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 2w8f_1_H DATA FIRST_RESID 1 DATA SEQUENCE QANLMRLKSD LFNRSPMYPG PTKDDPLTVT LGFTLQDIVK VDSSTNEVDL DATA SEQUENCE VYYEQQRWKL NSLMWDPNEY GNITDFRTSA ADIWTPDITA YSSTRPVQVL DATA SEQUENCE SPQIAVVTHD GSVMFIPAQR LSFMcDPTGV DSEEGVTcAV KFGSWVYSGF DATA SEQUENCE EIDLKTDTDQ VDLSSYYASS KYEILSATQT RQVQHYSCCP EPYIDVNLVV DATA SEQUENCE KFRER 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 0.000 175.977 176.000 -0.038 0.000 1.003 1 Q CA 0.000 55.785 55.803 -0.029 0.000 1.022 1 Q CB 0.000 28.724 28.738 -0.023 0.000 1.108 2 A N 2.536 125.340 122.820 -0.026 0.000 1.896 2 A HA -0.268 4.052 4.320 -0.000 0.000 0.220 2 A C 1.926 179.492 177.584 -0.031 0.000 1.206 2 A CA 2.304 54.325 52.037 -0.026 0.000 0.647 2 A CB -0.897 18.092 19.000 -0.017 0.000 0.828 2 A HN 0.515 nan 8.150 nan 0.000 0.455 3 N N -0.618 118.069 118.700 -0.022 0.000 2.142 3 N HA -0.103 4.637 4.740 -0.000 0.000 0.186 3 N C 1.662 177.133 175.510 -0.065 0.000 1.023 3 N CA 1.490 54.540 53.050 -0.001 0.000 0.852 3 N CB -0.512 37.994 38.487 0.031 0.000 0.998 3 N HN 0.418 nan 8.380 nan 0.000 0.424 4 L N 1.394 122.543 121.223 -0.123 0.000 2.046 4 L HA 0.000 4.340 4.340 -0.000 0.000 0.208 4 L C 2.216 178.902 176.870 -0.306 0.000 1.077 4 L CA 1.307 55.991 54.840 -0.260 0.000 0.747 4 L CB -0.574 41.365 42.059 -0.200 0.000 0.896 4 L HN 0.084 nan 8.230 nan 0.000 0.432 5 M N -1.029 118.462 119.600 -0.182 0.000 2.082 5 M HA -0.283 4.197 4.480 -0.000 0.000 0.258 5 M C 2.515 178.715 176.300 -0.166 0.000 1.069 5 M CA 2.042 57.250 55.300 -0.154 0.000 1.102 5 M CB -0.447 32.102 32.600 -0.085 0.000 1.336 5 M HN 0.223 nan 8.290 nan 0.000 0.404 6 R N 0.344 120.774 120.500 -0.115 0.000 2.081 6 R HA -0.189 4.150 4.340 -0.000 0.000 0.235 6 R C 2.152 178.363 176.300 -0.148 0.000 1.131 6 R CA 1.430 57.493 56.100 -0.062 0.000 0.960 6 R CB -0.370 29.951 30.300 0.034 0.000 0.856 6 R HN 0.258 nan 8.270 nan 0.000 0.436 7 L N 1.450 122.461 121.223 -0.353 0.000 2.017 7 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 7 L C 1.761 178.133 176.870 -0.830 0.000 1.073 7 L CA 1.908 56.220 54.840 -0.881 0.000 0.745 7 L CB -0.322 40.954 42.059 -1.305 0.000 0.894 7 L HN 0.028 nan 8.230 nan 0.000 0.432 8 K N -1.135 118.815 120.400 -0.750 0.000 2.097 8 K HA -0.140 4.179 4.320 -0.000 0.000 0.206 8 K C 2.351 178.704 176.600 -0.413 0.000 1.049 8 K CA 1.397 57.267 56.287 -0.695 0.000 0.933 8 K CB -0.312 31.934 32.500 -0.422 0.000 0.717 8 K HN 0.376 nan 8.250 nan 0.000 0.442 9 S N 1.200 116.750 115.700 -0.250 0.000 2.356 9 S HA -0.167 4.303 4.470 -0.000 0.000 0.223 9 S C 1.379 175.905 174.600 -0.123 0.000 1.032 9 S CA 1.647 59.777 58.200 -0.117 0.000 1.005 9 S CB -0.262 62.894 63.200 -0.073 0.000 0.867 9 S HN 0.200 nan 8.310 nan 0.000 0.449 10 D N 1.184 121.486 120.400 -0.164 0.000 2.123 10 D HA -0.064 4.576 4.640 -0.000 0.000 0.196 10 D C 1.881 178.089 176.300 -0.154 0.000 0.992 10 D CA 0.982 54.916 54.000 -0.109 0.000 0.833 10 D CB -0.346 40.430 40.800 -0.041 0.000 0.954 10 D HN 0.390 nan 8.370 nan 0.000 0.455 11 L N -1.024 119.983 121.223 -0.361 0.000 2.131 11 L HA -0.044 4.296 4.340 -0.000 0.000 0.206 11 L C 1.581 178.346 176.870 -0.176 0.000 1.087 11 L CA 0.665 55.262 54.840 -0.404 0.000 0.767 11 L CB -0.049 41.506 42.059 -0.839 0.000 0.917 11 L HN -0.026 nan 8.230 nan 0.000 0.441 12 F N -1.305 118.644 119.950 -0.001 0.000 2.727 12 F HA 0.153 4.680 4.527 -0.000 0.000 0.302 12 F C 1.795 177.610 175.800 0.024 0.000 1.107 12 F CA -0.117 57.899 58.000 0.027 0.000 1.277 12 F CB -0.307 38.704 39.000 0.018 0.000 1.079 12 F HN 0.017 nan 8.300 nan 0.000 0.594 13 N N -0.300 118.497 118.700 0.162 0.000 2.516 13 N HA 0.088 4.828 4.740 -0.000 0.000 0.197 13 N C 1.718 177.272 175.510 0.073 0.000 1.064 13 N CA 0.361 53.473 53.050 0.103 0.000 0.866 13 N CB 0.014 38.541 38.487 0.066 0.000 1.255 13 N HN 0.098 nan 8.380 nan 0.000 0.447 14 R N 0.332 120.865 120.500 0.055 0.000 2.193 14 R HA 0.234 4.574 4.340 -0.000 0.000 0.213 14 R C 0.017 176.354 176.300 0.061 0.000 1.055 14 R CA 0.484 56.612 56.100 0.046 0.000 0.995 14 R CB 0.121 30.440 30.300 0.031 0.000 0.893 14 R HN -0.013 nan 8.270 nan 0.000 0.459 15 S N 1.255 117.005 115.700 0.084 0.000 2.509 15 S HA 0.398 4.868 4.470 -0.000 0.000 0.297 15 S C -2.292 172.381 174.600 0.121 0.000 1.118 15 S CA -1.327 56.934 58.200 0.102 0.000 1.074 15 S CB 2.036 65.308 63.200 0.119 0.000 1.038 15 S HN -0.069 nan 8.310 nan 0.000 0.498 16 P HA 0.134 nan 4.420 nan 0.000 0.271 16 P C -0.111 177.278 177.300 0.147 0.000 1.233 16 P CA -0.402 62.762 63.100 0.107 0.000 0.789 16 P CB 0.400 32.150 31.700 0.083 0.000 0.951 17 M N 1.534 121.222 119.600 0.146 0.000 2.232 17 M HA 0.078 4.558 4.480 -0.000 0.000 0.321 17 M C -0.192 176.234 176.300 0.210 0.000 1.101 17 M CA -0.279 55.139 55.300 0.198 0.000 1.181 17 M CB 0.150 32.857 32.600 0.178 0.000 1.432 17 M HN 0.312 nan 8.290 nan 0.000 0.457 18 Y N 5.559 125.938 120.300 0.132 0.000 2.465 18 Y HA 0.227 4.777 4.550 -0.000 0.000 0.331 18 Y C -1.854 174.039 175.900 -0.013 0.000 1.102 18 Y CA -1.765 56.357 58.100 0.036 0.000 1.358 18 Y CB 0.388 38.856 38.460 0.013 0.000 1.213 18 Y HN 0.425 nan 8.280 nan 0.000 0.525 19 P HA 0.238 nan 4.420 nan 0.000 0.257 19 P C -0.024 176.939 177.300 -0.562 0.000 1.325 19 P CA 0.878 63.740 63.100 -0.397 0.000 0.850 19 P CB -0.063 31.495 31.700 -0.237 0.000 1.324 20 G N 1.534 109.490 108.800 -1.407 0.000 2.690 20 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.686 20 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.686 20 G C -3.147 171.241 174.900 -0.853 0.000 1.277 20 G CA -0.882 43.549 45.100 -1.116 0.000 0.799 20 G HN 0.079 nan 8.290 nan 0.000 0.613 21 P HA 0.465 nan 4.420 nan 0.000 0.274 21 P C 0.369 177.628 177.300 -0.068 0.000 1.237 21 P CA 0.356 63.301 63.100 -0.258 0.000 0.793 21 P CB 1.244 32.782 31.700 -0.271 0.000 0.977 22 T N -2.721 111.820 114.554 -0.021 0.000 2.926 22 T HA 0.349 4.699 4.350 -0.000 0.000 0.289 22 T C 1.293 176.019 174.700 0.043 0.000 1.054 22 T CA -0.828 61.295 62.100 0.038 0.000 1.015 22 T CB 1.537 70.412 68.868 0.012 0.000 1.167 22 T HN 0.437 nan 8.240 nan 0.000 0.526 23 K N 0.157 120.589 120.400 0.053 0.000 2.097 23 K HA -0.135 4.185 4.320 -0.000 0.000 0.206 23 K C 0.873 177.448 176.600 -0.042 0.000 1.049 23 K CA 1.589 57.888 56.287 0.019 0.000 0.933 23 K CB -0.417 32.073 32.500 -0.016 0.000 0.717 23 K HN 0.418 nan 8.250 nan 0.000 0.442 24 D N 0.843 121.221 120.400 -0.037 0.000 2.371 24 D HA -0.044 4.596 4.640 -0.000 0.000 0.221 24 D C -0.202 176.083 176.300 -0.024 0.000 0.986 24 D CA 0.895 54.870 54.000 -0.042 0.000 0.899 24 D CB 0.129 40.910 40.800 -0.032 0.000 0.902 24 D HN 0.226 nan 8.370 nan 0.000 0.530 25 D N -0.314 120.079 120.400 -0.011 0.000 3.118 25 D HA 0.136 4.776 4.640 -0.000 0.000 0.286 25 D C -2.631 173.669 176.300 0.001 0.000 1.255 25 D CA -1.267 52.732 54.000 -0.002 0.000 0.748 25 D CB 1.421 42.223 40.800 0.003 0.000 1.332 25 D HN -0.018 nan 8.370 nan 0.000 0.575 26 P HA 0.434 nan 4.420 nan 0.000 0.279 26 P C -0.601 176.697 177.300 -0.003 0.000 1.276 26 P CA -0.723 62.382 63.100 0.009 0.000 0.801 26 P CB 1.689 33.413 31.700 0.039 0.000 1.127 27 L N -0.673 120.542 121.223 -0.014 0.000 2.431 27 L HA 0.442 4.782 4.340 -0.000 0.000 0.266 27 L C -0.697 176.190 176.870 0.028 0.000 0.978 27 L CA -0.252 54.582 54.840 -0.010 0.000 0.822 27 L CB 2.203 44.218 42.059 -0.073 0.000 1.310 27 L HN 0.255 nan 8.230 nan 0.000 0.409 28 T N 3.099 117.688 114.554 0.059 0.000 2.767 28 T HA 0.501 4.851 4.350 -0.000 0.000 0.284 28 T C -0.556 174.225 174.700 0.134 0.000 0.973 28 T CA -0.304 61.843 62.100 0.078 0.000 0.996 28 T CB 1.410 70.315 68.868 0.062 0.000 0.927 28 T HN 0.230 nan 8.240 nan 0.000 0.456 29 V N 4.112 124.103 119.914 0.128 0.000 2.417 29 V HA 0.416 4.536 4.120 -0.000 0.000 0.291 29 V C 0.351 176.518 176.094 0.122 0.000 1.024 29 V CA -0.762 61.644 62.300 0.176 0.000 0.861 29 V CB 1.837 33.740 31.823 0.133 0.000 0.985 29 V HN 0.943 nan 8.190 nan 0.000 0.436 30 T N 6.358 120.988 114.554 0.127 0.000 2.795 30 T HA 0.658 5.008 4.350 -0.000 0.000 0.282 30 T C -0.611 174.095 174.700 0.010 0.000 0.980 30 T CA -0.265 61.867 62.100 0.053 0.000 1.012 30 T CB 1.296 70.186 68.868 0.036 0.000 0.936 30 T HN 0.292 nan 8.240 nan 0.000 0.457 31 L N 2.612 123.800 121.223 -0.059 0.000 2.365 31 L HA 0.831 5.171 4.340 -0.000 0.000 0.273 31 L C 0.101 176.815 176.870 -0.259 0.000 1.000 31 L CA 0.029 54.750 54.840 -0.198 0.000 0.819 31 L CB 1.847 43.783 42.059 -0.205 0.000 1.284 31 L HN 0.852 nan 8.230 nan 0.000 0.418 32 G N 2.395 110.939 108.800 -0.427 0.000 2.706 32 G HA2 0.591 4.551 3.960 -0.000 0.000 0.297 32 G HA3 0.591 4.551 3.960 -0.000 0.000 0.297 32 G C -1.928 172.635 174.900 -0.562 0.000 1.403 32 G CA -0.370 44.527 45.100 -0.338 0.000 0.954 32 G HN 0.211 nan 8.290 nan 0.000 0.500 33 F N 0.630 120.507 119.950 -0.121 0.000 2.458 33 F HA 0.542 5.069 4.527 -0.000 0.000 0.336 33 F C 0.605 176.375 175.800 -0.050 0.000 1.114 33 F CA -0.575 57.347 58.000 -0.131 0.000 0.987 33 F CB 2.866 41.707 39.000 -0.265 0.000 1.130 33 F HN 0.211 nan 8.300 nan 0.000 0.458 34 T N 4.960 119.613 114.554 0.166 0.000 2.770 34 T HA 0.370 4.720 4.350 -0.000 0.000 0.297 34 T C -0.796 173.918 174.700 0.024 0.000 0.997 34 T CA -0.383 61.762 62.100 0.075 0.000 0.949 34 T CB 0.645 69.555 68.868 0.069 0.000 0.941 34 T HN 0.331 nan 8.240 nan 0.000 0.457 35 L N 4.181 125.445 121.223 0.067 0.000 2.260 35 L HA 0.386 4.726 4.340 -0.000 0.000 0.289 35 L C 1.149 178.115 176.870 0.160 0.000 1.057 35 L CA 0.249 55.164 54.840 0.124 0.000 0.811 35 L CB 1.091 43.220 42.059 0.116 0.000 1.184 35 L HN 0.674 nan 8.230 nan 0.000 0.429 36 Q N 2.077 121.889 119.800 0.019 0.000 2.200 36 Q HA 0.128 4.468 4.340 -0.000 0.000 0.197 36 Q C -0.559 175.281 176.000 -0.268 0.000 0.953 36 Q CA 0.624 56.347 55.803 -0.133 0.000 0.851 36 Q CB 0.597 29.162 28.738 -0.289 0.000 0.938 36 Q HN 0.801 nan 8.270 nan 0.000 0.488 37 D N -1.181 119.142 120.400 -0.128 0.000 2.769 37 D HA 0.257 4.897 4.640 -0.000 0.000 0.219 37 D C -1.600 174.750 176.300 0.084 0.000 1.245 37 D CA -0.439 53.433 54.000 -0.214 0.000 0.801 37 D CB 1.325 42.032 40.800 -0.154 0.000 1.598 37 D HN 0.103 nan 8.370 nan 0.000 0.485 38 I N 3.884 124.568 120.570 0.191 0.000 2.297 38 I HA 0.190 4.360 4.170 -0.000 0.000 0.291 38 I C 1.207 177.433 176.117 0.182 0.000 1.033 38 I CA -0.607 60.756 61.300 0.104 0.000 1.253 38 I CB 1.580 39.516 38.000 -0.107 0.000 1.396 38 I HN 0.301 nan 8.210 nan 0.000 0.476 39 V N 5.162 125.146 119.914 0.117 0.000 2.379 39 V HA 0.037 4.157 4.120 -0.000 0.000 0.243 39 V C 0.761 176.971 176.094 0.194 0.000 1.035 39 V CA 1.184 63.562 62.300 0.131 0.000 1.035 39 V CB -0.272 31.589 31.823 0.062 0.000 0.673 39 V HN 0.711 nan 8.190 nan 0.000 0.457 40 K N 0.600 121.086 120.400 0.144 0.000 2.542 40 K HA 0.508 4.828 4.320 -0.000 0.000 0.259 40 K C -1.802 174.823 176.600 0.043 0.000 0.932 40 K CA -0.445 55.928 56.287 0.144 0.000 0.820 40 K CB 2.753 35.302 32.500 0.081 0.000 1.345 40 K HN 0.042 nan 8.250 nan 0.000 0.432 41 V N -0.009 119.944 119.914 0.065 0.000 2.540 41 V HA 0.518 4.638 4.120 -0.000 0.000 0.302 41 V C -0.844 175.261 176.094 0.019 0.000 1.035 41 V CA -0.664 61.623 62.300 -0.022 0.000 0.873 41 V CB 1.641 33.439 31.823 -0.041 0.000 0.992 41 V HN 0.782 nan 8.190 nan 0.000 0.428 42 D N 3.564 123.952 120.400 -0.019 0.000 2.485 42 D HA 0.251 4.891 4.640 -0.000 0.000 0.256 42 D C 1.506 177.796 176.300 -0.017 0.000 1.141 42 D CA 0.525 54.521 54.000 -0.007 0.000 0.942 42 D CB 1.403 42.194 40.800 -0.015 0.000 1.003 42 D HN 0.885 nan 8.370 nan 0.000 0.507 43 S N 1.251 116.949 115.700 -0.003 0.000 2.441 43 S HA -0.240 4.230 4.470 -0.000 0.000 0.242 43 S C 1.719 176.310 174.600 -0.015 0.000 1.018 43 S CA 1.612 59.805 58.200 -0.011 0.000 0.988 43 S CB -0.120 63.082 63.200 0.004 0.000 0.778 43 S HN 0.262 nan 8.310 nan 0.000 0.498 44 S N 0.673 116.367 115.700 -0.010 0.000 2.558 44 S HA 0.078 4.548 4.470 -0.000 0.000 0.217 44 S C 1.351 175.941 174.600 -0.016 0.000 0.975 44 S CA 0.820 59.014 58.200 -0.010 0.000 0.912 44 S CB -0.370 62.828 63.200 -0.004 0.000 0.776 44 S HN 0.875 nan 8.310 nan 0.000 0.526 45 T N -2.586 111.953 114.554 -0.024 0.000 3.130 45 T HA 0.300 4.650 4.350 -0.000 0.000 0.288 45 T C 0.030 174.702 174.700 -0.047 0.000 0.936 45 T CA -0.243 61.839 62.100 -0.030 0.000 0.897 45 T CB -0.334 68.518 68.868 -0.027 0.000 1.178 45 T HN 0.226 nan 8.240 nan 0.000 0.543 46 N N 2.108 120.774 118.700 -0.057 0.000 2.708 46 N HA -0.127 4.613 4.740 -0.000 0.000 0.255 46 N C -0.889 174.541 175.510 -0.134 0.000 1.046 46 N CA 0.899 53.898 53.050 -0.085 0.000 0.715 46 N CB -1.053 37.393 38.487 -0.068 0.000 0.895 46 N HN 0.762 nan 8.380 nan 0.000 0.545 47 E N -0.380 119.733 120.200 -0.144 0.000 2.256 47 E HA 0.627 4.977 4.350 -0.000 0.000 0.268 47 E C -0.790 175.674 176.600 -0.226 0.000 0.877 47 E CA -0.729 55.561 56.400 -0.182 0.000 0.757 47 E CB 2.489 32.133 29.700 -0.093 0.000 1.183 47 E HN -0.023 nan 8.360 nan 0.000 0.418 48 V N 2.704 122.381 119.914 -0.395 0.000 2.789 48 V HA 0.301 4.421 4.120 -0.000 0.000 0.311 48 V C -1.222 174.800 176.094 -0.119 0.000 1.073 48 V CA -0.854 61.251 62.300 -0.326 0.000 0.921 48 V CB 2.337 33.887 31.823 -0.455 0.000 1.009 48 V HN 0.637 nan 8.190 nan 0.000 0.426 49 D N 4.097 124.495 120.400 -0.003 0.000 2.344 49 D HA 0.639 5.279 4.640 -0.000 0.000 0.239 49 D C -0.689 175.689 176.300 0.130 0.000 1.064 49 D CA 0.002 54.060 54.000 0.096 0.000 0.829 49 D CB 1.608 42.440 40.800 0.055 0.000 1.129 49 D HN 0.274 nan 8.370 nan 0.000 0.506 50 L N 1.397 122.747 121.223 0.213 0.000 2.346 50 L HA 0.641 4.981 4.340 -0.000 0.000 0.274 50 L C -0.536 176.416 176.870 0.135 0.000 1.007 50 L CA -1.249 53.713 54.840 0.204 0.000 0.818 50 L CB 2.070 44.311 42.059 0.304 0.000 1.284 50 L HN -0.023 nan 8.230 nan 0.000 0.424 51 V N 2.679 122.637 119.914 0.075 0.000 2.448 51 V HA 0.549 4.669 4.120 -0.000 0.000 0.295 51 V C -0.996 175.093 176.094 -0.008 0.000 1.025 51 V CA -0.527 61.735 62.300 -0.064 0.000 0.859 51 V CB 1.322 33.096 31.823 -0.081 0.000 0.988 51 V HN 0.687 nan 8.190 nan 0.000 0.431 52 Y N 3.249 123.537 120.300 -0.020 0.000 2.638 52 Y HA 0.785 5.335 4.550 -0.000 0.000 0.335 52 Y C -1.815 174.112 175.900 0.044 0.000 1.155 52 Y CA -1.897 56.164 58.100 -0.066 0.000 1.046 52 Y CB 1.078 39.570 38.460 0.053 0.000 1.303 52 Y HN 0.426 nan 8.280 nan 0.000 0.460 53 Y N 0.784 121.236 120.300 0.253 0.000 2.323 53 Y HA 0.468 5.018 4.550 -0.000 0.000 0.331 53 Y C 0.033 176.037 175.900 0.173 0.000 1.092 53 Y CA -1.851 56.315 58.100 0.110 0.000 1.150 53 Y CB 1.585 40.051 38.460 0.011 0.000 1.200 53 Y HN 0.732 nan 8.280 nan 0.000 0.472 54 E N 3.083 123.396 120.200 0.188 0.000 2.101 54 E HA 0.160 4.510 4.350 -0.000 0.000 0.260 54 E C -0.998 175.456 176.600 -0.243 0.000 0.897 54 E CA -0.624 55.679 56.400 -0.161 0.000 0.744 54 E CB 0.723 30.382 29.700 -0.068 0.000 1.140 54 E HN 0.746 nan 8.360 nan 0.000 0.419 55 Q N 3.610 123.246 119.800 -0.272 0.000 2.296 55 Q HA 0.081 4.421 4.340 -0.000 0.000 0.262 55 Q C -0.926 174.990 176.000 -0.141 0.000 0.981 55 Q CA 0.240 55.939 55.803 -0.173 0.000 0.905 55 Q CB 0.776 29.440 28.738 -0.124 0.000 1.186 55 Q HN 0.529 nan 8.270 nan 0.000 0.399 56 Q N 3.783 123.586 119.800 0.004 0.000 2.310 56 Q HA 0.487 4.827 4.340 -0.000 0.000 0.270 56 Q C -1.182 174.979 176.000 0.268 0.000 1.025 56 Q CA -0.526 55.393 55.803 0.193 0.000 0.772 56 Q CB 2.321 31.300 28.738 0.402 0.000 1.253 56 Q HN 0.484 nan 8.270 nan 0.000 0.450 57 R N 2.027 122.678 120.500 0.252 0.000 2.686 57 R HA 0.671 5.011 4.340 -0.000 0.000 0.286 57 R C -1.359 175.157 176.300 0.361 0.000 0.969 57 R CA -0.611 55.570 56.100 0.134 0.000 0.898 57 R CB 1.717 32.019 30.300 0.005 0.000 1.183 57 R HN 0.719 nan 8.270 nan 0.000 0.456 58 W N 0.743 122.056 121.300 0.023 0.000 2.923 58 W HA 0.569 5.229 4.660 -0.000 0.000 0.373 58 W C -1.908 174.593 176.519 -0.029 0.000 1.205 58 W CA -1.039 56.315 57.345 0.016 0.000 1.180 58 W CB 1.054 30.564 29.460 0.084 0.000 1.477 58 W HN 0.318 nan 8.180 nan 0.000 0.581 59 K N 1.652 122.123 120.400 0.118 0.000 2.513 59 K HA 0.655 4.975 4.320 -0.000 0.000 0.251 59 K C -1.993 174.590 176.600 -0.029 0.000 0.939 59 K CA -0.631 55.621 56.287 -0.059 0.000 0.793 59 K CB 1.668 34.124 32.500 -0.072 0.000 1.241 59 K HN 0.711 nan 8.250 nan 0.000 0.431 60 L N 4.022 125.188 121.223 -0.096 0.000 2.385 60 L HA 0.342 4.682 4.340 -0.000 0.000 0.273 60 L C 0.670 177.477 176.870 -0.104 0.000 0.990 60 L CA -1.038 53.708 54.840 -0.157 0.000 0.821 60 L CB 1.769 43.677 42.059 -0.252 0.000 1.279 60 L HN 0.698 nan 8.230 nan 0.000 0.412 61 N N 0.695 119.344 118.700 -0.086 0.000 2.149 61 N HA -0.167 4.573 4.740 -0.000 0.000 0.188 61 N C 1.742 177.251 175.510 -0.000 0.000 1.019 61 N CA 1.716 54.743 53.050 -0.038 0.000 0.857 61 N CB -0.076 38.400 38.487 -0.018 0.000 0.997 61 N HN 0.713 nan 8.380 nan 0.000 0.426 62 S N -0.200 115.503 115.700 0.006 0.000 2.547 62 S HA 0.015 4.485 4.470 -0.000 0.000 0.235 62 S C 1.470 176.129 174.600 0.097 0.000 0.980 62 S CA 0.468 58.706 58.200 0.063 0.000 0.941 62 S CB -0.293 62.967 63.200 0.099 0.000 0.763 62 S HN 0.263 nan 8.310 nan 0.000 0.532 63 L N 0.138 121.412 121.223 0.085 0.000 2.769 63 L HA 0.425 4.765 4.340 -0.000 0.000 0.240 63 L C 0.413 177.416 176.870 0.222 0.000 1.163 63 L CA -0.170 54.770 54.840 0.167 0.000 0.962 63 L CB -0.100 42.046 42.059 0.145 0.000 1.258 63 L HN 0.276 nan 8.230 nan 0.000 0.513 64 M N 0.211 119.889 119.600 0.130 0.000 2.288 64 M HA 0.303 4.783 4.480 -0.000 0.000 0.334 64 M C -0.865 175.603 176.300 0.280 0.000 1.150 64 M CA -0.086 55.251 55.300 0.062 0.000 1.118 64 M CB 1.140 33.732 32.600 -0.014 0.000 1.501 64 M HN 0.126 nan 8.290 nan 0.000 0.462 65 W N 0.666 122.008 121.300 0.071 0.000 3.137 65 W HA 0.482 5.142 4.660 0.000 0.000 0.324 65 W C -1.865 174.762 176.519 0.180 0.000 1.253 65 W CA -1.000 56.416 57.345 0.119 0.000 1.183 65 W CB 0.427 29.901 29.460 0.023 0.000 1.424 65 W HN 0.394 nan 8.180 nan 0.000 0.566 66 D N 2.811 123.441 120.400 0.383 0.000 2.339 66 D HA 0.311 4.951 4.640 -0.000 0.000 0.241 66 D C -1.432 175.100 176.300 0.386 0.000 1.183 66 D CA -2.392 51.747 54.000 0.232 0.000 0.859 66 D CB 1.847 42.742 40.800 0.159 0.000 1.067 66 D HN 0.067 nan 8.370 nan 0.000 0.484 67 P HA -0.144 nan 4.420 nan 0.000 0.216 67 P C 1.039 178.467 177.300 0.213 0.000 1.150 67 P CA 0.785 64.055 63.100 0.283 0.000 0.843 67 P CB 0.297 31.976 31.700 -0.034 0.000 0.787 68 N N -0.361 118.400 118.700 0.103 0.000 2.192 68 N HA -0.174 4.566 4.740 -0.000 0.000 0.188 68 N C 1.389 176.908 175.510 0.016 0.000 1.013 68 N CA 1.140 54.218 53.050 0.046 0.000 0.863 68 N CB -0.432 38.064 38.487 0.015 0.000 0.990 68 N HN 0.371 nan 8.380 nan 0.000 0.430 69 E N -1.152 119.058 120.200 0.017 0.000 2.489 69 E HA -0.011 4.339 4.350 -0.000 0.000 0.193 69 E C -0.364 175.920 176.600 -0.527 0.000 1.057 69 E CA 0.165 56.415 56.400 -0.250 0.000 0.866 69 E CB 0.262 29.766 29.700 -0.326 0.000 0.916 69 E HN 0.403 nan 8.360 nan 0.000 0.500 70 Y N -0.619 119.709 120.300 0.047 0.000 2.624 70 Y HA 0.273 4.823 4.550 -0.000 0.000 0.302 70 Y C 0.658 176.561 175.900 0.006 0.000 0.939 70 Y CA -0.502 57.591 58.100 -0.012 0.000 1.116 70 Y CB 1.185 39.590 38.460 -0.092 0.000 1.173 70 Y HN -0.008 nan 8.280 nan 0.000 0.631 71 G N 1.658 110.509 108.800 0.084 0.000 2.356 71 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.296 71 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.296 71 G C 0.367 175.315 174.900 0.081 0.000 1.022 71 G CA 0.718 45.854 45.100 0.060 0.000 0.961 71 G HN 0.692 nan 8.290 nan 0.000 0.510 72 N N -2.089 116.671 118.700 0.099 0.000 2.725 72 N HA -0.188 4.552 4.740 -0.000 0.000 0.249 72 N C 0.532 176.116 175.510 0.123 0.000 1.103 72 N CA 1.532 54.633 53.050 0.086 0.000 0.707 72 N CB -1.121 37.389 38.487 0.039 0.000 1.043 72 N HN 0.755 nan 8.380 nan 0.000 0.553 73 I N 1.159 121.855 120.570 0.210 0.000 2.452 73 I HA -0.008 4.162 4.170 -0.000 0.000 0.287 73 I C 1.952 178.325 176.117 0.427 0.000 1.079 73 I CA 0.222 61.681 61.300 0.264 0.000 1.387 73 I CB 0.902 39.025 38.000 0.204 0.000 1.404 73 I HN 0.178 nan 8.210 nan 0.000 0.522 74 T N 0.846 115.576 114.554 0.294 0.000 3.044 74 T HA 0.134 4.484 4.350 -0.000 0.000 0.255 74 T C 0.030 174.976 174.700 0.411 0.000 1.073 74 T CA 0.197 62.435 62.100 0.231 0.000 1.125 74 T CB -0.116 68.808 68.868 0.094 0.000 0.908 74 T HN 0.708 nan 8.240 nan 0.000 0.480 75 D N 0.214 120.884 120.400 0.450 0.000 2.648 75 D HA 0.536 5.176 4.640 -0.000 0.000 0.244 75 D C -0.944 175.583 176.300 0.378 0.000 1.244 75 D CA -1.117 53.127 54.000 0.406 0.000 0.772 75 D CB 0.717 41.605 40.800 0.147 0.000 1.379 75 D HN 0.346 nan 8.370 nan 0.000 0.428 76 F N -2.104 117.951 119.950 0.176 0.000 2.685 76 F HA 0.854 5.381 4.527 -0.000 0.000 0.315 76 F C -1.135 174.704 175.800 0.066 0.000 1.126 76 F CA -1.336 56.705 58.000 0.068 0.000 0.950 76 F CB 1.347 40.330 39.000 -0.027 0.000 1.360 76 F HN 0.210 nan 8.300 nan 0.000 0.469 77 R N 0.438 121.099 120.500 0.268 0.000 2.604 77 R HA 0.775 5.115 4.340 -0.000 0.000 0.287 77 R C -0.963 175.515 176.300 0.297 0.000 0.970 77 R CA -0.648 55.542 56.100 0.151 0.000 0.946 77 R CB 1.842 32.205 30.300 0.105 0.000 1.127 77 R HN 0.921 nan 8.270 nan 0.000 0.473 78 T N -0.149 114.516 114.554 0.185 0.000 2.889 78 T HA 0.252 4.602 4.350 -0.000 0.000 0.315 78 T C -0.983 173.762 174.700 0.075 0.000 1.291 78 T CA -0.581 61.643 62.100 0.207 0.000 1.028 78 T CB 1.209 70.322 68.868 0.408 0.000 1.235 78 T HN 0.511 nan 8.240 nan 0.000 0.491 79 S N 2.089 117.811 115.700 0.037 0.000 2.558 79 S HA 0.283 4.753 4.470 -0.000 0.000 0.293 79 S C 1.727 176.282 174.600 -0.074 0.000 1.292 79 S CA 0.342 58.536 58.200 -0.010 0.000 1.063 79 S CB 0.127 63.314 63.200 -0.022 0.000 0.831 79 S HN 0.963 nan 8.310 nan 0.000 0.499 80 A N 4.671 127.430 122.820 -0.101 0.000 2.076 80 A HA 0.095 4.415 4.320 -0.000 0.000 0.220 80 A C 2.205 179.674 177.584 -0.192 0.000 1.160 80 A CA 1.644 53.536 52.037 -0.243 0.000 0.653 80 A CB -0.982 17.763 19.000 -0.425 0.000 0.801 80 A HN 1.269 nan 8.150 nan 0.000 0.455 81 A N -0.749 121.993 122.820 -0.129 0.000 2.206 81 A HA 0.044 4.364 4.320 -0.000 0.000 0.211 81 A C 1.399 178.902 177.584 -0.136 0.000 1.158 81 A CA 1.229 53.200 52.037 -0.109 0.000 0.761 81 A CB -0.229 18.729 19.000 -0.070 0.000 0.801 81 A HN 0.374 nan 8.150 nan 0.000 0.473 82 D N -0.184 120.091 120.400 -0.208 0.000 2.323 82 D HA 0.126 4.766 4.640 -0.000 0.000 0.209 82 D C 0.769 176.814 176.300 -0.425 0.000 0.973 82 D CA 0.699 54.464 54.000 -0.391 0.000 0.874 82 D CB 0.112 40.548 40.800 -0.607 0.000 0.930 82 D HN 0.711 nan 8.370 nan 0.000 0.521 83 I N -4.390 116.061 120.570 -0.198 0.000 2.892 83 I HA 0.450 4.620 4.170 -0.000 0.000 0.306 83 I C -0.533 175.671 176.117 0.145 0.000 1.078 83 I CA -1.520 59.792 61.300 0.021 0.000 1.032 83 I CB 1.714 39.785 38.000 0.120 0.000 1.229 83 I HN -0.222 nan 8.210 nan 0.000 0.435 84 W N 4.587 125.968 121.300 0.136 0.000 2.231 84 W HA 0.400 5.060 4.660 -0.000 0.000 0.341 84 W C -0.155 176.410 176.519 0.076 0.000 1.298 84 W CA 1.013 58.441 57.345 0.139 0.000 1.266 84 W CB 0.717 30.370 29.460 0.321 0.000 1.172 84 W HN 0.797 nan 8.180 nan 0.000 0.568 85 T N 4.625 118.642 114.554 -0.896 0.000 2.906 85 T HA 0.578 4.928 4.350 -0.000 0.000 0.295 85 T C -2.649 170.940 174.700 -1.851 0.000 1.061 85 T CA -2.174 59.261 62.100 -1.109 0.000 1.000 85 T CB 1.788 70.306 68.868 -0.582 0.000 1.103 85 T HN 0.317 nan 8.240 nan 0.000 0.486 86 P HA 0.239 nan 4.420 nan 0.000 0.275 86 P C -0.339 176.719 177.300 -0.403 0.000 1.228 86 P CA -0.226 62.294 63.100 -0.967 0.000 0.786 86 P CB 0.531 31.930 31.700 -0.502 0.000 0.927 87 D N 2.338 122.674 120.400 -0.106 0.000 3.032 87 D HA 0.051 4.691 4.640 -0.000 0.000 0.241 87 D C 0.234 176.645 176.300 0.185 0.000 1.196 87 D CA -0.238 53.805 54.000 0.071 0.000 0.927 87 D CB -0.612 40.311 40.800 0.204 0.000 1.129 87 D HN 0.054 nan 8.370 nan 0.000 0.458 88 I N 1.005 121.658 120.570 0.139 0.000 2.588 88 I HA 0.172 4.342 4.170 -0.000 0.000 0.283 88 I C 0.620 176.904 176.117 0.280 0.000 1.119 88 I CA 0.141 61.574 61.300 0.221 0.000 1.419 88 I CB 0.485 38.581 38.000 0.161 0.000 1.394 88 I HN 0.044 nan 8.210 nan 0.000 0.562 89 T N 4.358 119.122 114.554 0.350 0.000 2.956 89 T HA 0.553 4.903 4.350 -0.000 0.000 0.312 89 T C -0.217 174.594 174.700 0.184 0.000 1.151 89 T CA -0.637 61.639 62.100 0.293 0.000 1.024 89 T CB 1.897 70.955 68.868 0.318 0.000 1.140 89 T HN 0.707 nan 8.240 nan 0.000 0.473 90 A N 1.587 124.388 122.820 -0.031 0.000 2.488 90 A HA 0.409 4.729 4.320 -0.000 0.000 0.249 90 A C 0.279 177.865 177.584 0.003 0.000 1.083 90 A CA 0.033 51.782 52.037 -0.480 0.000 0.768 90 A CB -0.133 18.563 19.000 -0.506 0.000 1.017 90 A HN 0.880 nan 8.150 nan 0.000 0.496 91 Y N 1.399 121.621 120.300 -0.130 0.000 2.544 91 Y HA 0.043 4.593 4.550 -0.000 0.000 0.286 91 Y C 1.717 177.647 175.900 0.051 0.000 1.141 91 Y CA 0.729 58.878 58.100 0.082 0.000 1.299 91 Y CB -0.073 38.432 38.460 0.075 0.000 1.030 91 Y HN 0.730 nan 8.280 nan 0.000 0.543 92 S N -1.483 114.291 115.700 0.124 0.000 2.901 92 S HA 0.232 4.701 4.470 -0.000 0.000 0.248 92 S C 0.092 174.762 174.600 0.117 0.000 1.021 92 S CA -0.565 57.705 58.200 0.117 0.000 1.090 92 S CB -0.497 62.778 63.200 0.124 0.000 1.039 92 S HN 0.134 nan 8.310 nan 0.000 0.514 93 S N 1.253 116.999 115.700 0.077 0.000 2.592 93 S HA 0.409 4.879 4.470 -0.000 0.000 0.271 93 S C 0.989 175.628 174.600 0.065 0.000 1.326 93 S CA 0.263 58.517 58.200 0.090 0.000 1.024 93 S CB 0.968 64.196 63.200 0.046 0.000 0.921 93 S HN 0.622 nan 8.310 nan 0.000 0.527 94 T N -1.102 113.489 114.554 0.062 0.000 3.044 94 T HA 0.390 4.740 4.350 -0.000 0.000 0.260 94 T C 0.370 175.081 174.700 0.017 0.000 1.019 94 T CA -0.548 61.568 62.100 0.028 0.000 0.921 94 T CB -0.110 68.765 68.868 0.011 0.000 1.053 94 T HN 0.561 nan 8.240 nan 0.000 0.533 95 R N 1.161 121.676 120.500 0.024 0.000 2.707 95 R HA 0.514 4.854 4.340 -0.000 0.000 0.272 95 R C -3.276 173.030 176.300 0.010 0.000 1.011 95 R CA -1.999 54.108 56.100 0.012 0.000 0.893 95 R CB 0.581 30.892 30.300 0.017 0.000 1.233 95 R HN 0.058 nan 8.270 nan 0.000 0.464 96 P HA 0.061 nan 4.420 nan 0.000 0.266 96 P C -0.136 177.170 177.300 0.009 0.000 1.195 96 P CA -0.316 62.778 63.100 -0.010 0.000 0.768 96 P CB 0.467 32.157 31.700 -0.017 0.000 0.838 97 V N 3.771 123.696 119.914 0.019 0.000 2.715 97 V HA -0.002 4.118 4.120 -0.000 0.000 0.299 97 V C 0.673 176.775 176.094 0.014 0.000 1.054 97 V CA 0.272 62.594 62.300 0.037 0.000 1.077 97 V CB 0.257 32.124 31.823 0.073 0.000 0.972 97 V HN 0.495 nan 8.190 nan 0.000 0.484 98 Q N 3.127 122.926 119.800 -0.001 0.000 2.314 98 Q HA 0.427 4.767 4.340 -0.000 0.000 0.259 98 Q C -0.909 175.073 176.000 -0.031 0.000 0.951 98 Q CA -0.603 55.192 55.803 -0.014 0.000 0.909 98 Q CB 1.991 30.719 28.738 -0.017 0.000 1.236 98 Q HN 0.601 nan 8.270 nan 0.000 0.444 99 V N 5.030 124.933 119.914 -0.018 0.000 2.455 99 V HA 0.042 4.162 4.120 -0.000 0.000 0.273 99 V C 0.954 177.030 176.094 -0.030 0.000 1.045 99 V CA 0.186 62.471 62.300 -0.024 0.000 0.976 99 V CB 0.518 32.343 31.823 0.004 0.000 0.993 99 V HN 0.795 nan 8.190 nan 0.000 0.475 100 L N 3.784 124.980 121.223 -0.045 0.000 2.607 100 L HA 0.228 4.568 4.340 -0.000 0.000 0.228 100 L C 0.853 177.702 176.870 -0.036 0.000 1.123 100 L CA 0.275 55.093 54.840 -0.037 0.000 0.890 100 L CB 0.189 42.226 42.059 -0.036 0.000 1.103 100 L HN 0.803 nan 8.230 nan 0.000 0.468 101 S N -1.593 114.081 115.700 -0.044 0.000 2.595 101 S HA 0.665 5.135 4.470 -0.000 0.000 0.281 101 S C -2.826 171.759 174.600 -0.025 0.000 1.117 101 S CA -1.444 56.723 58.200 -0.054 0.000 0.873 101 S CB 1.712 64.845 63.200 -0.110 0.000 1.108 101 S HN -0.233 nan 8.310 nan 0.000 0.477 102 P HA 0.123 nan 4.420 nan 0.000 0.265 102 P C -0.743 176.601 177.300 0.072 0.000 1.187 102 P CA 0.061 63.174 63.100 0.022 0.000 0.766 102 P CB 0.206 31.915 31.700 0.014 0.000 0.820 103 Q N 2.803 122.673 119.800 0.117 0.000 2.844 103 Q HA 0.322 4.662 4.340 -0.000 0.000 0.235 103 Q C -0.137 175.993 176.000 0.215 0.000 1.336 103 Q CA 0.274 56.225 55.803 0.247 0.000 1.026 103 Q CB -0.162 28.682 28.738 0.178 0.000 1.513 103 Q HN 0.482 nan 8.270 nan 0.000 0.577 104 I N 0.419 121.146 120.570 0.262 0.000 2.647 104 I HA 0.635 4.805 4.170 -0.000 0.000 0.295 104 I C -0.449 175.805 176.117 0.229 0.000 1.078 104 I CA -1.034 60.362 61.300 0.160 0.000 1.048 104 I CB 2.160 40.215 38.000 0.091 0.000 1.239 104 I HN 0.259 nan 8.210 nan 0.000 0.421 105 A N 5.193 128.080 122.820 0.113 0.000 2.354 105 A HA 0.877 5.197 4.320 -0.000 0.000 0.321 105 A C -0.992 176.573 177.584 -0.032 0.000 1.125 105 A CA -0.581 51.505 52.037 0.082 0.000 0.799 105 A CB 1.685 20.656 19.000 -0.049 0.000 1.293 105 A HN 0.399 nan 8.150 nan 0.000 0.452 106 V N 1.337 121.196 119.914 -0.091 0.000 2.398 106 V HA 0.475 4.595 4.120 -0.000 0.000 0.286 106 V C -0.477 175.450 176.094 -0.279 0.000 1.026 106 V CA -0.426 61.775 62.300 -0.166 0.000 0.868 106 V CB 1.293 33.051 31.823 -0.107 0.000 0.982 106 V HN 0.611 nan 8.190 nan 0.000 0.443 107 V N 3.956 123.607 119.914 -0.439 0.000 2.448 107 V HA 0.534 4.654 4.120 -0.000 0.000 0.295 107 V C 0.229 176.192 176.094 -0.218 0.000 1.025 107 V CA -0.307 61.736 62.300 -0.429 0.000 0.859 107 V CB 2.039 33.468 31.823 -0.656 0.000 0.988 107 V HN 0.932 nan 8.190 nan 0.000 0.431 108 T N 2.226 116.669 114.554 -0.185 0.000 2.925 108 T HA 0.305 4.655 4.350 -0.000 0.000 0.285 108 T C 1.168 175.485 174.700 -0.639 0.000 1.021 108 T CA -0.065 61.901 62.100 -0.223 0.000 1.042 108 T CB 1.209 69.930 68.868 -0.246 0.000 1.037 108 T HN 1.000 nan 8.240 nan 0.000 0.481 109 H N 1.101 119.511 119.070 -1.099 0.000 2.460 109 H HA -0.141 4.415 4.556 -0.000 0.000 0.297 109 H C 1.473 176.264 175.328 -0.895 0.000 1.103 109 H CA 2.069 57.009 56.048 -1.846 0.000 1.292 109 H CB -0.152 28.757 29.762 -1.423 0.000 1.376 109 H HN 0.575 nan 8.280 nan 0.000 0.531 110 D N -0.237 119.490 120.400 -1.121 0.000 2.363 110 D HA 0.030 4.670 4.640 -0.000 0.000 0.226 110 D C 1.735 177.796 176.300 -0.398 0.000 1.020 110 D CA 0.753 54.345 54.000 -0.679 0.000 0.892 110 D CB -0.452 39.974 40.800 -0.622 0.000 0.900 110 D HN 0.734 nan 8.370 nan 0.000 0.531 111 G N -0.555 108.020 108.800 -0.376 0.000 2.176 111 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.232 111 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.232 111 G C 0.262 175.019 174.900 -0.238 0.000 0.986 111 G CA 0.133 45.104 45.100 -0.216 0.000 0.643 111 G HN 0.408 nan 8.290 nan 0.000 0.522 112 S N -0.200 115.323 115.700 -0.295 0.000 2.549 112 S HA 0.500 4.970 4.470 -0.000 0.000 0.283 112 S C 0.443 174.804 174.600 -0.398 0.000 1.320 112 S CA 0.058 58.066 58.200 -0.320 0.000 1.058 112 S CB 1.946 64.978 63.200 -0.280 0.000 0.882 112 S HN 0.761 nan 8.310 nan 0.000 0.498 113 V N 4.680 124.219 119.914 -0.626 0.000 2.555 113 V HA 0.504 4.624 4.120 -0.000 0.000 0.302 113 V C -0.226 175.429 176.094 -0.731 0.000 1.038 113 V CA -0.605 61.228 62.300 -0.778 0.000 0.887 113 V CB 1.728 32.774 31.823 -1.295 0.000 0.991 113 V HN 0.877 nan 8.190 nan 0.000 0.434 114 M N 5.399 124.743 119.600 -0.427 0.000 2.253 114 M HA 0.645 5.125 4.480 -0.000 0.000 0.314 114 M C -2.215 174.067 176.300 -0.030 0.000 1.019 114 M CA -0.567 54.596 55.300 -0.229 0.000 0.932 114 M CB 1.655 34.165 32.600 -0.150 0.000 1.606 114 M HN 0.665 nan 8.290 nan 0.000 0.430 115 F N 6.905 126.783 119.950 -0.120 0.000 2.562 115 F HA 0.592 5.119 4.527 -0.000 0.000 0.319 115 F C -1.625 174.178 175.800 0.005 0.000 1.154 115 F CA -1.037 56.957 58.000 -0.010 0.000 0.931 115 F CB 1.224 40.318 39.000 0.158 0.000 1.198 115 F HN 0.489 nan 8.300 nan 0.000 0.444 116 I N 8.149 128.452 120.570 -0.446 0.000 2.862 116 I HA 0.253 4.423 4.170 -0.000 0.000 0.285 116 I C -2.547 173.265 176.117 -0.509 0.000 1.339 116 I CA -1.565 59.493 61.300 -0.403 0.000 1.002 116 I CB 0.846 38.702 38.000 -0.239 0.000 1.618 116 I HN 0.296 nan 8.210 nan 0.000 0.593 117 P HA 0.305 nan 4.420 nan 0.000 0.280 117 P C -0.331 176.853 177.300 -0.193 0.000 1.244 117 P CA -0.107 62.719 63.100 -0.458 0.000 0.784 117 P CB 1.653 33.066 31.700 -0.478 0.000 0.913 118 A N 3.772 126.519 122.820 -0.122 0.000 2.310 118 A HA 0.497 4.817 4.320 -0.000 0.000 0.299 118 A C -0.121 177.395 177.584 -0.114 0.000 1.147 118 A CA -0.300 51.742 52.037 0.008 0.000 0.818 118 A CB 0.456 19.514 19.000 0.098 0.000 1.096 118 A HN 0.597 nan 8.150 nan 0.000 0.495 119 Q N 0.469 120.097 119.800 -0.285 0.000 2.379 119 Q HA 0.464 4.804 4.340 -0.000 0.000 0.278 119 Q C -0.954 174.794 176.000 -0.419 0.000 1.068 119 Q CA -0.768 54.825 55.803 -0.351 0.000 0.816 119 Q CB 2.930 31.428 28.738 -0.399 0.000 1.387 119 Q HN 0.764 nan 8.270 nan 0.000 0.413 120 R N 1.813 122.192 120.500 -0.202 0.000 2.387 120 R HA 0.582 4.922 4.340 -0.000 0.000 0.314 120 R C -1.701 174.587 176.300 -0.021 0.000 0.958 120 R CA -0.630 55.401 56.100 -0.115 0.000 0.846 120 R CB 0.921 31.190 30.300 -0.051 0.000 1.147 120 R HN 0.550 nan 8.270 nan 0.000 0.447 121 L N 2.555 123.826 121.223 0.080 0.000 2.381 121 L HA 0.443 4.783 4.340 -0.000 0.000 0.274 121 L C -1.246 175.768 176.870 0.240 0.000 0.988 121 L CA -0.013 54.940 54.840 0.188 0.000 0.824 121 L CB 2.412 44.677 42.059 0.345 0.000 1.263 121 L HN 0.481 nan 8.230 nan 0.000 0.410 122 S N 5.297 121.108 115.700 0.184 0.000 2.438 122 S HA 0.740 5.210 4.470 -0.000 0.000 0.293 122 S C -0.724 174.018 174.600 0.236 0.000 1.141 122 S CA -0.344 57.956 58.200 0.166 0.000 1.080 122 S CB 0.223 63.462 63.200 0.065 0.000 0.978 122 S HN 0.517 nan 8.310 nan 0.000 0.479 123 F N 0.415 120.366 119.950 0.002 0.000 2.650 123 F HA 0.717 5.244 4.527 -0.000 0.000 0.320 123 F C -0.779 175.016 175.800 -0.008 0.000 1.091 123 F CA -1.693 56.299 58.000 -0.014 0.000 0.962 123 F CB 1.010 39.986 39.000 -0.039 0.000 1.363 123 F HN 0.246 nan 8.300 nan 0.000 0.482 124 M N 2.832 122.406 119.600 -0.042 0.000 2.185 124 M HA 0.458 4.938 4.480 -0.000 0.000 0.357 124 M C -0.799 175.371 176.300 -0.216 0.000 1.260 124 M CA -0.321 54.901 55.300 -0.129 0.000 1.124 124 M CB 0.990 33.589 32.600 -0.001 0.000 1.600 124 M HN 0.777 nan 8.290 nan 0.000 0.467 125 c N 3.189 121.631 118.600 -0.263 0.000 3.178 125 c HA 0.266 4.836 4.570 -0.000 0.000 0.428 125 c C -1.753 172.249 174.090 -0.146 0.000 0.967 125 c CA -0.973 55.225 56.329 -0.219 0.000 1.205 125 c CB 1.242 43.470 42.510 -0.470 0.000 1.584 125 c HN 0.945 nan 8.230 nan 0.000 0.591 126 D N 6.781 127.132 120.400 -0.080 0.000 2.359 126 D HA 0.448 5.088 4.640 -0.000 0.000 0.230 126 D C -1.131 175.124 176.300 -0.075 0.000 1.118 126 D CA -1.971 51.989 54.000 -0.068 0.000 0.844 126 D CB 1.683 42.454 40.800 -0.049 0.000 1.059 126 D HN 0.531 nan 8.370 nan 0.000 0.493 127 P HA 0.017 nan 4.420 nan 0.000 0.249 127 P C 0.075 177.317 177.300 -0.097 0.000 1.229 127 P CA -0.120 62.924 63.100 -0.094 0.000 0.788 127 P CB 0.010 31.683 31.700 -0.046 0.000 1.072 128 T N 1.059 115.571 114.554 -0.069 0.000 2.778 128 T HA 0.270 4.620 4.350 -0.000 0.000 0.282 128 T C 1.456 176.111 174.700 -0.075 0.000 0.983 128 T CA 1.769 63.836 62.100 -0.055 0.000 1.193 128 T CB -0.395 68.448 68.868 -0.041 0.000 0.938 128 T HN 0.397 nan 8.240 nan 0.000 0.523 129 G N 2.463 111.224 108.800 -0.065 0.000 2.255 129 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.196 129 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.196 129 G C 1.051 175.899 174.900 -0.087 0.000 0.998 129 G CA 0.048 45.104 45.100 -0.073 0.000 0.656 129 G HN 0.691 nan 8.290 nan 0.000 0.490 130 V N 2.265 122.116 119.914 -0.104 0.000 3.026 130 V HA -0.018 4.102 4.120 -0.000 0.000 0.265 130 V C 2.074 178.179 176.094 0.018 0.000 1.121 130 V CA 2.798 65.032 62.300 -0.109 0.000 1.142 130 V CB -0.286 31.477 31.823 -0.100 0.000 0.730 130 V HN 0.650 nan 8.190 nan 0.000 0.503 131 D N -0.133 120.281 120.400 0.024 0.000 2.339 131 D HA 0.011 4.651 4.640 -0.000 0.000 0.217 131 D C 0.974 177.282 176.300 0.014 0.000 1.050 131 D CA 0.658 54.681 54.000 0.039 0.000 0.856 131 D CB -0.016 40.807 40.800 0.038 0.000 0.922 131 D HN 0.624 nan 8.370 nan 0.000 0.518 132 S N 0.124 115.819 115.700 -0.008 0.000 2.586 132 S HA 0.073 4.543 4.470 -0.000 0.000 0.274 132 S C 1.084 175.677 174.600 -0.011 0.000 1.281 132 S CA -0.718 57.474 58.200 -0.013 0.000 1.035 132 S CB 2.763 65.946 63.200 -0.027 0.000 0.962 132 S HN -0.026 nan 8.310 nan 0.000 0.512 133 E N 0.851 121.047 120.200 -0.007 0.000 2.219 133 E HA -0.229 4.120 4.350 -0.000 0.000 0.198 133 E C 0.861 177.453 176.600 -0.013 0.000 0.998 133 E CA 1.226 57.623 56.400 -0.005 0.000 0.818 133 E CB 0.039 29.736 29.700 -0.004 0.000 0.741 133 E HN 0.870 nan 8.360 nan 0.000 0.477 134 E N -0.248 119.938 120.200 -0.023 0.000 2.496 134 E HA 0.175 4.525 4.350 -0.000 0.000 0.200 134 E C -0.053 176.514 176.600 -0.054 0.000 1.016 134 E CA 0.342 56.724 56.400 -0.031 0.000 0.962 134 E CB -0.063 29.621 29.700 -0.027 0.000 1.071 134 E HN 0.315 nan 8.360 nan 0.000 0.457 135 G N 0.624 109.385 108.800 -0.066 0.000 2.881 135 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.681 135 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.681 135 G C -0.525 174.257 174.900 -0.196 0.000 1.567 135 G CA -0.012 45.008 45.100 -0.135 0.000 1.013 135 G HN 0.239 nan 8.290 nan 0.000 0.580 136 V N 1.845 121.534 119.914 -0.375 0.000 2.547 136 V HA 0.840 4.960 4.120 -0.000 0.000 0.299 136 V C 0.705 176.541 176.094 -0.429 0.000 1.040 136 V CA 0.260 62.331 62.300 -0.381 0.000 0.913 136 V CB 1.991 33.578 31.823 -0.394 0.000 0.992 136 V HN 1.278 nan 8.190 nan 0.000 0.449 137 T N 5.141 119.578 114.554 -0.196 0.000 2.859 137 T HA 0.638 4.988 4.350 -0.000 0.000 0.281 137 T C -0.600 174.108 174.700 0.013 0.000 1.005 137 T CA -0.332 61.723 62.100 -0.075 0.000 1.025 137 T CB 1.109 69.957 68.868 -0.033 0.000 0.977 137 T HN 0.822 nan 8.240 nan 0.000 0.458 138 c N 1.557 120.242 118.600 0.143 0.000 3.236 138 c HA 0.963 5.533 4.570 -0.000 0.000 0.312 138 c C -0.574 173.651 174.090 0.224 0.000 1.374 138 c CA -0.765 55.695 56.329 0.219 0.000 1.455 138 c CB 1.537 44.260 42.510 0.356 0.000 1.834 138 c HN 1.082 nan 8.230 nan 0.000 0.460 139 A N 0.840 123.820 122.820 0.267 0.000 2.429 139 A HA 0.775 5.095 4.320 -0.000 0.000 0.289 139 A C -1.384 176.265 177.584 0.109 0.000 1.043 139 A CA -0.370 51.743 52.037 0.128 0.000 0.722 139 A CB 1.358 20.409 19.000 0.084 0.000 1.243 139 A HN 1.522 nan 8.150 nan 0.000 0.415 140 V N 2.543 122.380 119.914 -0.127 0.000 2.760 140 V HA 0.667 4.787 4.120 -0.000 0.000 0.309 140 V C -0.996 174.909 176.094 -0.316 0.000 1.077 140 V CA -0.716 61.427 62.300 -0.261 0.000 0.910 140 V CB 2.022 33.431 31.823 -0.691 0.000 1.008 140 V HN 0.885 nan 8.190 nan 0.000 0.424 141 K N 4.887 125.117 120.400 -0.284 0.000 2.123 141 K HA 0.640 4.960 4.320 -0.000 0.000 0.259 141 K C -1.498 174.707 176.600 -0.657 0.000 0.960 141 K CA -0.284 55.831 56.287 -0.287 0.000 0.872 141 K CB 1.845 34.299 32.500 -0.076 0.000 1.079 141 K HN 0.587 nan 8.250 nan 0.000 0.440 142 F N 0.031 119.743 119.950 -0.397 0.000 2.507 142 F HA 0.664 5.191 4.527 -0.000 0.000 0.327 142 F C 0.815 176.263 175.800 -0.586 0.000 1.068 142 F CA -0.219 57.526 58.000 -0.426 0.000 0.965 142 F CB 2.358 41.320 39.000 -0.063 0.000 1.192 142 F HN 0.627 nan 8.300 nan 0.000 0.476 143 G N 0.072 108.702 108.800 -0.283 0.000 2.495 143 G HA2 0.379 4.339 3.960 -0.000 0.000 0.294 143 G HA3 0.379 4.339 3.960 -0.000 0.000 0.294 143 G C -1.606 173.503 174.900 0.349 0.000 1.397 143 G CA -0.864 44.263 45.100 0.044 0.000 0.790 143 G HN 0.642 nan 8.290 nan 0.000 0.486 144 S N -0.705 115.232 115.700 0.396 0.000 2.572 144 S HA 0.151 4.621 4.470 -0.000 0.000 0.279 144 S C 0.937 175.874 174.600 0.562 0.000 1.341 144 S CA 0.036 58.507 58.200 0.452 0.000 1.043 144 S CB 0.405 63.879 63.200 0.456 0.000 0.887 144 S HN 0.613 nan 8.310 nan 0.000 0.516 145 W N 3.818 125.292 121.300 0.290 0.000 2.494 145 W HA 0.046 4.706 4.660 -0.000 0.000 0.286 145 W C 1.139 177.719 176.519 0.102 0.000 1.218 145 W CA 1.234 58.694 57.345 0.191 0.000 1.313 145 W CB 0.125 29.659 29.460 0.124 0.000 1.105 145 W HN 0.704 nan 8.180 nan 0.000 0.561 146 V N -3.317 116.681 119.914 0.140 0.000 3.398 146 V HA 0.282 4.402 4.120 -0.000 0.000 0.298 146 V C -0.682 175.347 176.094 -0.108 0.000 1.496 146 V CA -0.286 61.968 62.300 -0.076 0.000 1.044 146 V CB -0.988 30.756 31.823 -0.132 0.000 0.880 146 V HN -0.044 nan 8.190 nan 0.000 0.443 147 Y N 2.688 123.102 120.300 0.191 0.000 2.328 147 Y HA 0.695 5.245 4.550 -0.000 0.000 0.337 147 Y C 1.167 177.151 175.900 0.140 0.000 1.008 147 Y CA -0.048 58.150 58.100 0.163 0.000 1.129 147 Y CB 1.593 40.156 38.460 0.170 0.000 1.185 147 Y HN 0.308 nan 8.280 nan 0.000 0.476 148 S N 0.844 116.636 115.700 0.154 0.000 2.634 148 S HA 0.259 4.729 4.470 -0.000 0.000 0.261 148 S C 1.495 176.022 174.600 -0.122 0.000 1.271 148 S CA -0.284 57.765 58.200 -0.252 0.000 0.985 148 S CB 1.044 63.859 63.200 -0.641 0.000 0.968 148 S HN 0.935 nan 8.310 nan 0.000 0.568 149 G N -0.325 108.299 108.800 -0.294 0.000 2.586 149 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.215 149 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.215 149 G C 0.648 175.540 174.900 -0.013 0.000 1.128 149 G CA 0.171 45.183 45.100 -0.146 0.000 0.774 149 G HN 0.608 nan 8.290 nan 0.000 0.543 150 F N 0.532 120.440 119.950 -0.070 0.000 2.456 150 F HA 0.192 4.719 4.527 -0.000 0.000 0.298 150 F C 2.389 178.188 175.800 -0.000 0.000 1.104 150 F CA 0.540 58.521 58.000 -0.032 0.000 1.435 150 F CB 0.049 39.026 39.000 -0.038 0.000 1.078 150 F HN 0.208 nan 8.300 nan 0.000 0.546 151 E N -0.664 119.662 120.200 0.210 0.000 2.228 151 E HA 0.247 4.597 4.350 -0.000 0.000 0.197 151 E C 0.211 176.833 176.600 0.037 0.000 0.909 151 E CA 0.460 56.947 56.400 0.145 0.000 0.911 151 E CB 0.642 30.519 29.700 0.294 0.000 0.887 151 E HN 0.059 nan 8.360 nan 0.000 0.481 152 I N 1.700 122.310 120.570 0.068 0.000 2.410 152 I HA 0.220 4.390 4.170 -0.000 0.000 0.286 152 I C -1.067 175.091 176.117 0.068 0.000 1.009 152 I CA -0.837 60.485 61.300 0.036 0.000 1.111 152 I CB 1.604 39.630 38.000 0.043 0.000 1.262 152 I HN -0.051 nan 8.210 nan 0.000 0.443 153 D N 7.747 128.182 120.400 0.058 0.000 2.317 153 D HA 0.383 5.023 4.640 -0.000 0.000 0.234 153 D C -0.587 175.750 176.300 0.062 0.000 1.112 153 D CA -0.122 53.912 54.000 0.057 0.000 0.840 153 D CB 1.069 41.901 40.800 0.054 0.000 1.078 153 D HN 0.319 nan 8.370 nan 0.000 0.486 154 L N 3.395 124.656 121.223 0.063 0.000 2.399 154 L HA 0.465 4.805 4.340 -0.000 0.000 0.266 154 L C 0.496 177.395 176.870 0.049 0.000 1.114 154 L CA -0.412 54.466 54.840 0.063 0.000 0.804 154 L CB 1.116 43.219 42.059 0.073 0.000 1.146 154 L HN 0.345 nan 8.230 nan 0.000 0.451 155 K N 0.651 121.076 120.400 0.042 0.000 2.551 155 K HA 0.509 4.829 4.320 -0.000 0.000 0.269 155 K C -1.232 175.379 176.600 0.017 0.000 0.949 155 K CA -0.509 55.796 56.287 0.031 0.000 0.849 155 K CB 2.418 34.937 32.500 0.033 0.000 1.411 155 K HN 0.719 nan 8.250 nan 0.000 0.432 156 T N -1.649 112.913 114.554 0.014 0.000 2.916 156 T HA 0.358 4.708 4.350 -0.000 0.000 0.292 156 T C 0.060 174.762 174.700 0.003 0.000 1.064 156 T CA -0.722 61.380 62.100 0.003 0.000 1.011 156 T CB 1.477 70.354 68.868 0.015 0.000 1.152 156 T HN 0.458 nan 8.240 nan 0.000 0.510 157 D N 0.231 120.629 120.400 -0.003 0.000 2.305 157 D HA 0.155 4.795 4.640 -0.000 0.000 0.206 157 D C 0.677 176.979 176.300 0.003 0.000 0.974 157 D CA 0.888 54.887 54.000 -0.002 0.000 0.871 157 D CB 0.737 41.532 40.800 -0.007 0.000 0.947 157 D HN 0.703 nan 8.370 nan 0.000 0.516 158 T N -0.080 114.479 114.554 0.007 0.000 2.886 158 T HA 0.127 4.477 4.350 -0.000 0.000 0.330 158 T C -0.835 173.876 174.700 0.018 0.000 1.488 158 T CA -0.687 61.420 62.100 0.011 0.000 1.054 158 T CB 1.787 70.661 68.868 0.010 0.000 1.348 158 T HN -0.184 nan 8.240 nan 0.000 0.489 159 D N 1.366 121.777 120.400 0.018 0.000 2.354 159 D HA 0.048 4.688 4.640 -0.000 0.000 0.209 159 D C 0.300 176.612 176.300 0.021 0.000 1.015 159 D CA 0.148 54.161 54.000 0.022 0.000 0.867 159 D CB 0.172 40.983 40.800 0.017 0.000 0.933 159 D HN 0.335 nan 8.370 nan 0.000 0.520 160 Q N 1.369 121.180 119.800 0.018 0.000 2.307 160 Q HA 0.194 4.534 4.340 -0.000 0.000 0.261 160 Q C -0.131 175.885 176.000 0.026 0.000 1.051 160 Q CA -0.277 55.536 55.803 0.016 0.000 0.911 160 Q CB 1.590 30.336 28.738 0.013 0.000 1.227 160 Q HN 0.065 nan 8.270 nan 0.000 0.418 161 V N 3.153 123.082 119.914 0.026 0.000 2.599 161 V HA -0.106 4.014 4.120 -0.000 0.000 0.300 161 V C 0.703 176.818 176.094 0.035 0.000 1.034 161 V CA -0.059 62.266 62.300 0.042 0.000 1.115 161 V CB 0.527 32.358 31.823 0.014 0.000 0.934 161 V HN 0.618 nan 8.190 nan 0.000 0.485 162 D N 4.394 124.825 120.400 0.051 0.000 2.401 162 D HA 0.092 4.732 4.640 -0.000 0.000 0.254 162 D C 0.394 176.725 176.300 0.051 0.000 1.192 162 D CA 0.398 54.427 54.000 0.048 0.000 0.885 162 D CB 0.747 41.582 40.800 0.057 0.000 1.147 162 D HN 0.480 nan 8.370 nan 0.000 0.478 163 L N 2.792 124.042 121.223 0.046 0.000 3.069 163 L HA 0.036 4.376 4.340 -0.000 0.000 0.271 163 L C 1.912 178.837 176.870 0.090 0.000 1.201 163 L CA -0.073 54.803 54.840 0.060 0.000 1.015 163 L CB 0.205 42.265 42.059 0.001 0.000 1.371 163 L HN 0.348 nan 8.230 nan 0.000 0.574 164 S N -2.131 113.614 115.700 0.073 0.000 2.515 164 S HA -0.040 4.430 4.470 -0.000 0.000 0.231 164 S C 1.460 176.113 174.600 0.088 0.000 0.987 164 S CA 0.640 58.884 58.200 0.073 0.000 0.936 164 S CB 0.002 63.238 63.200 0.060 0.000 0.766 164 S HN 0.246 nan 8.310 nan 0.000 0.528 165 S N 0.213 115.969 115.700 0.093 0.000 2.593 165 S HA 0.335 4.805 4.470 -0.000 0.000 0.236 165 S C -0.317 174.337 174.600 0.089 0.000 0.991 165 S CA -0.720 57.527 58.200 0.077 0.000 0.963 165 S CB -0.208 63.012 63.200 0.034 0.000 0.865 165 S HN 0.630 nan 8.310 nan 0.000 0.488 166 Y N 2.511 122.824 120.300 0.022 0.000 2.511 166 Y HA 0.162 4.712 4.550 -0.000 0.000 0.332 166 Y C 0.067 176.023 175.900 0.094 0.000 1.177 166 Y CA -0.902 57.221 58.100 0.039 0.000 1.422 166 Y CB 0.158 38.632 38.460 0.024 0.000 1.271 166 Y HN 0.291 nan 8.280 nan 0.000 0.550 167 Y N 6.567 126.506 120.300 -0.601 0.000 2.754 167 Y HA 0.176 4.726 4.550 -0.000 0.000 0.349 167 Y C 1.021 176.817 175.900 -0.173 0.000 1.179 167 Y CA -0.465 57.425 58.100 -0.350 0.000 1.538 167 Y CB 0.156 38.392 38.460 -0.373 0.000 1.200 167 Y HN 0.794 nan 8.280 nan 0.000 0.522 168 A N 3.630 126.302 122.820 -0.246 0.000 2.024 168 A HA -0.148 4.172 4.320 -0.000 0.000 0.220 168 A C 1.838 179.160 177.584 -0.436 0.000 1.164 168 A CA 1.909 53.817 52.037 -0.214 0.000 0.643 168 A CB -0.401 18.543 19.000 -0.094 0.000 0.806 168 A HN 0.642 nan 8.150 nan 0.000 0.451 169 S N -0.274 114.796 115.700 -1.049 0.000 2.561 169 S HA 0.239 4.709 4.470 -0.000 0.000 0.245 169 S C 0.545 174.662 174.600 -0.806 0.000 1.001 169 S CA 0.102 57.815 58.200 -0.812 0.000 1.002 169 S CB -0.125 62.736 63.200 -0.565 0.000 0.805 169 S HN 0.547 nan 8.310 nan 0.000 0.458 170 S N 1.740 117.018 115.700 -0.703 0.000 2.569 170 S HA 0.066 4.536 4.470 -0.000 0.000 0.274 170 S C 1.424 175.962 174.600 -0.103 0.000 1.353 170 S CA -0.118 57.993 58.200 -0.148 0.000 1.023 170 S CB 0.422 63.623 63.200 0.002 0.000 0.876 170 S HN 0.220 nan 8.310 nan 0.000 0.540 171 K N 1.770 122.094 120.400 -0.126 0.000 2.283 171 K HA -0.022 4.298 4.320 -0.000 0.000 0.202 171 K C -0.439 175.809 176.600 -0.587 0.000 1.048 171 K CA 1.058 57.103 56.287 -0.403 0.000 0.948 171 K CB -0.210 31.926 32.500 -0.606 0.000 0.742 171 K HN 0.653 nan 8.250 nan 0.000 0.458 172 Y N 1.633 122.022 120.300 0.147 0.000 2.341 172 Y HA 0.177 4.727 4.550 -0.000 0.000 0.338 172 Y C 0.030 176.070 175.900 0.234 0.000 0.965 172 Y CA -1.522 56.703 58.100 0.208 0.000 1.108 172 Y CB 1.070 39.669 38.460 0.232 0.000 1.180 172 Y HN -0.007 nan 8.280 nan 0.000 0.458 173 E N 2.810 123.183 120.200 0.288 0.000 2.283 173 E HA 0.402 4.752 4.350 -0.000 0.000 0.278 173 E C -0.761 175.890 176.600 0.085 0.000 1.027 173 E CA -0.748 55.747 56.400 0.158 0.000 0.843 173 E CB 1.255 31.008 29.700 0.090 0.000 1.062 173 E HN 0.354 nan 8.360 nan 0.000 0.401 174 I N 4.080 124.546 120.570 -0.172 0.000 2.471 174 I HA -0.021 4.149 4.170 -0.000 0.000 0.286 174 I C 1.011 177.089 176.117 -0.064 0.000 1.079 174 I CA -0.036 61.158 61.300 -0.176 0.000 1.398 174 I CB 0.526 38.247 38.000 -0.464 0.000 1.403 174 I HN 0.811 nan 8.210 nan 0.000 0.530 175 L N 4.621 125.850 121.223 0.009 0.000 2.253 175 L HA 0.064 4.404 4.340 -0.000 0.000 0.205 175 L C 0.653 177.517 176.870 -0.009 0.000 1.078 175 L CA 0.552 55.394 54.840 0.004 0.000 0.805 175 L CB -0.057 42.012 42.059 0.016 0.000 0.963 175 L HN 0.809 nan 8.230 nan 0.000 0.459 176 S N -1.119 114.579 115.700 -0.005 0.000 2.558 176 S HA 0.758 5.228 4.470 -0.000 0.000 0.277 176 S C -1.123 173.470 174.600 -0.012 0.000 1.143 176 S CA -0.435 57.757 58.200 -0.013 0.000 0.865 176 S CB 2.160 65.358 63.200 -0.003 0.000 1.102 176 S HN 0.086 nan 8.310 nan 0.000 0.454 177 A N 1.673 124.478 122.820 -0.025 0.000 2.429 177 A HA 0.880 5.199 4.320 -0.000 0.000 0.289 177 A C -0.216 177.354 177.584 -0.023 0.000 1.043 177 A CA -0.282 51.736 52.037 -0.032 0.000 0.722 177 A CB 1.245 20.210 19.000 -0.058 0.000 1.243 177 A HN 1.858 nan 8.150 nan 0.000 0.415 178 T N -0.142 114.398 114.554 -0.024 0.000 2.907 178 T HA 0.743 5.093 4.350 -0.000 0.000 0.292 178 T C -0.821 173.870 174.700 -0.016 0.000 1.043 178 T CA -0.683 61.411 62.100 -0.010 0.000 1.003 178 T CB 1.653 70.520 68.868 -0.002 0.000 1.084 178 T HN 0.906 nan 8.240 nan 0.000 0.483 179 Q N 0.859 120.668 119.800 0.015 0.000 2.303 179 Q HA 0.577 4.917 4.340 -0.000 0.000 0.267 179 Q C -1.458 174.569 176.000 0.046 0.000 1.011 179 Q CA -0.892 54.937 55.803 0.043 0.000 0.740 179 Q CB 1.469 30.286 28.738 0.132 0.000 1.250 179 Q HN 0.649 nan 8.270 nan 0.000 0.458 180 T N 1.828 116.405 114.554 0.039 0.000 2.809 180 T HA 0.370 4.720 4.350 -0.000 0.000 0.284 180 T C -0.481 174.243 174.700 0.040 0.000 0.992 180 T CA -0.751 61.368 62.100 0.033 0.000 0.957 180 T CB 1.529 70.410 68.868 0.023 0.000 0.942 180 T HN 0.542 nan 8.240 nan 0.000 0.439 181 R N 2.725 123.248 120.500 0.037 0.000 2.449 181 R HA 0.208 4.548 4.340 -0.000 0.000 0.296 181 R C -0.355 175.962 176.300 0.028 0.000 1.047 181 R CA 0.174 56.297 56.100 0.037 0.000 1.018 181 R CB 0.422 30.740 30.300 0.031 0.000 0.962 181 R HN 0.648 nan 8.270 nan 0.000 0.428 182 Q N 2.120 121.937 119.800 0.029 0.000 2.399 182 Q HA 0.513 4.853 4.340 -0.000 0.000 0.276 182 Q C -1.380 174.616 176.000 -0.008 0.000 1.098 182 Q CA -1.076 54.736 55.803 0.015 0.000 0.827 182 Q CB 2.950 31.705 28.738 0.027 0.000 1.386 182 Q HN 0.382 nan 8.270 nan 0.000 0.443 183 V N 1.945 121.830 119.914 -0.048 0.000 2.531 183 V HA 0.410 4.530 4.120 -0.000 0.000 0.301 183 V C -0.723 175.233 176.094 -0.229 0.000 1.034 183 V CA -0.871 61.346 62.300 -0.138 0.000 0.865 183 V CB 1.617 33.351 31.823 -0.149 0.000 0.995 183 V HN 0.659 nan 8.190 nan 0.000 0.424 184 Q N 2.496 122.090 119.800 -0.343 0.000 2.399 184 Q HA 0.672 5.012 4.340 -0.000 0.000 0.276 184 Q C -1.402 174.120 176.000 -0.797 0.000 1.098 184 Q CA -0.754 54.788 55.803 -0.435 0.000 0.827 184 Q CB 3.066 31.630 28.738 -0.291 0.000 1.386 184 Q HN 0.867 nan 8.270 nan 0.000 0.443 185 H N -0.118 118.644 119.070 -0.515 0.000 2.806 185 H HA 0.544 5.100 4.556 -0.000 0.000 0.367 185 H C -1.434 173.610 175.328 -0.474 0.000 1.136 185 H CA -0.486 55.287 56.048 -0.458 0.000 1.178 185 H CB 1.460 31.110 29.762 -0.187 0.000 1.718 185 H HN 0.412 nan 8.280 nan 0.000 0.540 186 Y N 0.354 120.764 120.300 0.183 0.000 2.354 186 Y HA 0.166 4.716 4.550 -0.000 0.000 0.330 186 Y C 1.188 177.135 175.900 0.077 0.000 1.011 186 Y CA -1.001 57.149 58.100 0.082 0.000 1.099 186 Y CB 1.984 40.453 38.460 0.015 0.000 1.179 186 Y HN 0.666 nan 8.280 nan 0.000 0.442 187 S N 1.278 117.086 115.700 0.181 0.000 2.423 187 S HA -0.250 4.220 4.470 -0.000 0.000 0.238 187 S C 2.207 176.871 174.600 0.107 0.000 1.028 187 S CA 2.064 60.329 58.200 0.107 0.000 1.000 187 S CB -0.423 62.820 63.200 0.070 0.000 0.797 187 S HN 1.002 nan 8.310 nan 0.000 0.487 188 C N 0.871 120.247 119.300 0.127 0.000 2.382 188 C HA -0.063 4.397 4.460 -0.000 0.000 0.274 188 C C 1.157 176.215 174.990 0.113 0.000 1.180 188 C CA -0.174 58.901 59.018 0.095 0.000 1.799 188 C CB -2.111 25.671 27.740 0.070 0.000 2.094 188 C HN 0.662 nan 8.230 nan 0.000 0.468 189 C N 0.027 119.428 119.300 0.168 0.000 2.701 189 C HA 0.537 4.997 4.460 -0.000 0.000 0.336 189 C C -2.443 172.640 174.990 0.154 0.000 1.123 189 C CA -0.694 58.428 59.018 0.174 0.000 1.326 189 C CB 1.546 29.443 27.740 0.262 0.000 1.833 189 C HN 0.462 nan 8.230 nan 0.000 0.473 190 P HA 0.179 nan 4.420 nan 0.000 0.214 190 P C -0.372 176.999 177.300 0.118 0.000 1.807 190 P CA 0.722 63.887 63.100 0.109 0.000 0.921 190 P CB 0.016 31.783 31.700 0.112 0.000 1.835 191 E N 0.445 120.619 120.200 -0.043 0.000 2.413 191 E HA 0.505 4.855 4.350 -0.000 0.000 0.277 191 E C -3.260 173.017 176.600 -0.538 0.000 0.958 191 E CA -2.729 53.355 56.400 -0.525 0.000 0.779 191 E CB 1.773 31.034 29.700 -0.733 0.000 1.278 191 E HN -0.063 nan 8.360 nan 0.000 0.456 192 P HA 0.277 nan 4.420 nan 0.000 0.282 192 P C -1.304 175.580 177.300 -0.693 0.000 1.249 192 P CA -0.296 62.463 63.100 -0.569 0.000 0.806 192 P CB 0.399 31.841 31.700 -0.430 0.000 0.984 193 Y N 0.894 120.984 120.300 -0.351 0.000 2.393 193 Y HA 0.488 5.038 4.550 -0.000 0.000 0.341 193 Y C 0.712 176.533 175.900 -0.132 0.000 0.988 193 Y CA -0.704 57.295 58.100 -0.170 0.000 1.078 193 Y CB 1.646 40.064 38.460 -0.070 0.000 1.203 193 Y HN 0.124 nan 8.280 nan 0.000 0.453 194 I N 3.234 123.872 120.570 0.114 0.000 2.693 194 I HA 0.480 4.650 4.170 -0.000 0.000 0.303 194 I C -1.294 174.922 176.117 0.163 0.000 1.025 194 I CA -0.984 60.366 61.300 0.085 0.000 1.086 194 I CB 2.251 40.281 38.000 0.049 0.000 1.268 194 I HN 0.612 nan 8.210 nan 0.000 0.440 195 D N 3.357 123.825 120.400 0.113 0.000 2.804 195 D HA 0.169 4.809 4.640 -0.000 0.000 0.209 195 D C -1.104 175.235 176.300 0.065 0.000 1.314 195 D CA -0.354 53.698 54.000 0.087 0.000 0.894 195 D CB 1.405 42.280 40.800 0.124 0.000 1.615 195 D HN 0.105 nan 8.370 nan 0.000 0.571 196 V N 2.409 122.376 119.914 0.088 0.000 2.439 196 V HA 0.180 4.300 4.120 -0.000 0.000 0.271 196 V C 0.421 176.587 176.094 0.120 0.000 1.040 196 V CA -0.334 62.035 62.300 0.116 0.000 1.002 196 V CB 0.519 32.441 31.823 0.163 0.000 1.000 196 V HN 0.550 nan 8.190 nan 0.000 0.477 197 N N 4.713 123.451 118.700 0.064 0.000 2.462 197 N HA 0.270 5.010 4.740 -0.000 0.000 0.242 197 N C -0.809 174.693 175.510 -0.013 0.000 1.010 197 N CA -0.500 52.564 53.050 0.023 0.000 0.939 197 N CB 1.099 39.596 38.487 0.018 0.000 1.127 197 N HN 0.571 nan 8.380 nan 0.000 0.509 198 L N 5.155 126.333 121.223 -0.075 0.000 2.325 198 L HA 0.419 4.759 4.340 -0.000 0.000 0.284 198 L C -1.140 175.642 176.870 -0.147 0.000 1.089 198 L CA -0.172 54.546 54.840 -0.204 0.000 0.836 198 L CB 0.496 42.283 42.059 -0.454 0.000 1.184 198 L HN 0.271 nan 8.230 nan 0.000 0.444 199 V N 6.153 126.016 119.914 -0.085 0.000 2.409 199 V HA 0.559 4.679 4.120 -0.000 0.000 0.291 199 V C -0.427 175.662 176.094 -0.007 0.000 1.020 199 V CA -0.624 61.661 62.300 -0.025 0.000 0.848 199 V CB 1.834 33.656 31.823 -0.003 0.000 0.990 199 V HN 0.490 nan 8.190 nan 0.000 0.430 200 V N 4.848 124.795 119.914 0.056 0.000 2.588 200 V HA 0.512 4.632 4.120 -0.000 0.000 0.304 200 V C -0.270 175.959 176.094 0.225 0.000 1.042 200 V CA -0.900 61.464 62.300 0.106 0.000 0.877 200 V CB 2.056 33.932 31.823 0.088 0.000 0.996 200 V HN 0.837 nan 8.190 nan 0.000 0.425 201 K N 5.195 125.700 120.400 0.174 0.000 2.274 201 K HA 0.771 5.091 4.320 -0.000 0.000 0.262 201 K C -1.423 175.304 176.600 0.212 0.000 0.961 201 K CA -0.427 55.936 56.287 0.126 0.000 0.833 201 K CB 1.389 33.907 32.500 0.031 0.000 1.102 201 K HN 0.628 nan 8.250 nan 0.000 0.436 202 F N 1.024 120.964 119.950 -0.016 0.000 2.686 202 F HA 0.606 5.133 4.527 -0.000 0.000 0.311 202 F C -1.426 174.396 175.800 0.037 0.000 1.128 202 F CA -1.218 56.784 58.000 0.003 0.000 0.946 202 F CB 1.073 40.077 39.000 0.006 0.000 1.336 202 F HN 0.517 nan 8.300 nan 0.000 0.457 203 R N 0.380 121.015 120.500 0.225 0.000 2.764 203 R HA 0.520 4.860 4.340 -0.000 0.000 0.270 203 R C -1.379 175.143 176.300 0.370 0.000 1.014 203 R CA -1.007 55.191 56.100 0.164 0.000 0.904 203 R CB 1.891 32.226 30.300 0.059 0.000 1.236 203 R HN 0.814 nan 8.270 nan 0.000 0.466 204 E N 1.469 121.869 120.200 0.332 0.000 2.442 204 E HA 0.076 4.426 4.350 -0.000 0.000 0.260 204 E C -0.415 176.227 176.600 0.070 0.000 1.148 204 E CA 0.427 56.954 56.400 0.212 0.000 0.976 204 E CB 0.488 30.264 29.700 0.127 0.000 0.967 204 E HN 0.469 nan 8.360 nan 0.000 0.454 205 R N 0.000 120.473 120.500 -0.045 0.000 2.786 205 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 205 R CA 0.000 56.078 56.100 -0.037 0.000 0.921 205 R CB 0.000 30.295 30.300 -0.008 0.000 0.687 205 R HN 0.000 nan 8.270 nan 0.000 0.535