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 2r4s_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLQQSGAE LARPGASVKL ScKASGYIFT DYYINWVRQR TGQGFEWIGE DATA SEQUENCE IYPGSGNIDY NERFKDKATL TADKSSSTAY MQLSSLTSED SAVYFcVRGF DATA SEQUENCE GYWGQGTTLT VSSAKTTPPS VYPLAPGSAA QTNSAVTLGc LVKGYFPEPV DATA SEQUENCE TVTWNSGSLS SGVHTFPAVL QSDLYTLSSS VTVPSSTWPS ETVTcNVAHP DATA SEQUENCE ASSTKVDKKI VPRDCGC 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 0.000 176.565 176.600 -0.059 0.000 1.382 1 E CA 0.000 56.384 56.400 -0.026 0.000 0.976 1 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 2 V N 1.934 121.766 119.914 -0.137 0.000 2.709 2 V HA 0.627 4.747 4.120 -0.000 0.000 0.308 2 V C -0.509 175.385 176.094 -0.332 0.000 1.062 2 V CA -0.628 61.514 62.300 -0.263 0.000 0.901 2 V CB 2.036 33.552 31.823 -0.512 0.000 1.003 2 V HN 0.519 nan 8.190 nan 0.000 0.425 3 Q N 3.828 123.522 119.800 -0.176 0.000 2.805 3 Q HA 0.538 4.878 4.340 -0.000 0.000 0.257 3 Q C -2.531 173.588 176.000 0.198 0.000 0.977 3 Q CA -0.978 54.872 55.803 0.078 0.000 0.901 3 Q CB 1.618 30.440 28.738 0.141 0.000 1.778 3 Q HN 0.464 nan 8.270 nan 0.000 0.441 4 L N 1.926 123.336 121.223 0.311 0.000 2.295 4 L HA 0.395 4.735 4.340 -0.000 0.000 0.281 4 L C 0.066 177.026 176.870 0.150 0.000 1.018 4 L CA -0.194 54.771 54.840 0.208 0.000 0.841 4 L CB 1.530 43.702 42.059 0.189 0.000 1.218 4 L HN 0.540 nan 8.230 nan 0.000 0.424 5 Q N 2.539 122.401 119.800 0.103 0.000 2.340 5 Q HA 0.408 4.747 4.340 -0.000 0.000 0.249 5 Q C -0.641 175.402 176.000 0.072 0.000 0.957 5 Q CA -0.003 55.847 55.803 0.079 0.000 0.882 5 Q CB 1.447 30.216 28.738 0.050 0.000 1.235 5 Q HN 0.534 nan 8.270 nan 0.000 0.439 6 Q N -0.455 119.389 119.800 0.073 0.000 2.416 6 Q HA 0.240 4.580 4.340 -0.000 0.000 0.281 6 Q C 0.142 176.179 176.000 0.061 0.000 1.067 6 Q CA -0.335 55.517 55.803 0.081 0.000 0.809 6 Q CB 1.944 30.738 28.738 0.094 0.000 1.418 6 Q HN 0.658 nan 8.270 nan 0.000 0.411 7 S N 0.260 115.997 115.700 0.062 0.000 2.383 7 S HA -0.126 4.344 4.470 -0.000 0.000 0.229 7 S C 1.300 175.917 174.600 0.029 0.000 1.030 7 S CA 1.350 59.575 58.200 0.041 0.000 1.002 7 S CB -0.353 62.871 63.200 0.041 0.000 0.829 7 S HN 1.008 nan 8.310 nan 0.000 0.467 8 G N 1.068 109.885 108.800 0.028 0.000 2.507 8 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.240 8 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.240 8 G C 0.103 175.005 174.900 0.002 0.000 1.119 8 G CA 0.271 45.377 45.100 0.011 0.000 0.664 8 G HN 1.318 nan 8.290 nan 0.000 0.516 9 A N -0.285 122.539 122.820 0.007 0.000 2.402 9 A HA 0.770 5.090 4.320 -0.000 0.000 0.291 9 A C -0.796 176.791 177.584 0.004 0.000 1.051 9 A CA 0.599 52.638 52.037 0.003 0.000 0.716 9 A CB 1.826 20.831 19.000 0.009 0.000 1.223 9 A HN 0.996 nan 8.150 nan 0.000 0.425 10 E N 2.256 122.458 120.200 0.003 0.000 2.302 10 E HA 0.463 4.813 4.350 -0.000 0.000 0.263 10 E C -1.832 174.775 176.600 0.012 0.000 0.897 10 E CA -0.427 55.976 56.400 0.005 0.000 0.809 10 E CB 1.209 30.907 29.700 -0.003 0.000 1.270 10 E HN 0.538 nan 8.360 nan 0.000 0.410 11 L N 3.329 124.571 121.223 0.031 0.000 2.307 11 L HA 0.916 5.256 4.340 -0.000 0.000 0.282 11 L C -0.996 175.910 176.870 0.059 0.000 1.051 11 L CA -0.344 54.535 54.840 0.066 0.000 0.804 11 L CB 0.911 43.042 42.059 0.120 0.000 1.197 11 L HN 0.753 nan 8.230 nan 0.000 0.431 12 A N 5.946 128.807 122.820 0.070 0.000 2.488 12 A HA 0.614 4.934 4.320 -0.000 0.000 0.298 12 A C -0.571 177.052 177.584 0.066 0.000 1.044 12 A CA -0.748 51.319 52.037 0.051 0.000 0.693 12 A CB 1.348 20.360 19.000 0.021 0.000 1.272 12 A HN 0.760 nan 8.150 nan 0.000 0.402 13 R N 2.327 122.858 120.500 0.052 0.000 2.490 13 R HA 0.345 4.685 4.340 -0.000 0.000 0.280 13 R C -2.269 174.055 176.300 0.039 0.000 1.077 13 R CA -1.471 54.659 56.100 0.050 0.000 1.065 13 R CB 0.512 30.833 30.300 0.035 0.000 1.003 13 R HN 0.530 nan 8.270 nan 0.000 0.470 14 P HA -0.093 nan 4.420 nan 0.000 0.264 14 P C 0.418 177.730 177.300 0.021 0.000 1.193 14 P CA 0.804 63.924 63.100 0.034 0.000 0.763 14 P CB 0.800 32.521 31.700 0.036 0.000 0.810 15 G N 1.741 110.550 108.800 0.015 0.000 2.241 15 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.244 15 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.244 15 G C 0.558 175.460 174.900 0.002 0.000 0.998 15 G CA 0.325 45.429 45.100 0.007 0.000 0.621 15 G HN 0.844 nan 8.290 nan 0.000 0.519 16 A N -0.306 122.517 122.820 0.004 0.000 2.662 16 A HA 0.834 5.154 4.320 -0.000 0.000 0.234 16 A C 0.995 178.572 177.584 -0.011 0.000 1.851 16 A CA 1.302 53.338 52.037 -0.001 0.000 0.877 16 A CB 0.233 19.235 19.000 0.004 0.000 1.697 16 A HN 2.028 nan 8.150 nan 0.000 0.700 17 S N -1.626 114.064 115.700 -0.017 0.000 2.605 17 S HA 0.475 4.945 4.470 -0.000 0.000 0.279 17 S C -0.816 173.761 174.600 -0.038 0.000 1.166 17 S CA -0.149 58.032 58.200 -0.031 0.000 0.975 17 S CB 0.457 63.638 63.200 -0.033 0.000 1.111 17 S HN 1.841 nan 8.310 nan 0.000 0.465 18 V N 2.186 122.065 119.914 -0.058 0.000 2.973 18 V HA 0.782 4.902 4.120 -0.000 0.000 0.314 18 V C -0.064 175.983 176.094 -0.079 0.000 1.066 18 V CA -0.742 61.520 62.300 -0.063 0.000 1.021 18 V CB 1.655 33.426 31.823 -0.086 0.000 1.076 18 V HN 0.962 nan 8.190 nan 0.000 0.462 19 K N 2.340 122.707 120.400 -0.055 0.000 2.895 19 K HA 0.415 4.734 4.320 -0.000 0.000 0.191 19 K C -1.346 175.255 176.600 0.001 0.000 1.117 19 K CA -0.703 55.559 56.287 -0.041 0.000 0.988 19 K CB 0.649 33.145 32.500 -0.006 0.000 1.181 19 K HN 0.636 nan 8.250 nan 0.000 0.598 20 L N 2.083 123.256 121.223 -0.082 0.000 2.506 20 L HA 0.106 4.446 4.340 -0.000 0.000 0.281 20 L C 0.865 177.737 176.870 0.003 0.000 1.228 20 L CA 0.638 55.458 54.840 -0.033 0.000 0.850 20 L CB 0.690 42.717 42.059 -0.053 0.000 1.110 20 L HN 0.669 nan 8.230 nan 0.000 0.496 21 S N 0.970 116.715 115.700 0.076 0.000 2.751 21 S HA 0.759 5.229 4.470 -0.000 0.000 0.310 21 S C -0.636 174.062 174.600 0.163 0.000 1.128 21 S CA -0.758 57.398 58.200 -0.072 0.000 0.931 21 S CB 1.974 65.024 63.200 -0.250 0.000 1.177 21 S HN 0.781 nan 8.310 nan 0.000 0.530 22 c N 1.551 120.182 118.600 0.051 0.000 3.226 22 c HA 0.499 5.069 4.570 -0.000 0.000 0.365 22 c C -0.771 173.334 174.090 0.024 0.000 1.027 22 c CA -0.502 55.891 56.329 0.106 0.000 1.319 22 c CB -0.531 42.073 42.510 0.156 0.000 1.718 22 c HN 1.070 nan 8.230 nan 0.000 0.554 23 K N 4.033 124.425 120.400 -0.013 0.000 2.220 23 K HA 0.574 4.894 4.320 -0.000 0.000 0.283 23 K C 0.515 177.118 176.600 0.005 0.000 1.098 23 K CA 0.123 56.378 56.287 -0.053 0.000 0.928 23 K CB 0.421 32.887 32.500 -0.057 0.000 1.214 23 K HN 0.837 nan 8.250 nan 0.000 0.442 24 A N 3.073 125.907 122.820 0.024 0.000 2.409 24 A HA 0.320 4.640 4.320 -0.000 0.000 0.262 24 A C -0.510 177.092 177.584 0.030 0.000 1.113 24 A CA -0.321 51.809 52.037 0.155 0.000 0.790 24 A CB 0.348 19.590 19.000 0.405 0.000 1.046 24 A HN 0.719 nan 8.150 nan 0.000 0.496 25 S N 1.165 116.920 115.700 0.092 0.000 2.446 25 S HA 0.613 5.083 4.470 -0.000 0.000 0.230 25 S C 0.029 174.674 174.600 0.075 0.000 1.051 25 S CA 0.045 58.261 58.200 0.027 0.000 1.113 25 S CB 0.612 63.807 63.200 -0.009 0.000 1.184 25 S HN 2.225 nan 8.310 nan 0.000 0.435 26 G N 1.147 110.020 108.800 0.121 0.000 4.362 26 G HA2 0.279 4.239 3.960 -0.000 0.000 0.220 26 G HA3 0.279 4.239 3.960 -0.000 0.000 0.220 26 G C -0.534 174.502 174.900 0.225 0.000 0.795 26 G CA 0.333 45.503 45.100 0.117 0.000 0.920 26 G HN 1.512 nan 8.290 nan 0.000 0.715 27 Y N -0.972 119.330 120.300 0.004 0.000 2.853 27 Y HA 0.727 5.277 4.550 -0.000 0.000 0.326 27 Y C -1.046 174.910 175.900 0.093 0.000 1.384 27 Y CA -2.696 55.435 58.100 0.052 0.000 1.077 27 Y CB 0.476 38.980 38.460 0.074 0.000 1.395 27 Y HN -0.009 nan 8.280 nan 0.000 0.451 28 I N 3.305 123.855 120.570 -0.034 0.000 2.294 28 I HA 0.089 4.258 4.170 -0.000 0.000 0.295 28 I C 0.824 176.783 176.117 -0.263 0.000 1.098 28 I CA -0.099 61.123 61.300 -0.131 0.000 1.277 28 I CB 0.083 38.074 38.000 -0.016 0.000 1.434 28 I HN 0.675 nan 8.210 nan 0.000 0.498 29 F N 4.558 124.148 119.950 -0.601 0.000 2.050 29 F HA -0.348 4.179 4.527 -0.000 0.000 0.294 29 F C 2.236 177.896 175.800 -0.234 0.000 1.113 29 F CA 2.171 59.874 58.000 -0.494 0.000 1.225 29 F CB -0.393 38.431 39.000 -0.293 0.000 0.953 29 F HN 0.381 nan 8.300 nan 0.000 0.501 30 T N -0.491 113.975 114.554 -0.147 0.000 4.313 30 T HA 0.188 4.537 4.350 -0.000 0.000 0.272 30 T C -0.322 174.222 174.700 -0.259 0.000 1.298 30 T CA 0.484 62.394 62.100 -0.318 0.000 1.124 30 T CB -0.880 67.849 68.868 -0.232 0.000 1.352 30 T HN 0.349 nan 8.240 nan 0.000 1.013 31 D N 0.965 121.234 120.400 -0.219 0.000 2.475 31 D HA 0.219 4.859 4.640 -0.000 0.000 0.306 31 D C -1.187 174.849 176.300 -0.440 0.000 1.304 31 D CA -0.076 53.768 54.000 -0.259 0.000 0.862 31 D CB 0.623 41.288 40.800 -0.225 0.000 1.306 31 D HN 0.439 nan 8.370 nan 0.000 0.494 32 Y N -0.227 120.047 120.300 -0.043 0.000 2.519 32 Y HA 0.384 4.934 4.550 -0.000 0.000 0.336 32 Y C -0.726 175.152 175.900 -0.037 0.000 1.089 32 Y CA -1.501 56.610 58.100 0.019 0.000 1.025 32 Y CB 0.843 39.371 38.460 0.113 0.000 1.318 32 Y HN -0.247 nan 8.280 nan 0.000 0.452 33 Y N 2.882 123.331 120.300 0.248 0.000 2.289 33 Y HA 0.644 5.193 4.550 -0.000 0.000 0.332 33 Y C 0.452 176.339 175.900 -0.023 0.000 1.324 33 Y CA -1.506 56.672 58.100 0.130 0.000 1.478 33 Y CB 0.558 39.105 38.460 0.146 0.000 1.378 33 Y HN 0.436 nan 8.280 nan 0.000 0.558 34 I N -0.716 119.923 120.570 0.115 0.000 2.548 34 I HA 0.509 4.678 4.170 -0.000 0.000 0.287 34 I C -1.347 174.727 176.117 -0.072 0.000 1.103 34 I CA -0.822 60.447 61.300 -0.052 0.000 1.049 34 I CB 1.675 39.639 38.000 -0.059 0.000 1.232 34 I HN 0.592 nan 8.210 nan 0.000 0.429 35 N N 4.215 122.801 118.700 -0.190 0.000 2.447 35 N HA 0.411 5.151 4.740 -0.000 0.000 0.271 35 N C -1.657 173.748 175.510 -0.176 0.000 1.226 35 N CA -0.454 52.575 53.050 -0.036 0.000 0.980 35 N CB 1.065 39.611 38.487 0.098 0.000 1.206 35 N HN 0.584 nan 8.380 nan 0.000 0.558 36 W N 0.708 122.007 121.300 -0.001 0.000 2.521 36 W HA 0.386 5.046 4.660 -0.000 0.000 0.310 36 W C -0.931 175.608 176.519 0.032 0.000 1.000 36 W CA -0.508 56.861 57.345 0.039 0.000 1.353 36 W CB 0.920 30.377 29.460 -0.006 0.000 1.276 36 W HN 0.037 nan 8.180 nan 0.000 0.417 37 V N 4.183 124.291 119.914 0.324 0.000 2.481 37 V HA 0.484 4.604 4.120 -0.000 0.000 0.286 37 V C 0.316 176.625 176.094 0.358 0.000 1.042 37 V CA -1.086 61.439 62.300 0.376 0.000 0.928 37 V CB 1.530 33.676 31.823 0.539 0.000 0.986 37 V HN 0.405 nan 8.190 nan 0.000 0.462 38 R N 4.135 124.722 120.500 0.145 0.000 2.346 38 R HA 0.486 4.825 4.340 -0.000 0.000 0.311 38 R C -0.671 175.642 176.300 0.021 0.000 0.983 38 R CA -0.483 55.530 56.100 -0.144 0.000 0.880 38 R CB 1.160 31.241 30.300 -0.365 0.000 1.100 38 R HN 0.831 nan 8.270 nan 0.000 0.453 39 Q N 5.459 125.213 119.800 -0.077 0.000 2.490 39 Q HA 0.185 4.525 4.340 -0.000 0.000 0.255 39 Q C -0.800 175.083 176.000 -0.195 0.000 0.997 39 Q CA -0.568 55.120 55.803 -0.191 0.000 0.709 39 Q CB 1.213 29.761 28.738 -0.317 0.000 1.255 39 Q HN 0.665 nan 8.270 nan 0.000 0.486 40 R N 0.991 121.398 120.500 -0.156 0.000 2.944 40 R HA 0.040 4.379 4.340 -0.000 0.000 0.279 40 R C 0.521 176.764 176.300 -0.095 0.000 1.048 40 R CA 0.699 56.740 56.100 -0.099 0.000 1.196 40 R CB 0.548 30.820 30.300 -0.046 0.000 1.134 40 R HN 0.650 nan 8.270 nan 0.000 0.525 41 T N -0.470 114.053 114.554 -0.051 0.000 2.625 41 T HA 0.230 4.580 4.350 -0.000 0.000 0.357 41 T C 0.997 175.666 174.700 -0.051 0.000 1.053 41 T CA 0.697 62.772 62.100 -0.041 0.000 1.037 41 T CB -0.265 68.599 68.868 -0.007 0.000 1.123 41 T HN 0.806 nan 8.240 nan 0.000 0.520 42 G N 0.743 109.522 108.800 -0.036 0.000 2.634 42 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.309 42 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.309 42 G C -0.263 174.592 174.900 -0.075 0.000 1.265 42 G CA 1.109 46.186 45.100 -0.038 0.000 0.998 42 G HN 0.993 nan 8.290 nan 0.000 0.551 43 Q N -0.912 118.839 119.800 -0.081 0.000 2.605 43 Q HA 0.630 4.970 4.340 -0.000 0.000 0.296 43 Q C -0.048 175.868 176.000 -0.141 0.000 1.056 43 Q CA -0.120 55.605 55.803 -0.131 0.000 0.778 43 Q CB 2.219 30.907 28.738 -0.084 0.000 1.497 43 Q HN 2.445 nan 8.270 nan 0.000 0.443 44 G N 0.028 108.702 108.800 -0.209 0.000 2.592 44 G HA2 0.104 4.064 3.960 -0.000 0.000 0.685 44 G HA3 0.104 4.064 3.960 -0.000 0.000 0.685 44 G C -1.810 172.933 174.900 -0.261 0.000 1.278 44 G CA -1.068 43.962 45.100 -0.116 0.000 0.822 44 G HN 0.247 nan 8.290 nan 0.000 0.652 45 F N 0.827 120.813 119.950 0.060 0.000 2.520 45 F HA 0.667 5.193 4.527 -0.000 0.000 0.322 45 F C 0.444 176.327 175.800 0.138 0.000 1.103 45 F CA -0.451 57.612 58.000 0.106 0.000 0.926 45 F CB 2.514 41.576 39.000 0.104 0.000 1.154 45 F HN 0.656 nan 8.300 nan 0.000 0.453 46 E N 2.161 122.582 120.200 0.368 0.000 2.343 46 E HA 0.150 4.500 4.350 -0.000 0.000 0.260 46 E C -1.619 175.185 176.600 0.339 0.000 0.908 46 E CA -0.954 55.654 56.400 0.345 0.000 0.814 46 E CB 1.011 30.912 29.700 0.335 0.000 1.302 46 E HN 0.615 nan 8.360 nan 0.000 0.408 47 W N 5.783 127.177 121.300 0.156 0.000 2.347 47 W HA 0.106 4.766 4.660 -0.000 0.000 0.333 47 W C -0.184 176.320 176.519 -0.025 0.000 1.383 47 W CA 0.050 57.462 57.345 0.111 0.000 1.283 47 W CB 0.472 30.015 29.460 0.138 0.000 1.253 47 W HN 0.711 nan 8.180 nan 0.000 0.563 48 I N 5.963 126.132 120.570 -0.667 0.000 3.603 48 I HA 0.314 4.484 4.170 -0.000 0.000 0.297 48 I C 1.350 176.851 176.117 -1.027 0.000 1.269 48 I CA 0.673 61.346 61.300 -1.046 0.000 1.361 48 I CB -0.769 36.737 38.000 -0.823 0.000 1.063 48 I HN 0.653 nan 8.210 nan 0.000 0.448 49 G N 1.197 108.988 108.800 -1.683 0.000 2.347 49 G HA2 0.081 4.040 3.960 -0.000 0.000 0.321 49 G HA3 0.081 4.040 3.960 -0.000 0.000 0.321 49 G C -1.636 172.987 174.900 -0.462 0.000 1.412 49 G CA -0.763 43.531 45.100 -1.343 0.000 0.990 49 G HN 0.061 nan 8.290 nan 0.000 0.637 50 E N -0.441 119.735 120.200 -0.041 0.000 2.292 50 E HA 0.618 4.967 4.350 -0.000 0.000 0.272 50 E C -1.297 175.333 176.600 0.050 0.000 0.881 50 E CA -0.936 55.546 56.400 0.136 0.000 0.754 50 E CB 2.039 31.880 29.700 0.234 0.000 1.201 50 E HN 0.598 nan 8.360 nan 0.000 0.425 51 I N 4.832 125.473 120.570 0.120 0.000 2.545 51 I HA 0.312 4.482 4.170 -0.000 0.000 0.292 51 I C -1.855 174.408 176.117 0.243 0.000 1.040 51 I CA -0.706 60.672 61.300 0.129 0.000 1.068 51 I CB 1.533 39.586 38.000 0.089 0.000 1.251 51 I HN 0.720 nan 8.210 nan 0.000 0.424 52 Y N 10.706 131.083 120.300 0.128 0.000 2.676 52 Y HA 0.419 4.969 4.550 -0.000 0.000 0.338 52 Y C -1.639 174.227 175.900 -0.057 0.000 1.057 52 Y CA -2.359 55.779 58.100 0.063 0.000 1.314 52 Y CB 0.514 39.013 38.460 0.064 0.000 1.164 52 Y HN 0.425 nan 8.280 nan 0.000 0.509 53 P HA -0.272 nan 4.420 nan 0.000 0.217 53 P C 1.526 178.564 177.300 -0.437 0.000 1.158 53 P CA 2.478 65.308 63.100 -0.451 0.000 0.887 53 P CB 0.090 31.241 31.700 -0.915 0.000 0.792 54 G N -0.394 107.900 108.800 -0.844 0.000 2.545 54 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.217 54 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.217 54 G C 1.885 176.677 174.900 -0.181 0.000 1.218 54 G CA 1.709 46.478 45.100 -0.551 0.000 0.787 54 G HN 0.472 nan 8.290 nan 0.000 0.571 55 S N -0.608 115.109 115.700 0.028 0.000 2.315 55 S HA 0.373 4.843 4.470 -0.000 0.000 0.196 55 S C 1.825 176.488 174.600 0.105 0.000 1.045 55 S CA 2.162 60.470 58.200 0.180 0.000 1.055 55 S CB -0.274 63.128 63.200 0.337 0.000 0.963 55 S HN 1.341 nan 8.310 nan 0.000 0.439 56 G N 0.120 109.008 108.800 0.146 0.000 4.080 56 G HA2 0.021 3.981 3.960 -0.000 0.000 0.219 56 G HA3 0.021 3.981 3.960 -0.000 0.000 0.219 56 G C -0.475 174.496 174.900 0.118 0.000 0.843 56 G CA -0.366 44.796 45.100 0.103 0.000 0.856 56 G HN 0.490 nan 8.290 nan 0.000 0.616 57 N N 0.943 119.734 118.700 0.152 0.000 2.365 57 N HA 0.340 5.080 4.740 -0.000 0.000 0.265 57 N C -0.237 175.336 175.510 0.105 0.000 1.288 57 N CA 0.934 54.061 53.050 0.128 0.000 0.869 57 N CB 0.390 38.959 38.487 0.137 0.000 1.071 57 N HN 0.316 nan 8.380 nan 0.000 0.480 58 I N 1.793 122.380 120.570 0.029 0.000 2.495 58 I HA 0.171 4.340 4.170 -0.000 0.000 0.277 58 I C -0.754 175.231 176.117 -0.220 0.000 1.045 58 I CA -0.712 60.502 61.300 -0.143 0.000 1.135 58 I CB 1.128 38.969 38.000 -0.265 0.000 1.241 58 I HN 0.253 nan 8.210 nan 0.000 0.469 59 D N 6.557 126.894 120.400 -0.105 0.000 2.393 59 D HA 0.213 4.853 4.640 -0.000 0.000 0.232 59 D C -0.400 175.874 176.300 -0.044 0.000 1.192 59 D CA 0.077 54.096 54.000 0.033 0.000 0.882 59 D CB 0.757 41.662 40.800 0.175 0.000 1.038 59 D HN 0.250 nan 8.370 nan 0.000 0.499 60 Y N 1.084 121.420 120.300 0.060 0.000 2.300 60 Y HA 0.056 4.606 4.550 -0.000 0.000 0.328 60 Y C 1.450 177.340 175.900 -0.016 0.000 1.270 60 Y CA -0.616 57.443 58.100 -0.067 0.000 1.352 60 Y CB 0.691 39.147 38.460 -0.007 0.000 1.286 60 Y HN 0.234 nan 8.280 nan 0.000 0.536 61 N N 1.848 120.544 118.700 -0.006 0.000 2.499 61 N HA 0.007 4.747 4.740 -0.000 0.000 0.281 61 N C 0.529 176.210 175.510 0.286 0.000 1.098 61 N CA 0.099 53.284 53.050 0.225 0.000 0.979 61 N CB 0.866 39.449 38.487 0.161 0.000 1.121 61 N HN 0.832 nan 8.380 nan 0.000 0.466 62 E N 3.061 123.418 120.200 0.261 0.000 2.072 62 E HA -0.325 4.024 4.350 -0.000 0.000 0.218 62 E C 1.565 178.245 176.600 0.134 0.000 1.051 62 E CA 1.996 58.500 56.400 0.173 0.000 0.880 62 E CB -0.017 29.767 29.700 0.139 0.000 0.783 62 E HN 0.644 nan 8.360 nan 0.000 0.473 63 R N -0.333 120.243 120.500 0.128 0.000 2.162 63 R HA -0.215 4.124 4.340 -0.000 0.000 0.245 63 R C 2.128 178.341 176.300 -0.144 0.000 1.129 63 R CA 2.168 58.244 56.100 -0.040 0.000 0.940 63 R CB -0.561 29.679 30.300 -0.099 0.000 0.875 63 R HN 0.200 nan 8.270 nan 0.000 0.437 64 F N 0.994 120.968 119.950 0.039 0.000 2.773 64 F HA 0.144 4.671 4.527 -0.000 0.000 0.304 64 F C 1.935 177.706 175.800 -0.049 0.000 1.129 64 F CA -0.111 57.898 58.000 0.014 0.000 1.378 64 F CB -0.331 38.693 39.000 0.039 0.000 1.095 64 F HN -0.004 nan 8.300 nan 0.000 0.565 65 K N 1.442 121.900 120.400 0.097 0.000 2.013 65 K HA -0.309 4.011 4.320 -0.000 0.000 0.225 65 K C 1.644 178.118 176.600 -0.211 0.000 1.056 65 K CA 2.674 58.930 56.287 -0.051 0.000 0.971 65 K CB -0.326 32.173 32.500 -0.001 0.000 0.731 65 K HN 0.356 nan 8.250 nan 0.000 0.450 66 D N -0.606 119.722 120.400 -0.120 0.000 2.333 66 D HA -0.090 4.550 4.640 -0.000 0.000 0.208 66 D C 1.700 177.939 176.300 -0.101 0.000 0.984 66 D CA 0.718 54.640 54.000 -0.129 0.000 0.873 66 D CB -0.018 40.733 40.800 -0.082 0.000 0.935 66 D HN 0.145 nan 8.370 nan 0.000 0.521 67 K N 1.195 121.563 120.400 -0.053 0.000 1.984 67 K HA 0.132 4.452 4.320 -0.000 0.000 0.209 67 K C 0.509 177.118 176.600 0.014 0.000 1.046 67 K CA 1.291 57.578 56.287 -0.001 0.000 0.934 67 K CB -0.353 32.175 32.500 0.046 0.000 0.717 67 K HN 0.169 nan 8.250 nan 0.000 0.438 68 A N -0.367 122.485 122.820 0.053 0.000 2.337 68 A HA 0.608 4.928 4.320 -0.000 0.000 0.331 68 A C -1.032 176.528 177.584 -0.040 0.000 1.137 68 A CA -0.317 51.740 52.037 0.034 0.000 0.807 68 A CB 1.207 20.276 19.000 0.114 0.000 1.250 68 A HN 0.360 nan 8.150 nan 0.000 0.468 69 T N 0.687 115.263 114.554 0.037 0.000 3.066 69 T HA 0.539 4.889 4.350 -0.000 0.000 0.318 69 T C -0.349 174.457 174.700 0.177 0.000 0.979 69 T CA -0.458 61.737 62.100 0.158 0.000 1.025 69 T CB 0.010 68.881 68.868 0.005 0.000 1.002 69 T HN 0.485 nan 8.240 nan 0.000 0.453 70 L N 2.403 123.792 121.223 0.276 0.000 2.464 70 L HA 0.731 5.071 4.340 -0.000 0.000 0.264 70 L C 0.760 177.682 176.870 0.087 0.000 1.199 70 L CA -0.379 54.479 54.840 0.030 0.000 0.818 70 L CB 0.971 42.991 42.059 -0.066 0.000 1.102 70 L HN 0.875 nan 8.230 nan 0.000 0.473 71 T N 0.335 114.956 114.554 0.112 0.000 3.087 71 T HA 0.627 4.977 4.350 -0.000 0.000 0.351 71 T C -1.578 173.289 174.700 0.279 0.000 1.520 71 T CA -0.286 61.905 62.100 0.152 0.000 1.111 71 T CB 1.460 70.381 68.868 0.088 0.000 1.353 71 T HN 0.847 nan 8.240 nan 0.000 0.481 72 A N 2.536 125.515 122.820 0.265 0.000 2.384 72 A HA 0.809 5.129 4.320 -0.000 0.000 0.312 72 A C -1.090 176.701 177.584 0.345 0.000 1.113 72 A CA -0.645 51.623 52.037 0.385 0.000 0.779 72 A CB 1.875 21.061 19.000 0.310 0.000 1.307 72 A HN 0.816 nan 8.150 nan 0.000 0.436 73 D N 0.327 120.961 120.400 0.390 0.000 2.408 73 D HA 0.361 5.001 4.640 -0.000 0.000 0.261 73 D C 0.790 177.159 176.300 0.116 0.000 1.190 73 D CA -0.308 53.820 54.000 0.214 0.000 0.910 73 D CB 0.755 41.688 40.800 0.221 0.000 1.097 73 D HN 0.480 nan 8.370 nan 0.000 0.522 74 K N 0.650 121.143 120.400 0.155 0.000 2.089 74 K HA -0.217 4.103 4.320 -0.000 0.000 0.210 74 K C 1.750 178.351 176.600 0.002 0.000 1.048 74 K CA 1.317 57.681 56.287 0.127 0.000 0.926 74 K CB -0.071 32.480 32.500 0.086 0.000 0.714 74 K HN 0.289 nan 8.250 nan 0.000 0.448 75 S N 0.591 116.282 115.700 -0.016 0.000 2.343 75 S HA -0.130 4.340 4.470 -0.000 0.000 0.212 75 S C 2.044 176.582 174.600 -0.103 0.000 1.033 75 S CA 1.672 59.845 58.200 -0.045 0.000 1.004 75 S CB -0.373 62.815 63.200 -0.021 0.000 0.977 75 S HN 0.238 nan 8.310 nan 0.000 0.427 76 S N 1.049 116.693 115.700 -0.093 0.000 2.423 76 S HA -0.066 4.404 4.470 -0.000 0.000 0.238 76 S C 0.936 175.371 174.600 -0.276 0.000 1.028 76 S CA 1.055 59.181 58.200 -0.123 0.000 1.000 76 S CB -0.674 62.502 63.200 -0.041 0.000 0.797 76 S HN 0.732 nan 8.310 nan 0.000 0.487 77 S N 0.904 116.317 115.700 -0.477 0.000 3.706 77 S HA -0.146 4.324 4.470 -0.000 0.000 0.363 77 S C 0.021 173.958 174.600 -1.104 0.000 0.999 77 S CA 0.741 58.318 58.200 -1.037 0.000 1.143 77 S CB -1.558 61.286 63.200 -0.592 0.000 0.902 77 S HN 0.943 nan 8.310 nan 0.000 0.476 78 T N -1.550 112.514 114.554 -0.818 0.000 2.903 78 T HA 0.868 5.218 4.350 -0.000 0.000 0.299 78 T C -0.552 174.090 174.700 -0.097 0.000 1.093 78 T CA -0.064 61.797 62.100 -0.399 0.000 1.002 78 T CB 2.124 70.814 68.868 -0.297 0.000 1.127 78 T HN 1.090 nan 8.240 nan 0.000 0.488 79 A N 1.406 124.275 122.820 0.082 0.000 2.423 79 A HA 0.902 5.221 4.320 -0.000 0.000 0.304 79 A C -1.773 175.853 177.584 0.071 0.000 1.104 79 A CA -0.937 51.305 52.037 0.343 0.000 0.757 79 A CB 1.088 20.468 19.000 0.632 0.000 1.313 79 A HN 0.817 nan 8.150 nan 0.000 0.423 80 Y N -0.779 119.639 120.300 0.197 0.000 2.662 80 Y HA 0.776 5.326 4.550 -0.000 0.000 0.335 80 Y C -0.044 175.594 175.900 -0.437 0.000 1.066 80 Y CA -1.076 56.984 58.100 -0.067 0.000 1.116 80 Y CB 2.077 40.507 38.460 -0.051 0.000 1.308 80 Y HN 0.682 nan 8.280 nan 0.000 0.502 81 M N 2.010 121.346 119.600 -0.440 0.000 2.164 81 M HA 0.347 4.827 4.480 -0.000 0.000 0.260 81 M C -1.805 174.318 176.300 -0.294 0.000 0.974 81 M CA -0.730 54.218 55.300 -0.586 0.000 1.020 81 M CB 1.437 33.331 32.600 -1.177 0.000 1.903 81 M HN 0.720 nan 8.290 nan 0.000 0.469 82 Q N 3.754 123.458 119.800 -0.160 0.000 2.323 82 Q HA 0.371 4.711 4.340 -0.000 0.000 0.257 82 Q C -1.730 174.210 176.000 -0.100 0.000 1.022 82 Q CA 0.036 55.774 55.803 -0.108 0.000 0.919 82 Q CB 0.661 29.358 28.738 -0.070 0.000 1.220 82 Q HN 0.727 nan 8.270 nan 0.000 0.427 83 L N 3.899 125.054 121.223 -0.114 0.000 2.297 83 L HA 0.452 4.792 4.340 -0.000 0.000 0.277 83 L C -0.672 176.163 176.870 -0.058 0.000 1.040 83 L CA 0.234 55.022 54.840 -0.087 0.000 0.867 83 L CB 0.741 42.707 42.059 -0.155 0.000 1.244 83 L HN 0.583 nan 8.230 nan 0.000 0.433 84 S N 1.561 117.238 115.700 -0.038 0.000 2.610 84 S HA 0.370 4.840 4.470 -0.000 0.000 0.273 84 S C 0.488 175.075 174.600 -0.021 0.000 1.274 84 S CA -0.042 58.138 58.200 -0.033 0.000 1.023 84 S CB 1.051 64.229 63.200 -0.036 0.000 0.962 84 S HN 0.795 nan 8.310 nan 0.000 0.523 85 S N 0.670 116.360 115.700 -0.018 0.000 3.447 85 S HA -0.183 4.287 4.470 -0.000 0.000 0.371 85 S C -0.026 174.574 174.600 -0.002 0.000 0.951 85 S CA 0.093 58.287 58.200 -0.010 0.000 1.269 85 S CB -2.186 61.007 63.200 -0.012 0.000 0.919 85 S HN 0.580 nan 8.310 nan 0.000 0.516 86 L N 0.931 122.154 121.223 0.000 0.000 2.525 86 L HA 0.401 4.741 4.340 -0.000 0.000 0.278 86 L C 1.057 177.942 176.870 0.025 0.000 1.218 86 L CA 0.606 55.454 54.840 0.013 0.000 0.878 86 L CB 0.448 42.510 42.059 0.006 0.000 1.127 86 L HN 0.652 nan 8.230 nan 0.000 0.492 87 T N 0.216 114.793 114.554 0.038 0.000 2.907 87 T HA 0.222 4.572 4.350 -0.000 0.000 0.290 87 T C 1.084 175.818 174.700 0.057 0.000 1.066 87 T CA -0.378 61.745 62.100 0.039 0.000 1.012 87 T CB 1.820 70.704 68.868 0.027 0.000 1.184 87 T HN 0.636 nan 8.240 nan 0.000 0.522 88 S N 1.096 116.828 115.700 0.054 0.000 2.392 88 S HA -0.164 4.306 4.470 -0.000 0.000 0.232 88 S C 1.553 176.196 174.600 0.071 0.000 1.041 88 S CA 2.000 60.239 58.200 0.065 0.000 1.026 88 S CB -0.362 62.871 63.200 0.055 0.000 0.845 88 S HN 0.841 nan 8.310 nan 0.000 0.465 89 E N 0.652 120.890 120.200 0.062 0.000 2.502 89 E HA 0.039 4.389 4.350 -0.000 0.000 0.194 89 E C 0.409 177.070 176.600 0.102 0.000 1.062 89 E CA 0.333 56.773 56.400 0.066 0.000 0.867 89 E CB -0.080 29.645 29.700 0.042 0.000 0.888 89 E HN 0.373 nan 8.360 nan 0.000 0.510 90 D N 1.348 121.823 120.400 0.125 0.000 2.340 90 D HA 0.038 4.678 4.640 -0.000 0.000 0.220 90 D C -0.143 176.327 176.300 0.284 0.000 1.039 90 D CA 0.236 54.363 54.000 0.211 0.000 0.866 90 D CB 0.430 41.324 40.800 0.157 0.000 0.913 90 D HN 0.018 nan 8.370 nan 0.000 0.523 91 S N 0.592 116.406 115.700 0.190 0.000 2.505 91 S HA 0.558 5.028 4.470 -0.000 0.000 0.276 91 S C 0.277 174.978 174.600 0.168 0.000 1.274 91 S CA -0.459 57.852 58.200 0.184 0.000 1.053 91 S CB 1.819 65.087 63.200 0.114 0.000 0.919 91 S HN 0.340 nan 8.310 nan 0.000 0.490 92 A N 2.657 125.597 122.820 0.200 0.000 2.361 92 A HA 0.552 4.871 4.320 -0.000 0.000 0.297 92 A C -1.536 176.058 177.584 0.017 0.000 1.036 92 A CA -0.715 51.340 52.037 0.030 0.000 0.589 92 A CB 0.294 19.231 19.000 -0.106 0.000 1.418 92 A HN 0.542 nan 8.150 nan 0.000 0.539 93 V N 0.992 120.816 119.914 -0.151 0.000 2.407 93 V HA 0.461 4.580 4.120 -0.000 0.000 0.278 93 V C -1.259 174.613 176.094 -0.369 0.000 1.037 93 V CA 0.029 62.191 62.300 -0.228 0.000 0.900 93 V CB 0.652 32.253 31.823 -0.370 0.000 0.983 93 V HN 0.615 nan 8.190 nan 0.000 0.459 94 Y N 5.027 125.200 120.300 -0.211 0.000 2.353 94 Y HA 0.534 5.084 4.550 -0.000 0.000 0.340 94 Y C -0.055 175.794 175.900 -0.085 0.000 0.972 94 Y CA -0.558 57.536 58.100 -0.010 0.000 1.157 94 Y CB 0.949 39.497 38.460 0.147 0.000 1.157 94 Y HN 0.493 nan 8.280 nan 0.000 0.495 95 F N 2.010 122.160 119.950 0.334 0.000 2.397 95 F HA 0.466 4.993 4.527 -0.000 0.000 0.331 95 F C 0.093 175.860 175.800 -0.055 0.000 1.090 95 F CA -0.785 57.362 58.000 0.244 0.000 1.065 95 F CB 1.153 40.454 39.000 0.502 0.000 1.184 95 F HN 0.391 nan 8.300 nan 0.000 0.499 96 c N 6.198 124.727 118.600 -0.117 0.000 2.335 96 c HA 0.777 5.347 4.570 -0.000 0.000 0.318 96 c C -0.285 173.581 174.090 -0.374 0.000 1.150 96 c CA -0.550 55.316 56.329 -0.771 0.000 1.466 96 c CB -1.341 40.493 42.510 -1.127 0.000 2.024 96 c HN 0.661 nan 8.230 nan 0.000 0.429 97 V N 3.949 123.614 119.914 -0.416 0.000 3.234 97 V HA 0.635 4.754 4.120 -0.000 0.000 0.317 97 V C 0.393 176.283 176.094 -0.340 0.000 1.081 97 V CA -0.943 61.100 62.300 -0.428 0.000 1.037 97 V CB 1.125 32.502 31.823 -0.743 0.000 1.148 97 V HN 0.796 nan 8.190 nan 0.000 0.453 98 R N 0.584 120.887 120.500 -0.327 0.000 3.050 98 R HA 0.468 4.808 4.340 -0.000 0.000 0.275 98 R C 0.875 176.981 176.300 -0.324 0.000 1.373 98 R CA 0.538 56.460 56.100 -0.298 0.000 1.612 98 R CB -0.021 30.006 30.300 -0.455 0.000 1.218 98 R HN 1.504 nan 8.270 nan 0.000 0.621 99 G N 2.622 111.193 108.800 -0.382 0.000 2.249 99 G HA2 -0.293 3.666 3.960 -0.000 0.000 0.273 99 G HA3 -0.293 3.666 3.960 -0.000 0.000 0.273 99 G C 0.144 174.672 174.900 -0.619 0.000 1.036 99 G CA 0.262 45.018 45.100 -0.573 0.000 0.824 99 G HN 0.677 nan 8.290 nan 0.000 0.504 100 F N -3.842 115.848 119.950 -0.432 0.000 2.746 100 F HA -0.238 4.288 4.527 -0.000 0.000 0.315 100 F C 1.852 177.439 175.800 -0.356 0.000 0.666 100 F CA 0.961 58.645 58.000 -0.528 0.000 1.381 100 F CB -1.733 37.064 39.000 -0.338 0.000 1.739 100 F HN 0.732 nan 8.300 nan 0.000 0.322 101 G N -1.508 107.192 108.800 -0.166 0.000 2.664 101 G HA2 0.150 4.110 3.960 -0.000 0.000 0.216 101 G HA3 0.150 4.110 3.960 -0.000 0.000 0.216 101 G C -0.202 174.682 174.900 -0.026 0.000 1.243 101 G CA 0.574 45.624 45.100 -0.082 0.000 0.859 101 G HN 0.317 nan 8.290 nan 0.000 0.574 102 Y N 0.389 120.551 120.300 -0.231 0.000 2.328 102 Y HA 0.558 5.108 4.550 -0.000 0.000 0.337 102 Y C -0.908 174.917 175.900 -0.124 0.000 1.008 102 Y CA -1.997 56.026 58.100 -0.129 0.000 1.129 102 Y CB 0.857 39.181 38.460 -0.227 0.000 1.185 102 Y HN 0.188 nan 8.280 nan 0.000 0.476 103 W N 4.005 124.950 121.300 -0.592 0.000 2.332 103 W HA 0.617 5.277 4.660 -0.000 0.000 0.351 103 W C 0.672 176.925 176.519 -0.442 0.000 1.195 103 W CA -0.047 57.057 57.345 -0.401 0.000 1.334 103 W CB 0.659 29.884 29.460 -0.392 0.000 1.206 103 W HN 0.779 nan 8.180 nan 0.000 0.637 104 G N -0.055 108.821 108.800 0.126 0.000 2.494 104 G HA2 0.141 4.100 3.960 -0.000 0.000 0.270 104 G HA3 0.141 4.100 3.960 -0.000 0.000 0.270 104 G C 0.253 175.260 174.900 0.179 0.000 1.423 104 G CA -0.258 44.918 45.100 0.127 0.000 1.055 104 G HN 0.574 nan 8.290 nan 0.000 0.536 105 Q N -0.936 118.966 119.800 0.170 0.000 2.107 105 Q HA 0.359 4.699 4.340 -0.000 0.000 0.195 105 Q C 1.022 177.140 176.000 0.198 0.000 0.964 105 Q CA 0.819 56.714 55.803 0.153 0.000 0.833 105 Q CB 0.233 29.032 28.738 0.102 0.000 0.910 105 Q HN 0.936 nan 8.270 nan 0.000 0.465 106 G N 0.008 108.870 108.800 0.104 0.000 2.528 106 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.681 106 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.681 106 G C -0.939 173.912 174.900 -0.082 0.000 1.340 106 G CA -0.816 44.198 45.100 -0.144 0.000 0.855 106 G HN -0.013 nan 8.290 nan 0.000 0.649 107 T N 1.327 115.824 114.554 -0.095 0.000 2.892 107 T HA 0.503 4.853 4.350 -0.000 0.000 0.311 107 T C 0.537 175.241 174.700 0.007 0.000 1.033 107 T CA -0.157 61.947 62.100 0.006 0.000 0.991 107 T CB 1.299 70.221 68.868 0.088 0.000 0.981 107 T HN 0.849 nan 8.240 nan 0.000 0.457 108 T N 3.805 118.348 114.554 -0.018 0.000 4.647 108 T HA 0.114 4.464 4.350 -0.000 0.000 0.224 108 T C 0.626 175.334 174.700 0.014 0.000 0.928 108 T CA -0.604 61.486 62.100 -0.017 0.000 0.969 108 T CB -0.866 67.973 68.868 -0.049 0.000 1.425 108 T HN 0.376 nan 8.240 nan 0.000 1.045 109 L N 2.570 123.837 121.223 0.073 0.000 2.514 109 L HA 0.391 4.731 4.340 -0.000 0.000 0.280 109 L C 0.354 177.260 176.870 0.061 0.000 1.223 109 L CA 0.799 55.672 54.840 0.054 0.000 0.864 109 L CB 0.385 42.459 42.059 0.025 0.000 1.118 109 L HN 0.407 nan 8.230 nan 0.000 0.494 110 T N 4.613 119.186 114.554 0.031 0.000 3.293 110 T HA 0.481 4.831 4.350 -0.000 0.000 0.320 110 T C -1.148 173.591 174.700 0.065 0.000 0.995 110 T CA -0.639 61.482 62.100 0.034 0.000 1.041 110 T CB 0.552 69.389 68.868 -0.052 0.000 1.058 110 T HN 0.453 nan 8.240 nan 0.000 0.453 111 V N 4.642 124.608 119.914 0.086 0.000 2.385 111 V HA 0.753 4.873 4.120 -0.000 0.000 0.269 111 V C 0.450 176.622 176.094 0.129 0.000 1.043 111 V CA -0.260 62.094 62.300 0.091 0.000 0.906 111 V CB 0.842 32.710 31.823 0.074 0.000 0.995 111 V HN 0.988 nan 8.190 nan 0.000 0.467 112 S N 2.830 118.624 115.700 0.157 0.000 2.547 112 S HA 0.345 4.815 4.470 -0.000 0.000 0.270 112 S C 0.706 175.390 174.600 0.139 0.000 1.150 112 S CA -0.255 58.061 58.200 0.194 0.000 0.850 112 S CB 2.242 65.681 63.200 0.398 0.000 1.118 112 S HN 0.605 nan 8.310 nan 0.000 0.461 113 S N 1.615 117.366 115.700 0.086 0.000 2.489 113 S HA 0.250 4.720 4.470 -0.000 0.000 0.228 113 S C 1.045 175.648 174.600 0.005 0.000 0.995 113 S CA 0.511 58.734 58.200 0.038 0.000 0.934 113 S CB -0.345 62.864 63.200 0.016 0.000 0.771 113 S HN 0.967 nan 8.310 nan 0.000 0.522 114 A N 2.620 125.428 122.820 -0.020 0.000 2.492 114 A HA 0.253 4.573 4.320 -0.000 0.000 0.236 114 A C 0.435 177.941 177.584 -0.128 0.000 1.078 114 A CA -0.093 51.820 52.037 -0.208 0.000 0.773 114 A CB 0.095 18.684 19.000 -0.685 0.000 1.023 114 A HN 0.521 nan 8.150 nan 0.000 0.504 115 K N 0.791 121.073 120.400 -0.196 0.000 2.164 115 K HA 0.577 4.897 4.320 -0.000 0.000 0.258 115 K C -0.558 176.006 176.600 -0.060 0.000 0.951 115 K CA -0.537 55.708 56.287 -0.071 0.000 0.844 115 K CB 1.113 33.578 32.500 -0.058 0.000 1.099 115 K HN 0.441 nan 8.250 nan 0.000 0.435 116 T N 1.809 116.421 114.554 0.096 0.000 2.898 116 T HA 0.241 4.591 4.350 -0.000 0.000 0.301 116 T C -0.268 174.528 174.700 0.161 0.000 1.049 116 T CA -0.192 62.042 62.100 0.223 0.000 1.095 116 T CB 0.644 69.635 68.868 0.204 0.000 0.976 116 T HN 0.805 nan 8.240 nan 0.000 0.539 117 T N 0.702 115.417 114.554 0.268 0.000 3.483 117 T HA 0.420 4.770 4.350 -0.000 0.000 0.329 117 T C -3.209 171.698 174.700 0.344 0.000 1.014 117 T CA -1.557 60.671 62.100 0.214 0.000 1.056 117 T CB 1.682 70.631 68.868 0.134 0.000 1.090 117 T HN 0.279 nan 8.240 nan 0.000 0.460 118 P HA 0.254 nan 4.420 nan 0.000 0.270 118 P C -2.196 175.249 177.300 0.243 0.000 1.223 118 P CA -0.976 62.344 63.100 0.368 0.000 0.785 118 P CB -0.124 31.694 31.700 0.197 0.000 0.923 119 P HA 0.027 nan 4.420 nan 0.000 0.291 119 P C -0.394 176.903 177.300 -0.006 0.000 1.287 119 P CA 0.041 63.205 63.100 0.106 0.000 0.767 119 P CB 0.273 31.942 31.700 -0.052 0.000 1.290 120 S N -0.950 114.678 115.700 -0.120 0.000 2.356 120 S HA 0.217 4.687 4.470 -0.000 0.000 0.171 120 S C -0.539 173.656 174.600 -0.676 0.000 1.399 120 S CA -0.563 57.394 58.200 -0.405 0.000 1.225 120 S CB -0.036 62.895 63.200 -0.448 0.000 1.271 120 S HN 0.163 nan 8.310 nan 0.000 0.427 121 V N 3.800 123.470 119.914 -0.407 0.000 2.493 121 V HA 0.170 4.289 4.120 -0.000 0.000 0.292 121 V C -0.647 175.231 176.094 -0.359 0.000 1.016 121 V CA 0.358 62.475 62.300 -0.305 0.000 1.097 121 V CB -0.808 30.905 31.823 -0.183 0.000 0.947 121 V HN 0.613 nan 8.190 nan 0.000 0.479 122 Y N 6.348 126.659 120.300 0.017 0.000 2.409 122 Y HA 0.572 5.122 4.550 -0.000 0.000 0.343 122 Y C -2.191 173.721 175.900 0.021 0.000 0.973 122 Y CA -3.064 55.048 58.100 0.020 0.000 1.064 122 Y CB 2.286 40.763 38.460 0.028 0.000 1.207 122 Y HN 0.418 nan 8.280 nan 0.000 0.452 123 P HA 0.286 nan 4.420 nan 0.000 0.294 123 P C -1.313 176.057 177.300 0.116 0.000 1.294 123 P CA -0.412 62.757 63.100 0.116 0.000 0.827 123 P CB 1.747 33.501 31.700 0.090 0.000 0.992 124 L N 2.796 124.081 121.223 0.103 0.000 2.295 124 L HA 0.607 4.947 4.340 -0.000 0.000 0.281 124 L C 0.629 177.511 176.870 0.020 0.000 1.018 124 L CA -0.920 53.960 54.840 0.066 0.000 0.841 124 L CB 0.223 42.318 42.059 0.061 0.000 1.218 124 L HN 0.418 nan 8.230 nan 0.000 0.424 125 A N 6.032 128.869 122.820 0.028 0.000 2.311 125 A HA 0.936 5.256 4.320 -0.000 0.000 0.334 125 A C -2.253 175.347 177.584 0.028 0.000 1.139 125 A CA -1.353 50.683 52.037 -0.002 0.000 0.830 125 A CB 0.521 19.619 19.000 0.163 0.000 1.234 125 A HN 0.555 nan 8.150 nan 0.000 0.483 126 P HA 0.028 nan 4.420 nan 0.000 0.262 126 P C 1.009 178.362 177.300 0.087 0.000 1.182 126 P CA 0.794 63.933 63.100 0.064 0.000 0.761 126 P CB 0.526 32.294 31.700 0.114 0.000 0.795 127 G N 3.508 112.340 108.800 0.054 0.000 2.844 127 G HA2 -0.193 3.766 3.960 -0.000 0.000 0.211 127 G HA3 -0.193 3.766 3.960 -0.000 0.000 0.211 127 G C 0.465 175.398 174.900 0.055 0.000 1.368 127 G CA 0.931 46.059 45.100 0.048 0.000 0.815 127 G HN 0.681 nan 8.290 nan 0.000 0.649 128 S N -0.526 115.201 115.700 0.045 0.000 3.315 128 S HA 0.561 5.031 4.470 -0.000 0.000 0.195 128 S C 0.785 175.413 174.600 0.048 0.000 1.394 128 S CA 0.531 58.757 58.200 0.042 0.000 0.983 128 S CB 0.643 63.861 63.200 0.029 0.000 1.370 128 S HN 1.739 nan 8.310 nan 0.000 0.491 129 A N 0.846 123.705 122.820 0.064 0.000 2.596 129 A HA -0.116 4.204 4.320 -0.000 0.000 0.309 129 A C 1.036 178.655 177.584 0.059 0.000 1.501 129 A CA 0.735 52.812 52.037 0.067 0.000 0.888 129 A CB -2.071 16.958 19.000 0.048 0.000 0.983 129 A HN 1.934 nan 8.150 nan 0.000 0.432 130 A N 0.333 123.188 122.820 0.058 0.000 2.655 130 A HA 0.384 4.704 4.320 -0.000 0.000 0.297 130 A C 0.898 178.514 177.584 0.054 0.000 1.461 130 A CA 0.443 52.508 52.037 0.047 0.000 1.146 130 A CB -0.053 18.969 19.000 0.038 0.000 1.108 130 A HN 0.727 nan 8.150 nan 0.000 0.550 131 Q N 3.110 122.940 119.800 0.050 0.000 3.159 131 Q HA 0.017 4.357 4.340 -0.000 0.000 0.280 131 Q C 0.123 176.147 176.000 0.040 0.000 1.403 131 Q CA 0.642 56.476 55.803 0.052 0.000 0.957 131 Q CB -0.338 28.426 28.738 0.044 0.000 1.729 131 Q HN 0.685 nan 8.270 nan 0.000 0.551 132 T N -0.126 114.451 114.554 0.039 0.000 3.221 132 T HA 0.410 4.760 4.350 -0.000 0.000 0.246 132 T C -0.291 174.425 174.700 0.027 0.000 0.952 132 T CA -0.534 61.583 62.100 0.028 0.000 0.994 132 T CB -0.242 68.640 68.868 0.023 0.000 1.127 132 T HN 0.550 nan 8.240 nan 0.000 0.549 133 N N -0.944 117.775 118.700 0.031 0.000 4.046 133 N HA 0.078 4.818 4.740 -0.000 0.000 0.217 133 N C 0.228 175.758 175.510 0.033 0.000 1.317 133 N CA -0.218 52.849 53.050 0.028 0.000 0.871 133 N CB 1.017 39.520 38.487 0.027 0.000 1.461 133 N HN -0.010 nan 8.380 nan 0.000 0.489 134 S N 0.273 115.989 115.700 0.027 0.000 2.489 134 S HA 0.309 4.779 4.470 -0.000 0.000 0.228 134 S C 0.383 175.004 174.600 0.035 0.000 0.995 134 S CA 1.168 59.385 58.200 0.028 0.000 0.934 134 S CB -0.117 63.096 63.200 0.021 0.000 0.771 134 S HN 0.582 nan 8.310 nan 0.000 0.522 135 A N -0.191 122.650 122.820 0.034 0.000 2.443 135 A HA 0.843 5.163 4.320 -0.000 0.000 0.278 135 A C -1.140 176.471 177.584 0.044 0.000 1.252 135 A CA -0.616 51.443 52.037 0.037 0.000 0.816 135 A CB 1.499 20.510 19.000 0.018 0.000 1.369 135 A HN 0.322 nan 8.150 nan 0.000 0.446 136 V N -0.248 119.686 119.914 0.033 0.000 3.087 136 V HA 0.670 4.790 4.120 -0.000 0.000 0.306 136 V C -0.709 175.351 176.094 -0.056 0.000 1.187 136 V CA 0.028 62.338 62.300 0.017 0.000 0.999 136 V CB 2.389 34.260 31.823 0.080 0.000 1.049 136 V HN 1.319 nan 8.190 nan 0.000 0.431 137 T N 1.883 116.383 114.554 -0.090 0.000 2.930 137 T HA 0.757 5.107 4.350 -0.000 0.000 0.313 137 T C -0.690 173.903 174.700 -0.179 0.000 1.019 137 T CA -0.518 61.504 62.100 -0.131 0.000 1.004 137 T CB 0.480 69.303 68.868 -0.074 0.000 0.987 137 T HN 0.517 nan 8.240 nan 0.000 0.456 138 L N 1.770 122.830 121.223 -0.272 0.000 2.492 138 L HA 1.082 5.422 4.340 -0.000 0.000 0.263 138 L C 0.654 177.460 176.870 -0.106 0.000 1.062 138 L CA -1.329 53.362 54.840 -0.247 0.000 0.817 138 L CB 0.676 42.474 42.059 -0.436 0.000 1.441 138 L HN 0.902 nan 8.230 nan 0.000 0.493 139 G N -1.355 107.519 108.800 0.124 0.000 2.466 139 G HA2 0.474 4.434 3.960 -0.000 0.000 0.291 139 G HA3 0.474 4.434 3.960 -0.000 0.000 0.291 139 G C -1.830 173.325 174.900 0.424 0.000 1.460 139 G CA -0.263 45.038 45.100 0.334 0.000 0.791 139 G HN 1.057 nan 8.290 nan 0.000 0.505 140 c N 1.349 120.245 118.600 0.494 0.000 2.442 140 c HA 0.742 5.312 4.570 -0.000 0.000 0.335 140 c C -0.008 174.195 174.090 0.189 0.000 1.134 140 c CA -1.301 55.160 56.329 0.219 0.000 1.344 140 c CB 0.353 42.850 42.510 -0.021 0.000 1.956 140 c HN 1.143 nan 8.230 nan 0.000 0.438 141 L N 6.444 127.764 121.223 0.162 0.000 2.315 141 L HA 0.598 4.938 4.340 -0.000 0.000 0.283 141 L C 0.086 177.030 176.870 0.124 0.000 1.089 141 L CA 0.558 55.491 54.840 0.154 0.000 0.833 141 L CB 1.036 43.185 42.059 0.151 0.000 1.170 141 L HN 0.903 nan 8.230 nan 0.000 0.442 142 V N 5.619 125.603 119.914 0.117 0.000 2.385 142 V HA 0.429 4.549 4.120 -0.000 0.000 0.269 142 V C -0.083 176.110 176.094 0.164 0.000 1.043 142 V CA -0.586 61.763 62.300 0.081 0.000 0.906 142 V CB 0.942 32.813 31.823 0.079 0.000 0.995 142 V HN 1.013 nan 8.190 nan 0.000 0.467 143 K N 5.349 125.820 120.400 0.117 0.000 2.203 143 K HA 0.715 5.035 4.320 -0.000 0.000 0.251 143 K C 0.338 177.031 176.600 0.154 0.000 0.944 143 K CA -0.020 56.364 56.287 0.162 0.000 0.829 143 K CB 1.519 34.160 32.500 0.236 0.000 1.125 143 K HN 1.765 nan 8.250 nan 0.000 0.430 144 G N 3.558 112.414 108.800 0.094 0.000 2.345 144 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.205 144 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.205 144 G C -0.958 174.036 174.900 0.157 0.000 0.534 144 G CA 1.032 46.167 45.100 0.058 0.000 0.968 144 G HN 0.738 nan 8.290 nan 0.000 0.330 145 Y N 0.219 120.588 120.300 0.114 0.000 2.744 145 Y HA 0.886 5.435 4.550 -0.000 0.000 0.330 145 Y C -0.823 175.267 175.900 0.316 0.000 1.263 145 Y CA -2.643 55.527 58.100 0.117 0.000 1.065 145 Y CB 1.001 39.389 38.460 -0.120 0.000 1.306 145 Y HN 1.394 nan 8.280 nan 0.000 0.459 146 F N 1.311 121.550 119.950 0.481 0.000 2.780 146 F HA 0.544 5.071 4.527 -0.000 0.000 0.320 146 F C -3.205 172.913 175.800 0.530 0.000 1.118 146 F CA -1.578 56.691 58.000 0.448 0.000 0.964 146 F CB 1.177 40.331 39.000 0.257 0.000 1.249 146 F HN 0.494 nan 8.300 nan 0.000 0.455 147 P HA 0.219 nan 4.420 nan 0.000 0.323 147 P C -0.758 176.500 177.300 -0.069 0.000 1.309 147 P CA 0.026 62.721 63.100 -0.675 0.000 0.739 147 P CB 0.846 32.034 31.700 -0.852 0.000 1.454 148 E N 0.071 120.102 120.200 -0.282 0.000 2.371 148 E HA 0.306 4.655 4.350 -0.000 0.000 0.257 148 E C -1.793 174.761 176.600 -0.076 0.000 1.134 148 E CA -1.366 54.898 56.400 -0.226 0.000 0.919 148 E CB 0.035 29.475 29.700 -0.433 0.000 1.025 148 E HN 0.393 nan 8.360 nan 0.000 0.438 149 P HA 0.401 nan 4.420 nan 0.000 0.330 149 P C -1.065 176.167 177.300 -0.114 0.000 1.274 149 P CA -0.554 62.502 63.100 -0.075 0.000 0.802 149 P CB 1.327 32.989 31.700 -0.063 0.000 1.384 150 V N -4.341 115.481 119.914 -0.154 0.000 2.624 150 V HA 0.410 4.530 4.120 -0.000 0.000 0.294 150 V C -0.513 175.509 176.094 -0.119 0.000 1.077 150 V CA -0.464 61.691 62.300 -0.242 0.000 0.905 150 V CB 0.600 32.051 31.823 -0.619 0.000 1.025 150 V HN 0.405 nan 8.190 nan 0.000 0.440 151 T N 4.252 118.761 114.554 -0.076 0.000 2.916 151 T HA 0.523 4.873 4.350 -0.000 0.000 0.303 151 T C -0.032 174.645 174.700 -0.038 0.000 1.025 151 T CA 0.056 62.135 62.100 -0.035 0.000 1.142 151 T CB 1.241 70.097 68.868 -0.021 0.000 0.947 151 T HN 0.943 nan 8.240 nan 0.000 0.544 152 V N 3.364 123.281 119.914 0.005 0.000 2.501 152 V HA 0.382 4.502 4.120 -0.000 0.000 0.277 152 V C 0.303 176.456 176.094 0.099 0.000 1.004 152 V CA -0.799 61.517 62.300 0.028 0.000 0.862 152 V CB 1.541 33.408 31.823 0.074 0.000 1.035 152 V HN 1.057 nan 8.190 nan 0.000 0.448 153 T N 2.923 117.510 114.554 0.054 0.000 2.922 153 T HA 0.725 5.075 4.350 -0.000 0.000 0.281 153 T C -1.564 173.208 174.700 0.119 0.000 1.005 153 T CA -0.288 61.890 62.100 0.130 0.000 0.982 153 T CB 1.539 70.445 68.868 0.065 0.000 1.158 153 T HN 0.431 nan 8.240 nan 0.000 0.566 154 W N 1.319 122.615 121.300 -0.006 0.000 2.839 154 W HA 0.510 5.170 4.660 -0.000 0.000 0.334 154 W C 0.127 176.648 176.519 0.005 0.000 1.064 154 W CA -0.435 56.909 57.345 -0.001 0.000 1.236 154 W CB 0.759 30.215 29.460 -0.006 0.000 1.405 154 W HN 0.911 nan 8.180 nan 0.000 0.478 155 N N 1.650 120.432 118.700 0.137 0.000 2.780 155 N HA -0.231 4.509 4.740 -0.000 0.000 0.248 155 N C 0.045 175.591 175.510 0.060 0.000 1.102 155 N CA 1.494 54.607 53.050 0.105 0.000 0.697 155 N CB -1.366 37.212 38.487 0.152 0.000 1.028 155 N HN 0.438 nan 8.380 nan 0.000 0.554 156 S N -1.925 113.789 115.700 0.023 0.000 3.706 156 S HA -0.090 4.380 4.470 -0.000 0.000 0.363 156 S C 1.434 176.054 174.600 0.034 0.000 0.999 156 S CA 1.597 59.805 58.200 0.014 0.000 1.143 156 S CB -1.588 61.618 63.200 0.010 0.000 0.902 156 S HN 1.623 nan 8.310 nan 0.000 0.476 157 G N -0.610 108.222 108.800 0.055 0.000 2.284 157 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.261 157 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.261 157 G C 1.092 176.029 174.900 0.062 0.000 0.997 157 G CA 1.024 46.158 45.100 0.058 0.000 0.621 157 G HN 0.895 nan 8.290 nan 0.000 0.534 158 S N -0.065 115.673 115.700 0.064 0.000 2.377 158 S HA -0.019 4.451 4.470 -0.000 0.000 0.224 158 S C 1.210 175.849 174.600 0.065 0.000 1.042 158 S CA 1.321 59.557 58.200 0.060 0.000 1.086 158 S CB -0.164 63.074 63.200 0.063 0.000 0.995 158 S HN 0.459 nan 8.310 nan 0.000 0.428 159 L N 1.025 122.305 121.223 0.096 0.000 2.439 159 L HA 0.189 4.529 4.340 -0.000 0.000 0.269 159 L C 1.106 178.004 176.870 0.046 0.000 1.179 159 L CA 0.564 55.451 54.840 0.077 0.000 0.828 159 L CB 1.271 43.399 42.059 0.115 0.000 1.106 159 L HN 0.381 nan 8.230 nan 0.000 0.467 160 S N -1.242 114.454 115.700 -0.007 0.000 3.916 160 S HA 0.077 4.547 4.470 -0.000 0.000 0.231 160 S C 0.659 175.203 174.600 -0.094 0.000 1.161 160 S CA 0.179 58.355 58.200 -0.041 0.000 0.938 160 S CB -0.231 62.955 63.200 -0.024 0.000 1.170 160 S HN 0.417 nan 8.310 nan 0.000 0.508 161 S N 1.752 117.407 115.700 -0.077 0.000 2.611 161 S HA 0.438 4.908 4.470 -0.000 0.000 0.317 161 S C 1.058 175.578 174.600 -0.134 0.000 1.208 161 S CA 0.999 59.142 58.200 -0.095 0.000 1.217 161 S CB -0.986 62.178 63.200 -0.059 0.000 1.085 161 S HN 1.876 nan 8.310 nan 0.000 0.529 162 G N 2.727 111.401 108.800 -0.209 0.000 2.143 162 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.175 162 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.175 162 G C -0.128 174.547 174.900 -0.376 0.000 1.004 162 G CA -0.108 44.837 45.100 -0.259 0.000 0.671 162 G HN 1.177 nan 8.290 nan 0.000 0.512 163 V N 1.574 121.222 119.914 -0.443 0.000 2.384 163 V HA 0.786 4.905 4.120 -0.000 0.000 0.287 163 V C -0.134 175.679 176.094 -0.469 0.000 1.020 163 V CA -0.855 61.167 62.300 -0.464 0.000 0.850 163 V CB 0.876 32.437 31.823 -0.437 0.000 0.987 163 V HN 0.381 nan 8.190 nan 0.000 0.436 164 H N 3.052 121.993 119.070 -0.215 0.000 2.499 164 H HA 0.775 5.331 4.556 -0.000 0.000 0.340 164 H C -0.266 174.970 175.328 -0.154 0.000 1.148 164 H CA -0.493 55.413 56.048 -0.236 0.000 1.215 164 H CB 1.947 31.519 29.762 -0.317 0.000 1.529 164 H HN 0.617 nan 8.280 nan 0.000 0.510 165 T N 2.862 117.352 114.554 -0.107 0.000 2.928 165 T HA 0.354 4.703 4.350 -0.000 0.000 0.296 165 T C -0.956 173.682 174.700 -0.102 0.000 1.000 165 T CA -0.740 61.403 62.100 0.072 0.000 0.989 165 T CB 0.445 69.377 68.868 0.107 0.000 1.005 165 T HN 0.218 nan 8.240 nan 0.000 0.442 166 F N 3.690 123.690 119.950 0.083 0.000 2.397 166 F HA 0.472 4.999 4.527 -0.000 0.000 0.331 166 F C -1.692 174.147 175.800 0.065 0.000 1.090 166 F CA -2.810 55.227 58.000 0.062 0.000 1.065 166 F CB 0.226 39.255 39.000 0.049 0.000 1.184 166 F HN 0.270 nan 8.300 nan 0.000 0.499 167 P HA 0.077 nan 4.420 nan 0.000 0.263 167 P C -0.730 176.664 177.300 0.156 0.000 1.195 167 P CA -0.146 63.033 63.100 0.132 0.000 0.762 167 P CB 0.451 32.203 31.700 0.086 0.000 0.799 168 A N 4.452 127.355 122.820 0.138 0.000 2.540 168 A HA 0.144 4.464 4.320 -0.000 0.000 0.264 168 A C 0.495 178.209 177.584 0.218 0.000 1.080 168 A CA 0.010 52.150 52.037 0.172 0.000 0.776 168 A CB -0.562 18.505 19.000 0.112 0.000 1.011 168 A HN 0.434 nan 8.150 nan 0.000 0.514 169 V N 4.605 124.633 119.914 0.190 0.000 2.567 169 V HA 0.234 4.354 4.120 -0.000 0.000 0.289 169 V C 0.625 176.790 176.094 0.118 0.000 1.049 169 V CA -0.663 61.727 62.300 0.149 0.000 0.969 169 V CB 1.350 33.219 31.823 0.077 0.000 0.995 169 V HN 0.860 nan 8.190 nan 0.000 0.471 170 L N 3.280 124.512 121.223 0.016 0.000 2.482 170 L HA 0.496 4.836 4.340 -0.000 0.000 0.242 170 L C -0.060 176.710 176.870 -0.166 0.000 1.210 170 L CA 0.229 54.898 54.840 -0.286 0.000 0.819 170 L CB 0.760 42.596 42.059 -0.372 0.000 1.203 170 L HN 0.889 nan 8.230 nan 0.000 0.495 171 Q N 0.808 120.489 119.800 -0.198 0.000 2.942 171 Q HA 0.201 4.541 4.340 -0.000 0.000 0.207 171 Q C -1.092 174.840 176.000 -0.114 0.000 0.819 171 Q CA 0.156 55.891 55.803 -0.113 0.000 1.231 171 Q CB 0.224 28.918 28.738 -0.074 0.000 1.639 171 Q HN 0.736 nan 8.270 nan 0.000 0.591 172 S N 3.336 118.978 115.700 -0.097 0.000 3.791 172 S HA -0.150 4.320 4.470 -0.000 0.000 0.393 172 S C 0.122 174.657 174.600 -0.108 0.000 0.936 172 S CA 1.229 59.379 58.200 -0.084 0.000 1.234 172 S CB -1.028 62.135 63.200 -0.062 0.000 0.891 172 S HN 1.061 nan 8.310 nan 0.000 0.519 173 D N -0.418 119.905 120.400 -0.127 0.000 2.792 173 D HA -0.200 4.440 4.640 -0.000 0.000 0.231 173 D C -0.443 175.754 176.300 -0.172 0.000 1.160 173 D CA 1.324 55.238 54.000 -0.142 0.000 0.697 173 D CB -0.668 40.057 40.800 -0.125 0.000 1.070 173 D HN 0.562 nan 8.370 nan 0.000 0.426 174 L N 0.735 121.827 121.223 -0.219 0.000 2.526 174 L HA 0.281 4.621 4.340 -0.000 0.000 0.263 174 L C -0.507 176.155 176.870 -0.346 0.000 0.943 174 L CA -0.662 54.063 54.840 -0.193 0.000 0.859 174 L CB 1.335 43.332 42.059 -0.104 0.000 1.313 174 L HN -0.138 nan 8.230 nan 0.000 0.406 175 Y N 1.775 121.911 120.300 -0.273 0.000 2.336 175 Y HA 0.444 4.994 4.550 -0.000 0.000 0.331 175 Y C 0.832 176.397 175.900 -0.558 0.000 1.211 175 Y CA 0.380 58.167 58.100 -0.522 0.000 1.346 175 Y CB 1.172 39.075 38.460 -0.929 0.000 1.271 175 Y HN 0.433 nan 8.280 nan 0.000 0.538 176 T N 4.477 118.962 114.554 -0.114 0.000 2.993 176 T HA 0.627 4.977 4.350 -0.000 0.000 0.312 176 T C -1.400 173.371 174.700 0.117 0.000 1.115 176 T CA -0.715 61.391 62.100 0.010 0.000 1.027 176 T CB 1.233 70.113 68.868 0.020 0.000 1.116 176 T HN 0.519 nan 8.240 nan 0.000 0.464 177 L N 0.274 121.615 121.223 0.197 0.000 2.654 177 L HA 1.049 5.389 4.340 -0.000 0.000 0.257 177 L C -1.108 175.877 176.870 0.192 0.000 1.093 177 L CA -0.795 54.168 54.840 0.206 0.000 0.903 177 L CB 1.638 43.853 42.059 0.260 0.000 1.520 177 L HN 0.737 nan 8.230 nan 0.000 0.402 178 S N -0.874 114.956 115.700 0.217 0.000 2.552 178 S HA 0.779 5.249 4.470 -0.000 0.000 0.272 178 S C -1.134 173.678 174.600 0.353 0.000 1.150 178 S CA -0.186 58.146 58.200 0.220 0.000 0.849 178 S CB 1.049 64.314 63.200 0.108 0.000 1.113 178 S HN 1.265 nan 8.310 nan 0.000 0.458 179 S N 1.283 117.213 115.700 0.383 0.000 2.647 179 S HA 0.755 5.225 4.470 -0.000 0.000 0.300 179 S C -0.292 174.518 174.600 0.351 0.000 1.129 179 S CA -0.231 58.238 58.200 0.448 0.000 1.029 179 S CB 0.917 64.463 63.200 0.577 0.000 1.007 179 S HN 1.375 nan 8.310 nan 0.000 0.484 180 S N 3.190 119.017 115.700 0.211 0.000 2.687 180 S HA 0.876 5.346 4.470 -0.000 0.000 0.283 180 S C -0.458 173.946 174.600 -0.326 0.000 1.170 180 S CA -0.709 57.492 58.200 0.003 0.000 1.008 180 S CB 1.591 64.852 63.200 0.102 0.000 1.026 180 S HN 1.128 nan 8.310 nan 0.000 0.541 181 V N 0.837 120.481 119.914 -0.451 0.000 2.891 181 V HA 0.614 4.734 4.120 -0.000 0.000 0.304 181 V C -1.099 174.805 176.094 -0.317 0.000 1.171 181 V CA -0.238 61.720 62.300 -0.570 0.000 0.943 181 V CB 2.210 33.340 31.823 -1.155 0.000 1.037 181 V HN 1.174 nan 8.190 nan 0.000 0.427 182 T N 5.685 120.112 114.554 -0.211 0.000 2.855 182 T HA 0.836 5.186 4.350 -0.000 0.000 0.281 182 T C -0.434 174.205 174.700 -0.101 0.000 1.007 182 T CA -0.168 61.861 62.100 -0.117 0.000 1.009 182 T CB 1.527 70.364 68.868 -0.051 0.000 0.983 182 T HN 1.341 nan 8.240 nan 0.000 0.455 183 V N 0.079 119.964 119.914 -0.047 0.000 3.203 183 V HA 0.785 4.904 4.120 -0.000 0.000 0.305 183 V C -3.302 172.813 176.094 0.036 0.000 1.361 183 V CA -3.053 59.248 62.300 0.000 0.000 1.066 183 V CB 1.501 33.347 31.823 0.038 0.000 1.085 183 V HN 0.519 nan 8.190 nan 0.000 0.456 184 P HA 0.368 nan 4.420 nan 0.000 0.280 184 P C 0.706 178.065 177.300 0.098 0.000 1.244 184 P CA 0.067 63.203 63.100 0.060 0.000 0.784 184 P CB 1.280 33.011 31.700 0.051 0.000 0.913 185 S N 0.375 116.132 115.700 0.094 0.000 2.440 185 S HA -0.146 4.323 4.470 -0.000 0.000 0.238 185 S C 1.367 176.034 174.600 0.112 0.000 1.010 185 S CA 1.223 59.500 58.200 0.129 0.000 0.972 185 S CB -1.019 62.241 63.200 0.100 0.000 0.774 185 S HN 0.429 nan 8.310 nan 0.000 0.501 186 S N 1.397 117.144 115.700 0.078 0.000 2.723 186 S HA 0.037 4.507 4.470 -0.000 0.000 0.231 186 S C 1.524 176.161 174.600 0.062 0.000 0.967 186 S CA 0.962 59.195 58.200 0.056 0.000 0.958 186 S CB -0.575 62.650 63.200 0.041 0.000 0.778 186 S HN 0.908 nan 8.310 nan 0.000 0.537 187 T N -3.402 111.212 114.554 0.100 0.000 3.388 187 T HA 0.061 4.411 4.350 -0.000 0.000 0.254 187 T C 1.180 175.971 174.700 0.151 0.000 1.002 187 T CA 0.043 62.208 62.100 0.108 0.000 1.164 187 T CB -0.678 68.258 68.868 0.113 0.000 1.184 187 T HN 0.351 nan 8.240 nan 0.000 0.399 188 W N 5.270 126.593 121.300 0.038 0.000 2.208 188 W HA -0.139 4.521 4.660 -0.000 0.000 0.329 188 W C -1.213 175.334 176.519 0.047 0.000 1.277 188 W CA 3.003 60.378 57.345 0.051 0.000 1.134 188 W CB -1.730 27.766 29.460 0.060 0.000 1.128 188 W HN 0.258 nan 8.180 nan 0.000 0.477 189 P HA -0.215 nan 4.420 nan 0.000 0.218 189 P C 1.489 178.519 177.300 -0.450 0.000 1.147 189 P CA 2.927 65.390 63.100 -1.062 0.000 0.827 189 P CB -0.288 30.912 31.700 -0.834 0.000 0.778 190 S N -0.263 115.300 115.700 -0.229 0.000 2.317 190 S HA -0.068 4.402 4.470 -0.000 0.000 0.212 190 S C 1.078 175.635 174.600 -0.071 0.000 1.030 190 S CA 0.517 58.650 58.200 -0.111 0.000 0.970 190 S CB -0.544 62.629 63.200 -0.045 0.000 0.928 190 S HN 0.274 nan 8.310 nan 0.000 0.451 191 E N 1.329 121.520 120.200 -0.014 0.000 2.231 191 E HA 0.283 4.633 4.350 -0.000 0.000 0.277 191 E C -0.325 176.323 176.600 0.079 0.000 0.999 191 E CA -0.285 56.135 56.400 0.034 0.000 0.827 191 E CB 1.061 30.798 29.700 0.062 0.000 1.101 191 E HN 0.126 nan 8.360 nan 0.000 0.393 192 T N 1.927 116.529 114.554 0.079 0.000 2.937 192 T HA 0.135 4.485 4.350 -0.000 0.000 0.316 192 T C -0.628 174.196 174.700 0.207 0.000 1.079 192 T CA -0.170 62.004 62.100 0.124 0.000 1.131 192 T CB 0.191 69.109 68.868 0.082 0.000 1.000 192 T HN 0.197 nan 8.240 nan 0.000 0.549 193 V N 5.023 125.106 119.914 0.282 0.000 2.559 193 V HA 0.420 4.540 4.120 -0.000 0.000 0.289 193 V C 0.243 176.457 176.094 0.201 0.000 1.036 193 V CA -0.903 61.579 62.300 0.304 0.000 0.887 193 V CB 1.489 33.577 31.823 0.441 0.000 1.022 193 V HN 1.086 nan 8.190 nan 0.000 0.442 194 T N 3.444 118.051 114.554 0.088 0.000 2.948 194 T HA 0.663 5.013 4.350 -0.000 0.000 0.285 194 T C -0.453 174.044 174.700 -0.339 0.000 1.019 194 T CA -0.334 61.720 62.100 -0.077 0.000 1.013 194 T CB 1.501 70.334 68.868 -0.059 0.000 1.117 194 T HN 1.075 nan 8.240 nan 0.000 0.533 195 c N 3.501 121.750 118.600 -0.584 0.000 2.431 195 c HA 0.813 5.383 4.570 -0.000 0.000 0.321 195 c C -0.621 173.133 174.090 -0.559 0.000 1.202 195 c CA -0.988 54.693 56.329 -1.079 0.000 1.398 195 c CB -0.582 40.952 42.510 -1.626 0.000 2.047 195 c HN 0.921 nan 8.230 nan 0.000 0.465 196 N N 1.992 120.431 118.700 -0.435 0.000 2.489 196 N HA 0.821 5.560 4.740 -0.000 0.000 0.284 196 N C -0.964 174.429 175.510 -0.195 0.000 1.158 196 N CA -0.519 52.393 53.050 -0.230 0.000 0.965 196 N CB 1.667 40.073 38.487 -0.134 0.000 1.195 196 N HN 0.704 nan 8.380 nan 0.000 0.506 197 V N -0.638 119.193 119.914 -0.137 0.000 2.891 197 V HA 0.815 4.934 4.120 -0.000 0.000 0.304 197 V C -1.144 174.895 176.094 -0.092 0.000 1.171 197 V CA -0.991 61.237 62.300 -0.120 0.000 0.943 197 V CB 1.729 33.469 31.823 -0.137 0.000 1.037 197 V HN 0.840 nan 8.190 nan 0.000 0.427 198 A N 1.968 124.734 122.820 -0.090 0.000 2.381 198 A HA 0.752 5.072 4.320 -0.000 0.000 0.299 198 A C -1.016 176.547 177.584 -0.034 0.000 1.049 198 A CA -0.437 51.568 52.037 -0.053 0.000 0.715 198 A CB 0.972 19.949 19.000 -0.037 0.000 1.222 198 A HN 1.066 nan 8.150 nan 0.000 0.428 199 H N 4.589 123.575 119.070 -0.140 0.000 2.736 199 H HA 0.315 4.871 4.556 -0.000 0.000 0.271 199 H C -2.275 173.008 175.328 -0.075 0.000 1.184 199 H CA -2.265 53.691 56.048 -0.152 0.000 1.378 199 H CB 1.487 31.148 29.762 -0.169 0.000 1.428 199 H HN 0.390 nan 8.280 nan 0.000 0.500 200 P HA -0.144 nan 4.420 nan 0.000 0.216 200 P C 1.502 178.713 177.300 -0.148 0.000 1.153 200 P CA 1.679 64.746 63.100 -0.056 0.000 0.848 200 P CB 0.184 31.879 31.700 -0.008 0.000 0.787 201 A N 0.010 122.730 122.820 -0.166 0.000 2.054 201 A HA -0.243 4.077 4.320 -0.000 0.000 0.223 201 A C 2.111 179.493 177.584 -0.337 0.000 1.169 201 A CA 2.621 54.535 52.037 -0.204 0.000 0.655 201 A CB -1.423 17.559 19.000 -0.031 0.000 0.812 201 A HN 0.402 nan 8.150 nan 0.000 0.462 202 S N -3.413 111.943 115.700 -0.573 0.000 2.666 202 S HA 0.328 4.798 4.470 -0.000 0.000 0.239 202 S C 0.431 174.921 174.600 -0.183 0.000 1.031 202 S CA 0.772 58.764 58.200 -0.347 0.000 1.015 202 S CB -0.154 62.806 63.200 -0.400 0.000 0.981 202 S HN 0.850 nan 8.310 nan 0.000 0.547 203 S N 1.075 116.678 115.700 -0.161 0.000 3.527 203 S HA -0.107 4.363 4.470 -0.000 0.000 0.409 203 S C -0.402 174.161 174.600 -0.062 0.000 0.900 203 S CA 0.810 58.962 58.200 -0.080 0.000 1.320 203 S CB -1.924 61.243 63.200 -0.054 0.000 0.915 203 S HN 0.730 nan 8.310 nan 0.000 0.575 204 T N 2.139 116.662 114.554 -0.053 0.000 2.985 204 T HA 0.389 4.739 4.350 -0.000 0.000 0.315 204 T C -0.283 174.410 174.700 -0.013 0.000 1.001 204 T CA -0.618 61.469 62.100 -0.022 0.000 1.016 204 T CB 1.281 70.150 68.868 0.002 0.000 0.993 204 T HN 0.456 nan 8.240 nan 0.000 0.454 205 K N 2.841 123.228 120.400 -0.022 0.000 2.123 205 K HA 0.817 5.137 4.320 -0.000 0.000 0.259 205 K C -0.967 175.609 176.600 -0.040 0.000 0.960 205 K CA -0.663 55.605 56.287 -0.031 0.000 0.872 205 K CB 0.979 33.462 32.500 -0.029 0.000 1.079 205 K HN 0.407 nan 8.250 nan 0.000 0.440 206 V N 0.561 120.440 119.914 -0.058 0.000 2.969 206 V HA 0.427 4.547 4.120 -0.000 0.000 0.304 206 V C -1.389 174.649 176.094 -0.093 0.000 1.192 206 V CA -1.144 61.114 62.300 -0.069 0.000 0.962 206 V CB 2.020 33.796 31.823 -0.078 0.000 1.045 206 V HN 0.812 nan 8.190 nan 0.000 0.428 207 D N 1.975 122.324 120.400 -0.086 0.000 2.481 207 D HA 0.668 5.308 4.640 -0.000 0.000 0.244 207 D C -1.018 175.221 176.300 -0.102 0.000 1.057 207 D CA -0.618 53.320 54.000 -0.104 0.000 0.848 207 D CB 3.127 43.884 40.800 -0.072 0.000 1.388 207 D HN 0.507 nan 8.370 nan 0.000 0.475 208 K N 1.490 121.808 120.400 -0.136 0.000 2.690 208 K HA 0.185 4.505 4.320 -0.000 0.000 0.243 208 K C -0.676 175.868 176.600 -0.093 0.000 0.982 208 K CA -0.512 55.714 56.287 -0.102 0.000 0.955 208 K CB 1.584 34.015 32.500 -0.114 0.000 1.185 208 K HN 0.177 nan 8.250 nan 0.000 0.467 209 K N 2.631 123.015 120.400 -0.026 0.000 2.230 209 K HA 0.296 4.616 4.320 -0.000 0.000 0.253 209 K C -0.357 176.290 176.600 0.079 0.000 1.008 209 K CA -0.112 56.193 56.287 0.030 0.000 0.910 209 K CB 0.511 33.042 32.500 0.051 0.000 0.994 209 K HN 0.547 nan 8.250 nan 0.000 0.495 210 I N 3.643 124.323 120.570 0.183 0.000 2.557 210 I HA 0.111 4.281 4.170 -0.000 0.000 0.277 210 I C -0.626 175.750 176.117 0.431 0.000 1.106 210 I CA -0.860 60.608 61.300 0.281 0.000 1.180 210 I CB 1.270 39.437 38.000 0.279 0.000 1.392 210 I HN 0.230 nan 8.210 nan 0.000 0.506 211 V N 8.180 128.251 119.914 0.261 0.000 2.599 211 V HA -0.009 4.110 4.120 -0.000 0.000 0.300 211 V C -0.668 175.601 176.094 0.292 0.000 1.034 211 V CA -0.763 61.655 62.300 0.197 0.000 1.115 211 V CB 0.075 31.966 31.823 0.113 0.000 0.934 211 V HN 0.564 nan 8.190 nan 0.000 0.485 212 P HA -0.197 nan 4.420 nan 0.000 0.223 212 P C 0.429 177.905 177.300 0.293 0.000 0.816 212 P CA 1.477 64.662 63.100 0.141 0.000 1.074 212 P CB 0.309 31.901 31.700 -0.179 0.000 0.700 213 R N -2.191 118.396 120.500 0.144 0.000 2.829 213 R HA 0.162 4.502 4.340 -0.000 0.000 0.267 213 R C -0.026 176.318 176.300 0.074 0.000 1.051 213 R CA -0.567 55.611 56.100 0.129 0.000 0.927 213 R CB -0.415 29.967 30.300 0.137 0.000 1.292 213 R HN -0.057 nan 8.270 nan 0.000 0.445 214 D N 0.268 120.705 120.400 0.061 0.000 2.368 214 D HA 0.082 4.722 4.640 -0.000 0.000 0.250 214 D C 0.584 176.902 176.300 0.031 0.000 1.142 214 D CA 0.455 54.480 54.000 0.041 0.000 0.925 214 D CB -0.309 40.511 40.800 0.034 0.000 0.896 214 D HN 0.488 nan 8.370 nan 0.000 0.525 215 C N -1.522 117.797 119.300 0.032 0.000 5.820 215 C HA -0.248 4.212 4.460 -0.000 0.000 0.325 215 C C 2.441 177.443 174.990 0.021 0.000 2.397 215 C CA 0.866 59.896 59.018 0.021 0.000 2.169 215 C CB -1.571 26.175 27.740 0.010 0.000 3.181 215 C HN 0.605 nan 8.230 nan 0.000 0.293 216 G N -2.383 106.431 108.800 0.023 0.000 2.441 216 G HA2 0.151 4.111 3.960 -0.000 0.000 0.212 216 G HA3 0.151 4.111 3.960 -0.000 0.000 0.212 216 G C 0.843 175.757 174.900 0.023 0.000 1.164 216 G CA 1.032 46.144 45.100 0.020 0.000 0.811 216 G HN 0.756 nan 8.290 nan 0.000 0.535 217 C N 0.000 119.318 119.300 0.029 0.000 2.653 217 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 217 C CA 0.000 59.037 59.018 0.032 0.000 1.963 217 C CB 0.000 27.762 27.740 0.037 0.000 2.134 217 C HN 0.000 nan 8.230 nan 0.000 0.568