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 2qmx_1_A DATA FIRST_RESID 3 DATA SEQUENCE NWLIAYQGEP GAYSEIAALR FGEPLPCESF DDVFSAVTEQ KADYAVIPIE DATA SEQUENCE NSLGGSIHQN YDLLLRRPVV ILAETFVKVE HCLLGLPGAS VETATKAXSH DATA SEQUENCE PQALVQCHNF FATHPQIRAE AAYDTAGSAK XVAESRDKSA LAIASKRAGE DATA SEQUENCE LYGLDILKEN LADEEWNITR FFCIAHENNP DISHLKVRPD VARQKTSIVF DATA SEQUENCE ALPNEQGSLF RALATFALRG IDLTKIESRP SRKKAFEYLF YADFIGHRED DATA SEQUENCE QNVHNALENL REFATXVKVL GSYGVVNP 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 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.216 175.510 -0.490 0.000 1.280 3 N CA 0.000 52.791 53.050 -0.432 0.000 0.885 3 N CB 0.000 38.363 38.487 -0.207 0.000 1.341 4 W N 0.926 122.283 121.300 0.095 0.000 3.102 4 W HA 0.260 4.909 4.660 -0.018 0.000 0.401 4 W C -0.120 176.510 176.519 0.184 0.000 1.070 4 W CA -0.235 57.220 57.345 0.183 0.000 1.921 4 W CB 0.339 29.854 29.460 0.091 0.000 1.118 4 W HN 0.228 nan 8.180 nan 0.000 0.647 5 L N 1.718 123.111 121.223 0.282 0.000 2.380 5 L HA 0.233 4.562 4.340 -0.019 0.000 0.273 5 L C 0.261 177.276 176.870 0.241 0.000 1.138 5 L CA -0.322 54.650 54.840 0.221 0.000 0.832 5 L CB 0.502 42.641 42.059 0.134 0.000 1.124 5 L HN -0.140 nan 8.230 nan 0.000 0.454 6 I N 3.606 124.309 120.570 0.221 0.000 2.405 6 I HA 0.342 4.501 4.170 -0.019 0.000 0.280 6 I C 0.494 176.728 176.117 0.194 0.000 1.027 6 I CA -0.778 60.642 61.300 0.200 0.000 1.161 6 I CB 0.840 38.940 38.000 0.166 0.000 1.300 6 I HN 0.591 nan 8.210 nan 0.000 0.463 7 A N 7.671 130.571 122.820 0.134 0.000 2.540 7 A HA 0.361 4.670 4.320 -0.019 0.000 0.239 7 A C -0.575 177.131 177.584 0.204 0.000 1.061 7 A CA 0.531 52.636 52.037 0.115 0.000 0.758 7 A CB -0.095 18.925 19.000 0.033 0.000 0.991 7 A HN 0.722 nan 8.150 nan 0.000 0.502 8 Y N -0.311 120.010 120.300 0.034 0.000 2.625 8 Y HA 0.603 5.142 4.550 -0.019 0.000 0.338 8 Y C -0.572 175.385 175.900 0.095 0.000 1.123 8 Y CA -1.363 56.773 58.100 0.059 0.000 1.046 8 Y CB 1.134 39.612 38.460 0.030 0.000 1.299 8 Y HN 0.521 nan 8.280 nan 0.000 0.464 9 Q N 2.162 122.041 119.800 0.131 0.000 2.314 9 Q HA 0.563 4.892 4.340 -0.019 0.000 0.257 9 Q C 0.015 176.071 176.000 0.093 0.000 0.975 9 Q CA 1.002 56.823 55.803 0.031 0.000 0.933 9 Q CB 0.607 29.441 28.738 0.160 0.000 1.195 9 Q HN 1.236 nan 8.270 nan 0.000 0.426 10 G N 3.648 112.394 108.800 -0.089 0.000 2.270 10 G HA2 -0.054 3.895 3.960 -0.019 0.000 0.268 10 G HA3 -0.054 3.895 3.960 -0.019 0.000 0.268 10 G C -1.365 173.572 174.900 0.062 0.000 1.312 10 G CA -0.111 45.058 45.100 0.114 0.000 1.050 10 G HN 0.667 nan 8.290 nan 0.000 0.474 11 E N -0.740 119.615 120.200 0.259 0.000 2.423 11 E HA 0.737 5.076 4.350 -0.019 0.000 0.269 11 E C -3.040 173.747 176.600 0.312 0.000 0.948 11 E CA -2.120 54.424 56.400 0.241 0.000 0.802 11 E CB 2.298 32.097 29.700 0.164 0.000 1.339 11 E HN 0.362 nan 8.360 nan 0.000 0.445 12 P HA 0.083 nan 4.420 nan 0.000 0.265 12 P C 0.484 177.861 177.300 0.128 0.000 1.193 12 P CA 1.728 64.919 63.100 0.152 0.000 0.765 12 P CB 0.604 32.353 31.700 0.082 0.000 0.823 13 G N 1.643 110.452 108.800 0.015 0.000 2.241 13 G HA2 -0.214 3.734 3.960 -0.019 0.000 0.244 13 G HA3 -0.214 3.734 3.960 -0.019 0.000 0.244 13 G C 0.505 175.318 174.900 -0.144 0.000 0.998 13 G CA -0.004 45.071 45.100 -0.042 0.000 0.621 13 G HN 0.850 nan 8.290 nan 0.000 0.519 14 A N -0.344 122.443 122.820 -0.055 0.000 2.520 14 A HA 0.537 4.846 4.320 -0.019 0.000 0.235 14 A C 1.003 178.500 177.584 -0.145 0.000 1.065 14 A CA 1.067 53.076 52.037 -0.047 0.000 0.764 14 A CB 0.078 19.178 19.000 0.167 0.000 1.002 14 A HN 0.694 nan 8.150 nan 0.000 0.502 15 Y N 1.684 122.024 120.300 0.066 0.000 2.207 15 Y HA -0.215 4.324 4.550 -0.018 0.000 0.287 15 Y C 2.878 178.746 175.900 -0.053 0.000 1.156 15 Y CA 2.160 60.292 58.100 0.053 0.000 1.182 15 Y CB -0.293 38.254 38.460 0.144 0.000 0.979 15 Y HN 0.676 nan 8.280 nan 0.000 0.521 16 S N -0.288 115.507 115.700 0.159 0.000 2.392 16 S HA -0.282 4.177 4.470 -0.019 0.000 0.232 16 S C 2.016 176.313 174.600 -0.504 0.000 1.041 16 S CA 1.636 59.770 58.200 -0.111 0.000 1.026 16 S CB -0.286 63.097 63.200 0.306 0.000 0.845 16 S HN 0.527 nan 8.310 nan 0.000 0.465 17 E N 0.286 120.109 120.200 -0.629 0.000 2.046 17 E HA -0.127 4.212 4.350 -0.019 0.000 0.190 17 E C 1.968 178.283 176.600 -0.474 0.000 0.982 17 E CA 0.929 56.790 56.400 -0.898 0.000 0.800 17 E CB -0.124 29.193 29.700 -0.639 0.000 0.756 17 E HN 0.337 nan 8.360 nan 0.000 0.449 18 I N 1.729 122.109 120.570 -0.316 0.000 2.185 18 I HA -0.320 3.838 4.170 -0.019 0.000 0.246 18 I C 2.463 178.433 176.117 -0.246 0.000 1.088 18 I CA 1.748 62.921 61.300 -0.212 0.000 1.347 18 I CB -0.761 37.185 38.000 -0.091 0.000 1.041 18 I HN 0.137 nan 8.210 nan 0.000 0.415 19 A N -0.206 122.390 122.820 -0.373 0.000 1.930 19 A HA -0.014 4.295 4.320 -0.019 0.000 0.217 19 A C 2.487 179.957 177.584 -0.190 0.000 1.175 19 A CA 1.640 53.435 52.037 -0.404 0.000 0.627 19 A CB -1.002 17.398 19.000 -0.999 0.000 0.815 19 A HN 0.406 nan 8.150 nan 0.000 0.443 20 A N -0.274 122.399 122.820 -0.246 0.000 1.968 20 A HA 0.043 4.352 4.320 -0.019 0.000 0.217 20 A C 2.066 179.635 177.584 -0.025 0.000 1.169 20 A CA 1.186 53.190 52.037 -0.055 0.000 0.638 20 A CB -0.586 18.333 19.000 -0.135 0.000 0.812 20 A HN 0.453 nan 8.150 nan 0.000 0.446 21 L N -0.333 120.808 121.223 -0.138 0.000 2.137 21 L HA -0.253 4.075 4.340 -0.019 0.000 0.213 21 L C 2.640 179.414 176.870 -0.161 0.000 1.085 21 L CA 1.318 56.083 54.840 -0.126 0.000 0.760 21 L CB -0.429 41.543 42.059 -0.144 0.000 0.893 21 L HN 0.420 nan 8.230 nan 0.000 0.434 22 R N -0.916 119.423 120.500 -0.268 0.000 2.189 22 R HA -0.074 4.255 4.340 -0.019 0.000 0.218 22 R C 1.803 177.695 176.300 -0.681 0.000 1.074 22 R CA 1.141 56.946 56.100 -0.492 0.000 0.991 22 R CB -0.273 29.631 30.300 -0.660 0.000 0.883 22 R HN 0.357 nan 8.270 nan 0.000 0.457 23 F N -0.384 119.496 119.950 -0.116 0.000 2.559 23 F HA 0.340 4.856 4.527 -0.019 0.000 0.286 23 F C 1.542 177.286 175.800 -0.092 0.000 1.108 23 F CA 0.486 58.409 58.000 -0.129 0.000 1.436 23 F CB 0.394 39.290 39.000 -0.173 0.000 1.130 23 F HN 0.131 nan 8.300 nan 0.000 0.584 24 G N -0.502 108.366 108.800 0.113 0.000 2.498 24 G HA2 0.220 4.168 3.960 -0.019 0.000 0.181 24 G HA3 0.220 4.168 3.960 -0.019 0.000 0.181 24 G C -1.577 173.380 174.900 0.096 0.000 1.169 24 G CA -0.789 44.382 45.100 0.118 0.000 0.992 24 G HN -0.164 nan 8.290 nan 0.000 0.490 25 E N 2.102 122.391 120.200 0.149 0.000 2.089 25 E HA 0.570 4.908 4.350 -0.019 0.000 0.284 25 E C -2.382 174.301 176.600 0.139 0.000 1.023 25 E CA -1.780 54.691 56.400 0.118 0.000 0.819 25 E CB 1.569 31.349 29.700 0.132 0.000 1.076 25 E HN 0.127 nan 8.360 nan 0.000 0.396 26 P HA 0.071 nan 4.420 nan 0.000 0.276 26 P C -1.061 176.396 177.300 0.262 0.000 1.235 26 P CA -0.482 62.736 63.100 0.196 0.000 0.772 26 P CB 0.538 32.287 31.700 0.082 0.000 0.871 27 L N 6.846 128.229 121.223 0.266 0.000 2.276 27 L HA 0.527 4.856 4.340 -0.019 0.000 0.286 27 L C -2.472 174.413 176.870 0.025 0.000 1.024 27 L CA -2.583 52.342 54.840 0.142 0.000 0.826 27 L CB 0.985 43.095 42.059 0.084 0.000 1.211 27 L HN 0.222 nan 8.230 nan 0.000 0.422 28 P HA 0.290 nan 4.420 nan 0.000 0.277 28 P C -1.169 175.906 177.300 -0.375 0.000 1.240 28 P CA -0.403 62.287 63.100 -0.683 0.000 0.798 28 P CB 1.373 32.840 31.700 -0.388 0.000 0.979 29 C N 1.322 120.370 119.300 -0.421 0.000 2.898 29 C HA 0.276 4.725 4.460 -0.019 0.000 0.304 29 C C 1.993 176.900 174.990 -0.137 0.000 1.237 29 C CA -0.139 58.766 59.018 -0.189 0.000 1.529 29 C CB 1.440 29.115 27.740 -0.109 0.000 2.021 29 C HN 0.650 nan 8.230 nan 0.000 0.474 30 E N 1.119 121.275 120.200 -0.074 0.000 2.106 30 E HA -0.062 4.277 4.350 -0.019 0.000 0.192 30 E C 0.826 177.391 176.600 -0.058 0.000 0.984 30 E CA 1.378 57.746 56.400 -0.052 0.000 0.806 30 E CB 0.294 29.973 29.700 -0.036 0.000 0.750 30 E HN 0.837 nan 8.360 nan 0.000 0.458 31 S N -2.504 113.169 115.700 -0.044 0.000 2.705 31 S HA 0.287 4.746 4.470 -0.019 0.000 0.280 31 S C 0.287 174.943 174.600 0.093 0.000 1.174 31 S CA -0.829 57.326 58.200 -0.075 0.000 0.823 31 S CB 0.225 63.398 63.200 -0.045 0.000 1.162 31 S HN -0.038 nan 8.310 nan 0.000 0.487 32 F N 1.654 121.669 119.950 0.108 0.000 2.075 32 F HA 0.021 4.537 4.527 -0.018 0.000 0.297 32 F C 2.408 178.363 175.800 0.257 0.000 1.113 32 F CA 1.541 59.655 58.000 0.190 0.000 1.218 32 F CB -1.212 37.883 39.000 0.159 0.000 0.984 32 F HN 0.857 nan 8.300 nan 0.000 0.472 33 D N -0.063 120.546 120.400 0.349 0.000 2.106 33 D HA -0.213 4.416 4.640 -0.019 0.000 0.191 33 D C 1.729 178.152 176.300 0.205 0.000 0.997 33 D CA 1.789 55.910 54.000 0.202 0.000 0.834 33 D CB -0.155 40.709 40.800 0.107 0.000 0.956 33 D HN 0.047 nan 8.370 nan 0.000 0.448 34 D N -0.814 119.677 120.400 0.152 0.000 2.158 34 D HA -0.132 4.496 4.640 -0.019 0.000 0.197 34 D C 2.153 178.531 176.300 0.129 0.000 0.995 34 D CA 0.616 54.682 54.000 0.110 0.000 0.846 34 D CB -0.172 40.658 40.800 0.051 0.000 0.941 34 D HN 0.162 nan 8.370 nan 0.000 0.456 35 V N 0.074 120.099 119.914 0.186 0.000 2.270 35 V HA -0.211 3.898 4.120 -0.019 0.000 0.245 35 V C 2.026 178.167 176.094 0.078 0.000 1.043 35 V CA 1.220 63.591 62.300 0.118 0.000 1.014 35 V CB -0.607 31.299 31.823 0.139 0.000 0.645 35 V HN 0.109 nan 8.190 nan 0.000 0.447 36 F N 1.001 120.985 119.950 0.057 0.000 2.192 36 F HA -0.182 4.334 4.527 -0.019 0.000 0.301 36 F C 2.596 178.409 175.800 0.021 0.000 1.079 36 F CA 1.838 59.853 58.000 0.026 0.000 1.303 36 F CB -0.692 38.317 39.000 0.016 0.000 1.024 36 F HN 0.080 nan 8.300 nan 0.000 0.494 37 S N -0.461 115.364 115.700 0.207 0.000 2.436 37 S HA 0.014 4.473 4.470 -0.019 0.000 0.228 37 S C 2.320 176.963 174.600 0.072 0.000 1.014 37 S CA 0.602 58.875 58.200 0.121 0.000 0.950 37 S CB -0.460 62.798 63.200 0.096 0.000 0.784 37 S HN 0.349 nan 8.310 nan 0.000 0.504 38 A N 1.438 124.290 122.820 0.055 0.000 1.940 38 A HA -0.057 4.252 4.320 -0.019 0.000 0.219 38 A C 2.259 179.848 177.584 0.009 0.000 1.176 38 A CA 1.530 53.581 52.037 0.023 0.000 0.631 38 A CB -0.789 18.220 19.000 0.015 0.000 0.814 38 A HN 0.352 nan 8.150 nan 0.000 0.446 39 V N -0.663 119.257 119.914 0.011 0.000 2.255 39 V HA -0.196 3.912 4.120 -0.019 0.000 0.243 39 V C 2.682 178.815 176.094 0.064 0.000 1.038 39 V CA 2.345 64.646 62.300 0.001 0.000 1.008 39 V CB -1.491 30.311 31.823 -0.035 0.000 0.645 39 V HN 0.571 nan 8.190 nan 0.000 0.449 40 T N 1.321 115.939 114.554 0.108 0.000 2.592 40 T HA -0.272 4.067 4.350 -0.019 0.000 0.267 40 T C 1.489 176.243 174.700 0.090 0.000 1.060 40 T CA 2.118 64.308 62.100 0.150 0.000 1.167 40 T CB -0.447 68.492 68.868 0.118 0.000 0.863 40 T HN 0.821 nan 8.240 nan 0.000 0.431 41 E N 1.451 121.680 120.200 0.049 0.000 2.437 41 E HA 0.042 4.381 4.350 -0.019 0.000 0.189 41 E C 0.137 176.731 176.600 -0.009 0.000 1.054 41 E CA 0.063 56.474 56.400 0.018 0.000 0.874 41 E CB -0.199 29.513 29.700 0.019 0.000 1.011 41 E HN 0.582 nan 8.360 nan 0.000 0.474 42 Q N -0.070 119.718 119.800 -0.020 0.000 2.506 42 Q HA -0.191 4.138 4.340 -0.019 0.000 0.268 42 Q C 0.717 176.687 176.000 -0.050 0.000 1.002 42 Q CA 1.031 56.800 55.803 -0.056 0.000 1.052 42 Q CB -1.465 27.227 28.738 -0.076 0.000 1.383 42 Q HN 0.251 nan 8.270 nan 0.000 0.537 43 K N -0.077 120.306 120.400 -0.029 0.000 2.097 43 K HA 0.126 4.435 4.320 -0.019 0.000 0.205 43 K C 0.586 177.170 176.600 -0.027 0.000 1.050 43 K CA 1.271 57.547 56.287 -0.019 0.000 0.938 43 K CB 0.325 32.823 32.500 -0.003 0.000 0.718 43 K HN 0.328 nan 8.250 nan 0.000 0.442 44 A N 0.283 123.077 122.820 -0.044 0.000 2.455 44 A HA 0.257 4.566 4.320 -0.019 0.000 0.300 44 A C -0.713 176.782 177.584 -0.149 0.000 1.040 44 A CA -0.745 51.257 52.037 -0.059 0.000 0.697 44 A CB 1.362 20.359 19.000 -0.005 0.000 1.265 44 A HN -0.063 nan 8.150 nan 0.000 0.407 45 D N 0.056 120.288 120.400 -0.280 0.000 2.224 45 D HA 0.067 4.696 4.640 -0.019 0.000 0.205 45 D C -0.194 175.695 176.300 -0.685 0.000 0.965 45 D CA 2.072 55.721 54.000 -0.586 0.000 0.852 45 D CB 0.011 40.237 40.800 -0.956 0.000 0.947 45 D HN 0.611 nan 8.370 nan 0.000 0.494 46 Y N -1.191 119.075 120.300 -0.055 0.000 2.665 46 Y HA 0.665 5.204 4.550 -0.019 0.000 0.336 46 Y C -0.191 175.646 175.900 -0.105 0.000 1.085 46 Y CA -1.382 56.662 58.100 -0.093 0.000 1.096 46 Y CB 1.857 40.267 38.460 -0.084 0.000 1.301 46 Y HN -0.214 nan 8.280 nan 0.000 0.493 47 A N 0.020 122.851 122.820 0.018 0.000 2.590 47 A HA 0.683 4.992 4.320 -0.019 0.000 0.294 47 A C -2.359 175.121 177.584 -0.173 0.000 1.046 47 A CA -0.626 51.367 52.037 -0.074 0.000 0.684 47 A CB 1.044 19.941 19.000 -0.171 0.000 1.279 47 A HN 0.432 nan 8.150 nan 0.000 0.415 48 V N 3.304 123.142 119.914 -0.127 0.000 2.444 48 V HA 0.606 4.715 4.120 -0.019 0.000 0.294 48 V C -0.577 175.510 176.094 -0.012 0.000 1.022 48 V CA -0.478 61.733 62.300 -0.148 0.000 0.850 48 V CB 1.524 33.239 31.823 -0.181 0.000 0.992 48 V HN 0.936 nan 8.190 nan 0.000 0.426 49 I N 4.196 124.760 120.570 -0.010 0.000 2.474 49 I HA 0.719 4.878 4.170 -0.019 0.000 0.294 49 I C -2.903 173.193 176.117 -0.035 0.000 1.005 49 I CA -2.924 58.371 61.300 -0.008 0.000 1.113 49 I CB 2.159 40.035 38.000 -0.208 0.000 1.289 49 I HN 0.306 nan 8.210 nan 0.000 0.436 50 P HA 0.253 nan 4.420 nan 0.000 0.276 50 P C 0.114 177.029 177.300 -0.642 0.000 1.235 50 P CA -0.058 62.640 63.100 -0.670 0.000 0.772 50 P CB 1.991 33.370 31.700 -0.535 0.000 0.871 51 I N 2.209 122.318 120.570 -0.767 0.000 3.883 51 I HA 0.187 4.346 4.170 -0.019 0.000 0.305 51 I C 0.422 176.222 176.117 -0.530 0.000 1.247 51 I CA 0.751 61.594 61.300 -0.761 0.000 1.350 51 I CB 0.338 37.657 38.000 -1.134 0.000 1.194 51 I HN 0.376 nan 8.210 nan 0.000 0.441 52 E N 0.021 119.930 120.200 -0.485 0.000 2.407 52 E HA 0.317 4.655 4.350 -0.019 0.000 0.279 52 E C -1.122 175.280 176.600 -0.330 0.000 1.012 52 E CA -0.778 55.442 56.400 -0.300 0.000 0.800 52 E CB 1.623 31.211 29.700 -0.187 0.000 1.276 52 E HN -0.018 nan 8.360 nan 0.000 0.452 53 N N 0.789 119.347 118.700 -0.237 0.000 2.310 53 N HA 0.062 4.790 4.740 -0.019 0.000 0.292 53 N C 0.509 175.916 175.510 -0.172 0.000 1.049 53 N CA 0.006 52.916 53.050 -0.234 0.000 0.849 53 N CB 2.017 40.376 38.487 -0.213 0.000 1.532 53 N HN 0.553 nan 8.380 nan 0.000 0.479 54 S N 3.019 118.584 115.700 -0.225 0.000 2.423 54 S HA -0.170 4.289 4.470 -0.019 0.000 0.238 54 S C 1.478 176.055 174.600 -0.038 0.000 1.028 54 S CA 0.994 59.074 58.200 -0.201 0.000 1.000 54 S CB -0.052 62.863 63.200 -0.476 0.000 0.797 54 S HN 0.540 nan 8.310 nan 0.000 0.487 55 L N 0.725 121.916 121.223 -0.052 0.000 2.316 55 L HA 0.456 4.785 4.340 -0.019 0.000 0.207 55 L C 1.940 178.804 176.870 -0.010 0.000 1.070 55 L CA 1.049 55.888 54.840 -0.002 0.000 0.820 55 L CB -1.086 40.966 42.059 -0.011 0.000 0.992 55 L HN 0.469 nan 8.230 nan 0.000 0.466 56 G N -1.493 107.281 108.800 -0.043 0.000 2.829 56 G HA2 0.506 4.455 3.960 -0.019 0.000 0.173 56 G HA3 0.506 4.455 3.960 -0.019 0.000 0.173 56 G C 0.047 174.919 174.900 -0.048 0.000 1.476 56 G CA 0.160 45.234 45.100 -0.044 0.000 1.072 56 G HN 0.355 nan 8.290 nan 0.000 0.577 57 G N -1.331 107.426 108.800 -0.071 0.000 3.209 57 G HA2 0.468 4.417 3.960 -0.019 0.000 0.236 57 G HA3 0.468 4.417 3.960 -0.019 0.000 0.236 57 G C -0.320 174.527 174.900 -0.087 0.000 1.329 57 G CA -0.166 44.894 45.100 -0.066 0.000 1.015 57 G HN 0.614 nan 8.290 nan 0.000 0.571 58 S N -0.441 115.235 115.700 -0.040 0.000 2.549 58 S HA 0.139 4.597 4.470 -0.019 0.000 0.286 58 S C 0.339 174.871 174.600 -0.113 0.000 1.314 58 S CA 0.040 58.254 58.200 0.023 0.000 1.062 58 S CB 0.212 63.594 63.200 0.304 0.000 0.865 58 S HN 0.315 nan 8.310 nan 0.000 0.498 59 I N 3.847 124.342 120.570 -0.126 0.000 2.256 59 I HA 0.153 4.312 4.170 -0.019 0.000 0.294 59 I C 1.171 177.298 176.117 0.016 0.000 1.127 59 I CA -0.173 61.039 61.300 -0.148 0.000 1.247 59 I CB -0.008 37.839 38.000 -0.255 0.000 1.460 59 I HN 0.826 nan 8.210 nan 0.000 0.511 60 H N 3.151 122.292 119.070 0.118 0.000 2.456 60 H HA -0.203 4.342 4.556 -0.018 0.000 0.296 60 H C 2.143 177.536 175.328 0.108 0.000 1.079 60 H CA 0.990 57.168 56.048 0.217 0.000 1.322 60 H CB 0.313 30.192 29.762 0.195 0.000 1.388 60 H HN 0.668 nan 8.280 nan 0.000 0.538 61 Q N 1.089 120.976 119.800 0.145 0.000 2.096 61 Q HA -0.196 4.133 4.340 -0.019 0.000 0.204 61 Q C 1.561 177.517 176.000 -0.074 0.000 0.982 61 Q CA 1.740 57.574 55.803 0.051 0.000 0.850 61 Q CB 0.137 28.938 28.738 0.105 0.000 0.901 61 Q HN 0.367 nan 8.270 nan 0.000 0.422 62 N N -0.662 117.927 118.700 -0.185 0.000 2.148 62 N HA -0.105 4.624 4.740 -0.019 0.000 0.186 62 N C 1.450 176.840 175.510 -0.199 0.000 1.031 62 N CA 1.266 54.159 53.050 -0.261 0.000 0.848 62 N CB -0.632 37.585 38.487 -0.450 0.000 1.005 62 N HN 0.301 nan 8.380 nan 0.000 0.427 63 Y N 2.083 122.317 120.300 -0.111 0.000 2.096 63 Y HA -0.236 4.304 4.550 -0.016 0.000 0.278 63 Y C 2.015 177.872 175.900 -0.072 0.000 1.192 63 Y CA 1.365 59.382 58.100 -0.137 0.000 1.143 63 Y CB -0.655 37.614 38.460 -0.318 0.000 0.963 63 Y HN 0.142 nan 8.280 nan 0.000 0.505 64 D N -0.752 119.709 120.400 0.102 0.000 2.178 64 D HA -0.123 4.506 4.640 -0.019 0.000 0.201 64 D C 2.115 178.350 176.300 -0.110 0.000 0.980 64 D CA 0.876 54.884 54.000 0.015 0.000 0.842 64 D CB -0.206 40.592 40.800 -0.004 0.000 0.948 64 D HN 0.216 nan 8.370 nan 0.000 0.472 65 L N 0.430 121.485 121.223 -0.280 0.000 2.109 65 L HA -0.074 4.255 4.340 -0.019 0.000 0.207 65 L C 2.210 178.849 176.870 -0.384 0.000 1.086 65 L CA 0.781 55.231 54.840 -0.650 0.000 0.760 65 L CB -0.875 40.227 42.059 -1.595 0.000 0.910 65 L HN 0.049 nan 8.230 nan 0.000 0.437 66 L N -1.066 120.118 121.223 -0.065 0.000 2.046 66 L HA -0.182 4.147 4.340 -0.019 0.000 0.208 66 L C 2.406 179.321 176.870 0.076 0.000 1.077 66 L CA 1.411 56.341 54.840 0.149 0.000 0.747 66 L CB -1.105 41.038 42.059 0.141 0.000 0.896 66 L HN 0.187 nan 8.230 nan 0.000 0.432 67 L N -0.576 120.684 121.223 0.062 0.000 1.989 67 L HA -0.253 4.076 4.340 -0.019 0.000 0.211 67 L C 2.602 179.479 176.870 0.013 0.000 1.071 67 L CA 1.826 56.699 54.840 0.055 0.000 0.749 67 L CB -0.332 41.770 42.059 0.071 0.000 0.890 67 L HN 0.306 nan 8.230 nan 0.000 0.431 68 R N -1.368 119.112 120.500 -0.033 0.000 2.210 68 R HA 0.009 4.338 4.340 -0.019 0.000 0.203 68 R C 0.282 176.558 176.300 -0.040 0.000 1.010 68 R CA -0.159 55.916 56.100 -0.041 0.000 1.008 68 R CB 0.155 30.415 30.300 -0.067 0.000 0.923 68 R HN 0.094 nan 8.270 nan 0.000 0.469 69 R N 1.400 121.877 120.500 -0.038 0.000 2.357 69 R HA 0.147 4.476 4.340 -0.019 0.000 0.296 69 R C -2.270 174.014 176.300 -0.026 0.000 1.052 69 R CA -2.939 53.166 56.100 0.007 0.000 0.988 69 R CB 0.273 30.665 30.300 0.154 0.000 1.025 69 R HN -0.042 nan 8.270 nan 0.000 0.469 70 P HA 0.053 nan 4.420 nan 0.000 0.241 70 P C -0.654 176.411 177.300 -0.391 0.000 1.760 70 P CA 0.252 63.205 63.100 -0.245 0.000 1.081 70 P CB 0.356 31.874 31.700 -0.305 0.000 1.975 71 V N 2.456 122.267 119.914 -0.172 0.000 3.141 71 V HA 0.590 4.699 4.120 -0.019 0.000 0.312 71 V C -0.521 175.521 176.094 -0.085 0.000 1.157 71 V CA -1.009 61.216 62.300 -0.124 0.000 1.041 71 V CB 3.241 35.071 31.823 0.011 0.000 1.071 71 V HN 0.100 nan 8.190 nan 0.000 0.441 72 V N 3.656 123.518 119.914 -0.086 0.000 2.817 72 V HA 0.557 4.666 4.120 -0.019 0.000 0.303 72 V C -0.750 175.262 176.094 -0.136 0.000 1.151 72 V CA -0.617 61.633 62.300 -0.083 0.000 0.929 72 V CB 1.921 33.720 31.823 -0.039 0.000 1.030 72 V HN 0.847 nan 8.190 nan 0.000 0.427 73 I N 6.407 126.845 120.570 -0.221 0.000 2.556 73 I HA 0.302 4.461 4.170 -0.019 0.000 0.284 73 I C 0.107 176.119 176.117 -0.175 0.000 1.114 73 I CA 0.527 61.615 61.300 -0.354 0.000 1.418 73 I CB 0.780 38.240 38.000 -0.899 0.000 1.394 73 I HN 0.713 nan 8.210 nan 0.000 0.552 74 L N 7.087 128.205 121.223 -0.174 0.000 2.672 74 L HA 0.583 4.912 4.340 -0.019 0.000 0.236 74 L C 0.584 177.456 176.870 0.003 0.000 1.092 74 L CA 0.237 55.052 54.840 -0.042 0.000 0.887 74 L CB 0.071 42.104 42.059 -0.044 0.000 1.168 74 L HN 0.855 nan 8.230 nan 0.000 0.502 75 A N 0.625 123.371 122.820 -0.123 0.000 2.597 75 A HA 0.517 4.826 4.320 -0.019 0.000 0.292 75 A C -1.420 176.128 177.584 -0.060 0.000 1.057 75 A CA -0.628 51.440 52.037 0.052 0.000 0.674 75 A CB 1.172 20.318 19.000 0.243 0.000 1.278 75 A HN 0.115 nan 8.150 nan 0.000 0.416 76 E N 0.261 120.540 120.200 0.132 0.000 2.227 76 E HA 0.771 5.110 4.350 -0.019 0.000 0.268 76 E C -0.653 176.038 176.600 0.152 0.000 0.907 76 E CA -0.710 55.738 56.400 0.081 0.000 0.786 76 E CB 2.219 31.972 29.700 0.088 0.000 1.191 76 E HN 0.547 nan 8.360 nan 0.000 0.411 77 T N 1.323 115.891 114.554 0.023 0.000 2.896 77 T HA 0.570 4.908 4.350 -0.019 0.000 0.297 77 T C -1.843 172.698 174.700 -0.265 0.000 1.108 77 T CA -0.658 61.451 62.100 0.015 0.000 1.004 77 T CB 0.744 69.694 68.868 0.136 0.000 1.159 77 T HN 0.406 nan 8.240 nan 0.000 0.499 78 F N 2.430 122.444 119.950 0.107 0.000 2.445 78 F HA 0.576 5.091 4.527 -0.019 0.000 0.348 78 F C -0.170 175.663 175.800 0.055 0.000 1.125 78 F CA -0.781 57.246 58.000 0.045 0.000 0.983 78 F CB 1.851 40.835 39.000 -0.028 0.000 1.198 78 F HN 0.199 nan 8.300 nan 0.000 0.436 79 V N 3.753 123.804 119.914 0.228 0.000 2.370 79 V HA 0.277 4.386 4.120 -0.019 0.000 0.283 79 V C 0.041 176.157 176.094 0.036 0.000 1.023 79 V CA -1.234 61.175 62.300 0.181 0.000 0.857 79 V CB 1.540 33.557 31.823 0.324 0.000 0.985 79 V HN 0.594 nan 8.190 nan 0.000 0.443 80 K N 4.420 124.822 120.400 0.003 0.000 2.292 80 K HA 0.299 4.608 4.320 -0.019 0.000 0.290 80 K C -0.537 175.955 176.600 -0.180 0.000 1.083 80 K CA -0.412 55.821 56.287 -0.090 0.000 0.918 80 K CB 0.786 33.261 32.500 -0.041 0.000 1.089 80 K HN 0.548 nan 8.250 nan 0.000 0.473 81 V N 6.309 125.989 119.914 -0.390 0.000 2.359 81 V HA -0.027 4.082 4.120 -0.019 0.000 0.248 81 V C -0.049 175.734 176.094 -0.518 0.000 1.091 81 V CA 0.084 61.911 62.300 -0.788 0.000 1.103 81 V CB -0.582 30.744 31.823 -0.827 0.000 1.176 81 V HN 0.743 nan 8.190 nan 0.000 0.488 82 E N 4.305 124.370 120.200 -0.226 0.000 2.129 82 E HA 0.472 4.810 4.350 -0.019 0.000 0.268 82 E C -0.712 175.927 176.600 0.066 0.000 0.900 82 E CA -0.907 55.425 56.400 -0.114 0.000 0.755 82 E CB 1.198 30.893 29.700 -0.008 0.000 1.117 82 E HN 0.573 nan 8.360 nan 0.000 0.410 83 H N 1.716 120.841 119.070 0.091 0.000 2.652 83 H HA 0.217 4.762 4.556 -0.019 0.000 0.349 83 H C -0.387 174.960 175.328 0.032 0.000 1.099 83 H CA -1.084 55.021 56.048 0.095 0.000 1.417 83 H CB 0.859 30.648 29.762 0.045 0.000 1.457 83 H HN 0.551 nan 8.280 nan 0.000 0.568 84 C N 3.814 123.211 119.300 0.162 0.000 2.411 84 C HA 0.329 4.778 4.460 -0.019 0.000 0.330 84 C C 0.370 175.334 174.990 -0.043 0.000 1.224 84 C CA -0.913 58.126 59.018 0.035 0.000 1.770 84 C CB 0.961 28.718 27.740 0.029 0.000 2.297 84 C HN 0.625 nan 8.230 nan 0.000 0.507 85 L N 3.578 124.725 121.223 -0.126 0.000 2.312 85 L HA 0.801 5.130 4.340 -0.019 0.000 0.281 85 L C -0.961 175.843 176.870 -0.109 0.000 1.070 85 L CA 0.121 54.839 54.840 -0.203 0.000 0.805 85 L CB 0.782 42.611 42.059 -0.383 0.000 1.174 85 L HN 0.567 nan 8.230 nan 0.000 0.434 86 L N 4.800 125.974 121.223 -0.082 0.000 2.516 86 L HA 0.821 5.150 4.340 -0.019 0.000 0.267 86 L C -0.210 176.647 176.870 -0.022 0.000 0.957 86 L CA 0.086 54.903 54.840 -0.037 0.000 0.860 86 L CB 1.531 43.575 42.059 -0.025 0.000 1.265 86 L HN 0.744 nan 8.230 nan 0.000 0.403 87 G N 3.177 111.972 108.800 -0.008 0.000 2.816 87 G HA2 0.664 4.613 3.960 -0.019 0.000 0.288 87 G HA3 0.664 4.613 3.960 -0.019 0.000 0.288 87 G C -1.135 173.772 174.900 0.012 0.000 1.334 87 G CA -0.795 44.307 45.100 0.003 0.000 0.978 87 G HN 0.488 nan 8.290 nan 0.000 0.493 88 L N 0.835 122.067 121.223 0.015 0.000 2.466 88 L HA 0.302 4.630 4.340 -0.019 0.000 0.257 88 L C -1.796 175.084 176.870 0.017 0.000 1.189 88 L CA -1.442 53.409 54.840 0.019 0.000 0.813 88 L CB 1.289 43.359 42.059 0.019 0.000 1.118 88 L HN 0.245 nan 8.230 nan 0.000 0.471 89 P HA 0.107 nan 4.420 nan 0.000 0.269 89 P C -0.366 176.942 177.300 0.013 0.000 1.209 89 P CA 0.244 63.352 63.100 0.014 0.000 0.776 89 P CB 0.528 32.236 31.700 0.013 0.000 0.876 90 G N 1.518 110.325 108.800 0.012 0.000 2.788 90 G HA2 0.147 4.096 3.960 -0.019 0.000 0.249 90 G HA3 0.147 4.096 3.960 -0.019 0.000 0.249 90 G C -0.262 174.647 174.900 0.015 0.000 1.008 90 G CA -0.221 44.886 45.100 0.013 0.000 1.220 90 G HN 0.696 nan 8.290 nan 0.000 0.506 91 A N 1.122 123.951 122.820 0.015 0.000 2.340 91 A HA 0.932 5.241 4.320 -0.019 0.000 0.297 91 A C 0.103 177.699 177.584 0.020 0.000 1.195 91 A CA 0.375 52.422 52.037 0.016 0.000 0.769 91 A CB 1.834 20.842 19.000 0.012 0.000 1.163 91 A HN 1.955 nan 8.150 nan 0.000 0.472 92 S N 1.571 117.286 115.700 0.025 0.000 2.541 92 S HA 0.436 4.895 4.470 -0.019 0.000 0.280 92 S C 0.466 175.092 174.600 0.044 0.000 1.112 92 S CA 0.081 58.301 58.200 0.033 0.000 0.925 92 S CB 1.911 65.129 63.200 0.031 0.000 1.067 92 S HN 1.432 nan 8.310 nan 0.000 0.479 93 V N 3.651 123.600 119.914 0.058 0.000 2.788 93 V HA 0.103 4.212 4.120 -0.019 0.000 0.251 93 V C 1.665 177.815 176.094 0.094 0.000 1.068 93 V CA 1.856 64.207 62.300 0.085 0.000 1.090 93 V CB -0.313 31.573 31.823 0.105 0.000 0.710 93 V HN 0.918 nan 8.190 nan 0.000 0.467 94 E N -1.058 119.186 120.200 0.074 0.000 2.403 94 E HA 0.044 4.383 4.350 -0.019 0.000 0.188 94 E C 1.157 177.784 176.600 0.045 0.000 1.056 94 E CA 0.536 56.973 56.400 0.061 0.000 0.892 94 E CB 0.418 30.146 29.700 0.046 0.000 1.049 94 E HN 0.509 nan 8.360 nan 0.000 0.465 95 T N 0.019 114.601 114.554 0.046 0.000 2.954 95 T HA 0.294 4.632 4.350 -0.019 0.000 0.252 95 T C 0.748 175.473 174.700 0.042 0.000 0.983 95 T CA 0.298 62.420 62.100 0.037 0.000 0.941 95 T CB 0.528 69.415 68.868 0.030 0.000 1.141 95 T HN 0.367 nan 8.240 nan 0.000 0.500 96 A N 0.963 123.815 122.820 0.054 0.000 2.507 96 A HA 0.348 4.657 4.320 -0.019 0.000 0.235 96 A C 1.172 178.796 177.584 0.067 0.000 1.070 96 A CA 0.429 52.505 52.037 0.064 0.000 0.768 96 A CB 0.067 19.118 19.000 0.084 0.000 1.011 96 A HN 0.286 nan 8.150 nan 0.000 0.502 97 T N 0.396 114.991 114.554 0.069 0.000 2.975 97 T HA 0.209 4.548 4.350 -0.019 0.000 0.257 97 T C 0.268 175.024 174.700 0.092 0.000 1.003 97 T CA 0.744 62.885 62.100 0.067 0.000 0.932 97 T CB -0.131 68.765 68.868 0.047 0.000 1.087 97 T HN 0.889 nan 8.240 nan 0.000 0.512 98 K N 0.095 120.564 120.400 0.115 0.000 2.587 98 K HA 0.792 5.100 4.320 -0.019 0.000 0.276 98 K C -1.810 174.903 176.600 0.188 0.000 0.956 98 K CA -0.978 55.400 56.287 0.152 0.000 0.857 98 K CB 1.710 34.265 32.500 0.091 0.000 1.431 98 K HN -0.032 nan 8.250 nan 0.000 0.420 102 H N 1.821 120.862 119.070 -0.049 0.000 2.764 102 H HA 0.306 4.851 4.556 -0.019 0.000 0.341 102 H C -1.871 173.432 175.328 -0.041 0.000 1.072 102 H CA -0.809 55.207 56.048 -0.054 0.000 1.444 102 H CB 1.260 30.989 29.762 -0.055 0.000 1.458 102 H HN 0.169 nan 8.280 nan 0.000 0.572 103 P HA -0.263 nan 4.420 nan 0.000 0.217 103 P C 1.207 178.550 177.300 0.070 0.000 1.151 103 P CA 1.717 64.749 63.100 -0.113 0.000 0.849 103 P CB 0.154 31.726 31.700 -0.214 0.000 0.787 104 Q N -0.703 119.269 119.800 0.287 0.000 2.123 104 Q HA -0.115 4.214 4.340 -0.019 0.000 0.199 104 Q C 2.033 178.150 176.000 0.195 0.000 0.966 104 Q CA 1.547 57.495 55.803 0.241 0.000 0.845 104 Q CB -0.654 28.226 28.738 0.236 0.000 0.907 104 Q HN 0.103 nan 8.270 nan 0.000 0.439 105 A N 0.351 123.279 122.820 0.181 0.000 1.972 105 A HA -0.151 4.158 4.320 -0.019 0.000 0.219 105 A C 1.854 179.506 177.584 0.113 0.000 1.169 105 A CA 1.004 53.080 52.037 0.065 0.000 0.635 105 A CB -0.393 18.468 19.000 -0.232 0.000 0.810 105 A HN 0.416 nan 8.150 nan 0.000 0.446 106 L N -0.803 120.494 121.223 0.123 0.000 2.068 106 L HA -0.038 4.290 4.340 -0.019 0.000 0.204 106 L C 2.610 179.604 176.870 0.207 0.000 1.076 106 L CA 1.238 56.169 54.840 0.152 0.000 0.753 106 L CB -0.942 41.102 42.059 -0.025 0.000 0.910 106 L HN 0.197 nan 8.230 nan 0.000 0.439 107 V N -0.560 119.449 119.914 0.159 0.000 2.295 107 V HA -0.324 3.785 4.120 -0.019 0.000 0.246 107 V C 2.432 178.669 176.094 0.238 0.000 1.049 107 V CA 1.552 63.965 62.300 0.189 0.000 1.024 107 V CB -0.570 31.323 31.823 0.117 0.000 0.648 107 V HN 0.525 nan 8.190 nan 0.000 0.447 108 Q N -1.540 118.390 119.800 0.216 0.000 2.364 108 Q HA -0.153 4.176 4.340 -0.019 0.000 0.209 108 Q C 1.690 177.849 176.000 0.264 0.000 0.977 108 Q CA 1.335 57.269 55.803 0.219 0.000 0.885 108 Q CB -0.206 28.669 28.738 0.227 0.000 0.941 108 Q HN 0.596 nan 8.270 nan 0.000 0.464 109 C N 0.129 119.624 119.300 0.325 0.000 2.563 109 C HA 0.108 4.557 4.460 -0.019 0.000 0.307 109 C C 1.747 177.023 174.990 0.477 0.000 1.371 109 C CA -0.688 58.532 59.018 0.337 0.000 1.772 109 C CB -1.312 26.587 27.740 0.265 0.000 2.283 109 C HN 0.544 nan 8.230 nan 0.000 0.570 110 H N 1.568 120.838 119.070 0.333 0.000 2.457 110 H HA -0.112 4.433 4.556 -0.018 0.000 0.297 110 H C 1.957 177.453 175.328 0.279 0.000 1.092 110 H CA 1.392 57.633 56.048 0.322 0.000 1.309 110 H CB 0.089 29.964 29.762 0.189 0.000 1.382 110 H HN 0.493 nan 8.280 nan 0.000 0.535 111 N N 0.646 119.539 118.700 0.322 0.000 2.028 111 N HA -0.185 4.544 4.740 -0.019 0.000 0.194 111 N C 2.019 177.627 175.510 0.165 0.000 1.050 111 N CA 1.332 54.513 53.050 0.219 0.000 0.848 111 N CB -0.759 37.849 38.487 0.202 0.000 1.038 111 N HN 0.347 nan 8.380 nan 0.000 0.423 112 F N 0.638 120.601 119.950 0.022 0.000 2.176 112 F HA -0.213 4.303 4.527 -0.019 0.000 0.301 112 F C 1.752 177.479 175.800 -0.123 0.000 1.071 112 F CA 1.457 59.386 58.000 -0.118 0.000 1.289 112 F CB -0.477 38.276 39.000 -0.411 0.000 1.028 112 F HN 0.026 nan 8.300 nan 0.000 0.494 113 F N -0.482 119.417 119.950 -0.086 0.000 2.446 113 F HA 0.188 4.704 4.527 -0.019 0.000 0.292 113 F C 2.446 178.118 175.800 -0.215 0.000 1.096 113 F CA 0.619 58.490 58.000 -0.215 0.000 1.438 113 F CB -0.713 38.245 39.000 -0.071 0.000 1.107 113 F HN 0.032 nan 8.300 nan 0.000 0.546 114 A N 0.062 122.850 122.820 -0.055 0.000 1.929 114 A HA -0.137 4.172 4.320 -0.019 0.000 0.216 114 A C 2.218 179.757 177.584 -0.075 0.000 1.176 114 A CA 1.979 53.966 52.037 -0.083 0.000 0.628 114 A CB -1.311 17.637 19.000 -0.087 0.000 0.816 114 A HN 0.374 nan 8.150 nan 0.000 0.444 115 T N -2.692 111.812 114.554 -0.084 0.000 2.904 115 T HA -0.076 4.263 4.350 -0.019 0.000 0.267 115 T C 0.519 174.975 174.700 -0.407 0.000 1.059 115 T CA 1.340 63.321 62.100 -0.199 0.000 1.137 115 T CB -0.484 68.278 68.868 -0.177 0.000 0.879 115 T HN 0.524 nan 8.240 nan 0.000 0.467 116 H N 2.192 121.045 119.070 -0.362 0.000 2.486 116 H HA 0.363 4.908 4.556 -0.019 0.000 0.239 116 H C -2.073 173.113 175.328 -0.237 0.000 1.480 116 H CA -2.340 53.470 56.048 -0.396 0.000 1.324 116 H CB 1.022 30.311 29.762 -0.788 0.000 1.486 116 H HN 0.281 nan 8.280 nan 0.000 0.544 117 P HA -0.046 nan 4.420 nan 0.000 0.249 117 P C 0.786 178.092 177.300 0.009 0.000 1.229 117 P CA 0.377 63.471 63.100 -0.010 0.000 0.788 117 P CB 0.697 32.381 31.700 -0.028 0.000 1.072 118 Q N -0.115 119.689 119.800 0.006 0.000 2.435 118 Q HA 0.118 4.447 4.340 -0.019 0.000 0.207 118 Q C 0.893 176.927 176.000 0.057 0.000 0.956 118 Q CA 0.633 56.451 55.803 0.025 0.000 0.917 118 Q CB 0.205 28.954 28.738 0.020 0.000 0.997 118 Q HN 0.429 nan 8.270 nan 0.000 0.497 119 I N 2.147 122.765 120.570 0.079 0.000 2.382 119 I HA 0.314 4.473 4.170 -0.019 0.000 0.286 119 I C -0.115 176.163 176.117 0.268 0.000 1.002 119 I CA -0.956 60.440 61.300 0.159 0.000 1.135 119 I CB 1.221 39.305 38.000 0.141 0.000 1.288 119 I HN -0.067 nan 8.210 nan 0.000 0.448 120 R N 5.112 125.734 120.500 0.204 0.000 2.346 120 R HA 0.773 5.102 4.340 -0.019 0.000 0.311 120 R C -0.323 175.996 176.300 0.032 0.000 0.983 120 R CA -0.542 55.619 56.100 0.102 0.000 0.880 120 R CB 1.499 31.814 30.300 0.026 0.000 1.100 120 R HN 0.644 nan 8.270 nan 0.000 0.453 121 A N 2.885 125.502 122.820 -0.339 0.000 2.548 121 A HA 0.017 4.326 4.320 -0.019 0.000 0.247 121 A C -0.275 177.189 177.584 -0.201 0.000 1.067 121 A CA 0.216 51.917 52.037 -0.559 0.000 0.757 121 A CB -0.061 18.407 19.000 -0.888 0.000 0.996 121 A HN 0.868 nan 8.150 nan 0.000 0.504 122 E N 2.139 122.284 120.200 -0.091 0.000 2.191 122 E HA 0.516 4.855 4.350 -0.019 0.000 0.263 122 E C -0.148 176.420 176.600 -0.054 0.000 0.881 122 E CA -0.730 55.636 56.400 -0.056 0.000 0.757 122 E CB 1.493 31.185 29.700 -0.014 0.000 1.147 122 E HN 0.892 nan 8.360 nan 0.000 0.414 123 A N 3.085 125.864 122.820 -0.068 0.000 2.548 123 A HA 0.420 4.728 4.320 -0.019 0.000 0.247 123 A C -0.177 177.380 177.584 -0.045 0.000 1.067 123 A CA 0.674 52.665 52.037 -0.075 0.000 0.757 123 A CB 0.117 19.066 19.000 -0.085 0.000 0.996 123 A HN 0.566 nan 8.150 nan 0.000 0.504 124 A N 1.969 124.763 122.820 -0.044 0.000 2.413 124 A HA 0.592 4.901 4.320 -0.019 0.000 0.307 124 A C 0.369 177.962 177.584 0.015 0.000 1.087 124 A CA -0.467 51.576 52.037 0.009 0.000 0.750 124 A CB 0.356 19.370 19.000 0.024 0.000 1.296 124 A HN 1.100 nan 8.150 nan 0.000 0.423 125 Y N 1.396 121.677 120.300 -0.032 0.000 2.114 125 Y HA -0.156 4.382 4.550 -0.018 0.000 0.282 125 Y C 0.662 176.616 175.900 0.091 0.000 1.165 125 Y CA 2.890 60.987 58.100 -0.005 0.000 1.148 125 Y CB 0.187 38.645 38.460 -0.003 0.000 0.972 125 Y HN 0.832 nan 8.280 nan 0.000 0.504 126 D N -4.126 116.355 120.400 0.135 0.000 2.692 126 D HA 0.096 4.724 4.640 -0.019 0.000 0.303 126 D C 0.688 177.056 176.300 0.113 0.000 1.278 126 D CA 0.222 54.299 54.000 0.127 0.000 0.852 126 D CB 0.491 41.365 40.800 0.124 0.000 1.375 126 D HN -0.012 nan 8.370 nan 0.000 0.453 127 T N -3.104 111.505 114.554 0.091 0.000 2.942 127 T HA 0.167 4.506 4.350 -0.019 0.000 0.265 127 T C 1.866 176.574 174.700 0.014 0.000 1.062 127 T CA 1.454 63.581 62.100 0.046 0.000 1.139 127 T CB -0.505 68.392 68.868 0.049 0.000 0.883 127 T HN 0.549 nan 8.240 nan 0.000 0.468 128 A N 1.751 124.590 122.820 0.033 0.000 1.898 128 A HA 0.329 4.638 4.320 -0.019 0.000 0.216 128 A C 2.717 180.274 177.584 -0.044 0.000 1.181 128 A CA 1.426 53.478 52.037 0.025 0.000 0.620 128 A CB -1.566 17.485 19.000 0.085 0.000 0.819 128 A HN 0.603 nan 8.150 nan 0.000 0.442 129 G N -0.697 108.098 108.800 -0.008 0.000 2.448 129 G HA2 -0.125 3.823 3.960 -0.019 0.000 0.219 129 G HA3 -0.125 3.823 3.960 -0.019 0.000 0.219 129 G C 1.738 176.567 174.900 -0.120 0.000 1.127 129 G CA 1.297 46.356 45.100 -0.068 0.000 0.766 129 G HN 0.468 nan 8.290 nan 0.000 0.552 130 S N 0.975 116.633 115.700 -0.070 0.000 2.356 130 S HA -0.027 4.432 4.470 -0.019 0.000 0.223 130 S C 2.834 177.357 174.600 -0.129 0.000 1.032 130 S CA 1.202 59.361 58.200 -0.069 0.000 1.005 130 S CB -0.472 62.711 63.200 -0.029 0.000 0.867 130 S HN 0.614 nan 8.310 nan 0.000 0.449 131 A N 1.914 124.635 122.820 -0.165 0.000 1.849 131 A HA -0.158 4.151 4.320 -0.019 0.000 0.217 131 A C 1.336 178.634 177.584 -0.476 0.000 1.202 131 A CA 1.410 53.313 52.037 -0.223 0.000 0.629 131 A CB -0.778 18.143 19.000 -0.131 0.000 0.834 131 A HN 0.479 nan 8.150 nan 0.000 0.447 135 A N 0.194 122.998 122.820 -0.027 0.000 1.969 135 A HA -0.156 4.153 4.320 -0.019 0.000 0.218 135 A C 1.821 179.428 177.584 0.038 0.000 1.169 135 A CA 2.326 54.389 52.037 0.042 0.000 0.635 135 A CB -0.275 18.814 19.000 0.149 0.000 0.810 135 A HN 0.729 nan 8.150 nan 0.000 0.445 136 E N -0.254 119.952 120.200 0.009 0.000 2.140 136 E HA -0.068 4.271 4.350 -0.019 0.000 0.191 136 E C 2.064 178.666 176.600 0.004 0.000 0.973 136 E CA 0.812 57.219 56.400 0.012 0.000 0.829 136 E CB -0.083 29.618 29.700 0.001 0.000 0.781 136 E HN 0.693 nan 8.360 nan 0.000 0.466 137 S N 1.137 116.834 115.700 -0.006 0.000 2.584 137 S HA -0.123 4.336 4.470 -0.019 0.000 0.240 137 S C 1.177 175.780 174.600 0.004 0.000 0.975 137 S CA 0.092 58.291 58.200 -0.003 0.000 0.949 137 S CB -0.164 63.032 63.200 -0.007 0.000 0.761 137 S HN 0.104 nan 8.310 nan 0.000 0.536 138 R N 1.265 121.769 120.500 0.008 0.000 3.211 138 R HA -0.198 4.131 4.340 -0.019 0.000 0.240 138 R C -1.001 175.305 176.300 0.010 0.000 0.915 138 R CA 1.249 57.356 56.100 0.012 0.000 0.621 138 R CB -2.209 28.098 30.300 0.012 0.000 1.008 138 R HN 0.802 nan 8.270 nan 0.000 0.471 139 D N -0.251 120.155 120.400 0.010 0.000 2.402 139 D HA 0.091 4.720 4.640 -0.019 0.000 0.252 139 D C 0.990 177.298 176.300 0.014 0.000 1.294 139 D CA -0.547 53.460 54.000 0.011 0.000 0.948 139 D CB 0.788 41.594 40.800 0.010 0.000 1.202 139 D HN 0.233 nan 8.370 nan 0.000 0.561 140 K N 2.091 122.501 120.400 0.016 0.000 2.574 140 K HA -0.094 4.215 4.320 -0.019 0.000 0.193 140 K C 1.051 177.664 176.600 0.023 0.000 1.035 140 K CA 0.694 56.992 56.287 0.018 0.000 0.982 140 K CB 0.168 32.679 32.500 0.018 0.000 0.795 140 K HN 0.182 nan 8.250 nan 0.000 0.491 141 S N 0.628 116.342 115.700 0.023 0.000 2.371 141 S HA 0.042 4.501 4.470 -0.019 0.000 0.224 141 S C 0.894 175.517 174.600 0.038 0.000 1.029 141 S CA 0.471 58.689 58.200 0.030 0.000 0.978 141 S CB -0.199 63.017 63.200 0.027 0.000 0.833 141 S HN 0.512 nan 8.310 nan 0.000 0.466 142 A N 1.775 124.613 122.820 0.031 0.000 2.362 142 A HA 0.604 4.913 4.320 -0.019 0.000 0.276 142 A C -0.315 177.287 177.584 0.030 0.000 1.153 142 A CA -0.452 51.606 52.037 0.034 0.000 0.813 142 A CB 0.095 19.107 19.000 0.021 0.000 1.081 142 A HN 0.562 nan 8.150 nan 0.000 0.507 143 L N 1.597 122.847 121.223 0.045 0.000 2.358 143 L HA 0.764 5.093 4.340 -0.019 0.000 0.268 143 L C 0.601 177.480 176.870 0.015 0.000 1.032 143 L CA -0.589 54.267 54.840 0.026 0.000 0.805 143 L CB 1.760 43.836 42.059 0.029 0.000 1.253 143 L HN 0.755 nan 8.230 nan 0.000 0.452 144 A N 1.766 124.577 122.820 -0.015 0.000 2.384 144 A HA 0.799 5.107 4.320 -0.019 0.000 0.312 144 A C -0.864 176.687 177.584 -0.054 0.000 1.113 144 A CA -0.549 51.472 52.037 -0.025 0.000 0.779 144 A CB 1.357 20.332 19.000 -0.041 0.000 1.307 144 A HN 0.504 nan 8.150 nan 0.000 0.436 145 I N 1.255 121.789 120.570 -0.060 0.000 2.382 145 I HA 0.618 4.777 4.170 -0.019 0.000 0.286 145 I C 0.344 176.406 176.117 -0.092 0.000 1.002 145 I CA 0.120 61.354 61.300 -0.109 0.000 1.135 145 I CB 0.612 38.521 38.000 -0.151 0.000 1.288 145 I HN 0.880 nan 8.210 nan 0.000 0.448 146 A N 4.629 127.430 122.820 -0.032 0.000 2.524 146 A HA 0.720 5.028 4.320 -0.019 0.000 0.303 146 A C -0.505 177.126 177.584 0.079 0.000 1.195 146 A CA -0.515 51.531 52.037 0.015 0.000 0.651 146 A CB 0.879 19.864 19.000 -0.024 0.000 1.323 146 A HN 0.542 nan 8.150 nan 0.000 0.479 147 S N 0.534 116.193 115.700 -0.068 0.000 2.560 147 S HA 0.168 4.627 4.470 -0.019 0.000 0.284 147 S C 1.009 175.579 174.600 -0.050 0.000 1.327 147 S CA 0.197 58.291 58.200 -0.177 0.000 1.055 147 S CB 1.022 63.901 63.200 -0.535 0.000 0.868 147 S HN 0.783 nan 8.310 nan 0.000 0.506 148 K N 1.783 122.183 120.400 -0.001 0.000 2.059 148 K HA -0.275 4.033 4.320 -0.019 0.000 0.212 148 K C 2.336 178.921 176.600 -0.026 0.000 1.050 148 K CA 1.829 58.115 56.287 -0.001 0.000 0.927 148 K CB -0.172 32.338 32.500 0.016 0.000 0.714 148 K HN 0.572 nan 8.250 nan 0.000 0.447 149 R N 0.467 120.932 120.500 -0.059 0.000 2.117 149 R HA -0.162 4.167 4.340 -0.019 0.000 0.243 149 R C 1.857 178.129 176.300 -0.046 0.000 1.143 149 R CA 1.904 57.961 56.100 -0.073 0.000 0.968 149 R CB -0.656 29.574 30.300 -0.116 0.000 0.863 149 R HN 0.313 nan 8.270 nan 0.000 0.444 150 A N -0.431 122.370 122.820 -0.032 0.000 1.930 150 A HA 0.049 4.357 4.320 -0.019 0.000 0.217 150 A C 2.382 180.045 177.584 0.132 0.000 1.175 150 A CA 1.460 53.547 52.037 0.085 0.000 0.627 150 A CB -1.278 17.757 19.000 0.058 0.000 0.815 150 A HN 0.557 nan 8.150 nan 0.000 0.443 151 G N -0.426 108.408 108.800 0.056 0.000 2.484 151 G HA2 -0.191 3.758 3.960 -0.019 0.000 0.215 151 G HA3 -0.191 3.758 3.960 -0.019 0.000 0.215 151 G C 1.240 176.160 174.900 0.032 0.000 1.219 151 G CA 1.255 46.385 45.100 0.050 0.000 0.791 151 G HN 0.445 nan 8.290 nan 0.000 0.550 152 E N -0.345 119.855 120.200 0.000 0.000 2.240 152 E HA -0.237 4.102 4.350 -0.019 0.000 0.236 152 E C 2.341 178.915 176.600 -0.043 0.000 1.085 152 E CA 1.541 57.926 56.400 -0.025 0.000 0.979 152 E CB -0.660 29.013 29.700 -0.044 0.000 0.845 152 E HN 0.309 nan 8.360 nan 0.000 0.483 153 L N -1.361 119.820 121.223 -0.069 0.000 2.068 153 L HA -0.038 4.291 4.340 -0.019 0.000 0.204 153 L C 1.500 178.191 176.870 -0.298 0.000 1.076 153 L CA 1.583 56.301 54.840 -0.204 0.000 0.753 153 L CB -0.387 41.520 42.059 -0.253 0.000 0.910 153 L HN 0.251 nan 8.230 nan 0.000 0.439 154 Y N -0.017 120.271 120.300 -0.020 0.000 2.470 154 Y HA 0.338 4.877 4.550 -0.019 0.000 0.302 154 Y C 1.684 177.577 175.900 -0.012 0.000 1.194 154 Y CA 0.245 58.337 58.100 -0.013 0.000 1.271 154 Y CB -0.524 37.930 38.460 -0.011 0.000 1.092 154 Y HN 0.291 nan 8.280 nan 0.000 0.513 155 G N 0.227 109.056 108.800 0.048 0.000 2.233 155 G HA2 -0.302 3.647 3.960 -0.019 0.000 0.270 155 G HA3 -0.302 3.647 3.960 -0.019 0.000 0.270 155 G C 0.033 174.958 174.900 0.042 0.000 1.011 155 G CA -0.033 45.084 45.100 0.030 0.000 0.762 155 G HN 0.142 nan 8.290 nan 0.000 0.511 156 L N 0.447 121.705 121.223 0.059 0.000 2.466 156 L HA 0.486 4.815 4.340 -0.019 0.000 0.257 156 L C 0.445 177.329 176.870 0.024 0.000 1.189 156 L CA -0.623 54.243 54.840 0.043 0.000 0.813 156 L CB 0.602 42.691 42.059 0.050 0.000 1.118 156 L HN 0.109 nan 8.230 nan 0.000 0.471 157 D N 0.574 120.984 120.400 0.015 0.000 2.175 157 D HA 0.359 4.988 4.640 -0.019 0.000 0.248 157 D C -0.044 176.257 176.300 0.002 0.000 1.047 157 D CA -0.354 53.651 54.000 0.008 0.000 0.883 157 D CB 1.277 42.081 40.800 0.007 0.000 1.180 157 D HN 0.305 nan 8.370 nan 0.000 0.438 158 I N -0.458 120.112 120.570 -0.001 0.000 2.517 158 I HA -0.009 4.149 4.170 -0.019 0.000 0.285 158 I C 0.565 176.674 176.117 -0.012 0.000 1.106 158 I CA -0.032 61.262 61.300 -0.009 0.000 1.402 158 I CB 0.341 38.339 38.000 -0.004 0.000 1.399 158 I HN 0.129 nan 8.210 nan 0.000 0.535 159 L N 4.503 125.710 121.223 -0.028 0.000 2.354 159 L HA 0.346 4.675 4.340 -0.019 0.000 0.212 159 L C 0.712 177.565 176.870 -0.029 0.000 1.091 159 L CA 0.910 55.736 54.840 -0.024 0.000 0.828 159 L CB -1.146 40.895 42.059 -0.030 0.000 0.973 159 L HN 0.796 nan 8.230 nan 0.000 0.461 160 K N -0.065 120.305 120.400 -0.050 0.000 2.587 160 K HA 0.232 4.541 4.320 -0.019 0.000 0.256 160 K C -0.800 175.771 176.600 -0.048 0.000 0.974 160 K CA -0.198 56.057 56.287 -0.054 0.000 0.855 160 K CB 1.740 34.173 32.500 -0.112 0.000 1.292 160 K HN -0.057 nan 8.250 nan 0.000 0.444 161 E N 1.807 121.997 120.200 -0.016 0.000 2.254 161 E HA 0.141 4.480 4.350 -0.019 0.000 0.261 161 E C -0.395 176.208 176.600 0.006 0.000 1.051 161 E CA -0.948 55.453 56.400 0.001 0.000 0.902 161 E CB 0.817 30.524 29.700 0.012 0.000 1.168 161 E HN 0.668 nan 8.360 nan 0.000 0.423 162 N N 1.083 119.793 118.700 0.015 0.000 2.678 162 N HA -0.230 4.498 4.740 -0.019 0.000 0.268 162 N C 0.289 175.811 175.510 0.019 0.000 1.010 162 N CA -0.376 52.683 53.050 0.015 0.000 0.784 162 N CB -0.212 38.286 38.487 0.019 0.000 0.905 162 N HN 0.404 nan 8.380 nan 0.000 0.552 163 L N 1.722 122.957 121.223 0.019 0.000 2.109 163 L HA 0.159 4.487 4.340 -0.019 0.000 0.207 163 L C 1.347 178.248 176.870 0.052 0.000 1.086 163 L CA 1.895 56.723 54.840 -0.020 0.000 0.760 163 L CB -0.426 41.548 42.059 -0.143 0.000 0.910 163 L HN 0.469 nan 8.230 nan 0.000 0.437 164 A N -0.744 122.139 122.820 0.104 0.000 2.371 164 A HA 0.139 4.448 4.320 -0.019 0.000 0.257 164 A C 0.028 177.665 177.584 0.088 0.000 1.089 164 A CA -0.135 51.980 52.037 0.130 0.000 0.794 164 A CB 0.059 19.146 19.000 0.145 0.000 1.029 164 A HN 0.264 nan 8.150 nan 0.000 0.488 165 D N 0.392 120.851 120.400 0.099 0.000 3.168 165 D HA 0.303 4.932 4.640 -0.019 0.000 0.255 165 D C -0.449 175.891 176.300 0.066 0.000 1.314 165 D CA 0.183 54.229 54.000 0.077 0.000 0.900 165 D CB -0.105 40.744 40.800 0.080 0.000 1.072 165 D HN 0.470 nan 8.370 nan 0.000 0.487 166 E N 0.335 120.568 120.200 0.056 0.000 2.185 166 E HA 0.301 4.640 4.350 -0.019 0.000 0.261 166 E C -0.714 175.912 176.600 0.042 0.000 0.879 166 E CA -0.614 55.819 56.400 0.055 0.000 0.756 166 E CB 1.068 30.796 29.700 0.046 0.000 1.152 166 E HN 0.142 nan 8.360 nan 0.000 0.416 167 E N 2.484 122.730 120.200 0.076 0.000 2.561 167 E HA 0.366 4.705 4.350 -0.019 0.000 0.254 167 E C -0.791 175.934 176.600 0.209 0.000 1.213 167 E CA -0.379 56.079 56.400 0.096 0.000 0.995 167 E CB 0.373 30.134 29.700 0.102 0.000 1.233 167 E HN 0.631 nan 8.360 nan 0.000 0.556 168 W N 0.844 122.113 121.300 -0.051 0.000 5.121 168 W HA -0.220 4.428 4.660 -0.020 0.000 0.372 168 W C -0.527 175.956 176.519 -0.061 0.000 1.394 168 W CA 0.681 57.997 57.345 -0.049 0.000 0.885 168 W CB -1.219 28.219 29.460 -0.037 0.000 2.520 168 W HN 0.295 nan 8.180 nan 0.000 1.455 169 N N 2.098 120.750 118.700 -0.080 0.000 2.589 169 N HA 0.292 5.020 4.740 -0.019 0.000 0.232 169 N C -0.795 174.544 175.510 -0.285 0.000 1.015 169 N CA -0.114 52.828 53.050 -0.181 0.000 0.931 169 N CB 0.043 38.423 38.487 -0.179 0.000 1.150 169 N HN -0.010 nan 8.380 nan 0.000 0.512 170 I N 2.075 122.424 120.570 -0.369 0.000 2.433 170 I HA 0.298 4.457 4.170 -0.019 0.000 0.292 170 I C 0.182 176.130 176.117 -0.283 0.000 1.001 170 I CA -0.617 60.487 61.300 -0.326 0.000 1.119 170 I CB 1.209 38.957 38.000 -0.419 0.000 1.289 170 I HN 0.213 nan 8.210 nan 0.000 0.438 171 T N 6.039 120.444 114.554 -0.249 0.000 2.743 171 T HA 0.370 4.709 4.350 -0.019 0.000 0.292 171 T C 0.271 174.712 174.700 -0.431 0.000 0.972 171 T CA -0.556 61.299 62.100 -0.407 0.000 0.967 171 T CB 0.901 69.446 68.868 -0.539 0.000 0.926 171 T HN 0.512 nan 8.240 nan 0.000 0.459 172 R N 3.480 123.645 120.500 -0.558 0.000 2.265 172 R HA 0.501 4.830 4.340 -0.019 0.000 0.314 172 R C -1.351 174.406 176.300 -0.906 0.000 1.053 172 R CA -0.242 55.366 56.100 -0.821 0.000 0.931 172 R CB 0.169 29.930 30.300 -0.898 0.000 1.024 172 R HN 0.481 nan 8.270 nan 0.000 0.457 173 F N 3.779 123.369 119.950 -0.600 0.000 2.561 173 F HA 0.500 5.016 4.527 -0.018 0.000 0.321 173 F C -0.614 174.913 175.800 -0.456 0.000 1.065 173 F CA -1.116 56.595 58.000 -0.481 0.000 0.934 173 F CB 1.353 40.210 39.000 -0.239 0.000 1.215 173 F HN 0.281 nan 8.300 nan 0.000 0.471 174 F N 1.422 121.256 119.950 -0.194 0.000 2.444 174 F HA 0.391 4.907 4.527 -0.019 0.000 0.342 174 F C 0.118 175.687 175.800 -0.386 0.000 1.121 174 F CA -1.748 56.033 58.000 -0.365 0.000 0.997 174 F CB 1.208 39.958 39.000 -0.416 0.000 1.130 174 F HN 0.414 nan 8.300 nan 0.000 0.454 175 C N 7.480 126.565 119.300 -0.359 0.000 2.435 175 C HA 0.845 5.293 4.460 -0.019 0.000 0.375 175 C C -0.011 174.754 174.990 -0.375 0.000 1.281 175 C CA -0.480 58.166 59.018 -0.620 0.000 1.963 175 C CB -1.566 25.305 27.740 -1.448 0.000 2.490 175 C HN 0.713 nan 8.230 nan 0.000 0.557 176 I N 3.991 124.405 120.570 -0.261 0.000 2.934 176 I HA 0.972 5.130 4.170 -0.019 0.000 0.306 176 I C -0.263 175.810 176.117 -0.074 0.000 1.110 176 I CA -0.595 60.591 61.300 -0.189 0.000 1.019 176 I CB 1.936 39.784 38.000 -0.254 0.000 1.227 176 I HN 0.776 nan 8.210 nan 0.000 0.434 177 A N 1.733 124.521 122.820 -0.054 0.000 2.524 177 A HA 0.632 4.941 4.320 -0.019 0.000 0.286 177 A C -1.359 176.205 177.584 -0.033 0.000 1.203 177 A CA -0.689 51.322 52.037 -0.043 0.000 0.736 177 A CB 0.803 19.803 19.000 -0.001 0.000 1.322 177 A HN 0.925 nan 8.150 nan 0.000 0.424 178 H N 0.079 119.090 119.070 -0.098 0.000 2.732 178 H HA 0.232 4.777 4.556 -0.018 0.000 0.351 178 H C 1.466 176.767 175.328 -0.046 0.000 1.090 178 H CA 0.890 56.901 56.048 -0.061 0.000 1.431 178 H CB 0.950 30.671 29.762 -0.070 0.000 1.447 178 H HN 0.751 nan 8.280 nan 0.000 0.582 179 E N 2.192 122.350 120.200 -0.071 0.000 2.268 179 E HA -0.207 4.132 4.350 -0.019 0.000 0.195 179 E C 0.313 176.989 176.600 0.126 0.000 0.995 179 E CA 1.246 57.654 56.400 0.013 0.000 0.836 179 E CB -0.159 29.511 29.700 -0.051 0.000 0.763 179 E HN 0.683 nan 8.360 nan 0.000 0.491 180 N N 0.666 119.564 118.700 0.329 0.000 2.375 180 N HA 0.059 4.788 4.740 -0.019 0.000 0.220 180 N C -0.711 174.826 175.510 0.046 0.000 1.170 180 N CA -0.106 53.038 53.050 0.157 0.000 0.833 180 N CB 0.164 38.717 38.487 0.111 0.000 1.069 180 N HN 0.032 nan 8.380 nan 0.000 0.479 181 N N 0.084 118.811 118.700 0.046 0.000 3.866 181 N HA 0.030 4.758 4.740 -0.019 0.000 0.151 181 N C -2.967 172.542 175.510 -0.002 0.000 1.455 181 N CA -0.825 52.219 53.050 -0.010 0.000 1.007 181 N CB 0.750 39.200 38.487 -0.062 0.000 1.739 181 N HN -0.093 nan 8.380 nan 0.000 0.709 182 P HA 0.086 nan 4.420 nan 0.000 0.258 182 P C -0.836 176.487 177.300 0.040 0.000 1.563 182 P CA 0.276 63.396 63.100 0.032 0.000 1.241 182 P CB -0.007 31.711 31.700 0.030 0.000 1.811 183 D N 2.326 122.767 120.400 0.067 0.000 2.347 183 D HA 0.147 4.776 4.640 -0.019 0.000 0.235 183 D C 0.880 177.259 176.300 0.132 0.000 1.149 183 D CA -0.463 53.570 54.000 0.056 0.000 0.850 183 D CB 1.072 41.863 40.800 -0.014 0.000 1.061 183 D HN 0.065 nan 8.370 nan 0.000 0.487 184 I N 2.493 123.098 120.570 0.058 0.000 3.035 184 I HA -0.152 4.006 4.170 -0.019 0.000 0.271 184 I C 2.354 178.509 176.117 0.062 0.000 1.190 184 I CA 0.620 61.957 61.300 0.062 0.000 1.472 184 I CB 0.119 38.154 38.000 0.057 0.000 1.116 184 I HN 0.389 nan 8.210 nan 0.000 0.443 185 S N -0.896 114.822 115.700 0.029 0.000 2.423 185 S HA -0.193 4.266 4.470 -0.019 0.000 0.231 185 S C 1.810 176.540 174.600 0.216 0.000 1.014 185 S CA 1.224 59.463 58.200 0.064 0.000 0.965 185 S CB -0.863 62.338 63.200 0.002 0.000 0.785 185 S HN 0.610 nan 8.310 nan 0.000 0.495 186 H N -0.326 118.853 119.070 0.182 0.000 2.553 186 H HA 0.344 4.889 4.556 -0.018 0.000 0.265 186 H C -0.214 175.237 175.328 0.204 0.000 0.964 186 H CA -0.770 55.441 56.048 0.272 0.000 1.156 186 H CB 0.113 30.025 29.762 0.250 0.000 1.411 186 H HN 0.245 nan 8.280 nan 0.000 0.558 187 L N 1.767 123.045 121.223 0.091 0.000 2.506 187 L HA -0.102 4.227 4.340 -0.019 0.000 0.281 187 L C 1.765 178.680 176.870 0.077 0.000 1.228 187 L CA 0.775 55.594 54.840 -0.036 0.000 0.850 187 L CB 0.503 42.543 42.059 -0.032 0.000 1.110 187 L HN 0.140 nan 8.230 nan 0.000 0.496 188 K N 1.310 121.739 120.400 0.050 0.000 2.057 188 K HA -0.016 4.293 4.320 -0.019 0.000 0.207 188 K C -0.303 176.290 176.600 -0.012 0.000 1.049 188 K CA 1.006 57.301 56.287 0.013 0.000 0.931 188 K CB 0.307 32.786 32.500 -0.035 0.000 0.714 188 K HN 0.405 nan 8.250 nan 0.000 0.440 189 V N 1.267 121.161 119.914 -0.034 0.000 2.733 189 V HA 0.224 4.333 4.120 -0.019 0.000 0.306 189 V C -0.914 175.182 176.094 0.004 0.000 1.084 189 V CA -1.092 61.188 62.300 -0.033 0.000 0.905 189 V CB 1.570 33.341 31.823 -0.087 0.000 1.010 189 V HN 0.275 nan 8.190 nan 0.000 0.424 190 R N 5.066 125.585 120.500 0.030 0.000 2.442 190 R HA 0.362 4.690 4.340 -0.019 0.000 0.291 190 R C -2.473 173.867 176.300 0.066 0.000 1.069 190 R CA -0.990 55.145 56.100 0.057 0.000 1.022 190 R CB 0.669 31.001 30.300 0.055 0.000 0.976 190 R HN 0.427 nan 8.270 nan 0.000 0.443 191 P HA -0.085 nan 4.420 nan 0.000 0.264 191 P C -1.064 176.294 177.300 0.096 0.000 1.183 191 P CA 0.192 63.366 63.100 0.123 0.000 0.763 191 P CB 0.451 32.247 31.700 0.160 0.000 0.807 192 D N 2.615 123.070 120.400 0.091 0.000 2.363 192 D HA -0.001 4.628 4.640 -0.019 0.000 0.263 192 D C 0.895 177.244 176.300 0.083 0.000 1.258 192 D CA 0.010 54.056 54.000 0.077 0.000 0.907 192 D CB 0.526 41.368 40.800 0.069 0.000 1.107 192 D HN 0.083 nan 8.370 nan 0.000 0.495 193 V N 2.162 122.121 119.914 0.075 0.000 3.621 193 V HA 0.256 4.365 4.120 -0.019 0.000 0.285 193 V C 2.124 178.259 176.094 0.068 0.000 1.346 193 V CA 0.500 62.844 62.300 0.074 0.000 1.104 193 V CB -0.339 31.542 31.823 0.098 0.000 0.913 193 V HN 0.471 nan 8.190 nan 0.000 0.432 194 A N 2.868 125.727 122.820 0.065 0.000 1.940 194 A HA -0.200 4.109 4.320 -0.019 0.000 0.221 194 A C 1.918 179.531 177.584 0.047 0.000 1.190 194 A CA 2.323 54.397 52.037 0.061 0.000 0.647 194 A CB -0.388 18.642 19.000 0.051 0.000 0.821 194 A HN 0.862 nan 8.150 nan 0.000 0.457 195 R N -0.502 120.011 120.500 0.022 0.000 2.886 195 R HA 0.403 4.732 4.340 -0.019 0.000 0.306 195 R C -0.171 176.082 176.300 -0.078 0.000 1.300 195 R CA -0.371 55.723 56.100 -0.010 0.000 1.441 195 R CB -0.236 30.072 30.300 0.014 0.000 1.328 195 R HN 0.506 nan 8.270 nan 0.000 0.629 196 Q N 2.486 122.189 119.800 -0.162 0.000 2.348 196 Q HA -0.055 4.273 4.340 -0.019 0.000 0.331 196 Q C -0.742 175.026 176.000 -0.387 0.000 1.099 196 Q CA 0.893 56.524 55.803 -0.286 0.000 1.021 196 Q CB 0.758 29.247 28.738 -0.415 0.000 1.166 196 Q HN 0.329 nan 8.270 nan 0.000 0.393 197 K N 2.443 122.531 120.400 -0.520 0.000 2.156 197 K HA 0.403 4.712 4.320 -0.019 0.000 0.254 197 K C -1.018 174.975 176.600 -1.013 0.000 0.950 197 K CA -0.644 55.227 56.287 -0.694 0.000 0.849 197 K CB 1.984 34.074 32.500 -0.683 0.000 1.100 197 K HN 0.551 nan 8.250 nan 0.000 0.434 198 T N 0.966 114.946 114.554 -0.956 0.000 2.829 198 T HA 0.290 4.629 4.350 -0.019 0.000 0.280 198 T C -0.579 173.685 174.700 -0.727 0.000 0.999 198 T CA -0.465 61.104 62.100 -0.885 0.000 0.983 198 T CB 1.432 69.749 68.868 -0.917 0.000 0.968 198 T HN 0.334 nan 8.240 nan 0.000 0.446 199 S N 2.504 118.057 115.700 -0.245 0.000 2.501 199 S HA 0.800 5.259 4.470 -0.019 0.000 0.301 199 S C -0.311 174.319 174.600 0.050 0.000 1.096 199 S CA -0.753 57.442 58.200 -0.009 0.000 1.063 199 S CB 0.413 63.705 63.200 0.154 0.000 1.042 199 S HN 0.683 nan 8.310 nan 0.000 0.494 200 I N -0.588 120.077 120.570 0.158 0.000 2.994 200 I HA 0.832 4.991 4.170 -0.019 0.000 0.306 200 I C -1.307 174.986 176.117 0.294 0.000 1.195 200 I CA -1.198 60.249 61.300 0.245 0.000 1.001 200 I CB 1.903 40.123 38.000 0.367 0.000 1.244 200 I HN 0.279 nan 8.210 nan 0.000 0.437 201 V N 3.171 123.255 119.914 0.284 0.000 2.715 201 V HA 0.681 4.790 4.120 -0.019 0.000 0.310 201 V C -0.599 175.701 176.094 0.344 0.000 1.054 201 V CA -0.463 61.995 62.300 0.262 0.000 0.928 201 V CB 1.542 33.491 31.823 0.210 0.000 1.007 201 V HN 0.766 nan 8.190 nan 0.000 0.437 202 F N 1.034 121.102 119.950 0.197 0.000 2.643 202 F HA 0.994 5.508 4.527 -0.023 0.000 0.314 202 F C -0.369 175.565 175.800 0.225 0.000 1.096 202 F CA -1.342 56.758 58.000 0.166 0.000 0.953 202 F CB 1.805 40.878 39.000 0.122 0.000 1.345 202 F HN 0.619 nan 8.300 nan 0.000 0.468 203 A N 2.458 125.505 122.820 0.378 0.000 2.343 203 A HA 0.792 5.101 4.320 -0.019 0.000 0.308 203 A C -1.980 175.830 177.584 0.377 0.000 1.092 203 A CA -0.628 51.593 52.037 0.306 0.000 0.751 203 A CB 1.225 20.323 19.000 0.163 0.000 1.203 203 A HN 0.636 nan 8.150 nan 0.000 0.452 204 L N 2.988 124.511 121.223 0.500 0.000 2.334 204 L HA 0.586 4.915 4.340 -0.019 0.000 0.276 204 L C -2.393 174.689 176.870 0.353 0.000 1.014 204 L CA -2.242 52.845 54.840 0.412 0.000 0.815 204 L CB 1.309 43.627 42.059 0.431 0.000 1.268 204 L HN 0.379 nan 8.230 nan 0.000 0.428 205 P HA 0.070 nan 4.420 nan 0.000 0.267 205 P C -0.272 177.190 177.300 0.270 0.000 1.205 205 P CA -0.139 63.110 63.100 0.249 0.000 0.765 205 P CB 0.312 32.120 31.700 0.180 0.000 0.828 206 N N 2.464 121.358 118.700 0.323 0.000 3.193 206 N HA -0.024 4.705 4.740 -0.019 0.000 0.312 206 N C -0.359 175.272 175.510 0.202 0.000 1.261 206 N CA 0.140 53.369 53.050 0.299 0.000 1.208 206 N CB -0.561 38.174 38.487 0.414 0.000 1.471 206 N HN 0.317 nan 8.380 nan 0.000 0.548 207 E N 0.419 120.706 120.200 0.146 0.000 2.283 207 E HA 0.028 4.367 4.350 -0.019 0.000 0.278 207 E C -0.259 176.382 176.600 0.068 0.000 1.027 207 E CA -0.748 55.703 56.400 0.086 0.000 0.843 207 E CB 0.675 30.415 29.700 0.067 0.000 1.062 207 E HN 0.382 nan 8.360 nan 0.000 0.401 208 Q N 2.111 121.938 119.800 0.045 0.000 2.436 208 Q HA -0.051 4.278 4.340 -0.019 0.000 0.326 208 Q C 0.725 176.743 176.000 0.030 0.000 1.079 208 Q CA 1.609 57.428 55.803 0.027 0.000 1.049 208 Q CB -0.022 28.723 28.738 0.011 0.000 1.047 208 Q HN 0.730 nan 8.270 nan 0.000 0.386 209 G N 2.537 111.362 108.800 0.041 0.000 2.284 209 G HA2 -0.337 3.611 3.960 -0.019 0.000 0.230 209 G HA3 -0.337 3.611 3.960 -0.019 0.000 0.230 209 G C 1.223 176.190 174.900 0.111 0.000 1.021 209 G CA 0.397 45.546 45.100 0.082 0.000 0.619 209 G HN 0.722 nan 8.290 nan 0.000 0.510 210 S N 0.147 115.897 115.700 0.083 0.000 2.409 210 S HA -0.235 4.224 4.470 -0.019 0.000 0.237 210 S C 2.155 176.819 174.600 0.107 0.000 1.060 210 S CA 2.042 60.305 58.200 0.104 0.000 1.052 210 S CB -0.208 63.085 63.200 0.155 0.000 0.871 210 S HN 0.961 nan 8.310 nan 0.000 0.465 211 L N 0.328 121.592 121.223 0.067 0.000 2.162 211 L HA 0.239 4.568 4.340 -0.019 0.000 0.205 211 L C 1.847 178.773 176.870 0.093 0.000 1.086 211 L CA 1.231 56.065 54.840 -0.010 0.000 0.778 211 L CB -0.763 41.241 42.059 -0.093 0.000 0.928 211 L HN 0.231 nan 8.230 nan 0.000 0.446 212 F N 0.889 120.830 119.950 -0.014 0.000 2.091 212 F HA -0.257 4.250 4.527 -0.034 0.000 0.299 212 F C 2.740 178.526 175.800 -0.024 0.000 1.103 212 F CA 2.225 60.218 58.000 -0.012 0.000 1.228 212 F CB -0.475 38.510 39.000 -0.026 0.000 0.984 212 F HN 0.106 nan 8.300 nan 0.000 0.477 213 R N 0.146 120.578 120.500 -0.114 0.000 2.083 213 R HA -0.159 4.170 4.340 -0.019 0.000 0.237 213 R C 2.329 178.562 176.300 -0.112 0.000 1.137 213 R CA 1.467 57.392 56.100 -0.291 0.000 0.951 213 R CB -0.730 29.346 30.300 -0.373 0.000 0.851 213 R HN 0.408 nan 8.270 nan 0.000 0.434 214 A N 0.836 123.734 122.820 0.131 0.000 1.968 214 A HA -0.055 4.254 4.320 -0.019 0.000 0.217 214 A C 2.167 179.751 177.584 -0.000 0.000 1.169 214 A CA 0.815 52.928 52.037 0.126 0.000 0.638 214 A CB -0.353 18.607 19.000 -0.066 0.000 0.812 214 A HN 0.306 nan 8.150 nan 0.000 0.446 215 L N -0.809 120.434 121.223 0.033 0.000 2.201 215 L HA -0.173 4.156 4.340 -0.019 0.000 0.212 215 L C 2.996 179.860 176.870 -0.009 0.000 1.105 215 L CA 0.865 55.767 54.840 0.103 0.000 0.775 215 L CB -0.671 41.441 42.059 0.088 0.000 0.913 215 L HN 0.448 nan 8.230 nan 0.000 0.440 216 A N -0.323 122.382 122.820 -0.192 0.000 1.933 216 A HA -0.217 4.092 4.320 -0.019 0.000 0.218 216 A C 2.359 179.807 177.584 -0.227 0.000 1.175 216 A CA 2.260 54.133 52.037 -0.274 0.000 0.628 216 A CB -0.841 17.921 19.000 -0.396 0.000 0.814 216 A HN 0.322 nan 8.150 nan 0.000 0.444 217 T N -1.265 113.127 114.554 -0.271 0.000 2.822 217 T HA -0.118 4.221 4.350 -0.019 0.000 0.270 217 T C 1.214 175.533 174.700 -0.635 0.000 1.064 217 T CA 1.829 63.655 62.100 -0.458 0.000 1.131 217 T CB -0.355 68.175 68.868 -0.563 0.000 0.858 217 T HN 0.495 nan 8.240 nan 0.000 0.483 218 F N -0.098 119.726 119.950 -0.211 0.000 2.490 218 F HA 0.454 4.969 4.527 -0.020 0.000 0.280 218 F C 2.334 178.034 175.800 -0.167 0.000 1.030 218 F CA 0.178 58.031 58.000 -0.246 0.000 1.367 218 F CB -0.726 38.113 39.000 -0.269 0.000 1.131 218 F HN 0.027 nan 8.300 nan 0.000 0.632 219 A N 0.194 123.050 122.820 0.059 0.000 1.929 219 A HA -0.004 4.305 4.320 -0.019 0.000 0.216 219 A C 1.941 179.511 177.584 -0.022 0.000 1.176 219 A CA 1.124 53.177 52.037 0.027 0.000 0.628 219 A CB -1.028 17.987 19.000 0.025 0.000 0.816 219 A HN 0.363 nan 8.150 nan 0.000 0.444 220 L N -1.245 119.935 121.223 -0.071 0.000 2.552 220 L HA 0.067 4.396 4.340 -0.019 0.000 0.227 220 L C 2.145 178.970 176.870 -0.074 0.000 1.146 220 L CA 0.352 55.146 54.840 -0.076 0.000 0.858 220 L CB -0.196 41.801 42.059 -0.105 0.000 0.969 220 L HN 0.262 nan 8.230 nan 0.000 0.451 221 R N 0.012 120.463 120.500 -0.082 0.000 2.393 221 R HA 0.172 4.501 4.340 -0.019 0.000 0.244 221 R C 1.166 177.445 176.300 -0.035 0.000 0.920 221 R CA 0.553 56.607 56.100 -0.078 0.000 1.076 221 R CB 0.547 30.766 30.300 -0.135 0.000 1.119 221 R HN 0.370 nan 8.270 nan 0.000 0.524 222 G N 1.483 110.275 108.800 -0.014 0.000 2.159 222 G HA2 -0.265 3.684 3.960 -0.019 0.000 0.256 222 G HA3 -0.265 3.684 3.960 -0.019 0.000 0.256 222 G C 0.177 175.093 174.900 0.027 0.000 0.977 222 G CA -0.215 44.890 45.100 0.009 0.000 0.652 222 G HN 0.250 nan 8.290 nan 0.000 0.531 223 I N 1.395 121.982 120.570 0.028 0.000 2.352 223 I HA 0.268 4.427 4.170 -0.019 0.000 0.290 223 I C 0.128 176.278 176.117 0.054 0.000 1.036 223 I CA -0.535 60.790 61.300 0.041 0.000 1.336 223 I CB 1.058 39.063 38.000 0.007 0.000 1.407 223 I HN 0.067 nan 8.210 nan 0.000 0.497 224 D N 7.110 127.555 120.400 0.075 0.000 2.312 224 D HA 0.287 4.916 4.640 -0.019 0.000 0.252 224 D C -0.424 175.936 176.300 0.101 0.000 1.150 224 D CA -0.159 53.888 54.000 0.078 0.000 0.870 224 D CB 0.871 41.716 40.800 0.076 0.000 1.153 224 D HN 0.257 nan 8.370 nan 0.000 0.457 225 L N 2.903 124.171 121.223 0.074 0.000 2.375 225 L HA 0.265 4.594 4.340 -0.019 0.000 0.271 225 L C 1.600 178.529 176.870 0.099 0.000 1.107 225 L CA -0.242 54.650 54.840 0.088 0.000 0.806 225 L CB 1.465 43.556 42.059 0.053 0.000 1.146 225 L HN 0.643 nan 8.230 nan 0.000 0.447 226 T N -1.754 112.868 114.554 0.112 0.000 2.985 226 T HA 0.151 4.490 4.350 -0.019 0.000 0.254 226 T C 0.289 175.069 174.700 0.133 0.000 1.021 226 T CA -0.164 62.004 62.100 0.114 0.000 0.957 226 T CB 0.478 69.415 68.868 0.115 0.000 1.047 226 T HN 0.566 nan 8.240 nan 0.000 0.511 227 K N 0.103 120.588 120.400 0.141 0.000 2.562 227 K HA 0.639 4.948 4.320 -0.019 0.000 0.267 227 K C -2.375 174.326 176.600 0.168 0.000 0.938 227 K CA -0.992 55.391 56.287 0.160 0.000 0.840 227 K CB 2.574 35.189 32.500 0.192 0.000 1.390 227 K HN 0.200 nan 8.250 nan 0.000 0.428 228 I N 2.358 123.029 120.570 0.169 0.000 2.680 228 I HA 0.341 4.500 4.170 -0.019 0.000 0.291 228 I C -1.929 174.285 176.117 0.162 0.000 1.244 228 I CA -0.318 61.089 61.300 0.179 0.000 1.042 228 I CB 2.205 40.311 38.000 0.177 0.000 1.277 228 I HN 0.884 nan 8.210 nan 0.000 0.423 229 E N 4.793 125.068 120.200 0.126 0.000 2.321 229 E HA 0.453 4.792 4.350 -0.019 0.000 0.278 229 E C -1.362 175.103 176.600 -0.226 0.000 0.902 229 E CA -0.480 55.934 56.400 0.024 0.000 0.758 229 E CB 2.123 31.894 29.700 0.119 0.000 1.213 229 E HN 0.625 nan 8.360 nan 0.000 0.426 230 S N 3.620 119.192 115.700 -0.215 0.000 2.690 230 S HA 0.795 5.253 4.470 -0.019 0.000 0.291 230 S C -0.224 174.075 174.600 -0.500 0.000 1.138 230 S CA -0.853 57.012 58.200 -0.558 0.000 1.013 230 S CB 1.590 64.585 63.200 -0.343 0.000 1.053 230 S HN 0.670 nan 8.310 nan 0.000 0.539 231 R N -1.069 119.060 120.500 -0.618 0.000 2.692 231 R HA 0.611 4.940 4.340 -0.019 0.000 0.269 231 R C -3.643 172.283 176.300 -0.623 0.000 1.030 231 R CA -2.010 53.800 56.100 -0.484 0.000 0.882 231 R CB 0.513 30.411 30.300 -0.670 0.000 1.250 231 R HN 0.377 nan 8.270 nan 0.000 0.465 232 P HA 0.078 nan 4.420 nan 0.000 0.278 232 P C -0.549 176.392 177.300 -0.597 0.000 1.238 232 P CA -0.402 62.082 63.100 -1.027 0.000 0.794 232 P CB 1.271 32.422 31.700 -0.915 0.000 0.955 233 S N 1.554 116.943 115.700 -0.518 0.000 2.528 233 S HA 0.125 4.584 4.470 -0.019 0.000 0.277 233 S C 1.251 175.707 174.600 -0.240 0.000 1.297 233 S CA -0.386 57.642 58.200 -0.288 0.000 1.052 233 S CB -0.087 63.006 63.200 -0.178 0.000 0.917 233 S HN 0.407 nan 8.310 nan 0.000 0.492 234 R N 2.568 122.966 120.500 -0.169 0.000 2.075 234 R HA 0.203 4.532 4.340 -0.019 0.000 0.220 234 R C 0.802 177.047 176.300 -0.092 0.000 1.118 234 R CA 0.535 56.555 56.100 -0.133 0.000 0.986 234 R CB -0.027 30.211 30.300 -0.103 0.000 0.884 234 R HN 0.411 nan 8.270 nan 0.000 0.439 235 K N 0.559 120.919 120.400 -0.066 0.000 2.402 235 K HA 0.136 4.445 4.320 -0.019 0.000 0.204 235 K C -0.471 176.117 176.600 -0.020 0.000 1.056 235 K CA -0.016 56.248 56.287 -0.039 0.000 1.069 235 K CB 0.853 33.337 32.500 -0.027 0.000 0.888 235 K HN -0.126 nan 8.250 nan 0.000 0.546 236 K N 1.280 121.666 120.400 -0.024 0.000 2.285 236 K HA 0.323 4.632 4.320 -0.019 0.000 0.286 236 K C -0.719 175.890 176.600 0.016 0.000 1.072 236 K CA -0.184 56.108 56.287 0.008 0.000 0.913 236 K CB 0.963 33.476 32.500 0.021 0.000 1.067 236 K HN 0.043 nan 8.250 nan 0.000 0.479 237 A N 4.245 127.100 122.820 0.058 0.000 2.522 237 A HA 0.208 4.517 4.320 -0.019 0.000 0.256 237 A C -0.286 177.455 177.584 0.262 0.000 1.086 237 A CA 0.112 52.218 52.037 0.115 0.000 0.763 237 A CB -0.783 18.315 19.000 0.164 0.000 1.024 237 A HN 0.922 nan 8.150 nan 0.000 0.502 238 F N -0.125 119.846 119.950 0.035 0.000 3.040 238 F HA -0.184 4.337 4.527 -0.011 0.000 0.298 238 F C 0.572 176.451 175.800 0.131 0.000 0.948 238 F CA 1.638 59.690 58.000 0.085 0.000 1.022 238 F CB -1.231 37.821 39.000 0.086 0.000 1.023 238 F HN 0.733 nan 8.300 nan 0.000 0.742 239 E N -0.758 119.556 120.200 0.191 0.000 2.312 239 E HA 0.534 4.873 4.350 -0.019 0.000 0.267 239 E C -0.907 175.781 176.600 0.146 0.000 0.894 239 E CA -0.888 55.643 56.400 0.218 0.000 0.773 239 E CB 2.297 32.073 29.700 0.127 0.000 1.241 239 E HN 0.238 nan 8.360 nan 0.000 0.432 240 Y N 0.296 120.578 120.300 -0.030 0.000 2.509 240 Y HA 0.379 4.921 4.550 -0.014 0.000 0.341 240 Y C -0.018 175.605 175.900 -0.462 0.000 1.038 240 Y CA -1.072 56.815 58.100 -0.355 0.000 1.089 240 Y CB 1.556 39.624 38.460 -0.652 0.000 1.241 240 Y HN 0.269 nan 8.280 nan 0.000 0.468 241 L N 2.278 123.158 121.223 -0.572 0.000 2.357 241 L HA 0.439 4.768 4.340 -0.019 0.000 0.273 241 L C -1.228 174.951 176.870 -1.152 0.000 1.080 241 L CA -0.032 54.441 54.840 -0.612 0.000 0.803 241 L CB 0.572 42.340 42.059 -0.486 0.000 1.174 241 L HN 0.413 nan 8.230 nan 0.000 0.443 242 F N 1.029 120.565 119.950 -0.690 0.000 2.565 242 F HA 0.518 5.034 4.527 -0.018 0.000 0.313 242 F C -0.837 174.542 175.800 -0.701 0.000 1.091 242 F CA -0.721 56.751 58.000 -0.881 0.000 0.915 242 F CB 1.455 39.651 39.000 -1.340 0.000 1.208 242 F HN 0.122 nan 8.300 nan 0.000 0.453 243 Y N 1.494 121.635 120.300 -0.266 0.000 2.377 243 Y HA 0.787 5.327 4.550 -0.016 0.000 0.339 243 Y C -0.119 175.774 175.900 -0.011 0.000 1.011 243 Y CA -2.016 55.959 58.100 -0.207 0.000 1.093 243 Y CB 1.713 39.940 38.460 -0.389 0.000 1.201 243 Y HN 0.687 nan 8.280 nan 0.000 0.455 244 A N 2.546 125.531 122.820 0.276 0.000 2.488 244 A HA 0.734 5.042 4.320 -0.019 0.000 0.298 244 A C -1.656 176.053 177.584 0.209 0.000 1.044 244 A CA -0.773 51.425 52.037 0.268 0.000 0.693 244 A CB 1.286 20.525 19.000 0.399 0.000 1.272 244 A HN 0.584 nan 8.150 nan 0.000 0.402 245 D N 0.903 121.394 120.400 0.152 0.000 2.457 245 D HA 0.807 5.436 4.640 -0.019 0.000 0.240 245 D C -0.731 175.611 176.300 0.070 0.000 1.041 245 D CA 0.284 54.301 54.000 0.030 0.000 0.861 245 D CB 1.888 42.761 40.800 0.122 0.000 1.394 245 D HN 0.563 nan 8.370 nan 0.000 0.473 246 F N -1.245 118.649 119.950 -0.093 0.000 2.693 246 F HA 0.510 5.027 4.527 -0.017 0.000 0.309 246 F C -1.419 174.324 175.800 -0.095 0.000 1.129 246 F CA -1.329 56.597 58.000 -0.123 0.000 0.948 246 F CB 0.954 39.792 39.000 -0.270 0.000 1.315 246 F HN -0.030 nan 8.300 nan 0.000 0.447 247 I N 2.658 123.390 120.570 0.270 0.000 2.379 247 I HA 0.642 4.801 4.170 -0.019 0.000 0.290 247 I C 0.494 176.765 176.117 0.258 0.000 1.063 247 I CA -0.163 61.209 61.300 0.119 0.000 1.351 247 I CB -0.189 37.858 38.000 0.079 0.000 1.410 247 I HN 0.949 nan 8.210 nan 0.000 0.505 248 G N 5.785 114.633 108.800 0.080 0.000 2.368 248 G HA2 0.233 4.182 3.960 -0.019 0.000 0.303 248 G HA3 0.233 4.182 3.960 -0.019 0.000 0.303 248 G C -1.631 173.276 174.900 0.012 0.000 1.590 248 G CA -0.979 44.223 45.100 0.170 0.000 0.938 248 G HN 0.577 nan 8.290 nan 0.000 0.675 249 H N 0.836 119.974 119.070 0.114 0.000 2.489 249 H HA 0.425 4.969 4.556 -0.019 0.000 0.322 249 H C 1.767 177.165 175.328 0.115 0.000 1.091 249 H CA -0.347 55.736 56.048 0.058 0.000 1.291 249 H CB 1.479 31.266 29.762 0.042 0.000 1.436 249 H HN 0.658 nan 8.280 nan 0.000 0.480 250 R N 1.674 122.291 120.500 0.196 0.000 2.249 250 R HA -0.164 4.165 4.340 -0.019 0.000 0.230 250 R C -0.265 176.140 176.300 0.176 0.000 1.121 250 R CA 1.731 57.951 56.100 0.199 0.000 0.997 250 R CB -0.160 30.222 30.300 0.136 0.000 0.867 250 R HN 0.574 nan 8.270 nan 0.000 0.465 251 E N 0.778 121.062 120.200 0.139 0.000 2.472 251 E HA 0.101 4.440 4.350 -0.019 0.000 0.196 251 E C -0.453 176.192 176.600 0.076 0.000 1.033 251 E CA -0.086 56.358 56.400 0.072 0.000 0.886 251 E CB 0.109 29.826 29.700 0.029 0.000 0.944 251 E HN 0.217 nan 8.360 nan 0.000 0.492 252 D N 1.507 121.982 120.400 0.125 0.000 2.488 252 D HA -0.059 4.570 4.640 -0.019 0.000 0.238 252 D C 0.965 177.339 176.300 0.122 0.000 1.138 252 D CA 0.272 54.339 54.000 0.112 0.000 0.873 252 D CB 0.952 41.856 40.800 0.174 0.000 1.183 252 D HN -0.037 nan 8.370 nan 0.000 0.458 253 Q N 2.325 122.177 119.800 0.086 0.000 2.084 253 Q HA -0.177 4.152 4.340 -0.019 0.000 0.202 253 Q C 1.526 177.577 176.000 0.084 0.000 0.978 253 Q CA 1.418 57.281 55.803 0.100 0.000 0.844 253 Q CB -0.129 28.646 28.738 0.063 0.000 0.898 253 Q HN 0.446 nan 8.270 nan 0.000 0.426 254 N N -1.034 117.698 118.700 0.054 0.000 2.104 254 N HA -0.145 4.584 4.740 -0.019 0.000 0.190 254 N C 1.414 176.920 175.510 -0.006 0.000 1.024 254 N CA 1.546 54.603 53.050 0.012 0.000 0.853 254 N CB -0.169 38.330 38.487 0.019 0.000 1.008 254 N HN 0.143 nan 8.380 nan 0.000 0.424 255 V N 0.503 120.458 119.914 0.069 0.000 2.295 255 V HA -0.249 3.860 4.120 -0.019 0.000 0.246 255 V C 2.336 178.477 176.094 0.079 0.000 1.049 255 V CA 2.099 64.459 62.300 0.099 0.000 1.024 255 V CB -0.952 31.031 31.823 0.267 0.000 0.648 255 V HN 0.571 nan 8.190 nan 0.000 0.447 256 H N 0.397 119.489 119.070 0.037 0.000 2.353 256 H HA -0.166 4.380 4.556 -0.017 0.000 0.300 256 H C 2.268 177.574 175.328 -0.036 0.000 1.090 256 H CA 1.869 57.928 56.048 0.018 0.000 1.327 256 H CB 0.082 29.858 29.762 0.023 0.000 1.383 256 H HN 0.391 nan 8.280 nan 0.000 0.508 257 N N 0.882 119.464 118.700 -0.196 0.000 2.104 257 N HA -0.123 4.606 4.740 -0.019 0.000 0.190 257 N C 2.121 177.450 175.510 -0.303 0.000 1.024 257 N CA 1.247 54.142 53.050 -0.257 0.000 0.853 257 N CB -0.605 37.799 38.487 -0.138 0.000 1.008 257 N HN 0.449 nan 8.380 nan 0.000 0.424 258 A N 1.151 123.782 122.820 -0.313 0.000 1.883 258 A HA -0.118 4.191 4.320 -0.019 0.000 0.217 258 A C 2.146 179.418 177.584 -0.520 0.000 1.186 258 A CA 1.065 52.794 52.037 -0.512 0.000 0.624 258 A CB -0.594 17.969 19.000 -0.729 0.000 0.822 258 A HN 0.124 nan 8.150 nan 0.000 0.444 259 L N -0.099 120.920 121.223 -0.340 0.000 2.005 259 L HA -0.111 4.217 4.340 -0.019 0.000 0.207 259 L C 2.550 179.274 176.870 -0.243 0.000 1.072 259 L CA 1.825 56.540 54.840 -0.207 0.000 0.744 259 L CB -1.352 40.692 42.059 -0.024 0.000 0.895 259 L HN 0.392 nan 8.230 nan 0.000 0.433 260 E N -0.484 119.524 120.200 -0.319 0.000 2.038 260 E HA -0.271 4.068 4.350 -0.019 0.000 0.195 260 E C 1.957 178.423 176.600 -0.222 0.000 1.000 260 E CA 1.332 57.567 56.400 -0.275 0.000 0.803 260 E CB -0.527 28.955 29.700 -0.364 0.000 0.750 260 E HN 0.581 nan 8.360 nan 0.000 0.448 261 N N 0.301 118.854 118.700 -0.245 0.000 2.021 261 N HA -0.234 4.495 4.740 -0.019 0.000 0.198 261 N C 2.056 177.462 175.510 -0.174 0.000 1.041 261 N CA 1.267 54.209 53.050 -0.181 0.000 0.862 261 N CB -0.154 38.201 38.487 -0.220 0.000 1.048 261 N HN 0.000 nan 8.380 nan 0.000 0.427 262 L N 1.644 122.650 121.223 -0.363 0.000 2.051 262 L HA -0.180 4.149 4.340 -0.019 0.000 0.214 262 L C 2.162 178.645 176.870 -0.645 0.000 1.076 262 L CA 1.661 56.118 54.840 -0.637 0.000 0.758 262 L CB -0.354 41.338 42.059 -0.611 0.000 0.890 262 L HN 0.185 nan 8.230 nan 0.000 0.433 263 R N -0.639 119.663 120.500 -0.329 0.000 2.237 263 R HA -0.132 4.197 4.340 -0.019 0.000 0.219 263 R C 1.984 178.199 176.300 -0.142 0.000 1.080 263 R CA 1.031 57.008 56.100 -0.206 0.000 0.995 263 R CB -0.322 29.914 30.300 -0.108 0.000 0.875 263 R HN 0.548 nan 8.270 nan 0.000 0.462 264 E N -0.052 120.089 120.200 -0.098 0.000 2.171 264 E HA -0.210 4.128 4.350 -0.019 0.000 0.197 264 E C 1.026 177.726 176.600 0.167 0.000 0.997 264 E CA 1.787 58.224 56.400 0.061 0.000 0.810 264 E CB 0.042 29.837 29.700 0.160 0.000 0.738 264 E HN 0.542 nan 8.360 nan 0.000 0.467 265 F N -2.905 117.015 119.950 -0.050 0.000 2.912 265 F HA 0.495 5.022 4.527 0.000 0.000 0.357 265 F C 0.485 176.292 175.800 0.012 0.000 1.003 265 F CA -0.494 57.492 58.000 -0.022 0.000 1.132 265 F CB 0.051 39.029 39.000 -0.036 0.000 1.055 265 F HN -0.205 nan 8.300 nan 0.000 0.572 266 A N 2.291 124.763 122.820 -0.580 0.000 2.540 266 A HA 0.435 4.743 4.320 -0.019 0.000 0.239 266 A C 0.623 178.187 177.584 -0.034 0.000 1.061 266 A CA 0.550 52.437 52.037 -0.250 0.000 0.758 266 A CB -0.219 18.609 19.000 -0.288 0.000 0.991 266 A HN 0.398 nan 8.150 nan 0.000 0.502 270 K N 2.652 123.150 120.400 0.163 0.000 2.270 270 K HA 0.824 5.133 4.320 -0.019 0.000 0.255 270 K C -1.263 175.426 176.600 0.149 0.000 0.936 270 K CA -0.618 55.748 56.287 0.131 0.000 0.809 270 K CB 2.225 34.791 32.500 0.109 0.000 1.131 270 K HN 0.502 nan 8.250 nan 0.000 0.427 271 V N 6.796 126.781 119.914 0.119 0.000 2.348 271 V HA 0.122 4.231 4.120 -0.019 0.000 0.270 271 V C 1.171 177.304 176.094 0.065 0.000 1.037 271 V CA -0.362 62.005 62.300 0.110 0.000 0.872 271 V CB 0.952 32.839 31.823 0.107 0.000 1.002 271 V HN 0.828 nan 8.190 nan 0.000 0.464 272 L N 4.073 125.326 121.223 0.050 0.000 2.240 272 L HA 0.394 4.723 4.340 -0.019 0.000 0.211 272 L C 1.120 177.965 176.870 -0.041 0.000 1.106 272 L CA 0.998 55.831 54.840 -0.012 0.000 0.793 272 L CB -0.316 41.716 42.059 -0.045 0.000 0.927 272 L HN 0.853 nan 8.230 nan 0.000 0.446 273 G N -1.347 107.459 108.800 0.011 0.000 2.347 273 G HA2 0.163 4.112 3.960 -0.019 0.000 0.303 273 G HA3 0.163 4.112 3.960 -0.019 0.000 0.303 273 G C -1.414 173.508 174.900 0.038 0.000 1.481 273 G CA -0.760 44.370 45.100 0.051 0.000 0.914 273 G HN -0.165 nan 8.290 nan 0.000 0.638 274 S N -0.065 115.630 115.700 -0.007 0.000 2.451 274 S HA 0.884 5.343 4.470 -0.019 0.000 0.301 274 S C -0.865 173.695 174.600 -0.067 0.000 1.116 274 S CA -0.468 57.617 58.200 -0.192 0.000 1.093 274 S CB 0.894 64.033 63.200 -0.102 0.000 1.017 274 S HN 1.216 nan 8.310 nan 0.000 0.482 275 Y N -0.867 119.380 120.300 -0.088 0.000 2.624 275 Y HA 0.818 5.357 4.550 -0.019 0.000 0.334 275 Y C 0.000 175.894 175.900 -0.010 0.000 1.155 275 Y CA -1.389 56.685 58.100 -0.043 0.000 1.046 275 Y CB 0.469 38.889 38.460 -0.066 0.000 1.316 275 Y HN 0.692 nan 8.280 nan 0.000 0.457 276 G N 0.224 109.167 108.800 0.239 0.000 2.828 276 G HA2 0.609 4.557 3.960 -0.019 0.000 0.244 276 G HA3 0.609 4.557 3.960 -0.019 0.000 0.244 276 G C -1.584 173.485 174.900 0.282 0.000 1.365 276 G CA -0.891 44.318 45.100 0.182 0.000 1.041 276 G HN 0.942 nan 8.290 nan 0.000 0.560 277 V N -0.910 119.136 119.914 0.219 0.000 2.735 277 V HA 0.668 4.777 4.120 -0.019 0.000 0.310 277 V C -0.944 175.251 176.094 0.169 0.000 1.061 277 V CA -0.637 61.809 62.300 0.244 0.000 0.913 277 V CB 2.017 34.003 31.823 0.273 0.000 1.005 277 V HN 0.479 nan 8.190 nan 0.000 0.428 278 V N 6.371 126.377 119.914 0.153 0.000 2.459 278 V HA 0.572 4.681 4.120 -0.019 0.000 0.295 278 V C -0.087 176.015 176.094 0.014 0.000 1.029 278 V CA -0.764 61.544 62.300 0.012 0.000 0.874 278 V CB 1.850 33.557 31.823 -0.193 0.000 0.985 278 V HN 0.925 nan 8.190 nan 0.000 0.438 279 N N 4.355 123.051 118.700 -0.007 0.000 2.489 279 N HA 0.607 5.336 4.740 -0.019 0.000 0.284 279 N C -2.258 173.232 175.510 -0.034 0.000 1.158 279 N CA -1.216 51.843 53.050 0.015 0.000 0.965 279 N CB 1.095 39.593 38.487 0.017 0.000 1.195 279 N HN 0.417 nan 8.380 nan 0.000 0.506 280 P HA 0.000 nan 4.420 nan 0.000 0.216 280 P CA 0.000 63.081 63.100 -0.031 0.000 0.800 280 P CB 0.000 31.698 31.700 -0.003 0.000 0.726