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 1ao5_1_A DATA FIRST_RESID 16 DATA SEQUENCE VVGGFNcEKN SQPWQVAVYY QXKEHIcGGV LLDRNWVLTA AHcYVDXQYE DATA SEQUENCE VWLGKNKLFQ EEPSAQHRLV SKSFPHPGFP GADFSDDLML LRLSKPADIT DATA SEQUENCE DVVKPIALPT XXKEPKPGSK cLASGWGSIT PTXWQKPDDL QcVFITLLPN DATA SEQUENCE ENcAKVYLQK VTDVMLcAGG GGKDTcRDDS GGPLIcDXXX XGILQGTTSY DATA SEQUENCE GPVPcGKGVP AIYTNLIKFN SWIKDTMMKN A 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 16 V HA 0.000 nan 4.120 nan 0.000 0.244 16 V C 0.000 176.100 176.094 0.010 0.000 1.182 16 V CA 0.000 62.288 62.300 -0.021 0.000 1.235 16 V CB 0.000 31.767 31.823 -0.092 0.000 1.184 17 V N 2.342 122.277 119.914 0.035 0.000 2.483 17 V HA 0.788 4.908 4.120 0.000 0.000 0.295 17 V C 1.438 177.562 176.094 0.049 0.000 1.035 17 V CA 0.736 63.069 62.300 0.056 0.000 0.896 17 V CB 0.861 32.733 31.823 0.080 0.000 0.986 17 V HN 2.491 nan 8.190 nan 0.000 0.447 18 G N 3.527 112.361 108.800 0.057 0.000 2.198 18 G HA2 -0.149 3.811 3.960 0.000 0.000 0.260 18 G HA3 -0.149 3.811 3.960 0.000 0.000 0.260 18 G C 0.473 175.429 174.900 0.094 0.000 1.025 18 G CA 0.408 45.553 45.100 0.075 0.000 0.769 18 G HN 1.299 nan 8.290 nan 0.000 0.507 19 G N -0.600 108.228 108.800 0.046 0.000 2.849 19 G HA2 0.992 4.952 3.960 0.000 0.000 0.174 19 G HA3 0.992 4.952 3.960 0.000 0.000 0.174 19 G C -0.254 174.724 174.900 0.131 0.000 1.370 19 G CA -0.442 44.663 45.100 0.007 0.000 1.040 19 G HN 1.285 nan 8.290 nan 0.000 0.582 20 F N -2.644 117.293 119.950 -0.022 0.000 2.686 20 F HA 0.510 5.037 4.527 0.000 0.000 0.311 20 F C -0.781 174.989 175.800 -0.049 0.000 1.128 20 F CA -1.806 56.184 58.000 -0.015 0.000 0.946 20 F CB 0.756 39.762 39.000 0.010 0.000 1.336 20 F HN 0.158 nan 8.300 nan 0.000 0.457 21 N N 1.394 120.176 118.700 0.137 0.000 2.438 21 N HA 0.113 4.853 4.740 0.000 0.000 0.267 21 N C -0.505 175.051 175.510 0.076 0.000 1.222 21 N CA 0.005 53.069 53.050 0.023 0.000 0.930 21 N CB 0.663 39.185 38.487 0.058 0.000 1.083 21 N HN 0.671 nan 8.380 nan 0.000 0.476 22 c N 1.407 119.932 118.600 -0.125 0.000 2.634 22 c HA -0.000 4.570 4.570 0.000 0.000 0.417 22 c C 1.560 175.661 174.090 0.017 0.000 1.334 22 c CA -0.526 55.759 56.329 -0.074 0.000 1.829 22 c CB -0.574 41.797 42.510 -0.231 0.000 2.665 22 c HN 0.592 nan 8.230 nan 0.000 0.614 23 E N 1.618 121.864 120.200 0.077 0.000 2.436 23 E HA -0.001 4.349 4.350 0.000 0.000 0.262 23 E C 0.168 176.764 176.600 -0.007 0.000 1.063 23 E CA -0.102 56.327 56.400 0.048 0.000 0.944 23 E CB 0.438 30.173 29.700 0.059 0.000 0.950 23 E HN 0.525 nan 8.360 nan 0.000 0.444 24 K N 2.874 123.273 120.400 -0.002 0.000 2.453 24 K HA -0.098 4.222 4.320 0.000 0.000 0.280 24 K C -0.210 176.369 176.600 -0.035 0.000 1.045 24 K CA 0.367 56.645 56.287 -0.017 0.000 1.059 24 K CB 0.051 32.550 32.500 -0.001 0.000 0.901 24 K HN 0.548 nan 8.250 nan 0.000 0.475 25 N N 1.172 119.834 118.700 -0.063 0.000 2.778 25 N HA -0.238 4.502 4.740 0.000 0.000 0.249 25 N C 0.766 176.190 175.510 -0.143 0.000 1.069 25 N CA 1.365 54.361 53.050 -0.091 0.000 0.831 25 N CB -1.430 37.029 38.487 -0.046 0.000 1.142 25 N HN 0.724 nan 8.380 nan 0.000 0.573 26 S N -0.423 115.189 115.700 -0.147 0.000 2.399 26 S HA -0.133 4.337 4.470 0.000 0.000 0.231 26 S C 0.870 175.216 174.600 -0.422 0.000 1.022 26 S CA 0.810 58.916 58.200 -0.156 0.000 0.983 26 S CB 0.150 63.313 63.200 -0.061 0.000 0.803 26 S HN 0.295 nan 8.310 nan 0.000 0.480 27 Q N 1.581 120.999 119.800 -0.637 0.000 2.788 27 Q HA 0.316 4.656 4.340 0.000 0.000 0.278 27 Q C -2.175 173.112 176.000 -1.188 0.000 1.126 27 Q CA -1.945 53.022 55.803 -1.394 0.000 1.017 27 Q CB 0.920 29.101 28.738 -0.928 0.000 1.219 27 Q HN 0.433 nan 8.270 nan 0.000 0.503 28 P HA -0.142 nan 4.420 nan 0.000 0.228 28 P C 0.580 177.798 177.300 -0.136 0.000 1.151 28 P CA 0.965 63.876 63.100 -0.315 0.000 0.770 28 P CB -0.064 31.587 31.700 -0.081 0.000 0.786 29 W N -0.123 121.204 121.300 0.046 0.000 2.863 29 W HA 0.273 4.933 4.660 0.000 0.000 0.258 29 W C 0.781 177.340 176.519 0.066 0.000 1.298 29 W CA -0.410 56.966 57.345 0.051 0.000 1.451 29 W CB -1.559 27.924 29.460 0.038 0.000 1.107 29 W HN -0.157 nan 8.180 nan 0.000 0.641 30 Q N 2.482 122.212 119.800 -0.116 0.000 2.255 30 Q HA 0.213 4.553 4.340 0.000 0.000 0.280 30 Q C -0.738 175.364 176.000 0.170 0.000 1.068 30 Q CA 0.293 56.115 55.803 0.032 0.000 0.911 30 Q CB 0.751 29.403 28.738 -0.143 0.000 1.157 30 Q HN 0.138 nan 8.270 nan 0.000 0.380 31 V N 3.507 123.560 119.914 0.232 0.000 2.483 31 V HA 0.747 4.867 4.120 0.000 0.000 0.295 31 V C -0.333 175.968 176.094 0.344 0.000 1.035 31 V CA -0.567 61.882 62.300 0.248 0.000 0.896 31 V CB 1.568 33.500 31.823 0.182 0.000 0.986 31 V HN 0.866 nan 8.190 nan 0.000 0.447 32 A N 4.599 127.619 122.820 0.333 0.000 2.322 32 A HA 0.662 4.982 4.320 0.000 0.000 0.327 32 A C -0.456 177.393 177.584 0.442 0.000 1.394 32 A CA -0.414 51.831 52.037 0.347 0.000 0.921 32 A CB 0.447 19.430 19.000 -0.028 0.000 1.153 32 A HN 0.663 nan 8.150 nan 0.000 0.523 33 V N 4.164 124.296 119.914 0.364 0.000 2.405 33 V HA 0.161 4.281 4.120 0.000 0.000 0.264 33 V C -0.334 175.926 176.094 0.277 0.000 1.048 33 V CA 0.125 62.594 62.300 0.282 0.000 0.966 33 V CB -0.668 31.252 31.823 0.162 0.000 1.015 33 V HN 0.726 nan 8.190 nan 0.000 0.477 34 Y N 3.898 124.288 120.300 0.150 0.000 2.519 34 Y HA 0.593 5.143 4.550 0.000 0.000 0.324 34 Y C -0.346 175.644 175.900 0.151 0.000 1.214 34 Y CA -1.070 57.115 58.100 0.143 0.000 1.260 34 Y CB 1.510 40.088 38.460 0.197 0.000 1.311 34 Y HN 0.587 nan 8.280 nan 0.000 0.505 35 Y N 2.427 122.812 120.300 0.141 0.000 2.317 35 Y HA 0.337 4.887 4.550 0.000 0.000 0.329 35 Y C -0.996 174.944 175.900 0.068 0.000 1.101 35 Y CA -0.838 57.280 58.100 0.029 0.000 1.228 35 Y CB 0.145 38.558 38.460 -0.079 0.000 1.123 35 Y HN 0.759 nan 8.280 nan 0.000 0.457 39 E N 1.233 121.521 120.200 0.146 0.000 2.199 39 E HA 0.184 4.534 4.350 0.000 0.000 0.269 39 E C -1.101 175.220 176.600 -0.466 0.000 0.899 39 E CA -0.766 55.568 56.400 -0.111 0.000 0.772 39 E CB 1.487 31.173 29.700 -0.024 0.000 1.155 39 E HN 0.113 nan 8.360 nan 0.000 0.408 40 H N 4.185 122.681 119.070 -0.957 0.000 2.848 40 H HA 0.089 4.645 4.556 0.000 0.000 0.341 40 H C 0.357 175.474 175.328 -0.352 0.000 1.060 40 H CA 0.534 56.024 56.048 -0.929 0.000 1.444 40 H CB 0.720 29.958 29.762 -0.874 0.000 1.446 40 H HN 0.714 nan 8.280 nan 0.000 0.583 41 I N 1.061 121.119 120.570 -0.853 0.000 4.607 41 I HA 0.256 4.426 4.170 0.000 0.000 0.324 41 I C -0.149 175.606 176.117 -0.603 0.000 1.279 41 I CA -0.214 60.742 61.300 -0.574 0.000 1.286 41 I CB 0.543 38.400 38.000 -0.238 0.000 1.265 41 I HN 0.277 nan 8.210 nan 0.000 0.446 42 c N 0.535 118.758 118.600 -0.629 0.000 3.316 42 c HA 0.848 5.418 4.570 0.000 0.000 0.360 42 c C 0.449 174.616 174.090 0.129 0.000 1.560 42 c CA -0.328 55.876 56.329 -0.210 0.000 1.229 42 c CB 1.150 43.595 42.510 -0.108 0.000 1.823 42 c HN 0.533 nan 8.230 nan 0.000 0.440 43 G N -0.891 108.017 108.800 0.179 0.000 2.735 43 G HA2 0.861 4.821 3.960 0.000 0.000 0.301 43 G HA3 0.861 4.821 3.960 0.000 0.000 0.301 43 G C -0.635 174.357 174.900 0.153 0.000 1.279 43 G CA 0.040 45.299 45.100 0.265 0.000 1.019 43 G HN 1.479 nan 8.290 nan 0.000 0.497 44 G N -2.417 106.485 108.800 0.169 0.000 2.495 44 G HA2 0.579 4.539 3.960 0.000 0.000 0.294 44 G HA3 0.579 4.539 3.960 0.000 0.000 0.294 44 G C -1.957 173.039 174.900 0.161 0.000 1.397 44 G CA -0.250 44.925 45.100 0.126 0.000 0.790 44 G HN 1.202 nan 8.290 nan 0.000 0.486 45 V N 0.456 120.457 119.914 0.146 0.000 2.531 45 V HA 0.490 4.610 4.120 0.000 0.000 0.301 45 V C 0.169 176.364 176.094 0.169 0.000 1.034 45 V CA -0.705 61.706 62.300 0.186 0.000 0.865 45 V CB 1.633 33.545 31.823 0.148 0.000 0.995 45 V HN 0.685 nan 8.190 nan 0.000 0.424 46 L N 5.088 126.437 121.223 0.210 0.000 2.385 46 L HA 0.289 4.629 4.340 0.000 0.000 0.281 46 L C 0.755 177.720 176.870 0.157 0.000 1.106 46 L CA 0.128 55.075 54.840 0.179 0.000 0.856 46 L CB 0.663 42.839 42.059 0.194 0.000 1.186 46 L HN 0.695 nan 8.230 nan 0.000 0.453 47 L N 2.185 123.494 121.223 0.143 0.000 2.638 47 L HA 0.316 4.656 4.340 0.000 0.000 0.232 47 L C 0.098 177.041 176.870 0.122 0.000 1.099 47 L CA 0.135 55.040 54.840 0.109 0.000 0.883 47 L CB 0.208 42.316 42.059 0.082 0.000 1.136 47 L HN 0.594 nan 8.230 nan 0.000 0.492 48 D N -1.895 118.604 120.400 0.166 0.000 2.779 48 D HA 0.201 4.841 4.640 0.000 0.000 0.331 48 D C 0.511 176.889 176.300 0.131 0.000 1.331 48 D CA -0.638 53.463 54.000 0.168 0.000 0.866 48 D CB 1.193 42.165 40.800 0.287 0.000 1.409 48 D HN -0.319 nan 8.370 nan 0.000 0.486 49 R N -0.522 120.037 120.500 0.098 0.000 2.115 49 R HA 0.053 4.393 4.340 0.000 0.000 0.230 49 R C 0.321 176.615 176.300 -0.009 0.000 1.111 49 R CA 1.165 57.291 56.100 0.043 0.000 0.976 49 R CB -0.091 30.225 30.300 0.028 0.000 0.870 49 R HN 0.415 nan 8.270 nan 0.000 0.445 50 N N -1.729 116.951 118.700 -0.034 0.000 2.517 50 N HA 0.043 4.783 4.740 0.000 0.000 0.285 50 N C -1.268 173.973 175.510 -0.450 0.000 1.528 50 N CA -0.123 52.785 53.050 -0.236 0.000 0.892 50 N CB 0.447 38.744 38.487 -0.316 0.000 1.356 50 N HN 0.020 nan 8.380 nan 0.000 0.495 51 W N 0.647 121.926 121.300 -0.034 0.000 3.132 51 W HA 0.451 5.111 4.660 0.000 0.000 0.337 51 W C -1.010 175.491 176.519 -0.031 0.000 1.082 51 W CA -0.690 56.629 57.345 -0.043 0.000 1.242 51 W CB 1.749 31.191 29.460 -0.029 0.000 1.354 51 W HN -0.281 nan 8.180 nan 0.000 0.461 52 V N 4.727 124.776 119.914 0.225 0.000 2.604 52 V HA 0.506 4.626 4.120 0.000 0.000 0.305 52 V C -0.846 175.318 176.094 0.116 0.000 1.043 52 V CA -0.993 61.384 62.300 0.128 0.000 0.888 52 V CB 1.768 33.617 31.823 0.043 0.000 0.995 52 V HN 0.369 nan 8.190 nan 0.000 0.429 53 L N 3.935 125.216 121.223 0.096 0.000 2.325 53 L HA 0.926 5.266 4.340 0.000 0.000 0.278 53 L C -0.063 176.827 176.870 0.034 0.000 1.023 53 L CA 0.835 55.717 54.840 0.070 0.000 0.811 53 L CB 2.042 44.149 42.059 0.079 0.000 1.249 53 L HN 0.880 nan 8.230 nan 0.000 0.431 54 T N 2.409 116.957 114.554 -0.010 0.000 2.648 54 T HA 0.759 5.109 4.350 0.000 0.000 0.304 54 T C -1.511 173.118 174.700 -0.118 0.000 1.312 54 T CA -0.045 62.023 62.100 -0.053 0.000 1.023 54 T CB 0.880 69.703 68.868 -0.075 0.000 1.612 54 T HN 0.894 nan 8.240 nan 0.000 0.487 55 A N 0.735 123.433 122.820 -0.204 0.000 2.328 55 A HA 0.703 5.023 4.320 0.000 0.000 0.284 55 A C 1.536 178.894 177.584 -0.377 0.000 1.160 55 A CA 0.314 52.149 52.037 -0.337 0.000 0.818 55 A CB 0.192 18.858 19.000 -0.555 0.000 1.087 55 A HN 1.278 nan 8.150 nan 0.000 0.504 56 A N 1.602 124.156 122.820 -0.443 0.000 2.024 56 A HA -0.184 4.136 4.320 0.000 0.000 0.220 56 A C 1.710 179.094 177.584 -0.333 0.000 1.164 56 A CA 1.796 53.574 52.037 -0.432 0.000 0.643 56 A CB -0.950 17.607 19.000 -0.739 0.000 0.806 56 A HN 1.084 nan 8.150 nan 0.000 0.451 57 H N -2.492 116.338 119.070 -0.400 0.000 2.556 57 H HA 0.054 4.610 4.556 0.000 0.000 0.268 57 H C 0.202 175.545 175.328 0.026 0.000 0.996 57 H CA 0.787 56.778 56.048 -0.095 0.000 1.157 57 H CB -0.716 29.032 29.762 -0.023 0.000 1.355 57 H HN 0.332 nan 8.280 nan 0.000 0.597 58 c N 2.779 121.277 118.600 -0.171 0.000 3.089 58 c HA 0.111 4.681 4.570 0.000 0.000 0.548 58 c C -0.095 174.110 174.090 0.192 0.000 1.205 58 c CA -0.660 55.647 56.329 -0.037 0.000 1.398 58 c CB -2.815 39.638 42.510 -0.096 0.000 1.764 58 c HN 0.435 nan 8.230 nan 0.000 0.638 59 Y N 2.156 122.485 120.300 0.048 0.000 2.404 59 Y HA 0.515 5.066 4.550 0.000 0.000 0.344 59 Y C 0.379 176.219 175.900 -0.100 0.000 0.995 59 Y CA -0.020 58.122 58.100 0.070 0.000 1.201 59 Y CB 0.354 38.863 38.460 0.081 0.000 1.151 59 Y HN 0.424 nan 8.280 nan 0.000 0.517 60 V N 2.841 122.371 119.914 -0.640 0.000 3.182 60 V HA 0.544 4.664 4.120 0.000 0.000 0.308 60 V C -0.562 174.999 176.094 -0.889 0.000 1.240 60 V CA -1.135 60.660 62.300 -0.842 0.000 1.063 60 V CB 1.782 32.990 31.823 -1.025 0.000 1.076 60 V HN 0.679 nan 8.190 nan 0.000 0.446 64 Y N 0.247 120.566 120.300 0.032 0.000 2.425 64 Y HA 0.550 5.100 4.550 0.000 0.000 0.344 64 Y C -0.319 175.553 175.900 -0.046 0.000 0.969 64 Y CA -0.559 57.552 58.100 0.018 0.000 1.052 64 Y CB 2.367 40.809 38.460 -0.029 0.000 1.215 64 Y HN 0.454 nan 8.280 nan 0.000 0.451 65 E N 1.745 122.031 120.200 0.142 0.000 2.314 65 E HA 0.637 4.987 4.350 0.000 0.000 0.272 65 E C -1.561 175.008 176.600 -0.052 0.000 0.884 65 E CA -1.012 55.352 56.400 -0.060 0.000 0.753 65 E CB 2.987 32.648 29.700 -0.065 0.000 1.213 65 E HN 0.446 nan 8.360 nan 0.000 0.432 66 V N -0.269 119.486 119.914 -0.266 0.000 3.001 66 V HA 0.727 4.847 4.120 0.000 0.000 0.314 66 V C -1.662 174.245 176.094 -0.311 0.000 1.099 66 V CA -0.661 61.557 62.300 -0.137 0.000 0.989 66 V CB 1.520 33.295 31.823 -0.081 0.000 1.040 66 V HN 0.721 nan 8.190 nan 0.000 0.434 67 W N 3.208 124.436 121.300 -0.120 0.000 2.839 67 W HA 0.829 5.489 4.660 0.000 0.000 0.334 67 W C -0.995 175.497 176.519 -0.046 0.000 1.064 67 W CA -0.580 56.682 57.345 -0.139 0.000 1.236 67 W CB 2.251 31.584 29.460 -0.211 0.000 1.405 67 W HN 0.619 nan 8.180 nan 0.000 0.478 68 L N 2.816 124.198 121.223 0.265 0.000 2.381 68 L HA 0.780 5.120 4.340 0.000 0.000 0.268 68 L C 0.875 177.840 176.870 0.159 0.000 0.997 68 L CA -0.996 53.947 54.840 0.172 0.000 0.818 68 L CB 1.942 44.061 42.059 0.100 0.000 1.310 68 L HN 0.772 nan 8.230 nan 0.000 0.416 69 G N 0.789 109.656 108.800 0.111 0.000 2.160 69 G HA2 -0.199 3.761 3.960 0.000 0.000 0.244 69 G HA3 -0.199 3.761 3.960 0.000 0.000 0.244 69 G C 0.037 174.979 174.900 0.071 0.000 1.022 69 G CA -0.273 44.868 45.100 0.069 0.000 0.741 69 G HN 0.399 nan 8.290 nan 0.000 0.508 70 K N 0.033 120.498 120.400 0.109 0.000 2.144 70 K HA 0.452 4.772 4.320 0.000 0.000 0.270 70 K C 0.916 177.641 176.600 0.209 0.000 1.005 70 K CA -0.627 55.703 56.287 0.072 0.000 0.932 70 K CB 0.887 33.354 32.500 -0.055 0.000 1.021 70 K HN 0.235 nan 8.250 nan 0.000 0.462 71 N N 0.804 119.595 118.700 0.153 0.000 2.663 71 N HA 0.027 4.767 4.740 0.000 0.000 0.250 71 N C -0.382 175.289 175.510 0.269 0.000 1.043 71 N CA 0.142 53.303 53.050 0.185 0.000 0.929 71 N CB 0.642 39.165 38.487 0.060 0.000 1.665 71 N HN 0.317 nan 8.380 nan 0.000 0.484 72 K N 1.323 121.781 120.400 0.096 0.000 2.098 72 K HA 0.250 4.571 4.320 0.000 0.000 0.258 72 K C 0.627 177.101 176.600 -0.211 0.000 0.973 72 K CA -0.414 55.897 56.287 0.041 0.000 0.898 72 K CB 2.192 34.697 32.500 0.008 0.000 1.057 72 K HN -0.041 nan 8.250 nan 0.000 0.447 73 L N 0.792 121.782 121.223 -0.389 0.000 2.463 73 L HA 0.214 4.554 4.340 0.000 0.000 0.219 73 L C 0.201 176.561 176.870 -0.849 0.000 1.088 73 L CA 1.019 55.334 54.840 -0.876 0.000 0.849 73 L CB 0.190 41.522 42.059 -1.211 0.000 1.012 73 L HN 0.479 nan 8.230 nan 0.000 0.468 74 F N -0.077 119.783 119.950 -0.150 0.000 2.893 74 F HA 0.531 5.058 4.527 0.000 0.000 0.340 74 F C 0.079 175.814 175.800 -0.109 0.000 1.300 74 F CA -0.341 57.593 58.000 -0.110 0.000 1.227 74 F CB 0.025 38.989 39.000 -0.060 0.000 1.044 74 F HN -0.043 nan 8.300 nan 0.000 0.512 75 Q N 0.775 120.530 119.800 -0.074 0.000 2.364 75 Q HA 0.117 4.457 4.340 0.000 0.000 0.257 75 Q C -0.886 175.021 176.000 -0.155 0.000 0.956 75 Q CA -0.598 55.163 55.803 -0.069 0.000 0.924 75 Q CB 2.164 30.888 28.738 -0.024 0.000 1.413 75 Q HN 0.068 nan 8.270 nan 0.000 0.418 76 E N 2.501 122.632 120.200 -0.115 0.000 2.351 76 E HA 0.016 4.366 4.350 0.000 0.000 0.266 76 E C -1.124 175.424 176.600 -0.087 0.000 1.031 76 E CA 0.672 57.000 56.400 -0.121 0.000 0.911 76 E CB 0.685 30.353 29.700 -0.052 0.000 0.986 76 E HN 0.459 nan 8.360 nan 0.000 0.446 77 E N 5.187 125.326 120.200 -0.101 0.000 2.185 77 E HA 0.179 4.529 4.350 0.000 0.000 0.261 77 E C -1.668 174.940 176.600 0.012 0.000 0.879 77 E CA -1.722 54.652 56.400 -0.044 0.000 0.756 77 E CB 1.699 31.365 29.700 -0.057 0.000 1.152 77 E HN 0.299 nan 8.360 nan 0.000 0.416 78 P HA -0.089 nan 4.420 nan 0.000 0.225 78 P C 0.625 177.956 177.300 0.052 0.000 1.156 78 P CA 0.826 63.952 63.100 0.043 0.000 0.787 78 P CB 0.516 32.231 31.700 0.026 0.000 0.802 79 S N 0.304 116.029 115.700 0.042 0.000 2.428 79 S HA 0.118 4.588 4.470 0.000 0.000 0.230 79 S C 1.438 176.079 174.600 0.069 0.000 1.014 79 S CA 0.423 58.649 58.200 0.044 0.000 0.957 79 S CB -0.727 62.491 63.200 0.030 0.000 0.784 79 S HN 0.286 nan 8.310 nan 0.000 0.499 80 A N 1.680 124.556 122.820 0.093 0.000 2.498 80 A HA 0.317 4.637 4.320 0.000 0.000 0.239 80 A C 0.139 177.865 177.584 0.237 0.000 1.068 80 A CA -0.008 52.131 52.037 0.169 0.000 0.766 80 A CB 0.139 19.234 19.000 0.160 0.000 1.003 80 A HN 0.435 nan 8.150 nan 0.000 0.497 81 Q N 0.906 120.844 119.800 0.230 0.000 2.333 81 Q HA 0.329 4.669 4.340 0.000 0.000 0.267 81 Q C -0.707 175.301 176.000 0.013 0.000 1.012 81 Q CA -0.558 55.315 55.803 0.117 0.000 0.824 81 Q CB 2.151 30.914 28.738 0.041 0.000 1.290 81 Q HN 0.861 nan 8.270 nan 0.000 0.449 82 H N 3.028 121.873 119.070 -0.375 0.000 2.479 82 H HA 0.536 5.092 4.556 0.000 0.000 0.335 82 H C -0.744 174.277 175.328 -0.513 0.000 1.142 82 H CA -0.200 55.308 56.048 -0.900 0.000 1.234 82 H CB 0.934 29.785 29.762 -1.519 0.000 1.503 82 H HN 0.601 nan 8.280 nan 0.000 0.510 83 R N 2.466 122.318 120.500 -1.080 0.000 3.132 83 R HA 0.553 4.893 4.340 0.000 0.000 0.257 83 R C -0.960 174.962 176.300 -0.630 0.000 1.203 83 R CA -0.810 54.936 56.100 -0.590 0.000 1.008 83 R CB 0.949 31.036 30.300 -0.355 0.000 1.378 83 R HN 0.593 nan 8.270 nan 0.000 0.448 84 L N 0.010 121.034 121.223 -0.332 0.000 2.540 84 L HA 0.550 4.890 4.340 0.000 0.000 0.256 84 L C -0.929 175.835 176.870 -0.177 0.000 1.001 84 L CA -1.162 53.545 54.840 -0.222 0.000 0.843 84 L CB 2.631 44.605 42.059 -0.141 0.000 1.436 84 L HN 0.120 nan 8.230 nan 0.000 0.410 85 V N 0.361 120.203 119.914 -0.119 0.000 2.398 85 V HA 0.234 4.354 4.120 0.000 0.000 0.286 85 V C 0.797 176.823 176.094 -0.113 0.000 1.026 85 V CA 0.083 62.303 62.300 -0.134 0.000 0.868 85 V CB 1.495 33.264 31.823 -0.091 0.000 0.982 85 V HN 1.018 nan 8.190 nan 0.000 0.443 86 S N 4.007 119.607 115.700 -0.166 0.000 2.356 86 S HA 0.172 4.642 4.470 0.000 0.000 0.219 86 S C 0.618 175.159 174.600 -0.098 0.000 1.036 86 S CA 0.371 58.498 58.200 -0.121 0.000 0.965 86 S CB 0.112 63.231 63.200 -0.134 0.000 0.864 86 S HN 0.642 nan 8.310 nan 0.000 0.471 87 K N 1.089 121.370 120.400 -0.198 0.000 2.464 87 K HA 0.511 4.831 4.320 0.000 0.000 0.253 87 K C -1.510 174.749 176.600 -0.570 0.000 0.933 87 K CA -0.403 55.753 56.287 -0.219 0.000 0.801 87 K CB 2.330 34.811 32.500 -0.032 0.000 1.271 87 K HN 0.430 nan 8.250 nan 0.000 0.430 88 S N 1.449 116.910 115.700 -0.399 0.000 2.473 88 S HA 0.664 5.134 4.470 0.000 0.000 0.307 88 S C -0.880 173.615 174.600 -0.175 0.000 1.094 88 S CA -0.802 57.146 58.200 -0.420 0.000 1.070 88 S CB 0.444 63.529 63.200 -0.191 0.000 1.019 88 S HN 0.334 nan 8.310 nan 0.000 0.480 89 F N 2.996 123.038 119.950 0.154 0.000 2.434 89 F HA 0.478 5.005 4.527 0.000 0.000 0.367 89 F C -2.391 173.567 175.800 0.264 0.000 1.093 89 F CA -2.966 55.152 58.000 0.196 0.000 1.085 89 F CB 1.122 40.221 39.000 0.165 0.000 1.322 89 F HN 0.359 nan 8.300 nan 0.000 0.452 90 P HA 0.061 nan 4.420 nan 0.000 0.279 90 P C -0.360 177.109 177.300 0.282 0.000 1.239 90 P CA -0.127 63.132 63.100 0.265 0.000 0.789 90 P CB 0.856 32.678 31.700 0.203 0.000 0.933 91 H N 5.431 124.479 119.070 -0.037 0.000 3.034 91 H HA 0.010 4.566 4.556 0.000 0.000 0.324 91 H C -0.843 174.392 175.328 -0.156 0.000 1.015 91 H CA -0.603 55.188 56.048 -0.428 0.000 1.429 91 H CB 0.428 29.652 29.762 -0.897 0.000 1.429 91 H HN 0.299 nan 8.280 nan 0.000 0.585 92 P HA -0.114 nan 4.420 nan 0.000 0.229 92 P C 0.907 178.237 177.300 0.050 0.000 1.150 92 P CA 1.402 64.463 63.100 -0.066 0.000 0.765 92 P CB 0.182 31.815 31.700 -0.113 0.000 0.783 93 G N -1.210 107.755 108.800 0.275 0.000 2.656 93 G HA2 -0.029 3.932 3.960 0.000 0.000 0.211 93 G HA3 -0.029 3.932 3.960 0.000 0.000 0.211 93 G C 0.117 175.095 174.900 0.130 0.000 1.137 93 G CA -0.258 44.970 45.100 0.214 0.000 0.802 93 G HN 0.168 nan 8.290 nan 0.000 0.527 94 F N 3.080 123.025 119.950 -0.007 0.000 2.578 94 F HA 0.385 4.912 4.527 0.000 0.000 0.376 94 F C -1.397 174.375 175.800 -0.047 0.000 1.085 94 F CA -2.424 55.554 58.000 -0.038 0.000 1.260 94 F CB 0.251 39.233 39.000 -0.030 0.000 1.095 94 F HN -0.058 nan 8.300 nan 0.000 0.573 95 P HA 0.194 nan 4.420 nan 0.000 0.263 95 P C 0.417 177.718 177.300 0.002 0.000 1.168 95 P CA 1.296 64.409 63.100 0.022 0.000 0.759 95 P CB 0.215 31.928 31.700 0.022 0.000 0.782 96 G N 1.184 109.994 108.800 0.016 0.000 2.176 96 G HA2 -0.162 3.798 3.960 0.000 0.000 0.253 96 G HA3 -0.162 3.798 3.960 0.000 0.000 0.253 96 G C 0.463 175.329 174.900 -0.057 0.000 0.979 96 G CA -0.034 45.062 45.100 -0.007 0.000 0.641 96 G HN 0.913 nan 8.290 nan 0.000 0.530 97 A N 0.450 123.214 122.820 -0.093 0.000 2.548 97 A HA 0.439 4.760 4.320 0.000 0.000 0.247 97 A C 0.342 177.759 177.584 -0.279 0.000 1.067 97 A CA 0.928 52.814 52.037 -0.252 0.000 0.757 97 A CB 0.268 19.064 19.000 -0.340 0.000 0.996 97 A HN 0.457 nan 8.150 nan 0.000 0.504 98 D N 2.482 122.681 120.400 -0.334 0.000 2.396 98 D HA 0.335 4.975 4.640 0.000 0.000 0.225 98 D C -0.636 175.457 176.300 -0.346 0.000 1.121 98 D CA -0.284 53.585 54.000 -0.218 0.000 0.853 98 D CB -0.014 40.700 40.800 -0.144 0.000 1.043 98 D HN 0.330 nan 8.370 nan 0.000 0.500 99 F N 1.799 121.718 119.950 -0.052 0.000 2.798 99 F HA 0.186 4.713 4.527 0.000 0.000 0.291 99 F C 1.238 177.140 175.800 0.171 0.000 1.174 99 F CA -0.344 57.651 58.000 -0.008 0.000 1.392 99 F CB -0.038 38.963 39.000 0.001 0.000 0.966 99 F HN 0.091 nan 8.300 nan 0.000 0.509 100 S N 0.287 116.106 115.700 0.198 0.000 2.580 100 S HA -0.016 4.454 4.470 0.000 0.000 0.266 100 S C 0.460 175.197 174.600 0.228 0.000 1.354 100 S CA -0.219 58.101 58.200 0.201 0.000 1.008 100 S CB 0.202 63.468 63.200 0.111 0.000 0.898 100 S HN 0.528 nan 8.310 nan 0.000 0.555 101 D N 0.270 120.742 120.400 0.120 0.000 2.772 101 D HA -0.159 4.481 4.640 0.000 0.000 0.233 101 D C -0.585 175.567 176.300 -0.246 0.000 1.143 101 D CA 0.492 54.315 54.000 -0.295 0.000 0.700 101 D CB -1.169 39.354 40.800 -0.461 0.000 1.076 101 D HN 0.591 nan 8.370 nan 0.000 0.430 102 D N 0.620 120.969 120.400 -0.084 0.000 2.662 102 D HA 0.265 4.905 4.640 0.000 0.000 0.228 102 D C -0.605 175.463 176.300 -0.386 0.000 1.093 102 D CA -0.052 53.750 54.000 -0.330 0.000 1.075 102 D CB -0.124 40.647 40.800 -0.047 0.000 1.122 102 D HN 0.117 nan 8.370 nan 0.000 0.475 103 L N 1.901 122.858 121.223 -0.444 0.000 2.388 103 L HA 0.623 4.963 4.340 0.000 0.000 0.264 103 L C -1.066 175.715 176.870 -0.148 0.000 0.998 103 L CA -0.731 53.921 54.840 -0.314 0.000 0.817 103 L CB 2.011 43.791 42.059 -0.466 0.000 1.338 103 L HN 0.215 nan 8.230 nan 0.000 0.414 104 M N 4.231 123.816 119.600 -0.026 0.000 2.322 104 M HA 0.465 4.945 4.480 0.000 0.000 0.285 104 M C -2.094 174.258 176.300 0.087 0.000 1.119 104 M CA -0.419 54.928 55.300 0.079 0.000 0.953 104 M CB 1.743 34.333 32.600 -0.017 0.000 1.701 104 M HN 0.461 nan 8.290 nan 0.000 0.479 105 L N 5.015 126.340 121.223 0.170 0.000 2.325 105 L HA 0.588 4.929 4.340 0.000 0.000 0.279 105 L C -1.111 175.774 176.870 0.026 0.000 1.054 105 L CA -0.688 54.236 54.840 0.140 0.000 0.804 105 L CB 1.652 43.799 42.059 0.146 0.000 1.200 105 L HN 0.653 nan 8.230 nan 0.000 0.436 106 L N 4.125 125.370 121.223 0.036 0.000 2.342 106 L HA 0.460 4.800 4.340 0.000 0.000 0.276 106 L C -0.183 176.521 176.870 -0.276 0.000 0.997 106 L CA -0.702 54.020 54.840 -0.196 0.000 0.838 106 L CB 1.426 43.331 42.059 -0.256 0.000 1.224 106 L HN 0.488 nan 8.230 nan 0.000 0.416 107 R N 2.695 122.851 120.500 -0.574 0.000 2.347 107 R HA 0.320 4.660 4.340 0.000 0.000 0.304 107 R C -0.639 175.333 176.300 -0.547 0.000 1.072 107 R CA -0.610 54.942 56.100 -0.913 0.000 0.980 107 R CB 0.863 30.659 30.300 -0.840 0.000 0.986 107 R HN 0.367 nan 8.270 nan 0.000 0.448 108 L N 2.172 123.083 121.223 -0.521 0.000 2.395 108 L HA 0.148 4.488 4.340 0.000 0.000 0.269 108 L C 1.373 178.079 176.870 -0.273 0.000 1.133 108 L CA 0.795 55.438 54.840 -0.328 0.000 0.812 108 L CB 1.355 43.251 42.059 -0.272 0.000 1.125 108 L HN 0.670 nan 8.230 nan 0.000 0.452 109 S N 1.028 116.606 115.700 -0.203 0.000 2.345 109 S HA -0.040 4.430 4.470 0.000 0.000 0.219 109 S C 0.291 174.807 174.600 -0.140 0.000 1.031 109 S CA 1.079 59.186 58.200 -0.156 0.000 0.984 109 S CB -0.113 63.012 63.200 -0.126 0.000 0.874 109 S HN 0.498 nan 8.310 nan 0.000 0.451 110 K N 1.953 122.271 120.400 -0.137 0.000 2.463 110 K HA 0.447 4.767 4.320 0.000 0.000 0.255 110 K C -3.337 173.193 176.600 -0.115 0.000 0.942 110 K CA -2.544 53.676 56.287 -0.111 0.000 0.814 110 K CB 1.309 33.754 32.500 -0.091 0.000 1.122 110 K HN -0.161 nan 8.250 nan 0.000 0.425 111 P HA -0.034 nan 4.420 nan 0.000 0.267 111 P C -1.090 176.173 177.300 -0.062 0.000 1.195 111 P CA 0.058 63.106 63.100 -0.086 0.000 0.773 111 P CB 0.627 32.290 31.700 -0.062 0.000 0.837 112 A N 2.278 125.071 122.820 -0.045 0.000 2.331 112 A HA 0.248 4.568 4.320 0.000 0.000 0.283 112 A C -0.169 177.414 177.584 -0.002 0.000 1.142 112 A CA -0.418 51.605 52.037 -0.023 0.000 0.812 112 A CB 0.017 19.013 19.000 -0.007 0.000 1.074 112 A HN 0.422 nan 8.150 nan 0.000 0.497 113 D N 2.178 122.580 120.400 0.002 0.000 2.312 113 D HA 0.245 4.885 4.640 0.000 0.000 0.252 113 D C -0.087 176.228 176.300 0.026 0.000 1.150 113 D CA 0.409 54.416 54.000 0.012 0.000 0.870 113 D CB 1.059 41.864 40.800 0.009 0.000 1.153 113 D HN 0.420 nan 8.370 nan 0.000 0.457 114 I N 2.871 123.460 120.570 0.031 0.000 2.311 114 I HA 0.000 4.171 4.170 0.000 0.000 0.297 114 I C 1.354 177.495 176.117 0.040 0.000 1.131 114 I CA -0.014 61.312 61.300 0.043 0.000 1.289 114 I CB -0.166 37.862 38.000 0.048 0.000 1.446 114 I HN 0.272 nan 8.210 nan 0.000 0.524 115 T N -0.041 114.538 114.554 0.041 0.000 2.864 115 T HA 0.278 4.629 4.350 0.000 0.000 0.276 115 T C 0.708 175.433 174.700 0.042 0.000 1.006 115 T CA -0.704 61.418 62.100 0.037 0.000 0.970 115 T CB 1.316 70.204 68.868 0.033 0.000 1.420 115 T HN 0.330 nan 8.240 nan 0.000 0.601 116 D N -0.368 120.053 120.400 0.036 0.000 2.347 116 D HA 0.092 4.732 4.640 0.000 0.000 0.215 116 D C 1.695 178.012 176.300 0.028 0.000 0.976 116 D CA 0.348 54.370 54.000 0.037 0.000 0.884 116 D CB 0.005 40.823 40.800 0.030 0.000 0.915 116 D HN 0.306 nan 8.370 nan 0.000 0.526 117 V N -0.121 119.807 119.914 0.024 0.000 3.644 117 V HA 0.076 4.196 4.120 0.000 0.000 0.267 117 V C 0.592 176.694 176.094 0.014 0.000 1.277 117 V CA 0.260 62.566 62.300 0.009 0.000 1.096 117 V CB 1.235 33.067 31.823 0.014 0.000 0.828 117 V HN -0.145 nan 8.190 nan 0.000 0.446 118 V N 1.953 121.891 119.914 0.040 0.000 2.385 118 V HA 0.450 4.570 4.120 0.000 0.000 0.277 118 V C -0.474 175.673 176.094 0.088 0.000 1.012 118 V CA -0.647 61.689 62.300 0.059 0.000 0.832 118 V CB 1.241 33.099 31.823 0.058 0.000 1.028 118 V HN 0.324 nan 8.190 nan 0.000 0.436 119 K N 4.711 125.190 120.400 0.133 0.000 2.426 119 K HA 0.637 4.957 4.320 0.000 0.000 0.251 119 K C -2.917 173.836 176.600 0.255 0.000 0.941 119 K CA -1.882 54.511 56.287 0.177 0.000 0.808 119 K CB 3.231 35.847 32.500 0.194 0.000 1.265 119 K HN 0.231 nan 8.250 nan 0.000 0.432 120 P HA 0.280 nan 4.420 nan 0.000 0.286 120 P C -0.768 176.606 177.300 0.123 0.000 1.293 120 P CA -0.567 62.634 63.100 0.169 0.000 0.770 120 P CB 0.445 32.209 31.700 0.107 0.000 1.206 121 I N -3.972 116.605 120.570 0.011 0.000 2.802 121 I HA 0.736 4.906 4.170 0.000 0.000 0.298 121 I C -0.951 175.104 176.117 -0.102 0.000 1.176 121 I CA -1.704 59.499 61.300 -0.161 0.000 1.025 121 I CB 1.045 38.770 38.000 -0.459 0.000 1.243 121 I HN 0.277 nan 8.210 nan 0.000 0.424 122 A N 5.583 128.337 122.820 -0.111 0.000 2.304 122 A HA 0.709 5.029 4.320 0.000 0.000 0.271 122 A C 0.047 177.589 177.584 -0.070 0.000 1.091 122 A CA -0.576 51.420 52.037 -0.068 0.000 0.812 122 A CB 0.504 19.471 19.000 -0.056 0.000 1.056 122 A HN 0.765 nan 8.150 nan 0.000 0.489 123 L N 2.213 123.413 121.223 -0.039 0.000 2.418 123 L HA 0.346 4.686 4.340 0.000 0.000 0.265 123 L C -1.585 175.269 176.870 -0.027 0.000 1.143 123 L CA -1.639 53.188 54.840 -0.022 0.000 0.809 123 L CB 0.549 42.610 42.059 0.002 0.000 1.124 123 L HN 0.592 nan 8.230 nan 0.000 0.456 124 P HA 0.196 nan 4.420 nan 0.000 0.276 124 P C -0.743 176.548 177.300 -0.014 0.000 1.252 124 P CA -0.256 62.830 63.100 -0.023 0.000 0.802 124 P CB 1.352 33.039 31.700 -0.022 0.000 1.035 129 E N 3.602 123.791 120.200 -0.018 0.000 2.349 129 E HA 0.296 4.646 4.350 0.000 0.000 0.265 129 E C -2.134 174.455 176.600 -0.018 0.000 1.064 129 E CA -1.922 54.466 56.400 -0.020 0.000 0.886 129 E CB 0.829 30.517 29.700 -0.021 0.000 1.036 129 E HN 0.191 nan 8.360 nan 0.000 0.413 130 P HA 0.235 nan 4.420 nan 0.000 0.278 130 P C -1.444 175.848 177.300 -0.013 0.000 1.238 130 P CA -0.452 62.638 63.100 -0.017 0.000 0.794 130 P CB 1.063 32.751 31.700 -0.020 0.000 0.955 131 K N 3.353 123.746 120.400 -0.011 0.000 2.345 131 K HA 0.530 4.850 4.320 0.000 0.000 0.255 131 K C -2.434 174.162 176.600 -0.006 0.000 0.934 131 K CA -2.173 54.109 56.287 -0.008 0.000 0.801 131 K CB 0.743 33.239 32.500 -0.007 0.000 1.137 131 K HN 0.255 nan 8.250 nan 0.000 0.424 132 P HA 0.010 nan 4.420 nan 0.000 0.270 132 P C 0.631 177.932 177.300 0.001 0.000 1.221 132 P CA 0.878 63.979 63.100 0.001 0.000 0.788 132 P CB 0.565 32.268 31.700 0.005 0.000 0.904 133 G N -0.423 108.379 108.800 0.004 0.000 2.336 133 G HA2 -0.257 3.703 3.960 0.000 0.000 0.233 133 G HA3 -0.257 3.703 3.960 0.000 0.000 0.233 133 G C 0.416 175.318 174.900 0.003 0.000 1.053 133 G CA 0.237 45.339 45.100 0.003 0.000 0.625 133 G HN 0.638 nan 8.290 nan 0.000 0.511 134 S N 1.015 116.716 115.700 0.001 0.000 2.559 134 S HA 0.338 4.808 4.470 0.000 0.000 0.282 134 S C 0.385 174.994 174.600 0.016 0.000 1.336 134 S CA 0.706 58.908 58.200 0.004 0.000 1.037 134 S CB 1.341 64.539 63.200 -0.002 0.000 0.853 134 S HN 0.684 nan 8.310 nan 0.000 0.523 135 K N 1.043 121.462 120.400 0.031 0.000 2.211 135 K HA 0.457 4.777 4.320 0.000 0.000 0.275 135 K C -1.233 175.437 176.600 0.117 0.000 1.024 135 K CA -0.554 55.778 56.287 0.076 0.000 0.887 135 K CB 0.351 32.881 32.500 0.051 0.000 1.084 135 K HN 0.693 nan 8.250 nan 0.000 0.463 136 c N 3.871 122.548 118.600 0.128 0.000 2.667 136 c HA 0.609 5.179 4.570 0.000 0.000 0.323 136 c C -0.768 173.363 174.090 0.067 0.000 1.214 136 c CA -1.096 55.271 56.329 0.063 0.000 1.721 136 c CB 0.935 43.402 42.510 -0.072 0.000 2.275 136 c HN 0.888 nan 8.230 nan 0.000 0.491 137 L N 1.940 123.135 121.223 -0.046 0.000 2.354 137 L HA 0.925 5.265 4.340 0.000 0.000 0.269 137 L C -0.285 176.489 176.870 -0.160 0.000 1.005 137 L CA 0.091 54.797 54.840 -0.222 0.000 0.819 137 L CB 1.497 43.373 42.059 -0.306 0.000 1.311 137 L HN 0.934 nan 8.230 nan 0.000 0.423 138 A N 2.322 125.027 122.820 -0.190 0.000 2.539 138 A HA 0.921 5.241 4.320 0.000 0.000 0.296 138 A C -1.176 176.301 177.584 -0.178 0.000 1.073 138 A CA -0.049 51.925 52.037 -0.105 0.000 0.700 138 A CB 1.832 20.821 19.000 -0.019 0.000 1.296 138 A HN 0.815 nan 8.150 nan 0.000 0.405 139 S N -0.407 115.205 115.700 -0.147 0.000 2.638 139 S HA 0.999 5.470 4.470 0.000 0.000 0.274 139 S C -0.173 174.279 174.600 -0.245 0.000 1.157 139 S CA -0.279 57.763 58.200 -0.263 0.000 0.826 139 S CB 1.398 64.402 63.200 -0.326 0.000 1.139 139 S HN 2.647 nan 8.310 nan 0.000 0.474 140 G N -0.531 108.020 108.800 -0.414 0.000 2.337 140 G HA2 0.331 4.292 3.960 0.000 0.000 0.298 140 G HA3 0.331 4.292 3.960 0.000 0.000 0.298 140 G C -1.676 172.967 174.900 -0.428 0.000 1.335 140 G CA -0.848 44.031 45.100 -0.368 0.000 0.875 140 G HN 0.679 nan 8.290 nan 0.000 0.579 141 W N 1.515 122.729 121.300 -0.144 0.000 2.817 141 W HA 0.445 5.106 4.660 0.000 0.000 0.433 141 W C 1.017 177.504 176.519 -0.054 0.000 0.838 141 W CA -0.279 56.955 57.345 -0.184 0.000 2.356 141 W CB 0.844 30.046 29.460 -0.431 0.000 1.216 141 W HN 0.828 nan 8.180 nan 0.000 0.793 142 G N 0.779 109.667 108.800 0.147 0.000 2.651 142 G HA2 0.075 4.035 3.960 0.000 0.000 0.260 142 G HA3 0.075 4.035 3.960 0.000 0.000 0.260 142 G C 0.160 175.121 174.900 0.100 0.000 1.216 142 G CA -0.286 44.880 45.100 0.109 0.000 0.913 142 G HN -0.002 nan 8.290 nan 0.000 0.535 143 S N -1.186 114.569 115.700 0.092 0.000 2.558 143 S HA -0.030 4.440 4.470 0.000 0.000 0.291 143 S C 1.578 176.273 174.600 0.159 0.000 1.306 143 S CA 0.073 58.386 58.200 0.187 0.000 1.056 143 S CB -0.101 63.314 63.200 0.358 0.000 0.836 143 S HN 0.581 nan 8.310 nan 0.000 0.504 144 I N 1.839 122.501 120.570 0.154 0.000 3.883 144 I HA 0.254 4.424 4.170 0.000 0.000 0.326 144 I C 0.497 176.686 176.117 0.120 0.000 1.283 144 I CA -0.451 60.915 61.300 0.110 0.000 1.161 144 I CB -0.428 37.625 38.000 0.088 0.000 1.012 144 I HN 0.524 nan 8.210 nan 0.000 0.421 145 T N -1.550 113.103 114.554 0.164 0.000 2.856 145 T HA 0.449 4.799 4.350 0.000 0.000 0.283 145 T C -1.785 173.029 174.700 0.189 0.000 1.008 145 T CA -1.916 60.264 62.100 0.134 0.000 0.997 145 T CB 1.905 70.828 68.868 0.091 0.000 0.992 145 T HN -0.127 nan 8.240 nan 0.000 0.454 146 P HA -0.002 nan 4.420 nan 0.000 0.225 146 P C 0.601 177.966 177.300 0.109 0.000 1.148 146 P CA 0.874 64.062 63.100 0.146 0.000 0.779 146 P CB -0.074 31.669 31.700 0.073 0.000 0.780 150 Q N 1.802 121.813 119.800 0.352 0.000 2.780 150 Q HA 0.200 4.540 4.340 0.000 0.000 0.217 150 Q C -1.680 174.449 176.000 0.215 0.000 0.822 150 Q CA -0.582 55.356 55.803 0.225 0.000 1.165 150 Q CB 1.030 29.861 28.738 0.155 0.000 1.634 150 Q HN 0.373 nan 8.270 nan 0.000 0.553 151 K N 4.185 124.716 120.400 0.219 0.000 2.218 151 K HA 0.509 4.829 4.320 0.000 0.000 0.276 151 K C -2.223 174.528 176.600 0.253 0.000 1.022 151 K CA -1.473 54.947 56.287 0.221 0.000 0.946 151 K CB 0.942 33.569 32.500 0.211 0.000 1.000 151 K HN 0.423 nan 8.250 nan 0.000 0.468 152 P HA 0.111 nan 4.420 nan 0.000 0.283 152 P C -0.323 177.184 177.300 0.344 0.000 1.271 152 P CA -0.346 62.903 63.100 0.249 0.000 0.841 152 P CB 1.260 33.054 31.700 0.156 0.000 1.122 153 D N -0.227 120.383 120.400 0.351 0.000 2.110 153 D HA -0.064 4.576 4.640 0.000 0.000 0.202 153 D C -0.096 176.376 176.300 0.287 0.000 0.975 153 D CA 1.208 55.437 54.000 0.381 0.000 0.839 153 D CB -0.150 40.872 40.800 0.370 0.000 0.996 153 D HN 0.332 nan 8.370 nan 0.000 0.464 154 D N 0.769 121.298 120.400 0.215 0.000 2.302 154 D HA 0.088 4.728 4.640 0.000 0.000 0.248 154 D C 0.212 176.512 176.300 0.000 0.000 1.094 154 D CA -0.587 53.500 54.000 0.146 0.000 0.897 154 D CB 1.608 42.444 40.800 0.060 0.000 1.200 154 D HN 0.074 nan 8.370 nan 0.000 0.429 155 L N 2.452 123.555 121.223 -0.200 0.000 2.499 155 L HA -0.036 4.304 4.340 0.000 0.000 0.273 155 L C -0.109 176.430 176.870 -0.553 0.000 1.195 155 L CA 0.477 54.791 54.840 -0.877 0.000 0.882 155 L CB 0.321 41.858 42.059 -0.869 0.000 1.133 155 L HN 0.194 nan 8.230 nan 0.000 0.483 156 Q N 4.162 123.609 119.800 -0.589 0.000 2.235 156 Q HA 0.442 4.782 4.340 0.000 0.000 0.256 156 Q C -0.952 174.717 176.000 -0.552 0.000 0.951 156 Q CA -0.330 55.201 55.803 -0.453 0.000 0.890 156 Q CB 1.871 30.420 28.738 -0.314 0.000 1.279 156 Q HN 0.760 nan 8.270 nan 0.000 0.444 157 c N 0.836 118.972 118.600 -0.774 0.000 2.802 157 c HA 0.858 5.428 4.570 0.000 0.000 0.307 157 c C -0.353 173.063 174.090 -1.124 0.000 1.222 157 c CA -0.602 55.150 56.329 -0.962 0.000 1.580 157 c CB 2.141 43.952 42.510 -1.165 0.000 2.119 157 c HN 0.650 nan 8.230 nan 0.000 0.479 158 V N 2.019 121.518 119.914 -0.692 0.000 3.120 158 V HA 0.641 4.761 4.120 0.000 0.000 0.303 158 V C -1.955 173.970 176.094 -0.281 0.000 1.238 158 V CA -0.408 61.699 62.300 -0.322 0.000 1.008 158 V CB 2.205 33.942 31.823 -0.144 0.000 1.064 158 V HN 0.731 nan 8.190 nan 0.000 0.434 159 F N 5.917 125.951 119.950 0.139 0.000 2.444 159 F HA 0.785 5.312 4.527 0.000 0.000 0.342 159 F C 0.343 176.179 175.800 0.060 0.000 1.121 159 F CA -0.478 57.584 58.000 0.103 0.000 0.997 159 F CB 1.648 40.727 39.000 0.132 0.000 1.130 159 F HN 0.501 nan 8.300 nan 0.000 0.454 160 I N -1.213 119.484 120.570 0.211 0.000 3.074 160 I HA 0.725 4.896 4.170 0.000 0.000 0.310 160 I C -0.962 175.206 176.117 0.085 0.000 1.153 160 I CA -0.889 60.481 61.300 0.118 0.000 0.993 160 I CB 2.424 40.462 38.000 0.062 0.000 1.237 160 I HN 0.276 nan 8.210 nan 0.000 0.443 161 T N 3.738 118.326 114.554 0.057 0.000 2.829 161 T HA 0.461 4.811 4.350 0.000 0.000 0.282 161 T C -0.431 174.278 174.700 0.014 0.000 0.990 161 T CA -0.388 61.734 62.100 0.036 0.000 1.028 161 T CB 1.542 70.431 68.868 0.035 0.000 0.951 161 T HN 0.477 nan 8.240 nan 0.000 0.460 162 L N 4.674 125.896 121.223 -0.002 0.000 2.361 162 L HA 0.410 4.750 4.340 0.000 0.000 0.278 162 L C -0.849 176.026 176.870 0.008 0.000 1.113 162 L CA 0.098 54.930 54.840 -0.013 0.000 0.849 162 L CB -0.528 41.517 42.059 -0.025 0.000 1.155 162 L HN 0.545 nan 8.230 nan 0.000 0.452 163 L N 6.857 128.093 121.223 0.022 0.000 2.334 163 L HA 0.653 4.993 4.340 0.000 0.000 0.270 163 L C -2.030 174.858 176.870 0.031 0.000 1.018 163 L CA -2.065 52.793 54.840 0.030 0.000 0.811 163 L CB 1.486 43.570 42.059 0.042 0.000 1.271 163 L HN 0.507 nan 8.230 nan 0.000 0.443 164 P HA 0.100 nan 4.420 nan 0.000 0.272 164 P C -0.415 176.908 177.300 0.039 0.000 1.223 164 P CA -0.303 62.813 63.100 0.027 0.000 0.784 164 P CB 0.763 32.476 31.700 0.022 0.000 0.923 165 N N 1.187 119.910 118.700 0.038 0.000 2.192 165 N HA -0.196 4.544 4.740 0.000 0.000 0.188 165 N C 1.546 177.092 175.510 0.060 0.000 1.013 165 N CA 1.140 54.220 53.050 0.050 0.000 0.863 165 N CB -0.553 37.958 38.487 0.041 0.000 0.990 165 N HN 0.617 nan 8.380 nan 0.000 0.430 166 E N 0.326 120.554 120.200 0.047 0.000 2.267 166 E HA -0.154 4.196 4.350 0.000 0.000 0.197 166 E C 0.978 177.609 176.600 0.052 0.000 0.998 166 E CA 0.819 57.247 56.400 0.047 0.000 0.830 166 E CB 0.021 29.741 29.700 0.033 0.000 0.751 166 E HN 0.370 nan 8.360 nan 0.000 0.491 167 N N -0.469 118.262 118.700 0.052 0.000 2.120 167 N HA -0.135 4.605 4.740 0.000 0.000 0.188 167 N C 1.600 177.150 175.510 0.066 0.000 1.024 167 N CA 1.422 54.502 53.050 0.049 0.000 0.852 167 N CB -0.215 38.300 38.487 0.047 0.000 1.003 167 N HN 0.185 nan 8.380 nan 0.000 0.424 168 c N -0.131 118.539 118.600 0.118 0.000 2.486 168 c HA 0.198 4.768 4.570 0.000 0.000 0.279 168 c C 2.806 177.056 174.090 0.267 0.000 1.302 168 c CA 0.400 56.870 56.329 0.235 0.000 1.720 168 c CB -1.187 41.500 42.510 0.295 0.000 2.030 168 c HN 0.508 nan 8.230 nan 0.000 0.490 169 A N 0.832 123.761 122.820 0.181 0.000 1.940 169 A HA -0.245 4.075 4.320 0.000 0.000 0.219 169 A C 2.103 179.755 177.584 0.112 0.000 1.176 169 A CA 1.811 53.942 52.037 0.157 0.000 0.631 169 A CB -0.513 18.547 19.000 0.100 0.000 0.814 169 A HN 0.705 nan 8.150 nan 0.000 0.446 170 K N -0.577 119.864 120.400 0.067 0.000 2.044 170 K HA -0.160 4.160 4.320 0.000 0.000 0.210 170 K C 1.749 178.354 176.600 0.008 0.000 1.049 170 K CA 1.995 58.301 56.287 0.031 0.000 0.927 170 K CB -0.376 32.133 32.500 0.014 0.000 0.713 170 K HN 0.577 nan 8.250 nan 0.000 0.443 171 V N -2.661 117.231 119.914 -0.037 0.000 3.590 171 V HA 0.079 4.199 4.120 0.000 0.000 0.265 171 V C 0.373 176.370 176.094 -0.161 0.000 1.239 171 V CA -0.056 62.166 62.300 -0.130 0.000 1.117 171 V CB -0.603 31.079 31.823 -0.234 0.000 0.818 171 V HN 0.009 nan 8.190 nan 0.000 0.451 172 Y N 0.807 121.141 120.300 0.058 0.000 2.313 172 Y HA 0.554 5.104 4.550 0.000 0.000 0.332 172 Y C 1.167 177.115 175.900 0.080 0.000 1.071 172 Y CA -0.888 57.263 58.100 0.084 0.000 1.169 172 Y CB 1.475 40.001 38.460 0.110 0.000 1.192 172 Y HN -0.044 nan 8.280 nan 0.000 0.487 173 L N 1.374 122.755 121.223 0.264 0.000 2.313 173 L HA -0.069 4.271 4.340 0.000 0.000 0.214 173 L C 0.432 177.399 176.870 0.162 0.000 1.119 173 L CA 0.558 55.496 54.840 0.164 0.000 0.809 173 L CB -0.240 41.895 42.059 0.126 0.000 0.933 173 L HN 0.621 nan 8.230 nan 0.000 0.449 174 Q N 0.134 120.068 119.800 0.223 0.000 2.317 174 Q HA 0.231 4.571 4.340 0.000 0.000 0.229 174 Q C -0.275 175.818 176.000 0.154 0.000 0.984 174 Q CA -0.165 55.743 55.803 0.175 0.000 0.911 174 Q CB 0.605 29.490 28.738 0.245 0.000 1.217 174 Q HN -0.006 nan 8.270 nan 0.000 0.501 175 K N 0.368 120.829 120.400 0.102 0.000 2.350 175 K HA 0.250 4.571 4.320 0.000 0.000 0.279 175 K C -0.958 175.700 176.600 0.097 0.000 1.027 175 K CA -0.178 56.158 56.287 0.081 0.000 0.969 175 K CB 0.592 33.115 32.500 0.037 0.000 0.954 175 K HN 0.254 nan 8.250 nan 0.000 0.474 176 V N 3.582 123.545 119.914 0.082 0.000 2.357 176 V HA 0.179 4.300 4.120 0.000 0.000 0.284 176 V C 0.429 176.554 176.094 0.051 0.000 1.018 176 V CA -0.645 61.693 62.300 0.064 0.000 0.841 176 V CB 1.216 33.084 31.823 0.075 0.000 0.991 176 V HN 0.980 nan 8.190 nan 0.000 0.437 177 T N -0.151 114.431 114.554 0.047 0.000 2.870 177 T HA 0.345 4.695 4.350 0.000 0.000 0.277 177 T C 0.670 175.382 174.700 0.019 0.000 1.000 177 T CA -0.634 61.486 62.100 0.033 0.000 0.982 177 T CB 1.495 70.384 68.868 0.035 0.000 1.249 177 T HN 0.490 nan 8.240 nan 0.000 0.589 178 D N 0.460 120.860 120.400 -0.001 0.000 2.219 178 D HA -0.084 4.556 4.640 0.000 0.000 0.205 178 D C 2.013 178.286 176.300 -0.044 0.000 0.970 178 D CA 1.283 55.269 54.000 -0.023 0.000 0.851 178 D CB -0.255 40.521 40.800 -0.040 0.000 0.943 178 D HN 0.510 nan 8.370 nan 0.000 0.488 179 V N -1.976 117.914 119.914 -0.039 0.000 3.630 179 V HA 0.178 4.298 4.120 0.000 0.000 0.273 179 V C 0.734 176.861 176.094 0.055 0.000 1.248 179 V CA 0.007 62.271 62.300 -0.060 0.000 1.170 179 V CB -0.837 30.963 31.823 -0.037 0.000 0.899 179 V HN -0.053 nan 8.190 nan 0.000 0.457 180 M N 0.469 120.096 119.600 0.045 0.000 2.724 180 M HA 0.669 5.149 4.480 0.000 0.000 0.310 180 M C -0.971 175.358 176.300 0.050 0.000 1.217 180 M CA -0.531 54.805 55.300 0.060 0.000 0.894 180 M CB 2.769 35.392 32.600 0.038 0.000 1.719 180 M HN 0.065 nan 8.290 nan 0.000 0.479 181 L N 0.385 121.653 121.223 0.075 0.000 2.388 181 L HA 0.589 4.929 4.340 0.000 0.000 0.264 181 L C -1.373 175.567 176.870 0.115 0.000 0.998 181 L CA -0.862 54.028 54.840 0.084 0.000 0.817 181 L CB 2.325 44.439 42.059 0.091 0.000 1.338 181 L HN 0.720 nan 8.230 nan 0.000 0.414 182 c N 2.703 121.361 118.600 0.097 0.000 2.298 182 c HA 0.917 5.487 4.570 0.000 0.000 0.323 182 c C 0.032 174.192 174.090 0.117 0.000 1.284 182 c CA -0.183 56.217 56.329 0.119 0.000 1.577 182 c CB -0.011 42.554 42.510 0.093 0.000 2.249 182 c HN 0.877 nan 8.230 nan 0.000 0.497 183 A N 4.413 127.342 122.820 0.183 0.000 2.572 183 A HA 1.009 5.329 4.320 0.000 0.000 0.295 183 A C 0.026 177.708 177.584 0.163 0.000 1.072 183 A CA 0.337 52.435 52.037 0.102 0.000 0.691 183 A CB 1.267 20.209 19.000 -0.096 0.000 1.291 183 A HN 2.198 nan 8.150 nan 0.000 0.404 184 G N -0.409 108.449 108.800 0.097 0.000 2.451 184 G HA2 0.487 4.447 3.960 0.000 0.000 0.083 184 G HA3 0.487 4.447 3.960 0.000 0.000 0.083 184 G C 1.251 176.198 174.900 0.078 0.000 1.107 184 G CA 1.240 46.404 45.100 0.107 0.000 1.117 184 G HN 2.423 nan 8.290 nan 0.000 0.454 185 G N 0.052 108.870 108.800 0.029 0.000 2.445 185 G HA2 0.305 4.265 3.960 0.000 0.000 0.257 185 G HA3 0.305 4.265 3.960 0.000 0.000 0.257 185 G C 2.168 177.086 174.900 0.030 0.000 0.998 185 G CA 1.767 46.883 45.100 0.027 0.000 0.656 185 G HN 2.932 nan 8.290 nan 0.000 0.580 186 G N -2.585 106.238 108.800 0.037 0.000 2.757 186 G HA2 0.443 4.403 3.960 0.000 0.000 0.638 186 G HA3 0.443 4.403 3.960 0.000 0.000 0.638 186 G C 1.305 176.234 174.900 0.049 0.000 1.344 186 G CA 0.868 45.993 45.100 0.041 0.000 0.855 186 G HN 2.469 nan 8.290 nan 0.000 0.537 187 G N -1.428 107.403 108.800 0.052 0.000 2.268 187 G HA2 -0.190 3.770 3.960 0.000 0.000 0.240 187 G HA3 -0.190 3.770 3.960 0.000 0.000 0.240 187 G C 0.323 175.263 174.900 0.067 0.000 1.010 187 G CA 1.599 46.733 45.100 0.057 0.000 0.618 187 G HN 1.359 nan 8.290 nan 0.000 0.516 188 K N 0.548 120.992 120.400 0.073 0.000 2.397 188 K HA 0.645 4.965 4.320 0.000 0.000 0.253 188 K C -1.209 175.441 176.600 0.082 0.000 0.932 188 K CA -0.651 55.684 56.287 0.080 0.000 0.795 188 K CB 2.386 34.943 32.500 0.095 0.000 1.159 188 K HN 0.204 nan 8.250 nan 0.000 0.424 189 D N 0.227 120.675 120.400 0.079 0.000 2.913 189 D HA 0.074 4.715 4.640 0.000 0.000 0.293 189 D C -1.399 174.950 176.300 0.080 0.000 1.238 189 D CA -0.292 53.765 54.000 0.095 0.000 0.738 189 D CB 1.206 42.062 40.800 0.095 0.000 1.254 189 D HN 0.461 nan 8.370 nan 0.000 0.429 190 T N -1.243 113.367 114.554 0.093 0.000 2.928 190 T HA 0.682 5.032 4.350 0.000 0.000 0.284 190 T C 0.231 174.957 174.700 0.042 0.000 1.008 190 T CA -0.559 61.576 62.100 0.059 0.000 1.057 190 T CB 1.319 70.227 68.868 0.067 0.000 1.018 190 T HN 0.520 nan 8.240 nan 0.000 0.493 191 c N 0.541 119.156 118.600 0.026 0.000 3.157 191 c HA 0.650 5.221 4.570 0.000 0.000 0.368 191 c C 0.461 174.499 174.090 -0.087 0.000 1.623 191 c CA -1.086 55.253 56.329 0.017 0.000 1.530 191 c CB 1.640 44.206 42.510 0.092 0.000 2.152 191 c HN 1.145 nan 8.230 nan 0.000 0.456 192 R N 1.262 121.600 120.500 -0.270 0.000 2.537 192 R HA 0.096 4.436 4.340 0.000 0.000 0.281 192 R C -0.169 175.969 176.300 -0.270 0.000 0.988 192 R CA 1.503 57.320 56.100 -0.471 0.000 1.077 192 R CB -0.099 29.452 30.300 -1.248 0.000 0.932 192 R HN 0.808 nan 8.270 nan 0.000 0.409 193 D N 2.042 122.337 120.400 -0.176 0.000 3.070 193 D HA -0.161 4.479 4.640 0.000 0.000 0.210 193 D C -0.299 176.037 176.300 0.060 0.000 1.103 193 D CA 1.303 55.257 54.000 -0.076 0.000 0.980 193 D CB -0.761 39.997 40.800 -0.071 0.000 1.100 193 D HN 0.663 nan 8.370 nan 0.000 0.423 194 D N -0.366 120.053 120.400 0.032 0.000 2.367 194 D HA 0.055 4.695 4.640 0.000 0.000 0.207 194 D C 0.217 176.546 176.300 0.048 0.000 1.034 194 D CA 0.311 54.349 54.000 0.065 0.000 0.861 194 D CB 0.243 41.060 40.800 0.028 0.000 0.943 194 D HN 0.126 nan 8.370 nan 0.000 0.515 195 S N -0.420 115.290 115.700 0.017 0.000 2.553 195 S HA 0.242 4.712 4.470 0.000 0.000 0.293 195 S C 1.652 176.229 174.600 -0.039 0.000 1.296 195 S CA 0.769 58.963 58.200 -0.009 0.000 1.046 195 S CB 0.768 63.956 63.200 -0.020 0.000 0.810 195 S HN 0.454 nan 8.310 nan 0.000 0.505 196 G N 1.591 110.358 108.800 -0.055 0.000 2.328 196 G HA2 -0.235 3.725 3.960 0.000 0.000 0.256 196 G HA3 -0.235 3.725 3.960 0.000 0.000 0.256 196 G C 0.533 175.462 174.900 0.048 0.000 1.014 196 G CA 0.257 45.337 45.100 -0.033 0.000 0.620 196 G HN 1.223 nan 8.290 nan 0.000 0.530 197 G N 1.199 110.046 108.800 0.078 0.000 2.716 197 G HA2 0.493 4.453 3.960 0.000 0.000 0.251 197 G HA3 0.493 4.453 3.960 0.000 0.000 0.251 197 G C -1.658 173.315 174.900 0.122 0.000 1.224 197 G CA 0.169 45.334 45.100 0.108 0.000 0.891 197 G HN 0.487 nan 8.290 nan 0.000 0.561 198 P HA 0.366 nan 4.420 nan 0.000 0.282 198 P C -1.174 176.177 177.300 0.084 0.000 1.259 198 P CA -0.671 62.502 63.100 0.122 0.000 0.826 198 P CB 2.029 33.831 31.700 0.170 0.000 1.064 199 L N 3.024 124.267 121.223 0.033 0.000 2.342 199 L HA 0.442 4.782 4.340 0.000 0.000 0.276 199 L C -1.035 175.794 176.870 -0.069 0.000 0.997 199 L CA -0.578 54.219 54.840 -0.072 0.000 0.838 199 L CB 0.604 42.543 42.059 -0.200 0.000 1.224 199 L HN 0.126 nan 8.230 nan 0.000 0.416 200 I N 5.166 125.702 120.570 -0.057 0.000 2.306 200 I HA 0.288 4.458 4.170 0.000 0.000 0.288 200 I C -0.568 175.536 176.117 -0.022 0.000 1.036 200 I CA 0.163 61.437 61.300 -0.043 0.000 1.221 200 I CB 0.842 38.840 38.000 -0.003 0.000 1.385 200 I HN 0.530 nan 8.210 nan 0.000 0.472 201 c N 5.304 123.885 118.600 -0.032 0.000 2.251 201 c HA 0.560 5.130 4.570 0.000 0.000 0.323 201 c C 0.054 174.146 174.090 0.004 0.000 1.241 201 c CA -0.496 55.828 56.329 -0.009 0.000 1.601 201 c CB -1.068 41.423 42.510 -0.032 0.000 2.251 201 c HN 0.869 nan 8.230 nan 0.000 0.488 208 I N 1.227 121.759 120.570 -0.063 0.000 2.509 208 I HA 0.452 4.622 4.170 0.000 0.000 0.293 208 I C -0.510 175.546 176.117 -0.101 0.000 1.020 208 I CA -1.274 59.971 61.300 -0.091 0.000 1.088 208 I CB 2.494 40.459 38.000 -0.058 0.000 1.267 208 I HN -0.025 nan 8.210 nan 0.000 0.430 209 L N 6.183 127.327 121.223 -0.132 0.000 2.407 209 L HA 0.194 4.534 4.340 0.000 0.000 0.282 209 L C 0.737 177.573 176.870 -0.057 0.000 1.110 209 L CA 0.760 55.532 54.840 -0.112 0.000 0.863 209 L CB 0.166 42.140 42.059 -0.143 0.000 1.207 209 L HN 0.592 nan 8.230 nan 0.000 0.454 210 Q N 4.028 123.802 119.800 -0.043 0.000 2.350 210 Q HA 0.449 4.789 4.340 0.000 0.000 0.225 210 Q C 0.547 176.556 176.000 0.015 0.000 0.878 210 Q CA 0.647 56.438 55.803 -0.022 0.000 0.935 210 Q CB 1.337 30.051 28.738 -0.039 0.000 1.099 210 Q HN 0.877 nan 8.270 nan 0.000 0.527 211 G N 0.149 108.966 108.800 0.028 0.000 2.430 211 G HA2 0.384 4.344 3.960 0.000 0.000 0.300 211 G HA3 0.384 4.344 3.960 0.000 0.000 0.300 211 G C -1.322 173.658 174.900 0.133 0.000 1.330 211 G CA -0.288 44.870 45.100 0.097 0.000 0.813 211 G HN -0.002 nan 8.290 nan 0.000 0.487 212 T N -2.127 112.540 114.554 0.189 0.000 2.907 212 T HA 0.625 4.975 4.350 0.000 0.000 0.292 212 T C -0.127 174.712 174.700 0.232 0.000 1.043 212 T CA -0.568 61.643 62.100 0.184 0.000 1.003 212 T CB 1.664 70.586 68.868 0.090 0.000 1.084 212 T HN 0.552 nan 8.240 nan 0.000 0.483 213 T N 2.625 117.283 114.554 0.174 0.000 2.793 213 T HA 0.177 4.527 4.350 0.000 0.000 0.289 213 T C 1.093 175.732 174.700 -0.102 0.000 0.956 213 T CA -0.030 62.025 62.100 -0.075 0.000 1.177 213 T CB 0.704 69.571 68.868 -0.002 0.000 0.897 213 T HN 0.762 nan 8.240 nan 0.000 0.533 214 S N 3.041 118.610 115.700 -0.219 0.000 2.432 214 S HA 0.331 4.801 4.470 0.000 0.000 0.203 214 S C -0.211 174.429 174.600 0.067 0.000 0.987 214 S CA 0.027 58.228 58.200 0.001 0.000 0.908 214 S CB 0.104 63.291 63.200 -0.020 0.000 0.883 214 S HN 0.793 nan 8.310 nan 0.000 0.577 215 Y N -1.996 118.126 120.300 -0.296 0.000 2.689 215 Y HA 0.759 5.309 4.550 0.000 0.000 0.333 215 Y C -0.304 175.441 175.900 -0.259 0.000 1.208 215 Y CA -0.716 57.200 58.100 -0.306 0.000 1.055 215 Y CB 0.633 38.834 38.460 -0.432 0.000 1.304 215 Y HN 0.361 nan 8.280 nan 0.000 0.455 216 G N -0.114 108.679 108.800 -0.012 0.000 2.731 216 G HA2 0.681 4.641 3.960 0.000 0.000 0.309 216 G HA3 0.681 4.641 3.960 0.000 0.000 0.309 216 G C -3.287 171.759 174.900 0.242 0.000 1.273 216 G CA -1.476 43.654 45.100 0.051 0.000 0.798 216 G HN 0.601 nan 8.290 nan 0.000 0.509 217 P HA 0.575 nan 4.420 nan 0.000 0.278 217 P C -1.044 176.353 177.300 0.162 0.000 1.266 217 P CA -0.451 62.765 63.100 0.195 0.000 0.807 217 P CB 2.006 33.762 31.700 0.094 0.000 1.094 218 V N 1.621 121.626 119.914 0.151 0.000 2.482 218 V HA 0.270 4.390 4.120 0.000 0.000 0.295 218 V C -2.158 174.003 176.094 0.111 0.000 1.026 218 V CA -1.447 60.958 62.300 0.175 0.000 0.856 218 V CB 0.989 32.939 31.823 0.211 0.000 1.001 218 V HN 0.578 nan 8.190 nan 0.000 0.424 219 P HA 0.214 nan 4.420 nan 0.000 0.269 219 P C -0.329 177.049 177.300 0.130 0.000 1.215 219 P CA -0.339 62.826 63.100 0.110 0.000 0.780 219 P CB 0.307 32.039 31.700 0.054 0.000 0.898 220 c N 1.075 119.777 118.600 0.170 0.000 2.601 220 c HA 0.486 5.056 4.570 0.000 0.000 0.409 220 c C 1.620 175.773 174.090 0.105 0.000 1.293 220 c CA 0.984 57.399 56.329 0.144 0.000 2.101 220 c CB -0.434 42.177 42.510 0.168 0.000 2.639 220 c HN 1.009 nan 8.230 nan 0.000 0.592 221 G N 2.469 111.322 108.800 0.089 0.000 2.160 221 G HA2 -0.240 3.720 3.960 0.000 0.000 0.244 221 G HA3 -0.240 3.720 3.960 0.000 0.000 0.244 221 G C 0.402 175.336 174.900 0.056 0.000 1.022 221 G CA 0.676 45.820 45.100 0.073 0.000 0.741 221 G HN 0.821 nan 8.290 nan 0.000 0.508 222 K N -0.287 120.142 120.400 0.050 0.000 2.867 222 K HA 0.389 4.709 4.320 0.000 0.000 0.318 222 K C 2.250 178.860 176.600 0.017 0.000 1.081 222 K CA 0.731 57.035 56.287 0.028 0.000 1.275 222 K CB -0.842 31.669 32.500 0.017 0.000 1.472 222 K HN 1.077 nan 8.250 nan 0.000 0.514 223 G N -0.323 108.477 108.800 -0.001 0.000 2.357 223 G HA2 -0.247 3.713 3.960 0.000 0.000 0.312 223 G HA3 -0.247 3.713 3.960 0.000 0.000 0.312 223 G C -0.209 174.667 174.900 -0.040 0.000 0.999 223 G CA 1.268 46.359 45.100 -0.014 0.000 0.715 223 G HN 0.224 nan 8.290 nan 0.000 0.526 224 V N 2.127 122.016 119.914 -0.041 0.000 2.380 224 V HA 0.315 4.435 4.120 0.000 0.000 0.272 224 V C -1.372 174.714 176.094 -0.013 0.000 1.011 224 V CA -1.284 60.957 62.300 -0.097 0.000 0.826 224 V CB 1.873 33.608 31.823 -0.147 0.000 1.040 224 V HN 0.139 nan 8.190 nan 0.000 0.441 225 P HA 0.516 nan 4.420 nan 0.000 0.302 225 P C -0.418 176.994 177.300 0.187 0.000 1.301 225 P CA -0.187 62.981 63.100 0.113 0.000 0.745 225 P CB 1.352 33.122 31.700 0.117 0.000 1.331 226 A N -0.678 122.251 122.820 0.182 0.000 2.386 226 A HA 0.660 4.981 4.320 0.000 0.000 0.308 226 A C -0.342 177.205 177.584 -0.062 0.000 1.128 226 A CA -0.751 51.320 52.037 0.057 0.000 0.789 226 A CB 0.764 19.745 19.000 -0.032 0.000 1.325 226 A HN 0.322 nan 8.150 nan 0.000 0.437 227 I N 0.487 120.780 120.570 -0.462 0.000 2.428 227 I HA 0.438 4.608 4.170 0.000 0.000 0.296 227 I C -0.958 174.822 176.117 -0.562 0.000 0.985 227 I CA 0.007 61.013 61.300 -0.490 0.000 1.260 227 I CB 0.625 38.063 38.000 -0.937 0.000 1.389 227 I HN 0.601 nan 8.210 nan 0.000 0.484 228 Y N 1.437 121.663 120.300 -0.123 0.000 2.562 228 Y HA 0.289 4.839 4.550 0.000 0.000 0.345 228 Y C 0.588 176.489 175.900 0.001 0.000 1.045 228 Y CA -1.028 57.045 58.100 -0.045 0.000 1.028 228 Y CB 1.762 40.209 38.460 -0.022 0.000 1.297 228 Y HN 0.575 nan 8.280 nan 0.000 0.463 229 T N -1.138 113.527 114.554 0.185 0.000 2.884 229 T HA 0.117 4.467 4.350 0.000 0.000 0.298 229 T C 0.092 174.912 174.700 0.200 0.000 0.998 229 T CA -0.642 61.578 62.100 0.199 0.000 1.124 229 T CB 0.491 69.474 68.868 0.190 0.000 0.931 229 T HN 0.546 nan 8.240 nan 0.000 0.531 230 N N 3.331 122.132 118.700 0.169 0.000 3.050 230 N HA 0.123 4.863 4.740 0.000 0.000 0.289 230 N C 1.351 176.898 175.510 0.062 0.000 1.209 230 N CA -0.431 52.659 53.050 0.067 0.000 1.154 230 N CB -0.896 37.580 38.487 -0.020 0.000 1.444 230 N HN 0.712 nan 8.380 nan 0.000 0.529 231 L N 0.952 122.266 121.223 0.151 0.000 2.123 231 L HA -0.296 4.044 4.340 0.000 0.000 0.217 231 L C 1.926 178.853 176.870 0.094 0.000 1.081 231 L CA 1.060 56.019 54.840 0.198 0.000 0.772 231 L CB -0.346 41.798 42.059 0.141 0.000 0.890 231 L HN 0.461 nan 8.230 nan 0.000 0.437 232 I N 0.152 120.727 120.570 0.008 0.000 2.236 232 I HA -0.322 3.848 4.170 0.000 0.000 0.249 232 I C 2.320 178.385 176.117 -0.088 0.000 1.102 232 I CA 1.706 62.990 61.300 -0.026 0.000 1.365 232 I CB -0.270 37.707 38.000 -0.039 0.000 1.051 232 I HN 0.138 nan 8.210 nan 0.000 0.420 233 K N -0.414 119.841 120.400 -0.241 0.000 2.504 233 K HA -0.018 4.302 4.320 0.000 0.000 0.195 233 K C 0.982 177.266 176.600 -0.526 0.000 1.036 233 K CA 0.803 56.826 56.287 -0.440 0.000 0.984 233 K CB -0.247 31.849 32.500 -0.673 0.000 0.788 233 K HN 0.338 nan 8.250 nan 0.000 0.488 234 F N 0.467 120.460 119.950 0.072 0.000 2.661 234 F HA 0.209 4.736 4.527 0.000 0.000 0.306 234 F C 1.430 177.355 175.800 0.207 0.000 1.094 234 F CA -0.652 57.442 58.000 0.156 0.000 1.254 234 F CB -0.130 38.952 39.000 0.136 0.000 1.040 234 F HN -0.093 nan 8.300 nan 0.000 0.562 235 N N 0.567 119.402 118.700 0.225 0.000 2.043 235 N HA -0.174 4.566 4.740 0.000 0.000 0.193 235 N C 2.014 177.611 175.510 0.144 0.000 1.037 235 N CA 1.894 55.035 53.050 0.152 0.000 0.851 235 N CB -0.581 37.949 38.487 0.071 0.000 1.027 235 N HN 0.109 nan 8.380 nan 0.000 0.422 236 S N 0.334 116.120 115.700 0.143 0.000 2.368 236 S HA -0.199 4.271 4.470 0.000 0.000 0.226 236 S C 1.665 176.354 174.600 0.148 0.000 1.044 236 S CA 1.346 59.616 58.200 0.117 0.000 1.062 236 S CB -0.635 62.639 63.200 0.123 0.000 0.931 236 S HN 0.548 nan 8.310 nan 0.000 0.440 237 W N 2.405 123.754 121.300 0.083 0.000 2.333 237 W HA -0.109 4.551 4.660 0.000 0.000 0.316 237 W C 1.903 178.430 176.519 0.013 0.000 1.215 237 W CA 1.240 58.627 57.345 0.071 0.000 1.278 237 W CB -0.626 28.950 29.460 0.194 0.000 1.154 237 W HN 0.174 nan 8.180 nan 0.000 0.486 238 I N 0.772 121.450 120.570 0.180 0.000 2.113 238 I HA -0.425 3.745 4.170 0.000 0.000 0.242 238 I C 2.380 178.311 176.117 -0.311 0.000 1.064 238 I CA 2.053 63.290 61.300 -0.104 0.000 1.320 238 I CB -0.867 37.190 38.000 0.095 0.000 1.028 238 I HN 0.063 nan 8.210 nan 0.000 0.406 239 K N 0.572 120.866 120.400 -0.178 0.000 2.026 239 K HA -0.196 4.124 4.320 0.000 0.000 0.208 239 K C 1.741 178.188 176.600 -0.255 0.000 1.048 239 K CA 1.957 58.126 56.287 -0.197 0.000 0.929 239 K CB -0.287 32.154 32.500 -0.099 0.000 0.713 239 K HN 0.255 nan 8.250 nan 0.000 0.439 240 D N 0.194 120.447 120.400 -0.245 0.000 2.106 240 D HA -0.142 4.498 4.640 0.000 0.000 0.191 240 D C 1.795 177.875 176.300 -0.366 0.000 0.997 240 D CA 1.703 55.551 54.000 -0.254 0.000 0.834 240 D CB -0.347 40.324 40.800 -0.215 0.000 0.956 240 D HN 0.116 nan 8.370 nan 0.000 0.448 241 T N 0.021 114.217 114.554 -0.598 0.000 2.822 241 T HA -0.168 4.182 4.350 0.000 0.000 0.270 241 T C 1.913 176.307 174.700 -0.510 0.000 1.064 241 T CA 0.984 62.704 62.100 -0.632 0.000 1.131 241 T CB -0.128 68.148 68.868 -0.986 0.000 0.858 241 T HN 0.185 nan 8.240 nan 0.000 0.483 242 M N -0.189 119.035 119.600 -0.627 0.000 2.216 242 M HA 0.173 4.653 4.480 0.000 0.000 0.264 242 M C 2.473 178.680 176.300 -0.154 0.000 1.080 242 M CA 1.039 55.946 55.300 -0.655 0.000 1.153 242 M CB -0.330 31.738 32.600 -0.887 0.000 1.356 242 M HN 0.220 nan 8.290 nan 0.000 0.432 243 M N 0.591 120.089 119.600 -0.170 0.000 2.067 243 M HA -0.209 4.271 4.480 0.000 0.000 0.260 243 M C 1.894 178.169 176.300 -0.042 0.000 1.069 243 M CA 1.768 57.025 55.300 -0.073 0.000 1.117 243 M CB -0.148 32.398 32.600 -0.089 0.000 1.334 243 M HN -0.022 nan 8.290 nan 0.000 0.407 244 K N 0.989 121.338 120.400 -0.084 0.000 2.002 244 K HA -0.013 4.307 4.320 0.000 0.000 0.209 244 K C 1.272 177.853 176.600 -0.032 0.000 1.048 244 K CA 0.988 57.234 56.287 -0.069 0.000 0.930 244 K CB -0.953 31.479 32.500 -0.114 0.000 0.714 244 K HN 0.515 nan 8.250 nan 0.000 0.438 245 N N 0.307 118.995 118.700 -0.020 0.000 2.383 245 N HA 0.138 4.878 4.740 0.000 0.000 0.288 245 N C 0.501 176.123 175.510 0.186 0.000 1.320 245 N CA 0.250 53.337 53.050 0.062 0.000 0.941 245 N CB -0.219 38.305 38.487 0.060 0.000 1.078 245 N HN 0.085 nan 8.380 nan 0.000 0.509 246 A N 0.000 122.999 122.820 0.298 0.000 2.254 246 A HA 0.000 4.320 4.320 0.000 0.000 0.244 246 A CA 0.000 52.186 52.037 0.248 0.000 0.836 246 A CB 0.000 19.110 19.000 0.183 0.000 0.831 246 A HN 0.000 nan 8.150 nan 0.000 0.486