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 1mcd_1_A DATA FIRST_RESID 1 DATA SEQUENCE PSALTQPPSA SGSLGQSVTI ScTGTSSDVG GYNYVSWYQQ HAGKAPKVII DATA SEQUENCE YEVNKRPSGV PDRFSGSKSG NTASLTVSGL QAEDEADYYc SSYEGSDNFV DATA SEQUENCE FGTGTKVTVL GQPKANPTVT LFPPSSEELQ ANKATLVcLI SDFYPGAVTV DATA SEQUENCE AWKADGSPVK AGVETTKPSK QSNNKYAASS YLSLTPEQWK SHRSYScQVT DATA SEQUENCE HEGSTVEKTV APTECS 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.304 177.300 0.006 0.000 1.155 1 P CA 0.000 63.102 63.100 0.004 0.000 0.800 1 P CB 0.000 31.703 31.700 0.005 0.000 0.726 2 S N 0.331 116.034 115.700 0.005 0.000 2.600 2 S HA 0.957 5.427 4.470 -0.000 0.000 0.300 2 S C -0.388 174.219 174.600 0.012 0.000 1.087 2 S CA -0.245 57.961 58.200 0.009 0.000 0.965 2 S CB 2.487 65.691 63.200 0.007 0.000 1.089 2 S HN 0.578 nan 8.310 nan 0.000 0.496 3 A N 0.966 123.797 122.820 0.019 0.000 2.527 3 A HA 0.776 5.096 4.320 -0.000 0.000 0.293 3 A C -1.398 176.201 177.584 0.025 0.000 1.117 3 A CA -0.734 51.319 52.037 0.026 0.000 0.723 3 A CB 0.409 19.433 19.000 0.039 0.000 1.313 3 A HN 0.563 nan 8.150 nan 0.000 0.411 4 L N 1.233 122.468 121.223 0.020 0.000 2.514 4 L HA 0.272 4.612 4.340 -0.000 0.000 0.280 4 L C 0.788 177.685 176.870 0.046 0.000 1.223 4 L CA 1.093 55.944 54.840 0.018 0.000 0.864 4 L CB 0.227 42.275 42.059 -0.018 0.000 1.118 4 L HN 0.710 nan 8.230 nan 0.000 0.494 5 T N 3.879 118.464 114.554 0.051 0.000 2.799 5 T HA 0.582 4.932 4.350 -0.000 0.000 0.286 5 T C -0.175 174.586 174.700 0.101 0.000 0.973 5 T CA -0.686 61.457 62.100 0.072 0.000 1.035 5 T CB 1.054 69.958 68.868 0.060 0.000 0.932 5 T HN 0.471 nan 8.240 nan 0.000 0.469 6 Q N 2.279 122.154 119.800 0.124 0.000 2.423 6 Q HA 0.439 4.779 4.340 -0.000 0.000 0.278 6 Q C -2.721 173.363 176.000 0.140 0.000 1.097 6 Q CA -2.402 53.501 55.803 0.166 0.000 0.809 6 Q CB 2.514 31.389 28.738 0.228 0.000 1.391 6 Q HN 0.386 nan 8.270 nan 0.000 0.428 7 P HA 0.184 nan 4.420 nan 0.000 0.287 7 P C -2.376 174.993 177.300 0.114 0.000 1.281 7 P CA -1.610 61.554 63.100 0.107 0.000 0.781 7 P CB 1.215 32.969 31.700 0.091 0.000 0.903 8 P HA -0.055 nan 4.420 nan 0.000 0.226 8 P C -0.173 177.186 177.300 0.099 0.000 1.153 8 P CA 1.107 64.269 63.100 0.103 0.000 0.777 8 P CB 0.157 31.907 31.700 0.084 0.000 0.794 9 S N -2.181 113.570 115.700 0.085 0.000 2.535 9 S HA 0.749 5.219 4.470 -0.000 0.000 0.272 9 S C -1.077 173.558 174.600 0.058 0.000 1.149 9 S CA -0.911 57.335 58.200 0.076 0.000 0.888 9 S CB 1.911 65.152 63.200 0.067 0.000 1.110 9 S HN 0.155 nan 8.310 nan 0.000 0.463 10 A N 1.555 124.404 122.820 0.049 0.000 2.380 10 A HA 0.940 5.260 4.320 -0.000 0.000 0.315 10 A C -0.414 177.184 177.584 0.023 0.000 1.101 10 A CA -0.875 51.175 52.037 0.020 0.000 0.771 10 A CB 1.512 20.503 19.000 -0.015 0.000 1.287 10 A HN 1.113 nan 8.150 nan 0.000 0.436 11 S N 0.166 115.874 115.700 0.012 0.000 2.561 11 S HA 0.831 5.301 4.470 -0.000 0.000 0.303 11 S C 0.045 174.644 174.600 -0.002 0.000 1.110 11 S CA -0.179 58.031 58.200 0.017 0.000 1.034 11 S CB 1.670 64.884 63.200 0.023 0.000 1.010 11 S HN 1.480 nan 8.310 nan 0.000 0.482 12 G N 0.950 109.749 108.800 -0.001 0.000 2.949 12 G HA2 0.765 4.725 3.960 -0.000 0.000 0.285 12 G HA3 0.765 4.725 3.960 -0.000 0.000 0.285 12 G C -1.421 173.474 174.900 -0.008 0.000 1.395 12 G CA -0.903 44.186 45.100 -0.019 0.000 0.901 12 G HN 0.718 nan 8.290 nan 0.000 0.519 13 S N -0.161 115.527 115.700 -0.019 0.000 2.548 13 S HA 0.387 4.857 4.470 -0.000 0.000 0.276 13 S C -0.629 173.956 174.600 -0.025 0.000 1.129 13 S CA -0.739 57.453 58.200 -0.014 0.000 0.931 13 S CB 1.683 64.878 63.200 -0.009 0.000 1.068 13 S HN 0.550 nan 8.310 nan 0.000 0.480 14 L N 3.040 124.248 121.223 -0.024 0.000 2.951 14 L HA -0.034 4.306 4.340 -0.000 0.000 0.293 14 L C 1.653 178.501 176.870 -0.037 0.000 1.040 14 L CA 2.222 57.043 54.840 -0.032 0.000 1.005 14 L CB -2.050 39.991 42.059 -0.030 0.000 1.470 14 L HN 1.280 nan 8.230 nan 0.000 0.446 15 G N 1.857 110.629 108.800 -0.048 0.000 2.317 15 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.227 15 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.227 15 G C 0.469 175.332 174.900 -0.061 0.000 1.042 15 G CA 0.377 45.445 45.100 -0.054 0.000 0.623 15 G HN 0.736 nan 8.290 nan 0.000 0.509 16 Q N 1.261 121.028 119.800 -0.055 0.000 2.870 16 Q HA 0.622 4.962 4.340 -0.000 0.000 0.193 16 Q C 0.520 176.471 176.000 -0.082 0.000 1.148 16 Q CA 0.680 56.448 55.803 -0.059 0.000 1.212 16 Q CB 0.358 29.069 28.738 -0.046 0.000 1.290 16 Q HN 0.483 nan 8.270 nan 0.000 0.686 17 S N -0.921 114.729 115.700 -0.085 0.000 2.768 17 S HA 0.758 5.228 4.470 -0.000 0.000 0.300 17 S C -0.921 173.616 174.600 -0.105 0.000 1.122 17 S CA -0.806 57.327 58.200 -0.111 0.000 0.995 17 S CB 1.905 65.039 63.200 -0.109 0.000 1.195 17 S HN 0.556 nan 8.310 nan 0.000 0.547 18 V N 0.765 120.599 119.914 -0.133 0.000 2.966 18 V HA 0.509 4.629 4.120 -0.000 0.000 0.288 18 V C -1.715 174.279 176.094 -0.168 0.000 1.380 18 V CA -0.297 61.924 62.300 -0.133 0.000 0.966 18 V CB 2.300 34.039 31.823 -0.138 0.000 1.115 18 V HN 0.995 nan 8.190 nan 0.000 0.436 19 T N 7.252 121.724 114.554 -0.137 0.000 2.864 19 T HA 0.594 4.944 4.350 -0.000 0.000 0.299 19 T C -0.668 173.951 174.700 -0.134 0.000 1.011 19 T CA -0.156 61.850 62.100 -0.156 0.000 0.975 19 T CB 1.017 69.821 68.868 -0.107 0.000 0.962 19 T HN 0.386 nan 8.240 nan 0.000 0.448 20 I N 3.638 124.074 120.570 -0.222 0.000 2.312 20 I HA 0.245 4.415 4.170 -0.000 0.000 0.291 20 I C 0.652 176.783 176.117 0.023 0.000 1.031 20 I CA -0.105 61.118 61.300 -0.128 0.000 1.293 20 I CB 0.860 38.738 38.000 -0.204 0.000 1.403 20 I HN 0.575 nan 8.210 nan 0.000 0.484 21 S N 5.014 120.809 115.700 0.158 0.000 2.452 21 S HA 0.432 4.902 4.470 -0.000 0.000 0.284 21 S C -0.261 174.543 174.600 0.339 0.000 1.171 21 S CA -0.870 57.481 58.200 0.253 0.000 1.064 21 S CB 1.122 64.406 63.200 0.140 0.000 0.967 21 S HN 0.740 nan 8.310 nan 0.000 0.484 22 c N 4.348 123.193 118.600 0.410 0.000 2.329 22 c HA 0.814 5.384 4.570 -0.000 0.000 0.329 22 c C -0.092 174.072 174.090 0.124 0.000 1.275 22 c CA -0.203 56.251 56.329 0.207 0.000 1.726 22 c CB -0.193 42.288 42.510 -0.049 0.000 2.291 22 c HN 0.932 nan 8.230 nan 0.000 0.514 23 T N 4.565 119.169 114.554 0.085 0.000 2.841 23 T HA 0.733 5.082 4.350 -0.000 0.000 0.285 23 T C 0.307 175.032 174.700 0.042 0.000 0.991 23 T CA -0.224 61.915 62.100 0.066 0.000 0.966 23 T CB 1.559 70.468 68.868 0.069 0.000 0.962 23 T HN 1.123 nan 8.240 nan 0.000 0.438 24 G N 1.400 110.221 108.800 0.035 0.000 3.119 24 G HA2 0.841 4.801 3.960 -0.000 0.000 0.206 24 G HA3 0.841 4.801 3.960 -0.000 0.000 0.206 24 G C -0.445 174.469 174.900 0.023 0.000 1.313 24 G CA -0.627 44.487 45.100 0.025 0.000 1.010 24 G HN 0.971 nan 8.290 nan 0.000 0.578 25 T N -3.406 111.158 114.554 0.018 0.000 2.916 25 T HA 0.465 4.815 4.350 -0.000 0.000 0.292 25 T C 1.442 176.145 174.700 0.006 0.000 1.064 25 T CA 0.546 62.651 62.100 0.010 0.000 1.011 25 T CB 1.439 70.309 68.868 0.004 0.000 1.152 25 T HN 0.871 nan 8.240 nan 0.000 0.510 26 S N 0.993 116.689 115.700 -0.007 0.000 2.441 26 S HA -0.177 4.293 4.470 -0.000 0.000 0.242 26 S C 1.976 176.549 174.600 -0.044 0.000 1.018 26 S CA 1.495 59.680 58.200 -0.025 0.000 0.988 26 S CB -1.089 62.092 63.200 -0.032 0.000 0.778 26 S HN 0.668 nan 8.310 nan 0.000 0.498 27 S N 2.238 117.923 115.700 -0.026 0.000 2.402 27 S HA -0.036 4.434 4.470 -0.000 0.000 0.229 27 S C 1.304 175.936 174.600 0.054 0.000 1.021 27 S CA 1.336 59.523 58.200 -0.021 0.000 0.974 27 S CB -0.276 62.914 63.200 -0.017 0.000 0.800 27 S HN 0.969 nan 8.310 nan 0.000 0.484 28 D N -0.405 120.039 120.400 0.074 0.000 3.041 28 D HA 0.126 4.766 4.640 -0.000 0.000 0.201 28 D C -0.112 176.285 176.300 0.161 0.000 1.432 28 D CA -0.395 53.691 54.000 0.143 0.000 1.469 28 D CB -0.476 40.347 40.800 0.038 0.000 1.051 28 D HN -0.054 nan 8.370 nan 0.000 0.203 29 V N 1.064 121.030 119.914 0.086 0.000 2.458 29 V HA 0.425 4.545 4.120 -0.000 0.000 0.287 29 V C 0.929 177.065 176.094 0.070 0.000 1.009 29 V CA 0.790 63.137 62.300 0.079 0.000 1.091 29 V CB -0.443 31.406 31.823 0.043 0.000 0.960 29 V HN 0.860 nan 8.190 nan 0.000 0.476 30 G N 4.049 112.899 108.800 0.083 0.000 2.815 30 G HA2 0.271 4.231 3.960 -0.000 0.000 0.234 30 G HA3 0.271 4.231 3.960 -0.000 0.000 0.234 30 G C 0.599 175.503 174.900 0.006 0.000 0.971 30 G CA -0.045 45.082 45.100 0.044 0.000 1.124 30 G HN 1.717 nan 8.290 nan 0.000 0.435 31 G N 0.910 109.696 108.800 -0.024 0.000 4.205 31 G HA2 0.339 4.299 3.960 -0.000 0.000 0.200 31 G HA3 0.339 4.299 3.960 -0.000 0.000 0.200 31 G C 0.049 174.773 174.900 -0.293 0.000 1.190 31 G CA 0.583 45.564 45.100 -0.199 0.000 0.861 31 G HN 1.373 nan 8.290 nan 0.000 0.326 32 Y N 0.057 120.400 120.300 0.073 0.000 2.598 32 Y HA 0.748 5.298 4.550 -0.000 0.000 0.340 32 Y C 0.502 176.484 175.900 0.136 0.000 1.038 32 Y CA -1.447 56.752 58.100 0.164 0.000 1.100 32 Y CB 1.192 39.840 38.460 0.313 0.000 1.281 32 Y HN 0.037 nan 8.280 nan 0.000 0.488 33 N N -0.189 118.693 118.700 0.304 0.000 2.295 33 N HA 0.126 4.866 4.740 -0.000 0.000 0.221 33 N C -1.588 173.832 175.510 -0.150 0.000 1.129 33 N CA -0.012 53.054 53.050 0.027 0.000 0.836 33 N CB -0.196 38.241 38.487 -0.083 0.000 1.040 33 N HN 0.488 nan 8.380 nan 0.000 0.494 34 Y N -0.309 120.096 120.300 0.175 0.000 2.960 34 Y HA 0.391 4.941 4.550 -0.000 0.000 0.343 34 Y C -0.373 175.619 175.900 0.153 0.000 1.106 34 Y CA -0.700 57.496 58.100 0.159 0.000 1.221 34 Y CB 0.552 39.118 38.460 0.176 0.000 1.232 34 Y HN -0.249 nan 8.280 nan 0.000 0.577 35 V N 2.390 122.397 119.914 0.156 0.000 2.448 35 V HA 0.616 4.736 4.120 -0.000 0.000 0.295 35 V C -0.301 175.810 176.094 0.029 0.000 1.025 35 V CA -0.642 61.691 62.300 0.054 0.000 0.859 35 V CB 1.674 33.509 31.823 0.020 0.000 0.988 35 V HN 0.624 nan 8.190 nan 0.000 0.431 36 S N 2.863 118.534 115.700 -0.049 0.000 2.667 36 S HA 0.863 5.333 4.470 -0.000 0.000 0.292 36 S C -1.632 172.925 174.600 -0.072 0.000 1.126 36 S CA -0.898 57.312 58.200 0.017 0.000 0.881 36 S CB 1.957 65.165 63.200 0.014 0.000 1.132 36 S HN 0.539 nan 8.310 nan 0.000 0.492 37 W N -0.320 121.046 121.300 0.109 0.000 3.032 37 W HA 0.662 5.322 4.660 -0.000 0.000 0.335 37 W C -1.829 174.719 176.519 0.049 0.000 1.154 37 W CA -0.605 56.888 57.345 0.246 0.000 1.204 37 W CB 1.185 30.791 29.460 0.242 0.000 1.416 37 W HN 0.618 nan 8.180 nan 0.000 0.521 38 Y N 1.053 121.615 120.300 0.438 0.000 2.409 38 Y HA 0.373 4.923 4.550 -0.000 0.000 0.343 38 Y C -0.085 175.817 175.900 0.003 0.000 0.973 38 Y CA -1.602 56.622 58.100 0.208 0.000 1.064 38 Y CB 1.946 40.559 38.460 0.255 0.000 1.207 38 Y HN 0.322 nan 8.280 nan 0.000 0.452 39 Q N 3.495 123.240 119.800 -0.093 0.000 2.340 39 Q HA 0.332 4.672 4.340 -0.000 0.000 0.259 39 Q C -1.216 174.474 176.000 -0.515 0.000 0.964 39 Q CA -0.627 54.805 55.803 -0.618 0.000 0.900 39 Q CB 1.146 29.598 28.738 -0.477 0.000 1.228 39 Q HN 0.818 nan 8.270 nan 0.000 0.449 40 Q N 4.235 123.644 119.800 -0.653 0.000 2.303 40 Q HA 0.236 4.576 4.340 -0.000 0.000 0.267 40 Q C -1.367 174.396 176.000 -0.396 0.000 1.011 40 Q CA -0.698 54.878 55.803 -0.378 0.000 0.740 40 Q CB 0.996 29.638 28.738 -0.160 0.000 1.250 40 Q HN 0.693 nan 8.270 nan 0.000 0.458 41 H N 1.570 120.557 119.070 -0.139 0.000 2.562 41 H HA 0.228 4.784 4.556 -0.000 0.000 0.352 41 H C 0.002 175.290 175.328 -0.065 0.000 1.125 41 H CA 0.308 56.296 56.048 -0.101 0.000 1.379 41 H CB 1.398 31.110 29.762 -0.084 0.000 1.464 41 H HN 0.808 nan 8.280 nan 0.000 0.563 42 A N 1.919 124.797 122.820 0.096 0.000 2.520 42 A HA 0.118 4.438 4.320 -0.000 0.000 0.279 42 A C 1.407 179.010 177.584 0.032 0.000 1.031 42 A CA 0.819 52.883 52.037 0.046 0.000 0.943 42 A CB -1.333 17.686 19.000 0.031 0.000 0.899 42 A HN 1.032 nan 8.150 nan 0.000 0.508 43 G N 2.454 111.272 108.800 0.029 0.000 2.386 43 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.295 43 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.295 43 G C 0.194 175.103 174.900 0.016 0.000 0.979 43 G CA 0.967 46.080 45.100 0.021 0.000 1.193 43 G HN 0.868 nan 8.290 nan 0.000 0.508 44 K N -0.782 119.631 120.400 0.022 0.000 2.126 44 K HA 0.833 5.153 4.320 -0.000 0.000 0.245 44 K C 0.307 176.916 176.600 0.015 0.000 1.068 44 K CA -0.292 56.008 56.287 0.021 0.000 0.877 44 K CB 1.144 33.670 32.500 0.043 0.000 1.406 44 K HN 0.640 nan 8.250 nan 0.000 0.490 45 A N 2.501 125.330 122.820 0.015 0.000 2.327 45 A HA 0.457 4.777 4.320 -0.000 0.000 0.283 45 A C -2.171 175.425 177.584 0.019 0.000 1.127 45 A CA -1.207 50.839 52.037 0.014 0.000 0.810 45 A CB -0.282 18.723 19.000 0.008 0.000 1.066 45 A HN 0.322 nan 8.150 nan 0.000 0.492 46 P HA 0.299 nan 4.420 nan 0.000 0.276 46 P C -0.924 176.422 177.300 0.077 0.000 1.230 46 P CA -0.284 62.869 63.100 0.087 0.000 0.776 46 P CB 0.989 32.818 31.700 0.215 0.000 0.888 47 K N 2.261 122.673 120.400 0.020 0.000 2.206 47 K HA 0.336 4.656 4.320 -0.000 0.000 0.264 47 K C -0.952 175.596 176.600 -0.087 0.000 0.967 47 K CA -0.821 55.440 56.287 -0.045 0.000 0.844 47 K CB 0.994 33.440 32.500 -0.091 0.000 1.099 47 K HN 0.115 nan 8.250 nan 0.000 0.441 48 V N 7.858 127.670 119.914 -0.171 0.000 2.338 48 V HA 0.080 4.200 4.120 -0.000 0.000 0.255 48 V C 1.350 177.339 176.094 -0.176 0.000 1.082 48 V CA -0.110 62.005 62.300 -0.308 0.000 0.951 48 V CB -0.299 31.284 31.823 -0.401 0.000 1.102 48 V HN 0.832 nan 8.190 nan 0.000 0.489 49 I N 2.294 122.795 120.570 -0.115 0.000 2.617 49 I HA 0.256 4.426 4.170 -0.000 0.000 0.256 49 I C 0.571 176.725 176.117 0.060 0.000 1.167 49 I CA 1.322 62.569 61.300 -0.090 0.000 1.469 49 I CB 0.285 38.159 38.000 -0.211 0.000 1.098 49 I HN 0.373 nan 8.210 nan 0.000 0.436 50 I N -0.336 120.331 120.570 0.160 0.000 2.722 50 I HA 0.246 4.416 4.170 -0.000 0.000 0.295 50 I C -0.072 176.224 176.117 0.298 0.000 1.161 50 I CA -0.710 60.755 61.300 0.275 0.000 1.032 50 I CB 2.268 40.459 38.000 0.317 0.000 1.244 50 I HN 0.078 nan 8.210 nan 0.000 0.421 51 Y N 2.102 122.422 120.300 0.034 0.000 2.607 51 Y HA 0.530 5.080 4.550 -0.000 0.000 0.276 51 Y C 0.482 176.397 175.900 0.024 0.000 1.117 51 Y CA -0.571 57.531 58.100 0.003 0.000 1.273 51 Y CB -0.071 38.382 38.460 -0.011 0.000 1.282 51 Y HN 0.424 nan 8.280 nan 0.000 0.514 52 E N 0.669 120.826 120.200 -0.072 0.000 2.923 52 E HA 0.532 4.882 4.350 -0.000 0.000 0.266 52 E C -0.157 176.350 176.600 -0.155 0.000 1.157 52 E CA -0.158 56.124 56.400 -0.196 0.000 0.795 52 E CB 0.836 30.308 29.700 -0.380 0.000 1.454 52 E HN 0.137 nan 8.360 nan 0.000 0.386 53 V N 2.081 121.976 119.914 -0.032 0.000 0.673 53 V HA -0.445 3.675 4.120 -0.000 0.000 0.092 53 V C 0.351 176.481 176.094 0.060 0.000 1.045 53 V CA 1.990 64.309 62.300 0.032 0.000 3.154 53 V CB -1.163 30.647 31.823 -0.021 0.000 0.336 53 V HN 0.752 nan 8.190 nan 0.000 0.309 54 N N 1.020 119.710 118.700 -0.018 0.000 2.519 54 N HA 0.615 5.355 4.740 -0.000 0.000 0.286 54 N C -1.256 174.191 175.510 -0.105 0.000 1.079 54 N CA -0.576 52.465 53.050 -0.016 0.000 0.878 54 N CB 1.301 39.796 38.487 0.012 0.000 1.375 54 N HN 0.599 nan 8.380 nan 0.000 0.514 55 K N 1.992 122.307 120.400 -0.142 0.000 2.592 55 K HA 0.293 4.613 4.320 -0.000 0.000 0.265 55 K C -1.195 175.391 176.600 -0.023 0.000 1.006 55 K CA -0.557 55.578 56.287 -0.254 0.000 0.907 55 K CB 1.484 33.525 32.500 -0.764 0.000 1.309 55 K HN 0.396 nan 8.250 nan 0.000 0.452 56 R N 2.059 122.633 120.500 0.123 0.000 2.500 56 R HA 0.393 4.733 4.340 -0.000 0.000 0.277 56 R C -2.413 174.089 176.300 0.336 0.000 1.026 56 R CA -1.948 54.283 56.100 0.219 0.000 1.058 56 R CB 0.480 30.864 30.300 0.142 0.000 1.078 56 R HN 0.215 nan 8.270 nan 0.000 0.509 57 P HA 0.038 nan 4.420 nan 0.000 0.271 57 P C -0.954 176.376 177.300 0.050 0.000 1.216 57 P CA 0.095 63.227 63.100 0.053 0.000 0.771 57 P CB 0.848 32.510 31.700 -0.063 0.000 0.864 58 S N 2.632 118.356 115.700 0.040 0.000 2.466 58 S HA 0.403 4.873 4.470 -0.000 0.000 0.286 58 S C 0.867 175.471 174.600 0.007 0.000 1.221 58 S CA 0.312 58.530 58.200 0.031 0.000 1.091 58 S CB -0.793 62.424 63.200 0.028 0.000 0.956 58 S HN 0.895 nan 8.310 nan 0.000 0.501 59 G N 1.671 110.480 108.800 0.014 0.000 2.898 59 G HA2 0.007 3.967 3.960 -0.000 0.000 0.267 59 G HA3 0.007 3.967 3.960 -0.000 0.000 0.267 59 G C -0.707 174.185 174.900 -0.013 0.000 1.061 59 G CA -0.590 44.511 45.100 0.001 0.000 1.230 59 G HN 0.964 nan 8.290 nan 0.000 0.569 60 V N 2.678 122.598 119.914 0.010 0.000 2.903 60 V HA 0.473 4.592 4.120 -0.000 0.000 0.289 60 V C -1.942 174.227 176.094 0.125 0.000 1.355 60 V CA -0.896 61.391 62.300 -0.022 0.000 0.953 60 V CB 2.230 33.994 31.823 -0.099 0.000 1.102 60 V HN 0.481 nan 8.190 nan 0.000 0.435 61 P HA 0.256 nan 4.420 nan 0.000 0.329 61 P C 0.515 178.041 177.300 0.376 0.000 1.319 61 P CA -0.209 63.096 63.100 0.341 0.000 0.742 61 P CB 0.262 32.187 31.700 0.376 0.000 1.564 62 D N 0.339 120.834 120.400 0.158 0.000 1.706 62 D HA -0.278 4.362 4.640 -0.000 0.000 0.586 62 D C 0.436 176.671 176.300 -0.109 0.000 1.162 62 D CA 1.223 55.211 54.000 -0.020 0.000 1.563 62 D CB -0.545 40.198 40.800 -0.095 0.000 1.704 62 D HN 0.188 nan 8.370 nan 0.000 0.527 63 R N -0.085 120.226 120.500 -0.315 0.000 2.825 63 R HA 0.288 4.628 4.340 -0.000 0.000 0.261 63 R C -1.178 174.790 176.300 -0.554 0.000 1.341 63 R CA -0.328 55.585 56.100 -0.311 0.000 1.353 63 R CB -0.458 29.697 30.300 -0.242 0.000 1.191 63 R HN 0.110 nan 8.270 nan 0.000 0.590 64 F N 1.342 121.260 119.950 -0.054 0.000 2.325 64 F HA 0.423 4.950 4.527 -0.000 0.000 0.369 64 F C -0.049 175.712 175.800 -0.064 0.000 1.095 64 F CA -0.305 57.653 58.000 -0.069 0.000 1.082 64 F CB 1.668 40.657 39.000 -0.018 0.000 1.289 64 F HN 0.227 nan 8.300 nan 0.000 0.462 65 S N 0.826 116.530 115.700 0.006 0.000 2.627 65 S HA 0.908 5.378 4.470 -0.000 0.000 0.283 65 S C -0.320 174.250 174.600 -0.049 0.000 1.127 65 S CA -1.073 57.123 58.200 -0.007 0.000 0.863 65 S CB 2.184 65.365 63.200 -0.031 0.000 1.121 65 S HN 0.709 nan 8.310 nan 0.000 0.479 66 G N 0.670 109.473 108.800 0.005 0.000 2.571 66 G HA2 0.622 4.582 3.960 -0.000 0.000 0.304 66 G HA3 0.622 4.582 3.960 -0.000 0.000 0.304 66 G C -1.118 173.816 174.900 0.057 0.000 1.314 66 G CA -0.780 44.352 45.100 0.053 0.000 0.975 66 G HN 0.945 nan 8.290 nan 0.000 0.485 67 S N 0.345 116.095 115.700 0.083 0.000 2.620 67 S HA 0.380 4.850 4.470 -0.000 0.000 0.244 67 S C -0.643 174.016 174.600 0.099 0.000 1.192 67 S CA -0.850 57.388 58.200 0.064 0.000 1.148 67 S CB 1.436 64.654 63.200 0.030 0.000 1.106 67 S HN 0.646 nan 8.310 nan 0.000 0.474 68 K N 2.403 122.858 120.400 0.091 0.000 2.338 68 K HA 0.300 4.620 4.320 -0.000 0.000 0.290 68 K C -0.570 176.065 176.600 0.058 0.000 1.069 68 K CA -0.026 56.313 56.287 0.087 0.000 0.941 68 K CB 0.187 32.730 32.500 0.072 0.000 1.023 68 K HN 0.607 nan 8.250 nan 0.000 0.477 69 S N 3.437 119.174 115.700 0.062 0.000 2.217 69 S HA 0.352 4.822 4.470 -0.000 0.000 0.168 69 S C 0.442 175.067 174.600 0.042 0.000 1.526 69 S CA -0.263 57.964 58.200 0.045 0.000 1.150 69 S CB 1.046 64.271 63.200 0.042 0.000 1.158 69 S HN 1.070 nan 8.310 nan 0.000 0.473 70 G N 3.444 112.266 108.800 0.036 0.000 2.866 70 G HA2 -0.295 3.664 3.960 -0.000 0.000 0.274 70 G HA3 -0.295 3.664 3.960 -0.000 0.000 0.274 70 G C 0.382 175.303 174.900 0.034 0.000 1.413 70 G CA 0.078 45.195 45.100 0.029 0.000 0.997 70 G HN 0.505 nan 8.290 nan 0.000 0.559 71 N N 1.711 120.433 118.700 0.035 0.000 2.236 71 N HA 0.303 5.043 4.740 -0.000 0.000 0.196 71 N C -0.071 175.472 175.510 0.055 0.000 1.114 71 N CA 1.011 54.085 53.050 0.040 0.000 0.859 71 N CB 0.601 39.105 38.487 0.029 0.000 0.982 71 N HN 0.527 nan 8.380 nan 0.000 0.493 72 T N 0.335 114.928 114.554 0.064 0.000 2.758 72 T HA 0.660 5.010 4.350 -0.000 0.000 0.285 72 T C -0.138 174.634 174.700 0.119 0.000 0.981 72 T CA -0.717 61.436 62.100 0.089 0.000 0.965 72 T CB 1.761 70.677 68.868 0.081 0.000 0.927 72 T HN 0.076 nan 8.240 nan 0.000 0.448 73 A N 2.865 125.786 122.820 0.169 0.000 2.305 73 A HA 0.758 5.078 4.320 -0.000 0.000 0.322 73 A C 0.055 177.871 177.584 0.387 0.000 1.187 73 A CA -0.632 51.566 52.037 0.268 0.000 0.825 73 A CB 0.734 19.887 19.000 0.255 0.000 1.164 73 A HN 0.686 nan 8.150 nan 0.000 0.498 74 S N 0.818 116.713 115.700 0.324 0.000 2.557 74 S HA 0.500 4.970 4.470 -0.000 0.000 0.291 74 S C -1.153 173.431 174.600 -0.026 0.000 1.116 74 S CA -0.380 57.922 58.200 0.170 0.000 0.992 74 S CB 1.285 64.526 63.200 0.069 0.000 1.028 74 S HN 0.718 nan 8.310 nan 0.000 0.484 75 L N 4.003 124.963 121.223 -0.439 0.000 2.264 75 L HA 0.476 4.816 4.340 -0.000 0.000 0.287 75 L C -0.216 176.378 176.870 -0.460 0.000 1.039 75 L CA 0.273 54.654 54.840 -0.765 0.000 0.829 75 L CB 0.614 41.629 42.059 -1.740 0.000 1.211 75 L HN 0.564 nan 8.230 nan 0.000 0.427 76 T N 4.678 119.058 114.554 -0.290 0.000 2.780 76 T HA 0.506 4.856 4.350 -0.000 0.000 0.294 76 T C -0.416 174.118 174.700 -0.276 0.000 0.949 76 T CA -0.266 61.695 62.100 -0.232 0.000 1.074 76 T CB 0.649 69.427 68.868 -0.151 0.000 0.910 76 T HN 0.366 nan 8.240 nan 0.000 0.501 77 V N 2.454 122.183 119.914 -0.309 0.000 2.419 77 V HA 0.605 4.725 4.120 -0.000 0.000 0.287 77 V C -0.265 175.639 176.094 -0.316 0.000 1.017 77 V CA -0.897 61.161 62.300 -0.404 0.000 0.844 77 V CB 1.205 32.764 31.823 -0.441 0.000 1.011 77 V HN 0.853 nan 8.190 nan 0.000 0.429 78 S N 2.240 117.748 115.700 -0.320 0.000 2.526 78 S HA 0.878 5.348 4.470 -0.000 0.000 0.293 78 S C 0.672 175.136 174.600 -0.227 0.000 1.092 78 S CA -0.097 57.970 58.200 -0.222 0.000 0.980 78 S CB 1.722 64.822 63.200 -0.166 0.000 1.048 78 S HN 1.928 nan 8.310 nan 0.000 0.483 79 G N 1.527 110.231 108.800 -0.160 0.000 2.173 79 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.174 79 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.174 79 G C -0.220 174.611 174.900 -0.115 0.000 1.025 79 G CA -0.859 44.166 45.100 -0.126 0.000 0.706 79 G HN 0.641 nan 8.290 nan 0.000 0.499 80 L N 1.156 122.313 121.223 -0.110 0.000 2.737 80 L HA 0.088 4.428 4.340 -0.000 0.000 0.279 80 L C 0.900 177.740 176.870 -0.050 0.000 1.200 80 L CA 0.632 55.421 54.840 -0.086 0.000 0.952 80 L CB 0.349 42.365 42.059 -0.072 0.000 1.240 80 L HN 0.560 nan 8.230 nan 0.000 0.486 81 Q N 4.028 123.811 119.800 -0.029 0.000 2.330 81 Q HA 0.397 4.737 4.340 -0.000 0.000 0.269 81 Q C 0.440 176.450 176.000 0.016 0.000 1.022 81 Q CA -0.126 55.674 55.803 -0.006 0.000 0.796 81 Q CB 1.677 30.422 28.738 0.012 0.000 1.271 81 Q HN 0.584 nan 8.270 nan 0.000 0.450 82 A N 3.303 126.117 122.820 -0.011 0.000 1.935 82 A HA -0.392 3.928 4.320 -0.000 0.000 0.224 82 A C 1.758 179.360 177.584 0.030 0.000 1.324 82 A CA 2.622 54.648 52.037 -0.018 0.000 0.686 82 A CB -0.896 18.055 19.000 -0.083 0.000 0.837 82 A HN 0.979 nan 8.150 nan 0.000 0.481 83 E N -0.306 119.911 120.200 0.028 0.000 2.444 83 E HA -0.234 4.116 4.350 -0.000 0.000 0.204 83 E C 0.926 177.643 176.600 0.196 0.000 1.049 83 E CA 1.436 57.863 56.400 0.045 0.000 0.872 83 E CB -0.225 29.494 29.700 0.031 0.000 0.791 83 E HN 0.651 nan 8.360 nan 0.000 0.548 84 D N 0.836 121.376 120.400 0.233 0.000 2.234 84 D HA -0.067 4.573 4.640 -0.000 0.000 0.205 84 D C -0.060 176.471 176.300 0.387 0.000 0.962 84 D CA 0.413 54.626 54.000 0.354 0.000 0.855 84 D CB -0.111 40.846 40.800 0.261 0.000 0.951 84 D HN 0.378 nan 8.370 nan 0.000 0.500 85 E N 0.920 121.287 120.200 0.278 0.000 2.585 85 E HA 0.245 4.594 4.350 -0.000 0.000 0.252 85 E C -0.043 176.724 176.600 0.279 0.000 0.981 85 E CA 0.063 56.611 56.400 0.246 0.000 0.943 85 E CB 0.758 30.568 29.700 0.184 0.000 0.923 85 E HN 0.133 nan 8.360 nan 0.000 0.486 86 A N 3.879 126.798 122.820 0.166 0.000 3.251 86 A HA 0.478 4.798 4.320 -0.000 0.000 0.303 86 A C -1.503 176.025 177.584 -0.093 0.000 1.144 86 A CA -0.835 51.145 52.037 -0.095 0.000 0.606 86 A CB 1.241 19.847 19.000 -0.657 0.000 1.494 86 A HN 0.485 nan 8.150 nan 0.000 0.653 87 D N -0.384 119.812 120.400 -0.340 0.000 2.629 87 D HA 0.614 5.254 4.640 -0.000 0.000 0.250 87 D C -1.875 174.005 176.300 -0.701 0.000 1.126 87 D CA 0.358 54.145 54.000 -0.355 0.000 0.852 87 D CB 1.165 41.775 40.800 -0.317 0.000 1.335 87 D HN 0.322 nan 8.370 nan 0.000 0.518 88 Y N 1.792 121.877 120.300 -0.358 0.000 2.328 88 Y HA 0.434 4.984 4.550 -0.000 0.000 0.337 88 Y C -0.578 175.296 175.900 -0.044 0.000 0.966 88 Y CA -0.738 57.274 58.100 -0.146 0.000 1.136 88 Y CB 0.817 39.330 38.460 0.089 0.000 1.170 88 Y HN 0.291 nan 8.280 nan 0.000 0.470 89 Y N 1.883 122.456 120.300 0.456 0.000 2.487 89 Y HA 0.648 5.198 4.550 -0.000 0.000 0.337 89 Y C 0.292 176.447 175.900 0.425 0.000 1.076 89 Y CA -2.023 56.279 58.100 0.337 0.000 1.115 89 Y CB 1.284 39.780 38.460 0.060 0.000 1.235 89 Y HN 0.704 nan 8.280 nan 0.000 0.468 90 c N -0.731 117.993 118.600 0.207 0.000 2.971 90 c HA 0.956 5.526 4.570 -0.000 0.000 0.310 90 c C -0.258 173.707 174.090 -0.209 0.000 1.285 90 c CA -0.928 55.160 56.329 -0.402 0.000 1.593 90 c CB 1.473 43.204 42.510 -1.298 0.000 2.076 90 c HN 0.799 nan 8.230 nan 0.000 0.472 91 S N 0.048 115.570 115.700 -0.296 0.000 2.570 91 S HA 0.839 5.309 4.470 -0.000 0.000 0.270 91 S C -1.248 173.276 174.600 -0.127 0.000 1.149 91 S CA -0.129 57.861 58.200 -0.351 0.000 0.837 91 S CB 1.982 64.827 63.200 -0.591 0.000 1.124 91 S HN 1.176 nan 8.310 nan 0.000 0.465 92 S N 1.483 117.162 115.700 -0.034 0.000 2.548 92 S HA 0.542 5.012 4.470 -0.000 0.000 0.276 92 S C -1.500 173.170 174.600 0.117 0.000 1.129 92 S CA -0.469 57.791 58.200 0.100 0.000 0.931 92 S CB 0.697 63.921 63.200 0.039 0.000 1.068 92 S HN 0.632 nan 8.310 nan 0.000 0.480 93 Y N 3.401 123.610 120.300 -0.152 0.000 2.607 93 Y HA 0.173 4.723 4.550 -0.000 0.000 0.348 93 Y C 0.837 176.367 175.900 -0.617 0.000 1.261 93 Y CA 0.188 57.752 58.100 -0.894 0.000 1.480 93 Y CB 0.412 38.274 38.460 -0.997 0.000 1.358 93 Y HN 0.780 nan 8.280 nan 0.000 0.630 94 E N 2.646 122.223 120.200 -1.038 0.000 4.071 94 E HA 0.476 4.826 4.350 -0.000 0.000 0.230 94 E C 0.145 176.329 176.600 -0.694 0.000 1.138 94 E CA -0.169 55.852 56.400 -0.631 0.000 1.388 94 E CB -0.360 29.183 29.700 -0.261 0.000 1.220 94 E HN 0.937 nan 8.360 nan 0.000 0.404 95 G N 0.796 108.813 108.800 -1.306 0.000 2.888 95 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.441 95 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.441 95 G C 0.520 175.177 174.900 -0.405 0.000 1.461 95 G CA -0.393 44.269 45.100 -0.731 0.000 0.897 95 G HN 0.794 nan 8.290 nan 0.000 0.547 96 S N 0.062 115.668 115.700 -0.157 0.000 3.462 96 S HA -0.195 4.275 4.470 -0.000 0.000 0.370 96 S C 0.735 175.329 174.600 -0.011 0.000 1.028 96 S CA 2.138 60.309 58.200 -0.049 0.000 1.119 96 S CB -1.087 62.081 63.200 -0.052 0.000 0.906 96 S HN 2.073 nan 8.310 nan 0.000 0.471 97 D N -0.020 120.419 120.400 0.065 0.000 2.716 97 D HA -0.140 4.500 4.640 -0.000 0.000 0.239 97 D C -0.224 176.104 176.300 0.047 0.000 1.125 97 D CA 0.912 54.972 54.000 0.101 0.000 0.681 97 D CB -1.666 39.167 40.800 0.055 0.000 1.070 97 D HN 0.685 nan 8.370 nan 0.000 0.432 98 N N -0.108 118.553 118.700 -0.065 0.000 2.240 98 N HA 0.648 5.388 4.740 -0.000 0.000 0.302 98 N C -0.704 174.662 175.510 -0.241 0.000 1.106 98 N CA -0.351 52.655 53.050 -0.073 0.000 0.778 98 N CB 1.343 39.787 38.487 -0.072 0.000 1.431 98 N HN -0.101 nan 8.380 nan 0.000 0.479 99 F N 0.459 120.413 119.950 0.007 0.000 2.536 99 F HA 0.312 4.839 4.527 -0.000 0.000 0.322 99 F C 0.036 175.757 175.800 -0.132 0.000 1.144 99 F CA -0.868 57.092 58.000 -0.066 0.000 0.924 99 F CB 1.640 40.580 39.000 -0.100 0.000 1.181 99 F HN 0.077 nan 8.300 nan 0.000 0.438 100 V N 1.707 121.617 119.914 -0.007 0.000 2.539 100 V HA 0.498 4.618 4.120 -0.000 0.000 0.292 100 V C -0.357 175.584 176.094 -0.255 0.000 1.045 100 V CA -0.937 61.334 62.300 -0.047 0.000 0.945 100 V CB 1.184 32.990 31.823 -0.028 0.000 0.993 100 V HN 0.502 nan 8.190 nan 0.000 0.464 101 F N 1.032 120.962 119.950 -0.034 0.000 2.457 101 F HA 0.795 5.322 4.527 -0.000 0.000 0.330 101 F C 1.120 176.876 175.800 -0.074 0.000 1.069 101 F CA 0.089 58.028 58.000 -0.102 0.000 1.009 101 F CB 1.514 40.379 39.000 -0.226 0.000 1.276 101 F HN 0.759 nan 8.300 nan 0.000 0.492 102 G N -0.866 108.032 108.800 0.163 0.000 2.502 102 G HA2 0.408 4.368 3.960 -0.000 0.000 0.305 102 G HA3 0.408 4.368 3.960 -0.000 0.000 0.305 102 G C 0.453 175.445 174.900 0.153 0.000 1.190 102 G CA -0.184 44.993 45.100 0.129 0.000 0.933 102 G HN 0.693 nan 8.290 nan 0.000 0.503 103 T N -2.551 112.095 114.554 0.153 0.000 3.113 103 T HA 0.415 4.765 4.350 -0.000 0.000 0.256 103 T C 1.265 176.117 174.700 0.252 0.000 1.131 103 T CA 0.844 63.033 62.100 0.148 0.000 1.074 103 T CB -0.526 68.408 68.868 0.111 0.000 0.944 103 T HN 2.238 nan 8.240 nan 0.000 0.516 104 G N 0.050 109.075 108.800 0.374 0.000 2.730 104 G HA2 0.125 4.085 3.960 -0.000 0.000 0.686 104 G HA3 0.125 4.085 3.960 -0.000 0.000 0.686 104 G C -0.643 174.415 174.900 0.263 0.000 1.343 104 G CA -0.599 44.773 45.100 0.452 0.000 0.826 104 G HN 0.658 nan 8.290 nan 0.000 0.582 105 T N 1.103 115.775 114.554 0.197 0.000 2.952 105 T HA 0.570 4.920 4.350 -0.000 0.000 0.305 105 T C -0.356 174.430 174.700 0.144 0.000 1.064 105 T CA -0.851 61.354 62.100 0.174 0.000 1.008 105 T CB 1.832 70.819 68.868 0.198 0.000 1.078 105 T HN 0.645 nan 8.240 nan 0.000 0.459 106 K N 2.191 122.663 120.400 0.121 0.000 2.292 106 K HA 0.512 4.832 4.320 -0.000 0.000 0.270 106 K C -0.697 175.979 176.600 0.127 0.000 1.062 106 K CA -0.593 55.762 56.287 0.114 0.000 0.916 106 K CB 1.188 33.742 32.500 0.090 0.000 1.166 106 K HN 0.292 nan 8.250 nan 0.000 0.458 107 V N 3.712 123.734 119.914 0.180 0.000 2.353 107 V HA 0.078 4.198 4.120 -0.000 0.000 0.264 107 V C 0.113 176.286 176.094 0.132 0.000 1.049 107 V CA -0.288 62.090 62.300 0.130 0.000 0.896 107 V CB 0.872 32.746 31.823 0.086 0.000 1.025 107 V HN 0.688 nan 8.190 nan 0.000 0.475 108 T N 5.077 119.689 114.554 0.097 0.000 2.799 108 T HA 0.467 4.817 4.350 -0.000 0.000 0.286 108 T C -0.089 174.658 174.700 0.078 0.000 0.973 108 T CA -0.265 61.897 62.100 0.103 0.000 1.035 108 T CB 1.543 70.471 68.868 0.100 0.000 0.932 108 T HN 0.310 nan 8.240 nan 0.000 0.469 109 V N 5.515 125.480 119.914 0.085 0.000 2.394 109 V HA 0.417 4.537 4.120 -0.000 0.000 0.282 109 V C 0.073 176.202 176.094 0.058 0.000 1.031 109 V CA -0.759 61.572 62.300 0.052 0.000 0.881 109 V CB 1.022 32.864 31.823 0.031 0.000 0.982 109 V HN 0.696 nan 8.190 nan 0.000 0.451 110 L N 3.745 124.994 121.223 0.043 0.000 2.360 110 L HA 0.760 5.100 4.340 -0.000 0.000 0.271 110 L C 1.277 178.163 176.870 0.027 0.000 1.057 110 L CA -0.052 54.817 54.840 0.049 0.000 0.803 110 L CB 1.079 43.163 42.059 0.042 0.000 1.207 110 L HN 0.852 nan 8.230 nan 0.000 0.445 111 G N 0.502 109.324 108.800 0.036 0.000 2.141 111 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.242 111 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.242 111 G C 0.036 174.934 174.900 -0.003 0.000 0.982 111 G CA -0.127 44.985 45.100 0.019 0.000 0.662 111 G HN 0.694 nan 8.290 nan 0.000 0.527 112 Q N 0.481 120.266 119.800 -0.024 0.000 2.267 112 Q HA 0.565 4.905 4.340 -0.000 0.000 0.255 112 Q C -2.547 173.395 176.000 -0.098 0.000 0.923 112 Q CA -1.924 53.790 55.803 -0.149 0.000 0.925 112 Q CB 1.062 29.577 28.738 -0.372 0.000 1.195 112 Q HN 0.243 nan 8.270 nan 0.000 0.417 113 P HA 0.008 nan 4.420 nan 0.000 0.272 113 P C -1.148 176.243 177.300 0.152 0.000 1.223 113 P CA -0.452 62.669 63.100 0.036 0.000 0.784 113 P CB 0.443 32.152 31.700 0.015 0.000 0.923 114 K N 0.573 121.104 120.400 0.218 0.000 2.248 114 K HA 0.689 5.009 4.320 -0.000 0.000 0.281 114 K C -0.640 176.120 176.600 0.266 0.000 1.054 114 K CA -0.724 55.756 56.287 0.321 0.000 0.903 114 K CB 0.863 33.506 32.500 0.239 0.000 1.077 114 K HN 0.343 nan 8.250 nan 0.000 0.474 115 A N 3.881 126.895 122.820 0.323 0.000 2.292 115 A HA 0.334 4.654 4.320 -0.000 0.000 0.319 115 A C -0.864 176.845 177.584 0.208 0.000 1.206 115 A CA -1.029 51.142 52.037 0.224 0.000 0.835 115 A CB 0.447 19.565 19.000 0.196 0.000 1.164 115 A HN 0.799 nan 8.150 nan 0.000 0.505 116 N N 3.058 121.856 118.700 0.163 0.000 2.472 116 N HA 0.447 5.187 4.740 -0.000 0.000 0.277 116 N C -2.594 172.930 175.510 0.023 0.000 1.081 116 N CA -1.244 51.872 53.050 0.110 0.000 0.973 116 N CB 1.267 39.831 38.487 0.128 0.000 1.105 116 N HN 0.458 nan 8.380 nan 0.000 0.470 117 P HA 0.134 nan 4.420 nan 0.000 0.280 117 P C -0.711 176.576 177.300 -0.021 0.000 1.244 117 P CA -0.279 62.794 63.100 -0.045 0.000 0.784 117 P CB 0.395 31.900 31.700 -0.325 0.000 0.913 118 T N 2.125 116.701 114.554 0.038 0.000 2.853 118 T HA 0.195 4.545 4.350 -0.000 0.000 0.298 118 T C 0.472 175.183 174.700 0.018 0.000 0.978 118 T CA -0.235 61.883 62.100 0.029 0.000 1.152 118 T CB 0.099 68.999 68.868 0.053 0.000 0.914 118 T HN 0.140 nan 8.240 nan 0.000 0.539 119 V N 4.464 124.373 119.914 -0.009 0.000 2.398 119 V HA 0.451 4.571 4.120 -0.000 0.000 0.286 119 V C 0.283 176.380 176.094 0.004 0.000 1.026 119 V CA -0.742 61.547 62.300 -0.017 0.000 0.868 119 V CB 1.606 33.387 31.823 -0.069 0.000 0.982 119 V HN 1.041 nan 8.190 nan 0.000 0.443 120 T N 5.776 120.368 114.554 0.065 0.000 2.991 120 T HA 0.428 4.778 4.350 -0.000 0.000 0.347 120 T C -0.604 174.190 174.700 0.158 0.000 1.122 120 T CA -0.329 61.804 62.100 0.055 0.000 1.062 120 T CB 1.001 69.957 68.868 0.148 0.000 1.043 120 T HN 0.344 nan 8.240 nan 0.000 0.491 121 L N 3.967 125.202 121.223 0.020 0.000 2.290 121 L HA 0.609 4.949 4.340 -0.000 0.000 0.284 121 L C -1.410 175.508 176.870 0.079 0.000 1.078 121 L CA -0.338 54.576 54.840 0.123 0.000 0.815 121 L CB -0.148 41.941 42.059 0.050 0.000 1.162 121 L HN 0.472 nan 8.230 nan 0.000 0.435 122 F N 6.651 126.644 119.950 0.071 0.000 2.445 122 F HA 0.500 5.027 4.527 -0.000 0.000 0.348 122 F C -1.892 173.901 175.800 -0.011 0.000 1.125 122 F CA -2.452 55.569 58.000 0.035 0.000 0.983 122 F CB 0.765 39.777 39.000 0.021 0.000 1.198 122 F HN 0.428 nan 8.300 nan 0.000 0.436 123 P HA 0.057 nan 4.420 nan 0.000 0.268 123 P C -2.561 174.661 177.300 -0.129 0.000 1.208 123 P CA -1.043 62.008 63.100 -0.082 0.000 0.777 123 P CB -0.159 31.582 31.700 0.069 0.000 0.875 124 P HA -0.002 nan 4.420 nan 0.000 0.264 124 P C 0.314 177.549 177.300 -0.108 0.000 1.193 124 P CA 0.205 63.133 63.100 -0.288 0.000 0.763 124 P CB 0.047 31.455 31.700 -0.486 0.000 0.810 125 S N 2.667 118.331 115.700 -0.059 0.000 2.549 125 S HA 0.034 4.504 4.470 -0.000 0.000 0.286 125 S C 1.409 176.010 174.600 0.000 0.000 1.314 125 S CA 0.137 58.332 58.200 -0.008 0.000 1.062 125 S CB -0.170 63.023 63.200 -0.011 0.000 0.865 125 S HN 0.391 nan 8.310 nan 0.000 0.498 126 S N 4.120 119.839 115.700 0.031 0.000 2.406 126 S HA -0.296 4.174 4.470 -0.000 0.000 0.242 126 S C 1.518 176.133 174.600 0.024 0.000 1.079 126 S CA 2.335 60.560 58.200 0.042 0.000 1.133 126 S CB -0.893 62.332 63.200 0.042 0.000 1.005 126 S HN 0.932 nan 8.310 nan 0.000 0.443 127 E N 0.945 121.150 120.200 0.008 0.000 2.112 127 E HA -0.052 4.298 4.350 -0.000 0.000 0.190 127 E C 2.197 178.789 176.600 -0.014 0.000 0.979 127 E CA 0.759 57.158 56.400 -0.001 0.000 0.814 127 E CB -0.186 29.510 29.700 -0.006 0.000 0.762 127 E HN 0.610 nan 8.360 nan 0.000 0.460 128 E N 1.063 121.245 120.200 -0.030 0.000 2.097 128 E HA -0.236 4.114 4.350 -0.000 0.000 0.196 128 E C 2.010 178.589 176.600 -0.036 0.000 1.000 128 E CA 1.022 57.391 56.400 -0.051 0.000 0.804 128 E CB -0.065 29.584 29.700 -0.085 0.000 0.740 128 E HN 0.222 nan 8.360 nan 0.000 0.454 129 L N 0.526 121.738 121.223 -0.020 0.000 1.990 129 L HA -0.262 4.078 4.340 -0.000 0.000 0.213 129 L C 2.684 179.566 176.870 0.020 0.000 1.072 129 L CA 1.573 56.424 54.840 0.017 0.000 0.755 129 L CB -0.548 41.545 42.059 0.058 0.000 0.889 129 L HN 0.156 nan 8.230 nan 0.000 0.432 130 Q N -0.539 119.271 119.800 0.016 0.000 2.508 130 Q HA -0.135 4.205 4.340 -0.000 0.000 0.214 130 Q C 2.100 178.105 176.000 0.007 0.000 0.979 130 Q CA 1.062 56.874 55.803 0.016 0.000 0.911 130 Q CB -0.066 28.680 28.738 0.014 0.000 0.969 130 Q HN 0.608 nan 8.270 nan 0.000 0.504 131 A N 0.287 123.106 122.820 -0.001 0.000 2.014 131 A HA -0.005 4.315 4.320 -0.000 0.000 0.210 131 A C 1.156 178.738 177.584 -0.004 0.000 1.188 131 A CA 0.640 52.673 52.037 -0.007 0.000 0.731 131 A CB 0.410 19.398 19.000 -0.020 0.000 0.858 131 A HN 0.444 nan 8.150 nan 0.000 0.464 132 N N -1.815 116.885 118.700 -0.000 0.000 2.959 132 N HA -0.112 4.628 4.740 -0.000 0.000 0.162 132 N C -0.562 174.946 175.510 -0.004 0.000 1.227 132 N CA 0.816 53.870 53.050 0.006 0.000 1.276 132 N CB -0.925 37.566 38.487 0.007 0.000 1.012 132 N HN 0.663 nan 8.380 nan 0.000 0.604 133 K N 1.021 121.405 120.400 -0.027 0.000 2.090 133 K HA 0.796 5.116 4.320 -0.000 0.000 0.249 133 K C -0.246 176.306 176.600 -0.080 0.000 0.995 133 K CA -0.263 55.993 56.287 -0.052 0.000 0.914 133 K CB 1.812 34.272 32.500 -0.067 0.000 1.057 133 K HN 0.146 nan 8.250 nan 0.000 0.462 134 A N 1.420 124.166 122.820 -0.123 0.000 2.667 134 A HA 0.312 4.632 4.320 -0.000 0.000 0.291 134 A C -0.914 176.505 177.584 -0.276 0.000 1.123 134 A CA -0.828 51.079 52.037 -0.217 0.000 0.832 134 A CB 0.605 19.457 19.000 -0.246 0.000 1.396 134 A HN 0.610 nan 8.150 nan 0.000 0.401 135 T N 2.198 116.594 114.554 -0.262 0.000 2.918 135 T HA 0.720 5.070 4.350 -0.000 0.000 0.283 135 T C -0.085 174.439 174.700 -0.294 0.000 1.001 135 T CA -0.420 61.523 62.100 -0.263 0.000 1.041 135 T CB 0.976 69.699 68.868 -0.242 0.000 1.028 135 T HN 0.553 nan 8.240 nan 0.000 0.511 136 L N 1.233 122.298 121.223 -0.263 0.000 2.376 136 L HA 0.673 5.013 4.340 -0.000 0.000 0.275 136 L C -0.423 176.510 176.870 0.106 0.000 0.987 136 L CA -1.280 53.483 54.840 -0.128 0.000 0.828 136 L CB 1.524 43.466 42.059 -0.195 0.000 1.249 136 L HN 0.363 nan 8.230 nan 0.000 0.409 137 V N 3.093 123.112 119.914 0.176 0.000 2.407 137 V HA 0.322 4.442 4.120 -0.000 0.000 0.278 137 V C -0.342 175.984 176.094 0.388 0.000 1.037 137 V CA -0.236 62.211 62.300 0.245 0.000 0.900 137 V CB 1.450 33.264 31.823 -0.015 0.000 0.983 137 V HN 0.982 nan 8.190 nan 0.000 0.459 138 c N 8.209 127.067 118.600 0.429 0.000 2.239 138 c HA 0.568 5.138 4.570 -0.000 0.000 0.325 138 c C -0.125 174.057 174.090 0.155 0.000 1.231 138 c CA -0.943 55.504 56.329 0.196 0.000 1.652 138 c CB -0.492 41.909 42.510 -0.181 0.000 2.284 138 c HN 0.950 nan 8.230 nan 0.000 0.499 139 L N 7.784 129.120 121.223 0.188 0.000 2.257 139 L HA 0.669 5.009 4.340 -0.000 0.000 0.290 139 L C -0.965 175.973 176.870 0.114 0.000 1.044 139 L CA -0.218 54.712 54.840 0.150 0.000 0.810 139 L CB 0.491 42.654 42.059 0.173 0.000 1.193 139 L HN 0.536 nan 8.230 nan 0.000 0.425 140 I N 5.084 125.705 120.570 0.085 0.000 2.336 140 I HA 0.557 4.727 4.170 -0.000 0.000 0.292 140 I C 0.209 176.462 176.117 0.227 0.000 0.991 140 I CA 0.249 61.572 61.300 0.038 0.000 1.227 140 I CB 1.523 39.433 38.000 -0.151 0.000 1.366 140 I HN 0.678 nan 8.210 nan 0.000 0.466 141 S N 3.700 119.548 115.700 0.247 0.000 2.607 141 S HA 0.545 5.015 4.470 -0.000 0.000 0.273 141 S C -0.654 174.136 174.600 0.317 0.000 1.148 141 S CA -0.696 57.693 58.200 0.315 0.000 0.833 141 S CB 1.802 65.105 63.200 0.171 0.000 1.130 141 S HN 0.711 nan 8.310 nan 0.000 0.470 142 D N 0.690 121.215 120.400 0.208 0.000 2.746 142 D HA -0.128 4.512 4.640 -0.000 0.000 0.236 142 D C -0.616 175.802 176.300 0.196 0.000 1.129 142 D CA 1.361 55.439 54.000 0.130 0.000 0.691 142 D CB -1.488 39.370 40.800 0.097 0.000 1.077 142 D HN 0.559 nan 8.370 nan 0.000 0.432 143 F N -0.752 119.224 119.950 0.044 0.000 2.538 143 F HA 0.753 5.280 4.527 -0.000 0.000 0.325 143 F C -0.783 175.096 175.800 0.132 0.000 1.066 143 F CA -1.340 56.624 58.000 -0.060 0.000 0.946 143 F CB 1.296 40.082 39.000 -0.356 0.000 1.199 143 F HN -0.090 nan 8.300 nan 0.000 0.473 144 Y N 3.019 123.410 120.300 0.153 0.000 2.442 144 Y HA 0.490 5.040 4.550 -0.000 0.000 0.330 144 Y C -2.877 173.230 175.900 0.345 0.000 1.100 144 Y CA -2.391 55.826 58.100 0.196 0.000 1.034 144 Y CB 2.438 40.989 38.460 0.152 0.000 1.285 144 Y HN 0.516 nan 8.280 nan 0.000 0.440 145 P HA 0.119 nan 4.420 nan 0.000 0.274 145 P C 0.337 177.378 177.300 -0.432 0.000 1.260 145 P CA 0.093 62.690 63.100 -0.838 0.000 0.793 145 P CB 0.793 32.144 31.700 -0.582 0.000 1.048 146 G N -0.685 107.460 108.800 -1.091 0.000 3.352 146 G HA2 0.313 4.273 3.960 -0.000 0.000 0.236 146 G HA3 0.313 4.273 3.960 -0.000 0.000 0.236 146 G C 0.252 174.964 174.900 -0.314 0.000 1.324 146 G CA 0.053 44.344 45.100 -1.348 0.000 1.404 146 G HN 0.712 nan 8.290 nan 0.000 0.542 147 A N -0.399 122.438 122.820 0.029 0.000 2.343 147 A HA 0.815 5.135 4.320 -0.000 0.000 0.316 147 A C -1.113 176.572 177.584 0.168 0.000 1.104 147 A CA -0.565 51.517 52.037 0.075 0.000 0.768 147 A CB 2.457 21.439 19.000 -0.031 0.000 1.213 147 A HN 0.449 nan 8.150 nan 0.000 0.456 148 V N 1.220 121.166 119.914 0.053 0.000 3.120 148 V HA 0.675 4.795 4.120 -0.000 0.000 0.303 148 V C -0.475 175.582 176.094 -0.062 0.000 1.238 148 V CA -0.389 61.870 62.300 -0.069 0.000 1.008 148 V CB 2.975 34.561 31.823 -0.394 0.000 1.064 148 V HN 1.040 nan 8.190 nan 0.000 0.434 149 T N 2.597 117.104 114.554 -0.079 0.000 2.888 149 T HA 0.758 5.108 4.350 -0.000 0.000 0.284 149 T C -0.955 173.689 174.700 -0.093 0.000 1.017 149 T CA -0.534 61.528 62.100 -0.062 0.000 1.022 149 T CB 1.800 70.641 68.868 -0.045 0.000 1.013 149 T HN 0.439 nan 8.240 nan 0.000 0.465 150 V N 1.675 121.546 119.914 -0.072 0.000 2.531 150 V HA 0.794 4.914 4.120 -0.000 0.000 0.301 150 V C -0.125 175.928 176.094 -0.069 0.000 1.034 150 V CA -0.842 61.391 62.300 -0.113 0.000 0.865 150 V CB 1.416 33.176 31.823 -0.105 0.000 0.995 150 V HN 1.158 nan 8.190 nan 0.000 0.424 151 A N 3.999 126.738 122.820 -0.134 0.000 2.354 151 A HA 0.967 5.287 4.320 -0.000 0.000 0.321 151 A C -1.826 175.675 177.584 -0.138 0.000 1.125 151 A CA -0.569 51.442 52.037 -0.043 0.000 0.799 151 A CB 1.281 20.262 19.000 -0.031 0.000 1.293 151 A HN 0.793 nan 8.150 nan 0.000 0.452 152 W N 0.910 122.221 121.300 0.019 0.000 2.839 152 W HA 0.530 5.190 4.660 -0.000 0.000 0.334 152 W C -0.371 176.176 176.519 0.045 0.000 1.064 152 W CA -0.382 56.992 57.345 0.050 0.000 1.236 152 W CB 1.987 31.489 29.460 0.069 0.000 1.405 152 W HN 0.437 nan 8.180 nan 0.000 0.478 153 K N 2.355 122.923 120.400 0.279 0.000 2.244 153 K HA 0.684 5.003 4.320 -0.000 0.000 0.260 153 K C -0.423 176.213 176.600 0.059 0.000 0.951 153 K CA -0.919 55.448 56.287 0.133 0.000 0.826 153 K CB 2.124 34.658 32.500 0.057 0.000 1.108 153 K HN 0.526 nan 8.250 nan 0.000 0.433 154 A N 4.014 126.777 122.820 -0.095 0.000 3.094 154 A HA 0.141 4.461 4.320 -0.000 0.000 0.288 154 A C -0.486 176.918 177.584 -0.299 0.000 1.519 154 A CA -0.474 51.249 52.037 -0.524 0.000 1.227 154 A CB -0.850 17.858 19.000 -0.487 0.000 1.175 154 A HN 0.855 nan 8.150 nan 0.000 0.568 155 D N 0.146 120.411 120.400 -0.225 0.000 5.513 155 D HA 0.009 4.649 4.640 -0.000 0.000 0.223 155 D C 0.865 177.148 176.300 -0.029 0.000 1.238 155 D CA 1.924 55.878 54.000 -0.077 0.000 1.325 155 D CB -1.035 39.738 40.800 -0.045 0.000 0.898 155 D HN 1.815 nan 8.370 nan 0.000 0.499 156 G N 2.527 111.320 108.800 -0.011 0.000 3.879 156 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.318 156 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.318 156 G C 0.535 175.438 174.900 0.004 0.000 1.344 156 G CA 0.979 46.079 45.100 -0.001 0.000 1.024 156 G HN 1.342 nan 8.290 nan 0.000 0.681 157 S N 4.293 119.997 115.700 0.006 0.000 2.573 157 S HA 0.465 4.935 4.470 -0.000 0.000 0.277 157 S C -1.889 172.722 174.600 0.019 0.000 1.346 157 S CA 0.062 58.271 58.200 0.014 0.000 1.034 157 S CB 1.200 64.412 63.200 0.020 0.000 0.879 157 S HN 0.569 nan 8.310 nan 0.000 0.528 158 P HA 0.273 nan 4.420 nan 0.000 0.276 158 P C -1.230 176.110 177.300 0.067 0.000 1.244 158 P CA -0.502 62.632 63.100 0.058 0.000 0.801 158 P CB 0.433 32.164 31.700 0.053 0.000 1.006 159 V N 3.665 123.647 119.914 0.114 0.000 2.334 159 V HA 0.217 4.337 4.120 -0.000 0.000 0.281 159 V C 0.671 176.827 176.094 0.103 0.000 1.016 159 V CA -0.222 62.141 62.300 0.106 0.000 0.832 159 V CB 1.064 32.970 31.823 0.138 0.000 0.999 159 V HN 0.423 nan 8.190 nan 0.000 0.439 160 K N 3.183 123.619 120.400 0.061 0.000 2.498 160 K HA 0.602 4.922 4.320 -0.000 0.000 0.207 160 K C 0.071 176.681 176.600 0.017 0.000 1.033 160 K CA 0.081 56.396 56.287 0.048 0.000 1.138 160 K CB 1.334 33.858 32.500 0.040 0.000 0.860 160 K HN 0.659 nan 8.250 nan 0.000 0.490 161 A N -0.858 121.960 122.820 -0.002 0.000 2.437 161 A HA 0.641 4.961 4.320 -0.000 0.000 0.293 161 A C 0.594 178.137 177.584 -0.068 0.000 1.038 161 A CA -0.074 51.946 52.037 -0.028 0.000 0.708 161 A CB 1.179 20.174 19.000 -0.009 0.000 1.251 161 A HN 0.278 nan 8.150 nan 0.000 0.409 162 G N 0.491 109.235 108.800 -0.094 0.000 2.201 162 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.212 162 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.212 162 G C 0.185 174.950 174.900 -0.225 0.000 0.994 162 G CA 0.054 45.075 45.100 -0.131 0.000 0.644 162 G HN 1.484 nan 8.290 nan 0.000 0.508 163 V N 0.696 120.469 119.914 -0.236 0.000 2.583 163 V HA 0.652 4.772 4.120 -0.000 0.000 0.287 163 V C 0.209 176.121 176.094 -0.303 0.000 1.051 163 V CA 0.201 62.319 62.300 -0.303 0.000 1.010 163 V CB 1.645 33.376 31.823 -0.153 0.000 0.988 163 V HN 0.324 nan 8.190 nan 0.000 0.478 164 E N 1.942 121.848 120.200 -0.491 0.000 2.528 164 E HA 0.351 4.701 4.350 -0.000 0.000 0.277 164 E C -0.989 175.362 176.600 -0.416 0.000 0.980 164 E CA -0.265 55.804 56.400 -0.553 0.000 0.796 164 E CB 1.346 30.486 29.700 -0.933 0.000 1.427 164 E HN 0.701 nan 8.360 nan 0.000 0.394 165 T N 2.444 116.913 114.554 -0.140 0.000 2.753 165 T HA 0.319 4.669 4.350 -0.000 0.000 0.297 165 T C -0.055 174.657 174.700 0.019 0.000 0.981 165 T CA -0.617 61.475 62.100 -0.013 0.000 0.956 165 T CB 0.991 69.882 68.868 0.037 0.000 0.936 165 T HN 0.205 nan 8.240 nan 0.000 0.463 166 T N 6.039 120.629 114.554 0.060 0.000 2.738 166 T HA 0.177 4.527 4.350 -0.000 0.000 0.293 166 T C 0.568 175.327 174.700 0.099 0.000 0.913 166 T CA -0.609 61.539 62.100 0.079 0.000 1.103 166 T CB 0.159 69.086 68.868 0.098 0.000 0.880 166 T HN 0.236 nan 8.240 nan 0.000 0.526 167 K N 3.712 124.167 120.400 0.092 0.000 2.098 167 K HA 0.377 4.697 4.320 -0.000 0.000 0.257 167 K C -2.276 174.416 176.600 0.153 0.000 0.999 167 K CA -2.607 53.752 56.287 0.120 0.000 0.924 167 K CB 0.081 32.632 32.500 0.086 0.000 1.028 167 K HN 0.275 nan 8.250 nan 0.000 0.466 168 P HA -0.033 nan 4.420 nan 0.000 0.263 168 P C -0.827 176.632 177.300 0.265 0.000 1.168 168 P CA 0.690 63.967 63.100 0.294 0.000 0.759 168 P CB 0.405 32.283 31.700 0.297 0.000 0.782 169 S N 2.182 117.971 115.700 0.148 0.000 2.536 169 S HA 0.347 4.817 4.470 -0.000 0.000 0.298 169 S C -0.378 174.032 174.600 -0.317 0.000 1.083 169 S CA -1.040 57.145 58.200 -0.025 0.000 0.995 169 S CB 1.566 64.751 63.200 -0.026 0.000 1.058 169 S HN 0.253 nan 8.310 nan 0.000 0.488 170 K N 2.339 122.474 120.400 -0.440 0.000 2.278 170 K HA 0.137 4.457 4.320 -0.000 0.000 0.289 170 K C 0.166 176.555 176.600 -0.353 0.000 1.080 170 K CA -0.029 55.891 56.287 -0.612 0.000 0.934 170 K CB 0.284 32.504 32.500 -0.467 0.000 1.093 170 K HN 0.565 nan 8.250 nan 0.000 0.459 171 Q N 0.274 119.878 119.800 -0.327 0.000 2.524 171 Q HA -0.025 4.315 4.340 -0.000 0.000 0.246 171 Q C 0.850 176.733 176.000 -0.197 0.000 1.063 171 Q CA 0.104 55.787 55.803 -0.201 0.000 0.945 171 Q CB 0.606 29.257 28.738 -0.145 0.000 1.292 171 Q HN 0.608 nan 8.270 nan 0.000 0.518 172 S N 0.178 115.790 115.700 -0.146 0.000 2.805 172 S HA -0.093 4.377 4.470 -0.000 0.000 0.230 172 S C 0.302 174.832 174.600 -0.117 0.000 0.968 172 S CA 0.740 58.858 58.200 -0.138 0.000 0.976 172 S CB -0.987 62.155 63.200 -0.097 0.000 0.787 172 S HN 0.758 nan 8.310 nan 0.000 0.533 173 N N -0.006 118.623 118.700 -0.119 0.000 2.547 173 N HA 0.149 4.889 4.740 -0.000 0.000 0.285 173 N C -0.050 175.400 175.510 -0.100 0.000 1.600 173 N CA -0.294 52.702 53.050 -0.091 0.000 0.872 173 N CB -0.300 38.151 38.487 -0.060 0.000 1.412 173 N HN 0.216 nan 8.380 nan 0.000 0.489 174 N N 0.832 119.452 118.700 -0.133 0.000 2.708 174 N HA -0.243 4.497 4.740 -0.000 0.000 0.249 174 N C -1.470 174.038 175.510 -0.004 0.000 1.097 174 N CA 1.228 54.217 53.050 -0.101 0.000 0.710 174 N CB -0.565 37.863 38.487 -0.099 0.000 1.032 174 N HN 0.554 nan 8.380 nan 0.000 0.551 175 K N -0.073 120.282 120.400 -0.075 0.000 2.426 175 K HA 0.412 4.732 4.320 -0.000 0.000 0.251 175 K C -1.012 175.441 176.600 -0.245 0.000 0.941 175 K CA -0.701 55.603 56.287 0.029 0.000 0.808 175 K CB 0.975 33.494 32.500 0.031 0.000 1.265 175 K HN 0.055 nan 8.250 nan 0.000 0.432 176 Y N 0.453 120.466 120.300 -0.478 0.000 2.326 176 Y HA 0.611 5.160 4.550 -0.000 0.000 0.324 176 Y C 0.185 175.656 175.900 -0.715 0.000 1.291 176 Y CA -0.579 57.056 58.100 -0.775 0.000 1.348 176 Y CB 1.556 39.261 38.460 -1.259 0.000 1.294 176 Y HN 0.565 nan 8.280 nan 0.000 0.525 177 A N 0.767 123.463 122.820 -0.206 0.000 2.427 177 A HA 0.899 5.219 4.320 -0.000 0.000 0.298 177 A C -1.426 176.308 177.584 0.250 0.000 1.036 177 A CA -0.221 51.885 52.037 0.116 0.000 0.701 177 A CB 0.893 19.917 19.000 0.040 0.000 1.250 177 A HN 0.970 nan 8.150 nan 0.000 0.412 178 A N 1.245 124.301 122.820 0.393 0.000 2.572 178 A HA 0.943 5.262 4.320 -0.000 0.000 0.295 178 A C -0.197 177.497 177.584 0.184 0.000 1.072 178 A CA 0.153 52.358 52.037 0.281 0.000 0.691 178 A CB 1.361 20.572 19.000 0.350 0.000 1.291 178 A HN 2.282 nan 8.150 nan 0.000 0.404 179 S N 0.014 115.800 115.700 0.143 0.000 2.704 179 S HA 0.945 5.415 4.470 -0.000 0.000 0.296 179 S C -0.519 174.172 174.600 0.151 0.000 1.138 179 S CA 0.033 58.315 58.200 0.137 0.000 0.875 179 S CB 1.675 64.954 63.200 0.131 0.000 1.151 179 S HN 2.110 nan 8.310 nan 0.000 0.500 180 S N 0.341 116.175 115.700 0.223 0.000 2.566 180 S HA 0.653 5.123 4.470 -0.000 0.000 0.273 180 S C -1.184 173.698 174.600 0.471 0.000 1.157 180 S CA -0.918 57.455 58.200 0.289 0.000 0.938 180 S CB 0.315 63.734 63.200 0.366 0.000 1.087 180 S HN 1.208 nan 8.310 nan 0.000 0.474 181 Y N 1.151 121.552 120.300 0.168 0.000 2.587 181 Y HA 0.917 5.467 4.550 -0.000 0.000 0.337 181 Y C -1.097 174.563 175.900 -0.399 0.000 1.065 181 Y CA -1.867 56.211 58.100 -0.037 0.000 1.126 181 Y CB 0.922 39.337 38.460 -0.075 0.000 1.279 181 Y HN 0.677 nan 8.280 nan 0.000 0.489 182 L N 2.169 123.108 121.223 -0.474 0.000 2.406 182 L HA 0.585 4.925 4.340 -0.000 0.000 0.272 182 L C -1.148 175.520 176.870 -0.337 0.000 0.980 182 L CA -0.749 53.697 54.840 -0.655 0.000 0.831 182 L CB 2.046 43.334 42.059 -1.284 0.000 1.253 182 L HN 0.773 nan 8.230 nan 0.000 0.406 183 S N 6.215 121.806 115.700 -0.181 0.000 2.473 183 S HA 0.557 5.027 4.470 -0.000 0.000 0.312 183 S C 0.101 174.603 174.600 -0.164 0.000 1.087 183 S CA -0.624 57.497 58.200 -0.131 0.000 1.077 183 S CB -0.274 62.908 63.200 -0.031 0.000 1.065 183 S HN 0.537 nan 8.310 nan 0.000 0.510 184 L N 2.475 123.567 121.223 -0.220 0.000 2.454 184 L HA 0.471 4.811 4.340 -0.000 0.000 0.256 184 L C 1.046 177.876 176.870 -0.067 0.000 1.136 184 L CA -0.780 53.971 54.840 -0.148 0.000 0.804 184 L CB 0.467 42.391 42.059 -0.226 0.000 1.181 184 L HN 0.497 nan 8.230 nan 0.000 0.469 185 T N -3.044 111.519 114.554 0.015 0.000 2.934 185 T HA 0.301 4.651 4.350 -0.000 0.000 0.283 185 T C -2.078 172.698 174.700 0.128 0.000 1.005 185 T CA -1.922 60.207 62.100 0.048 0.000 1.041 185 T CB 1.518 70.421 68.868 0.059 0.000 1.042 185 T HN 0.337 nan 8.240 nan 0.000 0.505 186 P HA -0.074 nan 4.420 nan 0.000 0.218 186 P C 1.142 178.601 177.300 0.265 0.000 1.148 186 P CA 0.930 64.191 63.100 0.268 0.000 0.822 186 P CB 0.117 31.931 31.700 0.191 0.000 0.784 187 E N 0.439 120.739 120.200 0.167 0.000 2.012 187 E HA -0.243 4.106 4.350 -0.000 0.000 0.211 187 E C 2.220 178.937 176.600 0.195 0.000 1.029 187 E CA 1.595 58.076 56.400 0.135 0.000 0.867 187 E CB -1.287 28.473 29.700 0.100 0.000 0.790 187 E HN 0.335 nan 8.360 nan 0.000 0.482 188 Q N -0.445 119.498 119.800 0.238 0.000 2.096 188 Q HA -0.237 4.103 4.340 -0.000 0.000 0.208 188 Q C 2.125 178.471 176.000 0.578 0.000 0.993 188 Q CA 1.744 57.768 55.803 0.368 0.000 0.862 188 Q CB -0.557 28.372 28.738 0.318 0.000 0.915 188 Q HN 0.529 nan 8.270 nan 0.000 0.416 189 W N 1.597 123.032 121.300 0.224 0.000 2.301 189 W HA -0.333 4.327 4.660 -0.000 0.000 0.325 189 W C 1.477 178.170 176.519 0.290 0.000 1.250 189 W CA 1.520 58.998 57.345 0.221 0.000 1.261 189 W CB -0.003 29.500 29.460 0.072 0.000 1.157 189 W HN 0.056 nan 8.180 nan 0.000 0.473 190 K N 0.198 120.620 120.400 0.037 0.000 2.305 190 K HA -0.080 4.240 4.320 -0.000 0.000 0.199 190 K C 1.839 178.381 176.600 -0.097 0.000 1.047 190 K CA 1.218 57.374 56.287 -0.220 0.000 0.976 190 K CB -0.260 32.143 32.500 -0.162 0.000 0.765 190 K HN 0.049 nan 8.250 nan 0.000 0.474 191 S N 0.365 116.066 115.700 0.001 0.000 2.851 191 S HA 0.021 4.491 4.470 -0.000 0.000 0.227 191 S C -0.266 174.063 174.600 -0.452 0.000 0.958 191 S CA -0.243 57.855 58.200 -0.169 0.000 0.990 191 S CB -0.474 62.635 63.200 -0.152 0.000 0.790 191 S HN 0.200 nan 8.310 nan 0.000 0.509 192 H N -1.194 117.862 119.070 -0.024 0.000 2.985 192 H HA 0.534 5.090 4.556 -0.000 0.000 0.360 192 H C 0.652 175.914 175.328 -0.110 0.000 1.221 192 H CA -1.058 54.943 56.048 -0.079 0.000 1.121 192 H CB 1.035 30.683 29.762 -0.190 0.000 1.854 192 H HN -0.127 nan 8.280 nan 0.000 0.551 193 R N 0.293 120.812 120.500 0.031 0.000 2.080 193 R HA 0.140 4.479 4.340 -0.000 0.000 0.222 193 R C -0.313 175.995 176.300 0.014 0.000 1.107 193 R CA 1.216 57.310 56.100 -0.010 0.000 0.980 193 R CB 0.286 30.580 30.300 -0.010 0.000 0.879 193 R HN 0.664 nan 8.270 nan 0.000 0.439 194 S N -1.864 113.854 115.700 0.030 0.000 2.567 194 S HA 0.383 4.853 4.470 -0.000 0.000 0.270 194 S C -1.558 173.066 174.600 0.041 0.000 1.152 194 S CA -0.978 57.287 58.200 0.108 0.000 0.835 194 S CB 1.137 64.389 63.200 0.087 0.000 1.115 194 S HN 0.092 nan 8.310 nan 0.000 0.459 195 Y N 1.592 122.040 120.300 0.247 0.000 2.331 195 Y HA 0.633 5.183 4.550 -0.000 0.000 0.334 195 Y C 0.463 176.506 175.900 0.238 0.000 0.960 195 Y CA -0.235 58.026 58.100 0.269 0.000 1.130 195 Y CB 2.162 40.834 38.460 0.352 0.000 1.164 195 Y HN 0.960 nan 8.280 nan 0.000 0.458 196 S N 1.787 117.665 115.700 0.297 0.000 2.578 196 S HA 0.711 5.181 4.470 -0.000 0.000 0.301 196 S C -0.783 173.822 174.600 0.008 0.000 1.091 196 S CA -0.807 57.471 58.200 0.129 0.000 1.032 196 S CB 1.757 64.986 63.200 0.048 0.000 1.064 196 S HN 0.731 nan 8.310 nan 0.000 0.508 197 c N 1.766 120.197 118.600 -0.282 0.000 2.456 197 c HA 0.687 5.257 4.570 -0.000 0.000 0.325 197 c C -0.941 172.918 174.090 -0.385 0.000 1.217 197 c CA -0.136 55.764 56.329 -0.714 0.000 1.687 197 c CB 1.010 42.908 42.510 -1.020 0.000 2.270 197 c HN 0.976 nan 8.230 nan 0.000 0.499 198 Q N 3.742 123.317 119.800 -0.374 0.000 2.274 198 Q HA 0.579 4.919 4.340 -0.000 0.000 0.268 198 Q C -1.732 174.148 176.000 -0.201 0.000 1.015 198 Q CA -0.327 55.349 55.803 -0.211 0.000 0.775 198 Q CB 2.212 30.870 28.738 -0.133 0.000 1.256 198 Q HN 0.697 nan 8.270 nan 0.000 0.442 199 V N 3.117 122.929 119.914 -0.170 0.000 2.376 199 V HA 0.362 4.482 4.120 -0.000 0.000 0.287 199 V C -0.284 175.737 176.094 -0.121 0.000 1.015 199 V CA -0.547 61.651 62.300 -0.171 0.000 0.834 199 V CB 1.698 33.397 31.823 -0.206 0.000 1.001 199 V HN 0.729 nan 8.190 nan 0.000 0.428 200 T N 4.385 118.879 114.554 -0.100 0.000 2.767 200 T HA 0.390 4.740 4.350 -0.000 0.000 0.288 200 T C -0.405 174.279 174.700 -0.026 0.000 0.963 200 T CA -0.172 61.893 62.100 -0.059 0.000 1.019 200 T CB 0.345 69.181 68.868 -0.053 0.000 0.923 200 T HN 0.702 nan 8.240 nan 0.000 0.468 201 H N 2.888 121.884 119.070 -0.123 0.000 2.727 201 H HA 0.148 4.704 4.556 -0.000 0.000 0.330 201 H C -0.320 174.974 175.328 -0.057 0.000 0.986 201 H CA -0.475 55.508 56.048 -0.108 0.000 1.251 201 H CB 0.636 30.328 29.762 -0.116 0.000 1.493 201 H HN 0.608 nan 8.280 nan 0.000 0.515 202 E N 3.390 123.350 120.200 -0.399 0.000 2.440 202 E HA -0.204 4.146 4.350 -0.000 0.000 0.246 202 E C 0.958 177.468 176.600 -0.150 0.000 1.165 202 E CA 1.233 57.433 56.400 -0.332 0.000 0.726 202 E CB -1.702 27.750 29.700 -0.414 0.000 1.271 202 E HN 1.158 nan 8.360 nan 0.000 0.397 203 G N -1.299 107.440 108.800 -0.102 0.000 2.159 203 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.256 203 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.256 203 G C 0.290 175.168 174.900 -0.037 0.000 0.977 203 G CA 0.440 45.505 45.100 -0.059 0.000 0.652 203 G HN 0.404 nan 8.290 nan 0.000 0.531 204 S N 0.580 116.263 115.700 -0.028 0.000 2.489 204 S HA 0.715 5.185 4.470 -0.000 0.000 0.291 204 S C 0.310 174.902 174.600 -0.012 0.000 1.151 204 S CA 0.155 58.352 58.200 -0.006 0.000 1.082 204 S CB 1.453 64.666 63.200 0.022 0.000 1.019 204 S HN 0.442 nan 8.310 nan 0.000 0.492 205 T N 2.606 117.148 114.554 -0.020 0.000 2.855 205 T HA 0.635 4.985 4.350 -0.000 0.000 0.281 205 T C -0.784 173.895 174.700 -0.035 0.000 1.007 205 T CA -0.580 61.499 62.100 -0.034 0.000 1.009 205 T CB 1.342 70.189 68.868 -0.036 0.000 0.983 205 T HN 0.329 nan 8.240 nan 0.000 0.455 206 V N 2.242 122.124 119.914 -0.054 0.000 2.577 206 V HA 0.528 4.648 4.120 -0.000 0.000 0.303 206 V C -0.446 175.602 176.094 -0.078 0.000 1.042 206 V CA -0.802 61.463 62.300 -0.057 0.000 0.872 206 V CB 1.893 33.679 31.823 -0.061 0.000 0.998 206 V HN 0.947 nan 8.190 nan 0.000 0.423 207 E N 3.205 123.366 120.200 -0.065 0.000 2.216 207 E HA 0.582 4.932 4.350 -0.000 0.000 0.260 207 E C -1.193 175.370 176.600 -0.061 0.000 0.880 207 E CA -0.863 55.492 56.400 -0.075 0.000 0.765 207 E CB 1.574 31.241 29.700 -0.054 0.000 1.174 207 E HN 0.474 nan 8.360 nan 0.000 0.417 208 K N 1.753 122.105 120.400 -0.080 0.000 2.182 208 K HA 0.445 4.765 4.320 -0.000 0.000 0.262 208 K C -1.109 175.476 176.600 -0.024 0.000 0.957 208 K CA -0.463 55.793 56.287 -0.051 0.000 0.842 208 K CB 2.089 34.551 32.500 -0.062 0.000 1.099 208 K HN 0.370 nan 8.250 nan 0.000 0.438 209 T N 2.056 116.621 114.554 0.019 0.000 2.928 209 T HA 0.567 4.917 4.350 -0.000 0.000 0.296 209 T C -1.371 173.394 174.700 0.108 0.000 1.000 209 T CA -0.705 61.439 62.100 0.072 0.000 0.989 209 T CB 0.474 69.373 68.868 0.052 0.000 1.005 209 T HN 0.317 nan 8.240 nan 0.000 0.442 210 V N 2.674 122.704 119.914 0.193 0.000 2.628 210 V HA 1.037 5.157 4.120 -0.000 0.000 0.306 210 V C -0.118 176.164 176.094 0.313 0.000 1.045 210 V CA -0.951 61.489 62.300 0.233 0.000 0.905 210 V CB 1.117 33.089 31.823 0.249 0.000 0.997 210 V HN 1.142 nan 8.190 nan 0.000 0.436 211 A N 4.449 127.410 122.820 0.235 0.000 2.355 211 A HA 0.933 5.253 4.320 -0.000 0.000 0.324 211 A C -2.774 174.905 177.584 0.159 0.000 1.117 211 A CA -2.161 49.970 52.037 0.158 0.000 0.785 211 A CB 1.314 20.353 19.000 0.066 0.000 1.254 211 A HN 0.791 nan 8.150 nan 0.000 0.453 212 P HA 0.042 nan 4.420 nan 0.000 0.254 212 P C 0.427 177.739 177.300 0.019 0.000 1.186 212 P CA 1.310 64.366 63.100 -0.073 0.000 0.868 212 P CB 0.330 31.747 31.700 -0.471 0.000 0.856 213 T N 0.080 114.696 114.554 0.103 0.000 3.050 213 T HA 0.435 4.785 4.350 -0.000 0.000 0.113 213 T C 0.082 174.830 174.700 0.080 0.000 0.760 213 T CA -0.002 62.138 62.100 0.068 0.000 0.663 213 T CB -0.035 68.868 68.868 0.058 0.000 1.815 213 T HN 0.318 nan 8.240 nan 0.000 0.289 214 E N -0.387 119.858 120.200 0.075 0.000 9.237 214 E HA -0.161 4.189 4.350 -0.000 0.000 0.412 214 E C -0.115 176.517 176.600 0.053 0.000 1.429 214 E CA 0.798 57.240 56.400 0.070 0.000 2.483 214 E CB -1.220 28.544 29.700 0.107 0.000 1.050 214 E HN 0.845 nan 8.360 nan 0.000 0.408 215 C N -0.493 118.835 119.300 0.047 0.000 3.070 215 C HA 0.794 5.254 4.460 -0.000 0.000 0.226 215 C C 0.459 175.478 174.990 0.049 0.000 2.355 215 C CA 0.746 59.789 59.018 0.041 0.000 1.480 215 C CB -0.556 27.202 27.740 0.030 0.000 1.232 215 C HN 0.976 nan 8.230 nan 0.000 0.761 216 S N 0.000 115.726 115.700 0.043 0.000 2.498 216 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 216 S CA 0.000 58.228 58.200 0.047 0.000 1.107 216 S CB 0.000 63.225 63.200 0.041 0.000 0.593 216 S HN 0.000 nan 8.310 nan 0.000 0.517