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 1tbt_1_X DATA FIRST_RESID 3 DATA SEQUENCE HHWGYGKHNG PEHWHKDFPI AKGERQSPVD IDTHTAKYDP SLKPLSVSYD DATA SEQUENCE QATSLRILNN GHAFNVEFDD SQDKAVLKGG PLDGTYRLIQ FHFHWGSLDG DATA SEQUENCE QGSEHTVDKK KYAAELHLVH WNTXKYGDFG KAVQQPDGLA VLGIFLKVGS DATA SEQUENCE AKPGLQKVVD VLDSIKTKGK SADFTNFDPR GLLPESLDYW TYPGSLTTPP DATA SEQUENCE LLECVTWIVL KEPISVSSEQ VLKFRKLNFN GEGEPEELMV DNWRPAQPLK DATA SEQUENCE NRQIKASFK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.295 175.328 -0.056 0.000 0.993 3 H CA 0.000 56.009 56.048 -0.066 0.000 1.023 3 H CB 0.000 29.725 29.762 -0.061 0.000 1.292 4 H N 0.510 119.510 119.070 -0.117 0.000 2.639 4 H HA 0.017 4.552 4.556 -0.035 0.000 0.373 4 H C 0.651 175.878 175.328 -0.167 0.000 1.372 4 H CA 0.529 56.521 56.048 -0.094 0.000 1.448 4 H CB 0.681 30.353 29.762 -0.150 0.000 1.544 4 H HN 0.501 nan 8.280 nan 0.000 0.615 5 W N 0.742 122.084 121.300 0.070 0.000 2.202 5 W HA 0.474 5.129 4.660 -0.009 0.000 0.332 5 W C -0.385 176.093 176.519 -0.069 0.000 1.263 5 W CA -0.312 56.993 57.345 -0.068 0.000 1.223 5 W CB -0.004 29.258 29.460 -0.331 0.000 1.128 5 W HN 0.613 nan 8.180 nan 0.000 0.573 6 G N 1.711 110.610 108.800 0.165 0.000 2.791 6 G HA2 0.346 4.277 3.960 -0.049 0.000 0.158 6 G HA3 0.346 4.277 3.960 -0.049 0.000 0.158 6 G C -1.583 173.290 174.900 -0.045 0.000 1.193 6 G CA -0.601 44.444 45.100 -0.091 0.000 1.032 6 G HN 0.461 nan 8.290 nan 0.000 0.557 7 Y N 0.860 121.138 120.300 -0.037 0.000 2.717 7 Y HA 0.459 4.972 4.550 -0.062 0.000 0.250 7 Y C 1.455 177.287 175.900 -0.114 0.000 1.149 7 Y CA -0.213 57.868 58.100 -0.031 0.000 1.211 7 Y CB 1.114 39.551 38.460 -0.038 0.000 1.289 7 Y HN 0.643 nan 8.280 nan 0.000 0.552 8 G N 0.162 108.952 108.800 -0.017 0.000 2.563 8 G HA2 0.103 4.034 3.960 -0.049 0.000 0.283 8 G HA3 0.103 4.034 3.960 -0.049 0.000 0.283 8 G C 0.859 175.746 174.900 -0.020 0.000 1.309 8 G CA -0.413 44.681 45.100 -0.011 0.000 1.022 8 G HN 0.162 nan 8.290 nan 0.000 0.501 9 K N -1.236 119.143 120.400 -0.034 0.000 2.074 9 K HA -0.147 4.144 4.320 -0.049 0.000 0.209 9 K C 1.679 178.131 176.600 -0.246 0.000 1.048 9 K CA 1.442 57.636 56.287 -0.155 0.000 0.926 9 K CB -0.104 32.247 32.500 -0.248 0.000 0.713 9 K HN 0.594 nan 8.250 nan 0.000 0.444 10 H N -1.414 117.625 119.070 -0.051 0.000 2.622 10 H HA 0.062 4.587 4.556 -0.051 0.000 0.269 10 H C 0.506 175.546 175.328 -0.479 0.000 0.977 10 H CA 0.616 56.551 56.048 -0.189 0.000 1.179 10 H CB 0.563 30.324 29.762 -0.002 0.000 1.458 10 H HN 0.389 nan 8.280 nan 0.000 0.531 11 N N 0.041 118.608 118.700 -0.223 0.000 2.184 11 N HA 0.071 4.781 4.740 -0.049 0.000 0.234 11 N C 0.748 176.330 175.510 0.120 0.000 1.282 11 N CA -0.047 52.891 53.050 -0.187 0.000 0.877 11 N CB 0.075 38.375 38.487 -0.312 0.000 1.184 11 N HN 0.029 nan 8.380 nan 0.000 0.510 12 G N 1.096 109.945 108.800 0.082 0.000 2.535 12 G HA2 0.359 4.289 3.960 -0.049 0.000 0.282 12 G HA3 0.359 4.289 3.960 -0.049 0.000 0.282 12 G C -1.614 173.031 174.900 -0.424 0.000 1.350 12 G CA -1.272 43.812 45.100 -0.027 0.000 1.039 12 G HN -0.088 nan 8.290 nan 0.000 0.509 13 P HA -0.098 nan 4.420 nan 0.000 0.218 13 P C 1.704 178.533 177.300 -0.785 0.000 1.148 13 P CA 1.366 63.437 63.100 -1.715 0.000 0.822 13 P CB 0.187 31.186 31.700 -1.167 0.000 0.784 14 E N -1.392 118.579 120.200 -0.383 0.000 2.347 14 E HA -0.194 4.127 4.350 -0.049 0.000 0.196 14 E C 1.361 177.888 176.600 -0.122 0.000 1.008 14 E CA 1.216 57.493 56.400 -0.206 0.000 0.852 14 E CB -1.217 28.362 29.700 -0.201 0.000 0.783 14 E HN 0.488 nan 8.360 nan 0.000 0.505 15 H N -1.086 117.954 119.070 -0.050 0.000 2.562 15 H HA 0.031 4.558 4.556 -0.047 0.000 0.267 15 H C 1.130 176.510 175.328 0.086 0.000 0.959 15 H CA 0.387 56.451 56.048 0.027 0.000 1.204 15 H CB 0.015 29.846 29.762 0.115 0.000 1.430 15 H HN 0.210 nan 8.280 nan 0.000 0.545 16 W N 1.909 123.281 121.300 0.121 0.000 2.364 16 W HA -0.156 4.476 4.660 -0.047 0.000 0.281 16 W C 2.418 179.008 176.519 0.118 0.000 1.219 16 W CA 1.406 58.827 57.345 0.126 0.000 1.220 16 W CB -1.159 28.330 29.460 0.049 0.000 1.127 16 W HN 0.584 nan 8.180 nan 0.000 0.556 17 H N -0.867 118.385 119.070 0.304 0.000 2.456 17 H HA -0.026 4.501 4.556 -0.048 0.000 0.296 17 H C 1.841 177.243 175.328 0.123 0.000 1.079 17 H CA 1.812 57.972 56.048 0.187 0.000 1.322 17 H CB -0.732 29.092 29.762 0.103 0.000 1.388 17 H HN 0.015 nan 8.280 nan 0.000 0.538 18 K N 0.220 120.338 120.400 -0.469 0.000 2.057 18 K HA -0.126 4.164 4.320 -0.049 0.000 0.207 18 K C 1.295 177.812 176.600 -0.138 0.000 1.049 18 K CA 1.607 57.750 56.287 -0.240 0.000 0.931 18 K CB 0.065 32.430 32.500 -0.225 0.000 0.714 18 K HN 0.454 nan 8.250 nan 0.000 0.440 19 D N -0.800 119.499 120.400 -0.170 0.000 2.305 19 D HA 0.011 4.621 4.640 -0.049 0.000 0.206 19 D C -0.280 175.503 176.300 -0.863 0.000 0.974 19 D CA 0.786 54.493 54.000 -0.488 0.000 0.871 19 D CB 0.422 40.859 40.800 -0.606 0.000 0.947 19 D HN 0.058 nan 8.370 nan 0.000 0.516 20 F N 0.117 120.073 119.950 0.009 0.000 2.769 20 F HA 0.264 4.760 4.527 -0.051 0.000 0.358 20 F C -1.883 173.950 175.800 0.055 0.000 1.285 20 F CA -1.867 56.132 58.000 -0.003 0.000 1.199 20 F CB 1.800 40.754 39.000 -0.076 0.000 1.558 20 F HN -0.252 nan 8.300 nan 0.000 0.583 21 P HA -0.165 nan 4.420 nan 0.000 0.221 21 P C 1.982 179.366 177.300 0.139 0.000 1.145 21 P CA 1.209 64.392 63.100 0.139 0.000 0.795 21 P CB 0.546 32.293 31.700 0.077 0.000 0.775 22 I N -0.759 119.895 120.570 0.138 0.000 2.850 22 I HA -0.204 3.937 4.170 -0.049 0.000 0.266 22 I C 1.966 178.157 176.117 0.123 0.000 1.257 22 I CA 0.601 61.967 61.300 0.111 0.000 1.465 22 I CB -0.300 37.754 38.000 0.091 0.000 1.091 22 I HN -0.125 nan 8.210 nan 0.000 0.467 23 A N 0.480 123.406 122.820 0.177 0.000 1.997 23 A HA -0.254 4.037 4.320 -0.049 0.000 0.221 23 A C 2.006 179.661 177.584 0.118 0.000 1.172 23 A CA 1.700 53.848 52.037 0.185 0.000 0.645 23 A CB -0.409 18.760 19.000 0.283 0.000 0.813 23 A HN 0.503 nan 8.150 nan 0.000 0.454 24 K N -0.173 120.281 120.400 0.092 0.000 2.570 24 K HA 0.244 4.535 4.320 -0.049 0.000 0.210 24 K C 0.835 177.458 176.600 0.038 0.000 1.048 24 K CA 0.114 56.423 56.287 0.037 0.000 1.167 24 K CB 0.443 32.942 32.500 -0.002 0.000 0.892 24 K HN 0.408 nan 8.250 nan 0.000 0.480 25 G N 0.776 109.609 108.800 0.056 0.000 2.535 25 G HA2 0.004 3.934 3.960 -0.049 0.000 0.282 25 G HA3 0.004 3.934 3.960 -0.049 0.000 0.282 25 G C 0.534 175.463 174.900 0.049 0.000 1.350 25 G CA -0.344 44.787 45.100 0.052 0.000 1.039 25 G HN 0.064 nan 8.290 nan 0.000 0.509 26 E N -0.625 119.605 120.200 0.051 0.000 2.385 26 E HA -0.013 4.308 4.350 -0.049 0.000 0.194 26 E C 1.372 178.016 176.600 0.074 0.000 1.013 26 E CA 0.345 56.776 56.400 0.052 0.000 0.866 26 E CB 0.295 30.024 29.700 0.047 0.000 0.832 26 E HN 0.643 nan 8.360 nan 0.000 0.500 27 R N 0.509 121.064 120.500 0.092 0.000 2.718 27 R HA 0.257 4.567 4.340 -0.049 0.000 0.307 27 R C -0.159 176.240 176.300 0.165 0.000 1.244 27 R CA -0.414 55.768 56.100 0.136 0.000 1.348 27 R CB 0.323 30.706 30.300 0.138 0.000 1.304 27 R HN -0.240 nan 8.270 nan 0.000 0.663 28 Q N 0.891 120.773 119.800 0.137 0.000 2.299 28 Q HA 0.371 4.682 4.340 -0.049 0.000 0.246 28 Q C -0.432 175.661 176.000 0.155 0.000 0.935 28 Q CA -0.060 55.824 55.803 0.135 0.000 0.887 28 Q CB 2.034 30.827 28.738 0.092 0.000 1.223 28 Q HN 0.343 nan 8.270 nan 0.000 0.439 29 S N 2.125 117.913 115.700 0.147 0.000 2.638 29 S HA 0.661 5.101 4.470 -0.049 0.000 0.302 29 S C -2.328 172.248 174.600 -0.040 0.000 1.096 29 S CA -1.141 57.089 58.200 0.051 0.000 0.953 29 S CB 2.029 65.266 63.200 0.061 0.000 1.107 29 S HN 0.453 nan 8.310 nan 0.000 0.503 30 P HA 0.471 nan 4.420 nan 0.000 0.293 30 P C -0.923 176.216 177.300 -0.267 0.000 1.304 30 P CA -0.407 62.388 63.100 -0.509 0.000 0.767 30 P CB 0.541 31.740 31.700 -0.835 0.000 1.247 31 V N -4.292 115.464 119.914 -0.263 0.000 3.102 31 V HA 0.553 4.644 4.120 -0.049 0.000 0.312 31 V C -0.768 175.250 176.094 -0.126 0.000 1.135 31 V CA -1.100 61.079 62.300 -0.202 0.000 1.022 31 V CB 1.454 33.054 31.823 -0.373 0.000 1.056 31 V HN 0.403 nan 8.190 nan 0.000 0.436 32 D N 0.979 121.301 120.400 -0.130 0.000 2.312 32 D HA 0.418 5.029 4.640 -0.049 0.000 0.252 32 D C -0.350 175.841 176.300 -0.182 0.000 1.150 32 D CA -0.064 53.866 54.000 -0.116 0.000 0.870 32 D CB 0.797 41.538 40.800 -0.098 0.000 1.153 32 D HN 0.640 nan 8.370 nan 0.000 0.457 33 I N 3.646 124.083 120.570 -0.222 0.000 2.291 33 I HA 0.110 4.251 4.170 -0.049 0.000 0.290 33 I C 0.123 176.040 176.117 -0.333 0.000 1.050 33 I CA -0.529 60.544 61.300 -0.378 0.000 1.245 33 I CB 0.942 38.564 38.000 -0.629 0.000 1.405 33 I HN 0.365 nan 8.210 nan 0.000 0.478 34 D N 5.573 125.829 120.400 -0.239 0.000 2.365 34 D HA 0.027 4.637 4.640 -0.049 0.000 0.237 34 D C 1.377 177.585 176.300 -0.154 0.000 1.190 34 D CA -0.142 53.775 54.000 -0.138 0.000 0.867 34 D CB 1.321 42.081 40.800 -0.066 0.000 1.050 34 D HN 0.650 nan 8.370 nan 0.000 0.491 35 T N 1.138 115.587 114.554 -0.176 0.000 2.962 35 T HA -0.139 4.182 4.350 -0.049 0.000 0.270 35 T C 1.296 175.856 174.700 -0.233 0.000 1.088 35 T CA 1.092 63.081 62.100 -0.185 0.000 1.127 35 T CB -0.294 68.476 68.868 -0.164 0.000 0.883 35 T HN 0.474 nan 8.240 nan 0.000 0.493 36 H N -0.334 118.746 119.070 0.017 0.000 2.562 36 H HA 0.285 4.812 4.556 -0.049 0.000 0.267 36 H C 2.102 177.434 175.328 0.007 0.000 0.959 36 H CA 1.020 57.079 56.048 0.017 0.000 1.204 36 H CB 0.395 30.162 29.762 0.007 0.000 1.430 36 H HN 0.291 nan 8.280 nan 0.000 0.545 37 T N -0.244 114.354 114.554 0.073 0.000 3.014 37 T HA 0.321 4.642 4.350 -0.049 0.000 0.250 37 T C 0.877 175.586 174.700 0.016 0.000 1.060 37 T CA 0.221 62.344 62.100 0.038 0.000 1.040 37 T CB -0.054 68.827 68.868 0.021 0.000 0.971 37 T HN 0.349 nan 8.240 nan 0.000 0.497 38 A N 1.843 124.665 122.820 0.003 0.000 2.477 38 A HA 0.454 4.745 4.320 -0.049 0.000 0.246 38 A C 0.154 177.767 177.584 0.048 0.000 1.078 38 A CA -0.045 52.013 52.037 0.034 0.000 0.770 38 A CB 0.098 19.146 19.000 0.080 0.000 1.011 38 A HN 0.303 nan 8.150 nan 0.000 0.494 39 K N 2.350 122.782 120.400 0.053 0.000 2.253 39 K HA 0.314 4.604 4.320 -0.049 0.000 0.277 39 K C -0.744 175.881 176.600 0.041 0.000 1.053 39 K CA -0.443 55.871 56.287 0.045 0.000 0.892 39 K CB 0.265 32.783 32.500 0.030 0.000 1.102 39 K HN 0.590 nan 8.250 nan 0.000 0.469 40 Y N 3.667 123.905 120.300 -0.104 0.000 2.721 40 Y HA 0.045 4.565 4.550 -0.049 0.000 0.329 40 Y C -0.524 175.324 175.900 -0.086 0.000 1.211 40 Y CA 0.421 58.433 58.100 -0.146 0.000 1.512 40 Y CB 0.459 38.827 38.460 -0.153 0.000 1.249 40 Y HN 0.648 nan 8.280 nan 0.000 0.549 41 D N 8.856 128.870 120.400 -0.643 0.000 2.454 41 D HA 0.292 4.903 4.640 -0.049 0.000 0.247 41 D C -2.350 173.511 176.300 -0.732 0.000 1.129 41 D CA -2.327 51.368 54.000 -0.509 0.000 0.877 41 D CB 1.744 42.412 40.800 -0.220 0.000 1.082 41 D HN 0.320 nan 8.370 nan 0.000 0.537 42 P HA -0.032 nan 4.420 nan 0.000 0.237 42 P C 1.163 178.318 177.300 -0.241 0.000 1.178 42 P CA 0.411 63.166 63.100 -0.575 0.000 0.766 42 P CB 0.136 31.641 31.700 -0.325 0.000 0.876 43 S N -1.108 114.471 115.700 -0.200 0.000 2.555 43 S HA -0.000 4.440 4.470 -0.049 0.000 0.230 43 S C 0.722 175.280 174.600 -0.070 0.000 0.978 43 S CA -0.001 58.137 58.200 -0.103 0.000 0.934 43 S CB -1.124 62.029 63.200 -0.078 0.000 0.766 43 S HN 0.058 nan 8.310 nan 0.000 0.533 44 L N 2.307 123.474 121.223 -0.093 0.000 2.290 44 L HA 0.355 4.666 4.340 -0.049 0.000 0.284 44 L C 0.322 177.206 176.870 0.023 0.000 1.078 44 L CA -0.585 54.248 54.840 -0.011 0.000 0.815 44 L CB 0.978 43.031 42.059 -0.010 0.000 1.162 44 L HN 0.133 nan 8.230 nan 0.000 0.435 45 K N 4.058 124.492 120.400 0.055 0.000 2.180 45 K HA 0.272 4.562 4.320 -0.049 0.000 0.251 45 K C -2.272 174.401 176.600 0.121 0.000 1.014 45 K CA -1.437 54.885 56.287 0.057 0.000 0.913 45 K CB 0.038 32.556 32.500 0.029 0.000 1.008 45 K HN 0.293 nan 8.250 nan 0.000 0.490 46 P HA 0.032 nan 4.420 nan 0.000 0.271 46 P C -0.532 176.798 177.300 0.049 0.000 1.218 46 P CA -0.126 63.040 63.100 0.109 0.000 0.780 46 P CB 0.430 32.156 31.700 0.044 0.000 0.901 47 L N 1.225 122.462 121.223 0.023 0.000 2.461 47 L HA 0.159 4.469 4.340 -0.049 0.000 0.272 47 L C 0.930 177.729 176.870 -0.118 0.000 1.197 47 L CA 0.498 55.257 54.840 -0.135 0.000 0.836 47 L CB 0.313 42.237 42.059 -0.225 0.000 1.105 47 L HN 0.393 nan 8.230 nan 0.000 0.477 48 S N 2.247 117.857 115.700 -0.150 0.000 2.640 48 S HA 0.492 4.933 4.470 -0.049 0.000 0.320 48 S C -0.741 173.738 174.600 -0.201 0.000 1.097 48 S CA -0.696 57.420 58.200 -0.140 0.000 1.092 48 S CB 0.874 64.016 63.200 -0.097 0.000 0.988 48 S HN 0.271 nan 8.310 nan 0.000 0.470 49 V N 5.129 124.886 119.914 -0.261 0.000 2.328 49 V HA 0.451 4.541 4.120 -0.049 0.000 0.278 49 V C -0.091 175.800 176.094 -0.338 0.000 1.021 49 V CA -0.629 61.407 62.300 -0.441 0.000 0.838 49 V CB 1.217 32.663 31.823 -0.628 0.000 0.999 49 V HN 0.873 nan 8.190 nan 0.000 0.447 50 S N 5.176 120.752 115.700 -0.208 0.000 2.505 50 S HA 0.455 4.895 4.470 -0.049 0.000 0.280 50 S C -0.227 174.462 174.600 0.149 0.000 1.197 50 S CA -0.421 57.754 58.200 -0.042 0.000 1.138 50 S CB 0.151 63.349 63.200 -0.003 0.000 1.010 50 S HN 0.651 nan 8.310 nan 0.000 0.480 51 Y N 1.847 122.130 120.300 -0.029 0.000 2.531 51 Y HA 0.108 4.630 4.550 -0.047 0.000 0.249 51 Y C 1.780 177.672 175.900 -0.014 0.000 1.168 51 Y CA -1.534 56.547 58.100 -0.032 0.000 1.226 51 Y CB -0.308 38.127 38.460 -0.042 0.000 1.177 51 Y HN 0.590 nan 8.280 nan 0.000 0.527 52 D N -0.455 120.022 120.400 0.129 0.000 2.182 52 D HA -0.198 4.413 4.640 -0.049 0.000 0.201 52 D C 0.776 177.113 176.300 0.061 0.000 0.986 52 D CA 1.144 55.186 54.000 0.070 0.000 0.847 52 D CB 0.007 40.830 40.800 0.038 0.000 0.942 52 D HN 0.297 nan 8.370 nan 0.000 0.467 53 Q N 0.286 120.127 119.800 0.068 0.000 2.188 53 Q HA 0.374 4.684 4.340 -0.049 0.000 0.212 53 Q C 0.124 176.169 176.000 0.075 0.000 0.846 53 Q CA -0.251 55.587 55.803 0.058 0.000 0.989 53 Q CB 1.148 29.913 28.738 0.045 0.000 1.114 53 Q HN 0.286 nan 8.270 nan 0.000 0.488 54 A N 1.062 123.935 122.820 0.089 0.000 2.498 54 A HA 0.265 4.556 4.320 -0.049 0.000 0.239 54 A C 0.114 177.823 177.584 0.208 0.000 1.068 54 A CA 0.456 52.571 52.037 0.129 0.000 0.766 54 A CB 0.308 19.337 19.000 0.048 0.000 1.003 54 A HN 0.069 nan 8.150 nan 0.000 0.497 55 T N 2.616 117.331 114.554 0.269 0.000 2.893 55 T HA 0.426 4.747 4.350 -0.049 0.000 0.324 55 T C 0.320 175.082 174.700 0.105 0.000 1.082 55 T CA -0.074 62.126 62.100 0.167 0.000 0.983 55 T CB 0.315 69.242 68.868 0.099 0.000 1.005 55 T HN 0.909 nan 8.240 nan 0.000 0.475 56 S N 3.359 118.990 115.700 -0.116 0.000 2.580 56 S HA 0.468 4.909 4.470 -0.049 0.000 0.274 56 S C 0.880 175.327 174.600 -0.256 0.000 1.329 56 S CA -0.784 57.070 58.200 -0.578 0.000 1.036 56 S CB 0.855 63.727 63.200 -0.546 0.000 0.919 56 S HN 0.591 nan 8.310 nan 0.000 0.515 57 L N 0.592 121.671 121.223 -0.239 0.000 2.600 57 L HA 0.483 4.794 4.340 -0.049 0.000 0.213 57 L C 1.163 178.004 176.870 -0.049 0.000 1.045 57 L CA 0.064 54.842 54.840 -0.104 0.000 0.863 57 L CB 0.209 42.221 42.059 -0.078 0.000 1.189 57 L HN 0.698 nan 8.230 nan 0.000 0.484 58 R N -0.100 120.367 120.500 -0.056 0.000 2.629 58 R HA 0.520 4.831 4.340 -0.049 0.000 0.266 58 R C -1.979 174.275 176.300 -0.076 0.000 1.051 58 R CA -0.507 55.580 56.100 -0.021 0.000 0.895 58 R CB 2.762 33.033 30.300 -0.048 0.000 1.246 58 R HN -0.024 nan 8.270 nan 0.000 0.459 59 I N 5.369 125.870 120.570 -0.115 0.000 2.569 59 I HA 0.576 4.717 4.170 -0.049 0.000 0.296 59 I C -1.497 174.534 176.117 -0.144 0.000 1.028 59 I CA -0.995 60.163 61.300 -0.236 0.000 1.082 59 I CB 1.561 39.229 38.000 -0.554 0.000 1.264 59 I HN 0.670 nan 8.210 nan 0.000 0.429 60 L N 5.004 126.176 121.223 -0.084 0.000 2.465 60 L HA 0.645 4.955 4.340 -0.049 0.000 0.257 60 L C -1.738 175.144 176.870 0.020 0.000 0.988 60 L CA -0.819 53.995 54.840 -0.043 0.000 0.827 60 L CB 1.939 43.975 42.059 -0.037 0.000 1.397 60 L HN 0.526 nan 8.230 nan 0.000 0.410 61 N N 1.695 120.402 118.700 0.011 0.000 2.437 61 N HA 0.285 4.996 4.740 -0.049 0.000 0.259 61 N C -0.486 175.037 175.510 0.021 0.000 0.983 61 N CA -0.440 52.640 53.050 0.050 0.000 0.937 61 N CB 1.143 39.641 38.487 0.018 0.000 1.122 61 N HN 0.883 nan 8.380 nan 0.000 0.499 62 N N 2.774 121.498 118.700 0.039 0.000 2.203 62 N HA 0.192 4.903 4.740 -0.049 0.000 0.207 62 N C 0.994 176.473 175.510 -0.052 0.000 1.130 62 N CA 0.221 53.285 53.050 0.022 0.000 0.861 62 N CB 0.185 38.714 38.487 0.071 0.000 1.005 62 N HN 0.669 nan 8.380 nan 0.000 0.507 63 G N 0.021 108.767 108.800 -0.089 0.000 2.199 63 G HA2 -0.311 3.619 3.960 -0.049 0.000 0.254 63 G HA3 -0.311 3.619 3.960 -0.049 0.000 0.254 63 G C 0.615 175.288 174.900 -0.377 0.000 0.982 63 G CA 0.630 45.575 45.100 -0.259 0.000 0.632 63 G HN 0.585 nan 8.290 nan 0.000 0.529 64 H N -0.540 118.590 119.070 0.099 0.000 3.205 64 H HA 0.633 5.183 4.556 -0.010 0.000 0.252 64 H C 1.173 176.601 175.328 0.168 0.000 1.015 64 H CA 1.083 57.268 56.048 0.228 0.000 1.192 64 H CB 1.054 30.898 29.762 0.138 0.000 1.474 64 H HN 1.113 nan 8.280 nan 0.000 0.484 65 A N 1.059 123.986 122.820 0.178 0.000 2.467 65 A HA 0.475 4.765 4.320 -0.049 0.000 0.301 65 A C -1.845 175.850 177.584 0.186 0.000 1.126 65 A CA -0.829 51.262 52.037 0.090 0.000 0.632 65 A CB 0.399 19.354 19.000 -0.074 0.000 1.331 65 A HN 0.125 nan 8.150 nan 0.000 0.482 66 F N 0.181 120.224 119.950 0.154 0.000 2.469 66 F HA 0.825 5.310 4.527 -0.070 0.000 0.332 66 F C -0.490 175.327 175.800 0.028 0.000 1.103 66 F CA -1.133 56.883 58.000 0.026 0.000 0.979 66 F CB 1.169 40.125 39.000 -0.074 0.000 1.137 66 F HN 0.292 nan 8.300 nan 0.000 0.463 67 N N 2.236 120.979 118.700 0.071 0.000 2.400 67 N HA 0.470 5.180 4.740 -0.049 0.000 0.288 67 N C -1.179 174.242 175.510 -0.148 0.000 1.024 67 N CA -0.668 52.358 53.050 -0.041 0.000 0.894 67 N CB 2.275 40.742 38.487 -0.033 0.000 1.173 67 N HN 0.537 nan 8.380 nan 0.000 0.487 68 V N 2.105 121.780 119.914 -0.399 0.000 2.406 68 V HA 0.263 4.354 4.120 -0.049 0.000 0.272 68 V C 0.308 176.191 176.094 -0.352 0.000 1.043 68 V CA -0.470 61.511 62.300 -0.533 0.000 0.915 68 V CB 0.686 31.903 31.823 -1.009 0.000 0.988 68 V HN 0.543 nan 8.190 nan 0.000 0.466 69 E N 3.821 123.855 120.200 -0.276 0.000 2.191 69 E HA 0.633 4.954 4.350 -0.049 0.000 0.274 69 E C -1.433 174.989 176.600 -0.297 0.000 0.948 69 E CA -0.464 55.858 56.400 -0.129 0.000 0.802 69 E CB 2.170 31.813 29.700 -0.095 0.000 1.137 69 E HN 0.493 nan 8.360 nan 0.000 0.397 70 F N 0.620 120.552 119.950 -0.029 0.000 2.579 70 F HA 0.181 4.679 4.527 -0.049 0.000 0.324 70 F C 0.200 176.009 175.800 0.015 0.000 1.058 70 F CA -1.029 56.970 58.000 -0.002 0.000 0.944 70 F CB 1.370 40.356 39.000 -0.023 0.000 1.245 70 F HN 0.312 nan 8.300 nan 0.000 0.477 71 D N 1.494 122.005 120.400 0.185 0.000 2.338 71 D HA 0.087 4.697 4.640 -0.049 0.000 0.255 71 D C -0.125 176.275 176.300 0.166 0.000 1.237 71 D CA -0.155 53.927 54.000 0.137 0.000 0.883 71 D CB 0.473 41.330 40.800 0.095 0.000 1.087 71 D HN 0.517 nan 8.370 nan 0.000 0.485 72 D N 1.177 121.691 120.400 0.190 0.000 2.643 72 D HA -0.031 4.580 4.640 -0.049 0.000 0.244 72 D C 0.721 177.172 176.300 0.252 0.000 1.257 72 D CA -0.238 53.898 54.000 0.228 0.000 0.831 72 D CB -0.315 40.730 40.800 0.409 0.000 1.043 72 D HN 0.193 nan 8.370 nan 0.000 0.488 73 S N -1.067 114.733 115.700 0.167 0.000 2.528 73 S HA 0.075 4.516 4.470 -0.049 0.000 0.219 73 S C 0.660 175.325 174.600 0.109 0.000 0.985 73 S CA -0.034 58.254 58.200 0.147 0.000 0.914 73 S CB -0.005 63.256 63.200 0.102 0.000 0.776 73 S HN 0.316 nan 8.310 nan 0.000 0.526 74 Q N -0.138 119.709 119.800 0.079 0.000 2.626 74 Q HA 0.373 4.684 4.340 -0.049 0.000 0.300 74 Q C -1.906 174.098 176.000 0.007 0.000 0.988 74 Q CA -1.014 54.814 55.803 0.041 0.000 0.761 74 Q CB 0.663 29.423 28.738 0.035 0.000 1.494 74 Q HN -0.040 nan 8.270 nan 0.000 0.439 75 D N 1.322 121.713 120.400 -0.015 0.000 2.597 75 D HA 0.069 4.679 4.640 -0.049 0.000 0.228 75 D C 0.127 176.424 176.300 -0.005 0.000 1.120 75 D CA 0.560 54.539 54.000 -0.035 0.000 1.083 75 D CB 0.284 41.061 40.800 -0.039 0.000 1.116 75 D HN 0.309 nan 8.370 nan 0.000 0.487 76 K N 0.054 120.458 120.400 0.006 0.000 2.262 76 K HA 0.249 4.540 4.320 -0.049 0.000 0.200 76 K C 0.497 177.122 176.600 0.041 0.000 1.058 76 K CA 0.236 56.541 56.287 0.030 0.000 0.974 76 K CB 0.768 33.296 32.500 0.047 0.000 0.910 76 K HN 0.137 nan 8.250 nan 0.000 0.484 77 A N 1.830 124.661 122.820 0.018 0.000 2.340 77 A HA 0.502 4.793 4.320 -0.049 0.000 0.297 77 A C -0.640 177.006 177.584 0.103 0.000 1.195 77 A CA -0.655 51.417 52.037 0.059 0.000 0.769 77 A CB 0.793 19.680 19.000 -0.189 0.000 1.163 77 A HN 0.016 nan 8.150 nan 0.000 0.472 78 V N 0.563 120.596 119.914 0.198 0.000 3.040 78 V HA 0.908 4.999 4.120 -0.049 0.000 0.312 78 V C -1.142 175.046 176.094 0.158 0.000 1.115 78 V CA -1.019 61.377 62.300 0.160 0.000 0.998 78 V CB 1.728 33.575 31.823 0.040 0.000 1.042 78 V HN 0.968 nan 8.190 nan 0.000 0.433 79 L N 2.609 123.913 121.223 0.135 0.000 2.341 79 L HA 0.823 5.133 4.340 -0.049 0.000 0.278 79 L C -0.304 176.525 176.870 -0.068 0.000 1.005 79 L CA 0.020 54.809 54.840 -0.085 0.000 0.818 79 L CB 1.445 43.292 42.059 -0.352 0.000 1.259 79 L HN 0.963 nan 8.230 nan 0.000 0.418 80 K N 2.773 123.104 120.400 -0.115 0.000 2.469 80 K HA 0.857 5.147 4.320 -0.049 0.000 0.268 80 K C -0.336 176.191 176.600 -0.122 0.000 1.027 80 K CA -0.605 55.638 56.287 -0.073 0.000 0.893 80 K CB 1.847 34.322 32.500 -0.041 0.000 1.460 80 K HN 0.905 nan 8.250 nan 0.000 0.449 81 G N 0.037 108.786 108.800 -0.085 0.000 2.593 81 G HA2 0.067 3.997 3.960 -0.049 0.000 0.237 81 G HA3 0.067 3.997 3.960 -0.049 0.000 0.237 81 G C 0.459 175.291 174.900 -0.114 0.000 1.312 81 G CA 0.046 45.100 45.100 -0.077 0.000 0.896 81 G HN 1.316 nan 8.290 nan 0.000 0.574 82 G N -0.775 107.982 108.800 -0.073 0.000 2.574 82 G HA2 -0.026 3.904 3.960 -0.049 0.000 0.286 82 G HA3 -0.026 3.904 3.960 -0.049 0.000 0.286 82 G C -0.459 174.436 174.900 -0.007 0.000 1.212 82 G CA 1.626 46.693 45.100 -0.055 0.000 0.979 82 G HN 1.613 nan 8.290 nan 0.000 0.557 83 P HA 0.292 nan 4.420 nan 0.000 0.257 83 P C 0.580 177.844 177.300 -0.060 0.000 1.281 83 P CA 0.185 63.277 63.100 -0.014 0.000 0.826 83 P CB -0.008 31.700 31.700 0.013 0.000 1.237 84 L N 0.215 121.370 121.223 -0.113 0.000 2.375 84 L HA 0.376 4.686 4.340 -0.049 0.000 0.271 84 L C 0.539 177.416 176.870 0.012 0.000 1.107 84 L CA -0.332 54.452 54.840 -0.094 0.000 0.806 84 L CB 0.741 42.661 42.059 -0.232 0.000 1.146 84 L HN -0.203 nan 8.230 nan 0.000 0.447 85 D N 1.938 122.391 120.400 0.088 0.000 2.256 85 D HA 0.487 5.098 4.640 -0.049 0.000 0.240 85 D C 0.303 176.670 176.300 0.113 0.000 1.062 85 D CA 0.420 54.466 54.000 0.077 0.000 0.832 85 D CB 2.052 42.884 40.800 0.052 0.000 1.135 85 D HN 0.754 nan 8.370 nan 0.000 0.484 86 G N 2.092 110.924 108.800 0.054 0.000 2.728 86 G HA2 -0.182 3.749 3.960 -0.049 0.000 0.294 86 G HA3 -0.182 3.749 3.960 -0.049 0.000 0.294 86 G C -0.431 174.508 174.900 0.066 0.000 1.342 86 G CA -0.848 44.257 45.100 0.008 0.000 0.866 86 G HN 0.423 nan 8.290 nan 0.000 0.534 87 T N 0.744 115.269 114.554 -0.049 0.000 2.829 87 T HA 0.620 4.940 4.350 -0.049 0.000 0.282 87 T C -1.015 173.585 174.700 -0.166 0.000 0.990 87 T CA 0.056 62.137 62.100 -0.031 0.000 1.028 87 T CB 1.206 70.020 68.868 -0.090 0.000 0.951 87 T HN 0.500 nan 8.240 nan 0.000 0.460 88 Y N 1.618 121.838 120.300 -0.133 0.000 2.331 88 Y HA 0.464 4.984 4.550 -0.050 0.000 0.334 88 Y C 0.706 176.517 175.900 -0.148 0.000 0.960 88 Y CA -1.013 57.002 58.100 -0.141 0.000 1.130 88 Y CB 1.308 39.729 38.460 -0.065 0.000 1.164 88 Y HN 0.359 nan 8.280 nan 0.000 0.458 89 R N 2.478 122.775 120.500 -0.338 0.000 2.349 89 R HA 0.388 4.698 4.340 -0.049 0.000 0.299 89 R C -0.963 175.154 176.300 -0.305 0.000 1.027 89 R CA -1.147 54.721 56.100 -0.388 0.000 0.958 89 R CB 1.151 30.976 30.300 -0.792 0.000 1.047 89 R HN 0.562 nan 8.270 nan 0.000 0.468 90 L N 4.481 125.529 121.223 -0.292 0.000 2.410 90 L HA 0.100 4.411 4.340 -0.049 0.000 0.273 90 L C 0.519 177.276 176.870 -0.187 0.000 1.144 90 L CA 0.831 55.356 54.840 -0.525 0.000 0.863 90 L CB 0.563 42.174 42.059 -0.746 0.000 1.140 90 L HN 0.792 nan 8.230 nan 0.000 0.463 91 I N 2.662 123.214 120.570 -0.030 0.000 3.300 91 I HA 0.170 4.311 4.170 -0.049 0.000 0.279 91 I C -0.218 175.990 176.117 0.151 0.000 1.172 91 I CA 0.070 61.462 61.300 0.153 0.000 1.431 91 I CB 0.305 38.447 38.000 0.238 0.000 1.240 91 I HN 0.883 nan 8.210 nan 0.000 0.453 92 Q N 0.365 120.228 119.800 0.106 0.000 2.522 92 Q HA 0.402 4.712 4.340 -0.049 0.000 0.285 92 Q C -1.183 174.921 176.000 0.173 0.000 0.982 92 Q CA -0.812 55.082 55.803 0.152 0.000 0.805 92 Q CB 1.467 30.241 28.738 0.060 0.000 1.457 92 Q HN 0.180 nan 8.270 nan 0.000 0.394 93 F N -0.930 119.115 119.950 0.159 0.000 2.579 93 F HA 0.920 5.422 4.527 -0.043 0.000 0.324 93 F C -0.684 175.099 175.800 -0.028 0.000 1.058 93 F CA -0.617 57.379 58.000 -0.007 0.000 0.944 93 F CB 1.905 40.857 39.000 -0.079 0.000 1.245 93 F HN 0.865 nan 8.300 nan 0.000 0.477 94 H N -0.631 118.496 119.070 0.095 0.000 2.948 94 H HA 0.599 5.129 4.556 -0.044 0.000 0.315 94 H C -2.321 172.841 175.328 -0.276 0.000 1.360 94 H CA -1.156 54.809 56.048 -0.139 0.000 1.125 94 H CB 1.599 31.291 29.762 -0.117 0.000 1.844 94 H HN 0.666 nan 8.280 nan 0.000 0.529 95 F N -0.052 119.807 119.950 -0.152 0.000 2.611 95 F HA 0.467 4.961 4.527 -0.056 0.000 0.324 95 F C 0.210 175.950 175.800 -0.100 0.000 1.061 95 F CA -0.692 57.294 58.000 -0.023 0.000 0.954 95 F CB 1.845 40.915 39.000 0.116 0.000 1.301 95 F HN 0.417 nan 8.300 nan 0.000 0.482 96 H N 0.081 119.427 119.070 0.459 0.000 2.538 96 H HA 0.421 4.951 4.556 -0.044 0.000 0.353 96 H C -1.395 174.231 175.328 0.496 0.000 1.109 96 H CA -0.877 55.342 56.048 0.284 0.000 1.192 96 H CB 2.113 32.015 29.762 0.233 0.000 1.555 96 H HN 0.817 nan 8.280 nan 0.000 0.518 97 W N 1.063 122.599 121.300 0.395 0.000 3.025 97 W HA 0.646 5.265 4.660 -0.069 0.000 0.343 97 W C -0.979 175.761 176.519 0.369 0.000 1.246 97 W CA -1.349 56.203 57.345 0.346 0.000 1.178 97 W CB 0.512 30.197 29.460 0.375 0.000 1.463 97 W HN 0.718 nan 8.180 nan 0.000 0.578 98 G N -0.195 108.921 108.800 0.526 0.000 2.597 98 G HA2 0.434 4.365 3.960 -0.049 0.000 0.317 98 G HA3 0.434 4.365 3.960 -0.049 0.000 0.317 98 G C 0.289 175.436 174.900 0.410 0.000 1.230 98 G CA -0.429 44.929 45.100 0.430 0.000 0.996 98 G HN 0.955 nan 8.290 nan 0.000 0.490 99 S N -1.260 114.631 115.700 0.317 0.000 2.461 99 S HA 0.221 4.662 4.470 -0.049 0.000 0.228 99 S C 0.731 175.442 174.600 0.185 0.000 1.005 99 S CA 0.283 58.627 58.200 0.240 0.000 0.942 99 S CB -0.315 63.005 63.200 0.199 0.000 0.776 99 S HN 0.324 nan 8.310 nan 0.000 0.514 100 L N 0.417 121.745 121.223 0.175 0.000 2.359 100 L HA 0.483 4.793 4.340 -0.049 0.000 0.256 100 L C -0.073 176.859 176.870 0.103 0.000 1.026 100 L CA -0.919 53.992 54.840 0.118 0.000 0.828 100 L CB 1.429 43.546 42.059 0.097 0.000 1.406 100 L HN -0.202 nan 8.230 nan 0.000 0.413 101 D N 0.917 121.355 120.400 0.064 0.000 2.310 101 D HA -0.066 4.545 4.640 -0.049 0.000 0.212 101 D C 1.604 177.918 176.300 0.024 0.000 0.965 101 D CA 1.150 55.179 54.000 0.048 0.000 0.879 101 D CB 0.092 40.907 40.800 0.026 0.000 0.921 101 D HN 0.788 nan 8.370 nan 0.000 0.510 102 G N -0.019 108.787 108.800 0.010 0.000 3.141 102 G HA2 0.048 3.979 3.960 -0.049 0.000 0.218 102 G HA3 0.048 3.979 3.960 -0.049 0.000 0.218 102 G C 0.383 175.241 174.900 -0.071 0.000 1.170 102 G CA -0.147 44.932 45.100 -0.035 0.000 0.769 102 G HN 0.330 nan 8.290 nan 0.000 0.546 103 Q N -3.155 116.611 119.800 -0.057 0.000 2.534 103 Q HA 0.611 4.921 4.340 -0.049 0.000 0.290 103 Q C 0.088 175.980 176.000 -0.180 0.000 0.991 103 Q CA -0.503 55.180 55.803 -0.200 0.000 0.783 103 Q CB 1.492 30.150 28.738 -0.133 0.000 1.470 103 Q HN 0.380 nan 8.270 nan 0.000 0.406 104 G N 0.584 109.055 108.800 -0.549 0.000 3.345 104 G HA2 -0.158 3.773 3.960 -0.049 0.000 0.199 104 G HA3 -0.158 3.773 3.960 -0.049 0.000 0.199 104 G C 0.025 174.804 174.900 -0.202 0.000 1.057 104 G CA 0.075 45.012 45.100 -0.272 0.000 0.865 104 G HN 1.143 nan 8.290 nan 0.000 0.449 105 S N 0.662 116.287 115.700 -0.125 0.000 2.585 105 S HA 0.570 5.011 4.470 -0.049 0.000 0.273 105 S C 0.863 175.450 174.600 -0.022 0.000 1.339 105 S CA 0.599 58.871 58.200 0.121 0.000 1.028 105 S CB 2.057 65.485 63.200 0.381 0.000 0.906 105 S HN 0.388 nan 8.310 nan 0.000 0.528 106 E N 1.010 121.288 120.200 0.130 0.000 2.045 106 E HA 0.004 4.325 4.350 -0.049 0.000 0.190 106 E C -0.086 176.480 176.600 -0.057 0.000 0.968 106 E CA 0.631 57.056 56.400 0.041 0.000 0.813 106 E CB -0.218 29.461 29.700 -0.035 0.000 0.780 106 E HN 0.784 nan 8.360 nan 0.000 0.455 107 H N 0.628 119.796 119.070 0.164 0.000 2.615 107 H HA 0.125 4.651 4.556 -0.049 0.000 0.363 107 H C 0.139 175.617 175.328 0.250 0.000 1.148 107 H CA 0.416 56.570 56.048 0.176 0.000 1.401 107 H CB 0.917 30.823 29.762 0.240 0.000 1.461 107 H HN 0.044 nan 8.280 nan 0.000 0.588 108 T N -1.016 113.658 114.554 0.200 0.000 2.916 108 T HA 0.635 4.956 4.350 -0.049 0.000 0.292 108 T C -0.837 173.844 174.700 -0.032 0.000 1.055 108 T CA -1.011 61.110 62.100 0.035 0.000 1.009 108 T CB 1.276 70.110 68.868 -0.055 0.000 1.118 108 T HN 0.279 nan 8.240 nan 0.000 0.497 109 V N 2.233 122.074 119.914 -0.122 0.000 2.409 109 V HA 0.347 4.438 4.120 -0.049 0.000 0.290 109 V C -0.623 175.395 176.094 -0.127 0.000 1.017 109 V CA -0.753 61.450 62.300 -0.161 0.000 0.841 109 V CB 0.854 32.615 31.823 -0.104 0.000 1.003 109 V HN 1.112 nan 8.190 nan 0.000 0.426 110 D N 4.976 125.303 120.400 -0.122 0.000 2.686 110 D HA -0.184 4.426 4.640 -0.049 0.000 0.235 110 D C 1.063 177.319 176.300 -0.073 0.000 1.160 110 D CA 0.929 54.889 54.000 -0.066 0.000 0.645 110 D CB -0.421 40.370 40.800 -0.015 0.000 1.039 110 D HN 0.851 nan 8.370 nan 0.000 0.423 111 K N -2.794 117.553 120.400 -0.088 0.000 3.529 111 K HA -0.283 4.008 4.320 -0.049 0.000 0.313 111 K C 0.588 177.113 176.600 -0.126 0.000 1.316 111 K CA 1.370 57.603 56.287 -0.090 0.000 0.988 111 K CB -1.307 31.153 32.500 -0.066 0.000 1.252 111 K HN 0.593 nan 8.250 nan 0.000 0.438 112 K N 2.399 122.698 120.400 -0.168 0.000 2.297 112 K HA 0.148 4.439 4.320 -0.049 0.000 0.286 112 K C -0.371 176.036 176.600 -0.322 0.000 1.053 112 K CA -0.100 56.027 56.287 -0.266 0.000 0.940 112 K CB 0.598 32.892 32.500 -0.344 0.000 1.019 112 K HN -0.025 nan 8.250 nan 0.000 0.475 113 K N 3.287 123.495 120.400 -0.320 0.000 2.143 113 K HA 0.182 4.473 4.320 -0.049 0.000 0.272 113 K C -0.854 175.517 176.600 -0.382 0.000 1.001 113 K CA -0.529 55.583 56.287 -0.291 0.000 0.915 113 K CB 0.800 33.135 32.500 -0.274 0.000 1.047 113 K HN 0.395 nan 8.250 nan 0.000 0.458 114 Y N -0.304 119.913 120.300 -0.140 0.000 2.545 114 Y HA 0.250 4.770 4.550 -0.050 0.000 0.324 114 Y C 1.279 177.182 175.900 0.005 0.000 1.220 114 Y CA -0.363 57.708 58.100 -0.050 0.000 1.290 114 Y CB 1.212 39.688 38.460 0.027 0.000 1.355 114 Y HN 0.713 nan 8.280 nan 0.000 0.516 115 A N 0.582 123.544 122.820 0.236 0.000 2.014 115 A HA 0.430 4.720 4.320 -0.049 0.000 0.218 115 A C 0.699 178.438 177.584 0.258 0.000 1.163 115 A CA 1.487 53.629 52.037 0.175 0.000 0.652 115 A CB -0.493 18.590 19.000 0.139 0.000 0.808 115 A HN 0.742 nan 8.150 nan 0.000 0.449 116 A N -1.598 121.422 122.820 0.335 0.000 2.540 116 A HA 0.655 4.945 4.320 -0.049 0.000 0.291 116 A C -1.117 176.733 177.584 0.443 0.000 1.083 116 A CA -0.308 51.991 52.037 0.436 0.000 0.650 116 A CB 0.656 19.970 19.000 0.524 0.000 1.292 116 A HN 0.183 nan 8.150 nan 0.000 0.435 117 E N 0.129 120.596 120.200 0.446 0.000 2.274 117 E HA 0.499 4.819 4.350 -0.049 0.000 0.269 117 E C -1.910 174.780 176.600 0.150 0.000 0.891 117 E CA -0.648 55.917 56.400 0.275 0.000 0.784 117 E CB 1.660 31.482 29.700 0.204 0.000 1.225 117 E HN 0.729 nan 8.360 nan 0.000 0.412 118 L N 4.800 126.047 121.223 0.041 0.000 2.292 118 L HA 0.381 4.692 4.340 -0.049 0.000 0.284 118 L C -1.378 175.409 176.870 -0.138 0.000 1.065 118 L CA 0.018 54.692 54.840 -0.276 0.000 0.806 118 L CB 0.786 42.658 42.059 -0.311 0.000 1.175 118 L HN 0.617 nan 8.230 nan 0.000 0.431 119 H N 5.660 124.584 119.070 -0.244 0.000 2.638 119 H HA 0.441 4.966 4.556 -0.051 0.000 0.317 119 H C -1.021 174.201 175.328 -0.176 0.000 1.006 119 H CA -0.855 55.098 56.048 -0.159 0.000 1.222 119 H CB 1.238 30.895 29.762 -0.175 0.000 1.419 119 H HN 0.495 nan 8.280 nan 0.000 0.489 120 L N 4.660 125.949 121.223 0.110 0.000 2.259 120 L HA 0.249 4.560 4.340 -0.049 0.000 0.288 120 L C -0.393 176.591 176.870 0.191 0.000 1.051 120 L CA -0.663 54.266 54.840 0.149 0.000 0.824 120 L CB 1.012 43.207 42.059 0.226 0.000 1.206 120 L HN 0.365 nan 8.230 nan 0.000 0.429 121 V N 2.921 122.897 119.914 0.104 0.000 2.383 121 V HA 0.321 4.412 4.120 -0.049 0.000 0.275 121 V C -0.393 175.750 176.094 0.081 0.000 1.036 121 V CA -0.599 61.801 62.300 0.167 0.000 0.889 121 V CB 0.683 32.648 31.823 0.236 0.000 0.985 121 V HN 0.605 nan 8.190 nan 0.000 0.459 122 H N 3.742 122.901 119.070 0.149 0.000 2.622 122 H HA 0.653 5.181 4.556 -0.048 0.000 0.363 122 H C -0.625 174.922 175.328 0.365 0.000 1.151 122 H CA -0.706 55.448 56.048 0.176 0.000 1.184 122 H CB 1.560 31.386 29.762 0.106 0.000 1.643 122 H HN 0.780 nan 8.280 nan 0.000 0.531 123 W N 1.244 122.760 121.300 0.359 0.000 2.761 123 W HA 0.414 5.044 4.660 -0.050 0.000 0.340 123 W C -0.750 175.759 176.519 -0.018 0.000 1.072 123 W CA -0.928 56.559 57.345 0.237 0.000 1.215 123 W CB 1.031 30.634 29.460 0.238 0.000 1.420 123 W HN 0.452 nan 8.180 nan 0.000 0.519 124 N N 3.092 121.759 118.700 -0.054 0.000 2.416 124 N HA 0.026 4.736 4.740 -0.049 0.000 0.265 124 N C 0.562 175.979 175.510 -0.156 0.000 1.195 124 N CA 0.474 53.152 53.050 -0.621 0.000 0.943 124 N CB 0.826 39.002 38.487 -0.519 0.000 1.115 124 N HN 0.527 nan 8.380 nan 0.000 0.481 128 Y N 1.554 121.904 120.300 0.084 0.000 2.457 128 Y HA 0.363 4.883 4.550 -0.049 0.000 0.263 128 Y C 1.824 177.767 175.900 0.070 0.000 1.164 128 Y CA 0.648 58.784 58.100 0.061 0.000 1.274 128 Y CB 1.052 39.527 38.460 0.024 0.000 1.097 128 Y HN 0.462 nan 8.280 nan 0.000 0.523 129 G N 0.611 109.584 108.800 0.288 0.000 2.458 129 G HA2 -0.347 3.584 3.960 -0.049 0.000 0.237 129 G HA3 -0.347 3.584 3.960 -0.049 0.000 0.237 129 G C -0.065 174.866 174.900 0.052 0.000 1.113 129 G CA 0.697 45.922 45.100 0.209 0.000 0.655 129 G HN 0.529 nan 8.290 nan 0.000 0.513 130 D N -2.207 118.043 120.400 -0.250 0.000 2.615 130 D HA 0.557 5.168 4.640 -0.049 0.000 0.267 130 D C 0.546 176.326 176.300 -0.867 0.000 1.236 130 D CA -0.308 53.240 54.000 -0.754 0.000 0.839 130 D CB 0.003 40.600 40.800 -0.339 0.000 1.380 130 D HN 0.259 nan 8.370 nan 0.000 0.433 131 F N 0.966 120.180 119.950 -1.226 0.000 2.126 131 F HA 0.070 4.569 4.527 -0.046 0.000 0.299 131 F C 2.096 177.677 175.800 -0.364 0.000 1.096 131 F CA 2.364 59.863 58.000 -0.835 0.000 1.255 131 F CB -0.349 38.246 39.000 -0.675 0.000 0.997 131 F HN 0.517 nan 8.300 nan 0.000 0.479 132 G N 0.283 108.942 108.800 -0.235 0.000 2.422 132 G HA2 -0.196 3.734 3.960 -0.049 0.000 0.218 132 G HA3 -0.196 3.734 3.960 -0.049 0.000 0.218 132 G C 1.741 176.494 174.900 -0.245 0.000 1.140 132 G CA 0.541 45.521 45.100 -0.200 0.000 0.775 132 G HN 0.187 nan 8.290 nan 0.000 0.545 133 K N 0.855 121.121 120.400 -0.224 0.000 2.076 133 K HA 0.165 4.456 4.320 -0.049 0.000 0.204 133 K C 2.913 179.334 176.600 -0.298 0.000 1.051 133 K CA 0.970 57.139 56.287 -0.197 0.000 0.949 133 K CB -0.731 31.712 32.500 -0.094 0.000 0.726 133 K HN 0.223 nan 8.250 nan 0.000 0.443 134 A N 1.782 124.441 122.820 -0.269 0.000 1.917 134 A HA -0.174 4.117 4.320 -0.049 0.000 0.219 134 A C 2.332 179.699 177.584 -0.361 0.000 1.182 134 A CA 2.374 54.254 52.037 -0.261 0.000 0.633 134 A CB -1.053 17.950 19.000 0.004 0.000 0.819 134 A HN 0.177 nan 8.150 nan 0.000 0.448 135 V N -2.534 117.106 119.914 -0.457 0.000 2.867 135 V HA -0.232 3.859 4.120 -0.049 0.000 0.260 135 V C 1.654 177.590 176.094 -0.263 0.000 1.099 135 V CA 2.164 64.233 62.300 -0.385 0.000 1.122 135 V CB -1.129 30.417 31.823 -0.462 0.000 0.708 135 V HN 0.647 nan 8.190 nan 0.000 0.490 136 Q N 0.143 119.776 119.800 -0.279 0.000 2.365 136 Q HA 0.188 4.498 4.340 -0.049 0.000 0.203 136 Q C 0.016 175.870 176.000 -0.242 0.000 0.929 136 Q CA 0.147 55.818 55.803 -0.220 0.000 0.948 136 Q CB 0.219 28.840 28.738 -0.196 0.000 1.043 136 Q HN 0.685 nan 8.270 nan 0.000 0.505 137 Q N -0.131 119.486 119.800 -0.306 0.000 2.377 137 Q HA 0.221 4.532 4.340 -0.049 0.000 0.271 137 Q C -2.012 173.904 176.000 -0.140 0.000 1.077 137 Q CA -2.194 53.425 55.803 -0.306 0.000 0.820 137 Q CB 1.420 29.738 28.738 -0.700 0.000 1.347 137 Q HN -0.103 nan 8.270 nan 0.000 0.444 138 P HA -0.129 nan 4.420 nan 0.000 0.220 138 P C 0.185 177.506 177.300 0.036 0.000 1.148 138 P CA 1.335 64.433 63.100 -0.003 0.000 0.803 138 P CB 0.340 32.050 31.700 0.017 0.000 0.782 139 D N -1.581 118.871 120.400 0.086 0.000 2.670 139 D HA 0.149 4.760 4.640 -0.049 0.000 0.255 139 D C 1.537 178.007 176.300 0.283 0.000 1.286 139 D CA -0.451 53.656 54.000 0.178 0.000 0.830 139 D CB -0.894 40.034 40.800 0.212 0.000 1.065 139 D HN 0.023 nan 8.370 nan 0.000 0.486 140 G N 0.230 109.120 108.800 0.150 0.000 2.430 140 G HA2 0.121 4.052 3.960 -0.049 0.000 0.216 140 G HA3 0.121 4.052 3.960 -0.049 0.000 0.216 140 G C 0.641 175.704 174.900 0.273 0.000 1.146 140 G CA 0.259 45.455 45.100 0.160 0.000 0.793 140 G HN 0.280 nan 8.290 nan 0.000 0.537 141 L N -0.104 121.255 121.223 0.227 0.000 2.341 141 L HA 0.742 5.052 4.340 -0.049 0.000 0.267 141 L C -0.614 176.313 176.870 0.095 0.000 1.009 141 L CA -1.128 53.857 54.840 0.242 0.000 0.819 141 L CB 2.433 44.532 42.059 0.066 0.000 1.323 141 L HN 0.043 nan 8.230 nan 0.000 0.425 142 A N 2.078 124.899 122.820 0.001 0.000 2.335 142 A HA 0.748 5.038 4.320 -0.049 0.000 0.304 142 A C -1.035 176.373 177.584 -0.295 0.000 1.118 142 A CA -0.454 51.355 52.037 -0.380 0.000 0.757 142 A CB 1.534 20.066 19.000 -0.780 0.000 1.188 142 A HN 0.346 nan 8.150 nan 0.000 0.460 143 V N 3.209 122.800 119.914 -0.539 0.000 2.417 143 V HA 0.402 4.492 4.120 -0.049 0.000 0.291 143 V C -0.486 175.396 176.094 -0.354 0.000 1.024 143 V CA -0.559 61.434 62.300 -0.510 0.000 0.861 143 V CB 1.369 32.536 31.823 -1.095 0.000 0.985 143 V HN 0.803 nan 8.190 nan 0.000 0.436 144 L N 4.773 125.927 121.223 -0.115 0.000 2.265 144 L HA 0.795 5.106 4.340 -0.049 0.000 0.288 144 L C 0.568 177.504 176.870 0.111 0.000 1.058 144 L CA 0.452 55.269 54.840 -0.039 0.000 0.809 144 L CB 0.909 42.938 42.059 -0.049 0.000 1.179 144 L HN 0.747 nan 8.230 nan 0.000 0.429 145 G N 6.095 114.996 108.800 0.168 0.000 2.372 145 G HA2 0.663 4.594 3.960 -0.049 0.000 0.323 145 G HA3 0.663 4.594 3.960 -0.049 0.000 0.323 145 G C -1.059 173.799 174.900 -0.070 0.000 1.152 145 G CA -0.392 44.842 45.100 0.224 0.000 0.906 145 G HN 0.562 nan 8.290 nan 0.000 0.460 146 I N 1.578 122.081 120.570 -0.113 0.000 2.499 146 I HA 0.308 4.448 4.170 -0.049 0.000 0.288 146 I C -0.849 175.166 176.117 -0.171 0.000 1.048 146 I CA -0.644 60.562 61.300 -0.158 0.000 1.062 146 I CB 2.081 40.056 38.000 -0.042 0.000 1.238 146 I HN 0.251 nan 8.210 nan 0.000 0.426 147 F N 6.049 125.982 119.950 -0.028 0.000 2.418 147 F HA 0.388 4.885 4.527 -0.049 0.000 0.341 147 F C -0.063 175.693 175.800 -0.073 0.000 1.120 147 F CA -0.338 57.569 58.000 -0.156 0.000 1.232 147 F CB 0.606 39.173 39.000 -0.722 0.000 1.175 147 F HN 0.138 nan 8.300 nan 0.000 0.569 148 L N 3.281 124.658 121.223 0.257 0.000 2.333 148 L HA 0.423 4.733 4.340 -0.049 0.000 0.280 148 L C -0.310 176.714 176.870 0.257 0.000 1.004 148 L CA -0.723 54.252 54.840 0.224 0.000 0.820 148 L CB 1.689 43.896 42.059 0.245 0.000 1.247 148 L HN 0.581 nan 8.230 nan 0.000 0.416 149 K N 2.052 122.582 120.400 0.216 0.000 2.208 149 K HA 0.792 5.082 4.320 -0.049 0.000 0.247 149 K C -1.085 175.581 176.600 0.110 0.000 0.953 149 K CA -0.886 55.532 56.287 0.218 0.000 0.837 149 K CB 1.956 34.611 32.500 0.259 0.000 1.131 149 K HN 0.180 nan 8.250 nan 0.000 0.431 150 V N 2.051 122.010 119.914 0.076 0.000 2.461 150 V HA 0.456 4.546 4.120 -0.049 0.000 0.275 150 V C 0.567 176.677 176.094 0.026 0.000 1.047 150 V CA 0.674 62.991 62.300 0.028 0.000 0.955 150 V CB 0.366 32.195 31.823 0.009 0.000 0.988 150 V HN 1.115 nan 8.190 nan 0.000 0.471 151 G N 3.583 112.392 108.800 0.015 0.000 3.331 151 G HA2 0.187 4.118 3.960 -0.049 0.000 0.153 151 G HA3 0.187 4.118 3.960 -0.049 0.000 0.153 151 G C -0.175 174.727 174.900 0.005 0.000 1.216 151 G CA -0.085 45.023 45.100 0.013 0.000 1.426 151 G HN 0.546 nan 8.290 nan 0.000 0.705 152 S N 1.035 116.741 115.700 0.010 0.000 2.585 152 S HA 0.583 5.024 4.470 -0.049 0.000 0.273 152 S C 0.668 175.271 174.600 0.004 0.000 1.339 152 S CA 0.190 58.394 58.200 0.007 0.000 1.028 152 S CB 1.291 64.498 63.200 0.012 0.000 0.906 152 S HN 1.179 nan 8.310 nan 0.000 0.528 153 A N 1.973 124.793 122.820 -0.000 0.000 2.498 153 A HA 0.314 4.605 4.320 -0.049 0.000 0.239 153 A C 0.220 177.815 177.584 0.017 0.000 1.068 153 A CA -0.040 51.997 52.037 -0.001 0.000 0.766 153 A CB -0.043 18.955 19.000 -0.002 0.000 1.003 153 A HN 0.631 nan 8.150 nan 0.000 0.497 154 K N 3.061 123.477 120.400 0.027 0.000 2.281 154 K HA 0.446 4.736 4.320 -0.049 0.000 0.272 154 K C -2.225 174.416 176.600 0.069 0.000 1.048 154 K CA -1.989 54.331 56.287 0.054 0.000 0.898 154 K CB 1.158 33.704 32.500 0.078 0.000 1.128 154 K HN 0.310 nan 8.250 nan 0.000 0.460 155 P HA -0.086 nan 4.420 nan 0.000 0.217 155 P C 0.890 178.255 177.300 0.108 0.000 1.150 155 P CA 0.978 64.120 63.100 0.069 0.000 0.832 155 P CB 0.282 32.011 31.700 0.048 0.000 0.787 156 G N -0.549 108.323 108.800 0.120 0.000 2.509 156 G HA2 -0.184 3.746 3.960 -0.049 0.000 0.218 156 G HA3 -0.184 3.746 3.960 -0.049 0.000 0.218 156 G C 1.290 176.393 174.900 0.338 0.000 1.124 156 G CA 0.178 45.379 45.100 0.168 0.000 0.776 156 G HN 0.225 nan 8.290 nan 0.000 0.547 157 L N -0.155 121.243 121.223 0.291 0.000 2.446 157 L HA 0.272 4.583 4.340 -0.049 0.000 0.219 157 L C 2.504 179.533 176.870 0.266 0.000 1.116 157 L CA 1.052 56.093 54.840 0.335 0.000 0.844 157 L CB -0.043 42.155 42.059 0.231 0.000 0.970 157 L HN 0.187 nan 8.230 nan 0.000 0.457 158 Q N 0.359 120.279 119.800 0.200 0.000 2.135 158 Q HA -0.267 4.043 4.340 -0.049 0.000 0.204 158 Q C 2.249 178.351 176.000 0.171 0.000 0.981 158 Q CA 1.946 57.833 55.803 0.140 0.000 0.856 158 Q CB -0.233 28.563 28.738 0.096 0.000 0.902 158 Q HN 0.508 nan 8.270 nan 0.000 0.425 159 K N -0.940 119.621 120.400 0.268 0.000 2.097 159 K HA -0.123 4.167 4.320 -0.049 0.000 0.206 159 K C 1.741 178.541 176.600 0.333 0.000 1.049 159 K CA 1.388 57.864 56.287 0.314 0.000 0.933 159 K CB 0.017 32.767 32.500 0.416 0.000 0.717 159 K HN 0.152 nan 8.250 nan 0.000 0.442 160 V N 0.524 120.600 119.914 0.271 0.000 2.307 160 V HA -0.208 3.883 4.120 -0.049 0.000 0.245 160 V C 2.291 178.337 176.094 -0.080 0.000 1.045 160 V CA 1.425 63.738 62.300 0.021 0.000 1.024 160 V CB -0.141 31.745 31.823 0.105 0.000 0.651 160 V HN 0.143 nan 8.190 nan 0.000 0.449 161 V N 0.200 120.126 119.914 0.020 0.000 2.407 161 V HA -0.230 3.860 4.120 -0.049 0.000 0.248 161 V C 2.213 178.265 176.094 -0.071 0.000 1.055 161 V CA 2.044 64.323 62.300 -0.035 0.000 1.049 161 V CB -0.638 31.181 31.823 -0.007 0.000 0.662 161 V HN 0.566 nan 8.190 nan 0.000 0.455 162 D N 0.157 120.547 120.400 -0.016 0.000 2.219 162 D HA -0.106 4.505 4.640 -0.049 0.000 0.205 162 D C 1.993 178.266 176.300 -0.045 0.000 0.970 162 D CA 1.632 55.623 54.000 -0.015 0.000 0.851 162 D CB -0.064 40.757 40.800 0.035 0.000 0.943 162 D HN 0.544 nan 8.370 nan 0.000 0.488 163 V N -1.620 118.248 119.914 -0.077 0.000 3.406 163 V HA 0.064 4.154 4.120 -0.049 0.000 0.263 163 V C 2.150 178.113 176.094 -0.219 0.000 1.172 163 V CA 0.365 62.594 62.300 -0.118 0.000 1.140 163 V CB -0.702 31.053 31.823 -0.112 0.000 0.784 163 V HN 0.057 nan 8.190 nan 0.000 0.467 164 L N -0.008 121.042 121.223 -0.288 0.000 2.131 164 L HA -0.113 4.198 4.340 -0.049 0.000 0.210 164 L C 2.509 179.244 176.870 -0.225 0.000 1.092 164 L CA 1.762 56.384 54.840 -0.364 0.000 0.759 164 L CB -0.822 40.977 42.059 -0.432 0.000 0.903 164 L HN 0.296 nan 8.230 nan 0.000 0.435 165 D N -0.131 120.177 120.400 -0.153 0.000 2.190 165 D HA -0.185 4.425 4.640 -0.049 0.000 0.200 165 D C 2.317 178.561 176.300 -0.094 0.000 0.992 165 D CA 1.819 55.757 54.000 -0.103 0.000 0.854 165 D CB 0.060 40.817 40.800 -0.073 0.000 0.936 165 D HN 0.361 nan 8.370 nan 0.000 0.462 166 S N -0.028 115.610 115.700 -0.103 0.000 2.562 166 S HA -0.040 4.401 4.470 -0.049 0.000 0.221 166 S C 1.372 175.915 174.600 -0.094 0.000 0.975 166 S CA -0.135 58.015 58.200 -0.084 0.000 0.918 166 S CB -0.362 62.797 63.200 -0.068 0.000 0.772 166 S HN 0.402 nan 8.310 nan 0.000 0.531 167 I N -2.263 118.229 120.570 -0.129 0.000 3.176 167 I HA 0.516 4.657 4.170 -0.049 0.000 0.339 167 I C 0.959 177.014 176.117 -0.103 0.000 1.505 167 I CA -0.729 60.500 61.300 -0.118 0.000 0.969 167 I CB 0.459 38.366 38.000 -0.155 0.000 1.636 167 I HN -0.051 nan 8.210 nan 0.000 0.523 168 K N 1.575 121.924 120.400 -0.085 0.000 2.147 168 K HA -0.027 4.263 4.320 -0.049 0.000 0.205 168 K C 0.670 177.244 176.600 -0.044 0.000 1.049 168 K CA 1.760 58.006 56.287 -0.070 0.000 0.936 168 K CB 0.144 32.611 32.500 -0.056 0.000 0.722 168 K HN 0.705 nan 8.250 nan 0.000 0.446 169 T N -1.571 112.961 114.554 -0.037 0.000 2.942 169 T HA 0.255 4.575 4.350 -0.049 0.000 0.289 169 T C -0.669 174.016 174.700 -0.025 0.000 1.044 169 T CA -1.110 60.976 62.100 -0.024 0.000 1.023 169 T CB 1.928 70.785 68.868 -0.020 0.000 1.123 169 T HN 0.073 nan 8.240 nan 0.000 0.512 170 K N 0.038 120.424 120.400 -0.024 0.000 2.451 170 K HA 0.380 4.670 4.320 -0.049 0.000 0.280 170 K C 1.365 177.943 176.600 -0.038 0.000 1.020 170 K CA 1.015 57.279 56.287 -0.038 0.000 1.008 170 K CB -0.589 31.874 32.500 -0.062 0.000 0.917 170 K HN 1.112 nan 8.250 nan 0.000 0.478 171 G N 2.901 111.679 108.800 -0.036 0.000 2.234 171 G HA2 -0.204 3.727 3.960 -0.049 0.000 0.235 171 G HA3 -0.204 3.727 3.960 -0.049 0.000 0.235 171 G C -0.319 174.563 174.900 -0.030 0.000 0.997 171 G CA -0.154 44.927 45.100 -0.032 0.000 0.623 171 G HN 0.548 nan 8.290 nan 0.000 0.514 172 K N 1.493 121.873 120.400 -0.033 0.000 2.270 172 K HA 0.589 4.880 4.320 -0.049 0.000 0.276 172 K C 0.493 177.065 176.600 -0.045 0.000 1.023 172 K CA 0.605 56.869 56.287 -0.039 0.000 0.955 172 K CB 1.495 33.968 32.500 -0.045 0.000 0.975 172 K HN 0.794 nan 8.250 nan 0.000 0.471 173 S N -0.074 115.599 115.700 -0.046 0.000 2.595 173 S HA 0.869 5.309 4.470 -0.049 0.000 0.281 173 S C -1.149 173.422 174.600 -0.049 0.000 1.117 173 S CA -0.904 57.264 58.200 -0.053 0.000 0.873 173 S CB 2.233 65.408 63.200 -0.042 0.000 1.108 173 S HN 0.610 nan 8.310 nan 0.000 0.477 174 A N 1.091 123.880 122.820 -0.052 0.000 2.549 174 A HA 0.680 4.970 4.320 -0.049 0.000 0.297 174 A C -1.293 176.300 177.584 0.015 0.000 1.061 174 A CA -0.859 51.163 52.037 -0.024 0.000 0.690 174 A CB 0.953 19.931 19.000 -0.037 0.000 1.287 174 A HN 0.824 nan 8.150 nan 0.000 0.402 175 D N 0.437 120.857 120.400 0.034 0.000 2.455 175 D HA 0.298 4.909 4.640 -0.049 0.000 0.241 175 D C -1.177 175.213 176.300 0.150 0.000 1.138 175 D CA 1.380 55.412 54.000 0.054 0.000 0.877 175 D CB 0.695 41.508 40.800 0.023 0.000 1.187 175 D HN 0.352 nan 8.370 nan 0.000 0.451 176 F N 1.806 121.705 119.950 -0.084 0.000 3.065 176 F HA 0.077 4.581 4.527 -0.038 0.000 0.383 176 F C -0.318 175.436 175.800 -0.078 0.000 1.259 176 F CA -0.538 57.410 58.000 -0.087 0.000 1.217 176 F CB 0.510 39.428 39.000 -0.137 0.000 2.042 176 F HN 0.102 nan 8.300 nan 0.000 0.641 177 T N -0.946 113.467 114.554 -0.236 0.000 2.934 177 T HA 0.381 4.702 4.350 -0.049 0.000 0.283 177 T C 0.383 174.946 174.700 -0.228 0.000 1.005 177 T CA -0.313 61.675 62.100 -0.188 0.000 1.041 177 T CB 1.410 70.221 68.868 -0.094 0.000 1.042 177 T HN 0.486 nan 8.240 nan 0.000 0.505 178 N N -1.241 117.383 118.700 -0.128 0.000 2.714 178 N HA -0.182 4.528 4.740 -0.049 0.000 0.250 178 N C -0.984 174.478 175.510 -0.080 0.000 1.117 178 N CA 0.480 53.480 53.050 -0.083 0.000 0.719 178 N CB -1.726 36.715 38.487 -0.076 0.000 1.081 178 N HN 0.648 nan 8.380 nan 0.000 0.557 179 F N 1.498 121.310 119.950 -0.231 0.000 2.410 179 F HA 0.323 4.826 4.527 -0.041 0.000 0.348 179 F C 0.315 176.187 175.800 0.120 0.000 1.106 179 F CA -0.902 57.037 58.000 -0.101 0.000 1.163 179 F CB 0.745 39.666 39.000 -0.131 0.000 1.129 179 F HN -0.036 nan 8.300 nan 0.000 0.516 180 D N 8.412 128.378 120.400 -0.723 0.000 2.373 180 D HA 0.284 4.894 4.640 -0.049 0.000 0.227 180 D C -1.879 174.121 176.300 -0.500 0.000 1.091 180 D CA -2.437 51.329 54.000 -0.390 0.000 0.840 180 D CB 1.742 42.383 40.800 -0.264 0.000 1.060 180 D HN 0.276 nan 8.370 nan 0.000 0.502 181 P HA -0.006 nan 4.420 nan 0.000 0.237 181 P C 1.035 178.392 177.300 0.095 0.000 1.178 181 P CA 0.286 63.443 63.100 0.094 0.000 0.766 181 P CB 0.406 32.145 31.700 0.065 0.000 0.876 182 R N -0.162 120.388 120.500 0.083 0.000 2.193 182 R HA 0.000 4.311 4.340 -0.049 0.000 0.229 182 R C 2.375 178.690 176.300 0.025 0.000 1.110 182 R CA 1.226 57.379 56.100 0.088 0.000 0.988 182 R CB -0.930 29.404 30.300 0.056 0.000 0.871 182 R HN 0.227 nan 8.270 nan 0.000 0.458 183 G N 0.198 108.983 108.800 -0.026 0.000 2.776 183 G HA2 -0.094 3.837 3.960 -0.049 0.000 0.209 183 G HA3 -0.094 3.837 3.960 -0.049 0.000 0.209 183 G C 1.126 176.067 174.900 0.068 0.000 1.145 183 G CA 0.135 45.237 45.100 0.003 0.000 0.791 183 G HN 0.180 nan 8.290 nan 0.000 0.530 184 L N -0.084 121.186 121.223 0.079 0.000 2.640 184 L HA 0.384 4.695 4.340 -0.049 0.000 0.230 184 L C 0.505 177.408 176.870 0.054 0.000 1.123 184 L CA -0.200 54.693 54.840 0.089 0.000 0.900 184 L CB 0.099 42.188 42.059 0.050 0.000 1.146 184 L HN 0.049 nan 8.230 nan 0.000 0.484 185 L N 1.833 123.081 121.223 0.040 0.000 2.350 185 L HA 0.337 4.648 4.340 -0.049 0.000 0.275 185 L C -1.780 175.095 176.870 0.009 0.000 1.099 185 L CA -1.788 53.061 54.840 0.015 0.000 0.808 185 L CB 0.474 42.530 42.059 -0.006 0.000 1.149 185 L HN -0.135 nan 8.230 nan 0.000 0.442 186 P HA 0.115 nan 4.420 nan 0.000 0.277 186 P C 0.140 177.427 177.300 -0.022 0.000 1.276 186 P CA -0.401 62.695 63.100 -0.006 0.000 0.788 186 P CB 1.009 32.702 31.700 -0.012 0.000 1.114 187 E N -0.690 119.495 120.200 -0.026 0.000 2.051 187 E HA -0.077 4.244 4.350 -0.049 0.000 0.192 187 E C 0.782 177.352 176.600 -0.049 0.000 0.991 187 E CA 1.053 57.432 56.400 -0.034 0.000 0.799 187 E CB -0.138 29.542 29.700 -0.033 0.000 0.748 187 E HN 0.339 nan 8.360 nan 0.000 0.449 188 S N -0.292 115.369 115.700 -0.065 0.000 2.554 188 S HA 0.255 4.696 4.470 -0.049 0.000 0.278 188 S C 0.305 174.856 174.600 -0.081 0.000 1.242 188 S CA -0.570 57.578 58.200 -0.087 0.000 1.051 188 S CB 0.694 63.813 63.200 -0.134 0.000 0.986 188 S HN 0.156 nan 8.310 nan 0.000 0.502 189 L N 2.961 124.146 121.223 -0.065 0.000 2.872 189 L HA 0.326 4.636 4.340 -0.049 0.000 0.245 189 L C -0.286 176.611 176.870 0.045 0.000 1.211 189 L CA -0.362 54.463 54.840 -0.024 0.000 1.013 189 L CB -0.107 41.938 42.059 -0.023 0.000 1.326 189 L HN 0.520 nan 8.230 nan 0.000 0.525 190 D N 1.190 121.535 120.400 -0.091 0.000 2.423 190 D HA 0.239 4.850 4.640 -0.049 0.000 0.238 190 D C -0.457 175.760 176.300 -0.139 0.000 1.142 190 D CA 0.728 54.617 54.000 -0.185 0.000 0.884 190 D CB 0.633 41.093 40.800 -0.566 0.000 1.199 190 D HN 0.141 nan 8.370 nan 0.000 0.438 191 Y N -1.706 118.522 120.300 -0.119 0.000 2.609 191 Y HA 0.578 5.099 4.550 -0.049 0.000 0.336 191 Y C -1.495 174.385 175.900 -0.035 0.000 1.129 191 Y CA -1.473 56.569 58.100 -0.097 0.000 1.040 191 Y CB 0.924 39.373 38.460 -0.017 0.000 1.310 191 Y HN 0.243 nan 8.280 nan 0.000 0.460 192 W N 0.989 122.532 121.300 0.404 0.000 2.578 192 W HA 0.650 5.280 4.660 -0.050 0.000 0.346 192 W C -0.662 176.095 176.519 0.397 0.000 1.075 192 W CA -0.759 56.770 57.345 0.308 0.000 1.233 192 W CB 2.283 31.891 29.460 0.247 0.000 1.358 192 W HN 0.722 nan 8.180 nan 0.000 0.574 193 T N 2.212 117.112 114.554 0.577 0.000 2.933 193 T HA 0.623 4.943 4.350 -0.049 0.000 0.305 193 T C -1.743 173.208 174.700 0.418 0.000 1.092 193 T CA -0.260 62.097 62.100 0.428 0.000 1.008 193 T CB 1.240 70.311 68.868 0.339 0.000 1.102 193 T HN 0.326 nan 8.240 nan 0.000 0.469 194 Y N 2.200 122.633 120.300 0.222 0.000 2.624 194 Y HA 0.779 5.299 4.550 -0.050 0.000 0.334 194 Y C -3.283 172.747 175.900 0.217 0.000 1.155 194 Y CA -2.548 55.661 58.100 0.182 0.000 1.046 194 Y CB 0.792 39.342 38.460 0.150 0.000 1.316 194 Y HN 0.393 nan 8.280 nan 0.000 0.457 195 P HA 0.564 nan 4.420 nan 0.000 0.286 195 P C -0.445 176.944 177.300 0.148 0.000 1.269 195 P CA 0.303 63.434 63.100 0.051 0.000 0.787 195 P CB 1.981 33.744 31.700 0.105 0.000 0.920 196 G N 1.285 110.169 108.800 0.140 0.000 2.772 196 G HA2 0.618 4.549 3.960 -0.049 0.000 0.284 196 G HA3 0.618 4.549 3.960 -0.049 0.000 0.284 196 G C -1.138 173.937 174.900 0.292 0.000 1.217 196 G CA -0.380 44.914 45.100 0.325 0.000 0.831 196 G HN 0.656 nan 8.290 nan 0.000 0.523 197 S N -1.365 114.584 115.700 0.415 0.000 2.704 197 S HA 0.748 5.189 4.470 -0.049 0.000 0.296 197 S C -0.381 174.430 174.600 0.352 0.000 1.138 197 S CA -0.754 57.611 58.200 0.276 0.000 0.875 197 S CB 1.224 64.534 63.200 0.184 0.000 1.151 197 S HN 0.651 nan 8.310 nan 0.000 0.500 198 L N 1.385 122.714 121.223 0.177 0.000 2.483 198 L HA 0.251 4.561 4.340 -0.049 0.000 0.275 198 L C 1.642 178.632 176.870 0.200 0.000 1.220 198 L CA 0.126 55.072 54.840 0.176 0.000 0.833 198 L CB 0.586 42.669 42.059 0.041 0.000 1.102 198 L HN 1.093 nan 8.230 nan 0.000 0.490 199 T N -3.847 110.863 114.554 0.260 0.000 3.092 199 T HA 0.113 4.434 4.350 -0.049 0.000 0.258 199 T C 0.449 175.258 174.700 0.183 0.000 1.031 199 T CA -0.026 62.216 62.100 0.237 0.000 0.925 199 T CB -0.210 68.809 68.868 0.251 0.000 1.036 199 T HN 0.708 nan 8.240 nan 0.000 0.544 200 T N -0.529 113.995 114.554 -0.051 0.000 2.924 200 T HA 0.650 4.971 4.350 -0.049 0.000 0.291 200 T C -3.320 170.833 174.700 -0.911 0.000 1.045 200 T CA -2.571 59.174 62.100 -0.592 0.000 1.015 200 T CB 1.491 70.105 68.868 -0.424 0.000 1.103 200 T HN -0.222 nan 8.240 nan 0.000 0.496 201 P HA 0.117 nan 4.420 nan 0.000 0.264 201 P C -1.677 175.002 177.300 -1.035 0.000 1.183 201 P CA -0.952 61.105 63.100 -1.739 0.000 0.763 201 P CB 0.026 30.054 31.700 -2.786 0.000 0.807 202 P HA 0.123 nan 4.420 nan 0.000 0.257 202 P C 0.150 177.196 177.300 -0.423 0.000 1.325 202 P CA 0.114 62.785 63.100 -0.715 0.000 0.850 202 P CB 0.047 31.598 31.700 -0.249 0.000 1.324 203 L N -2.413 118.591 121.223 -0.365 0.000 3.865 203 L HA -0.205 4.106 4.340 -0.049 0.000 0.408 203 L C 0.356 177.196 176.870 -0.050 0.000 1.209 203 L CA 0.075 54.816 54.840 -0.165 0.000 0.940 203 L CB -2.187 39.793 42.059 -0.130 0.000 1.971 203 L HN 0.089 nan 8.230 nan 0.000 0.899 204 L N 0.532 121.717 121.223 -0.063 0.000 2.461 204 L HA 0.054 4.365 4.340 -0.049 0.000 0.272 204 L C 1.236 178.108 176.870 0.002 0.000 1.197 204 L CA 0.319 55.139 54.840 -0.033 0.000 0.836 204 L CB 0.258 42.277 42.059 -0.068 0.000 1.105 204 L HN 0.140 nan 8.230 nan 0.000 0.477 205 E N 1.977 122.185 120.200 0.013 0.000 2.028 205 E HA 0.089 4.409 4.350 -0.049 0.000 0.275 205 E C 0.093 176.700 176.600 0.012 0.000 1.171 205 E CA -0.230 56.194 56.400 0.039 0.000 1.186 205 E CB 0.129 29.860 29.700 0.051 0.000 1.256 205 E HN 0.709 nan 8.360 nan 0.000 0.474 206 C N -1.223 118.071 119.300 -0.009 0.000 3.386 206 C HA 0.415 4.846 4.460 -0.049 0.000 0.279 206 C C 0.352 175.317 174.990 -0.042 0.000 1.508 206 C CA -0.616 58.379 59.018 -0.039 0.000 1.801 206 C CB -0.907 26.779 27.740 -0.090 0.000 2.798 206 C HN 0.138 nan 8.230 nan 0.000 0.605 207 V N 2.111 121.989 119.914 -0.060 0.000 2.417 207 V HA 0.438 4.528 4.120 -0.049 0.000 0.291 207 V C 0.098 176.061 176.094 -0.218 0.000 1.024 207 V CA 0.328 62.508 62.300 -0.200 0.000 0.861 207 V CB 1.741 33.339 31.823 -0.375 0.000 0.985 207 V HN 0.438 nan 8.190 nan 0.000 0.436 208 T N 4.843 119.237 114.554 -0.267 0.000 2.727 208 T HA 0.269 4.589 4.350 -0.049 0.000 0.298 208 T C -0.467 173.976 174.700 -0.429 0.000 0.942 208 T CA 0.016 61.953 62.100 -0.272 0.000 0.997 208 T CB 0.006 68.733 68.868 -0.236 0.000 0.917 208 T HN 0.557 nan 8.240 nan 0.000 0.487 209 W N 3.624 124.703 121.300 -0.367 0.000 2.315 209 W HA 0.561 5.189 4.660 -0.053 0.000 0.316 209 W C -0.008 176.373 176.519 -0.231 0.000 1.211 209 W CA -0.748 56.383 57.345 -0.357 0.000 1.201 209 W CB 0.561 29.646 29.460 -0.625 0.000 1.184 209 W HN 0.458 nan 8.180 nan 0.000 0.544 210 I N 4.525 125.117 120.570 0.038 0.000 2.448 210 I HA 0.219 4.359 4.170 -0.049 0.000 0.281 210 I C -0.888 175.295 176.117 0.109 0.000 1.027 210 I CA -0.854 60.443 61.300 -0.005 0.000 1.111 210 I CB 1.005 38.826 38.000 -0.298 0.000 1.236 210 I HN -0.089 nan 8.210 nan 0.000 0.452 211 V N 6.981 127.039 119.914 0.240 0.000 2.357 211 V HA 0.392 4.482 4.120 -0.049 0.000 0.284 211 V C 0.293 176.547 176.094 0.267 0.000 1.018 211 V CA -0.595 61.821 62.300 0.193 0.000 0.841 211 V CB 1.636 33.560 31.823 0.168 0.000 0.991 211 V HN 0.496 nan 8.190 nan 0.000 0.437 212 L N 4.291 125.573 121.223 0.098 0.000 2.426 212 L HA 0.303 4.614 4.340 -0.049 0.000 0.271 212 L C 1.687 178.612 176.870 0.093 0.000 1.169 212 L CA -0.089 54.784 54.840 0.055 0.000 0.836 212 L CB 0.592 42.646 42.059 -0.007 0.000 1.112 212 L HN 0.701 nan 8.230 nan 0.000 0.465 213 K N 2.320 122.620 120.400 -0.166 0.000 2.057 213 K HA -0.094 4.196 4.320 -0.049 0.000 0.206 213 K C 0.681 177.279 176.600 -0.005 0.000 1.050 213 K CA 0.999 57.130 56.287 -0.260 0.000 0.935 213 K CB 0.235 32.235 32.500 -0.833 0.000 0.715 213 K HN 0.637 nan 8.250 nan 0.000 0.439 214 E N 2.066 122.229 120.200 -0.063 0.000 2.194 214 E HA 0.171 4.491 4.350 -0.049 0.000 0.284 214 E C -2.421 174.202 176.600 0.038 0.000 1.035 214 E CA -2.788 53.601 56.400 -0.019 0.000 0.836 214 E CB 1.067 30.728 29.700 -0.065 0.000 1.070 214 E HN 0.104 nan 8.360 nan 0.000 0.401 215 P HA 0.149 nan 4.420 nan 0.000 0.276 215 P C -0.362 176.969 177.300 0.052 0.000 1.244 215 P CA -0.229 62.894 63.100 0.039 0.000 0.801 215 P CB 0.519 32.200 31.700 -0.032 0.000 1.006 216 I N -2.193 118.419 120.570 0.069 0.000 2.566 216 I HA 0.506 4.646 4.170 -0.049 0.000 0.303 216 I C -0.252 175.916 176.117 0.086 0.000 0.983 216 I CA -0.488 60.856 61.300 0.074 0.000 1.235 216 I CB 1.346 39.397 38.000 0.084 0.000 1.386 216 I HN 0.041 nan 8.210 nan 0.000 0.494 217 S N 4.170 119.912 115.700 0.069 0.000 2.525 217 S HA 0.614 5.054 4.470 -0.049 0.000 0.278 217 S C -0.098 174.528 174.600 0.044 0.000 1.234 217 S CA -0.691 57.545 58.200 0.060 0.000 1.058 217 S CB 1.547 64.774 63.200 0.045 0.000 0.983 217 S HN 0.643 nan 8.310 nan 0.000 0.495 218 V N 0.587 120.515 119.914 0.022 0.000 3.074 218 V HA 0.885 4.976 4.120 -0.049 0.000 0.314 218 V C 0.020 176.088 176.094 -0.044 0.000 1.117 218 V CA -1.154 61.131 62.300 -0.024 0.000 1.014 218 V CB 1.634 33.407 31.823 -0.084 0.000 1.057 218 V HN 0.840 nan 8.190 nan 0.000 0.438 219 S N 0.826 116.486 115.700 -0.067 0.000 2.610 219 S HA 0.314 4.754 4.470 -0.049 0.000 0.273 219 S C 1.416 175.959 174.600 -0.095 0.000 1.274 219 S CA 0.145 58.307 58.200 -0.062 0.000 1.023 219 S CB 1.194 64.364 63.200 -0.051 0.000 0.962 219 S HN 1.943 nan 8.310 nan 0.000 0.523 220 S N 1.303 116.962 115.700 -0.069 0.000 2.387 220 S HA -0.239 4.202 4.470 -0.049 0.000 0.230 220 S C 1.316 175.856 174.600 -0.100 0.000 1.035 220 S CA 1.577 59.733 58.200 -0.074 0.000 1.014 220 S CB -0.877 62.298 63.200 -0.042 0.000 0.836 220 S HN 0.805 nan 8.310 nan 0.000 0.466 221 E N 1.442 121.589 120.200 -0.089 0.000 2.106 221 E HA -0.050 4.271 4.350 -0.049 0.000 0.192 221 E C 2.441 178.956 176.600 -0.142 0.000 0.984 221 E CA 1.282 57.626 56.400 -0.092 0.000 0.806 221 E CB -0.330 29.331 29.700 -0.065 0.000 0.750 221 E HN 0.699 nan 8.360 nan 0.000 0.458 222 Q N -0.030 119.664 119.800 -0.177 0.000 2.020 222 Q HA -0.132 4.179 4.340 -0.049 0.000 0.202 222 Q C 2.247 177.940 176.000 -0.512 0.000 0.982 222 Q CA 1.663 57.303 55.803 -0.273 0.000 0.838 222 Q CB -0.125 28.467 28.738 -0.244 0.000 0.899 222 Q HN 0.186 nan 8.270 nan 0.000 0.423 223 V N 1.273 120.861 119.914 -0.543 0.000 2.594 223 V HA -0.230 3.861 4.120 -0.049 0.000 0.253 223 V C 2.222 178.073 176.094 -0.405 0.000 1.069 223 V CA 1.043 62.926 62.300 -0.696 0.000 1.082 223 V CB -0.513 31.078 31.823 -0.387 0.000 0.680 223 V HN 0.400 nan 8.190 nan 0.000 0.469 224 L N 0.086 121.168 121.223 -0.235 0.000 2.079 224 L HA -0.196 4.115 4.340 -0.049 0.000 0.210 224 L C 2.485 179.284 176.870 -0.118 0.000 1.081 224 L CA 2.043 56.808 54.840 -0.126 0.000 0.752 224 L CB -0.942 41.069 42.059 -0.080 0.000 0.896 224 L HN 0.405 nan 8.230 nan 0.000 0.433 225 K N -1.184 119.124 120.400 -0.153 0.000 2.097 225 K HA -0.173 4.118 4.320 -0.049 0.000 0.206 225 K C 2.012 178.573 176.600 -0.065 0.000 1.049 225 K CA 0.953 57.178 56.287 -0.103 0.000 0.933 225 K CB -0.151 32.287 32.500 -0.103 0.000 0.717 225 K HN 0.082 nan 8.250 nan 0.000 0.442 226 F N 1.568 121.257 119.950 -0.436 0.000 2.126 226 F HA -0.153 4.352 4.527 -0.038 0.000 0.299 226 F C 1.981 177.518 175.800 -0.439 0.000 1.096 226 F CA 1.256 58.816 58.000 -0.733 0.000 1.255 226 F CB -0.692 37.430 39.000 -1.463 0.000 0.997 226 F HN -0.025 nan 8.300 nan 0.000 0.479 227 R N 0.162 120.640 120.500 -0.037 0.000 2.316 227 R HA -0.058 4.252 4.340 -0.049 0.000 0.202 227 R C 1.617 177.973 176.300 0.094 0.000 1.029 227 R CA 0.458 56.653 56.100 0.158 0.000 1.018 227 R CB -0.204 30.181 30.300 0.142 0.000 0.888 227 R HN 0.276 nan 8.270 nan 0.000 0.471 228 K N 0.468 120.883 120.400 0.024 0.000 2.393 228 K HA 0.130 4.420 4.320 -0.049 0.000 0.193 228 K C 0.475 177.070 176.600 -0.009 0.000 1.026 228 K CA 0.115 56.403 56.287 0.002 0.000 1.064 228 K CB 0.286 32.771 32.500 -0.026 0.000 0.833 228 K HN 0.112 nan 8.250 nan 0.000 0.521 229 L N 1.254 122.481 121.223 0.005 0.000 2.472 229 L HA 0.043 4.354 4.340 -0.049 0.000 0.260 229 L C 0.153 177.000 176.870 -0.039 0.000 1.209 229 L CA 0.046 54.882 54.840 -0.007 0.000 0.817 229 L CB 0.240 42.330 42.059 0.052 0.000 1.106 229 L HN 0.101 nan 8.230 nan 0.000 0.479 230 N N -0.379 118.289 118.700 -0.054 0.000 2.314 230 N HA 0.260 4.971 4.740 -0.049 0.000 0.304 230 N C -0.007 175.468 175.510 -0.059 0.000 1.073 230 N CA -0.702 52.308 53.050 -0.065 0.000 0.822 230 N CB 1.639 40.120 38.487 -0.009 0.000 1.280 230 N HN 0.361 nan 8.380 nan 0.000 0.489 231 F N 0.623 120.572 119.950 -0.002 0.000 2.234 231 F HA -0.078 4.398 4.527 -0.085 0.000 0.299 231 F C 1.656 177.393 175.800 -0.104 0.000 1.087 231 F CA 0.461 58.419 58.000 -0.071 0.000 1.340 231 F CB -0.291 38.669 39.000 -0.067 0.000 1.031 231 F HN 0.504 nan 8.300 nan 0.000 0.500 232 N N 0.703 119.480 118.700 0.129 0.000 2.424 232 N HA 0.191 4.902 4.740 -0.049 0.000 0.257 232 N C 0.477 175.992 175.510 0.009 0.000 1.250 232 N CA 0.192 53.269 53.050 0.044 0.000 0.946 232 N CB 0.758 39.273 38.487 0.046 0.000 1.175 232 N HN 0.089 nan 8.380 nan 0.000 0.477 233 G N -0.587 108.208 108.800 -0.009 0.000 2.572 233 G HA2 0.086 4.016 3.960 -0.049 0.000 0.261 233 G HA3 0.086 4.016 3.960 -0.049 0.000 0.261 233 G C -0.276 174.620 174.900 -0.007 0.000 1.197 233 G CA -0.508 44.584 45.100 -0.014 0.000 0.870 233 G HN 0.734 nan 8.290 nan 0.000 0.548 234 E N -0.558 119.636 120.200 -0.011 0.000 2.398 234 E HA 0.266 4.587 4.350 -0.049 0.000 0.263 234 E C 0.664 177.260 176.600 -0.006 0.000 1.046 234 E CA -0.211 56.184 56.400 -0.009 0.000 0.908 234 E CB 0.464 30.156 29.700 -0.012 0.000 0.963 234 E HN 0.429 nan 8.360 nan 0.000 0.431 235 G N 3.894 112.692 108.800 -0.004 0.000 2.448 235 G HA2 0.106 4.037 3.960 -0.049 0.000 0.309 235 G HA3 0.106 4.037 3.960 -0.049 0.000 0.309 235 G C -0.393 174.508 174.900 0.002 0.000 1.027 235 G CA -0.313 44.787 45.100 -0.000 0.000 1.104 235 G HN 0.521 nan 8.290 nan 0.000 0.428 236 E N 2.546 122.748 120.200 0.004 0.000 2.267 236 E HA 0.287 4.607 4.350 -0.049 0.000 0.258 236 E C -2.178 174.430 176.600 0.013 0.000 1.074 236 E CA -1.749 54.655 56.400 0.007 0.000 0.915 236 E CB 0.627 30.331 29.700 0.006 0.000 1.186 236 E HN 0.242 nan 8.360 nan 0.000 0.439 237 P HA -0.087 nan 4.420 nan 0.000 0.265 237 P C -0.823 176.498 177.300 0.035 0.000 1.187 237 P CA 0.427 63.542 63.100 0.024 0.000 0.766 237 P CB 0.341 32.056 31.700 0.025 0.000 0.820 238 E N 2.184 122.405 120.200 0.036 0.000 2.180 238 E HA 0.092 4.412 4.350 -0.049 0.000 0.283 238 E C -0.715 175.926 176.600 0.067 0.000 1.061 238 E CA -0.244 56.182 56.400 0.043 0.000 0.861 238 E CB 0.321 30.040 29.700 0.030 0.000 1.056 238 E HN 0.315 nan 8.360 nan 0.000 0.407 239 E N 4.444 124.702 120.200 0.096 0.000 2.185 239 E HA 0.269 4.589 4.350 -0.049 0.000 0.261 239 E C -0.873 175.803 176.600 0.126 0.000 0.879 239 E CA -0.575 55.919 56.400 0.157 0.000 0.756 239 E CB 1.109 30.957 29.700 0.246 0.000 1.152 239 E HN 0.537 nan 8.360 nan 0.000 0.416 240 L N 3.676 124.949 121.223 0.083 0.000 2.397 240 L HA 0.284 4.595 4.340 -0.049 0.000 0.271 240 L C 0.614 177.338 176.870 -0.244 0.000 1.148 240 L CA -0.033 54.795 54.840 -0.018 0.000 0.825 240 L CB 0.585 42.667 42.059 0.039 0.000 1.117 240 L HN 0.526 nan 8.230 nan 0.000 0.456 241 M N 5.653 124.980 119.600 -0.454 0.000 2.557 241 M HA 0.356 4.807 4.480 -0.049 0.000 0.328 241 M C -0.898 175.223 176.300 -0.298 0.000 1.423 241 M CA -0.387 54.278 55.300 -1.058 0.000 1.418 241 M CB -0.057 32.166 32.600 -0.629 0.000 1.381 241 M HN 0.464 nan 8.290 nan 0.000 0.467 242 V N 0.990 120.746 119.914 -0.263 0.000 3.114 242 V HA 0.571 4.662 4.120 -0.049 0.000 0.308 242 V C -0.411 175.669 176.094 -0.023 0.000 1.168 242 V CA -0.914 61.388 62.300 0.005 0.000 1.015 242 V CB 1.938 33.873 31.823 0.186 0.000 1.050 242 V HN 0.748 nan 8.190 nan 0.000 0.433 243 D N 2.261 122.668 120.400 0.013 0.000 2.699 243 D HA -0.155 4.456 4.640 -0.049 0.000 0.239 243 D C 0.308 176.374 176.300 -0.390 0.000 1.136 243 D CA 1.409 55.427 54.000 0.030 0.000 0.668 243 D CB -0.909 39.919 40.800 0.045 0.000 1.060 243 D HN 1.076 nan 8.370 nan 0.000 0.429 244 N N 0.312 118.711 118.700 -0.500 0.000 2.802 244 N HA 0.046 4.756 4.740 -0.049 0.000 0.288 244 N C -0.084 175.115 175.510 -0.520 0.000 1.268 244 N CA -0.538 51.840 53.050 -1.120 0.000 1.035 244 N CB -0.456 37.523 38.487 -0.846 0.000 1.353 244 N HN 0.436 nan 8.380 nan 0.000 0.522 245 W N -0.618 120.564 121.300 -0.196 0.000 2.761 245 W HA 0.546 5.176 4.660 -0.050 0.000 0.340 245 W C -0.410 176.261 176.519 0.254 0.000 1.072 245 W CA -1.110 56.302 57.345 0.112 0.000 1.215 245 W CB 0.724 30.230 29.460 0.077 0.000 1.420 245 W HN -0.146 nan 8.180 nan 0.000 0.519 246 R N 3.207 123.979 120.500 0.453 0.000 2.349 246 R HA 0.417 4.727 4.340 -0.049 0.000 0.299 246 R C -2.183 174.306 176.300 0.315 0.000 1.027 246 R CA -1.462 54.774 56.100 0.228 0.000 0.958 246 R CB 1.273 31.695 30.300 0.204 0.000 1.047 246 R HN 0.124 nan 8.270 nan 0.000 0.468 247 P HA 0.085 nan 4.420 nan 0.000 0.274 247 P C -1.097 176.257 177.300 0.089 0.000 1.246 247 P CA -0.372 62.886 63.100 0.262 0.000 0.795 247 P CB 0.588 32.389 31.700 0.168 0.000 1.006 248 A N 1.849 124.702 122.820 0.055 0.000 2.540 248 A HA 0.146 4.436 4.320 -0.049 0.000 0.239 248 A C 0.341 177.909 177.584 -0.027 0.000 1.061 248 A CA 0.223 52.246 52.037 -0.023 0.000 0.758 248 A CB -0.492 18.487 19.000 -0.035 0.000 0.991 248 A HN 0.414 nan 8.150 nan 0.000 0.502 249 Q N 0.987 120.760 119.800 -0.045 0.000 2.241 249 Q HA 0.480 4.791 4.340 -0.049 0.000 0.262 249 Q C -2.515 173.461 176.000 -0.040 0.000 1.014 249 Q CA -2.077 53.708 55.803 -0.030 0.000 0.885 249 Q CB 0.274 29.006 28.738 -0.009 0.000 1.311 249 Q HN 0.479 nan 8.270 nan 0.000 0.461 250 P HA 0.001 nan 4.420 nan 0.000 0.268 250 P C 0.498 177.780 177.300 -0.030 0.000 1.204 250 P CA -0.173 62.909 63.100 -0.030 0.000 0.768 250 P CB 0.530 32.219 31.700 -0.019 0.000 0.842 251 L N 3.825 125.020 121.223 -0.046 0.000 2.093 251 L HA -0.091 4.219 4.340 -0.049 0.000 0.208 251 L C 1.038 177.904 176.870 -0.008 0.000 1.085 251 L CA 1.597 56.407 54.840 -0.051 0.000 0.755 251 L CB -0.856 41.158 42.059 -0.076 0.000 0.904 251 L HN 0.438 nan 8.230 nan 0.000 0.435 252 K N -1.140 119.257 120.400 -0.006 0.000 1.898 252 K HA -0.342 3.949 4.320 -0.049 0.000 0.256 252 K C 0.391 176.999 176.600 0.014 0.000 1.652 252 K CA 1.612 57.903 56.287 0.007 0.000 0.589 252 K CB -1.366 31.144 32.500 0.018 0.000 0.785 252 K HN 0.235 nan 8.250 nan 0.000 0.824 253 N N 2.363 121.078 118.700 0.025 0.000 2.906 253 N HA 0.050 4.761 4.740 -0.049 0.000 0.282 253 N C -0.686 174.851 175.510 0.044 0.000 1.293 253 N CA 0.445 53.513 53.050 0.030 0.000 1.059 253 N CB 0.005 38.511 38.487 0.030 0.000 1.388 253 N HN 0.146 nan 8.380 nan 0.000 0.533 254 R N 0.006 120.533 120.500 0.045 0.000 2.750 254 R HA 0.348 4.659 4.340 -0.049 0.000 0.281 254 R C -0.709 175.624 176.300 0.054 0.000 0.972 254 R CA -0.762 55.381 56.100 0.072 0.000 0.912 254 R CB 1.959 32.329 30.300 0.115 0.000 1.187 254 R HN 0.191 nan 8.270 nan 0.000 0.464 255 Q N 2.237 122.083 119.800 0.076 0.000 2.293 255 Q HA 0.414 4.724 4.340 -0.049 0.000 0.261 255 Q C -0.891 175.172 176.000 0.105 0.000 0.960 255 Q CA -0.594 55.248 55.803 0.065 0.000 0.882 255 Q CB 1.435 30.207 28.738 0.056 0.000 1.275 255 Q HN 0.502 nan 8.270 nan 0.000 0.445 256 I N 3.812 124.426 120.570 0.073 0.000 2.395 256 I HA 0.226 4.366 4.170 -0.049 0.000 0.289 256 I C -0.207 175.999 176.117 0.149 0.000 1.023 256 I CA -0.153 61.224 61.300 0.129 0.000 1.350 256 I CB 0.916 38.928 38.000 0.019 0.000 1.409 256 I HN 0.405 nan 8.210 nan 0.000 0.507 257 K N 5.095 125.618 120.400 0.205 0.000 2.156 257 K HA 0.813 5.104 4.320 -0.049 0.000 0.254 257 K C -0.764 175.951 176.600 0.191 0.000 0.950 257 K CA -0.729 55.647 56.287 0.148 0.000 0.849 257 K CB 2.140 34.694 32.500 0.090 0.000 1.100 257 K HN 0.650 nan 8.250 nan 0.000 0.434 258 A N 0.584 123.433 122.820 0.048 0.000 2.350 258 A HA 0.321 4.611 4.320 -0.049 0.000 0.324 258 A C 0.583 178.015 177.584 -0.254 0.000 1.118 258 A CA -0.677 51.261 52.037 -0.166 0.000 0.783 258 A CB 1.088 19.834 19.000 -0.422 0.000 1.236 258 A HN 0.776 nan 8.150 nan 0.000 0.457 259 S N 0.451 115.910 115.700 -0.401 0.000 2.603 259 S HA 0.341 4.781 4.470 -0.049 0.000 0.220 259 S C 0.118 174.768 174.600 0.083 0.000 0.967 259 S CA 0.440 58.431 58.200 -0.349 0.000 0.920 259 S CB -0.839 61.798 63.200 -0.938 0.000 0.773 259 S HN 1.325 nan 8.310 nan 0.000 0.529 260 F N -0.016 119.943 119.950 0.015 0.000 2.662 260 F HA 0.829 5.326 4.527 -0.049 0.000 0.312 260 F C -0.917 174.743 175.800 -0.234 0.000 1.113 260 F CA -1.459 56.486 58.000 -0.092 0.000 0.951 260 F CB 1.073 39.948 39.000 -0.208 0.000 1.344 260 F HN 0.061 nan 8.300 nan 0.000 0.462 261 K N 0.000 120.171 120.400 -0.381 0.000 2.780 261 K HA 0.000 4.291 4.320 -0.049 0.000 0.191 261 K CA 0.000 56.047 56.287 -0.400 0.000 0.838 261 K CB 0.000 32.108 32.500 -0.654 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543