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 1a81_1_E DATA FIRST_RESID 9 DATA SEQUENCE SANHLPFFFG NITREEAEDY LVQGGMSDGL YLLRQSRNYL GGFALSVAHG DATA SEQUENCE RKAHHYTIER ELNGTYAIAG GRTHASPADL CHYHSQESDG LVCLLKKPFN DATA SEQUENCE RPQGVQPKTX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXPQLEKLI DATA SEQUENCE ATTAHEKMPW FHGKISREES EQIVLIGSKT NGKFLIRARD NNGSYALCLL DATA SEQUENCE HEGKVLHYRI DKDKTGKLSI PEGKKFDTLW QLVEHYSYKA DGLLRVLTVP DATA SEQUENCE CQKI 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.443 174.600 -0.262 0.000 1.055 9 S CA 0.000 58.169 58.200 -0.051 0.000 1.107 9 S CB 0.000 63.162 63.200 -0.063 0.000 0.593 10 A N 0.865 123.506 122.820 -0.298 0.000 2.142 10 A HA 0.094 4.414 4.320 -0.000 0.000 0.208 10 A C 1.540 178.883 177.584 -0.402 0.000 1.344 10 A CA 0.969 52.757 52.037 -0.416 0.000 1.045 10 A CB -1.061 17.372 19.000 -0.945 0.000 0.784 10 A HN 0.777 nan 8.150 nan 0.000 0.509 11 N N 0.476 118.915 118.700 -0.434 0.000 2.091 11 N HA -0.252 4.488 4.740 -0.000 0.000 0.193 11 N C 1.465 176.915 175.510 -0.100 0.000 1.021 11 N CA 2.155 55.109 53.050 -0.159 0.000 0.862 11 N CB -0.425 37.942 38.487 -0.199 0.000 1.018 11 N HN 0.872 nan 8.380 nan 0.000 0.429 12 H N 0.391 119.456 119.070 -0.009 0.000 2.353 12 H HA 0.037 4.593 4.556 -0.000 0.000 0.300 12 H C 0.254 175.553 175.328 -0.049 0.000 1.090 12 H CA 0.249 56.287 56.048 -0.016 0.000 1.327 12 H CB -1.017 28.727 29.762 -0.029 0.000 1.383 12 H HN 0.101 nan 8.280 nan 0.000 0.508 13 L N 3.831 125.149 121.223 0.158 0.000 2.737 13 L HA -0.024 4.316 4.340 -0.000 0.000 0.275 13 L C -1.111 175.675 176.870 -0.140 0.000 1.179 13 L CA -0.677 54.054 54.840 -0.180 0.000 0.970 13 L CB -0.101 41.612 42.059 -0.577 0.000 1.268 13 L HN 0.278 nan 8.230 nan 0.000 0.485 14 P HA -0.178 nan 4.420 nan 0.000 0.225 14 P C 0.665 178.030 177.300 0.108 0.000 1.148 14 P CA 1.224 64.387 63.100 0.105 0.000 0.779 14 P CB -0.014 31.787 31.700 0.169 0.000 0.780 15 F N -2.522 117.380 119.950 -0.079 0.000 2.837 15 F HA 0.542 5.069 4.527 -0.000 0.000 0.298 15 F C -0.275 175.223 175.800 -0.504 0.000 1.161 15 F CA -1.929 55.885 58.000 -0.310 0.000 1.353 15 F CB -0.728 38.135 39.000 -0.228 0.000 0.951 15 F HN -0.298 nan 8.300 nan 0.000 0.508 16 F N 2.109 121.616 119.950 -0.738 0.000 2.507 16 F HA 0.686 5.212 4.527 -0.000 0.000 0.325 16 F C -1.922 173.719 175.800 -0.265 0.000 1.116 16 F CA -2.460 55.189 58.000 -0.585 0.000 0.930 16 F CB 1.129 39.887 39.000 -0.404 0.000 1.146 16 F HN -0.099 nan 8.300 nan 0.000 0.447 17 F N 5.613 124.941 119.950 -1.038 0.000 2.434 17 F HA 0.505 5.031 4.527 -0.000 0.000 0.367 17 F C 1.021 176.200 175.800 -1.034 0.000 1.093 17 F CA -1.231 56.255 58.000 -0.857 0.000 1.085 17 F CB 0.542 39.255 39.000 -0.480 0.000 1.322 17 F HN 0.763 nan 8.300 nan 0.000 0.452 18 G N 2.252 110.537 108.800 -0.859 0.000 3.304 18 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.859 18 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.859 18 G C 0.486 175.272 174.900 -0.190 0.000 0.958 18 G CA 0.479 45.338 45.100 -0.403 0.000 0.765 18 G HN 0.550 nan 8.290 nan 0.000 1.149 19 N N 0.506 119.146 118.700 -0.099 0.000 2.602 19 N HA 0.398 5.138 4.740 -0.000 0.000 0.238 19 N C -0.959 174.483 175.510 -0.113 0.000 1.084 19 N CA -0.275 52.717 53.050 -0.098 0.000 0.952 19 N CB 0.102 38.520 38.487 -0.115 0.000 1.244 19 N HN 0.242 nan 8.380 nan 0.000 0.512 20 I N 0.555 121.065 120.570 -0.100 0.000 2.750 20 I HA 0.300 4.470 4.170 -0.000 0.000 0.308 20 I C 0.854 176.887 176.117 -0.140 0.000 1.016 20 I CA -0.589 60.662 61.300 -0.081 0.000 1.098 20 I CB 1.921 39.928 38.000 0.011 0.000 1.279 20 I HN 0.335 nan 8.210 nan 0.000 0.454 21 T N 2.940 117.389 114.554 -0.175 0.000 2.913 21 T HA 0.285 4.635 4.350 -0.000 0.000 0.287 21 T C 1.381 175.974 174.700 -0.178 0.000 1.008 21 T CA -0.227 61.700 62.100 -0.288 0.000 1.067 21 T CB 0.779 69.385 68.868 -0.436 0.000 0.996 21 T HN 0.703 nan 8.240 nan 0.000 0.513 22 R N 1.743 122.095 120.500 -0.246 0.000 2.115 22 R HA -0.223 4.117 4.340 -0.000 0.000 0.239 22 R C 1.711 177.942 176.300 -0.115 0.000 1.133 22 R CA 2.506 58.433 56.100 -0.288 0.000 0.935 22 R CB -0.679 29.368 30.300 -0.422 0.000 0.853 22 R HN 0.801 nan 8.270 nan 0.000 0.433 23 E N 0.766 120.935 120.200 -0.052 0.000 2.026 23 E HA -0.244 4.106 4.350 -0.000 0.000 0.206 23 E C 1.883 178.495 176.600 0.020 0.000 1.028 23 E CA 2.031 58.447 56.400 0.028 0.000 0.845 23 E CB -0.412 29.357 29.700 0.115 0.000 0.772 23 E HN 0.501 nan 8.360 nan 0.000 0.462 24 E N -0.503 119.708 120.200 0.018 0.000 2.236 24 E HA -0.336 4.013 4.350 -0.000 0.000 0.205 24 E C 1.703 178.325 176.600 0.038 0.000 1.028 24 E CA 1.396 57.789 56.400 -0.012 0.000 0.827 24 E CB -0.135 29.570 29.700 0.009 0.000 0.735 24 E HN 0.317 nan 8.360 nan 0.000 0.470 25 A N 0.501 123.383 122.820 0.104 0.000 1.861 25 A HA -0.121 4.199 4.320 -0.000 0.000 0.212 25 A C 1.824 179.500 177.584 0.153 0.000 1.199 25 A CA 1.098 53.256 52.037 0.201 0.000 0.613 25 A CB -0.368 18.732 19.000 0.168 0.000 0.846 25 A HN 0.243 nan 8.150 nan 0.000 0.446 26 E N 0.530 120.814 120.200 0.139 0.000 2.147 26 E HA -0.248 4.101 4.350 -0.000 0.000 0.199 26 E C 1.300 177.935 176.600 0.058 0.000 1.005 26 E CA 1.303 57.775 56.400 0.121 0.000 0.810 26 E CB -0.315 29.462 29.700 0.128 0.000 0.736 26 E HN 0.542 nan 8.360 nan 0.000 0.460 27 D N 0.408 120.811 120.400 0.004 0.000 2.106 27 D HA -0.184 4.456 4.640 -0.000 0.000 0.194 27 D C 1.836 178.105 176.300 -0.052 0.000 0.988 27 D CA 1.242 55.198 54.000 -0.074 0.000 0.845 27 D CB -0.757 39.922 40.800 -0.202 0.000 0.990 27 D HN 0.185 nan 8.370 nan 0.000 0.448 28 Y N 1.289 121.523 120.300 -0.110 0.000 2.133 28 Y HA -0.243 4.307 4.550 -0.000 0.000 0.279 28 Y C 2.591 178.389 175.900 -0.170 0.000 1.209 28 Y CA 0.878 58.822 58.100 -0.259 0.000 1.152 28 Y CB -0.786 37.334 38.460 -0.565 0.000 0.961 28 Y HN 0.029 nan 8.280 nan 0.000 0.512 29 L N -0.604 120.658 121.223 0.065 0.000 1.997 29 L HA -0.269 4.071 4.340 -0.000 0.000 0.216 29 L C 2.536 179.562 176.870 0.260 0.000 1.074 29 L CA 2.058 57.012 54.840 0.191 0.000 0.763 29 L CB -1.235 40.903 42.059 0.132 0.000 0.890 29 L HN 0.346 nan 8.230 nan 0.000 0.434 30 V N -1.578 118.434 119.914 0.163 0.000 2.488 30 V HA -0.223 3.897 4.120 -0.000 0.000 0.246 30 V C 2.290 178.486 176.094 0.171 0.000 1.046 30 V CA 1.482 63.862 62.300 0.133 0.000 1.053 30 V CB -0.871 30.995 31.823 0.071 0.000 0.679 30 V HN 0.599 nan 8.190 nan 0.000 0.458 31 Q N 2.013 121.928 119.800 0.191 0.000 2.515 31 Q HA 0.027 4.367 4.340 -0.000 0.000 0.215 31 Q C 1.697 177.923 176.000 0.378 0.000 0.983 31 Q CA 2.160 58.095 55.803 0.221 0.000 0.905 31 Q CB -0.707 28.135 28.738 0.173 0.000 0.961 31 Q HN 0.681 nan 8.270 nan 0.000 0.503 32 G N -2.147 106.955 108.800 0.503 0.000 3.274 32 G HA2 0.455 4.415 3.960 -0.000 0.000 0.250 32 G HA3 0.455 4.415 3.960 -0.000 0.000 0.250 32 G C 0.760 175.740 174.900 0.133 0.000 1.024 32 G CA 0.037 45.374 45.100 0.394 0.000 0.840 32 G HN 0.652 nan 8.290 nan 0.000 0.522 33 G N -0.461 108.427 108.800 0.145 0.000 2.699 33 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.198 33 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.198 33 G C 0.715 175.668 174.900 0.089 0.000 1.033 33 G CA 0.287 45.434 45.100 0.079 0.000 0.728 33 G HN 1.040 nan 8.290 nan 0.000 0.484 34 M N 1.135 120.814 119.600 0.131 0.000 2.682 34 M HA -0.168 4.312 4.480 -0.000 0.000 0.196 34 M C 0.770 177.121 176.300 0.085 0.000 0.542 34 M CA 1.362 56.729 55.300 0.111 0.000 0.593 34 M CB -1.902 30.745 32.600 0.079 0.000 2.183 34 M HN 1.670 nan 8.290 nan 0.000 0.663 35 S N -0.025 115.725 115.700 0.084 0.000 2.488 35 S HA 0.406 4.875 4.470 -0.000 0.000 0.278 35 S C 0.088 174.743 174.600 0.092 0.000 1.259 35 S CA -0.710 57.528 58.200 0.064 0.000 1.061 35 S CB 0.613 63.840 63.200 0.046 0.000 0.910 35 S HN 0.405 nan 8.310 nan 0.000 0.491 36 D N 2.648 123.096 120.400 0.080 0.000 2.730 36 D HA 0.279 4.919 4.640 -0.000 0.000 0.225 36 D C 1.495 177.898 176.300 0.171 0.000 1.107 36 D CA 2.248 56.332 54.000 0.140 0.000 0.837 36 D CB -0.159 40.701 40.800 0.099 0.000 1.171 36 D HN 1.073 nan 8.370 nan 0.000 0.498 37 G N 1.535 110.465 108.800 0.216 0.000 2.176 37 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.253 37 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.253 37 G C 0.271 175.319 174.900 0.247 0.000 0.979 37 G CA -0.189 45.026 45.100 0.192 0.000 0.641 37 G HN 0.499 nan 8.290 nan 0.000 0.530 38 L N 0.702 122.055 121.223 0.217 0.000 2.371 38 L HA 0.684 5.024 4.340 -0.000 0.000 0.272 38 L C 0.628 177.671 176.870 0.288 0.000 1.124 38 L CA -0.494 54.462 54.840 0.192 0.000 0.816 38 L CB 0.852 43.015 42.059 0.174 0.000 1.129 38 L HN 0.460 nan 8.230 nan 0.000 0.448 39 Y N 3.390 123.751 120.300 0.102 0.000 2.705 39 Y HA 0.732 5.282 4.550 -0.000 0.000 0.332 39 Y C -1.377 174.588 175.900 0.108 0.000 1.221 39 Y CA -1.686 56.468 58.100 0.090 0.000 1.059 39 Y CB 1.275 39.754 38.460 0.032 0.000 1.298 39 Y HN 0.443 nan 8.280 nan 0.000 0.459 40 L N 0.335 121.721 121.223 0.272 0.000 2.672 40 L HA 0.617 4.957 4.340 -0.000 0.000 0.256 40 L C -2.425 174.588 176.870 0.237 0.000 0.946 40 L CA -0.862 54.085 54.840 0.178 0.000 0.889 40 L CB 2.226 44.232 42.059 -0.088 0.000 1.441 40 L HN 0.952 nan 8.230 nan 0.000 0.418 41 L N 3.088 124.432 121.223 0.201 0.000 2.295 41 L HA 0.711 5.051 4.340 -0.000 0.000 0.285 41 L C -0.501 176.505 176.870 0.227 0.000 1.035 41 L CA -0.466 54.489 54.840 0.191 0.000 0.806 41 L CB 1.414 43.517 42.059 0.073 0.000 1.214 41 L HN 1.048 nan 8.230 nan 0.000 0.426 42 R N 3.544 124.246 120.500 0.338 0.000 2.771 42 R HA 0.361 4.701 4.340 -0.000 0.000 0.274 42 R C -1.151 175.521 176.300 0.619 0.000 0.987 42 R CA -0.831 55.467 56.100 0.329 0.000 0.908 42 R CB 1.722 32.087 30.300 0.108 0.000 1.213 42 R HN 0.678 nan 8.270 nan 0.000 0.468 43 Q N 2.811 122.974 119.800 0.604 0.000 2.286 43 Q HA 0.140 4.480 4.340 -0.000 0.000 0.267 43 Q C -0.565 175.438 176.000 0.006 0.000 1.028 43 Q CA -0.176 55.788 55.803 0.268 0.000 0.901 43 Q CB 1.280 30.142 28.738 0.208 0.000 1.183 43 Q HN 0.592 nan 8.270 nan 0.000 0.392 44 S N 2.871 118.514 115.700 -0.095 0.000 2.572 44 S HA 0.049 4.519 4.470 -0.000 0.000 0.267 44 S C 0.546 175.057 174.600 -0.148 0.000 1.361 44 S CA -0.000 58.138 58.200 -0.103 0.000 1.009 44 S CB 0.486 63.644 63.200 -0.071 0.000 0.888 44 S HN 0.871 nan 8.310 nan 0.000 0.553 45 R N 0.603 120.984 120.500 -0.199 0.000 2.487 45 R HA 0.217 4.557 4.340 -0.000 0.000 0.272 45 R C 0.543 176.737 176.300 -0.176 0.000 0.928 45 R CA 0.136 56.111 56.100 -0.208 0.000 1.077 45 R CB 0.172 30.317 30.300 -0.258 0.000 1.265 45 R HN 0.748 nan 8.270 nan 0.000 0.537 46 N N -0.690 117.832 118.700 -0.296 0.000 2.143 46 N HA 0.023 4.763 4.740 -0.000 0.000 0.222 46 N C -0.852 174.557 175.510 -0.169 0.000 1.264 46 N CA 0.008 52.846 53.050 -0.353 0.000 0.897 46 N CB 0.786 38.706 38.487 -0.944 0.000 1.092 46 N HN -0.038 nan 8.380 nan 0.000 0.516 47 Y N 1.300 121.548 120.300 -0.088 0.000 2.373 47 Y HA 0.393 4.942 4.550 -0.000 0.000 0.336 47 Y C 0.001 175.881 175.900 -0.032 0.000 0.979 47 Y CA -1.637 56.432 58.100 -0.050 0.000 1.080 47 Y CB 1.279 39.703 38.460 -0.060 0.000 1.190 47 Y HN -0.144 nan 8.280 nan 0.000 0.446 48 L N 2.944 124.272 121.223 0.176 0.000 2.601 48 L HA 0.070 4.409 4.340 -0.000 0.000 0.277 48 L C 1.503 178.399 176.870 0.045 0.000 1.219 48 L CA 1.619 56.526 54.840 0.111 0.000 0.915 48 L CB -0.295 41.827 42.059 0.105 0.000 1.160 48 L HN 1.029 nan 8.230 nan 0.000 0.494 49 G N 3.320 112.114 108.800 -0.010 0.000 2.230 49 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.270 49 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.270 49 G C 0.838 175.590 174.900 -0.248 0.000 0.987 49 G CA 0.756 45.791 45.100 -0.109 0.000 0.664 49 G HN 1.021 nan 8.290 nan 0.000 0.539 50 G N -1.231 107.490 108.800 -0.133 0.000 2.583 50 G HA2 0.534 4.494 3.960 -0.000 0.000 0.275 50 G HA3 0.534 4.494 3.960 -0.000 0.000 0.275 50 G C -0.254 174.438 174.900 -0.346 0.000 1.342 50 G CA -0.111 44.949 45.100 -0.066 0.000 1.030 50 G HN 0.403 nan 8.290 nan 0.000 0.520 51 F N -2.041 117.899 119.950 -0.017 0.000 2.754 51 F HA 0.681 5.208 4.527 -0.000 0.000 0.320 51 F C 0.235 176.041 175.800 0.009 0.000 1.156 51 F CA -0.375 57.603 58.000 -0.038 0.000 0.950 51 F CB 2.018 40.924 39.000 -0.157 0.000 1.388 51 F HN 0.686 nan 8.300 nan 0.000 0.485 52 A N 1.555 124.555 122.820 0.300 0.000 2.455 52 A HA 0.738 5.058 4.320 -0.000 0.000 0.300 52 A C -2.170 175.537 177.584 0.205 0.000 1.040 52 A CA -0.571 51.581 52.037 0.192 0.000 0.697 52 A CB 1.666 20.734 19.000 0.113 0.000 1.265 52 A HN 0.737 nan 8.150 nan 0.000 0.407 53 L N 2.417 123.763 121.223 0.205 0.000 2.322 53 L HA 0.708 5.048 4.340 -0.000 0.000 0.281 53 L C -0.534 176.496 176.870 0.267 0.000 1.014 53 L CA -0.331 54.637 54.840 0.213 0.000 0.815 53 L CB 1.960 44.103 42.059 0.141 0.000 1.247 53 L HN 0.859 nan 8.230 nan 0.000 0.421 54 S N 4.366 120.222 115.700 0.259 0.000 2.561 54 S HA 0.718 5.188 4.470 -0.000 0.000 0.303 54 S C -0.586 174.139 174.600 0.207 0.000 1.110 54 S CA -0.739 57.592 58.200 0.218 0.000 1.034 54 S CB 1.787 65.159 63.200 0.286 0.000 1.010 54 S HN 0.499 nan 8.310 nan 0.000 0.482 55 V N -0.730 119.290 119.914 0.176 0.000 2.841 55 V HA 0.978 5.098 4.120 -0.000 0.000 0.310 55 V C -0.159 176.080 176.094 0.241 0.000 1.090 55 V CA -1.260 61.179 62.300 0.232 0.000 0.930 55 V CB 1.179 33.136 31.823 0.222 0.000 1.014 55 V HN 1.204 nan 8.190 nan 0.000 0.425 56 A N 3.308 126.271 122.820 0.237 0.000 2.309 56 A HA 0.774 5.094 4.320 -0.000 0.000 0.290 56 A C -0.342 177.428 177.584 0.310 0.000 1.206 56 A CA 0.099 52.273 52.037 0.228 0.000 0.850 56 A CB -0.492 18.611 19.000 0.173 0.000 1.118 56 A HN 1.834 nan 8.150 nan 0.000 0.523 57 H N 0.507 119.729 119.070 0.254 0.000 3.163 57 H HA 0.449 5.005 4.556 -0.000 0.000 0.322 57 H C 0.238 175.722 175.328 0.260 0.000 1.047 57 H CA 0.606 56.772 56.048 0.196 0.000 1.418 57 H CB 0.821 30.634 29.762 0.085 0.000 2.016 57 H HN 1.657 nan 8.280 nan 0.000 0.454 58 G N 4.025 112.617 108.800 -0.348 0.000 2.165 58 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.226 58 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.226 58 G C 0.619 175.494 174.900 -0.041 0.000 1.035 58 G CA 0.446 45.438 45.100 -0.181 0.000 0.744 58 G HN 1.079 nan 8.290 nan 0.000 0.501 59 R N -2.221 118.254 120.500 -0.042 0.000 4.022 59 R HA -0.252 4.088 4.340 -0.000 0.000 0.428 59 R C 1.092 177.383 176.300 -0.015 0.000 1.051 59 R CA 2.187 58.278 56.100 -0.014 0.000 1.502 59 R CB -1.526 28.762 30.300 -0.020 0.000 2.112 59 R HN 0.612 nan 8.270 nan 0.000 0.547 60 K N 1.099 121.481 120.400 -0.029 0.000 2.127 60 K HA 0.713 5.033 4.320 -0.000 0.000 0.240 60 K C -0.013 176.455 176.600 -0.219 0.000 1.024 60 K CA -0.046 56.155 56.287 -0.142 0.000 0.918 60 K CB 1.134 33.489 32.500 -0.242 0.000 1.108 60 K HN 0.166 nan 8.250 nan 0.000 0.485 61 A N 1.369 123.980 122.820 -0.350 0.000 2.337 61 A HA 0.440 4.760 4.320 -0.000 0.000 0.329 61 A C -1.043 176.122 177.584 -0.699 0.000 1.146 61 A CA -0.697 51.122 52.037 -0.364 0.000 0.800 61 A CB 0.577 19.429 19.000 -0.247 0.000 1.220 61 A HN 0.665 nan 8.150 nan 0.000 0.472 62 H N 2.051 120.929 119.070 -0.320 0.000 2.547 62 H HA 0.354 4.909 4.556 -0.000 0.000 0.342 62 H C -1.105 173.906 175.328 -0.527 0.000 1.048 62 H CA -0.416 55.425 56.048 -0.346 0.000 1.204 62 H CB 1.332 31.049 29.762 -0.074 0.000 1.493 62 H HN 0.690 nan 8.280 nan 0.000 0.511 63 H N 3.395 122.324 119.070 -0.235 0.000 2.511 63 H HA 0.209 4.765 4.556 -0.000 0.000 0.328 63 H C -0.786 174.272 175.328 -0.449 0.000 1.044 63 H CA -0.280 55.627 56.048 -0.234 0.000 1.212 63 H CB 0.821 30.482 29.762 -0.168 0.000 1.428 63 H HN 0.555 nan 8.280 nan 0.000 0.483 64 Y N 0.576 120.954 120.300 0.131 0.000 2.409 64 Y HA 0.194 4.744 4.550 -0.000 0.000 0.343 64 Y C 0.769 176.702 175.900 0.056 0.000 0.973 64 Y CA -0.631 57.505 58.100 0.059 0.000 1.064 64 Y CB 2.256 40.713 38.460 -0.005 0.000 1.207 64 Y HN 0.436 nan 8.280 nan 0.000 0.452 65 T N 4.640 119.322 114.554 0.213 0.000 2.749 65 T HA 0.555 4.905 4.350 -0.000 0.000 0.287 65 T C -0.556 174.249 174.700 0.174 0.000 0.970 65 T CA -0.476 61.724 62.100 0.166 0.000 0.980 65 T CB -0.149 68.801 68.868 0.136 0.000 0.924 65 T HN 0.507 nan 8.240 nan 0.000 0.456 66 I N 6.207 126.875 120.570 0.163 0.000 2.282 66 I HA 0.241 4.411 4.170 -0.000 0.000 0.290 66 I C 0.788 177.016 176.117 0.185 0.000 1.090 66 I CA -0.550 60.831 61.300 0.135 0.000 1.231 66 I CB 0.430 38.490 38.000 0.100 0.000 1.434 66 I HN 0.659 nan 8.210 nan 0.000 0.487 67 E N 5.680 125.975 120.200 0.158 0.000 2.349 67 E HA 0.369 4.719 4.350 -0.000 0.000 0.265 67 E C -0.148 176.564 176.600 0.186 0.000 1.064 67 E CA -1.049 55.426 56.400 0.124 0.000 0.886 67 E CB 0.934 30.616 29.700 -0.030 0.000 1.036 67 E HN 0.377 nan 8.360 nan 0.000 0.413 68 R N 1.765 122.385 120.500 0.200 0.000 2.216 68 R HA 0.102 4.441 4.340 -0.000 0.000 0.332 68 R C -0.502 175.829 176.300 0.052 0.000 1.056 68 R CA -0.307 55.949 56.100 0.261 0.000 0.901 68 R CB 0.574 31.077 30.300 0.337 0.000 1.039 68 R HN 0.281 nan 8.270 nan 0.000 0.456 69 E N 4.342 124.534 120.200 -0.012 0.000 2.384 69 E HA 0.010 4.360 4.350 -0.000 0.000 0.266 69 E C 0.764 177.323 176.600 -0.069 0.000 1.012 69 E CA -0.186 56.184 56.400 -0.049 0.000 0.901 69 E CB 0.514 30.178 29.700 -0.059 0.000 0.967 69 E HN 0.648 nan 8.360 nan 0.000 0.435 70 L N 2.555 123.748 121.223 -0.051 0.000 2.103 70 L HA -0.313 4.027 4.340 -0.000 0.000 0.215 70 L C 1.450 178.285 176.870 -0.058 0.000 1.080 70 L CA 1.589 56.401 54.840 -0.046 0.000 0.764 70 L CB -0.973 41.064 42.059 -0.036 0.000 0.890 70 L HN 0.420 nan 8.230 nan 0.000 0.435 71 N N 0.535 119.193 118.700 -0.070 0.000 2.585 71 N HA -0.063 4.676 4.740 -0.000 0.000 0.188 71 N C 1.522 176.966 175.510 -0.110 0.000 1.102 71 N CA 1.119 54.123 53.050 -0.077 0.000 0.920 71 N CB -0.199 38.244 38.487 -0.073 0.000 0.963 71 N HN 0.576 nan 8.380 nan 0.000 0.447 72 G N 0.601 109.310 108.800 -0.151 0.000 2.132 72 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.234 72 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.234 72 G C 0.126 174.772 174.900 -0.423 0.000 0.989 72 G CA 0.555 45.525 45.100 -0.216 0.000 0.676 72 G HN 0.672 nan 8.290 nan 0.000 0.522 73 T N -1.812 112.489 114.554 -0.420 0.000 2.912 73 T HA 0.757 5.107 4.350 -0.000 0.000 0.288 73 T C -0.397 174.003 174.700 -0.501 0.000 1.030 73 T CA -0.942 60.871 62.100 -0.478 0.000 1.020 73 T CB 2.189 70.943 68.868 -0.190 0.000 1.056 73 T HN 0.449 nan 8.240 nan 0.000 0.480 74 Y N 0.312 120.628 120.300 0.027 0.000 2.420 74 Y HA 0.777 5.327 4.550 -0.000 0.000 0.334 74 Y C 0.385 176.275 175.900 -0.016 0.000 1.094 74 Y CA -1.050 57.056 58.100 0.010 0.000 1.126 74 Y CB 1.961 40.420 38.460 -0.002 0.000 1.217 74 Y HN 1.187 nan 8.280 nan 0.000 0.462 75 A N 2.013 124.914 122.820 0.135 0.000 2.560 75 A HA 0.560 4.880 4.320 -0.000 0.000 0.300 75 A C -1.593 176.009 177.584 0.031 0.000 1.062 75 A CA -0.709 51.354 52.037 0.044 0.000 0.767 75 A CB 0.331 19.387 19.000 0.093 0.000 1.288 75 A HN 0.590 nan 8.150 nan 0.000 0.396 76 I N 2.179 122.740 120.570 -0.015 0.000 2.618 76 I HA 0.340 4.510 4.170 -0.000 0.000 0.284 76 I C 1.356 177.496 176.117 0.039 0.000 1.146 76 I CA 0.883 62.194 61.300 0.018 0.000 1.425 76 I CB 1.056 39.037 38.000 -0.032 0.000 1.383 76 I HN 0.869 nan 8.210 nan 0.000 0.562 77 A N 5.314 128.167 122.820 0.056 0.000 2.580 77 A HA 0.370 4.689 4.320 -0.000 0.000 0.244 77 A C 1.413 179.024 177.584 0.046 0.000 1.045 77 A CA 0.707 52.771 52.037 0.044 0.000 0.761 77 A CB -0.867 18.162 19.000 0.049 0.000 0.962 77 A HN 1.431 nan 8.150 nan 0.000 0.512 78 G N 1.348 110.169 108.800 0.035 0.000 2.213 78 G HA2 0.090 4.050 3.960 -0.000 0.000 0.236 78 G HA3 0.090 4.050 3.960 -0.000 0.000 0.236 78 G C 0.851 175.775 174.900 0.039 0.000 0.991 78 G CA 0.435 45.556 45.100 0.035 0.000 0.629 78 G HN 2.075 nan 8.290 nan 0.000 0.517 79 G N -0.912 107.917 108.800 0.048 0.000 3.108 79 G HA2 0.663 4.623 3.960 -0.000 0.000 0.268 79 G HA3 0.663 4.623 3.960 -0.000 0.000 0.268 79 G C -0.098 174.839 174.900 0.062 0.000 1.361 79 G CA -0.116 45.023 45.100 0.065 0.000 1.047 79 G HN 0.461 nan 8.290 nan 0.000 0.540 80 R N -0.796 119.734 120.500 0.049 0.000 2.811 80 R HA 0.255 4.595 4.340 -0.000 0.000 0.265 80 R C 0.037 176.398 176.300 0.101 0.000 1.026 80 R CA 0.501 56.579 56.100 -0.035 0.000 1.142 80 R CB 0.295 30.428 30.300 -0.278 0.000 1.027 80 R HN 0.563 nan 8.270 nan 0.000 0.465 81 T N 1.937 116.514 114.554 0.037 0.000 2.749 81 T HA 0.319 4.669 4.350 -0.000 0.000 0.287 81 T C -0.877 173.923 174.700 0.166 0.000 0.970 81 T CA -0.863 61.331 62.100 0.157 0.000 0.980 81 T CB 0.749 69.634 68.868 0.030 0.000 0.924 81 T HN 0.619 nan 8.240 nan 0.000 0.456 82 H N 2.631 121.661 119.070 -0.067 0.000 2.502 82 H HA 0.722 5.278 4.556 -0.000 0.000 0.338 82 H C 1.333 176.653 175.328 -0.014 0.000 1.155 82 H CA -0.665 55.350 56.048 -0.055 0.000 1.237 82 H CB 1.101 30.832 29.762 -0.052 0.000 1.534 82 H HN 0.748 nan 8.280 nan 0.000 0.523 83 A N 2.297 125.184 122.820 0.111 0.000 1.849 83 A HA -0.099 4.220 4.320 -0.000 0.000 0.217 83 A C 0.896 178.550 177.584 0.117 0.000 1.202 83 A CA 2.068 54.135 52.037 0.051 0.000 0.629 83 A CB -0.641 18.385 19.000 0.043 0.000 0.834 83 A HN 0.732 nan 8.150 nan 0.000 0.447 84 S N -2.923 112.899 115.700 0.203 0.000 2.634 84 S HA 0.587 5.057 4.470 -0.000 0.000 0.296 84 S C -2.158 172.529 174.600 0.146 0.000 1.104 84 S CA -0.917 57.457 58.200 0.290 0.000 0.920 84 S CB 1.931 65.205 63.200 0.123 0.000 1.111 84 S HN 0.079 nan 8.310 nan 0.000 0.493 85 P HA -0.069 nan 4.420 nan 0.000 0.217 85 P C 1.556 178.738 177.300 -0.196 0.000 1.150 85 P CA 1.871 64.766 63.100 -0.341 0.000 0.832 85 P CB -0.395 30.801 31.700 -0.841 0.000 0.787 86 A N 0.605 123.311 122.820 -0.190 0.000 1.892 86 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 86 A C 2.105 179.643 177.584 -0.076 0.000 1.188 86 A CA 2.298 54.241 52.037 -0.155 0.000 0.631 86 A CB -1.484 17.392 19.000 -0.207 0.000 0.822 86 A HN 0.088 nan 8.150 nan 0.000 0.447 87 D N -0.344 120.076 120.400 0.033 0.000 2.108 87 D HA -0.166 4.474 4.640 -0.000 0.000 0.190 87 D C 1.912 178.368 176.300 0.259 0.000 0.995 87 D CA 1.394 55.496 54.000 0.171 0.000 0.834 87 D CB -0.622 40.286 40.800 0.181 0.000 0.967 87 D HN 0.240 nan 8.370 nan 0.000 0.446 88 L N 1.294 122.642 121.223 0.208 0.000 2.030 88 L HA -0.266 4.074 4.340 -0.000 0.000 0.222 88 L C 2.390 179.411 176.870 0.251 0.000 1.082 88 L CA 1.702 56.642 54.840 0.166 0.000 0.785 88 L CB -1.302 40.595 42.059 -0.269 0.000 0.895 88 L HN 0.172 nan 8.230 nan 0.000 0.439 89 C N -1.020 118.349 119.300 0.114 0.000 2.418 89 C HA -0.193 4.267 4.460 -0.000 0.000 0.280 89 C C 2.548 177.630 174.990 0.154 0.000 1.223 89 C CA 0.774 59.827 59.018 0.057 0.000 1.736 89 C CB -1.404 26.405 27.740 0.116 0.000 2.056 89 C HN 0.644 nan 8.230 nan 0.000 0.459 90 H N -0.829 118.320 119.070 0.132 0.000 2.362 90 H HA -0.220 4.336 4.556 -0.000 0.000 0.294 90 H C 1.874 177.265 175.328 0.105 0.000 1.113 90 H CA 2.491 58.601 56.048 0.103 0.000 1.253 90 H CB -0.955 28.873 29.762 0.110 0.000 1.363 90 H HN 0.752 nan 8.280 nan 0.000 0.494 91 Y N 0.575 120.980 120.300 0.176 0.000 2.109 91 Y HA -0.195 4.355 4.550 -0.000 0.000 0.285 91 Y C 2.422 178.293 175.900 -0.048 0.000 1.131 91 Y CA 1.915 60.046 58.100 0.052 0.000 1.121 91 Y CB -0.647 37.871 38.460 0.097 0.000 0.987 91 Y HN 0.228 nan 8.280 nan 0.000 0.495 92 H N -1.105 118.135 119.070 0.284 0.000 2.563 92 H HA -0.005 4.551 4.556 -0.000 0.000 0.272 92 H C 2.196 177.444 175.328 -0.133 0.000 1.005 92 H CA 0.974 57.039 56.048 0.029 0.000 1.171 92 H CB 0.036 29.826 29.762 0.047 0.000 1.351 92 H HN 0.291 nan 8.280 nan 0.000 0.602 93 S N -0.160 115.530 115.700 -0.017 0.000 2.522 93 S HA -0.065 4.405 4.470 -0.000 0.000 0.227 93 S C 1.486 176.040 174.600 -0.078 0.000 0.986 93 S CA 0.685 58.853 58.200 -0.053 0.000 0.929 93 S CB 0.195 63.415 63.200 0.034 0.000 0.769 93 S HN 0.560 nan 8.310 nan 0.000 0.529 94 Q N -0.668 119.037 119.800 -0.158 0.000 2.313 94 Q HA 0.353 4.693 4.340 -0.000 0.000 0.263 94 Q C -0.068 175.770 176.000 -0.270 0.000 0.820 94 Q CA -0.086 55.603 55.803 -0.190 0.000 0.974 94 Q CB 0.645 29.264 28.738 -0.198 0.000 1.156 94 Q HN 0.427 nan 8.270 nan 0.000 0.517 95 E N 1.616 121.558 120.200 -0.429 0.000 2.191 95 E HA 0.201 4.551 4.350 -0.000 0.000 0.263 95 E C 0.350 176.762 176.600 -0.313 0.000 0.881 95 E CA -0.101 56.015 56.400 -0.473 0.000 0.757 95 E CB 1.601 30.774 29.700 -0.878 0.000 1.147 95 E HN 0.107 nan 8.360 nan 0.000 0.414 96 S N 3.769 119.376 115.700 -0.156 0.000 2.345 96 S HA -0.171 4.299 4.470 -0.000 0.000 0.220 96 S C 0.633 175.262 174.600 0.048 0.000 1.031 96 S CA 1.189 59.367 58.200 -0.038 0.000 0.996 96 S CB -0.173 62.987 63.200 -0.066 0.000 0.882 96 S HN 0.793 nan 8.310 nan 0.000 0.445 97 D N 1.340 121.726 120.400 -0.023 0.000 3.163 97 D HA -0.088 4.551 4.640 -0.000 0.000 0.207 97 D C 0.979 177.356 176.300 0.130 0.000 1.209 97 D CA 1.657 55.684 54.000 0.045 0.000 0.905 97 D CB -1.405 39.428 40.800 0.055 0.000 0.832 97 D HN 0.997 nan 8.370 nan 0.000 0.387 98 G N 2.132 110.959 108.800 0.045 0.000 2.458 98 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.237 98 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.237 98 G C 0.689 175.551 174.900 -0.063 0.000 1.113 98 G CA 0.246 45.352 45.100 0.011 0.000 0.655 98 G HN 0.626 nan 8.290 nan 0.000 0.513 99 L N 2.398 123.567 121.223 -0.092 0.000 2.499 99 L HA 0.144 4.484 4.340 -0.000 0.000 0.273 99 L C 2.675 179.441 176.870 -0.174 0.000 1.195 99 L CA 0.811 55.512 54.840 -0.231 0.000 0.882 99 L CB 1.176 43.125 42.059 -0.183 0.000 1.133 99 L HN 0.547 nan 8.230 nan 0.000 0.483 100 V N 1.711 121.508 119.914 -0.195 0.000 2.428 100 V HA -0.240 3.880 4.120 -0.000 0.000 0.255 100 V C 0.940 176.775 176.094 -0.431 0.000 1.080 100 V CA 1.517 63.630 62.300 -0.312 0.000 1.083 100 V CB -1.494 30.009 31.823 -0.533 0.000 0.665 100 V HN 0.966 nan 8.190 nan 0.000 0.461 101 C N -3.019 116.077 119.300 -0.340 0.000 3.276 101 C HA 0.682 5.142 4.460 -0.000 0.000 0.370 101 C C -0.589 174.317 174.990 -0.141 0.000 1.624 101 C CA -1.191 57.655 59.018 -0.286 0.000 1.179 101 C CB 0.967 28.460 27.740 -0.411 0.000 1.909 101 C HN 0.303 nan 8.230 nan 0.000 0.434 102 L N 2.173 123.342 121.223 -0.091 0.000 2.305 102 L HA 0.428 4.768 4.340 -0.000 0.000 0.281 102 L C -0.044 176.801 176.870 -0.041 0.000 1.085 102 L CA -0.122 54.682 54.840 -0.059 0.000 0.813 102 L CB 1.282 43.318 42.059 -0.039 0.000 1.157 102 L HN 0.700 nan 8.230 nan 0.000 0.436 103 L N 5.673 126.837 121.223 -0.098 0.000 2.395 103 L HA 0.116 4.456 4.340 -0.000 0.000 0.268 103 L C 1.468 178.388 176.870 0.084 0.000 1.223 103 L CA -0.324 54.423 54.840 -0.155 0.000 1.093 103 L CB -0.199 41.385 42.059 -0.792 0.000 1.349 103 L HN 0.647 nan 8.230 nan 0.000 0.427 104 K N 1.526 122.016 120.400 0.151 0.000 1.965 104 K HA 0.004 4.324 4.320 -0.000 0.000 0.214 104 K C 0.681 177.379 176.600 0.164 0.000 1.042 104 K CA 0.965 57.331 56.287 0.132 0.000 0.950 104 K CB 0.062 32.614 32.500 0.086 0.000 0.733 104 K HN 0.343 nan 8.250 nan 0.000 0.441 105 K N 2.540 123.009 120.400 0.115 0.000 2.211 105 K HA 0.233 4.553 4.320 -0.000 0.000 0.275 105 K C -2.448 173.933 176.600 -0.364 0.000 1.024 105 K CA -2.085 54.171 56.287 -0.052 0.000 0.887 105 K CB 1.613 34.078 32.500 -0.059 0.000 1.084 105 K HN 0.032 nan 8.250 nan 0.000 0.463 106 P HA 0.170 nan 4.420 nan 0.000 0.281 106 P C -1.014 175.964 177.300 -0.536 0.000 1.264 106 P CA -0.500 61.847 63.100 -1.255 0.000 0.824 106 P CB 0.620 31.655 31.700 -1.108 0.000 1.092 107 F N 1.937 121.588 119.950 -0.499 0.000 2.325 107 F HA 0.364 4.891 4.527 -0.000 0.000 0.369 107 F C -0.031 175.753 175.800 -0.028 0.000 1.095 107 F CA -1.087 56.817 58.000 -0.160 0.000 1.082 107 F CB -0.254 38.711 39.000 -0.058 0.000 1.289 107 F HN 0.113 nan 8.300 nan 0.000 0.462 108 N N 3.193 122.023 118.700 0.217 0.000 2.416 108 N HA 0.067 4.807 4.740 -0.000 0.000 0.246 108 N C -0.244 175.595 175.510 0.548 0.000 1.260 108 N CA -0.054 53.173 53.050 0.295 0.000 0.897 108 N CB 0.394 38.953 38.487 0.120 0.000 1.110 108 N HN 0.495 nan 8.380 nan 0.000 0.439 109 R N 2.032 122.839 120.500 0.511 0.000 2.413 109 R HA 0.127 4.467 4.340 -0.000 0.000 0.333 109 R C -2.150 174.273 176.300 0.205 0.000 1.074 109 R CA -1.010 55.397 56.100 0.511 0.000 0.982 109 R CB -0.219 30.345 30.300 0.441 0.000 0.981 109 R HN 0.431 nan 8.270 nan 0.000 0.452 110 P HA -0.154 nan 4.420 nan 0.000 0.267 110 P C -0.720 176.617 177.300 0.062 0.000 1.195 110 P CA 0.103 63.274 63.100 0.118 0.000 0.773 110 P CB 0.467 32.263 31.700 0.159 0.000 0.837 111 Q N 1.402 121.235 119.800 0.055 0.000 2.618 111 Q HA -0.064 4.276 4.340 -0.000 0.000 0.344 111 Q C 1.638 177.655 176.000 0.028 0.000 1.073 111 Q CA 2.171 57.997 55.803 0.039 0.000 1.105 111 Q CB -0.474 28.284 28.738 0.033 0.000 1.028 111 Q HN 0.865 nan 8.270 nan 0.000 0.397 112 G N 2.267 111.081 108.800 0.023 0.000 2.812 112 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.219 112 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.219 112 G C 0.199 175.099 174.900 0.000 0.000 1.275 112 G CA -0.020 45.088 45.100 0.013 0.000 0.769 112 G HN 0.605 nan 8.290 nan 0.000 0.527 113 V N 2.767 122.670 119.914 -0.019 0.000 2.872 113 V HA 0.299 4.419 4.120 -0.000 0.000 0.302 113 V C 0.664 176.721 176.094 -0.060 0.000 1.166 113 V CA 0.951 63.210 62.300 -0.069 0.000 1.298 113 V CB 1.362 33.087 31.823 -0.163 0.000 0.894 113 V HN 0.632 nan 8.190 nan 0.000 0.509 114 Q N 3.982 123.738 119.800 -0.074 0.000 2.496 114 Q HA 0.517 4.856 4.340 -0.000 0.000 0.286 114 Q C -2.577 173.381 176.000 -0.071 0.000 1.103 114 Q CA -2.104 53.676 55.803 -0.038 0.000 0.813 114 Q CB 1.566 30.295 28.738 -0.014 0.000 1.444 114 Q HN 0.441 nan 8.270 nan 0.000 0.443 115 P HA 0.194 nan 4.420 nan 0.000 0.281 115 P C -0.340 176.915 177.300 -0.076 0.000 1.252 115 P CA -0.219 62.826 63.100 -0.092 0.000 0.778 115 P CB 0.727 32.385 31.700 -0.070 0.000 0.895 116 K N 1.763 122.101 120.400 -0.104 0.000 2.276 116 K HA 0.237 4.556 4.320 -0.000 0.000 0.259 116 K C 0.431 177.006 176.600 -0.043 0.000 1.001 116 K CA 0.238 56.484 56.287 -0.068 0.000 0.927 116 K CB 0.468 32.923 32.500 -0.076 0.000 0.969 116 K HN 0.447 nan 8.250 nan 0.000 0.490 153 Q N 0.153 119.956 119.800 0.005 0.000 2.392 153 Q HA 0.110 4.449 4.340 -0.000 0.000 0.219 153 Q C 1.883 177.883 176.000 0.001 0.000 0.895 153 Q CA 0.339 56.143 55.803 0.002 0.000 0.929 153 Q CB 0.374 29.111 28.738 -0.002 0.000 1.077 153 Q HN 0.224 nan 8.270 nan 0.000 0.532 154 L N 1.010 122.233 121.223 0.001 0.000 2.010 154 L HA -0.265 4.075 4.340 -0.000 0.000 0.219 154 L C 2.095 178.958 176.870 -0.011 0.000 1.077 154 L CA 2.249 57.085 54.840 -0.006 0.000 0.773 154 L CB -1.793 40.264 42.059 -0.003 0.000 0.892 154 L HN 0.251 nan 8.230 nan 0.000 0.436 155 E N 0.649 120.849 120.200 -0.000 0.000 2.068 155 E HA -0.310 4.040 4.350 -0.000 0.000 0.207 155 E C 2.160 178.757 176.600 -0.004 0.000 1.032 155 E CA 2.109 58.511 56.400 0.004 0.000 0.839 155 E CB -0.301 29.418 29.700 0.031 0.000 0.758 155 E HN 0.318 nan 8.360 nan 0.000 0.457 156 K N 0.053 120.456 120.400 0.004 0.000 2.286 156 K HA -0.172 4.148 4.320 -0.000 0.000 0.203 156 K C 1.607 178.201 176.600 -0.010 0.000 1.045 156 K CA 0.706 56.994 56.287 0.002 0.000 0.935 156 K CB -0.003 32.499 32.500 0.003 0.000 0.737 156 K HN 0.013 nan 8.250 nan 0.000 0.460 157 L N -0.165 121.047 121.223 -0.018 0.000 2.117 157 L HA 0.084 4.424 4.340 -0.000 0.000 0.200 157 L C 1.636 178.479 176.870 -0.045 0.000 1.110 157 L CA 1.150 55.977 54.840 -0.022 0.000 0.774 157 L CB -0.838 41.211 42.059 -0.017 0.000 0.934 157 L HN 0.042 nan 8.230 nan 0.000 0.456 158 I N 0.647 121.178 120.570 -0.065 0.000 2.182 158 I HA -0.359 3.811 4.170 -0.000 0.000 0.248 158 I C 2.627 178.640 176.117 -0.174 0.000 1.073 158 I CA 1.853 63.085 61.300 -0.112 0.000 1.335 158 I CB -1.417 36.503 38.000 -0.132 0.000 1.031 158 I HN 0.340 nan 8.210 nan 0.000 0.420 159 A N 0.073 122.788 122.820 -0.174 0.000 1.873 159 A HA -0.204 4.116 4.320 -0.000 0.000 0.215 159 A C 2.445 179.946 177.584 -0.139 0.000 1.186 159 A CA 2.441 54.343 52.037 -0.225 0.000 0.616 159 A CB -1.471 17.476 19.000 -0.088 0.000 0.823 159 A HN 0.538 nan 8.150 nan 0.000 0.442 160 T N -1.654 112.858 114.554 -0.070 0.000 2.822 160 T HA -0.088 4.262 4.350 -0.000 0.000 0.270 160 T C 0.829 175.499 174.700 -0.048 0.000 1.064 160 T CA 1.665 63.729 62.100 -0.059 0.000 1.131 160 T CB -1.044 67.816 68.868 -0.013 0.000 0.858 160 T HN 0.808 nan 8.240 nan 0.000 0.483 161 T N -1.860 112.704 114.554 0.016 0.000 3.103 161 T HA 0.829 5.179 4.350 -0.000 0.000 0.352 161 T C 0.114 174.853 174.700 0.065 0.000 1.048 161 T CA -0.376 61.833 62.100 0.181 0.000 1.175 161 T CB 1.362 70.308 68.868 0.130 0.000 1.029 161 T HN 0.264 nan 8.240 nan 0.000 0.498 162 A N 2.223 125.130 122.820 0.145 0.000 2.167 162 A HA 0.200 4.520 4.320 -0.000 0.000 0.184 162 A C 1.828 179.398 177.584 -0.023 0.000 1.675 162 A CA 0.380 52.373 52.037 -0.072 0.000 1.215 162 A CB -0.398 18.404 19.000 -0.329 0.000 1.427 162 A HN 0.861 nan 8.150 nan 0.000 0.457 163 H N 1.379 120.324 119.070 -0.209 0.000 2.422 163 H HA -0.097 4.459 4.556 -0.000 0.000 0.298 163 H C 1.099 176.243 175.328 -0.306 0.000 1.098 163 H CA 1.478 57.308 56.048 -0.363 0.000 1.315 163 H CB -0.858 28.548 29.762 -0.593 0.000 1.382 163 H HN 0.626 nan 8.280 nan 0.000 0.523 164 E N 0.761 120.485 120.200 -0.792 0.000 2.284 164 E HA -0.171 4.179 4.350 -0.000 0.000 0.200 164 E C 1.938 178.506 176.600 -0.054 0.000 1.008 164 E CA 1.041 57.285 56.400 -0.260 0.000 0.829 164 E CB 0.046 29.595 29.700 -0.251 0.000 0.744 164 E HN 0.463 nan 8.360 nan 0.000 0.491 165 K N 0.350 120.684 120.400 -0.109 0.000 2.354 165 K HA 0.060 4.380 4.320 -0.000 0.000 0.194 165 K C 0.329 176.852 176.600 -0.129 0.000 1.038 165 K CA -0.032 56.199 56.287 -0.094 0.000 1.052 165 K CB 0.494 32.950 32.500 -0.072 0.000 0.861 165 K HN 0.011 nan 8.250 nan 0.000 0.535 166 M N 2.315 121.782 119.600 -0.223 0.000 2.211 166 M HA 0.162 4.641 4.480 -0.000 0.000 0.356 166 M C -1.773 174.140 176.300 -0.646 0.000 1.216 166 M CA -1.871 53.162 55.300 -0.445 0.000 1.134 166 M CB 0.671 32.840 32.600 -0.718 0.000 1.564 166 M HN -0.267 nan 8.290 nan 0.000 0.463 167 P HA -0.212 nan 4.420 nan 0.000 0.216 167 P C 1.331 178.488 177.300 -0.238 0.000 1.167 167 P CA 1.981 64.917 63.100 -0.274 0.000 0.933 167 P CB -0.398 31.295 31.700 -0.012 0.000 0.793 168 W N -2.187 119.155 121.300 0.070 0.000 2.848 168 W HA 0.076 4.736 4.660 -0.000 0.000 0.241 168 W C 0.128 176.825 176.519 0.297 0.000 1.289 168 W CA -0.363 56.969 57.345 -0.021 0.000 1.396 168 W CB -1.614 27.686 29.460 -0.266 0.000 1.138 168 W HN -0.077 nan 8.180 nan 0.000 0.677 169 F N 3.270 123.004 119.950 -0.359 0.000 2.334 169 F HA 0.344 4.870 4.527 -0.000 0.000 0.367 169 F C -0.009 175.777 175.800 -0.023 0.000 1.115 169 F CA -1.840 56.061 58.000 -0.165 0.000 1.116 169 F CB -0.013 38.704 39.000 -0.472 0.000 1.230 169 F HN -0.076 nan 8.300 nan 0.000 0.484 170 H N 6.146 124.973 119.070 -0.404 0.000 2.628 170 H HA 0.259 4.815 4.556 -0.000 0.000 0.250 170 H C 1.233 176.180 175.328 -0.635 0.000 1.442 170 H CA -0.194 55.583 56.048 -0.451 0.000 1.282 170 H CB 0.428 30.076 29.762 -0.189 0.000 1.487 170 H HN 0.933 nan 8.280 nan 0.000 0.544 171 G N 3.003 111.213 108.800 -0.984 0.000 2.580 171 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.895 171 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.895 171 G C 0.459 175.168 174.900 -0.318 0.000 1.279 171 G CA 0.571 45.237 45.100 -0.724 0.000 0.881 171 G HN 0.530 nan 8.290 nan 0.000 0.618 172 K N -0.071 120.232 120.400 -0.161 0.000 2.211 172 K HA 0.691 5.011 4.320 -0.000 0.000 0.275 172 K C -0.543 176.019 176.600 -0.063 0.000 1.024 172 K CA -0.355 55.886 56.287 -0.075 0.000 0.887 172 K CB 0.626 33.094 32.500 -0.053 0.000 1.084 172 K HN 0.471 nan 8.250 nan 0.000 0.463 173 I N 2.119 122.666 120.570 -0.038 0.000 3.004 173 I HA 0.217 4.387 4.170 -0.000 0.000 0.305 173 I C -0.457 175.644 176.117 -0.027 0.000 1.312 173 I CA -0.929 60.354 61.300 -0.029 0.000 0.992 173 I CB 2.356 40.345 38.000 -0.018 0.000 1.282 173 I HN 0.872 nan 8.210 nan 0.000 0.449 174 S N 3.426 119.108 115.700 -0.030 0.000 2.608 174 S HA 0.210 4.680 4.470 -0.000 0.000 0.261 174 S C 1.122 175.689 174.600 -0.055 0.000 1.314 174 S CA -0.084 58.092 58.200 -0.039 0.000 0.992 174 S CB 1.000 64.180 63.200 -0.034 0.000 0.935 174 S HN 0.811 nan 8.310 nan 0.000 0.564 175 R N 0.271 120.718 120.500 -0.089 0.000 2.148 175 R HA -0.068 4.272 4.340 -0.000 0.000 0.223 175 R C 1.298 177.524 176.300 -0.123 0.000 1.088 175 R CA 1.668 57.666 56.100 -0.171 0.000 0.985 175 R CB -0.271 29.888 30.300 -0.235 0.000 0.880 175 R HN 0.810 nan 8.270 nan 0.000 0.451 176 E N 0.486 120.650 120.200 -0.060 0.000 2.057 176 E HA -0.058 4.292 4.350 -0.000 0.000 0.190 176 E C 1.603 178.202 176.600 -0.002 0.000 0.969 176 E CA 0.757 57.146 56.400 -0.017 0.000 0.812 176 E CB -0.351 29.340 29.700 -0.014 0.000 0.777 176 E HN 0.302 nan 8.360 nan 0.000 0.455 177 E N 0.783 120.976 120.200 -0.011 0.000 2.233 177 E HA -0.300 4.050 4.350 -0.000 0.000 0.210 177 E C 1.811 178.411 176.600 -0.001 0.000 1.046 177 E CA 1.892 58.289 56.400 -0.006 0.000 0.844 177 E CB -0.066 29.628 29.700 -0.011 0.000 0.741 177 E HN 0.305 nan 8.360 nan 0.000 0.465 178 S N 0.658 116.358 115.700 0.001 0.000 2.336 178 S HA -0.189 4.280 4.470 -0.000 0.000 0.214 178 S C 1.715 176.334 174.600 0.031 0.000 1.032 178 S CA 0.942 59.146 58.200 0.007 0.000 1.001 178 S CB -0.612 62.614 63.200 0.044 0.000 0.953 178 S HN 0.271 nan 8.310 nan 0.000 0.430 179 E N 1.604 121.857 120.200 0.088 0.000 2.113 179 E HA -0.329 4.021 4.350 -0.000 0.000 0.210 179 E C 2.376 178.996 176.600 0.033 0.000 1.040 179 E CA 2.007 58.458 56.400 0.084 0.000 0.847 179 E CB -0.424 29.337 29.700 0.101 0.000 0.755 179 E HN 0.618 nan 8.360 nan 0.000 0.459 180 Q N 0.394 120.207 119.800 0.022 0.000 1.948 180 Q HA -0.173 4.167 4.340 -0.000 0.000 0.205 180 Q C 2.440 178.444 176.000 0.007 0.000 0.992 180 Q CA 1.664 57.474 55.803 0.012 0.000 0.849 180 Q CB -0.377 28.366 28.738 0.008 0.000 0.918 180 Q HN 0.329 nan 8.270 nan 0.000 0.421 181 I N -0.211 120.361 120.570 0.003 0.000 2.367 181 I HA -0.295 3.875 4.170 -0.000 0.000 0.256 181 I C 1.846 177.957 176.117 -0.009 0.000 1.132 181 I CA 1.087 62.388 61.300 0.002 0.000 1.397 181 I CB 0.073 38.074 38.000 0.001 0.000 1.074 181 I HN 0.059 nan 8.210 nan 0.000 0.435 182 V N -0.135 119.768 119.914 -0.018 0.000 2.825 182 V HA -0.087 4.033 4.120 -0.000 0.000 0.246 182 V C 1.993 178.088 176.094 0.002 0.000 1.068 182 V CA 0.756 63.046 62.300 -0.016 0.000 1.088 182 V CB 0.221 32.030 31.823 -0.023 0.000 0.733 182 V HN 0.331 nan 8.190 nan 0.000 0.468 183 L N -0.304 120.922 121.223 0.005 0.000 2.156 183 L HA 0.111 4.451 4.340 -0.000 0.000 0.208 183 L C 1.018 177.893 176.870 0.008 0.000 1.095 183 L CA 0.924 55.768 54.840 0.006 0.000 0.770 183 L CB -0.803 41.259 42.059 0.006 0.000 0.914 183 L HN 0.156 nan 8.230 nan 0.000 0.439 184 I N -0.219 120.356 120.570 0.009 0.000 2.892 184 I HA 0.367 4.537 4.170 -0.000 0.000 0.287 184 I C 1.271 177.396 176.117 0.013 0.000 1.205 184 I CA 0.424 61.730 61.300 0.010 0.000 1.409 184 I CB -0.702 37.304 38.000 0.011 0.000 1.367 184 I HN 0.371 nan 8.210 nan 0.000 0.597 185 G N 3.950 112.757 108.800 0.012 0.000 2.796 185 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.226 185 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.226 185 G C -0.060 174.849 174.900 0.016 0.000 1.381 185 G CA -0.268 44.841 45.100 0.015 0.000 0.867 185 G HN 1.238 nan 8.290 nan 0.000 0.552 186 S N -0.420 115.291 115.700 0.018 0.000 2.575 186 S HA 0.300 4.770 4.470 -0.000 0.000 0.295 186 S C 1.161 175.775 174.600 0.023 0.000 1.267 186 S CA 1.005 59.217 58.200 0.020 0.000 1.074 186 S CB 0.868 64.082 63.200 0.023 0.000 0.829 186 S HN 1.542 nan 8.310 nan 0.000 0.497 187 K N 2.826 123.237 120.400 0.019 0.000 2.745 187 K HA 0.149 4.468 4.320 -0.000 0.000 0.223 187 K C 0.784 177.400 176.600 0.027 0.000 1.057 187 K CA -0.001 56.298 56.287 0.020 0.000 1.217 187 K CB -1.335 31.171 32.500 0.011 0.000 0.993 187 K HN 0.710 nan 8.250 nan 0.000 0.478 188 T N -0.737 113.837 114.554 0.034 0.000 2.908 188 T HA -0.034 4.315 4.350 -0.000 0.000 0.325 188 T C 0.366 175.097 174.700 0.051 0.000 1.092 188 T CA -0.426 61.697 62.100 0.040 0.000 1.125 188 T CB 0.292 69.188 68.868 0.047 0.000 1.016 188 T HN 0.307 nan 8.240 nan 0.000 0.550 189 N N 0.897 119.628 118.700 0.052 0.000 2.467 189 N HA 0.384 5.124 4.740 -0.000 0.000 0.262 189 N C 1.503 177.055 175.510 0.070 0.000 1.234 189 N CA 1.004 54.095 53.050 0.068 0.000 0.952 189 N CB 0.408 38.937 38.487 0.071 0.000 1.158 189 N HN 1.168 nan 8.380 nan 0.000 0.463 190 G N 0.373 109.214 108.800 0.068 0.000 2.175 190 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.265 190 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.265 190 G C 0.340 175.333 174.900 0.156 0.000 0.979 190 G CA 0.965 46.093 45.100 0.047 0.000 0.663 190 G HN 0.707 nan 8.290 nan 0.000 0.533 191 K N 0.005 120.510 120.400 0.176 0.000 2.414 191 K HA 0.515 4.835 4.320 -0.000 0.000 0.272 191 K C 0.350 177.155 176.600 0.342 0.000 0.993 191 K CA 0.323 56.754 56.287 0.241 0.000 0.964 191 K CB 0.050 32.622 32.500 0.119 0.000 0.925 191 K HN 0.914 nan 8.250 nan 0.000 0.487 192 F N 2.347 122.326 119.950 0.048 0.000 2.858 192 F HA 0.579 5.106 4.527 -0.000 0.000 0.319 192 F C -2.114 173.755 175.800 0.115 0.000 1.166 192 F CA -1.424 56.609 58.000 0.055 0.000 0.899 192 F CB 0.732 39.758 39.000 0.045 0.000 1.332 192 F HN 0.401 nan 8.300 nan 0.000 0.461 193 L N 0.685 121.891 121.223 -0.028 0.000 2.866 193 L HA 0.733 5.073 4.340 -0.000 0.000 0.262 193 L C -2.122 174.915 176.870 0.278 0.000 0.986 193 L CA -1.156 53.668 54.840 -0.026 0.000 0.925 193 L CB 2.317 44.191 42.059 -0.308 0.000 1.484 193 L HN 0.861 nan 8.230 nan 0.000 0.414 194 I N 1.106 121.957 120.570 0.469 0.000 2.465 194 I HA 0.641 4.811 4.170 -0.000 0.000 0.291 194 I C -0.691 175.745 176.117 0.532 0.000 1.014 194 I CA -0.644 60.974 61.300 0.529 0.000 1.093 194 I CB 1.820 40.228 38.000 0.680 0.000 1.267 194 I HN 0.764 nan 8.210 nan 0.000 0.431 195 R N 4.021 124.752 120.500 0.385 0.000 2.803 195 R HA 0.878 5.218 4.340 -0.000 0.000 0.276 195 R C -0.798 175.671 176.300 0.282 0.000 0.978 195 R CA -0.765 55.491 56.100 0.260 0.000 0.939 195 R CB 1.586 31.952 30.300 0.109 0.000 1.179 195 R HN 0.686 nan 8.270 nan 0.000 0.472 196 A N 2.217 125.145 122.820 0.181 0.000 2.331 196 A HA 0.486 4.806 4.320 -0.000 0.000 0.283 196 A C -0.187 177.339 177.584 -0.098 0.000 1.142 196 A CA -0.608 51.389 52.037 -0.067 0.000 0.812 196 A CB 0.458 19.390 19.000 -0.113 0.000 1.074 196 A HN 0.671 nan 8.150 nan 0.000 0.497 197 R N 0.833 121.238 120.500 -0.158 0.000 2.738 197 R HA 0.179 4.519 4.340 -0.000 0.000 0.268 197 R C 0.181 176.421 176.300 -0.100 0.000 1.062 197 R CA 0.364 56.416 56.100 -0.079 0.000 1.158 197 R CB 0.149 30.421 30.300 -0.048 0.000 1.046 197 R HN 0.828 nan 8.270 nan 0.000 0.493 198 D N 0.036 120.402 120.400 -0.056 0.000 2.354 198 D HA -0.154 4.486 4.640 -0.000 0.000 0.216 198 D C 0.117 176.392 176.300 -0.041 0.000 0.970 198 D CA 1.404 55.377 54.000 -0.045 0.000 0.905 198 D CB -0.032 40.751 40.800 -0.028 0.000 0.903 198 D HN 0.596 nan 8.370 nan 0.000 0.508 199 N N -0.514 118.157 118.700 -0.049 0.000 2.471 199 N HA 0.175 4.915 4.740 -0.000 0.000 0.290 199 N C -0.148 175.340 175.510 -0.038 0.000 1.345 199 N CA -0.508 52.527 53.050 -0.026 0.000 0.920 199 N CB 0.220 38.704 38.487 -0.006 0.000 1.093 199 N HN -0.236 nan 8.380 nan 0.000 0.499 200 N N -2.821 115.882 118.700 0.005 0.000 2.305 200 N HA 0.298 5.038 4.740 -0.000 0.000 0.248 200 N C -0.459 175.131 175.510 0.133 0.000 1.290 200 N CA -0.300 52.783 53.050 0.054 0.000 0.873 200 N CB 1.580 40.114 38.487 0.078 0.000 1.261 200 N HN 0.659 nan 8.380 nan 0.000 0.504 201 G N -1.386 107.484 108.800 0.117 0.000 4.000 201 G HA2 0.205 4.165 3.960 -0.000 0.000 0.260 201 G HA3 0.205 4.165 3.960 -0.000 0.000 0.260 201 G C -0.342 174.705 174.900 0.245 0.000 1.047 201 G CA -0.043 45.179 45.100 0.205 0.000 0.860 201 G HN 0.150 nan 8.290 nan 0.000 0.464 202 S N -0.620 115.138 115.700 0.096 0.000 2.549 202 S HA 0.853 5.323 4.470 -0.000 0.000 0.280 202 S C -1.515 172.934 174.600 -0.251 0.000 1.109 202 S CA -0.515 57.743 58.200 0.097 0.000 0.905 202 S CB 1.377 64.599 63.200 0.036 0.000 1.081 202 S HN 0.152 nan 8.310 nan 0.000 0.477 203 Y N 0.422 120.799 120.300 0.128 0.000 2.818 203 Y HA 0.855 5.405 4.550 -0.000 0.000 0.322 203 Y C -0.036 175.957 175.900 0.156 0.000 1.323 203 Y CA -0.674 57.526 58.100 0.166 0.000 1.090 203 Y CB 1.448 40.018 38.460 0.184 0.000 1.328 203 Y HN 0.914 nan 8.280 nan 0.000 0.482 204 A N 0.634 123.661 122.820 0.344 0.000 2.594 204 A HA 0.641 4.961 4.320 -0.000 0.000 0.296 204 A C -2.400 175.358 177.584 0.290 0.000 1.061 204 A CA -0.593 51.603 52.037 0.264 0.000 0.689 204 A CB 1.524 20.632 19.000 0.181 0.000 1.280 204 A HN 0.663 nan 8.150 nan 0.000 0.406 205 L N 1.709 123.098 121.223 0.276 0.000 2.296 205 L HA 0.628 4.968 4.340 -0.000 0.000 0.286 205 L C -1.000 176.013 176.870 0.238 0.000 1.023 205 L CA -0.495 54.510 54.840 0.275 0.000 0.812 205 L CB 1.043 43.250 42.059 0.246 0.000 1.223 205 L HN 0.956 nan 8.230 nan 0.000 0.421 206 C N 5.570 125.003 119.300 0.221 0.000 2.431 206 C HA 0.728 5.188 4.460 -0.000 0.000 0.321 206 C C -0.148 174.916 174.990 0.124 0.000 1.202 206 C CA -1.115 57.973 59.018 0.117 0.000 1.398 206 C CB 0.435 28.274 27.740 0.166 0.000 2.047 206 C HN 0.784 nan 8.230 nan 0.000 0.465 207 L N 0.910 122.155 121.223 0.037 0.000 2.409 207 L HA 0.907 5.247 4.340 -0.000 0.000 0.255 207 L C -1.462 175.412 176.870 0.006 0.000 1.027 207 L CA -0.848 54.045 54.840 0.088 0.000 0.834 207 L CB 1.777 43.893 42.059 0.094 0.000 1.426 207 L HN 0.621 nan 8.230 nan 0.000 0.411 208 L N 1.727 122.979 121.223 0.050 0.000 2.289 208 L HA 0.545 4.885 4.340 -0.000 0.000 0.285 208 L C -1.068 175.864 176.870 0.105 0.000 1.049 208 L CA 0.361 55.228 54.840 0.045 0.000 0.804 208 L CB 0.760 42.849 42.059 0.049 0.000 1.195 208 L HN 0.692 nan 8.230 nan 0.000 0.428 209 H N 4.983 124.024 119.070 -0.049 0.000 2.991 209 H HA 0.372 4.928 4.556 -0.000 0.000 0.304 209 H C -0.900 174.405 175.328 -0.039 0.000 1.040 209 H CA -0.495 55.527 56.048 -0.044 0.000 1.410 209 H CB 0.435 30.162 29.762 -0.059 0.000 1.529 209 H HN 0.709 nan 8.280 nan 0.000 0.509 210 E N 3.503 123.651 120.200 -0.087 0.000 2.230 210 E HA -0.222 4.128 4.350 -0.000 0.000 0.206 210 E C 1.091 177.636 176.600 -0.091 0.000 1.309 210 E CA 1.075 57.386 56.400 -0.148 0.000 0.697 210 E CB -1.897 27.619 29.700 -0.306 0.000 1.146 210 E HN 1.145 nan 8.360 nan 0.000 0.363 211 G N 0.151 108.927 108.800 -0.039 0.000 2.257 211 G HA2 -0.431 3.529 3.960 -0.000 0.000 0.267 211 G HA3 -0.431 3.529 3.960 -0.000 0.000 0.267 211 G C 0.363 175.245 174.900 -0.031 0.000 0.984 211 G CA 1.301 46.384 45.100 -0.029 0.000 0.626 211 G HN 0.527 nan 8.290 nan 0.000 0.540 212 K N 0.224 120.600 120.400 -0.041 0.000 2.130 212 K HA 0.678 4.998 4.320 -0.000 0.000 0.268 212 K C 0.097 176.665 176.600 -0.052 0.000 0.983 212 K CA -0.696 55.564 56.287 -0.044 0.000 0.893 212 K CB 1.823 34.290 32.500 -0.055 0.000 1.066 212 K HN 0.200 nan 8.250 nan 0.000 0.450 213 V N 6.001 125.860 119.914 -0.092 0.000 2.607 213 V HA 0.383 4.503 4.120 -0.000 0.000 0.289 213 V C -0.727 175.151 176.094 -0.359 0.000 1.053 213 V CA -0.548 61.642 62.300 -0.183 0.000 0.996 213 V CB 0.821 32.547 31.823 -0.163 0.000 0.995 213 V HN 0.706 nan 8.190 nan 0.000 0.476 214 L N 6.411 127.362 121.223 -0.452 0.000 2.386 214 L HA 0.633 4.973 4.340 -0.000 0.000 0.271 214 L C -1.127 175.351 176.870 -0.654 0.000 0.993 214 L CA -0.771 53.741 54.840 -0.548 0.000 0.819 214 L CB 2.006 43.824 42.059 -0.402 0.000 1.294 214 L HN 0.660 nan 8.230 nan 0.000 0.414 215 H N 3.258 122.193 119.070 -0.225 0.000 2.505 215 H HA 0.364 4.919 4.556 -0.000 0.000 0.338 215 H C -1.405 173.818 175.328 -0.176 0.000 1.057 215 H CA -0.479 55.492 56.048 -0.128 0.000 1.202 215 H CB 1.720 31.453 29.762 -0.048 0.000 1.466 215 H HN 0.320 nan 8.280 nan 0.000 0.499 216 Y N 1.509 121.876 120.300 0.111 0.000 2.328 216 Y HA 0.198 4.748 4.550 -0.000 0.000 0.336 216 Y C 0.842 176.790 175.900 0.081 0.000 0.960 216 Y CA -0.944 57.187 58.100 0.052 0.000 1.134 216 Y CB 1.275 39.715 38.460 -0.032 0.000 1.166 216 Y HN 0.512 nan 8.280 nan 0.000 0.464 217 R N 3.996 124.655 120.500 0.265 0.000 2.449 217 R HA 0.393 4.733 4.340 -0.000 0.000 0.296 217 R C -1.243 175.162 176.300 0.175 0.000 1.047 217 R CA 0.373 56.586 56.100 0.188 0.000 1.018 217 R CB 0.014 30.403 30.300 0.149 0.000 0.962 217 R HN 0.711 nan 8.270 nan 0.000 0.428 218 I N 4.821 125.505 120.570 0.190 0.000 2.436 218 I HA 0.295 4.465 4.170 -0.000 0.000 0.289 218 I C -1.099 175.143 176.117 0.209 0.000 1.010 218 I CA -1.023 60.394 61.300 0.195 0.000 1.098 218 I CB 2.030 40.171 38.000 0.235 0.000 1.266 218 I HN 0.731 nan 8.210 nan 0.000 0.434 219 D N 4.935 125.439 120.400 0.172 0.000 2.671 219 D HA 0.282 4.922 4.640 -0.000 0.000 0.232 219 D C -0.717 175.671 176.300 0.146 0.000 1.114 219 D CA -0.940 53.159 54.000 0.164 0.000 0.858 219 D CB 1.693 42.568 40.800 0.124 0.000 1.544 219 D HN 0.267 nan 8.370 nan 0.000 0.471 220 K N 1.724 122.213 120.400 0.148 0.000 2.257 220 K HA 0.146 4.466 4.320 -0.000 0.000 0.270 220 K C -0.257 176.399 176.600 0.094 0.000 1.098 220 K CA -0.628 55.729 56.287 0.118 0.000 0.943 220 K CB 0.237 32.816 32.500 0.131 0.000 1.316 220 K HN 0.521 nan 8.250 nan 0.000 0.447 221 D N 3.825 124.274 120.400 0.082 0.000 2.346 221 D HA -0.026 4.614 4.640 -0.000 0.000 0.249 221 D C 1.244 177.577 176.300 0.056 0.000 1.308 221 D CA 0.293 54.333 54.000 0.066 0.000 0.987 221 D CB 0.499 41.335 40.800 0.060 0.000 1.114 221 D HN 0.375 nan 8.370 nan 0.000 0.529 222 K N -0.423 120.004 120.400 0.045 0.000 2.144 222 K HA -0.181 4.139 4.320 -0.000 0.000 0.209 222 K C 2.096 178.715 176.600 0.032 0.000 1.047 222 K CA 2.706 59.015 56.287 0.036 0.000 0.927 222 K CB -1.962 30.556 32.500 0.030 0.000 0.716 222 K HN 0.713 nan 8.250 nan 0.000 0.454 223 T N -1.749 112.824 114.554 0.032 0.000 3.085 223 T HA 0.330 4.680 4.350 -0.000 0.000 0.263 223 T C 1.572 176.288 174.700 0.027 0.000 1.127 223 T CA 0.763 62.877 62.100 0.023 0.000 1.103 223 T CB -0.063 68.816 68.868 0.019 0.000 0.921 223 T HN 1.442 nan 8.240 nan 0.000 0.510 224 G N 1.226 110.051 108.800 0.042 0.000 2.142 224 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.225 224 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.225 224 G C -0.220 174.711 174.900 0.052 0.000 1.015 224 G CA -0.346 44.781 45.100 0.045 0.000 0.716 224 G HN 0.489 nan 8.290 nan 0.000 0.508 225 K N 0.070 120.509 120.400 0.065 0.000 2.358 225 K HA 0.646 4.966 4.320 -0.000 0.000 0.260 225 K C 0.236 176.897 176.600 0.101 0.000 0.956 225 K CA -0.831 55.509 56.287 0.089 0.000 0.834 225 K CB 1.200 33.759 32.500 0.099 0.000 1.102 225 K HN 0.103 nan 8.250 nan 0.000 0.431 226 L N 2.243 123.535 121.223 0.115 0.000 2.367 226 L HA 0.486 4.825 4.340 -0.000 0.000 0.275 226 L C 0.206 177.202 176.870 0.210 0.000 1.129 226 L CA -0.045 54.869 54.840 0.123 0.000 0.839 226 L CB 0.362 42.445 42.059 0.040 0.000 1.133 226 L HN 0.725 nan 8.230 nan 0.000 0.453 227 S N 2.211 118.023 115.700 0.186 0.000 2.560 227 S HA 0.596 5.066 4.470 -0.000 0.000 0.283 227 S C -0.680 174.020 174.600 0.166 0.000 1.141 227 S CA -0.972 57.359 58.200 0.219 0.000 0.902 227 S CB 0.277 63.571 63.200 0.157 0.000 1.104 227 S HN 0.414 nan 8.310 nan 0.000 0.454 228 I N 2.691 123.363 120.570 0.171 0.000 2.710 228 I HA 0.217 4.387 4.170 -0.000 0.000 0.286 228 I C -2.046 174.120 176.117 0.083 0.000 1.181 228 I CA -1.684 59.670 61.300 0.090 0.000 1.430 228 I CB 0.238 38.225 38.000 -0.023 0.000 1.367 228 I HN 0.453 nan 8.210 nan 0.000 0.577 229 P HA -0.075 nan 4.420 nan 0.000 0.261 229 P C -0.000 177.332 177.300 0.054 0.000 1.173 229 P CA 0.593 63.735 63.100 0.069 0.000 0.760 229 P CB 0.291 32.035 31.700 0.073 0.000 0.783 230 E N -0.729 119.501 120.200 0.051 0.000 4.028 230 E HA -0.154 4.196 4.350 -0.000 0.000 0.343 230 E C 0.703 177.332 176.600 0.047 0.000 0.700 230 E CA 1.557 57.981 56.400 0.041 0.000 1.288 230 E CB -1.842 27.879 29.700 0.035 0.000 1.677 230 E HN 0.684 nan 8.360 nan 0.000 0.424 231 G N 0.613 109.456 108.800 0.072 0.000 2.667 231 G HA2 0.497 4.457 3.960 -0.000 0.000 0.310 231 G HA3 0.497 4.457 3.960 -0.000 0.000 0.310 231 G C -0.266 174.681 174.900 0.078 0.000 1.259 231 G CA -0.226 44.943 45.100 0.115 0.000 1.019 231 G HN 0.042 nan 8.290 nan 0.000 0.496 232 K N -0.179 120.257 120.400 0.060 0.000 2.397 232 K HA 0.123 4.443 4.320 -0.000 0.000 0.265 232 K C -0.352 176.104 176.600 -0.240 0.000 0.982 232 K CA 0.456 56.637 56.287 -0.176 0.000 0.931 232 K CB 0.310 32.611 32.500 -0.331 0.000 0.943 232 K HN 0.298 nan 8.250 nan 0.000 0.501 233 K N 3.128 123.226 120.400 -0.504 0.000 2.274 233 K HA 0.315 4.635 4.320 -0.000 0.000 0.262 233 K C -1.141 175.078 176.600 -0.635 0.000 0.961 233 K CA -0.601 55.472 56.287 -0.356 0.000 0.833 233 K CB 0.973 33.404 32.500 -0.116 0.000 1.102 233 K HN 0.318 nan 8.250 nan 0.000 0.436 234 F N 0.377 120.315 119.950 -0.021 0.000 2.579 234 F HA 0.256 4.783 4.527 -0.000 0.000 0.324 234 F C 1.156 176.986 175.800 0.051 0.000 1.058 234 F CA -0.993 57.001 58.000 -0.011 0.000 0.944 234 F CB 1.085 40.058 39.000 -0.045 0.000 1.245 234 F HN 0.432 nan 8.300 nan 0.000 0.477 235 D N -0.609 119.957 120.400 0.276 0.000 2.216 235 D HA 0.023 4.663 4.640 -0.000 0.000 0.208 235 D C 0.929 177.308 176.300 0.132 0.000 0.960 235 D CA 1.301 55.411 54.000 0.183 0.000 0.861 235 D CB 0.228 41.136 40.800 0.179 0.000 0.985 235 D HN 0.584 nan 8.370 nan 0.000 0.493 236 T N -2.740 111.924 114.554 0.183 0.000 2.865 236 T HA 0.449 4.799 4.350 -0.000 0.000 0.294 236 T C 0.922 175.676 174.700 0.090 0.000 1.119 236 T CA -0.735 61.431 62.100 0.110 0.000 1.007 236 T CB 1.098 70.107 68.868 0.236 0.000 1.225 236 T HN -0.172 nan 8.240 nan 0.000 0.515 237 L N 0.439 121.665 121.223 0.005 0.000 2.162 237 L HA 0.184 4.524 4.340 -0.000 0.000 0.205 237 L C 2.687 179.611 176.870 0.088 0.000 1.086 237 L CA 0.529 55.360 54.840 -0.015 0.000 0.778 237 L CB -0.574 41.498 42.059 0.022 0.000 0.928 237 L HN 0.832 nan 8.230 nan 0.000 0.446 238 W N 1.572 122.912 121.300 0.066 0.000 2.389 238 W HA -0.176 4.484 4.660 -0.000 0.000 0.267 238 W C 1.552 178.025 176.519 -0.077 0.000 1.219 238 W CA 1.086 58.495 57.345 0.108 0.000 1.189 238 W CB -0.883 28.704 29.460 0.212 0.000 1.129 238 W HN 0.385 nan 8.180 nan 0.000 0.581 239 Q N 0.751 120.441 119.800 -0.184 0.000 2.063 239 Q HA -0.071 4.269 4.340 -0.000 0.000 0.194 239 Q C 2.631 178.310 176.000 -0.536 0.000 0.974 239 Q CA 1.151 56.742 55.803 -0.352 0.000 0.827 239 Q CB -0.810 27.914 28.738 -0.023 0.000 0.902 239 Q HN 0.339 nan 8.270 nan 0.000 0.462 240 L N 1.041 121.718 121.223 -0.909 0.000 2.011 240 L HA -0.293 4.047 4.340 -0.000 0.000 0.225 240 L C 2.267 178.729 176.870 -0.681 0.000 1.084 240 L CA 1.520 55.471 54.840 -1.482 0.000 0.791 240 L CB -0.523 40.998 42.059 -0.897 0.000 0.898 240 L HN 0.063 nan 8.230 nan 0.000 0.440 241 V N 0.307 119.920 119.914 -0.501 0.000 2.221 241 V HA -0.387 3.733 4.120 -0.000 0.000 0.244 241 V C 2.552 178.413 176.094 -0.388 0.000 1.043 241 V CA 2.324 64.344 62.300 -0.466 0.000 0.996 241 V CB -0.789 30.596 31.823 -0.731 0.000 0.636 241 V HN 0.673 nan 8.190 nan 0.000 0.454 242 E N -1.049 118.927 120.200 -0.374 0.000 2.312 242 E HA -0.364 3.986 4.350 -0.000 0.000 0.209 242 E C 2.046 178.527 176.600 -0.199 0.000 1.047 242 E CA 2.323 58.557 56.400 -0.276 0.000 0.840 242 E CB -0.247 29.260 29.700 -0.322 0.000 0.738 242 E HN 0.866 nan 8.360 nan 0.000 0.478 243 H N -1.648 117.217 119.070 -0.342 0.000 2.287 243 H HA -0.091 4.465 4.556 -0.000 0.000 0.309 243 H C 1.607 176.807 175.328 -0.214 0.000 1.059 243 H CA 1.105 56.973 56.048 -0.300 0.000 1.357 243 H CB -0.241 29.337 29.762 -0.307 0.000 1.409 243 H HN 0.154 nan 8.280 nan 0.000 0.515 244 Y N 1.511 121.496 120.300 -0.525 0.000 2.556 244 Y HA -0.086 4.464 4.550 -0.000 0.000 0.290 244 Y C 2.432 178.087 175.900 -0.408 0.000 1.149 244 Y CA 1.065 58.844 58.100 -0.536 0.000 1.329 244 Y CB -0.012 38.179 38.460 -0.448 0.000 0.975 244 Y HN 0.184 nan 8.280 nan 0.000 0.561 245 S N -1.449 114.118 115.700 -0.223 0.000 2.671 245 S HA -0.032 4.438 4.470 -0.000 0.000 0.220 245 S C 0.996 175.536 174.600 -0.101 0.000 0.951 245 S CA 0.145 58.197 58.200 -0.247 0.000 0.932 245 S CB -0.317 62.710 63.200 -0.287 0.000 0.777 245 S HN 0.662 nan 8.310 nan 0.000 0.508 246 Y N 1.451 121.612 120.300 -0.231 0.000 2.572 246 Y HA 0.467 5.017 4.550 -0.000 0.000 0.274 246 Y C 0.050 175.850 175.900 -0.166 0.000 1.135 246 Y CA -0.035 57.963 58.100 -0.171 0.000 1.230 246 Y CB 0.556 38.935 38.460 -0.134 0.000 1.293 246 Y HN -0.027 nan 8.280 nan 0.000 0.501 247 K N 0.658 121.017 120.400 -0.069 0.000 2.565 247 K HA 0.548 4.868 4.320 -0.000 0.000 0.249 247 K C 0.309 176.845 176.600 -0.106 0.000 0.958 247 K CA 0.226 56.421 56.287 -0.152 0.000 0.806 247 K CB 1.902 34.428 32.500 0.044 0.000 1.194 247 K HN 0.115 nan 8.250 nan 0.000 0.434 248 A N 2.966 125.735 122.820 -0.084 0.000 1.997 248 A HA -0.208 4.111 4.320 -0.000 0.000 0.221 248 A C 0.994 178.631 177.584 0.089 0.000 1.172 248 A CA 2.240 54.258 52.037 -0.033 0.000 0.645 248 A CB -0.724 18.229 19.000 -0.080 0.000 0.813 248 A HN 1.086 nan 8.150 nan 0.000 0.454 249 D N -3.555 116.874 120.400 0.048 0.000 2.978 249 D HA -0.188 4.452 4.640 -0.000 0.000 0.226 249 D C 0.869 177.264 176.300 0.158 0.000 1.189 249 D CA 2.322 56.385 54.000 0.105 0.000 0.810 249 D CB -1.331 39.486 40.800 0.029 0.000 1.096 249 D HN 1.258 nan 8.370 nan 0.000 0.414 250 G N -2.539 106.296 108.800 0.059 0.000 3.110 250 G HA2 -0.106 3.853 3.960 -0.000 0.000 0.205 250 G HA3 -0.106 3.853 3.960 -0.000 0.000 0.205 250 G C 0.454 175.286 174.900 -0.113 0.000 1.019 250 G CA -0.015 45.080 45.100 -0.007 0.000 0.826 250 G HN 0.404 nan 8.290 nan 0.000 0.481 251 L N 1.104 122.201 121.223 -0.209 0.000 2.468 251 L HA 0.329 4.669 4.340 -0.000 0.000 0.253 251 L C 1.749 178.584 176.870 -0.057 0.000 1.237 251 L CA -0.778 53.920 54.840 -0.237 0.000 0.823 251 L CB 0.240 42.088 42.059 -0.351 0.000 1.124 251 L HN 0.006 nan 8.230 nan 0.000 0.504 252 L N 0.284 121.503 121.223 -0.006 0.000 2.554 252 L HA 0.127 4.467 4.340 -0.000 0.000 0.226 252 L C 0.557 177.247 176.870 -0.300 0.000 1.137 252 L CA 1.046 55.807 54.840 -0.133 0.000 0.863 252 L CB -0.942 41.011 42.059 -0.177 0.000 0.985 252 L HN 0.786 nan 8.230 nan 0.000 0.451 253 R N -2.331 118.017 120.500 -0.254 0.000 2.780 253 R HA 0.344 4.684 4.340 -0.000 0.000 0.280 253 R C -1.625 174.561 176.300 -0.190 0.000 1.016 253 R CA -0.498 55.459 56.100 -0.239 0.000 0.854 253 R CB 1.067 31.162 30.300 -0.342 0.000 1.293 253 R HN -0.263 nan 8.270 nan 0.000 0.483 254 V N 2.397 122.210 119.914 -0.169 0.000 2.863 254 V HA 0.539 4.659 4.120 -0.000 0.000 0.307 254 V C -0.274 175.680 176.094 -0.232 0.000 1.061 254 V CA -0.769 61.419 62.300 -0.187 0.000 1.024 254 V CB 1.016 32.736 31.823 -0.172 0.000 1.049 254 V HN 0.675 nan 8.190 nan 0.000 0.471 255 L N 5.532 126.542 121.223 -0.355 0.000 2.426 255 L HA 0.414 4.754 4.340 -0.000 0.000 0.271 255 L C 1.204 177.851 176.870 -0.372 0.000 1.169 255 L CA 0.403 54.882 54.840 -0.601 0.000 0.836 255 L CB 0.840 42.164 42.059 -1.225 0.000 1.112 255 L HN 1.028 nan 8.230 nan 0.000 0.465 256 T N -1.018 113.439 114.554 -0.162 0.000 2.233 256 T HA 0.326 4.676 4.350 -0.000 0.000 0.172 256 T C 0.355 175.227 174.700 0.286 0.000 0.740 256 T CA 0.050 62.179 62.100 0.049 0.000 1.172 256 T CB 0.057 68.969 68.868 0.072 0.000 2.941 256 T HN 0.361 nan 8.240 nan 0.000 0.398 257 V N 1.406 121.514 119.914 0.324 0.000 2.686 257 V HA 0.679 4.799 4.120 -0.000 0.000 0.295 257 V C -2.894 173.396 176.094 0.327 0.000 1.057 257 V CA -2.581 59.909 62.300 0.316 0.000 1.012 257 V CB 0.664 32.587 31.823 0.168 0.000 1.006 257 V HN 0.563 nan 8.190 nan 0.000 0.477 258 P HA 0.247 nan 4.420 nan 0.000 0.292 258 P C 0.086 177.322 177.300 -0.107 0.000 1.326 258 P CA -0.536 62.348 63.100 -0.360 0.000 0.787 258 P CB 0.845 32.511 31.700 -0.057 0.000 0.903 259 C N 4.781 123.985 119.300 -0.159 0.000 2.431 259 C HA -0.045 4.415 4.460 -0.000 0.000 0.397 259 C C 0.996 176.063 174.990 0.128 0.000 1.436 259 C CA 0.344 59.344 59.018 -0.030 0.000 1.596 259 C CB -1.115 26.538 27.740 -0.145 0.000 2.550 259 C HN 0.520 nan 8.230 nan 0.000 0.596 260 Q N 2.829 122.698 119.800 0.115 0.000 2.354 260 Q HA 0.436 4.776 4.340 -0.000 0.000 0.244 260 Q C 0.179 176.296 176.000 0.196 0.000 0.969 260 Q CA 0.292 56.160 55.803 0.108 0.000 0.885 260 Q CB 1.028 29.795 28.738 0.049 0.000 1.241 260 Q HN 0.878 nan 8.270 nan 0.000 0.461 261 K N 2.808 123.175 120.400 -0.055 0.000 2.159 261 K HA 0.424 4.744 4.320 -0.000 0.000 0.266 261 K C 0.438 176.968 176.600 -0.117 0.000 0.975 261 K CA -0.688 55.444 56.287 -0.259 0.000 0.865 261 K CB 0.280 32.355 32.500 -0.708 0.000 1.087 261 K HN 0.542 nan 8.250 nan 0.000 0.446 262 I N 0.000 120.531 120.570 -0.065 0.000 2.984 262 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 262 I CA 0.000 61.272 61.300 -0.047 0.000 1.566 262 I CB 0.000 37.977 38.000 -0.039 0.000 1.214 262 I HN 0.000 nan 8.210 nan 0.000 0.494