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 3hi6_1_X DATA FIRST_RESID 1 DATA SEQUENCE EVQLLESGGG LVQPGGSLRL ScAASGFTFS RYVMWWVRQA PGKGLEWVSY DATA SEQUENCE IWPSGGNTYY ADSVKGRFTI SRDNSKNTLY LQMNSLRAED TAVYYcASSY DATA SEQUENCE DFWSNAFDIW GQGTMVTVSS ASTKGPSVFP LAPXXXSTSE STAALGcLVK DATA SEQUENCE DYFPEPVTVS WNSGALTSGV HTFPAVLQSS GLYSLSSVVT VPSSSLGTKT DATA SEQUENCE YTcNVDHKPS NTKVDKRVES 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.639 176.600 0.065 0.000 1.382 1 E CA 0.000 56.426 56.400 0.043 0.000 0.976 1 E CB 0.000 29.718 29.700 0.031 0.000 0.812 2 V N -0.160 119.791 119.914 0.061 0.000 2.546 2 V HA 0.661 4.781 4.120 0.000 0.000 0.284 2 V C -0.495 175.641 176.094 0.071 0.000 1.050 2 V CA 0.189 62.546 62.300 0.094 0.000 0.981 2 V CB 0.537 32.353 31.823 -0.012 0.000 0.990 2 V HN 0.831 nan 8.190 nan 0.000 0.474 3 Q N 4.336 124.216 119.800 0.134 0.000 2.590 3 Q HA 0.773 5.113 4.340 0.000 0.000 0.295 3 Q C -1.788 174.304 176.000 0.152 0.000 0.973 3 Q CA -1.126 54.739 55.803 0.103 0.000 0.768 3 Q CB 2.711 31.494 28.738 0.076 0.000 1.479 3 Q HN 0.697 nan 8.270 nan 0.000 0.419 4 L N 1.575 122.866 121.223 0.113 0.000 2.409 4 L HA 0.566 4.906 4.340 0.000 0.000 0.272 4 L C -1.552 175.368 176.870 0.083 0.000 0.980 4 L CA -0.961 53.941 54.840 0.104 0.000 0.826 4 L CB 2.156 44.273 42.059 0.097 0.000 1.268 4 L HN 0.564 nan 8.230 nan 0.000 0.407 5 L N 3.240 124.497 121.223 0.058 0.000 2.316 5 L HA 0.494 4.835 4.340 0.000 0.000 0.280 5 L C -0.274 176.644 176.870 0.079 0.000 1.006 5 L CA -0.091 54.789 54.840 0.067 0.000 0.836 5 L CB 1.399 43.486 42.059 0.046 0.000 1.221 5 L HN 0.443 nan 8.230 nan 0.000 0.418 6 E N 2.228 122.501 120.200 0.121 0.000 2.374 6 E HA 0.705 5.056 4.350 0.000 0.000 0.260 6 E C -0.453 176.226 176.600 0.132 0.000 1.101 6 E CA -0.056 56.453 56.400 0.181 0.000 0.907 6 E CB 1.074 30.929 29.700 0.258 0.000 1.014 6 E HN 0.696 nan 8.360 nan 0.000 0.427 7 S N -0.678 115.108 115.700 0.143 0.000 2.615 7 S HA 0.716 5.187 4.470 0.000 0.000 0.269 7 S C 0.497 175.137 174.600 0.065 0.000 1.161 7 S CA -0.489 57.761 58.200 0.084 0.000 0.817 7 S CB 1.584 64.823 63.200 0.065 0.000 1.131 7 S HN 0.952 nan 8.310 nan 0.000 0.467 8 G N -0.421 108.392 108.800 0.021 0.000 2.201 8 G HA2 0.068 4.028 3.960 0.000 0.000 0.212 8 G HA3 0.068 4.028 3.960 0.000 0.000 0.212 8 G C 0.644 175.510 174.900 -0.057 0.000 0.994 8 G CA 0.070 45.160 45.100 -0.017 0.000 0.644 8 G HN 1.573 nan 8.290 nan 0.000 0.508 9 G N -0.134 108.638 108.800 -0.045 0.000 2.594 9 G HA2 0.703 4.663 3.960 0.000 0.000 0.243 9 G HA3 0.703 4.663 3.960 0.000 0.000 0.243 9 G C 0.625 175.493 174.900 -0.054 0.000 1.229 9 G CA 1.020 46.082 45.100 -0.062 0.000 0.843 9 G HN 1.662 nan 8.290 nan 0.000 0.578 10 G N -0.893 107.874 108.800 -0.054 0.000 2.335 10 G HA2 0.468 4.428 3.960 0.000 0.000 0.291 10 G HA3 0.468 4.428 3.960 0.000 0.000 0.291 10 G C -1.796 173.087 174.900 -0.028 0.000 1.261 10 G CA -0.590 44.484 45.100 -0.044 0.000 0.871 10 G HN 1.148 nan 8.290 nan 0.000 0.491 11 L N 0.896 122.111 121.223 -0.013 0.000 2.275 11 L HA 0.798 5.138 4.340 0.000 0.000 0.288 11 L C -0.434 176.456 176.870 0.032 0.000 1.046 11 L CA -0.714 54.142 54.840 0.027 0.000 0.805 11 L CB 1.281 43.373 42.059 0.055 0.000 1.193 11 L HN 0.454 nan 8.230 nan 0.000 0.426 12 V N 4.759 124.698 119.914 0.042 0.000 2.656 12 V HA 0.430 4.551 4.120 0.000 0.000 0.307 12 V C -0.091 176.037 176.094 0.057 0.000 1.051 12 V CA -0.859 61.460 62.300 0.030 0.000 0.893 12 V CB 1.742 33.564 31.823 -0.003 0.000 0.999 12 V HN 0.730 nan 8.190 nan 0.000 0.426 13 Q N 3.574 123.403 119.800 0.048 0.000 2.392 13 Q HA 0.235 4.575 4.340 0.000 0.000 0.262 13 Q C -2.353 173.673 176.000 0.043 0.000 1.003 13 Q CA -1.474 54.359 55.803 0.050 0.000 0.888 13 Q CB 0.808 29.567 28.738 0.036 0.000 1.260 13 Q HN 0.440 nan 8.270 nan 0.000 0.435 14 P HA -0.015 nan 4.420 nan 0.000 0.267 14 P C 0.480 177.799 177.300 0.033 0.000 1.205 14 P CA 0.773 63.900 63.100 0.045 0.000 0.765 14 P CB 0.544 32.270 31.700 0.044 0.000 0.828 15 G N 1.712 110.533 108.800 0.035 0.000 2.279 15 G HA2 -0.165 3.795 3.960 0.000 0.000 0.223 15 G HA3 -0.165 3.795 3.960 0.000 0.000 0.223 15 G C 0.654 175.564 174.900 0.017 0.000 1.015 15 G CA -0.112 45.003 45.100 0.024 0.000 0.621 15 G HN 0.880 nan 8.290 nan 0.000 0.506 16 G N 0.205 109.013 108.800 0.014 0.000 2.683 16 G HA2 0.614 4.574 3.960 0.000 0.000 0.260 16 G HA3 0.614 4.574 3.960 0.000 0.000 0.260 16 G C 0.413 175.303 174.900 -0.016 0.000 1.238 16 G CA 1.165 46.264 45.100 -0.002 0.000 0.934 16 G HN 1.719 nan 8.290 nan 0.000 0.534 17 S N -1.631 114.045 115.700 -0.040 0.000 2.634 17 S HA 0.789 5.259 4.470 0.000 0.000 0.296 17 S C -1.124 173.412 174.600 -0.107 0.000 1.104 17 S CA -0.810 57.344 58.200 -0.076 0.000 0.920 17 S CB 2.135 65.294 63.200 -0.069 0.000 1.111 17 S HN 0.938 nan 8.310 nan 0.000 0.493 18 L N 0.381 121.502 121.223 -0.171 0.000 2.556 18 L HA 0.622 4.962 4.340 0.000 0.000 0.257 18 L C -1.150 175.574 176.870 -0.243 0.000 0.955 18 L CA -0.420 54.306 54.840 -0.190 0.000 0.850 18 L CB 2.243 44.174 42.059 -0.213 0.000 1.398 18 L HN 0.946 nan 8.230 nan 0.000 0.412 19 R N 4.221 124.609 120.500 -0.186 0.000 2.393 19 R HA 0.697 5.037 4.340 0.000 0.000 0.315 19 R C -1.693 174.520 176.300 -0.144 0.000 0.952 19 R CA -0.630 55.371 56.100 -0.166 0.000 0.842 19 R CB 1.008 31.255 30.300 -0.088 0.000 1.163 19 R HN 0.726 nan 8.270 nan 0.000 0.450 20 L N 2.438 123.528 121.223 -0.221 0.000 2.334 20 L HA 0.503 4.843 4.340 0.000 0.000 0.275 20 L C -0.078 176.868 176.870 0.127 0.000 1.036 20 L CA -0.694 54.050 54.840 -0.160 0.000 0.807 20 L CB 1.982 43.716 42.059 -0.542 0.000 1.231 20 L HN 0.600 nan 8.230 nan 0.000 0.438 21 S N 0.535 116.384 115.700 0.248 0.000 2.566 21 S HA 0.552 5.022 4.470 0.000 0.000 0.298 21 S C -1.127 173.641 174.600 0.279 0.000 1.083 21 S CA -0.614 57.745 58.200 0.264 0.000 0.978 21 S CB 2.180 65.501 63.200 0.202 0.000 1.073 21 S HN 0.728 nan 8.310 nan 0.000 0.491 22 c N 2.676 121.334 118.600 0.097 0.000 2.571 22 c HA 0.768 5.338 4.570 0.000 0.000 0.343 22 c C -0.086 173.926 174.090 -0.130 0.000 1.082 22 c CA -0.459 55.880 56.329 0.016 0.000 1.339 22 c CB -1.070 41.381 42.510 -0.099 0.000 1.893 22 c HN 0.994 nan 8.230 nan 0.000 0.445 23 A N 4.679 127.437 122.820 -0.105 0.000 2.320 23 A HA 0.757 5.077 4.320 0.000 0.000 0.287 23 A C 0.471 177.963 177.584 -0.153 0.000 1.181 23 A CA 0.302 52.233 52.037 -0.176 0.000 0.831 23 A CB 0.500 19.438 19.000 -0.104 0.000 1.102 23 A HN 1.859 nan 8.150 nan 0.000 0.513 24 A N 2.651 125.291 122.820 -0.300 0.000 2.304 24 A HA 0.764 5.084 4.320 0.000 0.000 0.301 24 A C 0.437 177.929 177.584 -0.154 0.000 1.132 24 A CA 0.197 52.138 52.037 -0.160 0.000 0.819 24 A CB 0.384 19.196 19.000 -0.314 0.000 1.094 24 A HN 1.967 nan 8.150 nan 0.000 0.492 25 S N -0.093 115.618 115.700 0.018 0.000 2.556 25 S HA 0.693 5.163 4.470 0.000 0.000 0.271 25 S C 0.442 175.130 174.600 0.147 0.000 1.135 25 S CA 0.086 58.294 58.200 0.013 0.000 0.858 25 S CB 1.209 64.419 63.200 0.015 0.000 1.114 25 S HN 2.605 nan 8.310 nan 0.000 0.468 26 G N 0.443 109.300 108.800 0.096 0.000 2.179 26 G HA2 -0.166 3.794 3.960 0.000 0.000 0.260 26 G HA3 -0.166 3.794 3.960 0.000 0.000 0.260 26 G C -0.182 174.873 174.900 0.258 0.000 0.977 26 G CA 0.750 45.942 45.100 0.154 0.000 0.641 26 G HN 1.963 nan 8.290 nan 0.000 0.533 27 F N -2.008 117.970 119.950 0.046 0.000 2.662 27 F HA 0.725 5.252 4.527 0.000 0.000 0.312 27 F C 0.050 175.940 175.800 0.150 0.000 1.113 27 F CA -0.740 57.306 58.000 0.076 0.000 0.951 27 F CB 0.745 39.743 39.000 -0.004 0.000 1.344 27 F HN -0.055 nan 8.300 nan 0.000 0.462 28 T N 3.467 118.151 114.554 0.215 0.000 4.104 28 T HA 0.056 4.406 4.350 0.000 0.000 0.285 28 T C 0.840 175.644 174.700 0.174 0.000 1.346 28 T CA -0.013 62.176 62.100 0.148 0.000 1.158 28 T CB -0.905 68.090 68.868 0.212 0.000 1.290 28 T HN 0.598 nan 8.240 nan 0.000 0.975 29 F N 3.131 122.823 119.950 -0.430 0.000 2.111 29 F HA -0.297 4.230 4.527 0.000 0.000 0.300 29 F C 2.422 178.266 175.800 0.074 0.000 1.088 29 F CA 2.213 60.000 58.000 -0.356 0.000 1.243 29 F CB -0.427 38.294 39.000 -0.465 0.000 0.996 29 F HN 0.513 nan 8.300 nan 0.000 0.483 30 S N -0.237 115.484 115.700 0.035 0.000 2.507 30 S HA -0.123 4.347 4.470 0.000 0.000 0.235 30 S C 1.878 176.429 174.600 -0.082 0.000 0.988 30 S CA 0.761 58.935 58.200 -0.042 0.000 0.944 30 S CB -0.648 62.579 63.200 0.045 0.000 0.762 30 S HN 0.566 nan 8.310 nan 0.000 0.526 31 R N -0.703 119.760 120.500 -0.062 0.000 2.276 31 R HA 0.227 4.567 4.340 0.000 0.000 0.196 31 R C -0.468 175.654 176.300 -0.297 0.000 0.961 31 R CA 0.294 56.205 56.100 -0.315 0.000 1.024 31 R CB 0.046 29.945 30.300 -0.668 0.000 0.940 31 R HN 0.473 nan 8.270 nan 0.000 0.480 32 Y N 0.040 120.324 120.300 -0.026 0.000 2.342 32 Y HA 0.194 4.744 4.550 0.000 0.000 0.334 32 Y C 0.410 176.318 175.900 0.014 0.000 1.067 32 Y CA -0.922 57.239 58.100 0.102 0.000 1.128 32 Y CB 1.422 40.005 38.460 0.205 0.000 1.200 32 Y HN -0.319 nan 8.280 nan 0.000 0.464 33 V N 5.437 125.485 119.914 0.223 0.000 2.673 33 V HA -0.016 4.104 4.120 0.000 0.000 0.303 33 V C 0.179 176.367 176.094 0.156 0.000 1.046 33 V CA 0.179 62.559 62.300 0.133 0.000 1.126 33 V CB 0.094 31.966 31.823 0.082 0.000 0.934 33 V HN 0.633 nan 8.190 nan 0.000 0.487 34 M N 4.420 124.043 119.600 0.038 0.000 2.535 34 M HA 0.503 4.983 4.480 0.000 0.000 0.314 34 M C -1.080 175.236 176.300 0.025 0.000 1.153 34 M CA -0.610 54.753 55.300 0.105 0.000 0.924 34 M CB 1.955 34.592 32.600 0.060 0.000 1.710 34 M HN 0.659 nan 8.290 nan 0.000 0.451 35 W N 0.476 121.809 121.300 0.055 0.000 2.864 35 W HA 0.582 5.242 4.660 0.000 0.000 0.343 35 W C -1.420 175.075 176.519 -0.041 0.000 1.109 35 W CA -0.103 57.339 57.345 0.162 0.000 1.192 35 W CB 1.013 30.621 29.460 0.248 0.000 1.426 35 W HN 0.537 nan 8.180 nan 0.000 0.529 36 W N 1.632 123.289 121.300 0.595 0.000 2.478 36 W HA 0.661 5.321 4.660 0.000 0.000 0.318 36 W C -0.945 175.902 176.519 0.548 0.000 1.062 36 W CA -0.814 56.839 57.345 0.513 0.000 1.210 36 W CB 1.398 31.156 29.460 0.497 0.000 1.325 36 W HN -0.164 nan 8.180 nan 0.000 0.496 37 V N 4.280 124.575 119.914 0.635 0.000 2.709 37 V HA 0.596 4.716 4.120 0.000 0.000 0.308 37 V C -0.211 176.144 176.094 0.436 0.000 1.062 37 V CA -1.340 61.247 62.300 0.479 0.000 0.901 37 V CB 1.650 33.611 31.823 0.230 0.000 1.003 37 V HN 0.606 nan 8.190 nan 0.000 0.425 38 R N 3.091 123.725 120.500 0.224 0.000 2.854 38 R HA 0.841 5.181 4.340 0.000 0.000 0.271 38 R C -1.074 175.252 176.300 0.043 0.000 0.996 38 R CA -0.934 55.134 56.100 -0.053 0.000 0.961 38 R CB 2.407 32.338 30.300 -0.615 0.000 1.182 38 R HN 0.655 nan 8.270 nan 0.000 0.479 39 Q N 1.577 121.382 119.800 0.008 0.000 2.350 39 Q HA 0.444 4.784 4.340 0.000 0.000 0.255 39 Q C -1.384 174.626 176.000 0.017 0.000 0.951 39 Q CA -0.509 55.330 55.803 0.061 0.000 0.751 39 Q CB 2.147 30.981 28.738 0.159 0.000 1.296 39 Q HN 0.852 nan 8.270 nan 0.000 0.453 40 A N 4.525 127.354 122.820 0.016 0.000 2.366 40 A HA 0.540 4.860 4.320 0.000 0.000 0.249 40 A C -2.305 175.304 177.584 0.042 0.000 1.084 40 A CA -1.089 50.966 52.037 0.031 0.000 0.794 40 A CB -0.182 18.841 19.000 0.039 0.000 1.034 40 A HN 0.578 nan 8.150 nan 0.000 0.491 41 P HA 0.256 nan 4.420 nan 0.000 0.267 41 P C 0.786 178.113 177.300 0.046 0.000 1.209 41 P CA 1.616 64.745 63.100 0.049 0.000 0.763 41 P CB 0.437 32.172 31.700 0.059 0.000 0.816 42 G N 1.462 110.285 108.800 0.039 0.000 2.160 42 G HA2 -0.222 3.738 3.960 0.000 0.000 0.251 42 G HA3 -0.222 3.738 3.960 0.000 0.000 0.251 42 G C 0.153 175.071 174.900 0.029 0.000 1.008 42 G CA 0.115 45.235 45.100 0.033 0.000 0.724 42 G HN 0.516 nan 8.290 nan 0.000 0.514 43 K N -0.531 119.887 120.400 0.030 0.000 2.349 43 K HA 0.760 5.080 4.320 0.000 0.000 0.243 43 K C 0.882 177.497 176.600 0.026 0.000 1.058 43 K CA -0.125 56.179 56.287 0.029 0.000 0.871 43 K CB 0.722 33.241 32.500 0.033 0.000 1.337 43 K HN 0.360 nan 8.250 nan 0.000 0.469 44 G N 0.098 108.915 108.800 0.028 0.000 2.557 44 G HA2 0.475 4.435 3.960 0.000 0.000 0.292 44 G HA3 0.475 4.435 3.960 0.000 0.000 0.292 44 G C -0.547 174.379 174.900 0.045 0.000 1.237 44 G CA -0.697 44.420 45.100 0.029 0.000 0.978 44 G HN 0.272 nan 8.290 nan 0.000 0.498 45 L N 0.265 121.519 121.223 0.052 0.000 2.290 45 L HA 0.347 4.687 4.340 0.000 0.000 0.284 45 L C 0.419 177.372 176.870 0.139 0.000 1.078 45 L CA -0.083 54.811 54.840 0.091 0.000 0.815 45 L CB 1.237 43.336 42.059 0.068 0.000 1.162 45 L HN 0.538 nan 8.230 nan 0.000 0.435 46 E N 5.442 125.732 120.200 0.149 0.000 2.185 46 E HA 0.148 4.498 4.350 0.000 0.000 0.261 46 E C -1.152 175.590 176.600 0.237 0.000 0.879 46 E CA -0.821 55.661 56.400 0.136 0.000 0.756 46 E CB 1.046 30.772 29.700 0.042 0.000 1.152 46 E HN 0.543 nan 8.360 nan 0.000 0.416 47 W N 5.635 127.101 121.300 0.276 0.000 2.216 47 W HA 0.250 4.910 4.660 0.000 0.000 0.326 47 W C 0.042 176.817 176.519 0.428 0.000 1.319 47 W CA -0.526 57.069 57.345 0.417 0.000 1.213 47 W CB 0.441 30.238 29.460 0.563 0.000 1.171 47 W HN 0.302 nan 8.180 nan 0.000 0.557 48 V N 0.399 120.644 119.914 0.553 0.000 3.570 48 V HA 0.271 4.391 4.120 0.000 0.000 0.257 48 V C 0.282 176.714 176.094 0.564 0.000 1.272 48 V CA 0.539 63.035 62.300 0.327 0.000 1.079 48 V CB -0.050 32.020 31.823 0.413 0.000 0.829 48 V HN 0.652 nan 8.190 nan 0.000 0.454 49 S N -0.328 115.917 115.700 0.909 0.000 2.552 49 S HA 0.725 5.195 4.470 0.000 0.000 0.272 49 S C -1.603 173.377 174.600 0.634 0.000 1.150 49 S CA -0.372 58.229 58.200 0.669 0.000 0.849 49 S CB 1.851 65.331 63.200 0.467 0.000 1.113 49 S HN 0.935 nan 8.310 nan 0.000 0.458 50 Y N 1.193 121.524 120.300 0.051 0.000 2.625 50 Y HA 0.859 5.409 4.550 0.000 0.000 0.338 50 Y C -1.417 174.414 175.900 -0.115 0.000 1.123 50 Y CA -1.205 56.725 58.100 -0.284 0.000 1.046 50 Y CB 1.078 38.767 38.460 -1.285 0.000 1.299 50 Y HN 0.700 nan 8.280 nan 0.000 0.464 51 I N 1.918 122.521 120.570 0.055 0.000 2.607 51 I HA 0.366 4.536 4.170 0.000 0.000 0.290 51 I C -1.470 174.812 176.117 0.276 0.000 1.129 51 I CA -0.663 60.703 61.300 0.110 0.000 1.042 51 I CB 1.054 39.117 38.000 0.104 0.000 1.242 51 I HN 0.739 nan 8.210 nan 0.000 0.421 52 W N 7.928 129.245 121.300 0.028 0.000 2.123 52 W HA 0.243 4.904 4.660 0.000 0.000 0.351 52 W C -1.668 174.836 176.519 -0.026 0.000 1.292 52 W CA -1.424 55.928 57.345 0.011 0.000 1.263 52 W CB -0.519 28.940 29.460 -0.002 0.000 1.165 52 W HN 0.379 nan 8.180 nan 0.000 0.590 53 P HA -0.251 nan 4.420 nan 0.000 0.215 53 P C 1.694 179.017 177.300 0.038 0.000 1.157 53 P CA 3.318 66.427 63.100 0.016 0.000 0.874 53 P CB -0.047 31.628 31.700 -0.040 0.000 0.790 54 S N -2.063 113.688 115.700 0.085 0.000 2.402 54 S HA 0.040 4.510 4.470 0.000 0.000 0.229 54 S C 1.838 176.491 174.600 0.088 0.000 1.021 54 S CA 1.137 59.383 58.200 0.077 0.000 0.974 54 S CB -1.452 61.798 63.200 0.083 0.000 0.800 54 S HN 0.346 nan 8.310 nan 0.000 0.484 55 G N 0.205 109.073 108.800 0.114 0.000 2.176 55 G HA2 -0.143 3.817 3.960 0.000 0.000 0.232 55 G HA3 -0.143 3.817 3.960 0.000 0.000 0.232 55 G C 0.797 175.717 174.900 0.033 0.000 0.986 55 G CA 0.253 45.407 45.100 0.091 0.000 0.643 55 G HN 0.894 nan 8.290 nan 0.000 0.522 56 G N 0.801 109.605 108.800 0.007 0.000 2.616 56 G HA2 0.060 4.020 3.960 0.000 0.000 0.215 56 G HA3 0.060 4.020 3.960 0.000 0.000 0.215 56 G C 0.638 175.412 174.900 -0.210 0.000 1.284 56 G CA 0.849 45.900 45.100 -0.081 0.000 0.823 56 G HN 0.538 nan 8.290 nan 0.000 0.569 57 N N 1.248 119.711 118.700 -0.395 0.000 2.468 57 N HA 0.335 5.075 4.740 0.000 0.000 0.265 57 N C 0.210 175.340 175.510 -0.633 0.000 1.199 57 N CA 0.400 53.006 53.050 -0.740 0.000 0.928 57 N CB 1.077 38.689 38.487 -1.460 0.000 1.059 57 N HN 0.494 nan 8.380 nan 0.000 0.467 58 T N -0.984 113.100 114.554 -0.782 0.000 2.916 58 T HA 0.738 5.089 4.350 0.000 0.000 0.292 58 T C -0.996 172.982 174.700 -1.204 0.000 1.055 58 T CA -0.706 60.971 62.100 -0.705 0.000 1.009 58 T CB 1.056 69.727 68.868 -0.328 0.000 1.118 58 T HN 0.331 nan 8.240 nan 0.000 0.497 59 Y N -0.631 119.139 120.300 -0.883 0.000 2.571 59 Y HA 0.654 5.204 4.550 0.000 0.000 0.341 59 Y C -1.344 174.155 175.900 -0.668 0.000 1.076 59 Y CA -1.236 56.449 58.100 -0.692 0.000 1.029 59 Y CB 2.200 40.070 38.460 -0.985 0.000 1.308 59 Y HN 0.749 nan 8.280 nan 0.000 0.461 60 Y N 0.180 120.679 120.300 0.331 0.000 2.470 60 Y HA 0.668 5.218 4.550 0.000 0.000 0.341 60 Y C -0.060 175.932 175.900 0.154 0.000 1.021 60 Y CA -1.554 56.707 58.100 0.269 0.000 1.025 60 Y CB 1.764 40.291 38.460 0.111 0.000 1.266 60 Y HN 0.758 nan 8.280 nan 0.000 0.448 61 A N 1.433 124.241 122.820 -0.020 0.000 2.498 61 A HA 0.104 4.424 4.320 0.000 0.000 0.239 61 A C 0.675 178.213 177.584 -0.075 0.000 1.068 61 A CA -0.071 51.787 52.037 -0.298 0.000 0.766 61 A CB 0.127 18.802 19.000 -0.542 0.000 1.003 61 A HN 0.896 nan 8.150 nan 0.000 0.497 62 D N 1.224 121.591 120.400 -0.055 0.000 2.228 62 D HA -0.162 4.478 4.640 0.000 0.000 0.203 62 D C 2.266 178.520 176.300 -0.077 0.000 0.988 62 D CA 2.002 55.984 54.000 -0.030 0.000 0.864 62 D CB -0.135 40.661 40.800 -0.007 0.000 0.928 62 D HN 0.694 nan 8.370 nan 0.000 0.469 63 S N -0.352 115.280 115.700 -0.113 0.000 2.442 63 S HA -0.134 4.336 4.470 0.000 0.000 0.236 63 S C 1.813 176.280 174.600 -0.222 0.000 1.007 63 S CA 1.248 59.368 58.200 -0.134 0.000 0.965 63 S CB -0.253 62.873 63.200 -0.123 0.000 0.773 63 S HN 0.264 nan 8.310 nan 0.000 0.504 64 V N -2.869 116.882 119.914 -0.271 0.000 3.432 64 V HA 0.457 4.577 4.120 0.000 0.000 0.298 64 V C 0.336 176.228 176.094 -0.336 0.000 1.464 64 V CA -0.623 61.365 62.300 -0.519 0.000 1.046 64 V CB -0.620 30.748 31.823 -0.759 0.000 0.887 64 V HN 0.290 nan 8.190 nan 0.000 0.441 65 K N 1.345 121.639 120.400 -0.177 0.000 2.448 65 K HA 0.433 4.753 4.320 0.000 0.000 0.278 65 K C 1.367 177.850 176.600 -0.196 0.000 1.009 65 K CA 1.230 57.412 56.287 -0.174 0.000 0.995 65 K CB 0.415 32.882 32.500 -0.055 0.000 0.917 65 K HN 0.773 nan 8.250 nan 0.000 0.481 66 G N 3.690 112.337 108.800 -0.255 0.000 2.253 66 G HA2 -0.309 3.652 3.960 0.000 0.000 0.251 66 G HA3 -0.309 3.652 3.960 0.000 0.000 0.251 66 G C 0.910 175.736 174.900 -0.123 0.000 0.998 66 G CA 0.516 45.513 45.100 -0.172 0.000 0.621 66 G HN 0.725 nan 8.290 nan 0.000 0.524 67 R N -1.363 119.073 120.500 -0.107 0.000 2.225 67 R HA 0.378 4.718 4.340 0.000 0.000 0.194 67 R C 0.228 176.709 176.300 0.303 0.000 0.949 67 R CA 0.231 56.366 56.100 0.058 0.000 1.088 67 R CB 0.356 30.680 30.300 0.039 0.000 1.106 67 R HN 0.260 nan 8.270 nan 0.000 0.566 68 F N 0.954 120.829 119.950 -0.125 0.000 2.470 68 F HA 0.421 4.948 4.527 0.000 0.000 0.329 68 F C 0.187 175.932 175.800 -0.092 0.000 1.072 68 F CA -1.142 56.825 58.000 -0.056 0.000 0.989 68 F CB 1.887 40.931 39.000 0.073 0.000 1.193 68 F HN -0.291 nan 8.300 nan 0.000 0.481 69 T N 3.744 118.422 114.554 0.206 0.000 2.937 69 T HA 0.449 4.800 4.350 0.000 0.000 0.297 69 T C -0.491 174.399 174.700 0.317 0.000 0.991 69 T CA -0.382 61.868 62.100 0.249 0.000 0.990 69 T CB 1.531 70.460 68.868 0.102 0.000 0.991 69 T HN 0.488 nan 8.240 nan 0.000 0.440 70 I N 3.603 124.453 120.570 0.468 0.000 2.472 70 I HA 0.644 4.814 4.170 0.000 0.000 0.290 70 I C 0.065 176.368 176.117 0.310 0.000 1.016 70 I CA 0.269 61.800 61.300 0.384 0.000 1.348 70 I CB 0.669 38.887 38.000 0.363 0.000 1.417 70 I HN 0.852 nan 8.210 nan 0.000 0.521 71 S N 6.745 122.663 115.700 0.364 0.000 2.643 71 S HA 0.739 5.209 4.470 0.000 0.000 0.270 71 S C -1.064 173.798 174.600 0.436 0.000 1.166 71 S CA -1.101 57.297 58.200 0.330 0.000 0.815 71 S CB 2.035 65.392 63.200 0.262 0.000 1.139 71 S HN 0.871 nan 8.310 nan 0.000 0.472 72 R N -0.181 120.552 120.500 0.389 0.000 2.680 72 R HA 0.692 5.033 4.340 0.000 0.000 0.269 72 R C -2.357 174.170 176.300 0.378 0.000 1.026 72 R CA -0.692 55.649 56.100 0.403 0.000 0.889 72 R CB 1.514 32.025 30.300 0.352 0.000 1.241 72 R HN 0.584 nan 8.270 nan 0.000 0.463 73 D N 1.265 121.888 120.400 0.371 0.000 2.420 73 D HA 0.225 4.865 4.640 0.000 0.000 0.255 73 D C -0.340 176.101 176.300 0.236 0.000 1.185 73 D CA -0.540 53.629 54.000 0.282 0.000 0.904 73 D CB 1.084 42.071 40.800 0.312 0.000 1.102 73 D HN 0.522 nan 8.370 nan 0.000 0.534 74 N N 0.866 119.720 118.700 0.258 0.000 2.381 74 N HA -0.151 4.589 4.740 0.000 0.000 0.182 74 N C 1.786 177.384 175.510 0.146 0.000 1.025 74 N CA 0.895 54.111 53.050 0.277 0.000 0.888 74 N CB 0.108 38.718 38.487 0.205 0.000 0.965 74 N HN 0.509 nan 8.380 nan 0.000 0.438 75 S N 0.381 116.142 115.700 0.101 0.000 2.383 75 S HA -0.007 4.463 4.470 0.000 0.000 0.227 75 S C 1.439 176.053 174.600 0.022 0.000 1.026 75 S CA 0.756 58.990 58.200 0.056 0.000 0.981 75 S CB -0.039 63.193 63.200 0.054 0.000 0.818 75 S HN 0.216 nan 8.310 nan 0.000 0.472 76 K N 0.706 121.114 120.400 0.013 0.000 2.358 76 K HA 0.243 4.563 4.320 0.000 0.000 0.197 76 K C -0.407 176.091 176.600 -0.170 0.000 1.025 76 K CA -0.027 56.235 56.287 -0.042 0.000 1.104 76 K CB -0.010 32.492 32.500 0.003 0.000 0.855 76 K HN 0.200 nan 8.250 nan 0.000 0.531 77 N N 1.876 120.437 118.700 -0.232 0.000 2.714 77 N HA -0.131 4.610 4.740 0.000 0.000 0.252 77 N C -1.257 173.600 175.510 -1.088 0.000 1.014 77 N CA 1.166 53.780 53.050 -0.727 0.000 0.735 77 N CB -1.376 36.759 38.487 -0.588 0.000 0.924 77 N HN 0.131 nan 8.380 nan 0.000 0.540 78 T N 0.185 114.341 114.554 -0.664 0.000 2.863 78 T HA 0.659 5.009 4.350 0.000 0.000 0.285 78 T C -0.088 174.359 174.700 -0.422 0.000 1.009 78 T CA -0.631 61.124 62.100 -0.575 0.000 0.989 78 T CB 2.355 70.963 68.868 -0.433 0.000 1.004 78 T HN 0.173 nan 8.240 nan 0.000 0.455 79 L N 2.930 123.930 121.223 -0.372 0.000 2.346 79 L HA 0.734 5.074 4.340 0.000 0.000 0.274 79 L C -1.837 174.954 176.870 -0.132 0.000 1.007 79 L CA -0.560 54.258 54.840 -0.036 0.000 0.818 79 L CB 1.048 43.203 42.059 0.159 0.000 1.284 79 L HN 0.628 nan 8.230 nan 0.000 0.424 80 Y N 4.255 124.859 120.300 0.507 0.000 2.545 80 Y HA 0.713 5.263 4.550 0.000 0.000 0.348 80 Y C -1.028 175.077 175.900 0.341 0.000 1.002 80 Y CA -0.915 57.425 58.100 0.401 0.000 1.039 80 Y CB 2.002 40.580 38.460 0.196 0.000 1.271 80 Y HN 0.471 nan 8.280 nan 0.000 0.467 81 L N 2.652 123.915 121.223 0.066 0.000 2.446 81 L HA 0.487 4.827 4.340 0.000 0.000 0.268 81 L C -1.126 175.570 176.870 -0.290 0.000 0.975 81 L CA -0.691 53.962 54.840 -0.311 0.000 0.848 81 L CB 1.557 42.920 42.059 -1.161 0.000 1.225 81 L HN 0.652 nan 8.230 nan 0.000 0.410 82 Q N 4.800 124.509 119.800 -0.151 0.000 2.314 82 Q HA 0.515 4.855 4.340 0.000 0.000 0.257 82 Q C -1.212 174.606 176.000 -0.304 0.000 0.975 82 Q CA 0.465 56.157 55.803 -0.184 0.000 0.933 82 Q CB 0.842 29.532 28.738 -0.079 0.000 1.195 82 Q HN 0.657 nan 8.270 nan 0.000 0.426 83 M N 4.021 123.333 119.600 -0.480 0.000 2.129 83 M HA 0.447 4.927 4.480 0.000 0.000 0.348 83 M C -0.641 175.517 176.300 -0.236 0.000 1.116 83 M CA -0.604 54.279 55.300 -0.694 0.000 1.022 83 M CB 1.243 33.170 32.600 -1.122 0.000 1.599 83 M HN 0.500 nan 8.290 nan 0.000 0.449 84 N N 0.317 119.014 118.700 -0.004 0.000 2.457 84 N HA 0.436 5.176 4.740 0.000 0.000 0.290 84 N C -0.414 175.159 175.510 0.105 0.000 1.232 84 N CA -0.586 52.482 53.050 0.031 0.000 0.852 84 N CB 1.708 40.207 38.487 0.020 0.000 1.313 84 N HN 0.653 nan 8.380 nan 0.000 0.522 85 S N -0.396 115.338 115.700 0.058 0.000 3.559 85 S HA -0.191 4.279 4.470 0.000 0.000 0.369 85 S C 0.115 174.772 174.600 0.095 0.000 0.987 85 S CA 0.158 58.394 58.200 0.060 0.000 1.187 85 S CB -1.676 61.553 63.200 0.048 0.000 0.914 85 S HN 0.391 nan 8.310 nan 0.000 0.480 86 L N 0.930 122.210 121.223 0.095 0.000 2.453 86 L HA 0.243 4.583 4.340 0.000 0.000 0.272 86 L C 1.063 177.995 176.870 0.104 0.000 1.182 86 L CA 0.488 55.406 54.840 0.130 0.000 0.858 86 L CB 0.391 42.499 42.059 0.081 0.000 1.120 86 L HN 0.320 nan 8.230 nan 0.000 0.474 87 R N 1.683 122.257 120.500 0.122 0.000 2.828 87 R HA 0.494 4.834 4.340 0.000 0.000 0.264 87 R C 0.861 177.223 176.300 0.104 0.000 1.022 87 R CA -0.263 55.891 56.100 0.090 0.000 1.021 87 R CB 1.143 31.484 30.300 0.069 0.000 1.163 87 R HN 0.707 nan 8.270 nan 0.000 0.494 88 A N 1.148 124.019 122.820 0.086 0.000 1.940 88 A HA -0.204 4.116 4.320 0.000 0.000 0.219 88 A C 1.436 179.082 177.584 0.104 0.000 1.176 88 A CA 1.705 53.799 52.037 0.095 0.000 0.631 88 A CB -0.400 18.645 19.000 0.076 0.000 0.814 88 A HN 0.789 nan 8.150 nan 0.000 0.446 89 E N 0.504 120.758 120.200 0.089 0.000 2.409 89 E HA -0.080 4.270 4.350 0.000 0.000 0.198 89 E C 0.796 177.466 176.600 0.117 0.000 1.024 89 E CA 0.923 57.373 56.400 0.084 0.000 0.861 89 E CB -0.082 29.650 29.700 0.054 0.000 0.788 89 E HN 0.573 nan 8.360 nan 0.000 0.521 90 D N 0.052 120.554 120.400 0.170 0.000 2.355 90 D HA -0.024 4.616 4.640 0.000 0.000 0.218 90 D C -0.040 176.447 176.300 0.310 0.000 1.004 90 D CA 0.412 54.583 54.000 0.285 0.000 0.880 90 D CB -0.020 41.011 40.800 0.386 0.000 0.911 90 D HN 0.027 nan 8.370 nan 0.000 0.528 91 T N 1.645 116.325 114.554 0.211 0.000 2.792 91 T HA 0.388 4.738 4.350 0.000 0.000 0.286 91 T C 0.254 175.051 174.700 0.162 0.000 0.970 91 T CA 0.101 62.316 62.100 0.193 0.000 1.187 91 T CB 0.607 69.564 68.868 0.148 0.000 0.915 91 T HN 0.155 nan 8.240 nan 0.000 0.529 92 A N 3.259 126.191 122.820 0.187 0.000 2.544 92 A HA 0.600 4.920 4.320 0.000 0.000 0.291 92 A C -0.888 176.739 177.584 0.072 0.000 1.055 92 A CA -0.823 51.242 52.037 0.047 0.000 0.651 92 A CB 0.779 19.691 19.000 -0.147 0.000 1.296 92 A HN 0.541 nan 8.150 nan 0.000 0.431 93 V N 1.003 120.900 119.914 -0.027 0.000 2.530 93 V HA 0.323 4.443 4.120 0.000 0.000 0.282 93 V C -0.915 175.064 176.094 -0.192 0.000 1.048 93 V CA 0.401 62.650 62.300 -0.084 0.000 0.997 93 V CB 0.372 32.078 31.823 -0.195 0.000 0.987 93 V HN 0.644 nan 8.190 nan 0.000 0.477 94 Y N 4.414 124.651 120.300 -0.105 0.000 2.331 94 Y HA 0.547 5.097 4.550 0.000 0.000 0.338 94 Y C -0.328 175.625 175.900 0.088 0.000 0.976 94 Y CA -0.415 57.749 58.100 0.107 0.000 1.137 94 Y CB 1.247 39.804 38.460 0.163 0.000 1.172 94 Y HN 0.530 nan 8.280 nan 0.000 0.478 95 Y N 2.000 122.608 120.300 0.513 0.000 2.387 95 Y HA 0.494 5.044 4.550 0.000 0.000 0.336 95 Y C 0.301 176.358 175.900 0.262 0.000 1.067 95 Y CA -1.436 56.906 58.100 0.403 0.000 1.114 95 Y CB 1.103 39.826 38.460 0.439 0.000 1.208 95 Y HN 0.656 nan 8.280 nan 0.000 0.458 96 c N 0.819 119.447 118.600 0.045 0.000 2.370 96 c HA 1.004 5.574 4.570 0.000 0.000 0.354 96 c C 0.069 174.040 174.090 -0.199 0.000 1.218 96 c CA -0.729 55.360 56.329 -0.399 0.000 2.154 96 c CB 0.036 42.067 42.510 -0.798 0.000 2.391 96 c HN 1.009 nan 8.230 nan 0.000 0.540 97 A N 2.145 124.816 122.820 -0.249 0.000 2.594 97 A HA 0.862 5.182 4.320 0.000 0.000 0.295 97 A C -0.280 177.296 177.584 -0.013 0.000 1.071 97 A CA -0.112 51.695 52.037 -0.383 0.000 0.685 97 A CB 1.108 19.408 19.000 -1.166 0.000 1.285 97 A HN 1.779 nan 8.150 nan 0.000 0.405 98 S N 0.513 116.176 115.700 -0.061 0.000 2.617 98 S HA 0.693 5.163 4.470 0.000 0.000 0.283 98 S C 0.166 174.871 174.600 0.175 0.000 1.189 98 S CA -0.449 57.813 58.200 0.105 0.000 1.036 98 S CB 1.392 64.480 63.200 -0.186 0.000 1.014 98 S HN 0.793 nan 8.310 nan 0.000 0.522 99 S N 1.641 117.563 115.700 0.371 0.000 2.531 99 S HA 0.203 4.673 4.470 0.000 0.000 0.279 99 S C -0.469 174.258 174.600 0.211 0.000 1.305 99 S CA -0.375 57.984 58.200 0.265 0.000 1.058 99 S CB -0.344 63.053 63.200 0.328 0.000 0.899 99 S HN 0.609 nan 8.310 nan 0.000 0.493 100 Y N 3.446 123.698 120.300 -0.079 0.000 2.597 100 Y HA 0.018 4.568 4.550 0.000 0.000 0.336 100 Y C 0.959 176.730 175.900 -0.214 0.000 1.216 100 Y CA 0.622 58.650 58.100 -0.121 0.000 1.463 100 Y CB 0.137 38.497 38.460 -0.167 0.000 1.303 100 Y HN 0.873 nan 8.280 nan 0.000 0.576 101 D N 4.709 124.577 120.400 -0.886 0.000 2.772 101 D HA -0.306 4.334 4.640 0.000 0.000 0.233 101 D C 0.070 175.756 176.300 -1.023 0.000 1.143 101 D CA 1.690 55.037 54.000 -1.088 0.000 0.700 101 D CB -1.141 39.078 40.800 -0.969 0.000 1.076 101 D HN 0.655 nan 8.370 nan 0.000 0.430 102 F N -4.090 115.474 119.950 -0.643 0.000 2.545 102 F HA -0.306 4.221 4.527 0.000 0.000 0.690 102 F C 1.316 176.971 175.800 -0.242 0.000 0.488 102 F CA 2.201 59.758 58.000 -0.739 0.000 0.791 102 F CB -2.186 36.208 39.000 -1.010 0.000 1.653 102 F HN 0.366 nan 8.300 nan 0.000 0.266 103 W N 0.914 122.184 121.300 -0.050 0.000 1.327 103 W HA 0.688 5.349 4.660 0.000 0.000 0.236 103 W C 0.255 176.699 176.519 -0.126 0.000 0.833 103 W CA -0.428 56.848 57.345 -0.115 0.000 1.639 103 W CB -0.990 28.320 29.460 -0.251 0.000 0.932 103 W HN 0.307 nan 8.180 nan 0.000 0.428 104 S N 0.853 116.503 115.700 -0.085 0.000 2.617 104 S HA 0.195 4.665 4.470 0.000 0.000 0.255 104 S C 0.668 175.211 174.600 -0.094 0.000 1.318 104 S CA -0.094 58.064 58.200 -0.070 0.000 0.978 104 S CB 0.673 63.832 63.200 -0.069 0.000 0.961 104 S HN 0.277 nan 8.310 nan 0.000 0.582 105 N N 0.626 119.214 118.700 -0.186 0.000 2.279 105 N HA 0.315 5.056 4.740 0.000 0.000 0.226 105 N C -0.247 174.885 175.510 -0.630 0.000 1.126 105 N CA 0.105 52.923 53.050 -0.386 0.000 0.846 105 N CB 0.493 38.807 38.487 -0.288 0.000 1.050 105 N HN 0.715 nan 8.380 nan 0.000 0.502 106 A N 0.239 122.768 122.820 -0.485 0.000 2.306 106 A HA 0.692 5.012 4.320 0.000 0.000 0.330 106 A C -0.666 176.564 177.584 -0.589 0.000 1.146 106 A CA -0.402 51.331 52.037 -0.505 0.000 0.827 106 A CB 0.584 19.409 19.000 -0.292 0.000 1.178 106 A HN 0.059 nan 8.150 nan 0.000 0.490 107 F N 0.795 120.583 119.950 -0.270 0.000 2.404 107 F HA 0.326 4.854 4.527 0.000 0.000 0.339 107 F C 1.085 176.777 175.800 -0.181 0.000 1.105 107 F CA -0.229 57.558 58.000 -0.355 0.000 1.087 107 F CB 1.535 40.209 39.000 -0.544 0.000 1.143 107 F HN 0.780 nan 8.300 nan 0.000 0.491 108 D N 1.852 122.253 120.400 0.000 0.000 2.628 108 D HA 0.205 4.846 4.640 0.000 0.000 0.258 108 D C 0.125 176.402 176.300 -0.039 0.000 1.165 108 D CA 1.015 55.027 54.000 0.020 0.000 0.991 108 D CB 0.258 41.065 40.800 0.012 0.000 1.104 108 D HN 0.335 nan 8.370 nan 0.000 0.438 109 I N 0.112 120.568 120.570 -0.190 0.000 2.493 109 I HA 0.342 4.512 4.170 0.000 0.000 0.298 109 I C -1.005 175.006 176.117 -0.176 0.000 0.998 109 I CA -0.844 60.369 61.300 -0.146 0.000 1.137 109 I CB 2.079 39.886 38.000 -0.322 0.000 1.310 109 I HN 0.034 nan 8.210 nan 0.000 0.445 110 W N 2.885 124.127 121.300 -0.096 0.000 2.761 110 W HA 0.660 5.320 4.660 0.000 0.000 0.340 110 W C 0.523 177.041 176.519 -0.002 0.000 1.072 110 W CA -0.395 56.903 57.345 -0.080 0.000 1.215 110 W CB 1.675 31.033 29.460 -0.170 0.000 1.420 110 W HN 0.494 nan 8.180 nan 0.000 0.519 111 G N 1.158 110.144 108.800 0.310 0.000 2.588 111 G HA2 0.181 4.141 3.960 0.000 0.000 0.278 111 G HA3 0.181 4.141 3.960 0.000 0.000 0.278 111 G C 0.664 175.773 174.900 0.349 0.000 1.307 111 G CA -0.271 44.988 45.100 0.265 0.000 1.016 111 G HN 0.506 nan 8.290 nan 0.000 0.503 112 Q N -0.451 119.499 119.800 0.249 0.000 2.389 112 Q HA 0.256 4.596 4.340 0.000 0.000 0.204 112 Q C 0.823 176.964 176.000 0.235 0.000 0.944 112 Q CA 1.115 57.051 55.803 0.222 0.000 0.908 112 Q CB -0.284 28.529 28.738 0.125 0.000 1.002 112 Q HN 1.876 nan 8.270 nan 0.000 0.493 113 G N 0.122 109.015 108.800 0.154 0.000 2.712 113 G HA2 -0.110 3.850 3.960 0.000 0.000 0.686 113 G HA3 -0.110 3.850 3.960 0.000 0.000 0.686 113 G C -1.169 173.690 174.900 -0.068 0.000 1.181 113 G CA -0.172 44.792 45.100 -0.226 0.000 0.762 113 G HN 0.337 nan 8.290 nan 0.000 0.641 114 T N 1.107 115.634 114.554 -0.044 0.000 2.921 114 T HA 0.583 4.933 4.350 0.000 0.000 0.297 114 T C 0.076 174.804 174.700 0.047 0.000 1.013 114 T CA -0.242 61.875 62.100 0.028 0.000 0.990 114 T CB 1.172 70.088 68.868 0.080 0.000 1.023 114 T HN 1.213 nan 8.240 nan 0.000 0.447 115 M N 5.834 125.447 119.600 0.022 0.000 2.185 115 M HA 0.596 5.076 4.480 0.000 0.000 0.357 115 M C -1.417 174.915 176.300 0.053 0.000 1.260 115 M CA -0.150 55.176 55.300 0.043 0.000 1.124 115 M CB 0.531 33.132 32.600 0.001 0.000 1.600 115 M HN 0.343 nan 8.290 nan 0.000 0.467 116 V N 4.816 124.803 119.914 0.121 0.000 2.487 116 V HA 0.577 4.697 4.120 0.000 0.000 0.298 116 V C -0.446 175.708 176.094 0.100 0.000 1.028 116 V CA -0.619 61.723 62.300 0.071 0.000 0.860 116 V CB 1.972 33.809 31.823 0.023 0.000 0.991 116 V HN 0.894 nan 8.190 nan 0.000 0.427 117 T N 4.262 118.850 114.554 0.057 0.000 2.809 117 T HA 0.501 4.851 4.350 0.000 0.000 0.284 117 T C -0.432 174.329 174.700 0.103 0.000 0.992 117 T CA -0.375 61.774 62.100 0.082 0.000 0.957 117 T CB 1.499 70.387 68.868 0.033 0.000 0.942 117 T HN 0.325 nan 8.240 nan 0.000 0.439 118 V N 3.369 123.361 119.914 0.130 0.000 2.311 118 V HA 0.743 4.864 4.120 0.000 0.000 0.275 118 V C 0.075 176.261 176.094 0.153 0.000 1.022 118 V CA -0.417 61.957 62.300 0.124 0.000 0.830 118 V CB 0.978 32.870 31.823 0.114 0.000 1.012 118 V HN 0.910 nan 8.190 nan 0.000 0.452 119 S N 2.625 118.425 115.700 0.168 0.000 2.543 119 S HA 0.322 4.793 4.470 0.000 0.000 0.273 119 S C 0.841 175.510 174.600 0.114 0.000 1.152 119 S CA 0.115 58.419 58.200 0.172 0.000 0.910 119 S CB 2.111 65.513 63.200 0.338 0.000 1.105 119 S HN 0.926 nan 8.310 nan 0.000 0.465 120 S N 2.971 118.697 115.700 0.044 0.000 2.489 120 S HA 0.301 4.771 4.470 0.000 0.000 0.228 120 S C 0.994 175.578 174.600 -0.027 0.000 0.995 120 S CA 0.376 58.584 58.200 0.014 0.000 0.934 120 S CB -0.421 62.777 63.200 -0.003 0.000 0.771 120 S HN 1.199 nan 8.310 nan 0.000 0.522 121 A N 1.529 124.284 122.820 -0.109 0.000 2.466 121 A HA 0.558 4.878 4.320 0.000 0.000 0.238 121 A C 0.423 177.955 177.584 -0.086 0.000 1.074 121 A CA -0.146 51.739 52.037 -0.253 0.000 0.774 121 A CB 0.233 18.797 19.000 -0.728 0.000 1.015 121 A HN 0.393 nan 8.150 nan 0.000 0.498 122 S N -0.473 115.198 115.700 -0.047 0.000 2.608 122 S HA 0.589 5.060 4.470 0.000 0.000 0.291 122 S C 0.545 175.290 174.600 0.241 0.000 1.146 122 S CA 0.044 58.305 58.200 0.101 0.000 1.043 122 S CB 0.582 63.817 63.200 0.059 0.000 1.037 122 S HN 1.306 nan 8.310 nan 0.000 0.520 123 T N 1.332 116.057 114.554 0.285 0.000 2.926 123 T HA 0.366 4.716 4.350 0.000 0.000 0.307 123 T C -0.389 174.486 174.700 0.290 0.000 1.059 123 T CA -0.332 61.980 62.100 0.354 0.000 1.122 123 T CB 0.376 69.379 68.868 0.225 0.000 0.972 123 T HN 0.612 nan 8.240 nan 0.000 0.545 124 K N 1.434 122.054 120.400 0.365 0.000 2.565 124 K HA 0.480 4.800 4.320 0.000 0.000 0.251 124 K C 0.057 176.812 176.600 0.258 0.000 0.956 124 K CA -0.732 55.709 56.287 0.257 0.000 0.809 124 K CB 1.668 34.286 32.500 0.196 0.000 1.267 124 K HN 0.971 nan 8.250 nan 0.000 0.438 125 G N 3.727 112.648 108.800 0.203 0.000 2.539 125 G HA2 0.357 4.317 3.960 0.000 0.000 0.258 125 G HA3 0.357 4.317 3.960 0.000 0.000 0.258 125 G C -2.405 172.509 174.900 0.024 0.000 1.202 125 G CA -0.876 44.306 45.100 0.136 0.000 0.851 125 G HN 0.401 nan 8.290 nan 0.000 0.556 126 P HA 0.283 nan 4.420 nan 0.000 0.278 126 P C -0.436 176.816 177.300 -0.081 0.000 1.258 126 P CA -0.447 62.638 63.100 -0.024 0.000 0.811 126 P CB 1.485 33.115 31.700 -0.116 0.000 1.063 127 S N -0.109 115.522 115.700 -0.116 0.000 2.541 127 S HA 0.444 4.914 4.470 0.000 0.000 0.283 127 S C -0.243 174.004 174.600 -0.589 0.000 1.196 127 S CA -0.563 57.432 58.200 -0.342 0.000 1.062 127 S CB 0.720 63.734 63.200 -0.309 0.000 1.009 127 S HN 0.197 nan 8.310 nan 0.000 0.502 128 V N 4.219 123.701 119.914 -0.720 0.000 2.444 128 V HA 0.565 4.686 4.120 0.000 0.000 0.294 128 V C -1.234 174.482 176.094 -0.629 0.000 1.022 128 V CA -0.605 61.368 62.300 -0.544 0.000 0.850 128 V CB 0.705 32.365 31.823 -0.271 0.000 0.992 128 V HN 0.733 nan 8.190 nan 0.000 0.426 129 F N 5.580 125.551 119.950 0.035 0.000 2.532 129 F HA 0.689 5.216 4.527 0.000 0.000 0.321 129 F C -2.281 173.555 175.800 0.059 0.000 1.089 129 F CA -2.956 55.069 58.000 0.042 0.000 0.926 129 F CB 2.027 41.053 39.000 0.044 0.000 1.168 129 F HN 0.266 nan 8.300 nan 0.000 0.459 130 P HA 0.264 nan 4.420 nan 0.000 0.279 130 P C -0.912 176.498 177.300 0.185 0.000 1.239 130 P CA -0.199 63.018 63.100 0.195 0.000 0.789 130 P CB 1.224 33.022 31.700 0.163 0.000 0.933 131 L N 2.285 123.618 121.223 0.184 0.000 2.314 131 L HA 0.450 4.790 4.340 0.000 0.000 0.275 131 L C 0.911 177.855 176.870 0.123 0.000 1.068 131 L CA -0.770 54.156 54.840 0.144 0.000 0.894 131 L CB 0.522 42.672 42.059 0.152 0.000 1.275 131 L HN 0.367 nan 8.230 nan 0.000 0.432 132 A N 5.144 128.023 122.820 0.099 0.000 2.407 132 A HA 0.614 4.934 4.320 0.000 0.000 0.248 132 A C -1.851 175.768 177.584 0.058 0.000 1.082 132 A CA -0.926 51.163 52.037 0.086 0.000 0.785 132 A CB -0.231 18.814 19.000 0.076 0.000 1.020 132 A HN 0.441 nan 8.150 nan 0.000 0.489 138 T N 0.780 115.345 114.554 0.018 0.000 3.148 138 T HA 0.396 4.746 4.350 0.000 0.000 0.253 138 T C 0.736 175.443 174.700 0.012 0.000 1.134 138 T CA 0.396 62.504 62.100 0.014 0.000 1.051 138 T CB -0.007 68.869 68.868 0.012 0.000 0.959 138 T HN 0.257 nan 8.240 nan 0.000 0.525 139 S N 0.814 116.521 115.700 0.012 0.000 2.672 139 S HA 0.596 5.066 4.470 0.000 0.000 0.276 139 S C 1.156 175.760 174.600 0.008 0.000 1.207 139 S CA -0.114 58.091 58.200 0.008 0.000 1.002 139 S CB 1.284 64.487 63.200 0.006 0.000 0.998 139 S HN 0.598 nan 8.310 nan 0.000 0.542 140 E N 0.106 120.308 120.200 0.005 0.000 2.630 140 E HA 0.391 4.741 4.350 0.000 0.000 0.218 140 E C 0.503 177.103 176.600 0.000 0.000 0.977 140 E CA -0.182 56.220 56.400 0.004 0.000 1.038 140 E CB 0.110 nan 29.700 nan 0.000 1.051 140 E HN 0.454 nan 8.360 nan 0.000 0.487 141 S N 0.052 115.751 115.700 -0.002 0.000 2.521 141 S HA 0.568 5.038 4.470 0.000 0.000 0.278 141 S C 0.799 175.391 174.600 -0.013 0.000 1.140 141 S CA 0.095 58.291 58.200 -0.007 0.000 1.028 141 S CB 1.066 64.262 63.200 -0.007 0.000 1.203 141 S HN 0.650 nan 8.310 nan 0.000 0.491 142 T N -0.973 113.569 114.554 -0.020 0.000 2.867 142 T HA 0.769 5.119 4.350 0.000 0.000 0.282 142 T C -0.462 174.214 174.700 -0.039 0.000 1.000 142 T CA -0.785 61.294 62.100 -0.034 0.000 1.042 142 T CB 1.162 70.007 68.868 -0.040 0.000 0.973 142 T HN 0.694 nan 8.240 nan 0.000 0.465 143 A N 1.791 124.575 122.820 -0.060 0.000 2.337 143 A HA 0.923 5.243 4.320 0.000 0.000 0.331 143 A C 0.013 177.536 177.584 -0.101 0.000 1.137 143 A CA -0.881 51.118 52.037 -0.064 0.000 0.807 143 A CB 1.070 20.036 19.000 -0.058 0.000 1.250 143 A HN 1.485 nan 8.150 nan 0.000 0.468 144 A N 0.637 123.410 122.820 -0.079 0.000 2.355 144 A HA 0.840 5.161 4.320 0.000 0.000 0.324 144 A C -0.741 176.793 177.584 -0.085 0.000 1.117 144 A CA -0.424 51.557 52.037 -0.092 0.000 0.785 144 A CB 0.678 19.657 19.000 -0.035 0.000 1.254 144 A HN 1.989 nan 8.150 nan 0.000 0.453 145 L N -1.137 120.012 121.223 -0.124 0.000 2.600 145 L HA 1.068 5.409 4.340 0.000 0.000 0.257 145 L C -0.051 176.818 176.870 -0.002 0.000 1.048 145 L CA 0.024 54.834 54.840 -0.051 0.000 0.869 145 L CB 1.188 43.204 42.059 -0.073 0.000 1.482 145 L HN 1.422 nan 8.230 nan 0.000 0.408 146 G N -1.495 107.426 108.800 0.201 0.000 2.489 146 G HA2 0.580 4.540 3.960 0.000 0.000 0.305 146 G HA3 0.580 4.540 3.960 0.000 0.000 0.305 146 G C -2.015 173.161 174.900 0.459 0.000 1.311 146 G CA -0.356 45.003 45.100 0.432 0.000 0.813 146 G HN 0.812 nan 8.290 nan 0.000 0.480 147 c N -0.316 118.522 118.600 0.397 0.000 2.441 147 c HA 0.672 5.243 4.570 0.000 0.000 0.318 147 c C -0.290 173.913 174.090 0.189 0.000 1.222 147 c CA -0.558 55.892 56.329 0.201 0.000 1.474 147 c CB 0.658 43.177 42.510 0.014 0.000 2.125 147 c HN 0.752 nan 8.230 nan 0.000 0.479 148 L N 4.770 126.106 121.223 0.188 0.000 2.260 148 L HA 0.574 4.914 4.340 0.000 0.000 0.289 148 L C -0.423 176.529 176.870 0.137 0.000 1.057 148 L CA 0.383 55.344 54.840 0.202 0.000 0.811 148 L CB 0.795 43.020 42.059 0.278 0.000 1.184 148 L HN 0.534 nan 8.230 nan 0.000 0.429 149 V N 6.125 126.114 119.914 0.125 0.000 2.318 149 V HA 0.417 4.537 4.120 0.000 0.000 0.271 149 V C 0.234 176.450 176.094 0.203 0.000 1.030 149 V CA -0.621 61.724 62.300 0.074 0.000 0.844 149 V CB 0.660 32.492 31.823 0.016 0.000 1.015 149 V HN 0.686 nan 8.190 nan 0.000 0.460 150 K N 2.714 123.207 120.400 0.156 0.000 2.203 150 K HA 0.398 4.718 4.320 0.000 0.000 0.251 150 K C -0.767 175.950 176.600 0.196 0.000 0.944 150 K CA -0.623 55.791 56.287 0.212 0.000 0.829 150 K CB 1.201 33.870 32.500 0.283 0.000 1.125 150 K HN 0.702 nan 8.250 nan 0.000 0.430 151 D N 2.191 122.671 120.400 0.132 0.000 2.956 151 D HA -0.223 4.417 4.640 0.000 0.000 0.240 151 D C -1.122 175.247 176.300 0.115 0.000 1.141 151 D CA 1.157 55.199 54.000 0.070 0.000 0.820 151 D CB -1.389 39.461 40.800 0.083 0.000 0.988 151 D HN 0.466 nan 8.370 nan 0.000 0.417 152 Y N -1.451 118.876 120.300 0.045 0.000 2.570 152 Y HA 0.816 5.366 4.550 0.000 0.000 0.345 152 Y C -1.059 174.969 175.900 0.213 0.000 1.014 152 Y CA -1.745 56.338 58.100 -0.028 0.000 1.063 152 Y CB 1.661 39.898 38.460 -0.373 0.000 1.272 152 Y HN -0.014 nan 8.280 nan 0.000 0.477 153 F N 3.356 123.439 119.950 0.223 0.000 2.650 153 F HA 0.663 5.191 4.527 0.000 0.000 0.310 153 F C -2.949 173.111 175.800 0.434 0.000 1.112 153 F CA -2.129 56.060 58.000 0.315 0.000 0.986 153 F CB 2.436 41.537 39.000 0.169 0.000 1.285 153 F HN 0.435 nan 8.300 nan 0.000 0.440 154 P HA 0.232 nan 4.420 nan 0.000 0.302 154 P C -1.014 176.257 177.300 -0.048 0.000 1.307 154 P CA -0.212 62.381 63.100 -0.845 0.000 0.754 154 P CB 0.921 32.103 31.700 -0.864 0.000 1.298 155 E N 0.139 120.179 120.200 -0.267 0.000 2.392 155 E HA 0.197 4.547 4.350 0.000 0.000 0.259 155 E C -1.761 174.798 176.600 -0.068 0.000 1.108 155 E CA -1.179 55.140 56.400 -0.134 0.000 0.916 155 E CB -0.341 29.125 29.700 -0.389 0.000 0.989 155 E HN 0.446 nan 8.360 nan 0.000 0.432 156 P HA 0.279 nan 4.420 nan 0.000 0.288 156 P C -1.238 176.074 177.300 0.021 0.000 1.297 156 P CA -0.559 62.538 63.100 -0.005 0.000 0.864 156 P CB 1.223 32.899 31.700 -0.040 0.000 1.237 157 V N 0.098 119.953 119.914 -0.098 0.000 2.769 157 V HA 0.577 4.697 4.120 0.000 0.000 0.312 157 V C -0.230 175.790 176.094 -0.122 0.000 1.061 157 V CA -0.375 61.812 62.300 -0.188 0.000 0.931 157 V CB 2.003 33.490 31.823 -0.560 0.000 1.010 157 V HN 0.907 nan 8.190 nan 0.000 0.433 158 T N 3.090 117.582 114.554 -0.105 0.000 2.859 158 T HA 0.806 5.156 4.350 0.000 0.000 0.281 158 T C -0.921 173.718 174.700 -0.103 0.000 1.005 158 T CA -0.622 61.430 62.100 -0.080 0.000 1.025 158 T CB 1.585 70.415 68.868 -0.062 0.000 0.977 158 T HN 0.521 nan 8.240 nan 0.000 0.458 159 V N 3.016 122.878 119.914 -0.087 0.000 2.638 159 V HA 0.757 4.877 4.120 0.000 0.000 0.306 159 V C 0.038 176.064 176.094 -0.113 0.000 1.052 159 V CA -0.774 61.445 62.300 -0.136 0.000 0.885 159 V CB 1.684 33.437 31.823 -0.117 0.000 0.999 159 V HN 1.295 nan 8.190 nan 0.000 0.424 160 S N 2.608 118.196 115.700 -0.187 0.000 2.667 160 S HA 0.832 5.303 4.470 0.000 0.000 0.292 160 S C -1.705 172.740 174.600 -0.258 0.000 1.126 160 S CA -0.808 57.332 58.200 -0.099 0.000 0.881 160 S CB 1.922 65.100 63.200 -0.035 0.000 1.132 160 S HN 0.520 nan 8.310 nan 0.000 0.492 161 W N 0.805 122.112 121.300 0.010 0.000 2.632 161 W HA 0.537 5.197 4.660 0.000 0.000 0.328 161 W C -0.180 176.366 176.519 0.044 0.000 1.044 161 W CA -0.268 57.100 57.345 0.038 0.000 1.225 161 W CB 0.842 30.330 29.460 0.046 0.000 1.396 161 W HN 0.823 nan 8.180 nan 0.000 0.499 162 N N 1.942 120.802 118.700 0.266 0.000 2.714 162 N HA -0.240 4.501 4.740 0.000 0.000 0.252 162 N C 0.050 175.611 175.510 0.086 0.000 1.014 162 N CA 1.661 54.805 53.050 0.158 0.000 0.735 162 N CB -1.704 36.889 38.487 0.178 0.000 0.924 162 N HN 0.548 nan 8.380 nan 0.000 0.540 163 S N -2.825 112.900 115.700 0.042 0.000 3.641 163 S HA -0.132 4.338 4.470 0.000 0.000 0.346 163 S C 1.397 176.014 174.600 0.028 0.000 1.074 163 S CA 1.734 59.943 58.200 0.015 0.000 1.026 163 S CB -1.635 61.570 63.200 0.008 0.000 0.908 163 S HN 1.660 nan 8.310 nan 0.000 0.479 164 G N -0.289 108.543 108.800 0.052 0.000 2.205 164 G HA2 -0.185 3.775 3.960 0.000 0.000 0.261 164 G HA3 -0.185 3.775 3.960 0.000 0.000 0.261 164 G C 0.968 175.905 174.900 0.062 0.000 0.980 164 G CA 0.978 46.111 45.100 0.054 0.000 0.632 164 G HN 1.756 nan 8.290 nan 0.000 0.533 165 A N -0.852 122.010 122.820 0.069 0.000 1.969 165 A HA 0.456 4.776 4.320 0.000 0.000 0.218 165 A C 1.339 178.969 177.584 0.077 0.000 1.169 165 A CA 1.758 53.833 52.037 0.062 0.000 0.635 165 A CB -0.000 19.034 19.000 0.057 0.000 0.810 165 A HN 1.299 nan 8.150 nan 0.000 0.445 166 L N 1.311 122.609 121.223 0.124 0.000 2.272 166 L HA 0.410 4.751 4.340 0.000 0.000 0.284 166 L C 0.987 177.917 176.870 0.099 0.000 1.045 166 L CA 0.865 55.776 54.840 0.118 0.000 0.842 166 L CB 0.877 43.049 42.059 0.187 0.000 1.224 166 L HN 0.331 nan 8.230 nan 0.000 0.430 167 T N -0.860 113.713 114.554 0.032 0.000 3.019 167 T HA 0.143 4.494 4.350 0.000 0.000 0.247 167 T C 0.877 175.538 174.700 -0.066 0.000 0.992 167 T CA 0.451 62.553 62.100 0.004 0.000 1.036 167 T CB -0.139 68.731 68.868 0.004 0.000 1.063 167 T HN 0.476 nan 8.240 nan 0.000 0.476 168 S N 0.902 116.561 115.700 -0.070 0.000 2.533 168 S HA 0.432 4.902 4.470 0.000 0.000 0.282 168 S C 1.617 176.119 174.600 -0.164 0.000 1.304 168 S CA 0.620 58.758 58.200 -0.102 0.000 1.063 168 S CB -0.470 62.690 63.200 -0.067 0.000 0.881 168 S HN 1.432 nan 8.310 nan 0.000 0.493 169 G N 2.922 111.592 108.800 -0.218 0.000 2.184 169 G HA2 -0.226 3.734 3.960 0.000 0.000 0.264 169 G HA3 -0.226 3.734 3.960 0.000 0.000 0.264 169 G C 0.142 174.784 174.900 -0.430 0.000 0.975 169 G CA 0.189 45.120 45.100 -0.281 0.000 0.642 169 G HN 1.006 nan 8.290 nan 0.000 0.536 170 V N 2.155 121.814 119.914 -0.425 0.000 2.649 170 V HA 0.514 4.634 4.120 0.000 0.000 0.292 170 V C 0.294 176.046 176.094 -0.570 0.000 1.055 170 V CA -0.353 61.720 62.300 -0.379 0.000 1.023 170 V CB 1.357 33.094 31.823 -0.143 0.000 0.992 170 V HN 0.373 nan 8.190 nan 0.000 0.480 171 H N 1.995 120.983 119.070 -0.137 0.000 2.924 171 H HA 0.371 4.927 4.556 0.000 0.000 0.333 171 H C -0.652 174.507 175.328 -0.281 0.000 0.979 171 H CA -0.443 55.437 56.048 -0.281 0.000 1.326 171 H CB 1.966 31.462 29.762 -0.442 0.000 1.600 171 H HN 0.554 nan 8.280 nan 0.000 0.520 172 T N 4.834 119.313 114.554 -0.125 0.000 2.772 172 T HA 0.315 4.665 4.350 0.000 0.000 0.288 172 T C 0.330 174.962 174.700 -0.112 0.000 0.994 172 T CA -0.513 61.572 62.100 -0.024 0.000 0.951 172 T CB 0.254 69.156 68.868 0.058 0.000 0.933 172 T HN 0.163 nan 8.240 nan 0.000 0.447 173 F N 3.405 123.429 119.950 0.124 0.000 2.406 173 F HA 0.399 4.927 4.527 0.000 0.000 0.327 173 F C -1.597 174.257 175.800 0.091 0.000 1.153 173 F CA -2.213 55.846 58.000 0.098 0.000 1.218 173 F CB -0.034 39.020 39.000 0.089 0.000 1.215 173 F HN 0.329 nan 8.300 nan 0.000 0.570 174 P HA 0.159 nan 4.420 nan 0.000 0.269 174 P C -1.076 176.344 177.300 0.200 0.000 1.209 174 P CA -0.379 62.829 63.100 0.180 0.000 0.776 174 P CB 0.407 32.196 31.700 0.148 0.000 0.876 175 A N 2.585 125.508 122.820 0.171 0.000 2.477 175 A HA 0.308 4.628 4.320 0.000 0.000 0.246 175 A C 0.021 177.742 177.584 0.228 0.000 1.078 175 A CA -0.168 51.995 52.037 0.210 0.000 0.770 175 A CB -0.071 19.022 19.000 0.155 0.000 1.011 175 A HN 0.454 nan 8.150 nan 0.000 0.494 176 V N 4.535 124.577 119.914 0.214 0.000 2.532 176 V HA 0.540 4.660 4.120 0.000 0.000 0.295 176 V C -0.418 175.758 176.094 0.136 0.000 1.041 176 V CA -0.891 61.508 62.300 0.165 0.000 0.926 176 V CB 1.425 33.299 31.823 0.084 0.000 0.992 176 V HN 0.896 nan 8.190 nan 0.000 0.457 177 L N 6.595 127.843 121.223 0.041 0.000 2.290 177 L HA 0.459 4.799 4.340 0.000 0.000 0.284 177 L C 0.178 176.961 176.870 -0.146 0.000 1.078 177 L CA 0.577 55.278 54.840 -0.233 0.000 0.815 177 L CB 1.033 42.933 42.059 -0.264 0.000 1.162 177 L HN 0.813 nan 8.230 nan 0.000 0.435 178 Q N 2.347 122.041 119.800 -0.176 0.000 2.193 178 Q HA 0.327 4.667 4.340 0.000 0.000 0.246 178 Q C 1.257 177.192 176.000 -0.108 0.000 0.959 178 Q CA -0.255 55.485 55.803 -0.105 0.000 0.904 178 Q CB 1.249 29.938 28.738 -0.081 0.000 1.238 178 Q HN 0.785 nan 8.270 nan 0.000 0.469 179 S N 0.345 116.001 115.700 -0.073 0.000 2.407 179 S HA -0.236 4.235 4.470 0.000 0.000 0.235 179 S C 1.783 176.335 174.600 -0.079 0.000 1.036 179 S CA 1.797 59.958 58.200 -0.065 0.000 1.013 179 S CB -0.381 62.791 63.200 -0.046 0.000 0.820 179 S HN 0.764 nan 8.310 nan 0.000 0.476 180 S N 0.708 116.358 115.700 -0.084 0.000 2.474 180 S HA 0.258 4.728 4.470 0.000 0.000 0.235 180 S C 1.676 176.197 174.600 -0.131 0.000 0.997 180 S CA 0.695 58.842 58.200 -0.089 0.000 0.949 180 S CB -0.598 62.561 63.200 -0.070 0.000 0.766 180 S HN 0.992 nan 8.310 nan 0.000 0.517 181 G N 0.521 109.219 108.800 -0.169 0.000 2.141 181 G HA2 -0.207 3.754 3.960 0.000 0.000 0.242 181 G HA3 -0.207 3.754 3.960 0.000 0.000 0.242 181 G C -0.163 174.573 174.900 -0.273 0.000 0.982 181 G CA 0.237 45.197 45.100 -0.233 0.000 0.662 181 G HN 0.530 nan 8.290 nan 0.000 0.527 182 L N -0.324 120.762 121.223 -0.229 0.000 2.331 182 L HA 0.691 5.031 4.340 0.000 0.000 0.275 182 L C 0.398 177.062 176.870 -0.343 0.000 1.022 182 L CA -1.569 53.157 54.840 -0.190 0.000 0.812 182 L CB 1.047 43.055 42.059 -0.085 0.000 1.257 182 L HN 0.058 nan 8.230 nan 0.000 0.435 183 Y N 0.462 120.549 120.300 -0.355 0.000 2.307 183 Y HA 0.456 5.006 4.550 0.000 0.000 0.324 183 Y C 0.652 176.216 175.900 -0.560 0.000 1.238 183 Y CA -0.171 57.601 58.100 -0.547 0.000 1.280 183 Y CB 1.733 39.650 38.460 -0.906 0.000 1.248 183 Y HN 0.598 nan 8.280 nan 0.000 0.508 184 S N 2.646 118.327 115.700 -0.033 0.000 2.588 184 S HA 0.895 5.365 4.470 0.000 0.000 0.275 184 S C -1.529 173.214 174.600 0.240 0.000 1.130 184 S CA -0.841 57.450 58.200 0.152 0.000 0.855 184 S CB 1.911 65.183 63.200 0.120 0.000 1.116 184 S HN 0.695 nan 8.310 nan 0.000 0.472 185 L N -1.731 119.668 121.223 0.293 0.000 2.568 185 L HA 0.950 5.290 4.340 0.000 0.000 0.257 185 L C -0.844 176.166 176.870 0.234 0.000 1.024 185 L CA -0.664 54.329 54.840 0.255 0.000 0.854 185 L CB 1.385 43.614 42.059 0.283 0.000 1.460 185 L HN 0.620 nan 8.230 nan 0.000 0.409 186 S N 0.120 115.983 115.700 0.271 0.000 2.532 186 S HA 0.815 5.285 4.470 0.000 0.000 0.301 186 S C -0.860 174.005 174.600 0.441 0.000 1.083 186 S CA -0.566 57.816 58.200 0.304 0.000 1.025 186 S CB 1.653 64.991 63.200 0.230 0.000 1.056 186 S HN 0.848 nan 8.310 nan 0.000 0.494 187 S N 1.940 117.866 115.700 0.378 0.000 2.502 187 S HA 0.767 5.237 4.470 0.000 0.000 0.304 187 S C -0.697 174.197 174.600 0.491 0.000 1.097 187 S CA -0.613 57.832 58.200 0.409 0.000 1.045 187 S CB 0.504 63.925 63.200 0.367 0.000 1.019 187 S HN 0.703 nan 8.310 nan 0.000 0.481 188 V N 2.316 122.441 119.914 0.353 0.000 3.001 188 V HA 1.000 5.120 4.120 0.000 0.000 0.314 188 V C -0.637 175.372 176.094 -0.140 0.000 1.099 188 V CA -0.746 61.657 62.300 0.171 0.000 0.989 188 V CB 1.469 33.427 31.823 0.225 0.000 1.040 188 V HN 0.736 nan 8.190 nan 0.000 0.434 189 V N 2.116 121.779 119.914 -0.419 0.000 2.888 189 V HA 0.802 4.923 4.120 0.000 0.000 0.309 189 V C -0.112 175.741 176.094 -0.401 0.000 1.114 189 V CA 0.484 62.453 62.300 -0.551 0.000 0.940 189 V CB 2.680 33.873 31.823 -1.050 0.000 1.021 189 V HN 1.460 nan 8.190 nan 0.000 0.426 190 T N 3.621 118.006 114.554 -0.282 0.000 2.795 190 T HA 0.803 5.153 4.350 0.000 0.000 0.282 190 T C -0.399 174.150 174.700 -0.253 0.000 0.980 190 T CA -0.201 61.769 62.100 -0.217 0.000 1.012 190 T CB 1.288 70.091 68.868 -0.108 0.000 0.936 190 T HN 1.555 nan 8.240 nan 0.000 0.457 191 V N -0.660 119.099 119.914 -0.258 0.000 3.130 191 V HA 0.821 4.941 4.120 0.000 0.000 0.310 191 V C -3.217 172.808 176.094 -0.115 0.000 1.158 191 V CA -3.393 58.772 62.300 -0.225 0.000 1.029 191 V CB 1.561 33.131 31.823 -0.420 0.000 1.057 191 V HN 0.635 nan 8.190 nan 0.000 0.436 192 P HA 0.261 nan 4.420 nan 0.000 0.267 192 P C 0.783 178.082 177.300 -0.001 0.000 1.205 192 P CA 0.353 63.444 63.100 -0.015 0.000 0.765 192 P CB 0.950 32.657 31.700 0.010 0.000 0.828 193 S N 2.003 117.701 115.700 -0.005 0.000 2.383 193 S HA -0.181 4.289 4.470 0.000 0.000 0.229 193 S C 1.904 176.520 174.600 0.028 0.000 1.030 193 S CA 1.962 60.166 58.200 0.007 0.000 1.002 193 S CB -0.881 62.321 63.200 0.002 0.000 0.829 193 S HN 0.691 nan 8.310 nan 0.000 0.467 194 S N 2.153 117.869 115.700 0.026 0.000 2.440 194 S HA -0.138 4.332 4.470 0.000 0.000 0.238 194 S C 1.848 176.477 174.600 0.049 0.000 1.010 194 S CA 1.320 59.539 58.200 0.031 0.000 0.972 194 S CB -0.701 62.513 63.200 0.023 0.000 0.774 194 S HN 0.653 nan 8.310 nan 0.000 0.501 195 S N 1.736 117.481 115.700 0.075 0.000 2.496 195 S HA 0.214 4.684 4.470 0.000 0.000 0.224 195 S C 1.696 176.384 174.600 0.147 0.000 0.996 195 S CA 0.252 58.521 58.200 0.114 0.000 0.927 195 S CB -0.795 62.517 63.200 0.186 0.000 0.774 195 S HN 0.515 nan 8.310 nan 0.000 0.524 196 L N 1.156 122.465 121.223 0.144 0.000 2.187 196 L HA 0.008 4.348 4.340 0.000 0.000 0.213 196 L C 2.626 179.560 176.870 0.108 0.000 1.100 196 L CA 1.213 56.154 54.840 0.168 0.000 0.765 196 L CB -0.742 41.382 42.059 0.109 0.000 0.904 196 L HN 0.570 nan 8.230 nan 0.000 0.437 197 G N -1.526 107.314 108.800 0.067 0.000 2.838 197 G HA2 -0.072 3.888 3.960 0.000 0.000 0.210 197 G HA3 -0.072 3.888 3.960 0.000 0.000 0.210 197 G C 1.446 176.358 174.900 0.019 0.000 1.153 197 G CA 0.847 45.971 45.100 0.040 0.000 0.778 197 G HN 0.423 nan 8.290 nan 0.000 0.539 198 T N -2.602 111.959 114.554 0.012 0.000 2.959 198 T HA 0.299 4.649 4.350 0.000 0.000 0.254 198 T C 0.545 175.211 174.700 -0.057 0.000 1.003 198 T CA -0.032 62.060 62.100 -0.013 0.000 0.950 198 T CB 0.505 69.372 68.868 -0.003 0.000 1.090 198 T HN 0.183 nan 8.240 nan 0.000 0.503 199 K N 1.808 122.143 120.400 -0.108 0.000 2.397 199 K HA 0.553 4.874 4.320 0.000 0.000 0.253 199 K C -1.121 175.218 176.600 -0.434 0.000 0.932 199 K CA -0.284 55.840 56.287 -0.273 0.000 0.795 199 K CB 1.839 34.125 32.500 -0.358 0.000 1.159 199 K HN -0.064 nan 8.250 nan 0.000 0.424 200 T N 4.085 118.434 114.554 -0.341 0.000 2.869 200 T HA 0.260 4.610 4.350 0.000 0.000 0.295 200 T C -0.941 173.523 174.700 -0.393 0.000 0.987 200 T CA 0.115 62.065 62.100 -0.250 0.000 1.109 200 T CB 0.052 68.869 68.868 -0.086 0.000 0.932 200 T HN 0.354 nan 8.240 nan 0.000 0.518 201 Y N 1.523 121.901 120.300 0.130 0.000 2.331 201 Y HA 0.423 4.973 4.550 0.000 0.000 0.338 201 Y C 0.805 176.872 175.900 0.278 0.000 0.976 201 Y CA -0.851 57.389 58.100 0.234 0.000 1.137 201 Y CB 1.340 39.939 38.460 0.231 0.000 1.172 201 Y HN 0.508 nan 8.280 nan 0.000 0.478 202 T N 3.077 117.846 114.554 0.358 0.000 2.809 202 T HA 0.352 4.702 4.350 0.000 0.000 0.284 202 T C -0.528 174.112 174.700 -0.099 0.000 0.992 202 T CA -0.743 61.428 62.100 0.119 0.000 0.957 202 T CB 0.163 69.053 68.868 0.037 0.000 0.942 202 T HN 0.797 nan 8.240 nan 0.000 0.439 203 c N 3.341 121.630 118.600 -0.517 0.000 2.369 203 c HA 0.634 5.205 4.570 0.000 0.000 0.358 203 c C 0.086 173.884 174.090 -0.487 0.000 1.274 203 c CA -1.111 54.607 56.329 -1.019 0.000 1.935 203 c CB -1.250 40.412 42.510 -1.412 0.000 2.431 203 c HN 0.879 nan 8.230 nan 0.000 0.545 204 N N 2.601 121.053 118.700 -0.412 0.000 2.546 204 N HA 0.495 5.235 4.740 0.000 0.000 0.238 204 N C -0.798 174.577 175.510 -0.225 0.000 0.984 204 N CA -0.447 52.460 53.050 -0.238 0.000 0.935 204 N CB 1.519 39.911 38.487 -0.158 0.000 1.122 204 N HN 0.646 nan 8.380 nan 0.000 0.510 205 V N 1.271 121.064 119.914 -0.202 0.000 2.509 205 V HA 0.332 4.452 4.120 0.000 0.000 0.284 205 V C -0.191 175.825 176.094 -0.130 0.000 1.047 205 V CA -0.263 61.930 62.300 -0.178 0.000 0.952 205 V CB 1.443 33.153 31.823 -0.187 0.000 0.988 205 V HN 0.619 nan 8.190 nan 0.000 0.469 206 D N 1.839 122.170 120.400 -0.115 0.000 2.686 206 D HA 0.224 4.864 4.640 0.000 0.000 0.249 206 D C -0.711 175.559 176.300 -0.050 0.000 1.260 206 D CA -0.370 53.585 54.000 -0.076 0.000 0.910 206 D CB 1.086 41.842 40.800 -0.073 0.000 1.323 206 D HN 0.672 nan 8.370 nan 0.000 0.561 207 H N 4.882 123.862 119.070 -0.150 0.000 2.572 207 H HA 0.214 4.770 4.556 0.000 0.000 0.248 207 H C 0.681 175.955 175.328 -0.089 0.000 1.397 207 H CA -0.343 55.613 56.048 -0.154 0.000 1.319 207 H CB 0.734 30.397 29.762 -0.165 0.000 1.452 207 H HN 0.368 nan 8.280 nan 0.000 0.535 208 K N 2.252 122.520 120.400 -0.220 0.000 2.113 208 K HA -0.122 4.198 4.320 0.000 0.000 0.208 208 K C -0.958 175.478 176.600 -0.274 0.000 1.047 208 K CA 1.302 57.471 56.287 -0.196 0.000 0.928 208 K CB -0.650 31.769 32.500 -0.135 0.000 0.716 208 K HN 0.478 nan 8.250 nan 0.000 0.446 209 P HA -0.174 nan 4.420 nan 0.000 0.216 209 P C 1.053 178.189 177.300 -0.273 0.000 1.150 209 P CA 1.642 64.503 63.100 -0.398 0.000 0.843 209 P CB 0.017 31.388 31.700 -0.547 0.000 0.787 210 S N -2.720 112.791 115.700 -0.315 0.000 2.582 210 S HA 0.130 4.600 4.470 0.000 0.000 0.234 210 S C 0.548 175.141 174.600 -0.013 0.000 0.961 210 S CA -0.440 57.748 58.200 -0.020 0.000 0.953 210 S CB -1.113 62.222 63.200 0.226 0.000 0.800 210 S HN -0.001 nan 8.310 nan 0.000 0.471 211 N N 1.156 119.816 118.700 -0.066 0.000 2.696 211 N HA -0.128 4.612 4.740 0.000 0.000 0.249 211 N C -0.943 174.557 175.510 -0.016 0.000 1.090 211 N CA 1.473 54.499 53.050 -0.041 0.000 0.716 211 N CB -2.010 36.462 38.487 -0.026 0.000 1.020 211 N HN 0.551 nan 8.380 nan 0.000 0.548 212 T N 1.011 115.567 114.554 0.004 0.000 2.743 212 T HA 0.348 4.699 4.350 0.000 0.000 0.292 212 T C 0.520 175.216 174.700 -0.006 0.000 0.972 212 T CA -0.443 61.669 62.100 0.019 0.000 0.967 212 T CB 1.770 70.680 68.868 0.069 0.000 0.926 212 T HN -0.006 nan 8.240 nan 0.000 0.459 213 K N 2.346 122.730 120.400 -0.027 0.000 2.207 213 K HA 0.755 5.075 4.320 0.000 0.000 0.255 213 K C -1.165 175.401 176.600 -0.057 0.000 0.941 213 K CA -0.842 55.416 56.287 -0.047 0.000 0.825 213 K CB 2.117 34.589 32.500 -0.046 0.000 1.119 213 K HN 0.290 nan 8.250 nan 0.000 0.430 214 V N 2.341 122.207 119.914 -0.080 0.000 2.686 214 V HA 0.241 4.361 4.120 0.000 0.000 0.306 214 V C -1.269 174.761 176.094 -0.107 0.000 1.065 214 V CA -1.041 61.205 62.300 -0.090 0.000 0.894 214 V CB 2.107 33.864 31.823 -0.110 0.000 1.004 214 V HN 0.712 nan 8.190 nan 0.000 0.424 215 D N 3.390 123.737 120.400 -0.088 0.000 2.381 215 D HA 0.528 5.168 4.640 0.000 0.000 0.235 215 D C -0.475 175.779 176.300 -0.077 0.000 1.068 215 D CA -0.499 53.445 54.000 -0.093 0.000 0.832 215 D CB 2.233 42.993 40.800 -0.066 0.000 1.101 215 D HN 0.387 nan 8.370 nan 0.000 0.515 216 K N 2.156 122.499 120.400 -0.095 0.000 2.483 216 K HA 0.301 4.621 4.320 0.000 0.000 0.256 216 K C -0.503 176.092 176.600 -0.008 0.000 0.961 216 K CA -0.606 55.650 56.287 -0.052 0.000 0.873 216 K CB 0.776 33.235 32.500 -0.069 0.000 1.107 216 K HN 0.148 nan 8.250 nan 0.000 0.432 217 R N 2.504 123.023 120.500 0.032 0.000 2.401 217 R HA 0.188 4.528 4.340 0.000 0.000 0.299 217 R C -0.458 175.916 176.300 0.123 0.000 1.064 217 R CA -0.397 55.752 56.100 0.082 0.000 1.000 217 R CB 0.591 30.929 30.300 0.063 0.000 0.973 217 R HN 0.239 nan 8.270 nan 0.000 0.438 218 V N 4.936 124.972 119.914 0.202 0.000 2.270 218 V HA 0.068 4.188 4.120 0.000 0.000 0.263 218 V C 0.457 176.671 176.094 0.201 0.000 1.066 218 V CA -0.428 62.004 62.300 0.220 0.000 0.857 218 V CB 0.334 32.349 31.823 0.321 0.000 1.099 218 V HN 0.761 nan 8.190 nan 0.000 0.476 219 E N 2.846 123.132 120.200 0.143 0.000 2.248 219 E HA 0.566 4.916 4.350 0.000 0.000 0.272 219 E C -0.249 176.412 176.600 0.102 0.000 1.008 219 E CA -0.685 55.788 56.400 0.120 0.000 0.856 219 E CB 1.504 31.256 29.700 0.087 0.000 1.120 219 E HN 0.397 nan 8.360 nan 0.000 0.397 220 S N 0.000 115.755 115.700 0.091 0.000 2.498 220 S HA 0.000 4.470 4.470 0.000 0.000 0.327 220 S CA 0.000 58.242 58.200 0.071 0.000 1.107 220 S CB 0.000 63.237 63.200 0.063 0.000 0.593 220 S HN 0.000 nan 8.310 nan 0.000 0.517