547 25 R HA 0.517 4.857 4.340 -0.000 0.000 0.280 25 R C 0.948 177.218 176.300 -0.050 0.000 1.630 25 R CA 0.571 56.581 56.100 -0.150 0.000 1.470 25 R CB -0.124 30.017 30.300 -0.266 0.000 1.178 25 R HN 1.353 nan 8.270 nan 0.000 0.591 26 G N 1.739 110.514 108.800 -0.041 0.000 2.536 26 G HA2 -0.440 3.519 3.960 -0.000 0.000 0.280 26 G HA3 -0.440 3.519 3.960 -0.000 0.000 0.280 26 G C 0.630 175.528 174.900 -0.003 0.000 1.152 26 G CA 0.219 45.309 45.100 -0.016 0.000 0.970 26 G HN 0.634 nan 8.290 nan 0.000 0.549 27 A N -0.519 122.306 122.820 0.009 0.000 2.169 27 A HA 0.506 4.825 4.320 -0.000 0.000 0.212 27 A C 1.412 179.013 177.584 0.027 0.000 1.153 27 A CA 2.017 54.063 52.037 0.015 0.000 0.756 27 A CB -0.309 18.699 19.000 0.014 0.000 0.813 27 A HN 1.279 nan 8.150 nan 0.000 0.471 28 T N 1.987 116.567 114.554 0.043 0.000 2.851 28 T HA 0.302 4.652 4.350 -0.000 0.000 0.298 28 T C 0.029 174.783 174.700 0.089 0.000 0.977 28 T CA 0.104 62.251 62.100 0.079 0.000 1.126 28 T CB 0.718 69.674 68.868 0.147 0.000 0.916 28 T HN 0.344 nan 8.240 nan 0.000 0.529 29 K N 1.511 121.962 120.400 0.085 0.000 2.098 29 K HA 0.711 5.031 4.320 -0.000 0.000 0.261 29 K C 0.502 177.184 176.600 0.137 0.000 0.987 29 K CA -0.722 55.617 56.287 0.086 0.000 0.916 29 K CB 1.493 34.025 32.500 0.054 0.000 1.039 29 K HN 0.792 nan 8.250 nan 0.000 0.455 30 G N 0.888 109.776 108.800 0.147 0.000 2.430 30 G HA2 0.538 4.498 3.960 -0.000 0.000 0.300 30 G HA3 0.538 4.498 3.960 -0.000 0.000 0.300 30 G C -1.983 173.028 174.900 0.185 0.000 1.330 30 G CA -0.884 44.305 45.100 0.148 0.000 0.813 30 G HN 0.489 nan 8.290 nan 0.000 0.487 31 F N -0.708 119.284 119.950 0.069 0.000 2.619 31 F HA 0.782 5.309 4.527 -0.001 0.000 0.308 31 F C -0.327 175.501 175.800 0.046 0.000 1.097 31 F CA -1.565 56.448 58.000 0.022 0.000 0.953 31 F CB 1.200 40.146 39.000 -0.090 0.000 1.287 31 F HN 0.722 nan 8.300 nan 0.000 0.446 32 V N -0.103 120.045 119.914 0.389 0.000 2.863 32 V HA 0.935 5.054 4.120 -0.000 0.000 0.307 32 V C -0.207 176.108 176.094 0.369 0.000 1.061 32 V CA 0.181 62.675 62.300 0.322 0.000 1.024 32 V CB 1.005 33.027 31.823 0.332 0.000 1.049 32 V HN 1.280 nan 8.190 nan 0.000 0.471 33 T N 0.877 115.603 114.554 0.288 0.000 2.653 33 T HA 0.674 5.024 4.350 -0.000 0.000 0.306 33 T C -0.677 174.170 174.700 0.244 0.000 1.426 33 T CA 0.045 62.318 62.100 0.288 0.000 1.008 33 T CB 1.230 70.334 68.868 0.393 0.000 1.692 33 T HN 1.646 nan 8.240 nan 0.000 0.483 34 A N 0.134 123.057 122.820 0.173 0.000 2.354 34 A HA 0.606 4.926 4.320 -0.000 0.000 0.269 34 A C 1.527 179.137 177.584 0.043 0.000 1.109 34 A CA 0.386 52.458 52.037 0.059 0.000 0.800 34 A CB 0.115 18.995 19.000 -0.200 0.000 1.045 34 A HN 1.099 nan 8.150 nan 0.000 0.489 35 G N 0.555 109.425 108.800 0.117 0.000 2.422 35 G HA2 -0.236 3.723 3.960 -0.000 0.000 0.218 35 G HA3 -0.236 3.723 3.960 -0.000 0.000 0.218 35 G C 1.236 176.091 174.900 -0.075 0.000 1.146 35 G CA 1.213 46.413 45.100 0.166 0.000 0.769 35 G HN 1.052 nan 8.290 nan 0.000 0.547 36 H N -0.755 118.033 119.070 -0.471 0.000 2.545 36 H HA 0.019 4.574 4.556 -0.000 0.000 0.282 36 H C 1.936 177.030 175.328 -0.390 0.000 1.020 36 H CA 0.984 56.505 56.048 -0.879 0.000 1.243 36 H CB -0.735 28.061 29.762 -1.610 0.000 1.377 36 H HN 0.291 nan 8.280 nan 0.000 0.581 37 c N 1.063 119.373 118.600 -0.482 0.000 2.446 37 c HA 0.309 4.878 4.570 -0.000 0.000 0.279 37 c C 1.617 175.515 174.090 -0.320 0.000 1.366 37 c CA 0.779 56.956 56.329 -0.253 0.000 1.763 37 c CB -0.654 41.873 42.510 0.029 0.000 1.929 37 c HN 0.843 nan 8.230 nan 0.000 0.509 38 G N -0.692 107.761 108.800 -0.578 0.000 2.632 38 G HA2 0.510 4.470 3.960 -0.000 0.000 0.292 38 G HA3 0.510 4.470 3.960 -0.000 0.000 0.292 38 G C -0.786 173.647 174.900 -0.778 0.000 1.465 38 G CA 0.063 44.501 45.100 -1.103 0.000 0.824 38 G HN 0.179 nan 8.290 nan 0.000 0.509 39 T N -1.696 112.546 114.554 -0.520 0.000 2.902 39 T HA 0.624 4.974 4.350 -0.000 0.000 0.280 39 T C 0.514 175.114 174.700 -0.167 0.000 0.992 39 T CA -0.657 61.309 62.100 -0.223 0.000 1.015 39 T CB 1.623 70.418 68.868 -0.122 0.000 1.044 39 T HN 0.701 nan 8.240 nan 0.000 0.520 40 V N 3.405 123.297 119.914 -0.037 0.000 2.720 40 V HA 0.047 4.167 4.120 -0.000 0.000 0.307 40 V C 0.975 177.057 176.094 -0.019 0.000 1.071 40 V CA 0.504 62.803 62.300 -0.001 0.000 1.199 40 V CB -0.601 31.222 31.823 -0.000 0.000 0.900 40 V HN 1.082 nan 8.190 nan 0.000 0.494 41 N N 0.229 118.926 118.700 -0.005 0.000 2.980 41 N HA -0.169 4.571 4.740 -0.000 0.000 0.219 41 N C 0.438 175.950 175.510 0.003 0.000 0.883 41 N CA 1.263 54.303 53.050 -0.017 0.000 1.018 41 N CB -1.158 37.313 38.487 -0.027 0.000 1.041 41 N HN 1.025 nan 8.380 nan 0.000 0.592 42 A N 0.790 123.608 122.820 -0.003 0.000 2.483 42 A HA 0.405 4.724 4.320 -0.000 0.000 0.238 42 A C 0.608 178.264 177.584 0.120 0.000 1.070 42 A CA 0.813 52.836 52.037 -0.023 0.000 0.770 42 A CB 0.227 19.076 19.000 -0.251 0.000 1.008 42 A HN 0.174 nan 8.150 nan 0.000 0.497 43 T N 1.923 116.529 114.554 0.087 0.000 2.771 43 T HA 0.535 4.885 4.350 -0.000 0.000 0.291 43 T C 0.269 175.079 174.700 0.182 0.000 0.954 43 T CA 0.419 62.582 62.100 0.105 0.000 1.045 43 T CB 1.160 70.059 68.868 0.052 0.000 0.917 43 T HN 1.005 nan 8.240 nan 0.000 0.484 44 A N 4.515 127.446 122.820 0.185 0.000 2.292 44 A HA 0.726 5.046 4.320 -0.000 0.000 0.319 44 A C 0.116 177.812 177.584 0.186 0.000 1.206 44 A CA -0.797 51.400 52.037 0.267 0.000 0.835 44 A CB 0.616 19.712 19.000 0.160 0.000 1.164 44 A HN 0.831 nan 8.150 nan 0.000 0.505 45 R N 1.426 122.062 120.500 0.227 0.000 2.686 45 R HA 0.690 5.029 4.340 -0.000 0.000 0.286 45 R C -1.465 174.931 176.300 0.160 0.000 0.969 45 R CA -0.526 55.661 56.100 0.145 0.000 0.898 45 R CB 2.231 32.590 30.300 0.098 0.000 1.183 45 R HN 0.668 nan 8.270 nan 0.000 0.456 46 I N 0.997 121.628 120.570 0.102 0.000 2.447 46 I HA 0.270 4.439 4.170 -0.000 0.000 0.287 46 I C 0.677 176.820 176.117 0.043 0.000 1.023 46 I CA -0.204 61.142 61.300 0.077 0.000 1.083 46 I CB 2.145 40.175 38.000 0.050 0.000 1.245 46 I HN 0.981 nan 8.210 nan 0.000 0.434 47 G N 4.082 112.902 108.800 0.032 0.000 2.179 47 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.257 47 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.257 47 G C 0.988 175.900 174.900 0.020 0.000 1.010 47 G CA 0.498 45.609 45.100 0.019 0.000 0.736 47 G HN 1.522 nan 8.290 nan 0.000 0.513 48 G N -1.904 106.913 108.800 0.028 0.000 2.217 48 G HA2 0.192 4.151 3.960 -0.000 0.000 0.246 48 G HA3 0.192 4.151 3.960 -0.000 0.000 0.246 48 G C 0.751 175.668 174.900 0.027 0.000 0.990 48 G CA 1.232 46.347 45.100 0.025 0.000 0.627 48 G HN 2.323 nan 8.290 nan 0.000 0.522 49 A N 0.325 123.162 122.820 0.029 0.000 2.301 49 A HA 0.764 5.084 4.320 -0.000 0.000 0.312 49 A C 0.525 178.131 177.584 0.036 0.000 1.182 49 A CA -0.006 52.046 52.037 0.026 0.000 0.826 49 A CB 1.449 20.460 19.000 0.019 0.000 1.134 49 A HN 1.135 nan 8.150 nan 0.000 0.501 50 V N 3.136 123.067 119.914 0.029 0.000 2.529 50 V HA 0.124 4.244 4.120 -0.000 0.000 0.292 50 V C 1.365 177.474 176.094 0.024 0.000 1.028 50 V CA 1.002 63.320 62.300 0.031 0.000 1.074 50 V CB 0.934 32.767 31.823 0.018 0.000 0.958 50 V HN 1.023 nan 8.190 nan 0.000 0.481 51 V N 1.811 121.744 119.914 0.031 0.000 3.612 51 V HA 0.802 4.922 4.120 -0.000 0.000 0.268 51 V C 0.659 176.741 176.094 -0.020 0.000 1.365 51 V CA 0.873 63.185 62.300 0.021 0.000 1.044 51 V CB 0.136 31.993 31.823 0.057 0.000 0.820 51 V HN 1.078 nan 8.190 nan 0.000 0.444 52 G N 0.249 109.020 108.800 -0.048 0.000 2.321 52 G HA2 0.522 4.481 3.960 -0.000 0.000 0.296 52 G HA3 0.522 4.481 3.960 -0.000 0.000 0.296 52 G C -0.817 173.998 174.900 -0.142 0.000 1.287 52 G CA 0.264 45.284 45.100 -0.133 0.000 0.846 52 G HN 0.924 nan 8.290 nan 0.000 0.508 53 T N -2.275 112.140 114.554 -0.232 0.000 2.903 53 T HA 0.662 5.012 4.350 -0.000 0.000 0.299 53 T C -1.020 173.492 174.700 -0.313 0.000 1.093 53 T CA -0.668 61.338 62.100 -0.156 0.000 1.002 53 T CB 1.693 70.499 68.868 -0.104 0.000 1.127 53 T HN 0.554 nan 8.240 nan 0.000 0.488 54 F N 1.992 121.752 119.950 -0.318 0.000 2.533 54 F HA 0.467 4.994 4.527 -0.001 0.000 0.378 54 F C 1.586 177.101 175.800 -0.475 0.000 1.070 54 F CA -0.104 57.658 58.000 -0.397 0.000 1.172 54 F CB 0.370 39.229 39.000 -0.235 0.000 1.085 54 F HN 0.932 nan 8.300 nan 0.000 0.552 55 A N 3.457 125.833 122.820 -0.740 0.000 1.935 55 A HA 0.576 4.896 4.320 -0.000 0.000 0.214 55 A C 0.909 178.210 177.584 -0.471 0.000 1.178 55 A CA 1.066 52.640 52.037 -0.771 0.000 0.640 55 A CB -0.138 17.929 19.000 -1.555 0.000 0.825 55 A HN 0.776 nan 8.150 nan 0.000 0.447 56 A N -1.150 121.367 122.820 -0.505 0.000 2.612 56 A HA 0.722 5.041 4.320 -0.000 0.000 0.293 56 A C -0.907 176.639 177.584 -0.062 0.000 1.075 56 A CA -0.368 51.550 52.037 -0.198 0.000 0.680 56 A CB 1.049 19.924 19.000 -0.209 0.000 1.279 56 A HN 1.032 nan 8.150 nan 0.000 0.411 57 R N -1.175 119.419 120.500 0.156 0.000 2.690 57 R HA 0.725 5.065 4.340 -0.000 0.000 0.269 57 R C -2.261 174.225 176.300 0.311 0.000 1.037 57 R CA -0.634 55.628 56.100 0.271 0.000 0.877 57 R CB 1.002 31.448 30.300 0.243 0.000 1.255 57 R HN 0.888 nan 8.270 nan 0.000 0.467 58 V N 2.100 122.221 119.914 0.344 0.000 2.569 58 V HA 0.779 4.899 4.120 -0.000 0.000 0.301 58 V C -1.578 174.739 176.094 0.372 0.000 1.044 58 V CA -0.457 62.021 62.300 0.296 0.000 0.874 58 V CB 1.385 33.358 31.823 0.250 0.000 1.002 58 V HN 0.759 nan 8.190 nan 0.000 0.424 59 F N 7.571 127.606 119.950 0.142 0.000 2.656 59 F HA 0.678 5.205 4.527 -0.000 0.000 0.326 59 F C -2.533 173.334 175.800 0.112 0.000 1.109 59 F CA -0.818 57.269 58.000 0.145 0.000 1.086 59 F CB 1.739 40.838 39.000 0.165 0.000 1.324 59 F HN 0.474 nan 8.300 nan 0.000 0.511 60 P HA 0.599 nan 4.420 nan 0.000 0.342 60 P C 0.687 177.878 177.300 -0.183 0.000 1.369 60 P CA 1.057 63.712 63.100 -0.742 0.000 0.800 60 P CB 0.447 31.741 31.700 -0.678 0.000 1.884 61 G N -0.536 108.193 108.800 -0.117 0.000 4.526 61 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.217 61 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.217 61 G C 0.290 175.206 174.900 0.027 0.000 1.428 61 G CA 0.544 45.624 45.100 -0.034 0.000 0.928 61 G HN 0.712 nan 8.290 nan 0.000 0.639 62 N N 0.115 118.870 118.700 0.092 0.000 3.002 62 N HA 0.592 5.332 4.740 -0.000 0.000 0.331 62 N C -1.621 174.076 175.510 0.313 0.000 1.384 62 N CA -0.305 52.841 53.050 0.160 0.000 0.780 62 N CB 1.595 40.168 38.487 0.143 0.000 1.492 62 N HN 0.227 nan 8.380 nan 0.000 0.608 63 D N 0.274 120.890 120.400 0.361 0.000 2.668 63 D HA 0.195 4.835 4.640 -0.000 0.000 0.247 63 D C -1.536 174.975 176.300 0.351 0.000 1.268 63 D CA -0.351 53.946 54.000 0.495 0.000 0.842 63 D CB 0.230 41.380 40.800 0.583 0.000 1.399 63 D HN 0.594 nan 8.370 nan 0.000 0.530 64 R N 0.495 121.201 120.500 0.345 0.000 2.774 64 R HA 0.979 5.319 4.340 -0.000 0.000 0.272 64 R C -1.447 175.079 176.300 0.377 0.000 1.000 64 R CA -1.183 55.123 56.100 0.344 0.000 0.906 64 R CB 1.736 32.248 30.300 0.353 0.000 1.227 64 R HN 0.094 nan 8.270 nan 0.000 0.468 65 A N 1.154 124.188 122.820 0.356 0.000 2.567 65 A HA 0.623 4.943 4.320 -0.000 0.000 0.291 65 A C -2.252 175.426 177.584 0.157 0.000 1.048 65 A CA -0.735 51.454 52.037 0.253 0.000 0.661 65 A CB 1.532 20.722 19.000 0.316 0.000 1.288 65 A HN 0.855 nan 8.150 nan 0.000 0.424 66 W N 0.751 121.843 121.300 -0.346 0.000 3.138 66 W HA 0.663 5.323 4.660 0.001 0.000 0.331 66 W C -2.368 173.725 176.519 -0.709 0.000 1.166 66 W CA -1.012 56.053 57.345 -0.468 0.000 1.212 66 W CB 0.791 30.042 29.460 -0.350 0.000 1.399 66 W HN 0.593 nan 8.180 nan 0.000 0.514 67 V N 3.206 122.491 119.914 -1.047 0.000 2.370 67 V HA 0.231 4.351 4.120 -0.000 0.000 0.283 67 V C 0.404 175.917 176.094 -0.968 0.000 1.023 67 V CA -0.387 61.116 62.300 -1.329 0.000 0.857 67 V CB 1.216 31.921 31.823 -1.865 0.000 0.985 67 V HN 0.582 nan 8.190 nan 0.000 0.443 68 S N 5.988 121.095 115.700 -0.989 0.000 2.474 68 S HA 0.624 5.094 4.470 -0.000 0.000 0.276 68 S C -0.415 173.981 174.600 -0.341 0.000 1.227 68 S CA -0.454 57.376 58.200 -0.617 0.000 1.050 68 S CB -0.064 62.745 63.200 -0.652 0.000 0.939 68 S HN 0.500 nan 8.310 nan 0.000 0.490 69 L N 3.632 124.756 121.223 -0.165 0.000 2.358 69 L HA 0.541 4.881 4.340 -0.000 0.000 0.268 69 L C 0.958 177.798 176.870 -0.049 0.000 1.032 69 L CA -1.087 53.694 54.840 -0.099 0.000 0.805 69 L CB 1.391 43.432 42.059 -0.030 0.000 1.253 69 L HN 0.643 nan 8.230 nan 0.000 0.452 70 T N -2.920 111.614 114.554 -0.034 0.000 2.899 70 T HA 0.073 4.422 4.350 -0.000 0.000 0.295 70 T C 1.150 175.848 174.700 -0.004 0.000 1.033 70 T CA -0.198 61.890 62.100 -0.019 0.000 1.084 70 T CB 1.139 69.998 68.868 -0.016 0.000 0.979 70 T HN 0.723 nan 8.240 nan 0.000 0.532 71 S N 1.077 116.776 115.700 -0.001 0.000 2.493 71 S HA -0.063 4.407 4.470 -0.000 0.000 0.243 71 S C 2.099 176.702 174.600 0.004 0.000 0.991 71 S CA 0.384 58.587 58.200 0.005 0.000 0.957 71 S CB -0.840 62.362 63.200 0.004 0.000 0.756 71 S HN 1.006 nan 8.310 nan 0.000 0.521 72 A N 0.631 123.452 122.820 0.002 0.000 2.067 72 A HA 0.131 4.451 4.320 -0.000 0.000 0.217 72 A C 1.251 178.837 177.584 0.003 0.000 1.156 72 A CA 0.235 52.273 52.037 0.002 0.000 0.683 72 A CB -0.200 18.800 19.000 0.001 0.000 0.808 72 A HN 0.457 nan 8.150 nan 0.000 0.455 73 Q N 0.539 120.344 119.800 0.007 0.000 2.421 73 Q HA 0.243 4.583 4.340 -0.000 0.000 0.255 73 Q C -0.682 175.322 176.000 0.008 0.000 1.013 73 Q CA 0.569 56.379 55.803 0.011 0.000 0.895 73 Q CB 0.191 28.943 28.738 0.025 0.000 1.271 73 Q HN 0.202 nan 8.270 nan 0.000 0.460 74 T N 2.735 117.289 114.554 0.001 0.000 2.801 74 T HA 0.435 4.785 4.350 -0.000 0.000 0.306 74 T C 0.268 174.961 174.700 -0.011 0.000 1.020 74 T CA -0.518 61.577 62.100 -0.008 0.000 0.948 74 T CB 0.182 69.038 68.868 -0.020 0.000 0.962 74 T HN 0.247 nan 8.240 nan 0.000 0.465 75 L N 4.591 125.814 121.223 -0.000 0.000 2.367 75 L HA 0.491 4.831 4.340 -0.000 0.000 0.275 75 L C -0.203 176.655 176.870 -0.021 0.000 1.129 75 L CA -0.428 54.415 54.840 0.005 0.000 0.839 75 L CB 0.459 42.534 42.059 0.026 0.000 1.133 75 L HN 0.391 nan 8.230 nan 0.000 0.453 76 L N 5.488 126.688 121.223 -0.039 0.000 2.381 76 L HA 0.445 4.785 4.340 -0.000 0.000 0.268 76 L C -2.153 174.685 176.870 -0.053 0.000 0.997 76 L CA -1.635 53.158 54.840 -0.079 0.000 0.818 76 L CB 2.755 44.721 42.059 -0.155 0.000 1.310 76 L HN 0.382 nan 8.230 nan 0.000 0.416 77 P HA 0.244 nan 4.420 nan 0.000 0.220 77 P C -0.980 176.324 177.300 0.006 0.000 1.806 77 P CA -0.139 62.967 63.100 0.010 0.000 0.976 77 P CB -0.055 31.654 31.700 0.016 0.000 1.952 78 R N -0.393 120.096 120.500 -0.019 0.000 2.817 78 R HA 0.766 5.106 4.340 -0.000 0.000 0.268 78 R C -1.182 175.150 176.300 0.052 0.000 1.027 78 R CA -1.200 54.892 56.100 -0.014 0.000 0.928 78 R CB 1.961 32.064 30.300 -0.328 0.000 1.228 78 R HN -0.145 nan 8.270 nan 0.000 0.469 79 V N 1.130 121.113 119.914 0.115 0.000 2.577 79 V HA 0.490 4.609 4.120 -0.000 0.000 0.303 79 V C -0.271 175.891 176.094 0.113 0.000 1.042 79 V CA -0.922 61.431 62.300 0.089 0.000 0.872 79 V CB 1.780 33.701 31.823 0.163 0.000 0.998 79 V HN 0.972 nan 8.190 nan 0.000 0.423 80 A N 3.771 126.627 122.820 0.059 0.000 2.498 80 A HA 0.542 4.862 4.320 -0.000 0.000 0.239 80 A C 0.221 177.834 177.584 0.048 0.000 1.068 80 A CA 0.284 52.359 52.037 0.064 0.000 0.766 80 A CB -0.055 18.959 19.000 0.023 0.000 1.003 80 A HN 0.870 nan 8.150 nan 0.000 0.497 81 N N 0.749 119.422 118.700 -0.046 0.000 2.701 81 N HA 0.453 5.192 4.740 -0.000 0.000 0.258 81 N C 0.295 175.717 175.510 -0.148 0.000 1.262 81 N CA 1.043 53.947 53.050 -0.242 0.000 0.780 81 N CB 0.478 38.565 38.487 -0.668 0.000 1.380 81 N HN 1.593 nan 8.380 nan 0.000 0.548 82 G N 2.078 110.843 108.800 -0.059 0.000 2.574 82 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.286 82 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.286 82 G C 0.957 175.839 174.900 -0.031 0.000 1.212 82 G CA 0.706 45.780 45.100 -0.043 0.000 0.979 82 G HN 1.220 nan 8.290 nan 0.000 0.557 83 S N -0.059 115.619 115.700 -0.036 0.000 2.522 83 S HA 0.344 4.814 4.470 -0.000 0.000 0.227 83 S C 1.522 176.116 174.600 -0.010 0.000 0.986 83 S CA 1.509 59.699 58.200 -0.017 0.000 0.929 83 S CB -0.339 62.848 63.200 -0.023 0.000 0.769 83 S HN 2.025 nan 8.310 nan 0.000 0.529 84 S N 0.863 116.528 115.700 -0.059 0.000 2.589 84 S HA 0.856 5.325 4.470 -0.000 0.000 0.272 84 S C -0.402 174.197 174.600 -0.002 0.000 1.096 84 S CA -0.760 57.370 58.200 -0.117 0.000 0.985 84 S CB 0.196 63.234 63.200 -0.270 0.000 1.278 84 S HN 0.863 nan 8.310 nan 0.000 0.528 85 F N -2.541 117.341 119.950 -0.114 0.000 2.770 85 F HA 0.731 5.258 4.527 -0.000 0.000 0.313 85 F C -1.928 173.809 175.800 -0.106 0.000 1.154 85 F CA -1.470 56.464 58.000 -0.109 0.000 0.923 85 F CB 0.815 39.779 39.000 -0.058 0.000 1.301 85 F HN 0.403 nan 8.300 nan 0.000 0.449 86 V N 1.352 121.397 119.914 0.217 0.000 2.435 86 V HA 0.513 4.633 4.120 -0.000 0.000 0.290 86 V C -0.135 176.149 176.094 0.316 0.000 1.030 86 V CA -0.547 61.844 62.300 0.151 0.000 0.881 86 V CB 1.623 33.515 31.823 0.115 0.000 0.983 86 V HN 0.917 nan 8.190 nan 0.000 0.445 87 T N 4.318 119.033 114.554 0.267 0.000 2.832 87 T HA 0.288 4.638 4.350 -0.000 0.000 0.296 87 T C 0.050 174.844 174.700 0.156 0.000 0.968 87 T CA -0.155 62.091 62.100 0.243 0.000 1.107 87 T CB 1.089 70.081 68.868 0.206 0.000 0.916 87 T HN 0.389 nan 8.240 nan 0.000 0.517 88 V N 6.186 126.182 119.914 0.137 0.000 2.405 88 V HA 0.174 4.294 4.120 -0.000 0.000 0.264 88 V C 1.403 177.528 176.094 0.053 0.000 1.048 88 V CA -0.024 62.337 62.300 0.103 0.000 0.966 88 V CB 0.413 32.305 31.823 0.116 0.000 1.015 88 V HN 0.819 nan 8.190 nan 0.000 0.477 89 R N 3.443 123.964 120.500 0.036 0.000 2.282 89 R HA 0.444 4.784 4.340 -0.000 0.000 0.195 89 R C 0.817 177.114 176.300 -0.004 0.000 0.909 89 R CA 0.597 56.709 56.100 0.020 0.000 1.039 89 R CB 0.933 31.249 30.300 0.027 0.000 1.015 89 R HN 0.783 nan 8.270 nan 0.000 0.513 90 G N 0.141 108.925 108.800 -0.028 0.000 2.341 90 G HA2 0.092 4.051 3.960 -0.000 0.000 0.299 90 G HA3 0.092 4.051 3.960 -0.000 0.000 0.299 90 G C -0.922 173.926 174.900 -0.086 0.000 1.274 90 G CA -0.157 44.915 45.100 -0.047 0.000 0.853 90 G HN -0.003 nan 8.290 nan 0.000 0.493 91 S N -0.961 114.692 115.700 -0.078 0.000 2.835 91 S HA 0.378 4.848 4.470 -0.000 0.000 0.248 91 S C 0.057 174.632 174.600 -0.041 0.000 1.070 91 S CA 0.105 58.249 58.200 -0.094 0.000 1.090 91 S CB 0.454 63.584 63.200 -0.117 0.000 0.978 91 S HN 0.676 nan 8.310 nan 0.000 0.510 92 T N 3.077 117.619 114.554 -0.019 0.000 2.769 92 T HA 0.155 4.504 4.350 -0.000 0.000 0.293 92 T C 0.015 174.728 174.700 0.022 0.000 0.931 92 T CA 0.092 62.193 62.100 0.002 0.000 1.139 92 T CB 0.541 69.413 68.868 0.007 0.000 0.881 92 T HN 0.576 nan 8.240 nan 0.000 0.532 93 E N 2.348 122.567 120.200 0.032 0.000 2.366 93 E HA 0.362 4.712 4.350 -0.000 0.000 0.266 93 E C 0.050 176.687 176.600 0.063 0.000 1.015 93 E CA -0.653 55.783 56.400 0.060 0.000 0.906 93 E CB 0.448 30.182 29.700 0.057 0.000 0.979 93 E HN 0.721 nan 8.360 nan 0.000 0.443 94 A N 3.542 126.415 122.820 0.089 0.000 2.302 94 A HA 0.596 4.916 4.320 -0.000 0.000 0.285 94 A C -0.010 177.621 177.584 0.078 0.000 1.105 94 A CA 0.006 52.092 52.037 0.083 0.000 0.816 94 A CB 0.993 20.054 19.000 0.103 0.000 1.067 94 A HN 0.790 nan 8.150 nan 0.000 0.489 95 A N 0.709 123.565 122.820 0.061 0.000 2.346 95 A HA 0.511 4.831 4.320 -0.000 0.000 0.252 95 A C 0.335 177.952 177.584 0.055 0.000 1.089 95 A CA -0.333 51.733 52.037 0.048 0.000 0.797 95 A CB -0.114 18.907 19.000 0.036 0.000 1.047 95 A HN 1.117 nan 8.150 nan 0.000 0.494 96 V N 0.884 120.821 119.914 0.038 0.000 2.673 96 V HA 0.413 4.533 4.120 -0.000 0.000 0.303 96 V C 1.594 177.715 176.094 0.045 0.000 1.046 96 V CA 1.780 64.102 62.300 0.037 0.000 1.126 96 V CB 0.148 31.981 31.823 0.016 0.000 0.934 96 V HN 1.926 nan 8.190 nan 0.000 0.487 97 G N 3.418 112.252 108.800 0.057 0.000 2.213 97 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.236 97 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.236 97 G C 0.433 175.372 174.900 0.066 0.000 0.991 97 G CA 0.149 45.282 45.100 0.056 0.000 0.629 97 G HN 1.497 nan 8.290 nan 0.000 0.517 98 A N 0.481 123.347 122.820 0.078 0.000 2.407 98 A HA 0.805 5.125 4.320 -0.000 0.000 0.248 98 A C 0.935 178.580 177.584 0.101 0.000 1.082 98 A CA 1.015 53.101 52.037 0.083 0.000 0.785 98 A CB 0.502 19.554 19.000 0.087 0.000 1.020 98 A HN 2.089 nan 8.150 nan 0.000 0.489 99 A N 1.369 124.241 122.820 0.087 0.000 2.450 99 A HA 0.525 4.845 4.320 -0.000 0.000 0.255 99 A C -0.030 177.616 177.584 0.103 0.000 1.096 99 A CA -0.056 52.033 52.037 0.087 0.000 0.778 99 A CB 0.184 19.224 19.000 0.065 0.000 1.031 99 A HN 1.897 nan 8.150 nan 0.000 0.494 100 V N 2.741 122.723 119.914 0.114 0.000 3.049 100 V HA 0.625 4.744 4.120 -0.000 0.000 0.309 100 V C -0.779 175.296 176.094 -0.030 0.000 1.148 100 V CA -0.487 61.883 62.300 0.116 0.000 0.990 100 V CB 1.934 33.926 31.823 0.282 0.000 1.039 100 V HN 1.164 nan 8.190 nan 0.000 0.430 101 c N 4.482 122.976 118.600 -0.177 0.000 2.889 101 c HA 0.918 5.488 4.570 -0.000 0.000 0.307 101 c C -0.374 173.256 174.090 -0.766 0.000 1.251 101 c CA -0.932 55.074 56.329 -0.538 0.000 1.593 101 c CB 1.888 43.973 42.510 -0.709 0.000 2.104 101 c HN 1.077 nan 8.230 nan 0.000 0.476 102 R N 0.456 120.324 120.500 -1.054 0.000 2.837 102 R HA 0.866 5.206 4.340 -0.000 0.000 0.271 102 R C -0.991 174.886 176.300 -0.704 0.000 0.993 102 R CA -0.285 55.193 56.100 -1.037 0.000 0.931 102 R CB 1.558 30.815 30.300 -1.738 0.000 1.206 102 R HN 0.583 nan 8.270 nan 0.000 0.474 103 S N -0.112 115.342 115.700 -0.410 0.000 2.521 103 S HA 0.866 5.335 4.470 -0.000 0.000 0.295 103 S C -0.926 173.586 174.600 -0.147 0.000 1.098 103 S CA -0.257 57.841 58.200 -0.171 0.000 0.999 103 S CB 1.629 64.835 63.200 0.009 0.000 1.034 103 S HN 0.944 nan 8.310 nan 0.000 0.483 104 G N 2.355 111.100 108.800 -0.092 0.000 2.646 104 G HA2 0.428 4.387 3.960 -0.000 0.000 0.291 104 G HA3 0.428 4.387 3.960 -0.000 0.000 0.291 104 G C -0.101 174.772 174.900 -0.045 0.000 1.445 104 G CA -0.795 44.264 45.100 -0.068 0.000 0.814 104 G HN 0.716 nan 8.290 nan 0.000 0.495 105 R N -0.897 119.578 120.500 -0.042 0.000 2.285 105 R HA 0.110 4.450 4.340 -0.000 0.000 0.213 105 R C 1.453 177.736 176.300 -0.029 0.000 1.068 105 R CA 2.215 58.293 56.100 -0.035 0.000 1.004 105 R CB -0.673 29.602 30.300 -0.042 0.000 0.873 105 R HN 0.359 nan 8.270 nan 0.000 0.467 106 T N -0.331 114.206 114.554 -0.029 0.000 2.990 106 T HA -0.030 4.320 4.350 -0.000 0.000 0.237 106 T C 1.528 176.215 174.700 -0.020 0.000 1.009 106 T CA 1.394 63.480 62.100 -0.022 0.000 1.195 106 T CB -0.069 68.788 68.868 -0.018 0.000 0.885 106 T HN 0.556 nan 8.240 nan 0.000 0.424 107 T N -0.680 113.857 114.554 -0.027 0.000 3.086 107 T HA 0.502 4.852 4.350 -0.000 0.000 0.250 107 T C 1.379 176.061 174.700 -0.030 0.000 1.074 107 T CA 0.562 62.644 62.100 -0.029 0.000 0.988 107 T CB -0.234 68.611 68.868 -0.039 0.000 0.988 107 T HN 0.610 nan 8.240 nan 0.000 0.530 108 G N 1.428 110.212 108.800 -0.026 0.000 2.528 108 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.262 108 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.262 108 G C -0.563 174.339 174.900 0.004 0.000 1.200 108 G CA -0.098 45.004 45.100 0.003 0.000 0.951 108 G HN 0.613 nan 8.290 nan 0.000 0.566 109 Y N 3.155 123.402 120.300 -0.089 0.000 2.383 109 Y HA 0.599 5.148 4.550 -0.001 0.000 0.344 109 Y C 0.361 176.193 175.900 -0.113 0.000 0.986 109 Y CA -0.145 57.889 58.100 -0.110 0.000 1.175 109 Y CB 0.776 39.188 38.460 -0.080 0.000 1.152 109 Y HN 0.473 nan 8.280 nan 0.000 0.511 110 Q N 4.999 124.542 119.800 -0.428 0.000 2.372 110 Q HA 0.488 4.828 4.340 -0.000 0.000 0.273 110 Q C -1.167 174.574 176.000 -0.432 0.000 1.078 110 Q CA -0.592 55.024 55.803 -0.311 0.000 0.806 110 Q CB 2.315 30.909 28.738 -0.239 0.000 1.332 110 Q HN 0.682 nan 8.270 nan 0.000 0.435 111 c N 0.224 118.683 118.600 -0.235 0.000 2.562 111 c HA 1.034 5.603 4.570 -0.000 0.000 0.332 111 c C 0.777 174.819 174.090 -0.080 0.000 1.201 111 c CA -0.252 55.966 56.329 -0.185 0.000 1.803 111 c CB 1.630 44.091 42.510 -0.081 0.000 2.328 111 c HN 1.037 nan 8.230 nan 0.000 0.500 112 G N 0.508 109.296 108.800 -0.020 0.000 2.500 112 G HA2 0.722 4.682 3.960 -0.000 0.000 0.299 112 G HA3 0.722 4.682 3.960 -0.000 0.000 0.299 112 G C -1.000 173.963 174.900 0.104 0.000 1.242 112 G CA 0.326 45.459 45.100 0.055 0.000 0.859 112 G HN 0.930 nan 8.290 nan 0.000 0.481 113 T N -1.808 112.831 114.554 0.142 0.000 2.916 113 T HA 0.718 5.068 4.350 -0.000 0.000 0.292 113 T C -0.227 174.593 174.700 0.199 0.000 1.064 113 T CA -0.664 61.527 62.100 0.151 0.000 1.011 113 T CB 1.726 70.655 68.868 0.101 0.000 1.152 113 T HN 0.546 nan 8.240 nan 0.000 0.510 114 I N 2.512 123.195 120.570 0.190 0.000 2.471 114 I HA 0.194 4.363 4.170 -0.000 0.000 0.286 114 I C 1.646 177.818 176.117 0.093 0.000 1.079 114 I CA -0.191 61.211 61.300 0.170 0.000 1.398 114 I CB 1.415 39.509 38.000 0.158 0.000 1.403 114 I HN 1.060 nan 8.210 nan 0.000 0.530 115 T N 1.811 116.400 114.554 0.059 0.000 2.971 115 T HA 0.553 4.903 4.350 -0.000 0.000 0.252 115 T C 0.295 174.993 174.700 -0.004 0.000 1.022 115 T CA 0.032 62.151 62.100 0.032 0.000 0.980 115 T CB 0.568 69.460 68.868 0.040 0.000 1.044 115 T HN 0.667 nan 8.240 nan 0.000 0.501 116 A N 0.358 123.154 122.820 -0.038 0.000 2.605 116 A HA 0.711 5.031 4.320 -0.000 0.000 0.294 116 A C -1.617 175.896 177.584 -0.118 0.000 1.062 116 A CA -1.080 50.918 52.037 -0.064 0.000 0.682 116 A CB 1.389 20.352 19.000 -0.062 0.000 1.278 116 A HN 0.207 nan 8.150 nan 0.000 0.410 117 K N 0.516 120.852 120.400 -0.106 0.000 2.400 117 K HA 0.550 4.869 4.320 -0.000 0.000 0.246 117 K C -0.057 176.473 176.600 -0.118 0.000 0.995 117 K CA -0.815 55.390 56.287 -0.136 0.000 0.840 117 K CB 1.758 34.200 32.500 -0.097 0.000 1.293 117 K HN 0.910 nan 8.250 nan 0.000 0.445 118 N N 0.711 119.333 118.700 -0.130 0.000 2.738 118 N HA -0.169 4.571 4.740 -0.000 0.000 0.249 118 N C -1.183 174.265 175.510 -0.104 0.000 1.047 118 N CA -0.264 52.724 53.050 -0.103 0.000 0.707 118 N CB -0.428 38.015 38.487 -0.073 0.000 0.937 118 N HN 0.163 nan 8.380 nan 0.000 0.545 119 V N 1.320 121.155 119.914 -0.132 0.000 2.546 119 V HA 0.257 4.377 4.120 -0.000 0.000 0.284 119 V C 0.859 176.875 176.094 -0.131 0.000 1.050 119 V CA 0.040 62.264 62.300 -0.127 0.000 0.981 119 V CB 1.682 33.418 31.823 -0.145 0.000 0.990 119 V HN 0.177 nan 8.190 nan 0.000 0.474 120 T N 4.519 118.998 114.554 -0.125 0.000 2.749 120 T HA 0.628 4.978 4.350 -0.000 0.000 0.287 120 T C 0.067 174.650 174.700 -0.195 0.000 0.970 120 T CA -0.191 61.823 62.100 -0.143 0.000 0.980 120 T CB 1.243 70.045 68.868 -0.110 0.000 0.924 120 T HN 0.914 nan 8.240 nan 0.000 0.456 121 A N 3.324 125.957 122.820 -0.312 0.000 2.292 121 A HA 0.571 4.891 4.320 -0.000 0.000 0.319 121 A C 0.376 177.676 177.584 -0.474 0.000 1.206 121 A CA -0.807 50.945 52.037 -0.476 0.000 0.835 121 A CB 0.316 18.784 19.000 -0.886 0.000 1.164 121 A HN 0.685 nan 8.150 nan 0.000 0.505 122 N N 2.074 120.604 118.700 -0.283 0.000 3.245 122 N HA 0.207 4.947 4.740 -0.000 0.000 0.296 122 N C -1.078 174.411 175.510 -0.035 0.000 1.254 122 N CA -0.045 52.919 53.050 -0.142 0.000 1.190 122 N CB -0.579 37.865 38.487 -0.071 0.000 1.460 122 N HN 0.493 nan 8.380 nan 0.000 0.538 123 Y N 0.493 120.794 120.300 0.002 0.000 2.457 123 Y HA 0.167 4.717 4.550 0.000 0.000 0.341 123 Y C 1.750 177.656 175.900 0.011 0.000 1.240 123 Y CA -0.677 57.439 58.100 0.028 0.000 1.437 123 Y CB 0.291 38.802 38.460 0.085 0.000 1.328 123 Y HN 0.392 nan 8.280 nan 0.000 0.588 124 A N 1.936 124.879 122.820 0.205 0.000 1.948 124 A HA -0.235 4.084 4.320 -0.000 0.000 0.220 124 A C 1.828 179.462 177.584 0.084 0.000 1.177 124 A CA 2.067 54.169 52.037 0.107 0.000 0.636 124 A CB -0.525 18.523 19.000 0.080 0.000 0.815 124 A HN 0.851 nan 8.150 nan 0.000 0.449 125 E N -1.337 118.928 120.200 0.108 0.000 2.347 125 E HA 0.362 4.712 4.350 -0.000 0.000 0.196 125 E C 0.892 177.464 176.600 -0.046 0.000 1.008 125 E CA 0.767 57.192 56.400 0.042 0.000 0.852 125 E CB 0.020 29.773 29.700 0.088 0.000 0.783 125 E HN 0.763 nan 8.360 nan 0.000 0.505 126 G N -0.673 108.111 108.800 -0.027 0.000 2.333 126 G HA2 0.346 4.306 3.960 -0.000 0.000 0.330 126 G HA3 0.346 4.306 3.960 -0.000 0.000 0.330 126 G C -1.071 173.785 174.900 -0.073 0.000 1.465 126 G CA -0.729 44.330 45.100 -0.069 0.000 0.996 126 G HN 0.253 nan 8.290 nan 0.000 0.655 127 A N -0.644 122.124 122.820 -0.087 0.000 2.483 127 A HA 0.631 4.951 4.320 -0.000 0.000 0.238 127 A C 0.313 177.825 177.584 -0.120 0.000 1.070 127 A CA 0.203 52.169 52.037 -0.118 0.000 0.770 127 A CB 0.771 19.711 19.000 -0.101 0.000 1.008 127 A HN 1.785 nan 8.150 nan 0.000 0.497 128 V N 3.962 123.785 119.914 -0.151 0.000 2.483 128 V HA 0.386 4.506 4.120 -0.000 0.000 0.297 128 V C 0.180 176.217 176.094 -0.095 0.000 1.027 128 V CA -0.530 61.731 62.300 -0.064 0.000 0.855 128 V CB 1.450 33.328 31.823 0.092 0.000 0.995 128 V HN 1.040 nan 8.190 nan 0.000 0.424 129 R N 2.410 122.877 120.500 -0.055 0.000 2.691 129 R HA 0.702 5.041 4.340 -0.000 0.000 0.259 129 R C 1.137 177.407 176.300 -0.050 0.000 1.048 129 R CA -0.159 55.902 56.100 -0.064 0.000 1.086 129 R CB 1.019 31.287 30.300 -0.054 0.000 1.166 129 R HN 1.005 nan 8.270 nan 0.000 0.526 130 G N 0.456 109.216 108.800 -0.068 0.000 2.155 130 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.257 130 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.257 130 G C 0.023 174.858 174.900 -0.107 0.000 0.983 130 G CA 0.024 45.081 45.100 -0.072 0.000 0.676 130 G HN 0.303 nan 8.290 nan 0.000 0.528 131 L N 0.451 121.594 121.223 -0.133 0.000 2.453 131 L HA 0.537 4.876 4.340 -0.000 0.000 0.261 131 L C 0.877 177.539 176.870 -0.348 0.000 1.179 131 L CA -0.239 54.475 54.840 -0.211 0.000 0.813 131 L CB 0.943 42.908 42.059 -0.156 0.000 1.110 131 L HN 0.098 nan 8.230 nan 0.000 0.466 132 T N 1.292 115.453 114.554 -0.656 0.000 2.824 132 T HA 0.266 4.616 4.350 -0.000 0.000 0.280 132 T C -0.481 173.752 174.700 -0.777 0.000 0.995 132 T CA -0.452 61.160 62.100 -0.814 0.000 1.009 132 T CB 1.512 69.575 68.868 -1.341 0.000 0.955 132 T HN 0.493 nan 8.240 nan 0.000 0.452 133 Q N 1.522 121.071 119.800 -0.418 0.000 2.282 133 Q HA 0.656 4.996 4.340 -0.000 0.000 0.260 133 Q C -0.471 175.467 176.000 -0.102 0.000 0.964 133 Q CA -0.720 54.944 55.803 -0.231 0.000 0.880 133 Q CB 1.229 29.899 28.738 -0.114 0.000 1.286 133 Q HN 0.865 nan 8.270 nan 0.000 0.445 134 G N 1.683 110.504 108.800 0.035 0.000 2.730 134 G HA2 0.301 4.261 3.960 -0.000 0.000 0.289 134 G HA3 0.301 4.261 3.960 -0.000 0.000 0.289 134 G C -0.555 174.525 174.900 0.301 0.000 1.341 134 G CA -0.809 44.452 45.100 0.267 0.000 0.932 134 G HN 0.798 nan 8.290 nan 0.000 0.481 135 N N -1.100 117.764 118.700 0.274 0.000 2.235 135 N HA 0.375 5.115 4.740 -0.000 0.000 0.231 135 N C 0.459 176.065 175.510 0.159 0.000 1.177 135 N CA 0.091 53.253 53.050 0.188 0.000 0.874 135 N CB 0.835 39.393 38.487 0.117 0.000 1.097 135 N HN 0.611 nan 8.380 nan 0.000 0.518 136 A N 0.503 123.438 122.820 0.192 0.000 2.407 136 A HA 0.460 4.780 4.320 -0.000 0.000 0.248 136 A C 0.940 178.550 177.584 0.043 0.000 1.082 136 A CA -0.527 51.521 52.037 0.018 0.000 0.785 136 A CB -0.111 18.763 19.000 -0.210 0.000 1.020 136 A HN 0.656 nan 8.150 nan 0.000 0.489 137 c N 1.983 120.579 118.600 -0.007 0.000 2.500 137 c HA 0.867 5.437 4.570 -0.000 0.000 0.367 137 c C 0.150 174.237 174.090 -0.005 0.000 1.283 137 c CA -0.407 55.934 56.329 0.020 0.000 2.456 137 c CB -0.407 42.109 42.510 0.011 0.000 2.457 137 c HN 1.066 nan 8.230 nan 0.000 0.632 138 M N 1.525 121.147 119.600 0.036 0.000 3.008 138 M HA 0.878 5.358 4.480 -0.000 0.000 0.271 138 M C -0.486 175.837 176.300 0.040 0.000 1.265 138 M CA -0.170 55.151 55.300 0.034 0.000 0.817 138 M CB 1.624 34.292 32.600 0.114 0.000 1.638 138 M HN 1.163 nan 8.290 nan 0.000 0.479 139 G N 0.123 108.944 108.800 0.035 0.000 2.623 139 G HA2 0.587 4.547 3.960 -0.000 0.000 0.290 139 G HA3 0.587 4.547 3.960 -0.000 0.000 0.290 139 G C -1.784 173.132 174.900 0.026 0.000 1.437 139 G CA -1.246 43.870 45.100 0.028 0.000 0.798 139 G HN 0.800 nan 8.290 nan 0.000 0.488 140 R N -0.288 120.221 120.500 0.016 0.000 2.504 140 R HA 0.353 4.693 4.340 -0.000 0.000 0.291 140 R C 1.403 177.701 176.300 -0.002 0.000 0.974 140 R CA 1.857 57.961 56.100 0.007 0.000 1.077 140 R CB 0.396 30.693 30.300 -0.005 0.000 0.926 140 R HN 1.583 nan 8.270 nan 0.000 0.407 141 G N 2.421 111.219 108.800 -0.003 0.000 2.307 141 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.210 141 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.210 141 G C 0.492 175.378 174.900 -0.024 0.000 1.005 141 G CA 0.020 45.103 45.100 -0.029 0.000 0.634 141 G HN 0.605 nan 8.290 nan 0.000 0.496 142 D N 1.522 121.925 120.400 0.006 0.000 2.347 142 D HA 0.185 4.824 4.640 -0.000 0.000 0.215 142 D C 1.354 177.690 176.300 0.060 0.000 0.976 142 D CA 0.845 54.853 54.000 0.013 0.000 0.884 142 D CB 0.030 40.840 40.800 0.016 0.000 0.915 142 D HN 0.409 nan 8.370 nan 0.000 0.526 143 S N -0.406 115.345 115.700 0.086 0.000 2.563 143 S HA 0.302 4.771 4.470 -0.000 0.000 0.294 143 S C 1.610 176.258 174.600 0.080 0.000 1.279 143 S CA 0.580 58.862 58.200 0.137 0.000 1.069 143 S CB 0.969 64.304 63.200 0.224 0.000 0.828 143 S HN 0.446 nan 8.310 nan 0.000 0.497 144 G N 2.239 111.115 108.800 0.126 0.000 2.225 144 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.254 144 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.254 144 G C 0.446 175.420 174.900 0.124 0.000 0.988 144 G CA -0.107 45.081 45.100 0.146 0.000 0.625 144 G HN 1.160 nan 8.290 nan 0.000 0.527 145 G N 0.386 109.238 108.800 0.086 0.000 2.636 145 G HA2 0.525 4.485 3.960 -0.000 0.000 0.246 145 G HA3 0.525 4.485 3.960 -0.000 0.000 0.246 145 G C 0.562 175.428 174.900 -0.056 0.000 1.216 145 G CA 0.789 45.874 45.100 -0.025 0.000 0.854 145 G HN 1.194 nan 8.290 nan 0.000 0.572 146 S N -0.642 114.890 115.700 -0.280 0.000 2.562 146 S HA 0.228 4.697 4.470 -0.000 0.000 0.281 146 S C -1.097 173.424 174.600 -0.132 0.000 1.333 146 S CA -0.026 57.939 58.200 -0.392 0.000 1.052 146 S CB 0.809 63.591 63.200 -0.697 0.000 0.884 146 S HN 0.502 nan 8.310 nan 0.000 0.506 147 W N 1.871 123.116 121.300 -0.092 0.000 2.619 147 W HA 0.736 5.396 4.660 -0.001 0.000 0.327 147 W C -0.351 176.143 176.519 -0.040 0.000 1.027 147 W CA -0.487 56.714 57.345 -0.240 0.000 1.233 147 W CB 1.127 30.129 29.460 -0.764 0.000 1.370 147 W HN 0.586 nan 8.180 nan 0.000 0.453 148 I N 2.750 123.394 120.570 0.123 0.000 2.913 148 I HA 0.470 4.640 4.170 -0.000 0.000 0.302 148 I C 0.364 176.547 176.117 0.110 0.000 1.246 148 I CA -0.627 60.773 61.300 0.166 0.000 1.010 148 I CB 2.002 40.154 38.000 0.253 0.000 1.259 148 I HN 0.389 nan 8.210 nan 0.000 0.434 149 T N 1.354 115.974 114.554 0.111 0.000 2.788 149 T HA 0.225 4.575 4.350 -0.000 0.000 0.280 149 T C 0.897 175.663 174.700 0.110 0.000 0.984 149 T CA -0.213 61.947 62.100 0.100 0.000 0.972 149 T CB 1.368 70.288 68.868 0.086 0.000 1.039 149 T HN 0.551 nan 8.240 nan 0.000 0.530 150 S N 0.198 115.956 115.700 0.096 0.000 2.402 150 S HA 0.075 4.544 4.470 -0.000 0.000 0.229 150 S C 2.051 176.696 174.600 0.075 0.000 1.021 150 S CA 0.728 58.986 58.200 0.096 0.000 0.974 150 S CB -0.768 62.476 63.200 0.075 0.000 0.800 150 S HN 0.884 nan 8.310 nan 0.000 0.484 151 A N 0.176 123.035 122.820 0.064 0.000 2.327 151 A HA 0.511 4.831 4.320 -0.000 0.000 0.228 151 A C 1.387 179.005 177.584 0.057 0.000 1.275 151 A CA 0.554 52.621 52.037 0.051 0.000 0.875 151 A CB -0.857 18.167 19.000 0.040 0.000 0.925 151 A HN 0.786 nan 8.150 nan 0.000 0.493 152 G N -0.984 107.863 108.800 0.078 0.000 2.147 152 G HA2 -0.202 3.757 3.960 -0.000 0.000 0.244 152 G HA3 -0.202 3.757 3.960 -0.000 0.000 0.244 152 G C -0.152 174.785 174.900 0.061 0.000 1.005 152 G CA 0.046 45.198 45.100 0.087 0.000 0.713 152 G HN 0.452 nan 8.290 nan 0.000 0.515 153 Q N 0.146 119.977 119.800 0.051 0.000 2.349 153 Q HA 0.621 4.961 4.340 -0.000 0.000 0.254 153 Q C 0.590 176.590 176.000 -0.000 0.000 0.980 153 Q CA 0.350 56.162 55.803 0.014 0.000 0.924 153 Q CB 1.378 30.130 28.738 0.023 0.000 1.209 153 Q HN 0.848 nan 8.270 nan 0.000 0.445 154 A N 3.270 126.023 122.820 -0.111 0.000 2.492 154 A HA 0.064 4.383 4.320 -0.000 0.000 0.254 154 A C 0.835 178.336 177.584 -0.138 0.000 1.091 154 A CA 0.067 51.943 52.037 -0.269 0.000 0.768 154 A CB 0.353 18.787 19.000 -0.943 0.000 1.028 154 A HN 0.609 nan 8.150 nan 0.000 0.498 155 Q N 1.471 121.275 119.800 0.007 0.000 2.387 155 Q HA 0.302 4.641 4.340 -0.000 0.000 0.212 155 Q C 0.948 177.019 176.000 0.118 0.000 0.925 155 Q CA 1.269 57.101 55.803 0.048 0.000 0.901 155 Q CB 0.635 29.362 28.738 -0.018 0.000 1.020 155 Q HN 1.116 nan 8.270 nan 0.000 0.545 156 G N -0.159 108.716 108.800 0.125 0.000 2.325 156 G HA2 0.382 4.342 3.960 -0.000 0.000 0.295 156 G HA3 0.382 4.342 3.960 -0.000 0.000 0.295 156 G C -1.651 173.479 174.900 0.383 0.000 1.274 156 G CA -0.175 45.105 45.100 0.299 0.000 0.857 156 G HN 0.131 nan 8.290 nan 0.000 0.499 157 V N -2.253 117.890 119.914 0.382 0.000 2.680 157 V HA 0.892 5.012 4.120 -0.000 0.000 0.309 157 V C 0.662 176.984 176.094 0.379 0.000 1.052 157 V CA -0.389 62.126 62.300 0.359 0.000 0.908 157 V CB 1.054 33.059 31.823 0.304 0.000 1.001 157 V HN 2.337 nan 8.190 nan 0.000 0.431 158 A N 2.737 125.834 122.820 0.461 0.000 2.566 158 A HA 0.419 4.739 4.320 -0.000 0.000 0.245 158 A C 1.232 179.035 177.584 0.366 0.000 1.056 158 A CA 0.816 53.149 52.037 0.494 0.000 0.757 158 A CB 0.403 19.684 19.000 0.468 0.000 0.979 158 A HN 1.484 nan 8.150 nan 0.000 0.508 159 S N 1.816 117.730 115.700 0.356 0.000 2.566 159 S HA 0.518 4.987 4.470 -0.000 0.000 0.234 159 S C 0.805 175.564 174.600 0.265 0.000 1.075 159 S CA 1.105 59.526 58.200 0.369 0.000 0.926 159 S CB 0.025 63.450 63.200 0.376 0.000 0.811 159 S HN 2.001 nan 8.310 nan 0.000 0.518 160 G N -1.464 107.497 108.800 0.267 0.000 2.342 160 G HA2 0.511 4.470 3.960 -0.000 0.000 0.297 160 G HA3 0.511 4.470 3.960 -0.000 0.000 0.297 160 G C -0.634 174.403 174.900 0.229 0.000 1.313 160 G CA -0.009 45.195 45.100 0.172 0.000 0.830 160 G HN 0.914 nan 8.290 nan 0.000 0.506 161 G N -0.968 107.944 108.800 0.187 0.000 2.466 161 G HA2 0.532 4.491 3.960 -0.000 0.000 0.291 161 G HA3 0.532 4.491 3.960 -0.000 0.000 0.291 161 G C -0.953 174.021 174.900 0.122 0.000 1.460 161 G CA -0.117 45.081 45.100 0.164 0.000 0.791 161 G HN 1.377 nan 8.290 nan 0.000 0.505 162 N N 0.385 119.145 118.700 0.101 0.000 3.178 162 N HA 0.211 4.951 4.740 -0.000 0.000 0.300 162 N C 0.615 176.162 175.510 0.062 0.000 1.242 162 N CA 0.073 53.168 53.050 0.075 0.000 1.192 162 N CB 0.462 38.985 38.487 0.061 0.000 1.463 162 N HN 0.867 nan 8.380 nan 0.000 0.539 163 V N -1.331 118.618 119.914 0.058 0.000 3.051 163 V HA 0.236 4.355 4.120 -0.000 0.000 0.306 163 V C 0.425 176.539 176.094 0.033 0.000 1.083 163 V CA -0.600 61.727 62.300 0.044 0.000 1.104 163 V CB 0.557 32.402 31.823 0.037 0.000 1.027 163 V HN 0.434 nan 8.190 nan 0.000 0.483 164 Q N 1.548 121.364 119.800 0.027 0.000 2.364 164 Q HA 0.323 4.662 4.340 -0.000 0.000 0.204 164 Q C 1.728 177.737 176.000 0.016 0.000 1.002 164 Q CA -0.008 55.807 55.803 0.021 0.000 1.012 164 Q CB 1.169 29.919 28.738 0.019 0.000 1.188 164 Q HN 1.017 nan 8.270 nan 0.000 0.522 165 S N 0.561 116.269 115.700 0.013 0.000 2.402 165 S HA -0.204 4.266 4.470 -0.000 0.000 0.233 165 S C 1.205 175.809 174.600 0.007 0.000 1.030 165 S CA 1.914 60.120 58.200 0.009 0.000 1.003 165 S CB -0.516 62.689 63.200 0.008 0.000 0.813 165 S HN 0.735 nan 8.310 nan 0.000 0.477 166 N N 1.458 120.163 118.700 0.008 0.000 2.521 166 N HA 0.198 4.937 4.740 -0.000 0.000 0.188 166 N C 1.316 176.830 175.510 0.006 0.000 1.146 166 N CA 0.866 53.920 53.050 0.006 0.000 0.893 166 N CB -0.845 37.646 38.487 0.007 0.000 0.975 166 N HN 0.749 nan 8.380 nan 0.000 0.451 167 G N -0.409 108.396 108.800 0.008 0.000 2.176 167 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.253 167 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.253 167 G C -0.199 174.709 174.900 0.014 0.000 0.979 167 G CA 0.349 45.454 45.100 0.008 0.000 0.641 167 G HN 0.902 nan 8.290 nan 0.000 0.530 168 N N -1.253 117.458 118.700 0.017 0.000 2.774 168 N HA 0.590 5.329 4.740 -0.000 0.000 0.264 168 N C -0.109 175.418 175.510 0.029 0.000 1.415 168 N CA -0.386 52.679 53.050 0.024 0.000 0.815 168 N CB 0.465 38.962 38.487 0.016 0.000 1.514 168 N HN 0.151 nan 8.380 nan 0.000 0.523 169 N N -1.258 117.464 118.700 0.037 0.000 2.351 169 N HA 0.158 4.898 4.740 -0.000 0.000 0.254 169 N C -0.457 175.073 175.510 0.034 0.000 1.241 169 N CA -0.499 52.576 53.050 0.040 0.000 0.883 169 N CB -0.632 37.889 38.487 0.057 0.000 1.202 169 N HN 0.571 nan 8.380 nan 0.000 0.512 170 c N -0.932 117.682 118.600 0.023 0.000 2.481 170 c HA 0.278 4.848 4.570 -0.000 0.000 0.275 170 c C 2.338 176.437 174.090 0.015 0.000 1.419 170 c CA 0.659 56.997 56.329 0.015 0.000 1.773 170 c CB -1.226 41.287 42.510 0.006 0.000 1.862 170 c HN 0.676 nan 8.230 nan 0.000 0.530 171 G N 0.681 109.491 108.800 0.016 0.000 2.813 171 G HA2 0.213 4.173 3.960 -0.000 0.000 0.209 171 G HA3 0.213 4.173 3.960 -0.000 0.000 0.209 171 G C 0.536 175.446 174.900 0.017 0.000 1.150 171 G CA 0.262 45.370 45.100 0.014 0.000 0.785 171 G HN 0.671 nan 8.290 nan 0.000 0.535 172 I N -2.667 117.916 120.570 0.021 0.000 2.648 172 I HA 0.612 4.781 4.170 -0.000 0.000 0.304 172 I C -2.786 173.345 176.117 0.024 0.000 1.009 172 I CA -3.271 58.043 61.300 0.022 0.000 1.114 172 I CB 2.088 40.103 38.000 0.026 0.000 1.293 172 I HN -0.296 nan 8.210 nan 0.000 0.449 173 P HA 0.098 nan 4.420 nan 0.000 0.269 173 P C 0.496 177.815 177.300 0.031 0.000 1.209 173 P CA -0.095 63.020 63.100 0.024 0.000 0.776 173 P CB 0.989 32.702 31.700 0.021 0.000 0.876 174 A N 2.794 125.635 122.820 0.034 0.000 1.986 174 A HA -0.233 4.087 4.320 -0.000 0.000 0.220 174 A C 2.134 179.746 177.584 0.046 0.000 1.171 174 A CA 2.383 54.446 52.037 0.045 0.000 0.640 174 A CB -1.739 17.288 19.000 0.045 0.000 0.811 174 A HN 0.634 nan 8.150 nan 0.000 0.451 175 S N -1.032 114.689 115.700 0.036 0.000 2.469 175 S HA -0.163 4.306 4.470 -0.000 0.000 0.238 175 S C 1.451 176.070 174.600 0.032 0.000 0.998 175 S CA 1.411 59.630 58.200 0.033 0.000 0.957 175 S CB -0.296 62.920 63.200 0.026 0.000 0.764 175 S HN 0.724 nan 8.310 nan 0.000 0.514 176 Q N -0.116 119.704 119.800 0.034 0.000 2.194 176 Q HA 0.308 4.648 4.340 -0.000 0.000 0.214 176 Q C -0.097 175.928 176.000 0.041 0.000 0.838 176 Q CA -0.269 55.553 55.803 0.032 0.000 0.972 176 Q CB 0.669 29.423 28.738 0.027 0.000 1.131 176 Q HN 0.465 nan 8.270 nan 0.000 0.498 177 R N 0.479 121.010 120.500 0.053 0.000 2.459 177 R HA 0.381 4.721 4.340 -0.000 0.000 0.281 177 R C -0.307 176.039 176.300 0.077 0.000 1.050 177 R CA -0.091 56.051 56.100 0.070 0.000 1.055 177 R CB 1.388 31.739 30.300 0.085 0.000 1.045 177 R HN -0.154 nan 8.270 nan 0.000 0.495 178 S N 1.176 116.927 115.700 0.085 0.000 2.395 178 S HA 0.238 4.707 4.470 -0.000 0.000 0.207 178 S C -1.178 173.495 174.600 0.122 0.000 1.454 178 S CA -0.545 57.703 58.200 0.080 0.000 1.211 178 S CB 0.574 63.805 63.200 0.052 0.000 1.093 178 S HN 0.522 nan 8.310 nan 0.000 0.472 179 S N 5.107 120.912 115.700 0.175 0.000 2.448 179 S HA 0.544 5.014 4.470 -0.000 0.000 0.320 179 S C -0.395 174.317 174.600 0.186 0.000 1.071 179 S CA -0.614 57.754 58.200 0.280 0.000 1.113 179 S CB 0.567 64.047 63.200 0.467 0.000 0.972 179 S HN 0.680 nan 8.310 nan 0.000 0.465 180 L N 4.212 125.518 121.223 0.139 0.000 2.334 180 L HA 0.768 5.108 4.340 -0.000 0.000 0.275 180 L C -0.515 176.352 176.870 -0.005 0.000 1.036 180 L CA -0.953 53.871 54.840 -0.028 0.000 0.807 180 L CB 0.802 42.879 42.059 0.029 0.000 1.231 180 L HN 0.665 nan 8.230 nan 0.000 0.438 181 F N -0.777 118.961 119.950 -0.352 0.000 2.599 181 F HA 0.660 5.186 4.527 -0.000 0.000 0.311 181 F C -0.548 175.165 175.800 -0.146 0.000 1.076 181 F CA -1.278 56.517 58.000 -0.342 0.000 0.937 181 F CB 1.438 39.852 39.000 -0.977 0.000 1.282 181 F HN 0.395 nan 8.300 nan 0.000 0.460 182 E N 2.494 122.848 120.200 0.258 0.000 2.229 182 E HA 0.309 4.658 4.350 -0.000 0.000 0.283 182 E C -0.510 176.275 176.600 0.308 0.000 1.030 182 E CA -0.362 56.160 56.400 0.203 0.000 0.836 182 E CB 0.741 30.587 29.700 0.243 0.000 1.068 182 E HN 0.640 nan 8.360 nan 0.000 0.401 183 R N 3.746 124.355 120.500 0.181 0.000 2.585 183 R HA -0.015 4.325 4.340 -0.000 0.000 0.275 183 R C 0.982 177.401 176.300 0.197 0.000 1.018 183 R CA -0.239 55.995 56.100 0.223 0.000 1.072 183 R CB 0.404 30.760 30.300 0.093 0.000 0.953 183 R HN 0.657 nan 8.270 nan 0.000 0.419 184 L N 3.253 124.591 121.223 0.192 0.000 2.027 184 L HA -0.204 4.136 4.340 -0.000 0.000 0.206 184 L C 2.265 179.173 176.870 0.064 0.000 1.074 184 L CA 1.862 56.779 54.840 0.127 0.000 0.745 184 L CB -0.552 41.527 42.059 0.033 0.000 0.898 184 L HN 0.586 nan 8.230 nan 0.000 0.433 185 Q N 0.009 119.829 119.800 0.034 0.000 2.077 185 Q HA -0.160 4.180 4.340 -0.000 0.000 0.206 185 Q C -0.547 175.451 176.000 -0.004 0.000 0.989 185 Q CA 2.625 58.430 55.803 0.003 0.000 0.853 185 Q CB -1.527 27.210 28.738 -0.002 0.000 0.907 185 Q HN 0.355 nan 8.270 nan 0.000 0.418 186 P HA -0.096 nan 4.420 nan 0.000 0.220 186 P C 0.830 178.102 177.300 -0.046 0.000 1.148 186 P CA 1.178 64.266 63.100 -0.021 0.000 0.803 186 P CB -0.079 31.618 31.700 -0.004 0.000 0.782 187 I N -1.428 119.153 120.570 0.017 0.000 2.233 187 I HA -0.189 3.981 4.170 -0.000 0.000 0.243 187 I C 2.329 178.453 176.117 0.013 0.000 1.093 187 I CA 1.184 62.516 61.300 0.053 0.000 1.380 187 I CB -0.778 37.339 38.000 0.195 0.000 1.067 187 I HN -0.138 nan 8.210 nan 0.000 0.413 188 L N 0.072 121.300 121.223 0.008 0.000 2.012 188 L HA -0.217 4.122 4.340 -0.000 0.000 0.210 188 L C 2.721 179.544 176.870 -0.078 0.000 1.073 188 L CA 1.374 56.192 54.840 -0.036 0.000 0.748 188 L CB -0.705 41.330 42.059 -0.040 0.000 0.891 188 L HN 0.206 nan 8.230 nan 0.000 0.431 189 S N -0.723 114.928 115.700 -0.082 0.000 2.368 189 S HA -0.267 4.203 4.470 -0.000 0.000 0.224 189 S C 1.924 176.438 174.600 -0.143 0.000 1.029 189 S CA 1.528 59.671 58.200 -0.094 0.000 0.988 189 S CB -0.228 62.928 63.200 -0.074 0.000 0.838 189 S HN 0.449 nan 8.310 nan 0.000 0.462 190 Q N -0.326 119.331 119.800 -0.239 0.000 2.124 190 Q HA -0.134 4.206 4.340 -0.000 0.000 0.202 190 Q C 0.884 176.644 176.000 -0.400 0.000 0.977 190 Q CA 1.493 57.064 55.803 -0.387 0.000 0.850 190 Q CB -0.131 28.222 28.738 -0.641 0.000 0.901 190 Q HN 0.612 nan 8.270 nan 0.000 0.429 191 Y N -0.861 119.382 120.300 -0.095 0.000 2.458 191 Y HA 0.361 4.911 4.550 0.000 0.000 0.256 191 Y C 1.144 176.883 175.900 -0.268 0.000 1.159 191 Y CA 0.007 57.991 58.100 -0.193 0.000 1.261 191 Y CB 0.630 38.853 38.460 -0.394 0.000 1.119 191 Y HN 0.234 nan 8.280 nan 0.000 0.524 192 G N 1.223 109.969 108.800 -0.091 0.000 2.295 192 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.287 192 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.287 192 G C -0.233 174.566 174.900 -0.169 0.000 1.055 192 G CA 0.168 45.203 45.100 -0.107 0.000 0.922 192 G HN 0.299 nan 8.290 nan 0.000 0.503 193 L N -0.299 120.807 121.223 -0.194 0.000 2.352 193 L HA 0.801 5.141 4.340 -0.000 0.000 0.269 193 L C 0.648 177.441 176.870 -0.127 0.000 1.034 193 L CA -0.767 53.938 54.840 -0.226 0.000 0.806 193 L CB 2.075 43.958 42.059 -0.294 0.000 1.244 193 L HN 0.221 nan 8.230 nan 0.000 0.447 194 S N 1.613 117.250 115.700 -0.106 0.000 2.519 194 S HA 0.488 4.958 4.470 -0.000 0.000 0.309 194 S C -0.817 173.755 174.600 -0.048 0.000 1.100 194 S CA -0.688 57.472 58.200 -0.067 0.000 1.059 194 S CB 1.253 64.420 63.200 -0.054 0.000 1.008 194 S HN 0.448 nan 8.310 nan 0.000 0.478 195 L N 6.184 127.379 121.223 -0.047 0.000 2.410 195 L HA 0.439 4.778 4.340 -0.000 0.000 0.273 195 L C -0.560 176.299 176.870 -0.018 0.000 1.152 195 L CA 0.204 55.021 54.840 -0.038 0.000 0.855 195 L CB 0.796 42.798 42.059 -0.094 0.000 1.129 195 L HN 0.514 nan 8.230 nan 0.000 0.463 196 V N 5.154 125.076 119.914 0.013 0.000 2.427 196 V HA 0.330 4.450 4.120 -0.000 0.000 0.268 196 V C 0.604 176.708 176.094 0.015 0.000 1.046 196 V CA 0.142 62.452 62.300 0.017 0.000 0.970 196 V CB 0.478 32.321 31.823 0.034 0.000 1.001 196 V HN 0.996 nan 8.190 nan 0.000 0.476 197 T N 2.340 116.898 114.554 0.006 0.000 2.942 197 T HA 0.907 5.256 4.350 -0.000 0.000 0.289 197 T C -0.004 174.706 174.700 0.016 0.000 1.044 197 T CA -0.273 61.833 62.100 0.010 0.000 1.023 197 T CB 2.230 71.097 68.868 -0.002 0.000 1.123 197 T HN 0.857 nan 8.240 nan 0.000 0.512 198 G N 0.000 108.816 108.800 0.027 0.000 5.446 198 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 198 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 198 G CA 0.000 45.120 45.100 0.032 0.000 0.502 198 G HN 0.000 nan 8.290 nan 0.000 0.925