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 3mhc_1_A DATA FIRST_RESID 4 DATA SEQUENCE HWGYGKHNGP EHWHKDFPIA KGERQSPVDI DTHTAKYDPS LKPLSVSYDQ DATA SEQUENCE ATSLRILNNG HAFNVEFDDS QDKAVLKGGP LDGTYRLIQF HFHWGSLDGQ DATA SEQUENCE GSEHTVDKKK YAAELHLVHW NTXKYGDFGK AVQQPDGLAV LGIFLKVGSA DATA SEQUENCE KPGLQKVVDV LDSIKTKGKS ADFTNFDPRG LLPESLDYWT YPGSLTTPPL DATA SEQUENCE LECVTWIVLK EPISVSSEQV LKFRKLNFNG EGEPEELMVD NWRPAQPLKN DATA SEQUENCE RQIKASFK 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.333 175.328 0.008 0.000 0.993 4 H CA 0.000 56.059 56.048 0.019 0.000 1.023 4 H CB 0.000 29.761 29.762 -0.002 0.000 1.292 5 W N 2.201 123.384 121.300 -0.195 0.000 2.148 5 W HA 0.511 5.168 4.660 -0.005 0.000 0.347 5 W C -0.352 176.060 176.519 -0.179 0.000 1.288 5 W CA 0.448 57.665 57.345 -0.213 0.000 1.252 5 W CB -0.382 28.723 29.460 -0.592 0.000 1.156 5 W HN 0.763 nan 8.180 nan 0.000 0.580 6 G N 1.662 110.520 108.800 0.097 0.000 2.604 6 G HA2 0.367 4.302 3.960 -0.041 0.000 0.242 6 G HA3 0.367 4.302 3.960 -0.041 0.000 0.242 6 G C -1.783 173.040 174.900 -0.128 0.000 1.208 6 G CA -0.720 44.262 45.100 -0.197 0.000 0.912 6 G HN 0.467 nan 8.290 nan 0.000 0.502 7 Y N 0.908 121.188 120.300 -0.033 0.000 2.682 7 Y HA 0.479 4.996 4.550 -0.054 0.000 0.251 7 Y C 1.450 177.294 175.900 -0.094 0.000 1.172 7 Y CA -0.195 57.892 58.100 -0.020 0.000 1.186 7 Y CB 1.007 39.450 38.460 -0.029 0.000 1.216 7 Y HN 0.653 nan 8.280 nan 0.000 0.540 8 G N 0.046 108.847 108.800 0.001 0.000 2.543 8 G HA2 0.147 4.082 3.960 -0.041 0.000 0.290 8 G HA3 0.147 4.082 3.960 -0.041 0.000 0.290 8 G C 0.834 175.722 174.900 -0.019 0.000 1.310 8 G CA -0.326 44.773 45.100 -0.002 0.000 1.025 8 G HN 0.049 nan 8.290 nan 0.000 0.502 9 K N -0.923 119.441 120.400 -0.061 0.000 2.147 9 K HA -0.078 4.217 4.320 -0.041 0.000 0.205 9 K C 1.815 178.250 176.600 -0.276 0.000 1.049 9 K CA 1.689 57.861 56.287 -0.192 0.000 0.936 9 K CB -0.390 31.920 32.500 -0.317 0.000 0.722 9 K HN 0.641 nan 8.250 nan 0.000 0.446 10 H N -1.482 117.554 119.070 -0.057 0.000 2.705 10 H HA 0.196 4.726 4.556 -0.044 0.000 0.269 10 H C 0.134 175.103 175.328 -0.598 0.000 0.998 10 H CA 0.595 56.480 56.048 -0.273 0.000 1.193 10 H CB 0.345 30.012 29.762 -0.159 0.000 1.485 10 H HN 0.339 nan 8.280 nan 0.000 0.521 11 N N -0.493 118.108 118.700 -0.165 0.000 2.167 11 N HA 0.102 4.817 4.740 -0.041 0.000 0.234 11 N C 0.649 176.304 175.510 0.242 0.000 1.312 11 N CA 0.174 53.212 53.050 -0.019 0.000 0.861 11 N CB -0.012 38.498 38.487 0.040 0.000 1.217 11 N HN 0.140 nan 8.380 nan 0.000 0.504 12 G N 1.255 110.156 108.800 0.168 0.000 2.588 12 G HA2 0.299 4.234 3.960 -0.041 0.000 0.278 12 G HA3 0.299 4.234 3.960 -0.041 0.000 0.278 12 G C -1.492 173.090 174.900 -0.530 0.000 1.307 12 G CA -1.093 43.994 45.100 -0.022 0.000 1.016 12 G HN -0.076 nan 8.290 nan 0.000 0.503 13 P HA -0.106 nan 4.420 nan 0.000 0.217 13 P C 1.523 178.306 177.300 -0.861 0.000 1.148 13 P CA 1.042 63.043 63.100 -1.833 0.000 0.834 13 P CB 0.239 31.230 31.700 -1.181 0.000 0.783 14 E N -1.840 118.075 120.200 -0.476 0.000 2.347 14 E HA -0.139 4.186 4.350 -0.041 0.000 0.196 14 E C 1.564 178.044 176.600 -0.200 0.000 1.008 14 E CA 0.926 57.141 56.400 -0.309 0.000 0.852 14 E CB -0.668 28.840 29.700 -0.321 0.000 0.783 14 E HN 0.553 nan 8.360 nan 0.000 0.505 15 H N -2.022 117.025 119.070 -0.039 0.000 2.595 15 H HA 0.019 4.551 4.556 -0.040 0.000 0.265 15 H C 1.218 176.678 175.328 0.220 0.000 0.953 15 H CA 0.015 56.130 56.048 0.112 0.000 1.197 15 H CB 0.168 30.006 29.762 0.126 0.000 1.438 15 H HN 0.206 nan 8.280 nan 0.000 0.531 16 W N 1.854 123.260 121.300 0.176 0.000 2.392 16 W HA -0.130 4.507 4.660 -0.039 0.000 0.279 16 W C 2.372 178.985 176.519 0.157 0.000 1.225 16 W CA 1.300 58.739 57.345 0.158 0.000 1.233 16 W CB -1.150 28.329 29.460 0.032 0.000 1.122 16 W HN 0.569 nan 8.180 nan 0.000 0.561 17 H N -0.936 118.311 119.070 0.295 0.000 2.489 17 H HA -0.004 4.527 4.556 -0.041 0.000 0.293 17 H C 1.813 177.219 175.328 0.130 0.000 1.066 17 H CA 1.751 57.910 56.048 0.185 0.000 1.305 17 H CB -0.536 29.283 29.762 0.095 0.000 1.386 17 H HN 0.018 nan 8.280 nan 0.000 0.551 18 K N 0.142 120.215 120.400 -0.544 0.000 2.057 18 K HA -0.103 4.192 4.320 -0.041 0.000 0.206 18 K C 1.295 177.782 176.600 -0.189 0.000 1.050 18 K CA 1.458 57.521 56.287 -0.373 0.000 0.935 18 K CB 0.127 32.448 32.500 -0.299 0.000 0.715 18 K HN 0.345 nan 8.250 nan 0.000 0.439 19 D N -0.611 119.676 120.400 -0.189 0.000 2.271 19 D HA 0.008 4.623 4.640 -0.041 0.000 0.206 19 D C -0.251 175.584 176.300 -0.775 0.000 0.967 19 D CA 0.818 54.520 54.000 -0.497 0.000 0.867 19 D CB 0.363 40.775 40.800 -0.646 0.000 0.960 19 D HN 0.033 nan 8.370 nan 0.000 0.509 20 F N -0.175 119.775 119.950 0.001 0.000 2.564 20 F HA 0.308 4.809 4.527 -0.043 0.000 0.361 20 F C -1.817 174.010 175.800 0.045 0.000 1.161 20 F CA -1.998 55.997 58.000 -0.008 0.000 1.198 20 F CB 1.933 40.883 39.000 -0.084 0.000 1.424 20 F HN -0.243 nan 8.300 nan 0.000 0.517 21 P HA -0.166 nan 4.420 nan 0.000 0.221 21 P C 1.951 179.336 177.300 0.141 0.000 1.145 21 P CA 1.212 64.395 63.100 0.139 0.000 0.795 21 P CB 0.410 32.158 31.700 0.080 0.000 0.775 22 I N -1.083 119.569 120.570 0.137 0.000 3.083 22 I HA -0.180 3.965 4.170 -0.041 0.000 0.273 22 I C 1.772 177.958 176.117 0.114 0.000 1.297 22 I CA 0.451 61.815 61.300 0.106 0.000 1.452 22 I CB -0.151 37.902 38.000 0.087 0.000 1.078 22 I HN -0.099 nan 8.210 nan 0.000 0.484 23 A N 0.482 123.399 122.820 0.161 0.000 2.024 23 A HA -0.205 4.091 4.320 -0.041 0.000 0.220 23 A C 1.961 179.608 177.584 0.105 0.000 1.164 23 A CA 1.394 53.529 52.037 0.163 0.000 0.643 23 A CB -0.308 18.849 19.000 0.261 0.000 0.806 23 A HN 0.457 nan 8.150 nan 0.000 0.451 24 K N -0.088 120.365 120.400 0.089 0.000 2.493 24 K HA 0.243 4.539 4.320 -0.041 0.000 0.207 24 K C 0.933 177.556 176.600 0.038 0.000 1.033 24 K CA 0.067 56.377 56.287 0.037 0.000 1.161 24 K CB 0.520 33.024 32.500 0.007 0.000 0.873 24 K HN 0.399 nan 8.250 nan 0.000 0.491 25 G N 0.821 109.653 108.800 0.054 0.000 2.516 25 G HA2 -0.028 3.907 3.960 -0.041 0.000 0.276 25 G HA3 -0.028 3.907 3.960 -0.041 0.000 0.276 25 G C 0.540 175.468 174.900 0.048 0.000 1.390 25 G CA -0.315 44.816 45.100 0.052 0.000 1.050 25 G HN 0.083 nan 8.290 nan 0.000 0.519 26 E N -0.541 119.690 120.200 0.051 0.000 2.385 26 E HA -0.003 4.322 4.350 -0.041 0.000 0.194 26 E C 1.224 177.867 176.600 0.072 0.000 1.013 26 E CA 0.349 56.780 56.400 0.052 0.000 0.866 26 E CB 0.308 30.035 29.700 0.047 0.000 0.832 26 E HN 0.634 nan 8.360 nan 0.000 0.500 27 R N 0.589 121.144 120.500 0.092 0.000 2.701 27 R HA 0.289 4.604 4.340 -0.041 0.000 0.281 27 R C -0.139 176.259 176.300 0.164 0.000 1.367 27 R CA -0.411 55.771 56.100 0.137 0.000 1.510 27 R CB 0.383 30.769 30.300 0.143 0.000 1.306 27 R HN -0.233 nan 8.270 nan 0.000 0.682 28 Q N 0.903 120.782 119.800 0.132 0.000 2.260 28 Q HA 0.419 4.734 4.340 -0.041 0.000 0.242 28 Q C -0.446 175.639 176.000 0.143 0.000 0.932 28 Q CA -0.157 55.721 55.803 0.126 0.000 0.891 28 Q CB 2.161 30.946 28.738 0.079 0.000 1.222 28 Q HN 0.369 nan 8.270 nan 0.000 0.453 29 S N 1.984 117.761 115.700 0.129 0.000 2.599 29 S HA 0.652 5.097 4.470 -0.041 0.000 0.294 29 S C -2.359 172.198 174.600 -0.071 0.000 1.094 29 S CA -1.129 57.086 58.200 0.024 0.000 0.931 29 S CB 2.066 65.284 63.200 0.031 0.000 1.093 29 S HN 0.442 nan 8.310 nan 0.000 0.488 30 P HA 0.460 nan 4.420 nan 0.000 0.289 30 P C -0.899 176.208 177.300 -0.322 0.000 1.299 30 P CA -0.396 62.325 63.100 -0.630 0.000 0.766 30 P CB 0.457 31.631 31.700 -0.878 0.000 1.226 31 V N -4.509 115.219 119.914 -0.310 0.000 3.130 31 V HA 0.546 4.641 4.120 -0.041 0.000 0.310 31 V C -0.774 175.244 176.094 -0.126 0.000 1.158 31 V CA -1.115 61.060 62.300 -0.207 0.000 1.029 31 V CB 1.457 33.070 31.823 -0.351 0.000 1.057 31 V HN 0.394 nan 8.190 nan 0.000 0.436 32 D N 0.965 121.288 120.400 -0.127 0.000 2.351 32 D HA 0.406 5.022 4.640 -0.041 0.000 0.251 32 D C -0.300 175.894 176.300 -0.176 0.000 1.137 32 D CA -0.013 53.920 54.000 -0.113 0.000 0.879 32 D CB 0.796 41.536 40.800 -0.100 0.000 1.181 32 D HN 0.630 nan 8.370 nan 0.000 0.448 33 I N 3.707 124.149 120.570 -0.213 0.000 2.287 33 I HA 0.108 4.253 4.170 -0.041 0.000 0.290 33 I C 0.344 176.254 176.117 -0.346 0.000 1.069 33 I CA -0.390 60.682 61.300 -0.380 0.000 1.237 33 I CB 0.778 38.379 38.000 -0.664 0.000 1.418 33 I HN 0.344 nan 8.210 nan 0.000 0.481 34 D N 5.734 125.987 120.400 -0.245 0.000 2.352 34 D HA 0.017 4.633 4.640 -0.041 0.000 0.245 34 D C 1.372 177.577 176.300 -0.158 0.000 1.224 34 D CA -0.063 53.844 54.000 -0.154 0.000 0.879 34 D CB 1.279 42.032 40.800 -0.078 0.000 1.057 34 D HN 0.653 nan 8.370 nan 0.000 0.491 35 T N 1.299 115.744 114.554 -0.183 0.000 2.962 35 T HA -0.155 4.171 4.350 -0.041 0.000 0.270 35 T C 1.478 176.100 174.700 -0.129 0.000 1.088 35 T CA 0.900 62.919 62.100 -0.136 0.000 1.127 35 T CB -0.106 68.703 68.868 -0.099 0.000 0.883 35 T HN 0.478 nan 8.240 nan 0.000 0.493 36 H N 0.523 119.608 119.070 0.024 0.000 2.512 36 H HA 0.180 4.711 4.556 -0.041 0.000 0.279 36 H C 1.863 177.199 175.328 0.013 0.000 0.999 36 H CA 1.310 57.373 56.048 0.025 0.000 1.283 36 H CB 0.064 29.834 29.762 0.014 0.000 1.421 36 H HN 0.427 nan 8.280 nan 0.000 0.554 37 T N 0.170 114.774 114.554 0.084 0.000 3.037 37 T HA 0.244 4.570 4.350 -0.041 0.000 0.251 37 T C 1.050 175.768 174.700 0.030 0.000 1.079 37 T CA 0.188 62.315 62.100 0.046 0.000 1.067 37 T CB 0.104 68.981 68.868 0.017 0.000 0.948 37 T HN 0.299 nan 8.240 nan 0.000 0.496 38 A N 2.010 124.844 122.820 0.024 0.000 2.511 38 A HA 0.405 4.700 4.320 -0.041 0.000 0.242 38 A C 0.252 177.874 177.584 0.064 0.000 1.069 38 A CA -0.041 52.030 52.037 0.056 0.000 0.763 38 A CB 0.063 19.135 19.000 0.120 0.000 1.001 38 A HN 0.203 nan 8.150 nan 0.000 0.498 39 K N 2.313 122.750 120.400 0.061 0.000 2.234 39 K HA 0.317 4.613 4.320 -0.041 0.000 0.277 39 K C -0.695 175.928 176.600 0.038 0.000 1.038 39 K CA -0.440 55.874 56.287 0.046 0.000 0.888 39 K CB 0.191 32.708 32.500 0.028 0.000 1.091 39 K HN 0.565 nan 8.250 nan 0.000 0.467 40 Y N 3.345 123.587 120.300 -0.097 0.000 2.717 40 Y HA 0.114 4.639 4.550 -0.042 0.000 0.330 40 Y C -0.495 175.355 175.900 -0.083 0.000 1.217 40 Y CA 0.269 58.283 58.100 -0.143 0.000 1.506 40 Y CB 0.504 38.877 38.460 -0.145 0.000 1.268 40 Y HN 0.659 nan 8.280 nan 0.000 0.561 41 D N 8.535 128.542 120.400 -0.654 0.000 2.454 41 D HA 0.314 4.929 4.640 -0.041 0.000 0.247 41 D C -2.320 173.511 176.300 -0.781 0.000 1.129 41 D CA -2.430 51.229 54.000 -0.568 0.000 0.877 41 D CB 1.732 42.391 40.800 -0.235 0.000 1.082 41 D HN 0.323 nan 8.370 nan 0.000 0.537 42 P HA -0.055 nan 4.420 nan 0.000 0.230 42 P C 1.081 178.249 177.300 -0.221 0.000 1.158 42 P CA 0.628 63.385 63.100 -0.570 0.000 0.769 42 P CB 0.244 31.768 31.700 -0.294 0.000 0.807 43 S N -1.681 113.905 115.700 -0.192 0.000 2.558 43 S HA 0.069 4.514 4.470 -0.041 0.000 0.217 43 S C 0.751 175.317 174.600 -0.056 0.000 0.975 43 S CA -0.174 57.972 58.200 -0.091 0.000 0.912 43 S CB -1.049 62.108 63.200 -0.070 0.000 0.776 43 S HN 0.017 nan 8.310 nan 0.000 0.526 44 L N 2.676 123.855 121.223 -0.072 0.000 2.513 44 L HA 0.183 4.499 4.340 -0.041 0.000 0.272 44 L C 0.408 177.304 176.870 0.044 0.000 1.187 44 L CA -0.057 54.790 54.840 0.011 0.000 0.895 44 L CB 0.455 42.526 42.059 0.021 0.000 1.147 44 L HN 0.212 nan 8.230 nan 0.000 0.483 45 K N 4.372 124.814 120.400 0.070 0.000 2.168 45 K HA 0.333 4.629 4.320 -0.041 0.000 0.258 45 K C -2.280 174.388 176.600 0.114 0.000 1.010 45 K CA -1.686 54.637 56.287 0.061 0.000 0.929 45 K CB 0.077 32.594 32.500 0.028 0.000 0.998 45 K HN 0.290 nan 8.250 nan 0.000 0.479 46 P HA 0.023 nan 4.420 nan 0.000 0.271 46 P C -0.379 176.954 177.300 0.056 0.000 1.218 46 P CA -0.130 63.029 63.100 0.098 0.000 0.780 46 P CB 0.440 32.163 31.700 0.039 0.000 0.901 47 L N 1.362 122.616 121.223 0.051 0.000 2.483 47 L HA 0.117 4.432 4.340 -0.041 0.000 0.276 47 L C 0.900 177.701 176.870 -0.114 0.000 1.213 47 L CA 0.513 55.286 54.840 -0.112 0.000 0.843 47 L CB 0.381 42.328 42.059 -0.186 0.000 1.107 47 L HN 0.395 nan 8.230 nan 0.000 0.487 48 S N 2.504 118.109 115.700 -0.158 0.000 2.566 48 S HA 0.467 4.912 4.470 -0.041 0.000 0.324 48 S C -0.716 173.746 174.600 -0.231 0.000 1.081 48 S CA -0.694 57.412 58.200 -0.155 0.000 1.105 48 S CB 0.822 63.953 63.200 -0.115 0.000 0.981 48 S HN 0.277 nan 8.310 nan 0.000 0.464 49 V N 5.166 124.912 119.914 -0.280 0.000 2.328 49 V HA 0.444 4.539 4.120 -0.041 0.000 0.278 49 V C -0.009 175.844 176.094 -0.401 0.000 1.021 49 V CA -0.541 61.476 62.300 -0.472 0.000 0.838 49 V CB 1.247 32.715 31.823 -0.592 0.000 0.999 49 V HN 0.855 nan 8.190 nan 0.000 0.447 50 S N 4.890 120.407 115.700 -0.306 0.000 2.426 50 S HA 0.443 4.888 4.470 -0.041 0.000 0.236 50 S C -0.209 174.440 174.600 0.082 0.000 1.368 50 S CA -0.347 57.788 58.200 -0.107 0.000 1.154 50 S CB 0.102 63.272 63.200 -0.049 0.000 1.037 50 S HN 0.657 nan 8.310 nan 0.000 0.481 51 Y N 1.636 121.919 120.300 -0.029 0.000 2.507 51 Y HA 0.117 4.644 4.550 -0.039 0.000 0.254 51 Y C 1.824 177.720 175.900 -0.006 0.000 1.171 51 Y CA -1.413 56.672 58.100 -0.025 0.000 1.238 51 Y CB -0.198 38.243 38.460 -0.032 0.000 1.148 51 Y HN 0.579 nan 8.280 nan 0.000 0.525 52 D N -0.691 119.789 120.400 0.133 0.000 2.218 52 D HA -0.164 4.452 4.640 -0.041 0.000 0.204 52 D C 0.788 177.131 176.300 0.072 0.000 0.976 52 D CA 1.025 55.072 54.000 0.079 0.000 0.853 52 D CB 0.057 40.882 40.800 0.042 0.000 0.939 52 D HN 0.273 nan 8.370 nan 0.000 0.481 53 Q N 0.418 120.265 119.800 0.079 0.000 2.204 53 Q HA 0.343 4.658 4.340 -0.041 0.000 0.209 53 Q C 0.266 176.322 176.000 0.094 0.000 0.861 53 Q CA -0.231 55.615 55.803 0.071 0.000 0.971 53 Q CB 0.880 29.652 28.738 0.057 0.000 1.095 53 Q HN 0.298 nan 8.270 nan 0.000 0.486 54 A N 1.239 124.126 122.820 0.111 0.000 2.540 54 A HA 0.190 4.486 4.320 -0.041 0.000 0.239 54 A C 0.116 177.844 177.584 0.240 0.000 1.061 54 A CA 0.560 52.691 52.037 0.156 0.000 0.758 54 A CB 0.189 19.246 19.000 0.095 0.000 0.991 54 A HN 0.094 nan 8.150 nan 0.000 0.502 55 T N 2.785 117.530 114.554 0.318 0.000 3.060 55 T HA 0.418 4.743 4.350 -0.041 0.000 0.367 55 T C 0.328 175.141 174.700 0.188 0.000 1.229 55 T CA 0.013 62.244 62.100 0.219 0.000 1.104 55 T CB 0.233 69.183 68.868 0.137 0.000 1.083 55 T HN 0.939 nan 8.240 nan 0.000 0.524 56 S N 3.054 118.744 115.700 -0.015 0.000 2.585 56 S HA 0.490 4.935 4.470 -0.041 0.000 0.273 56 S C 0.850 175.322 174.600 -0.213 0.000 1.339 56 S CA -0.753 57.142 58.200 -0.507 0.000 1.028 56 S CB 0.848 63.748 63.200 -0.500 0.000 0.906 56 S HN 0.580 nan 8.310 nan 0.000 0.528 57 L N 0.260 121.352 121.223 -0.219 0.000 2.663 57 L HA 0.491 4.806 4.340 -0.041 0.000 0.218 57 L C 1.156 178.002 176.870 -0.040 0.000 1.043 57 L CA -0.002 54.786 54.840 -0.087 0.000 0.876 57 L CB 0.230 42.255 42.059 -0.057 0.000 1.263 57 L HN 0.669 nan 8.230 nan 0.000 0.486 58 R N -0.203 120.262 120.500 -0.059 0.000 2.692 58 R HA 0.561 4.877 4.340 -0.041 0.000 0.269 58 R C -1.996 174.245 176.300 -0.100 0.000 1.030 58 R CA -0.552 55.531 56.100 -0.028 0.000 0.882 58 R CB 2.990 33.260 30.300 -0.051 0.000 1.250 58 R HN -0.039 nan 8.270 nan 0.000 0.465 59 I N 3.260 123.747 120.570 -0.138 0.000 2.509 59 I HA 0.507 4.652 4.170 -0.041 0.000 0.293 59 I C -1.786 174.237 176.117 -0.156 0.000 1.020 59 I CA -1.068 60.072 61.300 -0.266 0.000 1.088 59 I CB 1.778 39.426 38.000 -0.588 0.000 1.267 59 I HN 0.553 nan 8.210 nan 0.000 0.430 60 L N 7.870 129.035 121.223 -0.096 0.000 2.436 60 L HA 0.514 4.830 4.340 -0.041 0.000 0.268 60 L C -1.225 175.654 176.870 0.016 0.000 0.974 60 L CA -0.312 54.500 54.840 -0.046 0.000 0.826 60 L CB 1.705 43.739 42.059 -0.042 0.000 1.291 60 L HN 0.592 nan 8.230 nan 0.000 0.406 61 N N 2.892 121.598 118.700 0.009 0.000 2.406 61 N HA 0.138 4.854 4.740 -0.041 0.000 0.251 61 N C -0.123 175.398 175.510 0.017 0.000 1.069 61 N CA -0.096 52.983 53.050 0.048 0.000 0.947 61 N CB 0.715 39.213 38.487 0.018 0.000 1.111 61 N HN 0.792 nan 8.380 nan 0.000 0.497 62 N N 3.005 121.722 118.700 0.028 0.000 2.230 62 N HA 0.160 4.875 4.740 -0.041 0.000 0.202 62 N C 1.026 176.462 175.510 -0.124 0.000 1.119 62 N CA 0.287 53.332 53.050 -0.008 0.000 0.851 62 N CB 0.121 38.635 38.487 0.045 0.000 0.990 62 N HN 0.630 nan 8.380 nan 0.000 0.497 63 G N -0.296 108.434 108.800 -0.116 0.000 2.195 63 G HA2 -0.329 3.606 3.960 -0.041 0.000 0.246 63 G HA3 -0.329 3.606 3.960 -0.041 0.000 0.246 63 G C 0.559 175.283 174.900 -0.293 0.000 0.984 63 G CA 0.623 45.579 45.100 -0.241 0.000 0.633 63 G HN 0.621 nan 8.290 nan 0.000 0.525 64 H N -0.401 118.762 119.070 0.156 0.000 3.400 64 H HA 0.690 5.258 4.556 0.020 0.000 0.251 64 H C 1.126 176.575 175.328 0.202 0.000 1.040 64 H CA 0.883 57.098 56.048 0.278 0.000 1.175 64 H CB 0.919 30.807 29.762 0.210 0.000 1.487 64 H HN 0.980 nan 8.280 nan 0.000 0.505 65 A N 0.531 123.470 122.820 0.198 0.000 2.588 65 A HA 0.524 4.820 4.320 -0.041 0.000 0.309 65 A C -1.793 175.898 177.584 0.178 0.000 1.173 65 A CA -0.826 51.275 52.037 0.106 0.000 0.631 65 A CB 0.385 19.344 19.000 -0.068 0.000 1.364 65 A HN 0.180 nan 8.150 nan 0.000 0.526 66 F N 0.138 120.180 119.950 0.154 0.000 2.495 66 F HA 0.743 5.232 4.527 -0.063 0.000 0.327 66 F C -0.484 175.323 175.800 0.011 0.000 1.103 66 F CA -0.817 57.193 58.000 0.017 0.000 0.949 66 F CB 1.234 40.183 39.000 -0.086 0.000 1.142 66 F HN 0.470 nan 8.300 nan 0.000 0.457 67 N N 2.337 121.067 118.700 0.050 0.000 2.372 67 N HA 0.507 5.223 4.740 -0.041 0.000 0.291 67 N C -1.547 173.855 175.510 -0.179 0.000 1.024 67 N CA -0.946 52.063 53.050 -0.068 0.000 0.873 67 N CB 2.520 40.972 38.487 -0.058 0.000 1.206 67 N HN 0.432 nan 8.380 nan 0.000 0.486 68 V N 2.548 122.192 119.914 -0.451 0.000 2.364 68 V HA 0.160 4.255 4.120 -0.041 0.000 0.272 68 V C 0.081 175.905 176.094 -0.450 0.000 1.036 68 V CA -0.336 61.589 62.300 -0.624 0.000 0.880 68 V CB 0.737 31.855 31.823 -1.176 0.000 0.991 68 V HN 0.653 nan 8.190 nan 0.000 0.460 69 E N 3.897 123.905 120.200 -0.320 0.000 2.242 69 E HA 0.620 4.946 4.350 -0.041 0.000 0.275 69 E C -1.295 175.135 176.600 -0.284 0.000 1.002 69 E CA -0.356 55.948 56.400 -0.159 0.000 0.841 69 E CB 1.729 31.370 29.700 -0.099 0.000 1.109 69 E HN 0.497 nan 8.360 nan 0.000 0.394 70 F N 0.417 120.360 119.950 -0.013 0.000 2.579 70 F HA 0.172 4.675 4.527 -0.040 0.000 0.324 70 F C 0.126 175.953 175.800 0.045 0.000 1.058 70 F CA -1.069 56.946 58.000 0.026 0.000 0.944 70 F CB 1.370 40.381 39.000 0.018 0.000 1.245 70 F HN 0.302 nan 8.300 nan 0.000 0.477 71 D N 1.463 122.003 120.400 0.234 0.000 2.339 71 D HA 0.090 4.705 4.640 -0.041 0.000 0.256 71 D C -0.154 176.269 176.300 0.204 0.000 1.214 71 D CA -0.052 54.053 54.000 0.174 0.000 0.877 71 D CB 0.475 41.351 40.800 0.127 0.000 1.111 71 D HN 0.532 nan 8.370 nan 0.000 0.478 72 D N 1.009 121.545 120.400 0.226 0.000 2.593 72 D HA -0.029 4.587 4.640 -0.041 0.000 0.241 72 D C 0.605 177.085 176.300 0.301 0.000 1.257 72 D CA -0.253 53.914 54.000 0.277 0.000 0.828 72 D CB -0.405 40.680 40.800 0.476 0.000 1.049 72 D HN 0.182 nan 8.370 nan 0.000 0.490 73 S N -1.253 114.569 115.700 0.203 0.000 2.575 73 S HA 0.135 4.580 4.470 -0.041 0.000 0.215 73 S C 0.627 175.303 174.600 0.127 0.000 0.966 73 S CA -0.167 58.139 58.200 0.177 0.000 0.911 73 S CB 0.117 63.393 63.200 0.127 0.000 0.780 73 S HN 0.258 nan 8.310 nan 0.000 0.514 74 Q N 0.003 119.863 119.800 0.099 0.000 2.565 74 Q HA 0.347 4.662 4.340 -0.041 0.000 0.294 74 Q C -1.885 174.129 176.000 0.023 0.000 1.005 74 Q CA -0.970 54.867 55.803 0.055 0.000 0.771 74 Q CB 0.991 29.758 28.738 0.049 0.000 1.486 74 Q HN 0.045 nan 8.270 nan 0.000 0.422 75 D N 1.574 121.971 120.400 -0.005 0.000 2.545 75 D HA 0.084 4.699 4.640 -0.041 0.000 0.227 75 D C 0.137 176.441 176.300 0.006 0.000 1.150 75 D CA 0.478 54.462 54.000 -0.027 0.000 1.046 75 D CB 0.403 41.178 40.800 -0.041 0.000 1.098 75 D HN 0.294 nan 8.370 nan 0.000 0.502 76 K N 0.250 120.666 120.400 0.026 0.000 2.244 76 K HA 0.257 4.552 4.320 -0.041 0.000 0.200 76 K C 0.535 177.174 176.600 0.065 0.000 1.052 76 K CA 0.258 56.575 56.287 0.050 0.000 0.980 76 K CB 0.776 33.320 32.500 0.073 0.000 0.838 76 K HN 0.165 nan 8.250 nan 0.000 0.481 77 A N 1.749 124.604 122.820 0.057 0.000 2.375 77 A HA 0.503 4.798 4.320 -0.041 0.000 0.291 77 A C -0.698 176.983 177.584 0.163 0.000 1.160 77 A CA -0.685 51.427 52.037 0.125 0.000 0.747 77 A CB 0.861 19.814 19.000 -0.078 0.000 1.170 77 A HN 0.006 nan 8.150 nan 0.000 0.458 78 V N 0.489 120.514 119.914 0.186 0.000 2.962 78 V HA 0.904 4.999 4.120 -0.041 0.000 0.313 78 V C -1.014 175.099 176.094 0.030 0.000 1.099 78 V CA -1.012 61.354 62.300 0.110 0.000 0.971 78 V CB 1.679 33.502 31.823 0.000 0.000 1.028 78 V HN 0.949 nan 8.190 nan 0.000 0.430 79 L N 3.479 124.664 121.223 -0.063 0.000 2.329 79 L HA 0.894 5.209 4.340 -0.041 0.000 0.279 79 L C -0.255 176.512 176.870 -0.173 0.000 1.014 79 L CA 0.119 54.796 54.840 -0.272 0.000 0.814 79 L CB 1.364 43.016 42.059 -0.678 0.000 1.257 79 L HN 1.135 nan 8.230 nan 0.000 0.424 80 K N 3.055 123.347 120.400 -0.181 0.000 2.428 80 K HA 0.908 5.203 4.320 -0.041 0.000 0.279 80 K C -0.062 176.452 176.600 -0.143 0.000 1.041 80 K CA -0.472 55.745 56.287 -0.116 0.000 0.887 80 K CB 0.742 33.210 32.500 -0.054 0.000 1.535 80 K HN 1.010 nan 8.250 nan 0.000 0.417 81 G N -0.391 108.352 108.800 -0.095 0.000 2.598 81 G HA2 0.129 4.064 3.960 -0.041 0.000 0.244 81 G HA3 0.129 4.064 3.960 -0.041 0.000 0.244 81 G C 0.667 175.498 174.900 -0.115 0.000 1.302 81 G CA 0.631 45.682 45.100 -0.081 0.000 0.903 81 G HN 1.891 nan 8.290 nan 0.000 0.575 82 G N -0.698 108.061 108.800 -0.068 0.000 2.634 82 G HA2 -0.064 3.871 3.960 -0.041 0.000 0.309 82 G HA3 -0.064 3.871 3.960 -0.041 0.000 0.309 82 G C -0.376 174.522 174.900 -0.003 0.000 1.265 82 G CA 1.804 46.879 45.100 -0.040 0.000 0.998 82 G HN 1.552 nan 8.290 nan 0.000 0.551 83 P HA 0.244 nan 4.420 nan 0.000 0.249 83 P C 0.657 177.926 177.300 -0.051 0.000 1.229 83 P CA 0.395 63.489 63.100 -0.010 0.000 0.788 83 P CB -0.004 31.701 31.700 0.008 0.000 1.072 84 L N 0.489 121.650 121.223 -0.104 0.000 2.350 84 L HA 0.347 4.663 4.340 -0.041 0.000 0.275 84 L C 0.334 177.216 176.870 0.019 0.000 1.099 84 L CA -0.476 54.318 54.840 -0.077 0.000 0.808 84 L CB 0.516 42.447 42.059 -0.213 0.000 1.149 84 L HN -0.242 nan 8.230 nan 0.000 0.442 85 D N 2.249 122.702 120.400 0.088 0.000 2.256 85 D HA 0.559 5.174 4.640 -0.041 0.000 0.240 85 D C 0.478 176.828 176.300 0.083 0.000 1.062 85 D CA 0.404 54.440 54.000 0.061 0.000 0.832 85 D CB 1.957 42.778 40.800 0.035 0.000 1.135 85 D HN 0.767 nan 8.370 nan 0.000 0.484 86 G N 1.998 110.811 108.800 0.022 0.000 2.660 86 G HA2 -0.155 3.780 3.960 -0.041 0.000 0.215 86 G HA3 -0.155 3.780 3.960 -0.041 0.000 0.215 86 G C -0.611 174.289 174.900 0.001 0.000 1.345 86 G CA -0.726 44.351 45.100 -0.039 0.000 0.877 86 G HN 0.492 nan 8.290 nan 0.000 0.549 87 T N 0.717 115.202 114.554 -0.115 0.000 2.807 87 T HA 0.627 4.953 4.350 -0.041 0.000 0.279 87 T C -1.195 173.380 174.700 -0.208 0.000 0.993 87 T CA -0.080 61.968 62.100 -0.085 0.000 0.970 87 T CB 1.306 70.098 68.868 -0.128 0.000 0.950 87 T HN 0.518 nan 8.240 nan 0.000 0.441 88 Y N 1.730 121.915 120.300 -0.192 0.000 2.341 88 Y HA 0.486 5.010 4.550 -0.043 0.000 0.338 88 Y C 0.804 176.583 175.900 -0.200 0.000 0.965 88 Y CA -1.100 56.878 58.100 -0.203 0.000 1.108 88 Y CB 1.244 39.623 38.460 -0.134 0.000 1.180 88 Y HN 0.339 nan 8.280 nan 0.000 0.458 89 R N 2.584 122.880 120.500 -0.341 0.000 2.297 89 R HA 0.347 4.663 4.340 -0.041 0.000 0.308 89 R C -0.908 175.322 176.300 -0.116 0.000 1.029 89 R CA -1.127 54.783 56.100 -0.317 0.000 0.929 89 R CB 1.118 31.007 30.300 -0.685 0.000 1.046 89 R HN 0.545 nan 8.270 nan 0.000 0.461 90 L N 4.487 125.696 121.223 -0.024 0.000 2.534 90 L HA 0.032 4.347 4.340 -0.041 0.000 0.271 90 L C 0.632 177.452 176.870 -0.083 0.000 1.178 90 L CA 0.891 55.561 54.840 -0.283 0.000 0.907 90 L CB 0.366 42.108 42.059 -0.528 0.000 1.164 90 L HN 0.781 nan 8.230 nan 0.000 0.482 91 I N 2.620 123.210 120.570 0.034 0.000 3.300 91 I HA 0.163 4.308 4.170 -0.041 0.000 0.279 91 I C -0.264 175.963 176.117 0.184 0.000 1.172 91 I CA 0.037 61.457 61.300 0.201 0.000 1.431 91 I CB 0.319 38.492 38.000 0.288 0.000 1.240 91 I HN 0.880 nan 8.210 nan 0.000 0.453 92 Q N 0.473 120.343 119.800 0.117 0.000 2.578 92 Q HA 0.397 4.712 4.340 -0.041 0.000 0.284 92 Q C -1.206 174.890 176.000 0.160 0.000 0.960 92 Q CA -0.802 55.097 55.803 0.160 0.000 0.809 92 Q CB 1.398 30.165 28.738 0.048 0.000 1.462 92 Q HN 0.175 nan 8.270 nan 0.000 0.392 93 F N -1.090 118.953 119.950 0.154 0.000 2.593 93 F HA 0.930 5.437 4.527 -0.035 0.000 0.320 93 F C -0.649 175.108 175.800 -0.072 0.000 1.060 93 F CA -0.611 57.369 58.000 -0.034 0.000 0.940 93 F CB 1.873 40.815 39.000 -0.097 0.000 1.268 93 F HN 0.868 nan 8.300 nan 0.000 0.475 94 H N -0.738 118.356 119.070 0.039 0.000 2.918 94 H HA 0.612 5.147 4.556 -0.035 0.000 0.303 94 H C -2.265 172.806 175.328 -0.428 0.000 1.380 94 H CA -1.165 54.748 56.048 -0.225 0.000 1.134 94 H CB 1.609 31.258 29.762 -0.187 0.000 1.842 94 H HN 0.659 nan 8.280 nan 0.000 0.533 95 F N -0.187 119.664 119.950 -0.166 0.000 2.611 95 F HA 0.484 4.982 4.527 -0.049 0.000 0.324 95 F C 0.170 175.968 175.800 -0.004 0.000 1.061 95 F CA -0.685 57.316 58.000 0.001 0.000 0.954 95 F CB 1.897 40.976 39.000 0.130 0.000 1.301 95 F HN 0.402 nan 8.300 nan 0.000 0.482 96 H N 0.046 119.418 119.070 0.503 0.000 2.538 96 H HA 0.397 4.932 4.556 -0.036 0.000 0.353 96 H C -1.447 174.196 175.328 0.525 0.000 1.109 96 H CA -0.902 55.343 56.048 0.329 0.000 1.192 96 H CB 2.170 32.083 29.762 0.253 0.000 1.555 96 H HN 0.821 nan 8.280 nan 0.000 0.518 97 W N 1.227 122.762 121.300 0.392 0.000 3.042 97 W HA 0.668 5.292 4.660 -0.060 0.000 0.342 97 W C -0.796 175.924 176.519 0.335 0.000 1.240 97 W CA -1.331 56.212 57.345 0.331 0.000 1.166 97 W CB 0.486 30.179 29.460 0.389 0.000 1.469 97 W HN 0.698 nan 8.180 nan 0.000 0.579 98 G N -0.229 108.845 108.800 0.457 0.000 2.705 98 G HA2 0.424 4.359 3.960 -0.041 0.000 0.299 98 G HA3 0.424 4.359 3.960 -0.041 0.000 0.299 98 G C 0.223 175.346 174.900 0.373 0.000 1.315 98 G CA -0.417 44.905 45.100 0.370 0.000 1.045 98 G HN 0.936 nan 8.290 nan 0.000 0.517 99 S N -1.522 114.355 115.700 0.295 0.000 2.528 99 S HA 0.312 4.757 4.470 -0.041 0.000 0.219 99 S C 0.566 175.273 174.600 0.179 0.000 0.985 99 S CA 0.033 58.372 58.200 0.232 0.000 0.914 99 S CB -0.296 63.020 63.200 0.193 0.000 0.776 99 S HN 0.302 nan 8.310 nan 0.000 0.526 100 L N 0.624 121.947 121.223 0.167 0.000 2.424 100 L HA 0.466 4.781 4.340 -0.041 0.000 0.258 100 L C -0.221 176.703 176.870 0.090 0.000 0.995 100 L CA -0.883 54.023 54.840 0.110 0.000 0.821 100 L CB 1.762 43.876 42.059 0.092 0.000 1.383 100 L HN -0.192 nan 8.230 nan 0.000 0.410 101 D N 1.344 121.778 120.400 0.057 0.000 2.218 101 D HA -0.093 4.522 4.640 -0.041 0.000 0.204 101 D C 1.765 178.072 176.300 0.011 0.000 0.976 101 D CA 1.395 55.418 54.000 0.039 0.000 0.853 101 D CB 0.096 40.908 40.800 0.020 0.000 0.939 101 D HN 0.821 nan 8.370 nan 0.000 0.481 102 G N -0.077 108.722 108.800 -0.002 0.000 2.848 102 G HA2 -0.057 3.878 3.960 -0.041 0.000 0.208 102 G HA3 -0.057 3.878 3.960 -0.041 0.000 0.208 102 G C 0.502 175.352 174.900 -0.084 0.000 1.152 102 G CA 0.121 45.194 45.100 -0.044 0.000 0.789 102 G HN 0.380 nan 8.290 nan 0.000 0.531 103 Q N -3.500 116.255 119.800 -0.076 0.000 2.590 103 Q HA 0.593 4.909 4.340 -0.041 0.000 0.295 103 Q C 0.102 175.948 176.000 -0.256 0.000 0.973 103 Q CA -0.500 55.163 55.803 -0.233 0.000 0.768 103 Q CB 1.472 30.124 28.738 -0.142 0.000 1.479 103 Q HN 0.390 nan 8.270 nan 0.000 0.419 104 G N 0.488 108.864 108.800 -0.706 0.000 3.211 104 G HA2 -0.173 3.762 3.960 -0.041 0.000 0.202 104 G HA3 -0.173 3.762 3.960 -0.041 0.000 0.202 104 G C 0.079 174.797 174.900 -0.304 0.000 1.035 104 G CA 0.075 44.902 45.100 -0.455 0.000 0.846 104 G HN 1.136 nan 8.290 nan 0.000 0.464 105 S N 0.491 116.075 115.700 -0.194 0.000 2.593 105 S HA 0.588 5.033 4.470 -0.041 0.000 0.269 105 S C 0.871 175.469 174.600 -0.004 0.000 1.334 105 S CA 0.642 58.900 58.200 0.098 0.000 1.015 105 S CB 2.013 65.445 63.200 0.386 0.000 0.912 105 S HN 0.375 nan 8.310 nan 0.000 0.541 106 E N 0.884 121.181 120.200 0.161 0.000 2.065 106 E HA 0.028 4.353 4.350 -0.041 0.000 0.191 106 E C -0.081 176.514 176.600 -0.008 0.000 0.960 106 E CA 0.460 56.911 56.400 0.086 0.000 0.824 106 E CB -0.262 29.428 29.700 -0.015 0.000 0.793 106 E HN 0.787 nan 8.360 nan 0.000 0.459 107 H N 0.866 120.043 119.070 0.178 0.000 2.771 107 H HA 0.092 4.623 4.556 -0.042 0.000 0.364 107 H C 0.135 175.623 175.328 0.267 0.000 1.133 107 H CA 0.570 56.737 56.048 0.198 0.000 1.423 107 H CB 0.760 30.669 29.762 0.246 0.000 1.425 107 H HN 0.056 nan 8.280 nan 0.000 0.606 108 T N -1.017 113.654 114.554 0.196 0.000 2.916 108 T HA 0.628 4.953 4.350 -0.041 0.000 0.292 108 T C -0.781 173.886 174.700 -0.054 0.000 1.055 108 T CA -1.041 61.070 62.100 0.019 0.000 1.009 108 T CB 1.309 70.141 68.868 -0.059 0.000 1.118 108 T HN 0.275 nan 8.240 nan 0.000 0.497 109 V N 2.201 122.020 119.914 -0.158 0.000 2.376 109 V HA 0.346 4.441 4.120 -0.041 0.000 0.287 109 V C -0.521 175.479 176.094 -0.157 0.000 1.015 109 V CA -0.708 61.478 62.300 -0.190 0.000 0.834 109 V CB 0.856 32.596 31.823 -0.139 0.000 1.001 109 V HN 1.106 nan 8.190 nan 0.000 0.428 110 D N 4.899 125.210 120.400 -0.149 0.000 2.701 110 D HA -0.187 4.428 4.640 -0.041 0.000 0.235 110 D C 1.078 177.323 176.300 -0.091 0.000 1.155 110 D CA 0.964 54.907 54.000 -0.094 0.000 0.649 110 D CB -0.438 40.328 40.800 -0.056 0.000 1.050 110 D HN 0.821 nan 8.370 nan 0.000 0.425 111 K N -2.717 117.621 120.400 -0.102 0.000 3.547 111 K HA -0.257 4.038 4.320 -0.041 0.000 0.309 111 K C 0.576 177.098 176.600 -0.130 0.000 1.324 111 K CA 1.285 57.514 56.287 -0.095 0.000 0.988 111 K CB -1.322 31.137 32.500 -0.069 0.000 1.261 111 K HN 0.584 nan 8.250 nan 0.000 0.444 112 K N 2.539 122.833 120.400 -0.177 0.000 2.379 112 K HA 0.102 4.397 4.320 -0.041 0.000 0.284 112 K C -0.384 176.020 176.600 -0.325 0.000 1.044 112 K CA 0.177 56.301 56.287 -0.270 0.000 0.974 112 K CB 0.476 32.762 32.500 -0.356 0.000 0.962 112 K HN -0.009 nan 8.250 nan 0.000 0.474 113 K N 3.614 123.823 120.400 -0.317 0.000 2.172 113 K HA 0.168 4.463 4.320 -0.041 0.000 0.276 113 K C -0.784 175.598 176.600 -0.364 0.000 1.013 113 K CA -0.549 55.561 56.287 -0.295 0.000 0.913 113 K CB 0.818 33.139 32.500 -0.299 0.000 1.055 113 K HN 0.391 nan 8.250 nan 0.000 0.461 114 Y N -0.042 120.151 120.300 -0.179 0.000 2.392 114 Y HA 0.172 4.696 4.550 -0.042 0.000 0.323 114 Y C 1.413 177.299 175.900 -0.022 0.000 1.291 114 Y CA -0.145 57.909 58.100 -0.078 0.000 1.345 114 Y CB 1.054 39.517 38.460 0.005 0.000 1.320 114 Y HN 0.733 nan 8.280 nan 0.000 0.518 115 A N 0.760 123.709 122.820 0.215 0.000 2.066 115 A HA 0.387 4.682 4.320 -0.041 0.000 0.218 115 A C 0.759 178.484 177.584 0.236 0.000 1.157 115 A CA 1.536 53.665 52.037 0.154 0.000 0.670 115 A CB -0.523 18.550 19.000 0.122 0.000 0.804 115 A HN 0.753 nan 8.150 nan 0.000 0.453 116 A N -1.695 121.316 122.820 0.318 0.000 2.540 116 A HA 0.659 4.954 4.320 -0.041 0.000 0.291 116 A C -1.087 176.757 177.584 0.433 0.000 1.083 116 A CA -0.168 52.123 52.037 0.423 0.000 0.650 116 A CB 0.643 19.947 19.000 0.507 0.000 1.292 116 A HN 0.228 nan 8.150 nan 0.000 0.435 117 E N -0.051 120.415 120.200 0.443 0.000 2.291 117 E HA 0.499 4.824 4.350 -0.041 0.000 0.276 117 E C -2.013 174.675 176.600 0.147 0.000 0.896 117 E CA -0.636 55.929 56.400 0.274 0.000 0.774 117 E CB 1.714 31.545 29.700 0.218 0.000 1.227 117 E HN 0.840 nan 8.360 nan 0.000 0.413 118 L N 4.558 125.802 121.223 0.035 0.000 2.312 118 L HA 0.433 4.748 4.340 -0.041 0.000 0.281 118 L C -1.445 175.317 176.870 -0.179 0.000 1.070 118 L CA -0.008 54.643 54.840 -0.314 0.000 0.805 118 L CB 0.937 42.803 42.059 -0.322 0.000 1.174 118 L HN 0.627 nan 8.230 nan 0.000 0.434 119 H N 5.415 124.296 119.070 -0.315 0.000 2.587 119 H HA 0.464 4.994 4.556 -0.042 0.000 0.325 119 H C -1.053 174.132 175.328 -0.237 0.000 1.012 119 H CA -0.852 55.076 56.048 -0.200 0.000 1.213 119 H CB 1.363 31.013 29.762 -0.186 0.000 1.431 119 H HN 0.502 nan 8.280 nan 0.000 0.492 120 L N 4.605 125.860 121.223 0.054 0.000 2.255 120 L HA 0.259 4.575 4.340 -0.041 0.000 0.289 120 L C -0.419 176.435 176.870 -0.027 0.000 1.046 120 L CA -0.640 54.219 54.840 0.032 0.000 0.816 120 L CB 1.082 43.210 42.059 0.115 0.000 1.197 120 L HN 0.363 nan 8.230 nan 0.000 0.427 121 V N 2.975 122.833 119.914 -0.093 0.000 2.407 121 V HA 0.367 4.462 4.120 -0.041 0.000 0.278 121 V C -0.455 175.575 176.094 -0.107 0.000 1.037 121 V CA -0.618 61.691 62.300 0.014 0.000 0.900 121 V CB 0.880 32.804 31.823 0.167 0.000 0.983 121 V HN 0.637 nan 8.190 nan 0.000 0.459 122 H N 3.438 122.605 119.070 0.162 0.000 2.690 122 H HA 0.653 5.186 4.556 -0.039 0.000 0.368 122 H C -0.710 174.851 175.328 0.388 0.000 1.150 122 H CA -0.711 55.458 56.048 0.202 0.000 1.174 122 H CB 1.586 31.411 29.762 0.105 0.000 1.684 122 H HN 0.779 nan 8.280 nan 0.000 0.538 123 W N 1.008 122.539 121.300 0.385 0.000 2.761 123 W HA 0.438 5.073 4.660 -0.042 0.000 0.340 123 W C -0.734 175.793 176.519 0.013 0.000 1.072 123 W CA -0.919 56.584 57.345 0.263 0.000 1.215 123 W CB 0.985 30.588 29.460 0.239 0.000 1.420 123 W HN 0.444 nan 8.180 nan 0.000 0.519 124 N N 2.991 121.662 118.700 -0.047 0.000 2.416 124 N HA 0.015 4.730 4.740 -0.041 0.000 0.265 124 N C 0.553 175.929 175.510 -0.224 0.000 1.195 124 N CA 0.512 53.170 53.050 -0.654 0.000 0.943 124 N CB 0.852 38.979 38.487 -0.601 0.000 1.115 124 N HN 0.528 nan 8.380 nan 0.000 0.481 128 Y N 1.740 122.093 120.300 0.088 0.000 2.457 128 Y HA 0.355 4.880 4.550 -0.042 0.000 0.263 128 Y C 1.809 177.766 175.900 0.095 0.000 1.164 128 Y CA 0.486 58.631 58.100 0.074 0.000 1.274 128 Y CB 1.004 39.486 38.460 0.038 0.000 1.097 128 Y HN 0.463 nan 8.280 nan 0.000 0.523 129 G N 0.698 109.695 108.800 0.327 0.000 2.550 129 G HA2 -0.352 3.583 3.960 -0.041 0.000 0.233 129 G HA3 -0.352 3.583 3.960 -0.041 0.000 0.233 129 G C -0.026 174.923 174.900 0.083 0.000 1.170 129 G CA 0.750 45.993 45.100 0.239 0.000 0.693 129 G HN 0.521 nan 8.290 nan 0.000 0.512 130 D N -2.166 118.086 120.400 -0.247 0.000 2.615 130 D HA 0.546 5.161 4.640 -0.041 0.000 0.267 130 D C 0.518 176.274 176.300 -0.907 0.000 1.236 130 D CA -0.228 53.291 54.000 -0.802 0.000 0.839 130 D CB -0.042 40.546 40.800 -0.353 0.000 1.380 130 D HN 0.285 nan 8.370 nan 0.000 0.433 131 F N 0.966 120.160 119.950 -1.260 0.000 2.171 131 F HA 0.092 4.597 4.527 -0.036 0.000 0.300 131 F C 2.091 177.677 175.800 -0.357 0.000 1.090 131 F CA 2.254 59.759 58.000 -0.825 0.000 1.293 131 F CB -0.256 38.346 39.000 -0.664 0.000 1.013 131 F HN 0.517 nan 8.300 nan 0.000 0.486 132 G N 0.539 109.256 108.800 -0.138 0.000 2.442 132 G HA2 -0.237 3.699 3.960 -0.041 0.000 0.219 132 G HA3 -0.237 3.699 3.960 -0.041 0.000 0.219 132 G C 1.737 176.516 174.900 -0.202 0.000 1.141 132 G CA 0.715 45.747 45.100 -0.113 0.000 0.763 132 G HN 0.192 nan 8.290 nan 0.000 0.554 133 K N 0.882 121.160 120.400 -0.203 0.000 2.062 133 K HA 0.158 4.454 4.320 -0.041 0.000 0.205 133 K C 2.897 179.325 176.600 -0.287 0.000 1.051 133 K CA 1.026 57.200 56.287 -0.187 0.000 0.941 133 K CB -0.818 31.625 32.500 -0.095 0.000 0.719 133 K HN 0.244 nan 8.250 nan 0.000 0.440 134 A N 1.722 124.380 122.820 -0.270 0.000 1.908 134 A HA -0.153 4.142 4.320 -0.041 0.000 0.218 134 A C 2.321 179.689 177.584 -0.361 0.000 1.181 134 A CA 2.191 54.083 52.037 -0.241 0.000 0.627 134 A CB -0.948 18.050 19.000 -0.004 0.000 0.818 134 A HN 0.171 nan 8.150 nan 0.000 0.445 135 V N -3.039 116.583 119.914 -0.485 0.000 3.078 135 V HA -0.143 3.953 4.120 -0.041 0.000 0.265 135 V C 1.574 177.517 176.094 -0.253 0.000 1.122 135 V CA 1.837 63.898 62.300 -0.399 0.000 1.141 135 V CB -0.769 30.785 31.823 -0.449 0.000 0.735 135 V HN 0.501 nan 8.190 nan 0.000 0.498 136 Q N 0.295 119.936 119.800 -0.264 0.000 2.403 136 Q HA 0.225 4.541 4.340 -0.041 0.000 0.203 136 Q C 0.120 175.980 176.000 -0.235 0.000 0.932 136 Q CA 0.372 56.051 55.803 -0.207 0.000 0.945 136 Q CB 0.285 28.912 28.738 -0.185 0.000 1.045 136 Q HN 0.735 nan 8.270 nan 0.000 0.511 137 Q N 0.040 119.655 119.800 -0.308 0.000 2.345 137 Q HA 0.281 4.597 4.340 -0.041 0.000 0.268 137 Q C -1.862 174.057 176.000 -0.134 0.000 1.054 137 Q CA -2.140 53.474 55.803 -0.316 0.000 0.835 137 Q CB 1.325 29.614 28.738 -0.749 0.000 1.339 137 Q HN -0.121 nan 8.270 nan 0.000 0.447 138 P HA -0.118 nan 4.420 nan 0.000 0.221 138 P C 0.112 177.442 177.300 0.051 0.000 1.150 138 P CA 1.247 64.351 63.100 0.006 0.000 0.800 138 P CB 0.324 32.038 31.700 0.024 0.000 0.787 139 D N -1.430 119.036 120.400 0.111 0.000 2.772 139 D HA 0.166 4.781 4.640 -0.041 0.000 0.272 139 D C 1.467 177.959 176.300 0.319 0.000 1.314 139 D CA -0.561 53.559 54.000 0.201 0.000 0.835 139 D CB -0.811 40.120 40.800 0.220 0.000 1.080 139 D HN 0.017 nan 8.370 nan 0.000 0.482 140 G N 0.173 109.090 108.800 0.195 0.000 2.408 140 G HA2 0.131 4.066 3.960 -0.041 0.000 0.215 140 G HA3 0.131 4.066 3.960 -0.041 0.000 0.215 140 G C 0.643 175.717 174.900 0.289 0.000 1.156 140 G CA 0.207 45.430 45.100 0.205 0.000 0.793 140 G HN 0.285 nan 8.290 nan 0.000 0.535 141 L N 0.000 121.358 121.223 0.224 0.000 2.333 141 L HA 0.745 5.060 4.340 -0.041 0.000 0.269 141 L C -0.550 176.375 176.870 0.090 0.000 1.010 141 L CA -1.128 53.856 54.840 0.240 0.000 0.818 141 L CB 2.372 44.468 42.059 0.062 0.000 1.306 141 L HN 0.065 nan 8.230 nan 0.000 0.430 142 A N 1.954 124.765 122.820 -0.015 0.000 2.335 142 A HA 0.727 5.022 4.320 -0.041 0.000 0.304 142 A C -1.014 176.422 177.584 -0.247 0.000 1.118 142 A CA -0.443 51.358 52.037 -0.393 0.000 0.757 142 A CB 1.480 19.957 19.000 -0.872 0.000 1.188 142 A HN 0.349 nan 8.150 nan 0.000 0.460 143 V N 3.382 122.988 119.914 -0.513 0.000 2.417 143 V HA 0.367 4.462 4.120 -0.041 0.000 0.291 143 V C -0.477 175.419 176.094 -0.330 0.000 1.024 143 V CA -0.538 61.465 62.300 -0.493 0.000 0.861 143 V CB 1.379 32.520 31.823 -1.137 0.000 0.985 143 V HN 0.807 nan 8.190 nan 0.000 0.436 144 L N 5.256 126.449 121.223 -0.050 0.000 2.260 144 L HA 0.764 5.079 4.340 -0.041 0.000 0.289 144 L C 0.588 177.534 176.870 0.126 0.000 1.057 144 L CA 0.424 55.271 54.840 0.013 0.000 0.811 144 L CB 0.682 42.772 42.059 0.052 0.000 1.184 144 L HN 0.710 nan 8.230 nan 0.000 0.429 145 G N 6.376 115.286 108.800 0.183 0.000 2.343 145 G HA2 0.644 4.579 3.960 -0.041 0.000 0.319 145 G HA3 0.644 4.579 3.960 -0.041 0.000 0.319 145 G C -0.930 173.945 174.900 -0.041 0.000 1.126 145 G CA -0.432 44.813 45.100 0.242 0.000 0.889 145 G HN 0.592 nan 8.290 nan 0.000 0.457 146 I N 1.682 122.199 120.570 -0.088 0.000 2.512 146 I HA 0.285 4.430 4.170 -0.041 0.000 0.287 146 I C -0.829 175.197 176.117 -0.151 0.000 1.069 146 I CA -0.638 60.580 61.300 -0.137 0.000 1.056 146 I CB 2.059 40.047 38.000 -0.021 0.000 1.229 146 I HN 0.255 nan 8.210 nan 0.000 0.429 147 F N 5.884 125.807 119.950 -0.045 0.000 2.418 147 F HA 0.361 4.863 4.527 -0.042 0.000 0.341 147 F C -0.000 175.737 175.800 -0.104 0.000 1.120 147 F CA -0.280 57.607 58.000 -0.188 0.000 1.232 147 F CB 0.555 39.066 39.000 -0.816 0.000 1.175 147 F HN 0.158 nan 8.300 nan 0.000 0.569 148 L N 3.223 124.587 121.223 0.236 0.000 2.341 148 L HA 0.430 4.745 4.340 -0.041 0.000 0.278 148 L C -0.288 176.733 176.870 0.250 0.000 1.005 148 L CA -0.734 54.230 54.840 0.208 0.000 0.818 148 L CB 1.653 43.850 42.059 0.230 0.000 1.259 148 L HN 0.580 nan 8.230 nan 0.000 0.418 149 K N 1.975 122.501 120.400 0.210 0.000 2.221 149 K HA 0.798 5.093 4.320 -0.041 0.000 0.243 149 K C -1.116 175.544 176.600 0.100 0.000 0.968 149 K CA -0.917 55.499 56.287 0.214 0.000 0.846 149 K CB 1.970 34.622 32.500 0.253 0.000 1.141 149 K HN 0.166 nan 8.250 nan 0.000 0.434 150 V N 1.624 121.577 119.914 0.064 0.000 2.461 150 V HA 0.470 4.565 4.120 -0.041 0.000 0.275 150 V C 0.535 176.639 176.094 0.017 0.000 1.047 150 V CA 0.590 62.899 62.300 0.016 0.000 0.955 150 V CB 0.368 32.190 31.823 -0.001 0.000 0.988 150 V HN 1.110 nan 8.190 nan 0.000 0.471 151 G N 3.528 112.332 108.800 0.006 0.000 3.218 151 G HA2 0.225 4.161 3.960 -0.041 0.000 0.143 151 G HA3 0.225 4.161 3.960 -0.041 0.000 0.143 151 G C -0.244 174.656 174.900 -0.001 0.000 1.220 151 G CA -0.119 44.986 45.100 0.008 0.000 1.382 151 G HN 0.547 nan 8.290 nan 0.000 0.682 152 S N 0.820 116.523 115.700 0.004 0.000 2.585 152 S HA 0.576 5.021 4.470 -0.041 0.000 0.273 152 S C 0.708 175.306 174.600 -0.004 0.000 1.339 152 S CA 0.201 58.402 58.200 0.001 0.000 1.028 152 S CB 1.243 64.447 63.200 0.007 0.000 0.906 152 S HN 1.194 nan 8.310 nan 0.000 0.528 153 A N 1.658 124.473 122.820 -0.008 0.000 2.445 153 A HA 0.373 4.669 4.320 -0.041 0.000 0.242 153 A C 0.211 177.799 177.584 0.007 0.000 1.075 153 A CA -0.129 51.901 52.037 -0.011 0.000 0.777 153 A CB 0.002 18.995 19.000 -0.010 0.000 1.013 153 A HN 0.573 nan 8.150 nan 0.000 0.493 154 K N 2.679 123.087 120.400 0.013 0.000 2.292 154 K HA 0.438 4.733 4.320 -0.041 0.000 0.270 154 K C -2.242 174.393 176.600 0.059 0.000 1.062 154 K CA -2.205 54.107 56.287 0.042 0.000 0.916 154 K CB 1.024 33.561 32.500 0.062 0.000 1.166 154 K HN 0.284 nan 8.250 nan 0.000 0.458 155 P HA -0.108 nan 4.420 nan 0.000 0.215 155 P C 0.882 178.242 177.300 0.099 0.000 1.153 155 P CA 1.137 64.273 63.100 0.060 0.000 0.853 155 P CB 0.264 31.988 31.700 0.042 0.000 0.788 156 G N -0.694 108.171 108.800 0.110 0.000 2.598 156 G HA2 -0.170 3.765 3.960 -0.041 0.000 0.215 156 G HA3 -0.170 3.765 3.960 -0.041 0.000 0.215 156 G C 1.276 176.371 174.900 0.325 0.000 1.131 156 G CA 0.140 45.333 45.100 0.155 0.000 0.785 156 G HN 0.243 nan 8.290 nan 0.000 0.539 157 L N -0.219 121.166 121.223 0.270 0.000 2.446 157 L HA 0.289 4.605 4.340 -0.041 0.000 0.219 157 L C 2.448 179.472 176.870 0.258 0.000 1.116 157 L CA 1.037 56.066 54.840 0.315 0.000 0.844 157 L CB 0.057 42.235 42.059 0.199 0.000 0.970 157 L HN 0.182 nan 8.230 nan 0.000 0.457 158 Q N 0.224 120.143 119.800 0.197 0.000 2.170 158 Q HA -0.213 4.103 4.340 -0.041 0.000 0.203 158 Q C 2.052 178.156 176.000 0.174 0.000 0.976 158 Q CA 1.800 57.685 55.803 0.136 0.000 0.858 158 Q CB -0.053 28.739 28.738 0.091 0.000 0.907 158 Q HN 0.479 nan 8.270 nan 0.000 0.433 159 K N -1.126 119.443 120.400 0.282 0.000 2.147 159 K HA -0.083 4.212 4.320 -0.041 0.000 0.205 159 K C 1.903 178.714 176.600 0.352 0.000 1.049 159 K CA 1.266 57.742 56.287 0.316 0.000 0.936 159 K CB -0.004 32.737 32.500 0.402 0.000 0.722 159 K HN 0.055 nan 8.250 nan 0.000 0.446 160 V N 0.653 120.742 119.914 0.292 0.000 2.307 160 V HA -0.216 3.879 4.120 -0.041 0.000 0.245 160 V C 2.187 178.219 176.094 -0.104 0.000 1.045 160 V CA 1.457 63.768 62.300 0.018 0.000 1.024 160 V CB -0.332 31.539 31.823 0.081 0.000 0.651 160 V HN 0.073 nan 8.190 nan 0.000 0.449 161 V N 0.284 120.200 119.914 0.004 0.000 2.392 161 V HA -0.266 3.829 4.120 -0.041 0.000 0.249 161 V C 2.178 178.228 176.094 -0.074 0.000 1.059 161 V CA 2.203 64.478 62.300 -0.042 0.000 1.051 161 V CB -0.650 31.168 31.823 -0.009 0.000 0.658 161 V HN 0.569 nan 8.190 nan 0.000 0.455 162 D N -0.854 119.539 120.400 -0.013 0.000 2.317 162 D HA -0.056 4.559 4.640 -0.041 0.000 0.211 162 D C 1.851 178.134 176.300 -0.029 0.000 0.966 162 D CA 0.756 54.751 54.000 -0.009 0.000 0.876 162 D CB 0.321 41.141 40.800 0.033 0.000 0.927 162 D HN 0.351 nan 8.370 nan 0.000 0.519 163 V N 0.588 120.470 119.914 -0.052 0.000 3.541 163 V HA 0.012 4.108 4.120 -0.041 0.000 0.267 163 V C 2.039 178.012 176.094 -0.202 0.000 1.213 163 V CA 0.332 62.581 62.300 -0.086 0.000 1.149 163 V CB -0.134 31.663 31.823 -0.044 0.000 0.822 163 V HN 0.141 nan 8.190 nan 0.000 0.462 164 L N -0.414 120.646 121.223 -0.273 0.000 2.191 164 L HA -0.140 4.175 4.340 -0.041 0.000 0.212 164 L C 2.152 178.900 176.870 -0.203 0.000 1.103 164 L CA 1.459 56.096 54.840 -0.339 0.000 0.769 164 L CB -0.664 41.157 42.059 -0.397 0.000 0.908 164 L HN 0.322 nan 8.230 nan 0.000 0.438 165 D N -0.289 120.030 120.400 -0.136 0.000 2.263 165 D HA -0.139 4.476 4.640 -0.041 0.000 0.208 165 D C 2.260 178.512 176.300 -0.080 0.000 0.971 165 D CA 1.583 55.530 54.000 -0.089 0.000 0.867 165 D CB 0.089 40.852 40.800 -0.061 0.000 0.929 165 D HN 0.380 nan 8.370 nan 0.000 0.492 166 S N -0.106 115.539 115.700 -0.092 0.000 2.548 166 S HA 0.018 4.463 4.470 -0.041 0.000 0.215 166 S C 1.336 175.886 174.600 -0.084 0.000 0.976 166 S CA -0.347 57.809 58.200 -0.073 0.000 0.908 166 S CB -0.318 62.848 63.200 -0.057 0.000 0.781 166 S HN 0.394 nan 8.310 nan 0.000 0.519 167 I N -1.984 118.516 120.570 -0.117 0.000 3.176 167 I HA 0.509 4.654 4.170 -0.041 0.000 0.339 167 I C 1.021 177.082 176.117 -0.092 0.000 1.505 167 I CA -0.756 60.480 61.300 -0.107 0.000 0.969 167 I CB 0.472 38.386 38.000 -0.143 0.000 1.636 167 I HN -0.048 nan 8.210 nan 0.000 0.523 168 K N 1.769 122.125 120.400 -0.073 0.000 2.103 168 K HA -0.069 4.226 4.320 -0.041 0.000 0.207 168 K C 0.652 177.233 176.600 -0.031 0.000 1.048 168 K CA 1.918 58.171 56.287 -0.055 0.000 0.930 168 K CB 0.091 32.566 32.500 -0.042 0.000 0.716 168 K HN 0.709 nan 8.250 nan 0.000 0.444 169 T N -1.659 112.879 114.554 -0.026 0.000 2.932 169 T HA 0.243 4.568 4.350 -0.041 0.000 0.289 169 T C -0.724 173.968 174.700 -0.014 0.000 1.039 169 T CA -1.117 60.975 62.100 -0.012 0.000 1.024 169 T CB 1.928 70.790 68.868 -0.010 0.000 1.090 169 T HN 0.062 nan 8.240 nan 0.000 0.496 170 K N 0.296 120.690 120.400 -0.010 0.000 2.504 170 K HA 0.265 4.560 4.320 -0.041 0.000 0.278 170 K C 1.411 177.993 176.600 -0.029 0.000 1.025 170 K CA 1.487 57.758 56.287 -0.026 0.000 1.093 170 K CB -0.681 31.792 32.500 -0.044 0.000 0.873 170 K HN 1.139 nan 8.250 nan 0.000 0.483 171 G N 3.306 112.088 108.800 -0.030 0.000 2.234 171 G HA2 -0.244 3.691 3.960 -0.041 0.000 0.235 171 G HA3 -0.244 3.691 3.960 -0.041 0.000 0.235 171 G C -0.302 174.582 174.900 -0.026 0.000 0.997 171 G CA -0.045 45.039 45.100 -0.027 0.000 0.623 171 G HN 0.599 nan 8.290 nan 0.000 0.514 172 K N 1.535 121.918 120.400 -0.028 0.000 2.298 172 K HA 0.504 4.799 4.320 -0.041 0.000 0.280 172 K C 0.385 176.960 176.600 -0.042 0.000 1.032 172 K CA 0.682 56.949 56.287 -0.034 0.000 0.958 172 K CB 1.230 33.706 32.500 -0.039 0.000 0.978 172 K HN 0.561 nan 8.250 nan 0.000 0.472 173 S N 0.389 116.064 115.700 -0.042 0.000 2.632 173 S HA 0.841 5.286 4.470 -0.041 0.000 0.289 173 S C -1.135 173.437 174.600 -0.047 0.000 1.115 173 S CA -1.012 57.157 58.200 -0.051 0.000 0.889 173 S CB 2.207 65.382 63.200 -0.041 0.000 1.116 173 S HN 0.649 nan 8.310 nan 0.000 0.486 174 A N 1.008 123.798 122.820 -0.050 0.000 2.520 174 A HA 0.656 4.951 4.320 -0.041 0.000 0.298 174 A C -1.322 176.273 177.584 0.019 0.000 1.051 174 A CA -0.851 51.174 52.037 -0.020 0.000 0.690 174 A CB 0.884 19.867 19.000 -0.029 0.000 1.281 174 A HN 0.799 nan 8.150 nan 0.000 0.402 175 D N 0.577 120.998 120.400 0.036 0.000 2.533 175 D HA 0.228 4.843 4.640 -0.041 0.000 0.236 175 D C -1.057 175.334 176.300 0.151 0.000 1.137 175 D CA 1.516 55.549 54.000 0.055 0.000 0.867 175 D CB 0.369 41.184 40.800 0.025 0.000 1.170 175 D HN 0.347 nan 8.370 nan 0.000 0.474 176 F N 1.912 121.810 119.950 -0.086 0.000 2.872 176 F HA 0.084 4.594 4.527 -0.029 0.000 0.363 176 F C -0.168 175.587 175.800 -0.074 0.000 1.357 176 F CA -0.538 57.407 58.000 -0.091 0.000 1.174 176 F CB 0.475 39.381 39.000 -0.158 0.000 1.860 176 F HN 0.087 nan 8.300 nan 0.000 0.615 177 T N -1.339 113.106 114.554 -0.181 0.000 2.934 177 T HA 0.369 4.694 4.350 -0.041 0.000 0.283 177 T C 0.395 174.991 174.700 -0.173 0.000 1.005 177 T CA -0.323 61.693 62.100 -0.139 0.000 1.041 177 T CB 1.325 70.150 68.868 -0.070 0.000 1.042 177 T HN 0.467 nan 8.240 nan 0.000 0.505 178 N N -1.421 117.231 118.700 -0.080 0.000 2.741 178 N HA -0.183 4.532 4.740 -0.041 0.000 0.250 178 N C -0.942 174.544 175.510 -0.040 0.000 1.115 178 N CA 0.494 53.516 53.050 -0.046 0.000 0.724 178 N CB -1.844 36.610 38.487 -0.055 0.000 1.090 178 N HN 0.653 nan 8.380 nan 0.000 0.558 179 F N 1.557 121.402 119.950 -0.174 0.000 2.410 179 F HA 0.326 4.834 4.527 -0.033 0.000 0.348 179 F C 0.313 176.198 175.800 0.142 0.000 1.106 179 F CA -0.883 57.071 58.000 -0.076 0.000 1.163 179 F CB 0.754 39.697 39.000 -0.094 0.000 1.129 179 F HN -0.035 nan 8.300 nan 0.000 0.516 180 D N 8.492 128.448 120.400 -0.740 0.000 2.412 180 D HA 0.267 4.882 4.640 -0.041 0.000 0.224 180 D C -1.826 174.167 176.300 -0.512 0.000 1.093 180 D CA -2.369 51.387 54.000 -0.407 0.000 0.850 180 D CB 1.656 42.300 40.800 -0.261 0.000 1.046 180 D HN 0.284 nan 8.370 nan 0.000 0.507 181 P HA -0.036 nan 4.420 nan 0.000 0.230 181 P C 1.100 178.452 177.300 0.086 0.000 1.158 181 P CA 0.347 63.496 63.100 0.081 0.000 0.769 181 P CB 0.432 32.117 31.700 -0.026 0.000 0.807 182 R N -0.151 120.409 120.500 0.100 0.000 2.193 182 R HA -0.023 4.293 4.340 -0.041 0.000 0.229 182 R C 2.403 178.724 176.300 0.036 0.000 1.110 182 R CA 1.307 57.475 56.100 0.114 0.000 0.988 182 R CB -1.012 29.334 30.300 0.077 0.000 0.871 182 R HN 0.234 nan 8.270 nan 0.000 0.458 183 G N 0.175 108.962 108.800 -0.022 0.000 2.776 183 G HA2 -0.095 3.840 3.960 -0.041 0.000 0.209 183 G HA3 -0.095 3.840 3.960 -0.041 0.000 0.209 183 G C 1.115 176.054 174.900 0.064 0.000 1.145 183 G CA 0.128 45.227 45.100 -0.002 0.000 0.791 183 G HN 0.182 nan 8.290 nan 0.000 0.530 184 L N -0.083 121.187 121.223 0.078 0.000 2.640 184 L HA 0.388 4.703 4.340 -0.041 0.000 0.230 184 L C 0.491 177.401 176.870 0.066 0.000 1.123 184 L CA -0.217 54.681 54.840 0.096 0.000 0.900 184 L CB 0.145 42.239 42.059 0.058 0.000 1.146 184 L HN 0.050 nan 8.230 nan 0.000 0.484 185 L N 1.670 122.924 121.223 0.052 0.000 2.350 185 L HA 0.342 4.657 4.340 -0.041 0.000 0.275 185 L C -1.826 175.055 176.870 0.019 0.000 1.099 185 L CA -1.817 53.041 54.840 0.030 0.000 0.808 185 L CB 0.532 42.599 42.059 0.013 0.000 1.149 185 L HN -0.148 nan 8.230 nan 0.000 0.442 186 P HA 0.036 nan 4.420 nan 0.000 0.275 186 P C 0.156 177.445 177.300 -0.018 0.000 1.266 186 P CA -0.427 62.673 63.100 -0.001 0.000 0.793 186 P CB 0.872 32.568 31.700 -0.007 0.000 1.074 187 E N -0.032 120.154 120.200 -0.023 0.000 2.047 187 E HA -0.086 4.239 4.350 -0.041 0.000 0.191 187 E C 0.511 177.082 176.600 -0.048 0.000 0.987 187 E CA 0.648 57.029 56.400 -0.032 0.000 0.799 187 E CB -0.076 29.606 29.700 -0.030 0.000 0.752 187 E HN 0.358 nan 8.360 nan 0.000 0.449 188 S N -0.436 115.225 115.700 -0.065 0.000 2.554 188 S HA 0.273 4.718 4.470 -0.041 0.000 0.278 188 S C 0.459 175.010 174.600 -0.082 0.000 1.242 188 S CA -0.679 57.467 58.200 -0.089 0.000 1.051 188 S CB 1.046 64.161 63.200 -0.141 0.000 0.986 188 S HN 0.330 nan 8.310 nan 0.000 0.502 189 L N 2.748 123.932 121.223 -0.065 0.000 2.741 189 L HA 0.297 4.612 4.340 -0.041 0.000 0.237 189 L C -0.194 176.697 176.870 0.034 0.000 1.178 189 L CA -0.305 54.523 54.840 -0.020 0.000 0.973 189 L CB -0.104 41.948 42.059 -0.012 0.000 1.255 189 L HN 0.532 nan 8.230 nan 0.000 0.498 190 D N 1.418 121.748 120.400 -0.115 0.000 2.488 190 D HA 0.152 4.767 4.640 -0.041 0.000 0.238 190 D C -0.419 175.781 176.300 -0.168 0.000 1.138 190 D CA 0.827 54.684 54.000 -0.238 0.000 0.873 190 D CB 0.555 40.950 40.800 -0.675 0.000 1.183 190 D HN 0.140 nan 8.370 nan 0.000 0.458 191 Y N -1.119 119.128 120.300 -0.087 0.000 2.625 191 Y HA 0.611 5.137 4.550 -0.041 0.000 0.338 191 Y C -1.296 174.593 175.900 -0.019 0.000 1.123 191 Y CA -1.492 56.563 58.100 -0.075 0.000 1.046 191 Y CB 0.982 39.441 38.460 -0.002 0.000 1.299 191 Y HN 0.230 nan 8.280 nan 0.000 0.464 192 W N 0.960 122.522 121.300 0.438 0.000 2.578 192 W HA 0.628 5.262 4.660 -0.042 0.000 0.346 192 W C -0.657 176.118 176.519 0.426 0.000 1.075 192 W CA -0.716 56.828 57.345 0.332 0.000 1.233 192 W CB 2.273 31.892 29.460 0.264 0.000 1.358 192 W HN 0.705 nan 8.180 nan 0.000 0.574 193 T N 2.409 117.323 114.554 0.600 0.000 2.933 193 T HA 0.633 4.958 4.350 -0.041 0.000 0.305 193 T C -1.666 173.296 174.700 0.437 0.000 1.092 193 T CA -0.238 62.130 62.100 0.448 0.000 1.008 193 T CB 1.265 70.342 68.868 0.347 0.000 1.102 193 T HN 0.325 nan 8.240 nan 0.000 0.469 194 Y N 2.041 122.477 120.300 0.227 0.000 2.656 194 Y HA 0.788 5.312 4.550 -0.042 0.000 0.334 194 Y C -3.284 172.744 175.900 0.213 0.000 1.179 194 Y CA -2.576 55.635 58.100 0.186 0.000 1.050 194 Y CB 0.679 39.234 38.460 0.159 0.000 1.308 194 Y HN 0.383 nan 8.280 nan 0.000 0.456 195 P HA 0.548 nan 4.420 nan 0.000 0.292 195 P C -0.498 176.888 177.300 0.143 0.000 1.287 195 P CA 0.293 63.425 63.100 0.054 0.000 0.800 195 P CB 1.995 33.763 31.700 0.114 0.000 0.945 196 G N 1.528 110.407 108.800 0.131 0.000 2.896 196 G HA2 0.635 4.571 3.960 -0.041 0.000 0.247 196 G HA3 0.635 4.571 3.960 -0.041 0.000 0.247 196 G C -1.024 174.055 174.900 0.298 0.000 1.187 196 G CA -0.362 44.932 45.100 0.325 0.000 0.837 196 G HN 0.647 nan 8.290 nan 0.000 0.559 197 S N -1.326 114.623 115.700 0.415 0.000 2.697 197 S HA 0.714 5.159 4.470 -0.041 0.000 0.289 197 S C -0.422 174.405 174.600 0.379 0.000 1.149 197 S CA -0.760 57.608 58.200 0.281 0.000 0.850 197 S CB 1.117 64.427 63.200 0.184 0.000 1.151 197 S HN 0.659 nan 8.310 nan 0.000 0.491 198 L N 1.687 123.029 121.223 0.198 0.000 2.514 198 L HA 0.191 4.506 4.340 -0.041 0.000 0.280 198 L C 1.775 178.764 176.870 0.198 0.000 1.223 198 L CA 0.176 55.132 54.840 0.193 0.000 0.864 198 L CB 0.344 42.431 42.059 0.048 0.000 1.118 198 L HN 1.091 nan 8.230 nan 0.000 0.494 199 T N -3.181 111.535 114.554 0.270 0.000 3.107 199 T HA 0.063 4.388 4.350 -0.041 0.000 0.249 199 T C 0.587 175.373 174.700 0.144 0.000 1.096 199 T CA 0.122 62.353 62.100 0.218 0.000 1.012 199 T CB -0.271 68.736 68.868 0.233 0.000 0.977 199 T HN 0.730 nan 8.240 nan 0.000 0.527 200 T N -0.747 113.749 114.554 -0.097 0.000 2.924 200 T HA 0.638 4.963 4.350 -0.041 0.000 0.291 200 T C -3.336 170.756 174.700 -1.014 0.000 1.045 200 T CA -2.559 59.136 62.100 -0.675 0.000 1.015 200 T CB 1.635 70.188 68.868 -0.524 0.000 1.103 200 T HN -0.222 nan 8.240 nan 0.000 0.496 201 P HA 0.124 nan 4.420 nan 0.000 0.265 201 P C -1.766 174.862 177.300 -1.121 0.000 1.187 201 P CA -0.954 61.011 63.100 -1.892 0.000 0.766 201 P CB 0.012 29.864 31.700 -3.080 0.000 0.820 202 P HA 0.104 nan 4.420 nan 0.000 0.255 202 P C 0.217 177.273 177.300 -0.407 0.000 1.301 202 P CA 0.166 62.869 63.100 -0.661 0.000 0.817 202 P CB -0.103 31.491 31.700 -0.176 0.000 1.259 203 L N -2.798 118.191 121.223 -0.391 0.000 4.001 203 L HA -0.215 4.100 4.340 -0.041 0.000 0.413 203 L C 0.286 177.126 176.870 -0.051 0.000 1.185 203 L CA 0.086 54.821 54.840 -0.174 0.000 0.963 203 L CB -2.259 39.719 42.059 -0.135 0.000 1.976 203 L HN 0.095 nan 8.230 nan 0.000 0.939 204 L N 0.698 121.886 121.223 -0.057 0.000 2.485 204 L HA 0.020 4.335 4.340 -0.041 0.000 0.275 204 L C 1.248 178.124 176.870 0.009 0.000 1.207 204 L CA 0.415 55.240 54.840 -0.024 0.000 0.855 204 L CB 0.204 42.232 42.059 -0.052 0.000 1.114 204 L HN 0.143 nan 8.230 nan 0.000 0.485 205 E N 2.359 122.570 120.200 0.019 0.000 2.122 205 E HA 0.082 4.407 4.350 -0.041 0.000 0.288 205 E C 0.149 176.762 176.600 0.021 0.000 1.260 205 E CA -0.236 56.191 56.400 0.045 0.000 1.344 205 E CB 0.089 29.822 29.700 0.056 0.000 1.337 205 E HN 0.721 nan 8.360 nan 0.000 0.484 206 C N -1.329 117.973 119.300 0.003 0.000 3.512 206 C HA 0.410 4.845 4.460 -0.041 0.000 0.276 206 C C 0.356 175.328 174.990 -0.030 0.000 1.592 206 C CA -0.642 58.359 59.018 -0.028 0.000 1.803 206 C CB -0.926 26.765 27.740 -0.082 0.000 2.996 206 C HN 0.136 nan 8.230 nan 0.000 0.590 207 V N 1.987 121.874 119.914 -0.044 0.000 2.459 207 V HA 0.454 4.550 4.120 -0.041 0.000 0.295 207 V C 0.102 176.072 176.094 -0.207 0.000 1.029 207 V CA 0.316 62.503 62.300 -0.188 0.000 0.874 207 V CB 1.772 33.370 31.823 -0.375 0.000 0.985 207 V HN 0.424 nan 8.190 nan 0.000 0.438 208 T N 4.720 119.115 114.554 -0.265 0.000 2.747 208 T HA 0.263 4.588 4.350 -0.041 0.000 0.301 208 T C -0.457 174.005 174.700 -0.397 0.000 0.952 208 T CA -0.002 61.943 62.100 -0.259 0.000 0.983 208 T CB -0.028 68.699 68.868 -0.235 0.000 0.930 208 T HN 0.556 nan 8.240 nan 0.000 0.494 209 W N 3.847 124.913 121.300 -0.390 0.000 2.287 209 W HA 0.506 5.139 4.660 -0.045 0.000 0.313 209 W C 0.065 176.442 176.519 -0.236 0.000 1.267 209 W CA -0.710 56.411 57.345 -0.373 0.000 1.201 209 W CB 0.440 29.523 29.460 -0.628 0.000 1.196 209 W HN 0.460 nan 8.180 nan 0.000 0.536 210 I N 4.893 125.487 120.570 0.040 0.000 2.420 210 I HA 0.205 4.351 4.170 -0.041 0.000 0.282 210 I C -0.790 175.399 176.117 0.120 0.000 1.019 210 I CA -0.874 60.427 61.300 0.002 0.000 1.130 210 I CB 0.836 38.661 38.000 -0.290 0.000 1.262 210 I HN -0.084 nan 8.210 nan 0.000 0.454 211 V N 6.972 127.038 119.914 0.253 0.000 2.347 211 V HA 0.357 4.453 4.120 -0.041 0.000 0.280 211 V C 0.397 176.664 176.094 0.288 0.000 1.021 211 V CA -0.628 61.794 62.300 0.203 0.000 0.847 211 V CB 1.626 33.535 31.823 0.144 0.000 0.990 211 V HN 0.503 nan 8.190 nan 0.000 0.444 212 L N 4.449 125.743 121.223 0.118 0.000 2.453 212 L HA 0.203 4.519 4.340 -0.041 0.000 0.272 212 L C 1.738 178.673 176.870 0.110 0.000 1.182 212 L CA 0.069 54.953 54.840 0.073 0.000 0.858 212 L CB 0.449 42.513 42.059 0.008 0.000 1.120 212 L HN 0.737 nan 8.230 nan 0.000 0.474 213 K N 2.679 122.979 120.400 -0.167 0.000 2.097 213 K HA -0.095 4.200 4.320 -0.041 0.000 0.205 213 K C 0.685 177.288 176.600 0.005 0.000 1.050 213 K CA 0.992 57.116 56.287 -0.272 0.000 0.938 213 K CB 0.235 32.200 32.500 -0.892 0.000 0.718 213 K HN 0.630 nan 8.250 nan 0.000 0.442 214 E N 2.067 122.229 120.200 -0.063 0.000 2.130 214 E HA 0.180 4.506 4.350 -0.041 0.000 0.284 214 E C -2.424 174.197 176.600 0.034 0.000 1.018 214 E CA -2.875 53.514 56.400 -0.018 0.000 0.817 214 E CB 1.082 30.741 29.700 -0.068 0.000 1.078 214 E HN 0.106 nan 8.360 nan 0.000 0.396 215 P HA 0.111 nan 4.420 nan 0.000 0.274 215 P C -0.347 176.980 177.300 0.045 0.000 1.237 215 P CA -0.148 62.967 63.100 0.025 0.000 0.793 215 P CB 0.464 32.142 31.700 -0.036 0.000 0.977 216 I N -2.345 118.262 120.570 0.061 0.000 2.577 216 I HA 0.520 4.665 4.170 -0.041 0.000 0.300 216 I C -0.275 175.887 176.117 0.075 0.000 0.990 216 I CA -0.475 60.865 61.300 0.066 0.000 1.283 216 I CB 1.382 39.430 38.000 0.080 0.000 1.411 216 I HN 0.039 nan 8.210 nan 0.000 0.515 217 S N 3.780 119.515 115.700 0.059 0.000 2.489 217 S HA 0.635 5.080 4.470 -0.041 0.000 0.291 217 S C -0.188 174.429 174.600 0.029 0.000 1.151 217 S CA -0.673 57.557 58.200 0.050 0.000 1.082 217 S CB 1.629 64.853 63.200 0.040 0.000 1.019 217 S HN 0.639 nan 8.310 nan 0.000 0.492 218 V N 0.950 120.867 119.914 0.004 0.000 3.074 218 V HA 0.903 4.998 4.120 -0.041 0.000 0.314 218 V C 0.053 176.109 176.094 -0.063 0.000 1.117 218 V CA -1.067 61.206 62.300 -0.046 0.000 1.014 218 V CB 1.644 33.396 31.823 -0.118 0.000 1.057 218 V HN 0.840 nan 8.190 nan 0.000 0.438 219 S N 0.915 116.564 115.700 -0.085 0.000 2.652 219 S HA 0.331 4.776 4.470 -0.041 0.000 0.270 219 S C 1.301 175.839 174.600 -0.104 0.000 1.243 219 S CA 0.409 58.565 58.200 -0.074 0.000 0.999 219 S CB 1.213 64.378 63.200 -0.059 0.000 0.973 219 S HN 1.290 nan 8.310 nan 0.000 0.544 220 S N 0.884 116.540 115.700 -0.073 0.000 2.372 220 S HA -0.196 4.249 4.470 -0.041 0.000 0.227 220 S C 1.651 176.192 174.600 -0.099 0.000 1.044 220 S CA 2.110 60.266 58.200 -0.073 0.000 1.050 220 S CB -0.878 62.297 63.200 -0.042 0.000 0.901 220 S HN 0.832 nan 8.310 nan 0.000 0.447 221 E N 0.891 121.039 120.200 -0.088 0.000 2.110 221 E HA -0.125 4.200 4.350 -0.041 0.000 0.193 221 E C 2.370 178.884 176.600 -0.143 0.000 0.988 221 E CA 1.223 57.568 56.400 -0.091 0.000 0.804 221 E CB -0.214 29.448 29.700 -0.064 0.000 0.745 221 E HN 0.613 nan 8.360 nan 0.000 0.458 222 Q N -0.032 119.656 119.800 -0.186 0.000 2.020 222 Q HA -0.140 4.175 4.340 -0.041 0.000 0.202 222 Q C 2.274 177.946 176.000 -0.546 0.000 0.982 222 Q CA 1.776 57.399 55.803 -0.300 0.000 0.838 222 Q CB -0.105 28.463 28.738 -0.282 0.000 0.899 222 Q HN 0.219 nan 8.270 nan 0.000 0.423 223 V N 0.981 120.571 119.914 -0.541 0.000 2.515 223 V HA -0.220 3.875 4.120 -0.041 0.000 0.250 223 V C 2.202 178.085 176.094 -0.351 0.000 1.058 223 V CA 1.258 63.161 62.300 -0.661 0.000 1.064 223 V CB -0.615 30.991 31.823 -0.363 0.000 0.675 223 V HN 0.317 nan 8.190 nan 0.000 0.461 224 L N -0.282 120.822 121.223 -0.198 0.000 2.079 224 L HA -0.210 4.105 4.340 -0.041 0.000 0.210 224 L C 2.649 179.474 176.870 -0.075 0.000 1.081 224 L CA 1.728 56.515 54.840 -0.089 0.000 0.752 224 L CB -0.538 41.484 42.059 -0.061 0.000 0.896 224 L HN 0.307 nan 8.230 nan 0.000 0.433 225 K N -0.923 119.408 120.400 -0.115 0.000 2.148 225 K HA -0.123 4.172 4.320 -0.041 0.000 0.204 225 K C 2.070 178.662 176.600 -0.013 0.000 1.050 225 K CA 0.966 57.214 56.287 -0.066 0.000 0.942 225 K CB -0.130 32.324 32.500 -0.076 0.000 0.724 225 K HN 0.082 nan 8.250 nan 0.000 0.446 226 F N 1.698 121.410 119.950 -0.397 0.000 2.126 226 F HA -0.152 4.358 4.527 -0.028 0.000 0.299 226 F C 1.994 177.616 175.800 -0.296 0.000 1.096 226 F CA 1.283 58.883 58.000 -0.667 0.000 1.255 226 F CB -0.629 37.536 39.000 -1.392 0.000 0.997 226 F HN -0.033 nan 8.300 nan 0.000 0.479 227 R N 0.080 120.639 120.500 0.099 0.000 2.339 227 R HA -0.053 4.262 4.340 -0.041 0.000 0.199 227 R C 1.602 177.988 176.300 0.143 0.000 1.018 227 R CA 0.444 56.700 56.100 0.260 0.000 1.036 227 R CB -0.219 30.210 30.300 0.214 0.000 0.899 227 R HN 0.286 nan 8.270 nan 0.000 0.473 228 K N 0.363 120.804 120.400 0.069 0.000 2.393 228 K HA 0.127 4.422 4.320 -0.041 0.000 0.193 228 K C 0.451 177.062 176.600 0.018 0.000 1.026 228 K CA 0.035 56.340 56.287 0.031 0.000 1.064 228 K CB 0.276 32.775 32.500 -0.001 0.000 0.833 228 K HN 0.073 nan 8.250 nan 0.000 0.521 229 L N 1.308 122.553 121.223 0.038 0.000 2.476 229 L HA 0.004 4.319 4.340 -0.041 0.000 0.264 229 L C 0.133 176.992 176.870 -0.018 0.000 1.224 229 L CA 0.210 55.062 54.840 0.020 0.000 0.821 229 L CB 0.262 42.378 42.059 0.095 0.000 1.101 229 L HN 0.151 nan 8.230 nan 0.000 0.488 230 N N -0.380 118.299 118.700 -0.036 0.000 2.269 230 N HA 0.250 4.966 4.740 -0.041 0.000 0.304 230 N C -0.031 175.456 175.510 -0.039 0.000 1.072 230 N CA -0.717 52.307 53.050 -0.044 0.000 0.802 230 N CB 1.653 40.144 38.487 0.006 0.000 1.348 230 N HN 0.358 nan 8.380 nan 0.000 0.484 231 F N 0.701 120.666 119.950 0.025 0.000 2.206 231 F HA -0.049 4.430 4.527 -0.080 0.000 0.298 231 F C 1.634 177.394 175.800 -0.066 0.000 1.090 231 F CA 0.437 58.421 58.000 -0.027 0.000 1.323 231 F CB -0.238 38.755 39.000 -0.013 0.000 1.028 231 F HN 0.501 nan 8.300 nan 0.000 0.492 232 N N 0.586 119.382 118.700 0.160 0.000 2.445 232 N HA 0.209 4.924 4.740 -0.041 0.000 0.264 232 N C 0.460 175.986 175.510 0.025 0.000 1.227 232 N CA 0.178 53.268 53.050 0.067 0.000 0.963 232 N CB 0.820 39.345 38.487 0.063 0.000 1.188 232 N HN 0.087 nan 8.380 nan 0.000 0.491 233 G N -0.652 108.149 108.800 0.003 0.000 2.562 233 G HA2 0.096 4.031 3.960 -0.041 0.000 0.275 233 G HA3 0.096 4.031 3.960 -0.041 0.000 0.275 233 G C -0.339 174.560 174.900 -0.001 0.000 1.196 233 G CA -0.547 44.549 45.100 -0.006 0.000 0.908 233 G HN 0.759 nan 8.290 nan 0.000 0.524 234 E N -0.565 119.631 120.200 -0.006 0.000 2.452 234 E HA 0.309 4.634 4.350 -0.041 0.000 0.261 234 E C 1.356 177.955 176.600 -0.003 0.000 0.987 234 E CA 0.900 57.297 56.400 -0.005 0.000 0.926 234 E CB 0.061 29.756 29.700 -0.009 0.000 0.934 234 E HN 1.057 nan 8.360 nan 0.000 0.452 235 G N 3.393 112.193 108.800 -0.000 0.000 2.162 235 G HA2 -0.296 3.639 3.960 -0.041 0.000 0.260 235 G HA3 -0.296 3.639 3.960 -0.041 0.000 0.260 235 G C -0.054 174.847 174.900 0.002 0.000 0.976 235 G CA 0.562 45.662 45.100 0.000 0.000 0.655 235 G HN 0.591 nan 8.290 nan 0.000 0.533 236 E N 0.373 120.576 120.200 0.005 0.000 2.232 236 E HA 0.511 4.836 4.350 -0.041 0.000 0.264 236 E C -2.444 174.165 176.600 0.016 0.000 0.973 236 E CA -2.227 54.178 56.400 0.008 0.000 0.849 236 E CB 1.218 30.922 29.700 0.007 0.000 1.198 236 E HN 0.080 nan 8.360 nan 0.000 0.407 237 P HA -0.054 nan 4.420 nan 0.000 0.265 237 P C -0.888 176.436 177.300 0.040 0.000 1.193 237 P CA 0.223 63.339 63.100 0.027 0.000 0.765 237 P CB 0.375 32.091 31.700 0.026 0.000 0.823 238 E N 2.937 123.162 120.200 0.041 0.000 2.257 238 E HA 0.064 4.390 4.350 -0.041 0.000 0.278 238 E C -0.672 175.973 176.600 0.075 0.000 1.049 238 E CA -0.303 56.127 56.400 0.051 0.000 0.876 238 E CB 0.307 30.030 29.700 0.039 0.000 1.035 238 E HN 0.388 nan 8.360 nan 0.000 0.419 239 E N 5.219 125.483 120.200 0.107 0.000 2.216 239 E HA 0.275 4.601 4.350 -0.041 0.000 0.260 239 E C -0.523 176.160 176.600 0.139 0.000 0.880 239 E CA -0.631 55.867 56.400 0.164 0.000 0.765 239 E CB 1.372 31.221 29.700 0.249 0.000 1.174 239 E HN 0.448 nan 8.360 nan 0.000 0.417 240 L N 3.006 124.282 121.223 0.087 0.000 2.490 240 L HA 0.113 4.428 4.340 -0.041 0.000 0.274 240 L C 0.610 177.338 176.870 -0.236 0.000 1.201 240 L CA 0.082 54.917 54.840 -0.008 0.000 0.869 240 L CB 0.285 42.373 42.059 0.049 0.000 1.123 240 L HN 0.611 nan 8.230 nan 0.000 0.484 241 M N 6.216 125.529 119.600 -0.478 0.000 2.618 241 M HA 0.327 4.782 4.480 -0.041 0.000 0.322 241 M C -0.734 175.330 176.300 -0.394 0.000 1.471 241 M CA -0.282 54.346 55.300 -1.121 0.000 1.450 241 M CB -0.133 32.053 32.600 -0.690 0.000 1.444 241 M HN 0.470 nan 8.290 nan 0.000 0.471 242 V N 0.941 120.667 119.914 -0.314 0.000 3.159 242 V HA 0.567 4.662 4.120 -0.041 0.000 0.308 242 V C -0.389 175.688 176.094 -0.028 0.000 1.190 242 V CA -0.925 61.328 62.300 -0.078 0.000 1.037 242 V CB 1.944 33.863 31.823 0.160 0.000 1.060 242 V HN 0.740 nan 8.190 nan 0.000 0.437 243 D N 2.142 122.563 120.400 0.034 0.000 2.689 243 D HA -0.154 4.461 4.640 -0.041 0.000 0.237 243 D C 0.227 176.369 176.300 -0.264 0.000 1.148 243 D CA 1.349 55.427 54.000 0.131 0.000 0.656 243 D CB -0.917 39.955 40.800 0.120 0.000 1.050 243 D HN 1.061 nan 8.370 nan 0.000 0.426 244 N N 0.403 118.855 118.700 -0.413 0.000 3.052 244 N HA 0.056 4.771 4.740 -0.041 0.000 0.302 244 N C -0.106 175.070 175.510 -0.556 0.000 1.332 244 N CA -0.545 51.851 53.050 -1.090 0.000 1.129 244 N CB -0.444 37.598 38.487 -0.742 0.000 1.436 244 N HN 0.433 nan 8.380 nan 0.000 0.536 245 W N -0.475 120.668 121.300 -0.261 0.000 2.736 245 W HA 0.534 5.168 4.660 -0.043 0.000 0.335 245 W C -0.511 176.149 176.519 0.235 0.000 1.059 245 W CA -1.098 56.293 57.345 0.077 0.000 1.226 245 W CB 0.731 30.227 29.460 0.060 0.000 1.416 245 W HN -0.124 nan 8.180 nan 0.000 0.505 246 R N 4.094 124.831 120.500 0.395 0.000 2.349 246 R HA 0.393 4.708 4.340 -0.041 0.000 0.299 246 R C -2.110 174.333 176.300 0.237 0.000 1.027 246 R CA -1.427 54.778 56.100 0.174 0.000 0.958 246 R CB 1.302 31.714 30.300 0.187 0.000 1.047 246 R HN 0.165 nan 8.270 nan 0.000 0.468 247 P HA 0.081 nan 4.420 nan 0.000 0.274 247 P C -1.016 176.327 177.300 0.070 0.000 1.256 247 P CA -0.367 62.872 63.100 0.232 0.000 0.795 247 P CB 0.582 32.351 31.700 0.115 0.000 1.038 248 A N 1.872 124.721 122.820 0.049 0.000 2.540 248 A HA 0.106 4.401 4.320 -0.041 0.000 0.239 248 A C 0.455 178.011 177.584 -0.046 0.000 1.061 248 A CA 0.279 52.294 52.037 -0.036 0.000 0.758 248 A CB -0.519 18.456 19.000 -0.042 0.000 0.991 248 A HN 0.425 nan 8.150 nan 0.000 0.502 249 Q N 1.053 120.813 119.800 -0.066 0.000 2.241 249 Q HA 0.484 4.799 4.340 -0.041 0.000 0.262 249 Q C -2.512 173.455 176.000 -0.054 0.000 1.014 249 Q CA -2.130 53.643 55.803 -0.050 0.000 0.885 249 Q CB 0.311 29.032 28.738 -0.029 0.000 1.311 249 Q HN 0.483 nan 8.270 nan 0.000 0.461 250 P HA -0.015 nan 4.420 nan 0.000 0.265 250 P C 0.494 177.771 177.300 -0.038 0.000 1.193 250 P CA -0.122 62.954 63.100 -0.040 0.000 0.765 250 P CB 0.489 32.172 31.700 -0.028 0.000 0.823 251 L N 3.764 124.954 121.223 -0.054 0.000 2.156 251 L HA -0.070 4.246 4.340 -0.041 0.000 0.208 251 L C 1.129 177.990 176.870 -0.016 0.000 1.095 251 L CA 1.522 56.325 54.840 -0.061 0.000 0.770 251 L CB -0.902 41.105 42.059 -0.087 0.000 0.914 251 L HN 0.425 nan 8.230 nan 0.000 0.439 252 K N -0.770 119.623 120.400 -0.012 0.000 1.867 252 K HA -0.387 3.909 4.320 -0.041 0.000 0.140 252 K C 0.582 177.189 176.600 0.012 0.000 1.408 252 K CA 1.822 58.111 56.287 0.004 0.000 0.461 252 K CB -1.271 31.238 32.500 0.015 0.000 0.594 252 K HN 0.422 nan 8.250 nan 0.000 0.888 253 N N 2.177 120.892 118.700 0.025 0.000 3.303 253 N HA 0.055 4.770 4.740 -0.041 0.000 0.304 253 N C -1.080 174.458 175.510 0.046 0.000 1.302 253 N CA 0.089 53.157 53.050 0.030 0.000 1.213 253 N CB 0.077 38.582 38.487 0.030 0.000 1.481 253 N HN 0.169 nan 8.380 nan 0.000 0.546 254 R N 0.791 121.318 120.500 0.045 0.000 2.725 254 R HA 0.304 4.620 4.340 -0.041 0.000 0.277 254 R C -1.064 175.266 176.300 0.050 0.000 0.987 254 R CA -0.680 55.462 56.100 0.071 0.000 0.901 254 R CB 2.151 32.519 30.300 0.113 0.000 1.207 254 R HN 0.327 nan 8.270 nan 0.000 0.463 255 Q N 1.965 121.809 119.800 0.074 0.000 2.331 255 Q HA 0.440 4.755 4.340 -0.041 0.000 0.267 255 Q C -0.589 175.472 176.000 0.102 0.000 1.006 255 Q CA -0.586 55.253 55.803 0.061 0.000 0.818 255 Q CB 2.466 31.237 28.738 0.055 0.000 1.276 255 Q HN 0.415 nan 8.270 nan 0.000 0.450 256 I N 2.729 123.343 120.570 0.073 0.000 2.441 256 I HA 0.186 4.332 4.170 -0.041 0.000 0.287 256 I C 0.100 176.313 176.117 0.161 0.000 1.049 256 I CA -0.091 61.291 61.300 0.136 0.000 1.381 256 I CB 0.554 38.571 38.000 0.028 0.000 1.409 256 I HN 0.323 nan 8.210 nan 0.000 0.523 257 K N 4.862 125.392 120.400 0.216 0.000 2.156 257 K HA 0.777 5.072 4.320 -0.041 0.000 0.254 257 K C -0.673 176.039 176.600 0.186 0.000 0.950 257 K CA -0.694 55.685 56.287 0.153 0.000 0.849 257 K CB 2.122 34.684 32.500 0.104 0.000 1.100 257 K HN 0.688 nan 8.250 nan 0.000 0.434 258 A N 0.612 123.452 122.820 0.033 0.000 2.340 258 A HA 0.303 4.598 4.320 -0.041 0.000 0.331 258 A C 0.562 177.987 177.584 -0.266 0.000 1.140 258 A CA -0.623 51.289 52.037 -0.208 0.000 0.801 258 A CB 1.097 19.780 19.000 -0.528 0.000 1.234 258 A HN 0.762 nan 8.150 nan 0.000 0.469 259 S N 0.417 115.858 115.700 -0.431 0.000 2.593 259 S HA 0.363 4.809 4.470 -0.041 0.000 0.217 259 S C 0.099 174.739 174.600 0.066 0.000 0.966 259 S CA 0.273 58.255 58.200 -0.363 0.000 0.914 259 S CB -0.790 61.788 63.200 -1.038 0.000 0.776 259 S HN 1.243 nan 8.310 nan 0.000 0.523 260 F N 0.161 120.066 119.950 -0.076 0.000 2.643 260 F HA 0.849 5.351 4.527 -0.042 0.000 0.314 260 F C -0.814 174.812 175.800 -0.291 0.000 1.096 260 F CA -1.461 56.429 58.000 -0.184 0.000 0.953 260 F CB 1.073 39.922 39.000 -0.252 0.000 1.345 260 F HN -0.045 nan 8.300 nan 0.000 0.468 261 K N 0.000 120.191 120.400 -0.348 0.000 2.780 261 K HA 0.000 4.295 4.320 -0.041 0.000 0.191 261 K CA 0.000 56.106 56.287 -0.302 0.000 0.838 261 K CB 0.000 32.217 32.500 -0.472 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543