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 1kr6_1_A DATA FIRST_RESID 1 DATA SEQUENCE ITGTSTVGVG RGVLGDQKNI NTTYSTYYYL QDNTRGNGIF TYDAKYRTTL DATA SEQUENCE PGSLWADADN QFFASYDAPA VDAHYYAGVT YDYYKNVHNR LSYDGNNAAI DATA SEQUENCE RSSVHYSQGY NNAFWNGSQM VYGDGDGQTF IPLSGGIDVV AHELTHAVTD DATA SEQUENCE YTAGLIYQNE SGAINEAISD IFGTLVEFYA NKNPDWEIGE DVYTPGISGD DATA SEQUENCE SLRSMSDPAK YGDPDHYSKR YTGTQDNGGV HINSGIINKA AYLISQGGTH DATA SEQUENCE YGVSVVGIGR DKLGKIFYRA LTQYLTPTSN FSQLRAAAVQ SATDLYGSTS DATA SEQUENCE QEVASVKQAF DAVGVK 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.094 176.117 -0.037 0.000 1.063 1 I CA 0.000 61.248 61.300 -0.087 0.000 1.566 1 I CB 0.000 37.820 38.000 -0.300 0.000 1.214 2 T N 2.150 116.679 114.554 -0.043 0.000 2.771 2 T HA 0.811 5.161 4.350 -0.000 0.000 0.291 2 T C 0.184 174.866 174.700 -0.030 0.000 0.954 2 T CA 0.321 62.410 62.100 -0.019 0.000 1.045 2 T CB 0.812 69.671 68.868 -0.015 0.000 0.917 2 T HN 1.199 nan 8.240 nan 0.000 0.484 3 G N 1.834 110.630 108.800 -0.005 0.000 2.494 3 G HA2 0.521 4.481 3.960 -0.000 0.000 0.308 3 G HA3 0.521 4.481 3.960 -0.000 0.000 0.308 3 G C -1.198 173.728 174.900 0.043 0.000 1.263 3 G CA -0.709 44.392 45.100 0.001 0.000 0.840 3 G HN 0.539 nan 8.290 nan 0.000 0.479 4 T N 1.415 116.022 114.554 0.089 0.000 2.767 4 T HA 0.573 4.923 4.350 -0.000 0.000 0.284 4 T C 0.277 175.061 174.700 0.141 0.000 0.973 4 T CA -0.102 62.070 62.100 0.120 0.000 0.996 4 T CB 1.267 70.237 68.868 0.170 0.000 0.927 4 T HN 0.475 nan 8.240 nan 0.000 0.456 5 S N 2.731 118.489 115.700 0.098 0.000 2.531 5 S HA 0.477 4.947 4.470 -0.000 0.000 0.279 5 S C 0.550 175.217 174.600 0.110 0.000 1.305 5 S CA -0.388 57.867 58.200 0.091 0.000 1.058 5 S CB 0.830 64.058 63.200 0.047 0.000 0.899 5 S HN 0.810 nan 8.310 nan 0.000 0.493 6 T N 1.681 116.316 114.554 0.135 0.000 2.681 6 T HA 0.612 4.962 4.350 -0.000 0.000 0.296 6 T C -1.678 173.087 174.700 0.110 0.000 1.157 6 T CA -0.518 61.661 62.100 0.131 0.000 1.025 6 T CB 0.988 69.973 68.868 0.194 0.000 1.441 6 T HN 0.293 nan 8.240 nan 0.000 0.504 7 V N 1.497 121.462 119.914 0.084 0.000 2.531 7 V HA 0.783 4.903 4.120 -0.000 0.000 0.301 7 V C 0.764 176.884 176.094 0.042 0.000 1.034 7 V CA -0.389 61.945 62.300 0.057 0.000 0.865 7 V CB 1.240 33.084 31.823 0.036 0.000 0.995 7 V HN 1.089 nan 8.190 nan 0.000 0.424 8 G N 2.042 110.870 108.800 0.047 0.000 2.601 8 G HA2 0.733 4.693 3.960 -0.000 0.000 0.317 8 G HA3 0.733 4.693 3.960 -0.000 0.000 0.317 8 G C -1.323 173.586 174.900 0.015 0.000 1.246 8 G CA -0.755 44.379 45.100 0.056 0.000 1.012 8 G HN 0.741 nan 8.290 nan 0.000 0.494 9 V N -0.913 119.011 119.914 0.015 0.000 2.925 9 V HA 0.959 5.079 4.120 -0.000 0.000 0.311 9 V C 0.138 176.032 176.094 -0.333 0.000 1.104 9 V CA 0.547 62.795 62.300 -0.088 0.000 0.954 9 V CB 1.785 33.622 31.823 0.024 0.000 1.022 9 V HN 1.566 nan 8.190 nan 0.000 0.427 10 G N 4.841 113.353 108.800 -0.480 0.000 2.606 10 G HA2 0.610 4.570 3.960 -0.000 0.000 0.300 10 G HA3 0.610 4.570 3.960 -0.000 0.000 0.300 10 G C -1.760 172.869 174.900 -0.451 0.000 1.360 10 G CA -0.973 43.662 45.100 -0.776 0.000 0.783 10 G HN 0.726 nan 8.290 nan 0.000 0.484 11 R N -0.592 119.738 120.500 -0.283 0.000 2.599 11 R HA 0.595 4.935 4.340 -0.000 0.000 0.295 11 R C 0.394 176.627 176.300 -0.113 0.000 0.963 11 R CA -0.460 55.607 56.100 -0.056 0.000 0.883 11 R CB 2.123 32.520 30.300 0.161 0.000 1.171 11 R HN 0.717 nan 8.270 nan 0.000 0.450 12 G N 0.313 109.034 108.800 -0.133 0.000 2.525 12 G HA2 0.196 4.156 3.960 -0.000 0.000 0.287 12 G HA3 0.196 4.156 3.960 -0.000 0.000 0.287 12 G C 1.022 175.886 174.900 -0.059 0.000 1.350 12 G CA -0.610 44.401 45.100 -0.147 0.000 1.039 12 G HN 0.318 nan 8.290 nan 0.000 0.513 13 V N -0.038 119.850 119.914 -0.044 0.000 2.392 13 V HA -0.132 3.988 4.120 -0.000 0.000 0.249 13 V C 2.500 178.610 176.094 0.027 0.000 1.059 13 V CA 1.386 63.689 62.300 0.006 0.000 1.051 13 V CB -0.580 31.255 31.823 0.020 0.000 0.658 13 V HN 0.454 nan 8.190 nan 0.000 0.455 14 L N 0.188 121.425 121.223 0.024 0.000 2.612 14 L HA 0.298 4.638 4.340 -0.000 0.000 0.230 14 L C 1.705 178.587 176.870 0.020 0.000 1.140 14 L CA 0.777 55.633 54.840 0.027 0.000 0.896 14 L CB -0.535 41.543 42.059 0.031 0.000 1.065 14 L HN 0.561 nan 8.230 nan 0.000 0.447 15 G N 0.594 109.404 108.800 0.017 0.000 2.159 15 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.256 15 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.256 15 G C -0.022 174.889 174.900 0.017 0.000 0.977 15 G CA 0.293 45.409 45.100 0.027 0.000 0.652 15 G HN 0.545 nan 8.290 nan 0.000 0.531 16 D N 0.105 120.497 120.400 -0.013 0.000 2.255 16 D HA 0.430 5.070 4.640 -0.000 0.000 0.249 16 D C 0.209 176.476 176.300 -0.055 0.000 1.078 16 D CA -0.395 53.586 54.000 -0.033 0.000 0.896 16 D CB 1.167 41.934 40.800 -0.055 0.000 1.194 16 D HN 0.429 nan 8.370 nan 0.000 0.429 17 Q N 0.931 120.714 119.800 -0.028 0.000 2.261 17 Q HA 0.288 4.628 4.340 -0.000 0.000 0.252 17 Q C -0.605 175.321 176.000 -0.123 0.000 0.915 17 Q CA -0.644 55.150 55.803 -0.014 0.000 0.915 17 Q CB 0.795 29.586 28.738 0.088 0.000 1.204 17 Q HN 0.570 nan 8.270 nan 0.000 0.421 18 K N 2.231 122.516 120.400 -0.193 0.000 2.556 18 K HA 0.418 4.738 4.320 -0.000 0.000 0.274 18 K C -1.304 175.181 176.600 -0.190 0.000 0.966 18 K CA -0.957 55.162 56.287 -0.280 0.000 0.865 18 K CB 1.041 33.139 32.500 -0.670 0.000 1.444 18 K HN 0.478 nan 8.250 nan 0.000 0.433 19 N N 1.749 120.397 118.700 -0.086 0.000 2.498 19 N HA 0.478 5.218 4.740 -0.000 0.000 0.287 19 N C -0.206 175.327 175.510 0.039 0.000 1.097 19 N CA -0.424 52.615 53.050 -0.019 0.000 0.973 19 N CB 1.237 39.739 38.487 0.025 0.000 1.153 19 N HN 0.582 nan 8.380 nan 0.000 0.472 20 I N -1.373 119.190 120.570 -0.011 0.000 2.730 20 I HA 0.466 4.636 4.170 -0.000 0.000 0.298 20 I C -0.558 175.570 176.117 0.020 0.000 1.089 20 I CA -1.089 60.221 61.300 0.017 0.000 1.041 20 I CB 1.979 39.922 38.000 -0.097 0.000 1.235 20 I HN 0.054 nan 8.210 nan 0.000 0.423 21 N N 4.071 122.801 118.700 0.050 0.000 2.430 21 N HA 0.329 5.069 4.740 -0.000 0.000 0.265 21 N C -0.198 175.384 175.510 0.119 0.000 1.100 21 N CA 0.087 53.170 53.050 0.054 0.000 0.961 21 N CB 1.588 40.068 38.487 -0.012 0.000 1.075 21 N HN 0.885 nan 8.380 nan 0.000 0.478 22 T N -1.443 113.179 114.554 0.113 0.000 2.858 22 T HA 0.601 4.951 4.350 -0.000 0.000 0.285 22 T C -0.190 174.626 174.700 0.195 0.000 1.052 22 T CA -0.707 61.487 62.100 0.157 0.000 1.009 22 T CB 1.707 70.724 68.868 0.249 0.000 1.241 22 T HN 0.179 nan 8.240 nan 0.000 0.542 23 T N 1.404 116.111 114.554 0.255 0.000 2.881 23 T HA 0.480 4.829 4.350 -0.000 0.000 0.290 23 T C -1.921 172.977 174.700 0.330 0.000 1.000 23 T CA -0.457 61.785 62.100 0.237 0.000 0.978 23 T CB 0.932 69.886 68.868 0.143 0.000 0.997 23 T HN 0.625 nan 8.240 nan 0.000 0.443 24 Y N 2.314 122.667 120.300 0.089 0.000 2.328 24 Y HA 0.611 5.161 4.550 -0.000 0.000 0.337 24 Y C -0.002 175.880 175.900 -0.030 0.000 1.008 24 Y CA -0.797 57.246 58.100 -0.095 0.000 1.129 24 Y CB 1.303 39.618 38.460 -0.242 0.000 1.185 24 Y HN 0.582 nan 8.280 nan 0.000 0.476 25 S N 4.698 120.055 115.700 -0.573 0.000 2.548 25 S HA 0.354 4.824 4.470 -0.000 0.000 0.168 25 S C 0.033 174.407 174.600 -0.376 0.000 1.068 25 S CA 0.325 58.246 58.200 -0.465 0.000 1.129 25 S CB -0.410 62.722 63.200 -0.113 0.000 1.435 25 S HN 1.028 nan 8.310 nan 0.000 0.410 26 T N 1.799 115.901 114.554 -0.754 0.000 13.029 26 T HA -0.248 4.102 4.350 -0.000 0.000 0.417 26 T C -0.096 174.360 174.700 -0.407 0.000 1.457 26 T CA 2.003 63.842 62.100 -0.434 0.000 2.388 26 T CB -1.438 67.325 68.868 -0.176 0.000 2.799 26 T HN 0.656 nan 8.240 nan 0.000 0.661 27 Y N -0.430 119.740 120.300 -0.217 0.000 2.602 27 Y HA 0.630 5.180 4.550 -0.000 0.000 0.330 27 Y C -0.236 175.513 175.900 -0.252 0.000 1.114 27 Y CA -1.106 56.856 58.100 -0.230 0.000 1.182 27 Y CB 0.890 39.065 38.460 -0.476 0.000 1.305 27 Y HN 0.237 nan 8.280 nan 0.000 0.502 28 Y N 0.869 121.266 120.300 0.162 0.000 2.335 28 Y HA 0.363 4.913 4.550 -0.000 0.000 0.339 28 Y C -1.037 174.918 175.900 0.091 0.000 0.987 28 Y CA -0.761 57.482 58.100 0.240 0.000 1.140 28 Y CB 0.346 38.953 38.460 0.245 0.000 1.173 28 Y HN 0.376 nan 8.280 nan 0.000 0.486 29 Y N 2.242 122.743 120.300 0.334 0.000 2.457 29 Y HA 0.399 4.949 4.550 -0.000 0.000 0.333 29 Y C 0.003 175.971 175.900 0.113 0.000 1.119 29 Y CA -1.197 57.040 58.100 0.229 0.000 1.143 29 Y CB 1.118 39.651 38.460 0.123 0.000 1.230 29 Y HN 0.400 nan 8.280 nan 0.000 0.469 30 L N 3.275 124.587 121.223 0.148 0.000 2.384 30 L HA 0.201 4.541 4.340 -0.000 0.000 0.258 30 L C -0.332 176.408 176.870 -0.216 0.000 1.266 30 L CA 0.276 54.895 54.840 -0.367 0.000 1.162 30 L CB -0.332 41.345 42.059 -0.637 0.000 1.375 30 L HN 0.566 nan 8.230 nan 0.000 0.420 31 Q N 1.853 121.618 119.800 -0.058 0.000 2.294 31 Q HA 0.176 4.516 4.340 -0.000 0.000 0.264 31 Q C -1.375 174.564 176.000 -0.101 0.000 0.992 31 Q CA -0.706 54.992 55.803 -0.175 0.000 0.747 31 Q CB 2.119 30.744 28.738 -0.189 0.000 1.262 31 Q HN 0.263 nan 8.270 nan 0.000 0.452 32 D N 3.071 123.377 120.400 -0.155 0.000 2.396 32 D HA 0.175 4.815 4.640 -0.000 0.000 0.225 32 D C -0.064 176.086 176.300 -0.250 0.000 1.121 32 D CA -0.216 53.687 54.000 -0.163 0.000 0.853 32 D CB 0.892 41.523 40.800 -0.282 0.000 1.043 32 D HN 0.546 nan 8.370 nan 0.000 0.500 33 N N 1.890 120.493 118.700 -0.162 0.000 2.336 33 N HA -0.067 4.673 4.740 -0.000 0.000 0.189 33 N C 1.350 176.787 175.510 -0.122 0.000 1.113 33 N CA 0.324 53.292 53.050 -0.136 0.000 0.858 33 N CB 0.419 38.864 38.487 -0.070 0.000 0.970 33 N HN 0.534 nan 8.380 nan 0.000 0.471 34 T N -2.004 112.465 114.554 -0.141 0.000 3.088 34 T HA 0.146 4.496 4.350 -0.000 0.000 0.259 34 T C 0.786 175.371 174.700 -0.193 0.000 1.122 34 T CA 0.174 62.198 62.100 -0.127 0.000 1.095 34 T CB 0.221 69.028 68.868 -0.101 0.000 0.930 34 T HN 0.002 nan 8.240 nan 0.000 0.508 35 R N 1.067 121.373 120.500 -0.324 0.000 2.388 35 R HA 0.553 4.893 4.340 -0.000 0.000 0.314 35 R C 1.119 177.096 176.300 -0.538 0.000 0.959 35 R CA -0.179 55.547 56.100 -0.623 0.000 0.851 35 R CB 1.326 31.011 30.300 -1.025 0.000 1.168 35 R HN 0.352 nan 8.270 nan 0.000 0.472 36 G N 2.957 111.601 108.800 -0.261 0.000 2.614 36 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.303 36 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.303 36 G C 0.378 175.253 174.900 -0.042 0.000 1.270 36 G CA 0.228 45.302 45.100 -0.044 0.000 0.988 36 G HN 0.620 nan 8.290 nan 0.000 0.551 37 N N 3.195 121.900 118.700 0.009 0.000 2.434 37 N HA 0.391 5.131 4.740 -0.000 0.000 0.196 37 N C 1.024 176.616 175.510 0.137 0.000 1.183 37 N CA 1.761 54.851 53.050 0.067 0.000 0.849 37 N CB 0.075 38.612 38.487 0.084 0.000 0.992 37 N HN 1.886 nan 8.380 nan 0.000 0.460 38 G N 0.379 109.180 108.800 0.002 0.000 2.587 38 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.686 38 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.686 38 G C -1.185 173.656 174.900 -0.098 0.000 1.236 38 G CA -0.911 44.107 45.100 -0.136 0.000 0.820 38 G HN 0.091 nan 8.290 nan 0.000 0.645 39 I N 0.521 120.879 120.570 -0.353 0.000 2.418 39 I HA 0.559 4.729 4.170 -0.000 0.000 0.287 39 I C -0.585 175.399 176.117 -0.221 0.000 1.008 39 I CA -0.624 60.596 61.300 -0.133 0.000 1.104 39 I CB 1.520 39.367 38.000 -0.255 0.000 1.264 39 I HN 0.355 nan 8.210 nan 0.000 0.438 40 F N 3.290 123.349 119.950 0.182 0.000 2.507 40 F HA 0.495 5.022 4.527 0.000 0.000 0.325 40 F C 0.243 176.155 175.800 0.187 0.000 1.116 40 F CA -0.687 57.403 58.000 0.148 0.000 0.930 40 F CB 2.238 41.313 39.000 0.125 0.000 1.146 40 F HN 0.213 nan 8.300 nan 0.000 0.447 41 T N 2.560 117.230 114.554 0.195 0.000 2.792 41 T HA 0.510 4.860 4.350 -0.000 0.000 0.280 41 T C -1.186 173.587 174.700 0.121 0.000 0.990 41 T CA -0.644 61.586 62.100 0.217 0.000 0.960 41 T CB 0.654 69.583 68.868 0.101 0.000 0.939 41 T HN 0.240 nan 8.240 nan 0.000 0.439 42 Y N 0.897 121.379 120.300 0.304 0.000 2.528 42 Y HA 0.536 5.086 4.550 0.000 0.000 0.335 42 Y C 0.260 176.394 175.900 0.390 0.000 1.093 42 Y CA -1.462 56.830 58.100 0.320 0.000 1.134 42 Y CB 1.051 39.633 38.460 0.203 0.000 1.253 42 Y HN 0.462 nan 8.280 nan 0.000 0.478 43 D N 0.556 121.243 120.400 0.478 0.000 2.329 43 D HA 0.438 5.078 4.640 -0.000 0.000 0.232 43 D C 0.132 176.573 176.300 0.236 0.000 1.088 43 D CA -0.247 53.958 54.000 0.341 0.000 0.835 43 D CB 1.652 42.406 40.800 -0.076 0.000 1.078 43 D HN 0.665 nan 8.370 nan 0.000 0.495 44 A N 3.948 126.917 122.820 0.248 0.000 2.251 44 A HA 0.065 4.385 4.320 -0.000 0.000 0.209 44 A C 0.895 178.542 177.584 0.104 0.000 1.187 44 A CA 0.055 52.202 52.037 0.184 0.000 0.823 44 A CB -0.393 18.757 19.000 0.250 0.000 0.846 44 A HN 0.749 nan 8.150 nan 0.000 0.486 45 K N -1.964 118.464 120.400 0.047 0.000 3.071 45 K HA -0.289 4.031 4.320 -0.000 0.000 0.262 45 K C -0.458 176.107 176.600 -0.059 0.000 0.977 45 K CA 0.710 56.931 56.287 -0.109 0.000 0.721 45 K CB -2.145 30.323 32.500 -0.054 0.000 1.293 45 K HN 0.585 nan 8.250 nan 0.000 0.475 46 Y N -3.468 116.916 120.300 0.140 0.000 4.881 46 Y HA -0.352 4.198 4.550 -0.000 0.000 0.241 46 Y C 0.822 176.701 175.900 -0.035 0.000 0.985 46 Y CA 1.142 59.282 58.100 0.065 0.000 1.976 46 Y CB -1.513 36.982 38.460 0.059 0.000 1.528 46 Y HN 0.298 nan 8.280 nan 0.000 0.581 47 R N -0.125 120.416 120.500 0.069 0.000 2.705 47 R HA 0.656 4.996 4.340 -0.000 0.000 0.246 47 R C 1.373 177.568 176.300 -0.175 0.000 1.142 47 R CA 0.305 56.388 56.100 -0.030 0.000 1.114 47 R CB 0.253 30.558 30.300 0.008 0.000 1.256 47 R HN 0.216 nan 8.270 nan 0.000 0.536 48 T N -3.553 110.897 114.554 -0.174 0.000 3.085 48 T HA 0.124 4.473 4.350 -0.000 0.000 0.264 48 T C 0.399 175.148 174.700 0.083 0.000 1.019 48 T CA -0.260 61.724 62.100 -0.194 0.000 0.910 48 T CB 0.140 68.875 68.868 -0.222 0.000 1.059 48 T HN 0.273 nan 8.240 nan 0.000 0.542 49 T N 3.236 117.818 114.554 0.046 0.000 2.832 49 T HA 0.556 4.906 4.350 -0.000 0.000 0.296 49 T C -0.254 174.484 174.700 0.063 0.000 0.968 49 T CA -0.245 61.884 62.100 0.048 0.000 1.107 49 T CB 0.519 69.399 68.868 0.020 0.000 0.916 49 T HN 0.284 nan 8.240 nan 0.000 0.517 50 L N 5.395 126.634 121.223 0.028 0.000 2.333 50 L HA 0.452 4.792 4.340 -0.000 0.000 0.269 50 L C -0.866 175.937 176.870 -0.110 0.000 1.010 50 L CA -1.954 52.865 54.840 -0.036 0.000 0.818 50 L CB 1.893 43.912 42.059 -0.065 0.000 1.306 50 L HN 0.481 nan 8.230 nan 0.000 0.430 51 P HA 0.161 nan 4.420 nan 0.000 0.240 51 P C 0.536 177.760 177.300 -0.127 0.000 1.190 51 P CA 0.688 63.596 63.100 -0.321 0.000 0.781 51 P CB 0.992 32.188 31.700 -0.840 0.000 0.931 52 G N 0.780 109.564 108.800 -0.027 0.000 2.445 52 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.212 52 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.212 52 G C -0.718 174.305 174.900 0.204 0.000 1.217 52 G CA -0.139 45.023 45.100 0.102 0.000 1.002 52 G HN 0.564 nan 8.290 nan 0.000 0.574 53 S N -0.462 115.387 115.700 0.249 0.000 2.472 53 S HA 0.674 5.144 4.470 -0.000 0.000 0.303 53 S C -0.117 174.662 174.600 0.299 0.000 1.099 53 S CA -0.296 58.054 58.200 0.250 0.000 1.077 53 S CB 1.969 65.218 63.200 0.080 0.000 1.031 53 S HN 1.842 nan 8.310 nan 0.000 0.487 54 L N 4.194 125.542 121.223 0.208 0.000 2.578 54 L HA 0.135 4.475 4.340 -0.000 0.000 0.279 54 L C 0.168 177.132 176.870 0.156 0.000 1.227 54 L CA -0.020 54.765 54.840 -0.091 0.000 0.900 54 L CB -0.147 41.873 42.059 -0.066 0.000 1.144 54 L HN 0.874 nan 8.230 nan 0.000 0.496 55 W N 6.984 128.282 121.300 -0.004 0.000 2.489 55 W HA 0.359 5.019 4.660 -0.000 0.000 0.327 55 W C -0.469 176.073 176.519 0.039 0.000 1.436 55 W CA -0.168 57.205 57.345 0.047 0.000 1.315 55 W CB 0.364 29.834 29.460 0.016 0.000 1.373 55 W HN 0.736 nan 8.180 nan 0.000 0.557 56 A N 5.210 127.930 122.820 -0.166 0.000 2.342 56 A HA 0.474 4.794 4.320 -0.000 0.000 0.323 56 A C -1.413 176.064 177.584 -0.177 0.000 1.125 56 A CA -0.569 51.221 52.037 -0.411 0.000 0.785 56 A CB 1.540 20.024 19.000 -0.861 0.000 1.221 56 A HN 0.596 nan 8.150 nan 0.000 0.463 57 D N 0.962 121.387 120.400 0.040 0.000 2.819 57 D HA 0.602 5.242 4.640 -0.000 0.000 0.232 57 D C 0.715 177.170 176.300 0.259 0.000 1.160 57 D CA 0.174 54.230 54.000 0.094 0.000 0.858 57 D CB 1.980 42.701 40.800 -0.132 0.000 1.610 57 D HN 0.469 nan 8.370 nan 0.000 0.481 58 A N 2.658 125.610 122.820 0.219 0.000 1.968 58 A HA -0.018 4.302 4.320 -0.000 0.000 0.217 58 A C 1.175 178.885 177.584 0.210 0.000 1.169 58 A CA 1.570 53.748 52.037 0.235 0.000 0.638 58 A CB -0.144 18.938 19.000 0.137 0.000 0.812 58 A HN 0.692 nan 8.150 nan 0.000 0.446 59 D N -3.815 116.585 120.400 0.001 0.000 2.503 59 D HA 0.082 4.722 4.640 -0.000 0.000 0.218 59 D C 0.373 176.345 176.300 -0.546 0.000 1.183 59 D CA 0.148 54.053 54.000 -0.159 0.000 0.827 59 D CB -0.558 40.176 40.800 -0.110 0.000 1.034 59 D HN 0.140 nan 8.370 nan 0.000 0.510 60 N N 0.176 118.449 118.700 -0.711 0.000 2.782 60 N HA -0.199 4.541 4.740 -0.000 0.000 0.251 60 N C -1.183 174.082 175.510 -0.408 0.000 1.101 60 N CA 0.770 53.395 53.050 -0.708 0.000 0.764 60 N CB -1.103 36.643 38.487 -1.235 0.000 1.122 60 N HN 0.539 nan 8.380 nan 0.000 0.561 61 Q N -0.368 119.106 119.800 -0.544 0.000 2.325 61 Q HA 0.391 4.731 4.340 -0.000 0.000 0.270 61 Q C -0.848 174.822 176.000 -0.549 0.000 1.020 61 Q CA -0.451 55.168 55.803 -0.307 0.000 0.785 61 Q CB 0.777 29.507 28.738 -0.014 0.000 1.259 61 Q HN 0.223 nan 8.270 nan 0.000 0.452 62 F N 2.210 121.882 119.950 -0.463 0.000 2.438 62 F HA 0.325 4.852 4.527 -0.000 0.000 0.315 62 F C -0.024 175.496 175.800 -0.466 0.000 1.258 62 F CA -0.445 57.345 58.000 -0.350 0.000 1.180 62 F CB 0.191 38.988 39.000 -0.338 0.000 1.412 62 F HN 0.538 nan 8.300 nan 0.000 0.544 63 F N 0.584 120.594 119.950 0.100 0.000 2.678 63 F HA 0.437 4.963 4.527 -0.000 0.000 0.305 63 F C 1.392 177.244 175.800 0.085 0.000 1.090 63 F CA -0.577 57.467 58.000 0.072 0.000 1.272 63 F CB -0.222 38.798 39.000 0.033 0.000 1.060 63 F HN 0.207 nan 8.300 nan 0.000 0.576 64 A N 0.239 123.205 122.820 0.244 0.000 2.371 64 A HA 0.375 4.695 4.320 -0.000 0.000 0.257 64 A C 1.572 179.299 177.584 0.239 0.000 1.089 64 A CA 0.349 52.525 52.037 0.231 0.000 0.794 64 A CB 0.265 19.409 19.000 0.241 0.000 1.029 64 A HN 0.336 nan 8.150 nan 0.000 0.488 65 S N 1.134 116.970 115.700 0.226 0.000 2.383 65 S HA -0.272 4.198 4.470 -0.000 0.000 0.229 65 S C 1.657 176.436 174.600 0.298 0.000 1.030 65 S CA 1.923 60.256 58.200 0.222 0.000 1.002 65 S CB -0.754 62.566 63.200 0.199 0.000 0.829 65 S HN 0.846 nan 8.310 nan 0.000 0.467 66 Y N 2.849 123.293 120.300 0.241 0.000 2.421 66 Y HA -0.055 4.495 4.550 -0.000 0.000 0.292 66 Y C 1.442 177.649 175.900 0.512 0.000 1.136 66 Y CA 1.496 59.806 58.100 0.350 0.000 1.255 66 Y CB -0.336 38.266 38.460 0.236 0.000 0.991 66 Y HN 0.251 nan 8.280 nan 0.000 0.552 67 D N -0.336 120.302 120.400 0.396 0.000 2.234 67 D HA -0.060 4.580 4.640 -0.000 0.000 0.205 67 D C 2.316 178.542 176.300 -0.123 0.000 0.962 67 D CA 0.988 55.099 54.000 0.185 0.000 0.855 67 D CB -0.554 40.402 40.800 0.260 0.000 0.951 67 D HN 0.412 nan 8.370 nan 0.000 0.500 68 A N 2.067 124.869 122.820 -0.030 0.000 1.896 68 A HA -0.204 4.116 4.320 -0.000 0.000 0.220 68 A C -0.147 177.313 177.584 -0.207 0.000 1.206 68 A CA 1.910 53.888 52.037 -0.098 0.000 0.647 68 A CB -1.709 17.288 19.000 -0.005 0.000 0.828 68 A HN 0.214 nan 8.150 nan 0.000 0.455 69 P HA -0.070 nan 4.420 nan 0.000 0.217 69 P C 1.666 178.722 177.300 -0.406 0.000 1.150 69 P CA 1.823 64.737 63.100 -0.310 0.000 0.832 69 P CB -0.111 31.348 31.700 -0.403 0.000 0.787 70 A N -0.666 121.808 122.820 -0.576 0.000 1.898 70 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 70 A C 2.315 179.547 177.584 -0.586 0.000 1.181 70 A CA 1.505 53.109 52.037 -0.723 0.000 0.620 70 A CB -1.655 16.399 19.000 -1.577 0.000 0.819 70 A HN -0.004 nan 8.150 nan 0.000 0.442 71 V N 0.754 120.327 119.914 -0.569 0.000 2.287 71 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 71 V C 2.202 178.077 176.094 -0.366 0.000 1.053 71 V CA 2.465 64.471 62.300 -0.489 0.000 1.027 71 V CB -0.756 30.810 31.823 -0.429 0.000 0.646 71 V HN 0.501 nan 8.190 nan 0.000 0.447 72 D N -0.032 120.152 120.400 -0.360 0.000 2.144 72 D HA -0.059 4.581 4.640 -0.000 0.000 0.200 72 D C 2.207 178.348 176.300 -0.266 0.000 0.978 72 D CA 1.497 55.256 54.000 -0.402 0.000 0.833 72 D CB -0.290 40.369 40.800 -0.235 0.000 0.961 72 D HN 0.430 nan 8.370 nan 0.000 0.470 73 A N 0.191 122.863 122.820 -0.247 0.000 1.902 73 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 73 A C 2.044 179.608 177.584 -0.034 0.000 1.181 73 A CA 1.766 53.682 52.037 -0.202 0.000 0.623 73 A CB -0.763 18.092 19.000 -0.241 0.000 0.818 73 A HN 0.264 nan 8.150 nan 0.000 0.443 74 H N -2.407 116.553 119.070 -0.184 0.000 2.326 74 H HA -0.135 4.421 4.556 -0.000 0.000 0.301 74 H C 1.856 177.112 175.328 -0.121 0.000 1.081 74 H CA 2.151 58.108 56.048 -0.152 0.000 1.334 74 H CB -0.416 29.191 29.762 -0.260 0.000 1.385 74 H HN 0.550 nan 8.280 nan 0.000 0.504 75 Y N -0.409 119.739 120.300 -0.253 0.000 2.145 75 Y HA -0.277 4.273 4.550 -0.000 0.000 0.286 75 Y C 1.667 177.448 175.900 -0.198 0.000 1.145 75 Y CA 1.707 59.619 58.100 -0.314 0.000 1.148 75 Y CB -0.429 37.754 38.460 -0.462 0.000 0.981 75 Y HN 0.231 nan 8.280 nan 0.000 0.507 76 Y N -0.434 119.911 120.300 0.075 0.000 2.373 76 Y HA -0.033 4.517 4.550 -0.000 0.000 0.293 76 Y C 2.505 178.402 175.900 -0.005 0.000 1.129 76 Y CA 0.440 58.559 58.100 0.031 0.000 1.226 76 Y CB -1.254 37.240 38.460 0.057 0.000 1.000 76 Y HN 0.251 nan 8.280 nan 0.000 0.549 77 A N 0.014 122.905 122.820 0.118 0.000 1.930 77 A HA -0.058 4.262 4.320 -0.000 0.000 0.217 77 A C 2.640 180.260 177.584 0.061 0.000 1.175 77 A CA 1.623 53.730 52.037 0.116 0.000 0.627 77 A CB -1.311 17.745 19.000 0.093 0.000 0.815 77 A HN 0.432 nan 8.150 nan 0.000 0.443 78 G N -0.490 108.250 108.800 -0.100 0.000 2.402 78 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.216 78 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.216 78 G C 1.494 176.383 174.900 -0.018 0.000 1.162 78 G CA 1.214 46.228 45.100 -0.143 0.000 0.777 78 G HN 0.305 nan 8.290 nan 0.000 0.539 79 V N 1.111 120.993 119.914 -0.054 0.000 2.343 79 V HA -0.182 3.938 4.120 -0.000 0.000 0.247 79 V C 3.151 179.361 176.094 0.194 0.000 1.051 79 V CA 2.332 64.684 62.300 0.086 0.000 1.036 79 V CB -0.934 30.971 31.823 0.137 0.000 0.654 79 V HN 0.387 nan 8.190 nan 0.000 0.451 80 T N -0.868 113.798 114.554 0.185 0.000 2.821 80 T HA -0.221 4.129 4.350 -0.000 0.000 0.267 80 T C 1.754 176.625 174.700 0.286 0.000 1.046 80 T CA 1.943 64.170 62.100 0.212 0.000 1.139 80 T CB -0.382 68.625 68.868 0.231 0.000 0.871 80 T HN 0.591 nan 8.240 nan 0.000 0.454 81 Y N 2.431 122.815 120.300 0.139 0.000 2.181 81 Y HA -0.178 4.372 4.550 -0.000 0.000 0.288 81 Y C 1.942 177.883 175.900 0.069 0.000 1.146 81 Y CA 1.435 59.602 58.100 0.112 0.000 1.164 81 Y CB -0.438 38.043 38.460 0.035 0.000 0.982 81 Y HN 0.110 nan 8.280 nan 0.000 0.515 82 D N -0.813 119.745 120.400 0.263 0.000 2.117 82 D HA -0.234 4.406 4.640 -0.000 0.000 0.197 82 D C 1.918 178.147 176.300 -0.119 0.000 0.987 82 D CA 1.676 55.764 54.000 0.145 0.000 0.829 82 D CB -0.854 40.092 40.800 0.243 0.000 0.961 82 D HN 0.517 nan 8.370 nan 0.000 0.460 83 Y N 0.499 120.564 120.300 -0.393 0.000 2.097 83 Y HA -0.326 4.223 4.550 -0.000 0.000 0.282 83 Y C 2.112 177.656 175.900 -0.594 0.000 1.152 83 Y CA 1.629 59.202 58.100 -0.878 0.000 1.136 83 Y CB -0.733 37.228 38.460 -0.832 0.000 0.975 83 Y HN -0.046 nan 8.280 nan 0.000 0.498 84 Y N 0.676 120.749 120.300 -0.379 0.000 2.224 84 Y HA -0.200 4.350 4.550 -0.000 0.000 0.289 84 Y C 2.672 178.281 175.900 -0.485 0.000 1.146 84 Y CA 2.035 59.877 58.100 -0.429 0.000 1.182 84 Y CB -0.489 37.818 38.460 -0.256 0.000 0.983 84 Y HN 0.168 nan 8.280 nan 0.000 0.524 85 K N -0.010 120.181 120.400 -0.348 0.000 2.031 85 K HA -0.136 4.184 4.320 -0.000 0.000 0.205 85 K C 1.678 178.114 176.600 -0.272 0.000 1.049 85 K CA 1.492 57.583 56.287 -0.326 0.000 0.939 85 K CB -0.040 32.248 32.500 -0.354 0.000 0.717 85 K HN 0.204 nan 8.250 nan 0.000 0.438 86 N N 0.266 118.796 118.700 -0.284 0.000 2.216 86 N HA -0.100 4.640 4.740 -0.000 0.000 0.183 86 N C 1.775 177.077 175.510 -0.346 0.000 1.017 86 N CA 1.105 54.016 53.050 -0.231 0.000 0.861 86 N CB 0.027 38.451 38.487 -0.105 0.000 0.986 86 N HN 0.043 nan 8.380 nan 0.000 0.428 87 V N 0.383 119.919 119.914 -0.630 0.000 2.599 87 V HA -0.030 4.090 4.120 -0.000 0.000 0.245 87 V C 1.221 176.773 176.094 -0.903 0.000 1.046 87 V CA 1.100 62.903 62.300 -0.827 0.000 1.065 87 V CB -0.265 30.760 31.823 -1.331 0.000 0.703 87 V HN 0.345 nan 8.190 nan 0.000 0.464 88 H N -0.739 117.972 119.070 -0.598 0.000 2.755 88 H HA 0.255 4.811 4.556 -0.000 0.000 0.273 88 H C 0.942 176.028 175.328 -0.402 0.000 1.055 88 H CA 0.239 55.914 56.048 -0.621 0.000 1.191 88 H CB 0.060 29.125 29.762 -1.162 0.000 1.536 88 H HN 0.467 nan 8.280 nan 0.000 0.529 89 N N 1.473 120.035 118.700 -0.230 0.000 2.735 89 N HA -0.219 4.521 4.740 -0.000 0.000 0.248 89 N C -0.326 175.116 175.510 -0.113 0.000 1.083 89 N CA 0.299 53.261 53.050 -0.147 0.000 0.703 89 N CB -0.789 37.642 38.487 -0.093 0.000 1.005 89 N HN 0.373 nan 8.380 nan 0.000 0.550 90 R N 0.703 121.117 120.500 -0.142 0.000 2.387 90 R HA 0.428 4.768 4.340 -0.000 0.000 0.314 90 R C -0.518 175.652 176.300 -0.217 0.000 0.958 90 R CA -0.724 55.308 56.100 -0.114 0.000 0.846 90 R CB 0.633 30.904 30.300 -0.049 0.000 1.147 90 R HN 0.230 nan 8.270 nan 0.000 0.447 91 L N 4.314 125.419 121.223 -0.196 0.000 2.282 91 L HA 0.217 4.557 4.340 -0.000 0.000 0.287 91 L C 0.469 177.194 176.870 -0.243 0.000 1.075 91 L CA 0.071 54.774 54.840 -0.228 0.000 0.839 91 L CB 0.910 42.910 42.059 -0.099 0.000 1.219 91 L HN 0.958 nan 8.230 nan 0.000 0.434 92 S N 1.870 117.367 115.700 -0.338 0.000 3.654 92 S HA -0.294 4.176 4.470 -0.000 0.000 0.640 92 S C 0.867 175.260 174.600 -0.345 0.000 2.223 92 S CA 1.069 59.133 58.200 -0.228 0.000 2.391 92 S CB -0.374 62.710 63.200 -0.193 0.000 0.328 92 S HN 0.717 nan 8.310 nan 0.000 1.790 93 Y N 0.978 121.109 120.300 -0.280 0.000 2.373 93 Y HA 0.148 4.698 4.550 -0.000 0.000 0.293 93 Y C 1.848 177.463 175.900 -0.474 0.000 1.129 93 Y CA 1.383 59.234 58.100 -0.415 0.000 1.226 93 Y CB -0.561 37.650 38.460 -0.416 0.000 1.000 93 Y HN 0.625 nan 8.280 nan 0.000 0.549 94 D N -0.637 119.323 120.400 -0.733 0.000 2.349 94 D HA 0.145 4.785 4.640 -0.000 0.000 0.214 94 D C 1.819 177.941 176.300 -0.298 0.000 1.063 94 D CA 0.549 54.154 54.000 -0.658 0.000 0.847 94 D CB -0.053 40.194 40.800 -0.921 0.000 0.933 94 D HN 0.513 nan 8.370 nan 0.000 0.513 95 G N 1.061 109.697 108.800 -0.274 0.000 2.179 95 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.260 95 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.260 95 G C 0.524 175.343 174.900 -0.135 0.000 0.977 95 G CA 0.337 45.340 45.100 -0.162 0.000 0.641 95 G HN 0.526 nan 8.290 nan 0.000 0.533 96 N N 0.615 119.212 118.700 -0.172 0.000 2.451 96 N HA 0.213 4.953 4.740 -0.000 0.000 0.271 96 N C 0.781 176.222 175.510 -0.115 0.000 1.410 96 N CA 0.107 53.089 53.050 -0.114 0.000 0.884 96 N CB -0.181 38.254 38.487 -0.086 0.000 1.332 96 N HN 0.185 nan 8.380 nan 0.000 0.498 97 N N -0.085 118.542 118.700 -0.121 0.000 2.735 97 N HA -0.190 4.550 4.740 -0.000 0.000 0.248 97 N C -0.562 174.884 175.510 -0.106 0.000 1.083 97 N CA 0.924 53.945 53.050 -0.049 0.000 0.703 97 N CB -1.452 37.049 38.487 0.024 0.000 1.005 97 N HN 0.522 nan 8.380 nan 0.000 0.550 98 A N -0.080 122.563 122.820 -0.295 0.000 2.531 98 A HA 0.514 4.834 4.320 -0.000 0.000 0.236 98 A C 1.052 178.557 177.584 -0.132 0.000 1.062 98 A CA 0.453 52.310 52.037 -0.301 0.000 0.760 98 A CB 0.322 18.919 19.000 -0.672 0.000 0.995 98 A HN 0.585 nan 8.150 nan 0.000 0.501 99 A N 2.080 124.937 122.820 0.062 0.000 2.498 99 A HA 0.471 4.791 4.320 -0.000 0.000 0.239 99 A C 0.106 177.903 177.584 0.356 0.000 1.068 99 A CA 0.064 52.247 52.037 0.244 0.000 0.766 99 A CB -0.219 18.947 19.000 0.276 0.000 1.003 99 A HN 0.725 nan 8.150 nan 0.000 0.497 100 I N 2.558 123.377 120.570 0.415 0.000 2.336 100 I HA 0.354 4.524 4.170 -0.000 0.000 0.292 100 I C 0.326 176.732 176.117 0.481 0.000 0.991 100 I CA -0.116 61.471 61.300 0.479 0.000 1.227 100 I CB 1.224 39.449 38.000 0.375 0.000 1.366 100 I HN 0.689 nan 8.210 nan 0.000 0.466 101 R N 4.285 125.049 120.500 0.439 0.000 2.599 101 R HA 0.711 5.051 4.340 -0.000 0.000 0.295 101 R C -1.123 175.382 176.300 0.341 0.000 0.963 101 R CA -0.695 55.666 56.100 0.435 0.000 0.883 101 R CB 2.335 32.817 30.300 0.303 0.000 1.171 101 R HN 0.513 nan 8.270 nan 0.000 0.450 102 S N 0.506 116.451 115.700 0.408 0.000 2.541 102 S HA 0.496 4.966 4.470 -0.000 0.000 0.280 102 S C -0.992 173.825 174.600 0.362 0.000 1.112 102 S CA -0.785 57.616 58.200 0.336 0.000 0.925 102 S CB 2.224 65.674 63.200 0.416 0.000 1.067 102 S HN 0.468 nan 8.310 nan 0.000 0.479 103 S N 1.629 117.462 115.700 0.222 0.000 2.502 103 S HA 0.746 5.215 4.470 -0.000 0.000 0.304 103 S C -0.118 174.628 174.600 0.244 0.000 1.097 103 S CA -0.750 57.594 58.200 0.239 0.000 1.045 103 S CB 1.426 64.686 63.200 0.099 0.000 1.019 103 S HN 0.691 nan 8.310 nan 0.000 0.481 104 V N 0.209 120.275 119.914 0.254 0.000 3.166 104 V HA 0.677 4.797 4.120 -0.000 0.000 0.317 104 V C -0.007 176.196 176.094 0.183 0.000 1.136 104 V CA -0.790 61.598 62.300 0.146 0.000 1.035 104 V CB 0.764 32.524 31.823 -0.104 0.000 1.110 104 V HN 0.986 nan 8.190 nan 0.000 0.450 105 H N -1.395 117.798 119.070 0.204 0.000 2.826 105 H HA -0.207 4.349 4.556 -0.000 0.000 0.306 105 H C -0.553 174.922 175.328 0.246 0.000 1.235 105 H CA 1.152 57.305 56.048 0.176 0.000 1.150 105 H CB -1.706 28.011 29.762 -0.074 0.000 1.409 105 H HN 0.934 nan 8.280 nan 0.000 0.420 106 Y N 1.143 121.579 120.300 0.227 0.000 2.436 106 Y HA 0.341 4.891 4.550 -0.000 0.000 0.336 106 Y C 1.142 177.118 175.900 0.126 0.000 1.049 106 Y CA 1.125 59.297 58.100 0.120 0.000 1.294 106 Y CB 0.633 39.102 38.460 0.014 0.000 1.179 106 Y HN 0.513 nan 8.280 nan 0.000 0.520 107 S N 3.561 119.017 115.700 -0.408 0.000 3.307 107 S HA -0.265 4.205 4.470 -0.000 0.000 0.634 107 S C -0.943 173.702 174.600 0.075 0.000 2.711 107 S CA 0.896 58.915 58.200 -0.301 0.000 2.940 107 S CB -0.640 62.211 63.200 -0.582 0.000 0.331 107 S HN 0.875 nan 8.310 nan 0.000 1.766 108 Q N 0.253 120.090 119.800 0.062 0.000 2.330 108 Q HA 0.515 4.855 4.340 -0.000 0.000 0.269 108 Q C 0.582 176.662 176.000 0.135 0.000 1.022 108 Q CA -0.088 55.756 55.803 0.069 0.000 0.796 108 Q CB 1.561 30.279 28.738 -0.033 0.000 1.271 108 Q HN 1.706 nan 8.270 nan 0.000 0.450 109 G N 1.989 110.882 108.800 0.155 0.000 2.341 109 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.292 109 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.292 109 G C -0.606 174.437 174.900 0.237 0.000 1.021 109 G CA 0.360 45.562 45.100 0.170 0.000 0.905 109 G HN 0.610 nan 8.290 nan 0.000 0.508 110 Y N 0.967 121.357 120.300 0.150 0.000 2.436 110 Y HA 0.390 4.940 4.550 -0.000 0.000 0.343 110 Y C 0.887 176.880 175.900 0.156 0.000 1.008 110 Y CA -1.135 57.067 58.100 0.170 0.000 1.241 110 Y CB 0.582 39.189 38.460 0.246 0.000 1.153 110 Y HN 0.146 nan 8.280 nan 0.000 0.521 111 N N 5.409 123.970 118.700 -0.231 0.000 2.410 111 N HA 0.040 4.780 4.740 -0.000 0.000 0.231 111 N C -1.155 174.042 175.510 -0.522 0.000 1.172 111 N CA 0.174 53.098 53.050 -0.211 0.000 0.849 111 N CB -0.339 38.200 38.487 0.087 0.000 1.116 111 N HN 0.663 nan 8.380 nan 0.000 0.485 112 N N -0.311 118.024 118.700 -0.609 0.000 2.525 112 N HA 0.708 5.448 4.740 -0.000 0.000 0.270 112 N C -1.338 174.189 175.510 0.028 0.000 1.321 112 N CA -0.745 52.080 53.050 -0.376 0.000 0.797 112 N CB 1.776 40.032 38.487 -0.384 0.000 1.529 112 N HN -0.024 nan 8.380 nan 0.000 0.491 113 A N 0.353 123.214 122.820 0.068 0.000 2.475 113 A HA 0.880 5.200 4.320 -0.000 0.000 0.301 113 A C -1.661 176.006 177.584 0.139 0.000 1.059 113 A CA -0.612 51.426 52.037 0.002 0.000 0.710 113 A CB 0.568 19.564 19.000 -0.008 0.000 1.288 113 A HN 0.693 nan 8.150 nan 0.000 0.408 114 F N -1.370 118.482 119.950 -0.163 0.000 2.773 114 F HA 0.723 5.250 4.527 -0.000 0.000 0.314 114 F C -1.426 174.349 175.800 -0.043 0.000 1.160 114 F CA -1.403 56.566 58.000 -0.051 0.000 0.920 114 F CB 1.062 40.027 39.000 -0.059 0.000 1.323 114 F HN 0.775 nan 8.300 nan 0.000 0.457 115 W N 4.663 125.990 121.300 0.045 0.000 2.376 115 W HA 0.324 4.984 4.660 0.000 0.000 0.312 115 W C -0.614 175.933 176.519 0.048 0.000 1.060 115 W CA -0.709 56.599 57.345 -0.062 0.000 1.221 115 W CB 1.816 31.258 29.460 -0.030 0.000 1.281 115 W HN 0.831 nan 8.180 nan 0.000 0.456 116 N N 4.139 122.527 118.700 -0.521 0.000 2.313 116 N HA 0.121 4.861 4.740 -0.000 0.000 0.207 116 N C 1.075 176.242 175.510 -0.572 0.000 1.141 116 N CA 0.554 53.405 53.050 -0.332 0.000 0.830 116 N CB 0.200 38.604 38.487 -0.138 0.000 1.008 116 N HN 0.799 nan 8.380 nan 0.000 0.481 117 G N -1.183 106.951 108.800 -1.110 0.000 2.234 117 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.235 117 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.235 117 G C 0.750 175.279 174.900 -0.618 0.000 0.997 117 G CA 0.376 45.127 45.100 -0.581 0.000 0.623 117 G HN 0.449 nan 8.290 nan 0.000 0.514 118 S N -0.565 114.513 115.700 -1.037 0.000 2.648 118 S HA 0.364 4.834 4.470 -0.000 0.000 0.270 118 S C 0.327 174.436 174.600 -0.818 0.000 1.082 118 S CA 0.980 58.796 58.200 -0.639 0.000 1.116 118 S CB 0.840 63.846 63.200 -0.324 0.000 1.040 118 S HN 1.232 nan 8.310 nan 0.000 0.572 119 Q N -0.159 118.909 119.800 -1.220 0.000 2.738 119 Q HA 0.607 4.947 4.340 -0.000 0.000 0.301 119 Q C -1.657 174.053 176.000 -0.483 0.000 0.901 119 Q CA -0.940 54.495 55.803 -0.613 0.000 0.756 119 Q CB 0.852 29.405 28.738 -0.308 0.000 1.463 119 Q HN 0.075 nan 8.270 nan 0.000 0.432 120 M N 1.249 120.809 119.600 -0.066 0.000 2.367 120 M HA 0.630 5.110 4.480 -0.000 0.000 0.339 120 M C -1.039 174.967 176.300 -0.490 0.000 1.177 120 M CA -0.929 54.271 55.300 -0.166 0.000 1.068 120 M CB 1.951 34.583 32.600 0.052 0.000 1.602 120 M HN 0.480 nan 8.290 nan 0.000 0.457 121 V N 2.632 121.975 119.914 -0.951 0.000 2.638 121 V HA 0.476 4.596 4.120 -0.000 0.000 0.306 121 V C -1.564 173.922 176.094 -1.014 0.000 1.052 121 V CA -0.795 60.895 62.300 -1.017 0.000 0.885 121 V CB 1.840 32.649 31.823 -1.690 0.000 0.999 121 V HN 0.649 nan 8.190 nan 0.000 0.424 122 Y N 1.791 121.986 120.300 -0.176 0.000 2.361 122 Y HA 0.733 5.283 4.550 0.000 0.000 0.337 122 Y C 0.765 176.765 175.900 0.166 0.000 0.965 122 Y CA -0.458 57.640 58.100 -0.004 0.000 1.091 122 Y CB 2.230 40.688 38.460 -0.005 0.000 1.182 122 Y HN 0.774 nan 8.280 nan 0.000 0.450 123 G N 0.957 110.017 108.800 0.434 0.000 2.547 123 G HA2 0.167 4.127 3.960 -0.000 0.000 0.291 123 G HA3 0.167 4.127 3.960 -0.000 0.000 0.291 123 G C 0.037 175.142 174.900 0.341 0.000 1.211 123 G CA -0.481 44.937 45.100 0.530 0.000 0.950 123 G HN 0.657 nan 8.290 nan 0.000 0.504 124 D N -0.446 120.163 120.400 0.347 0.000 2.354 124 D HA 0.234 4.874 4.640 -0.000 0.000 0.209 124 D C 1.562 178.007 176.300 0.241 0.000 1.015 124 D CA 1.253 55.423 54.000 0.284 0.000 0.867 124 D CB 0.394 41.417 40.800 0.371 0.000 0.933 124 D HN 0.898 nan 8.370 nan 0.000 0.520 125 G N 2.116 111.060 108.800 0.239 0.000 2.781 125 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.683 125 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.683 125 G C 0.108 175.129 174.900 0.202 0.000 1.390 125 G CA 0.029 45.268 45.100 0.231 0.000 0.850 125 G HN 0.177 nan 8.290 nan 0.000 0.557 126 D N -0.777 119.731 120.400 0.180 0.000 2.349 126 D HA 0.398 5.038 4.640 -0.000 0.000 0.214 126 D C 1.881 178.239 176.300 0.096 0.000 1.063 126 D CA 1.163 55.237 54.000 0.124 0.000 0.847 126 D CB -0.080 40.780 40.800 0.100 0.000 0.933 126 D HN 2.202 nan 8.370 nan 0.000 0.513 127 G N -0.220 108.645 108.800 0.109 0.000 2.205 127 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.261 127 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.261 127 G C 1.133 176.051 174.900 0.029 0.000 0.980 127 G CA 0.542 45.687 45.100 0.075 0.000 0.632 127 G HN 0.360 nan 8.290 nan 0.000 0.533 128 Q N -1.038 118.769 119.800 0.011 0.000 2.606 128 Q HA 0.135 4.475 4.340 -0.000 0.000 0.215 128 Q C 2.552 178.472 176.000 -0.134 0.000 0.908 128 Q CA 1.578 57.352 55.803 -0.049 0.000 0.908 128 Q CB -0.327 28.391 28.738 -0.034 0.000 1.120 128 Q HN 0.443 nan 8.270 nan 0.000 0.628 129 T N 0.310 114.797 114.554 -0.112 0.000 2.937 129 T HA 0.123 4.473 4.350 -0.000 0.000 0.260 129 T C 0.074 174.505 174.700 -0.447 0.000 1.051 129 T CA 0.908 62.836 62.100 -0.287 0.000 1.141 129 T CB 0.108 68.926 68.868 -0.082 0.000 0.879 129 T HN -0.067 nan 8.240 nan 0.000 0.459 130 F N -0.085 119.864 119.950 -0.001 0.000 2.613 130 F HA 0.578 5.105 4.527 -0.000 0.000 0.310 130 F C -0.433 175.400 175.800 0.054 0.000 1.085 130 F CA -1.868 56.164 58.000 0.053 0.000 0.945 130 F CB 1.571 40.628 39.000 0.094 0.000 1.298 130 F HN -0.063 nan 8.300 nan 0.000 0.455 131 I N -0.958 119.794 120.570 0.304 0.000 3.100 131 I HA 0.687 4.857 4.170 -0.000 0.000 0.312 131 I C -2.710 173.531 176.117 0.208 0.000 1.063 131 I CA -3.094 58.325 61.300 0.198 0.000 1.031 131 I CB 1.467 39.548 38.000 0.135 0.000 1.243 131 I HN 0.224 nan 8.210 nan 0.000 0.483 132 P HA -0.019 nan 4.420 nan 0.000 0.255 132 P C 0.542 177.902 177.300 0.100 0.000 1.151 132 P CA 0.579 63.749 63.100 0.117 0.000 0.767 132 P CB 0.219 31.955 31.700 0.059 0.000 0.736 133 L N 3.103 124.392 121.223 0.110 0.000 2.261 133 L HA -0.220 4.120 4.340 -0.000 0.000 0.216 133 L C 2.172 179.070 176.870 0.048 0.000 1.114 133 L CA 1.972 56.873 54.840 0.102 0.000 0.777 133 L CB -0.763 41.362 42.059 0.111 0.000 0.910 133 L HN 0.402 nan 8.230 nan 0.000 0.440 134 S N -0.922 114.693 115.700 -0.142 0.000 2.555 134 S HA -0.031 4.439 4.470 -0.000 0.000 0.230 134 S C 1.902 176.467 174.600 -0.058 0.000 0.978 134 S CA 0.517 58.469 58.200 -0.414 0.000 0.934 134 S CB -0.499 62.276 63.200 -0.708 0.000 0.766 134 S HN 0.420 nan 8.310 nan 0.000 0.533 135 G N 0.964 109.776 108.800 0.021 0.000 2.744 135 G HA2 0.368 4.328 3.960 -0.000 0.000 0.211 135 G HA3 0.368 4.328 3.960 -0.000 0.000 0.211 135 G C 0.503 175.467 174.900 0.106 0.000 1.143 135 G CA 0.122 45.291 45.100 0.115 0.000 0.788 135 G HN 0.677 nan 8.290 nan 0.000 0.534 136 G N -0.091 108.723 108.800 0.022 0.000 2.384 136 G HA2 0.432 4.392 3.960 -0.000 0.000 0.316 136 G HA3 0.432 4.392 3.960 -0.000 0.000 0.316 136 G C 0.654 175.409 174.900 -0.241 0.000 1.160 136 G CA -0.682 44.373 45.100 -0.075 0.000 0.936 136 G HN 0.124 nan 8.290 nan 0.000 0.455 137 I N 1.880 122.128 120.570 -0.537 0.000 2.361 137 I HA -0.145 4.025 4.170 -0.000 0.000 0.251 137 I C 2.185 178.140 176.117 -0.269 0.000 1.133 137 I CA 1.680 62.562 61.300 -0.697 0.000 1.413 137 I CB 0.213 37.699 38.000 -0.857 0.000 1.073 137 I HN 0.595 nan 8.210 nan 0.000 0.424 138 D N 0.194 120.486 120.400 -0.181 0.000 2.219 138 D HA -0.153 4.487 4.640 -0.000 0.000 0.205 138 D C 2.037 178.353 176.300 0.026 0.000 0.970 138 D CA 1.065 55.020 54.000 -0.076 0.000 0.851 138 D CB -0.849 39.906 40.800 -0.076 0.000 0.943 138 D HN 0.288 nan 8.370 nan 0.000 0.488 139 V N 0.615 120.543 119.914 0.024 0.000 2.307 139 V HA -0.196 3.924 4.120 -0.000 0.000 0.245 139 V C 2.795 179.018 176.094 0.214 0.000 1.045 139 V CA 1.198 63.559 62.300 0.100 0.000 1.024 139 V CB -0.394 31.487 31.823 0.097 0.000 0.651 139 V HN 0.128 nan 8.190 nan 0.000 0.449 140 V N 0.496 120.518 119.914 0.181 0.000 2.295 140 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 140 V C 2.717 178.949 176.094 0.229 0.000 1.049 140 V CA 2.157 64.620 62.300 0.272 0.000 1.024 140 V CB -1.159 30.776 31.823 0.187 0.000 0.648 140 V HN 0.558 nan 8.190 nan 0.000 0.447 141 A N -0.765 122.138 122.820 0.139 0.000 1.969 141 A HA -0.278 4.042 4.320 -0.000 0.000 0.218 141 A C 2.074 179.745 177.584 0.146 0.000 1.169 141 A CA 2.107 54.220 52.037 0.126 0.000 0.635 141 A CB -0.844 18.175 19.000 0.031 0.000 0.810 141 A HN 0.790 nan 8.150 nan 0.000 0.445 142 H N -0.353 118.752 119.070 0.057 0.000 2.321 142 H HA -0.114 4.442 4.556 -0.000 0.000 0.300 142 H C 1.975 177.297 175.328 -0.010 0.000 1.087 142 H CA 1.861 57.920 56.048 0.019 0.000 1.319 142 H CB 0.126 29.919 29.762 0.051 0.000 1.379 142 H HN 0.365 nan 8.280 nan 0.000 0.501 143 E N 0.367 120.754 120.200 0.312 0.000 2.047 143 E HA -0.134 4.216 4.350 -0.000 0.000 0.191 143 E C 2.324 178.965 176.600 0.069 0.000 0.987 143 E CA 0.659 57.234 56.400 0.291 0.000 0.799 143 E CB -0.519 29.346 29.700 0.275 0.000 0.752 143 E HN 0.402 nan 8.360 nan 0.000 0.449 144 L N 1.202 122.454 121.223 0.048 0.000 2.201 144 L HA -0.081 4.259 4.340 -0.000 0.000 0.212 144 L C 2.030 178.758 176.870 -0.236 0.000 1.105 144 L CA 1.635 56.415 54.840 -0.101 0.000 0.775 144 L CB -0.746 41.359 42.059 0.077 0.000 0.913 144 L HN 0.036 nan 8.230 nan 0.000 0.440 145 T N -1.748 112.728 114.554 -0.131 0.000 2.915 145 T HA -0.139 4.210 4.350 -0.000 0.000 0.269 145 T C 1.700 176.234 174.700 -0.277 0.000 1.071 145 T CA 1.035 63.037 62.100 -0.165 0.000 1.132 145 T CB -0.350 68.498 68.868 -0.035 0.000 0.878 145 T HN 0.406 nan 8.240 nan 0.000 0.479 146 H N 1.050 119.941 119.070 -0.298 0.000 2.387 146 H HA 0.122 4.678 4.556 0.000 0.000 0.299 146 H C 2.532 177.502 175.328 -0.596 0.000 1.090 146 H CA 1.243 57.093 56.048 -0.330 0.000 1.332 146 H CB -0.449 29.178 29.762 -0.226 0.000 1.386 146 H HN 0.404 nan 8.280 nan 0.000 0.516 147 A N 0.404 122.651 122.820 -0.954 0.000 1.898 147 A HA -0.096 4.224 4.320 -0.000 0.000 0.216 147 A C 2.835 180.200 177.584 -0.365 0.000 1.181 147 A CA 1.447 52.762 52.037 -1.203 0.000 0.620 147 A CB -0.767 17.011 19.000 -2.037 0.000 0.819 147 A HN 0.214 nan 8.150 nan 0.000 0.442 148 V N -0.267 119.450 119.914 -0.328 0.000 2.343 148 V HA -0.230 3.890 4.120 -0.000 0.000 0.247 148 V C 2.742 178.782 176.094 -0.091 0.000 1.051 148 V CA 2.493 64.668 62.300 -0.208 0.000 1.036 148 V CB -1.261 30.319 31.823 -0.405 0.000 0.654 148 V HN 0.596 nan 8.190 nan 0.000 0.451 149 T N -0.468 114.029 114.554 -0.094 0.000 2.746 149 T HA -0.193 4.157 4.350 -0.000 0.000 0.267 149 T C 1.657 176.366 174.700 0.015 0.000 1.039 149 T CA 1.659 63.749 62.100 -0.017 0.000 1.142 149 T CB -0.404 68.489 68.868 0.041 0.000 0.866 149 T HN 0.457 nan 8.240 nan 0.000 0.444 150 D N 0.216 120.624 120.400 0.014 0.000 2.149 150 D HA -0.066 4.574 4.640 -0.000 0.000 0.198 150 D C 1.430 177.698 176.300 -0.054 0.000 0.990 150 D CA 1.129 55.132 54.000 0.004 0.000 0.839 150 D CB -0.257 40.567 40.800 0.040 0.000 0.948 150 D HN 0.482 nan 8.370 nan 0.000 0.460 151 Y N 0.041 120.336 120.300 -0.007 0.000 2.511 151 Y HA 0.022 4.572 4.550 -0.000 0.000 0.279 151 Y C 2.071 177.953 175.900 -0.030 0.000 1.157 151 Y CA 0.712 58.819 58.100 0.011 0.000 1.300 151 Y CB 0.201 38.689 38.460 0.048 0.000 1.052 151 Y HN 0.037 nan 8.280 nan 0.000 0.529 152 T N -4.478 110.109 114.554 0.055 0.000 3.066 152 T HA 0.333 4.683 4.350 -0.000 0.000 0.176 152 T C 2.165 176.848 174.700 -0.029 0.000 0.826 152 T CA 0.363 62.453 62.100 -0.018 0.000 1.280 152 T CB -0.792 68.023 68.868 -0.089 0.000 2.214 152 T HN -0.082 nan 8.240 nan 0.000 0.399 153 A N 1.144 123.944 122.820 -0.033 0.000 1.940 153 A HA 0.356 4.676 4.320 -0.000 0.000 0.219 153 A C 2.227 179.816 177.584 0.008 0.000 1.176 153 A CA 1.982 54.012 52.037 -0.011 0.000 0.631 153 A CB -1.779 17.227 19.000 0.008 0.000 0.814 153 A HN 2.062 nan 8.150 nan 0.000 0.446 154 G N -1.415 107.394 108.800 0.015 0.000 2.198 154 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.260 154 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.260 154 G C 0.045 174.977 174.900 0.052 0.000 1.025 154 G CA 0.214 45.326 45.100 0.020 0.000 0.769 154 G HN 0.570 nan 8.290 nan 0.000 0.507 155 L N 0.198 121.468 121.223 0.080 0.000 2.667 155 L HA 0.089 4.429 4.340 -0.000 0.000 0.278 155 L C 1.577 178.528 176.870 0.136 0.000 1.217 155 L CA 0.054 54.960 54.840 0.109 0.000 0.935 155 L CB 0.209 42.352 42.059 0.141 0.000 1.193 155 L HN 0.203 nan 8.230 nan 0.000 0.493 156 I N 3.567 124.205 120.570 0.113 0.000 2.710 156 I HA -0.170 4.000 4.170 -0.000 0.000 0.286 156 I C 0.297 176.523 176.117 0.182 0.000 1.181 156 I CA 0.165 61.540 61.300 0.125 0.000 1.430 156 I CB 0.115 38.163 38.000 0.081 0.000 1.367 156 I HN 0.455 nan 8.210 nan 0.000 0.577 157 Y N 6.616 126.940 120.300 0.040 0.000 2.851 157 Y HA 0.183 4.733 4.550 -0.000 0.000 0.369 157 Y C 0.298 176.223 175.900 0.042 0.000 1.226 157 Y CA 0.287 58.412 58.100 0.040 0.000 1.949 157 Y CB -0.344 38.130 38.460 0.023 0.000 2.059 157 Y HN 0.510 nan 8.280 nan 0.000 0.420 158 Q N 1.729 121.519 119.800 -0.018 0.000 2.426 158 Q HA 0.264 4.604 4.340 -0.000 0.000 0.278 158 Q C -0.359 175.620 176.000 -0.035 0.000 1.007 158 Q CA -0.718 55.062 55.803 -0.037 0.000 0.850 158 Q CB 1.115 29.865 28.738 0.020 0.000 1.427 158 Q HN 0.493 nan 8.270 nan 0.000 0.391 159 N N 1.199 119.874 118.700 -0.042 0.000 1.175 159 N HA -0.313 4.427 4.740 -0.000 0.000 0.114 159 N C 0.478 175.964 175.510 -0.040 0.000 0.804 159 N CA 1.716 54.739 53.050 -0.046 0.000 0.858 159 N CB -0.640 37.818 38.487 -0.049 0.000 1.032 159 N HN 0.825 nan 8.380 nan 0.000 0.617 160 E N 0.481 120.634 120.200 -0.079 0.000 2.110 160 E HA -0.065 4.285 4.350 -0.000 0.000 0.193 160 E C 1.833 178.531 176.600 0.163 0.000 0.988 160 E CA 1.560 57.910 56.400 -0.082 0.000 0.804 160 E CB -0.130 29.400 29.700 -0.283 0.000 0.745 160 E HN 0.428 nan 8.360 nan 0.000 0.458 161 S N 0.128 115.891 115.700 0.105 0.000 2.382 161 S HA -0.118 4.352 4.470 -0.000 0.000 0.228 161 S C 2.009 176.690 174.600 0.135 0.000 1.027 161 S CA 1.018 59.300 58.200 0.135 0.000 0.991 161 S CB -0.330 62.926 63.200 0.093 0.000 0.823 161 S HN 0.459 nan 8.310 nan 0.000 0.469 162 G N 1.152 109.986 108.800 0.057 0.000 2.403 162 G HA2 0.042 4.002 3.960 -0.000 0.000 0.216 162 G HA3 0.042 4.002 3.960 -0.000 0.000 0.216 162 G C 1.516 176.395 174.900 -0.035 0.000 1.154 162 G CA 0.738 45.802 45.100 -0.061 0.000 0.784 162 G HN 0.565 nan 8.290 nan 0.000 0.538 163 A N 0.730 123.603 122.820 0.089 0.000 1.930 163 A HA 0.102 4.421 4.320 -0.000 0.000 0.217 163 A C 2.356 180.079 177.584 0.232 0.000 1.175 163 A CA 1.054 53.207 52.037 0.193 0.000 0.627 163 A CB -0.291 18.960 19.000 0.419 0.000 0.815 163 A HN 0.374 nan 8.150 nan 0.000 0.443 164 I N -0.075 120.666 120.570 0.285 0.000 2.252 164 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 164 I C 2.505 178.738 176.117 0.194 0.000 1.102 164 I CA 1.270 62.699 61.300 0.215 0.000 1.385 164 I CB -0.437 37.700 38.000 0.228 0.000 1.064 164 I HN 0.406 nan 8.210 nan 0.000 0.414 165 N N 1.077 119.900 118.700 0.205 0.000 2.069 165 N HA -0.237 4.503 4.740 -0.000 0.000 0.191 165 N C 1.777 177.431 175.510 0.241 0.000 1.031 165 N CA 1.664 54.864 53.050 0.250 0.000 0.852 165 N CB -0.060 38.640 38.487 0.355 0.000 1.018 165 N HN 0.249 nan 8.380 nan 0.000 0.423 166 E N 0.660 120.999 120.200 0.233 0.000 2.051 166 E HA -0.076 4.274 4.350 -0.000 0.000 0.192 166 E C 1.885 178.564 176.600 0.132 0.000 0.991 166 E CA 1.029 57.555 56.400 0.210 0.000 0.799 166 E CB -0.518 29.244 29.700 0.104 0.000 0.748 166 E HN 0.463 nan 8.360 nan 0.000 0.449 167 A N 1.461 124.356 122.820 0.125 0.000 1.902 167 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 167 A C 2.190 179.813 177.584 0.065 0.000 1.181 167 A CA 1.116 53.208 52.037 0.092 0.000 0.623 167 A CB -0.479 18.567 19.000 0.077 0.000 0.818 167 A HN 0.158 nan 8.150 nan 0.000 0.443 168 I N 0.115 120.756 120.570 0.118 0.000 2.208 168 I HA -0.179 3.991 4.170 -0.000 0.000 0.245 168 I C 2.563 178.758 176.117 0.132 0.000 1.097 168 I CA 1.738 63.155 61.300 0.195 0.000 1.363 168 I CB -1.479 36.683 38.000 0.270 0.000 1.051 168 I HN 0.228 nan 8.210 nan 0.000 0.413 169 S N 0.430 116.059 115.700 -0.119 0.000 2.383 169 S HA -0.154 4.316 4.470 -0.000 0.000 0.227 169 S C 1.574 176.071 174.600 -0.173 0.000 1.026 169 S CA 1.157 59.102 58.200 -0.426 0.000 0.981 169 S CB -0.118 62.221 63.200 -1.434 0.000 0.818 169 S HN 0.422 nan 8.310 nan 0.000 0.472 170 D N 1.292 121.701 120.400 0.014 0.000 2.123 170 D HA 0.036 4.676 4.640 -0.000 0.000 0.200 170 D C 1.839 178.154 176.300 0.024 0.000 0.976 170 D CA 0.676 54.767 54.000 0.152 0.000 0.831 170 D CB -0.282 40.621 40.800 0.170 0.000 0.974 170 D HN 0.340 nan 8.370 nan 0.000 0.469 171 I N -0.006 120.525 120.570 -0.066 0.000 2.142 171 I HA -0.275 3.895 4.170 -0.000 0.000 0.240 171 I C 1.996 177.918 176.117 -0.325 0.000 1.078 171 I CA 1.007 62.160 61.300 -0.245 0.000 1.343 171 I CB -0.233 37.480 38.000 -0.478 0.000 1.046 171 I HN -0.093 nan 8.210 nan 0.000 0.405 172 F N 0.796 120.714 119.950 -0.053 0.000 2.325 172 F HA -0.012 4.515 4.527 -0.000 0.000 0.299 172 F C 2.445 178.140 175.800 -0.176 0.000 1.090 172 F CA 1.093 59.038 58.000 -0.091 0.000 1.392 172 F CB -1.102 37.923 39.000 0.041 0.000 1.053 172 F HN 0.002 nan 8.300 nan 0.000 0.521 173 G N -0.886 107.938 108.800 0.039 0.000 2.418 173 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.217 173 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.217 173 G C 1.773 176.616 174.900 -0.096 0.000 1.158 173 G CA 1.465 46.567 45.100 0.003 0.000 0.771 173 G HN 0.274 nan 8.290 nan 0.000 0.545 174 T N 1.219 115.701 114.554 -0.120 0.000 2.857 174 T HA 0.041 4.391 4.350 -0.000 0.000 0.266 174 T C 2.418 177.017 174.700 -0.170 0.000 1.048 174 T CA 0.581 62.569 62.100 -0.188 0.000 1.139 174 T CB -0.151 68.567 68.868 -0.251 0.000 0.874 174 T HN 0.128 nan 8.240 nan 0.000 0.455 175 L N 0.744 121.829 121.223 -0.229 0.000 2.131 175 L HA -0.058 4.282 4.340 -0.000 0.000 0.210 175 L C 2.561 179.244 176.870 -0.311 0.000 1.092 175 L CA 0.801 55.509 54.840 -0.220 0.000 0.759 175 L CB -0.583 41.344 42.059 -0.220 0.000 0.903 175 L HN 0.161 nan 8.230 nan 0.000 0.435 176 V N -0.176 119.450 119.914 -0.480 0.000 2.427 176 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 176 V C 2.435 178.447 176.094 -0.137 0.000 1.051 176 V CA 1.736 63.764 62.300 -0.453 0.000 1.048 176 V CB -0.341 31.248 31.823 -0.389 0.000 0.666 176 V HN 0.485 nan 8.190 nan 0.000 0.456 177 E N -0.294 119.803 120.200 -0.172 0.000 2.110 177 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 177 E C 2.042 178.510 176.600 -0.219 0.000 0.988 177 E CA 1.503 57.773 56.400 -0.217 0.000 0.804 177 E CB -0.138 29.378 29.700 -0.306 0.000 0.745 177 E HN 0.583 nan 8.360 nan 0.000 0.458 178 F N -0.578 119.266 119.950 -0.177 0.000 2.206 178 F HA -0.107 4.420 4.527 -0.000 0.000 0.298 178 F C 2.125 177.908 175.800 -0.029 0.000 1.090 178 F CA 1.132 59.056 58.000 -0.127 0.000 1.323 178 F CB -0.431 38.465 39.000 -0.173 0.000 1.028 178 F HN 0.165 nan 8.300 nan 0.000 0.492 179 Y N 0.581 120.914 120.300 0.055 0.000 2.181 179 Y HA -0.176 4.374 4.550 -0.000 0.000 0.288 179 Y C 2.228 178.153 175.900 0.041 0.000 1.146 179 Y CA 1.368 59.507 58.100 0.064 0.000 1.164 179 Y CB -0.579 37.928 38.460 0.079 0.000 0.982 179 Y HN -0.039 nan 8.280 nan 0.000 0.515 180 A N -0.207 122.609 122.820 -0.006 0.000 2.169 180 A HA -0.027 4.293 4.320 -0.000 0.000 0.212 180 A C 1.155 178.693 177.584 -0.076 0.000 1.153 180 A CA 0.791 52.787 52.037 -0.068 0.000 0.756 180 A CB -0.523 18.508 19.000 0.052 0.000 0.813 180 A HN 0.626 nan 8.150 nan 0.000 0.471 181 N N -0.792 117.860 118.700 -0.080 0.000 2.727 181 N HA -0.164 4.576 4.740 -0.000 0.000 0.249 181 N C -0.089 175.366 175.510 -0.091 0.000 1.048 181 N CA 1.169 54.169 53.050 -0.082 0.000 0.714 181 N CB -1.047 37.408 38.487 -0.054 0.000 0.959 181 N HN 0.757 nan 8.380 nan 0.000 0.544 182 K N 1.506 121.834 120.400 -0.120 0.000 2.290 182 K HA 0.109 4.429 4.320 -0.000 0.000 0.250 182 K C -0.113 176.394 176.600 -0.155 0.000 1.092 182 K CA -0.318 55.910 56.287 -0.099 0.000 1.006 182 K CB -0.052 32.405 32.500 -0.072 0.000 1.549 182 K HN 0.124 nan 8.250 nan 0.000 0.436 183 N N 3.252 121.871 118.700 -0.134 0.000 2.689 183 N HA -0.138 4.602 4.740 -0.000 0.000 0.263 183 N C -2.468 172.889 175.510 -0.254 0.000 0.987 183 N CA 0.611 53.574 53.050 -0.145 0.000 0.782 183 N CB -0.687 37.743 38.487 -0.094 0.000 0.903 183 N HN 0.573 nan 8.380 nan 0.000 0.547 184 P HA 0.150 nan 4.420 nan 0.000 0.271 184 P C -0.157 176.718 177.300 -0.709 0.000 1.218 184 P CA 0.396 62.985 63.100 -0.850 0.000 0.780 184 P CB 0.848 31.638 31.700 -1.515 0.000 0.901 185 D N 0.223 120.216 120.400 -0.679 0.000 2.768 185 D HA 0.270 4.910 4.640 -0.000 0.000 0.327 185 D C -1.204 174.991 176.300 -0.175 0.000 1.302 185 D CA -0.613 53.263 54.000 -0.207 0.000 0.897 185 D CB -0.137 40.629 40.800 -0.056 0.000 1.420 185 D HN 0.231 nan 8.370 nan 0.000 0.494 186 W N 0.161 121.533 121.300 0.120 0.000 2.937 186 W HA 0.362 5.022 4.660 -0.000 0.000 0.435 186 W C -0.179 176.354 176.519 0.024 0.000 0.912 186 W CA -0.391 57.025 57.345 0.119 0.000 2.209 186 W CB 0.528 30.069 29.460 0.135 0.000 1.144 186 W HN 0.061 nan 8.180 nan 0.000 0.762 187 E N 0.667 120.944 120.200 0.130 0.000 2.222 187 E HA 0.414 4.764 4.350 -0.000 0.000 0.267 187 E C -0.275 176.343 176.600 0.030 0.000 0.963 187 E CA -0.806 55.648 56.400 0.091 0.000 0.837 187 E CB 2.369 32.118 29.700 0.081 0.000 1.183 187 E HN -0.190 nan 8.360 nan 0.000 0.403 188 I N 0.647 121.223 120.570 0.011 0.000 2.389 188 I HA 0.256 4.426 4.170 -0.000 0.000 0.288 188 I C 1.105 177.186 176.117 -0.060 0.000 0.999 188 I CA -0.179 61.110 61.300 -0.019 0.000 1.129 188 I CB 0.574 38.573 38.000 -0.001 0.000 1.288 188 I HN 0.792 nan 8.210 nan 0.000 0.444 189 G N 5.411 114.195 108.800 -0.026 0.000 2.148 189 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.254 189 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.254 189 G C 1.010 175.945 174.900 0.057 0.000 0.981 189 G CA 0.549 45.664 45.100 0.026 0.000 0.670 189 G HN 0.755 nan 8.290 nan 0.000 0.528 190 E N 0.788 121.001 120.200 0.021 0.000 2.209 190 E HA -0.160 4.190 4.350 -0.000 0.000 0.196 190 E C 1.285 177.924 176.600 0.066 0.000 0.993 190 E CA 1.652 58.084 56.400 0.053 0.000 0.819 190 E CB -0.377 29.340 29.700 0.029 0.000 0.745 190 E HN 0.450 nan 8.360 nan 0.000 0.477 191 D N 0.901 121.329 120.400 0.046 0.000 2.269 191 D HA -0.061 4.579 4.640 -0.000 0.000 0.208 191 D C 1.846 178.198 176.300 0.087 0.000 0.963 191 D CA 1.555 55.582 54.000 0.045 0.000 0.864 191 D CB 0.449 41.256 40.800 0.012 0.000 0.936 191 D HN 0.358 nan 8.370 nan 0.000 0.505 192 V N -2.800 117.205 119.914 0.152 0.000 3.477 192 V HA 0.245 4.365 4.120 -0.000 0.000 0.297 192 V C 0.052 176.315 176.094 0.282 0.000 1.433 192 V CA -0.710 61.726 62.300 0.225 0.000 1.052 192 V CB -0.734 31.259 31.823 0.283 0.000 0.895 192 V HN -0.125 nan 8.190 nan 0.000 0.438 193 Y N 3.331 123.622 120.300 -0.015 0.000 2.308 193 Y HA 0.482 5.032 4.550 -0.000 0.000 0.329 193 Y C 1.206 176.959 175.900 -0.244 0.000 1.111 193 Y CA 0.066 57.977 58.100 -0.316 0.000 1.179 193 Y CB 0.946 39.214 38.460 -0.319 0.000 1.201 193 Y HN 0.580 nan 8.280 nan 0.000 0.483 194 T N 5.310 119.375 114.554 -0.816 0.000 2.835 194 T HA -0.131 4.219 4.350 -0.000 0.000 0.469 194 T C -1.836 172.704 174.700 -0.267 0.000 0.780 194 T CA 0.159 61.902 62.100 -0.596 0.000 2.422 194 T CB -1.059 67.359 68.868 -0.750 0.000 1.640 194 T HN 0.693 nan 8.240 nan 0.000 0.525 195 P HA -0.049 nan 4.420 nan 0.000 0.221 195 P C 1.647 178.906 177.300 -0.068 0.000 1.145 195 P CA 1.496 64.553 63.100 -0.072 0.000 0.795 195 P CB -0.463 31.219 31.700 -0.030 0.000 0.775 196 G N -0.815 107.928 108.800 -0.095 0.000 2.985 196 G HA2 0.183 4.143 3.960 -0.000 0.000 0.209 196 G HA3 0.183 4.143 3.960 -0.000 0.000 0.209 196 G C 0.633 175.490 174.900 -0.072 0.000 1.165 196 G CA -0.035 45.022 45.100 -0.072 0.000 0.776 196 G HN 0.254 nan 8.290 nan 0.000 0.541 197 I N 1.492 122.007 120.570 -0.093 0.000 2.478 197 I HA 0.277 4.447 4.170 -0.000 0.000 0.287 197 I C -0.284 175.808 176.117 -0.042 0.000 1.042 197 I CA -0.802 60.457 61.300 -0.069 0.000 1.067 197 I CB 2.364 40.307 38.000 -0.095 0.000 1.233 197 I HN 0.026 nan 8.210 nan 0.000 0.431 198 S N 3.279 118.971 115.700 -0.014 0.000 2.617 198 S HA 0.746 5.216 4.470 -0.000 0.000 0.283 198 S C 0.898 175.513 174.600 0.026 0.000 1.189 198 S CA 0.193 58.395 58.200 0.005 0.000 1.036 198 S CB 1.701 64.903 63.200 0.004 0.000 1.014 198 S HN 1.210 nan 8.310 nan 0.000 0.522 199 G N 1.157 109.981 108.800 0.040 0.000 2.176 199 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.253 199 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.253 199 G C -0.232 174.733 174.900 0.108 0.000 0.979 199 G CA 0.361 45.497 45.100 0.060 0.000 0.641 199 G HN 1.142 nan 8.290 nan 0.000 0.530 200 D N 0.106 120.585 120.400 0.131 0.000 2.569 200 D HA 0.815 5.455 4.640 -0.000 0.000 0.266 200 D C 0.428 176.845 176.300 0.194 0.000 1.164 200 D CA 0.122 54.260 54.000 0.230 0.000 1.071 200 D CB 1.362 42.304 40.800 0.236 0.000 1.183 200 D HN 1.045 nan 8.370 nan 0.000 0.613 201 S N -1.703 114.042 115.700 0.075 0.000 2.661 201 S HA 0.280 4.750 4.470 -0.000 0.000 0.268 201 S C 0.197 174.275 174.600 -0.869 0.000 1.162 201 S CA -0.746 57.338 58.200 -0.192 0.000 0.817 201 S CB 0.857 64.013 63.200 -0.074 0.000 1.141 201 S HN 0.342 nan 8.310 nan 0.000 0.477 202 L N 0.590 121.265 121.223 -0.914 0.000 2.127 202 L HA 0.481 4.821 4.340 -0.000 0.000 0.203 202 L C 0.772 177.259 176.870 -0.638 0.000 1.080 202 L CA 1.437 55.682 54.840 -0.991 0.000 0.768 202 L CB -0.415 41.264 42.059 -0.632 0.000 0.924 202 L HN 0.718 nan 8.230 nan 0.000 0.444 203 R N -1.769 118.524 120.500 -0.345 0.000 2.774 203 R HA 0.499 4.839 4.340 -0.000 0.000 0.272 203 R C -1.238 175.133 176.300 0.120 0.000 1.000 203 R CA -0.517 55.556 56.100 -0.045 0.000 0.906 203 R CB 1.925 32.236 30.300 0.019 0.000 1.227 203 R HN -0.024 nan 8.270 nan 0.000 0.468 204 S N 1.265 117.108 115.700 0.239 0.000 2.532 204 S HA 0.342 4.812 4.470 -0.000 0.000 0.299 204 S C 0.506 175.148 174.600 0.071 0.000 1.105 204 S CA -0.617 57.685 58.200 0.169 0.000 1.018 204 S CB 1.345 64.633 63.200 0.147 0.000 1.021 204 S HN 0.668 nan 8.310 nan 0.000 0.483 205 M N 2.891 122.528 119.600 0.062 0.000 2.394 205 M HA 0.017 4.497 4.480 -0.000 0.000 0.266 205 M C 2.245 178.393 176.300 -0.253 0.000 1.098 205 M CA 0.883 56.200 55.300 0.029 0.000 1.149 205 M CB -0.277 32.469 32.600 0.243 0.000 1.369 205 M HN 0.808 nan 8.290 nan 0.000 0.450 206 S N -0.520 114.891 115.700 -0.481 0.000 2.387 206 S HA -0.094 4.376 4.470 -0.000 0.000 0.226 206 S C 0.649 174.866 174.600 -0.638 0.000 1.026 206 S CA 1.127 58.616 58.200 -1.185 0.000 0.972 206 S CB -0.077 62.525 63.200 -0.997 0.000 0.814 206 S HN 0.416 nan 8.310 nan 0.000 0.477 207 D N 0.852 121.058 120.400 -0.324 0.000 2.668 207 D HA 0.414 5.054 4.640 -0.000 0.000 0.247 207 D C -2.534 173.699 176.300 -0.112 0.000 1.268 207 D CA -1.991 51.887 54.000 -0.203 0.000 0.842 207 D CB 1.354 42.040 40.800 -0.190 0.000 1.399 207 D HN -0.083 nan 8.370 nan 0.000 0.530 208 P HA -0.120 nan 4.420 nan 0.000 0.216 208 P C 1.256 178.578 177.300 0.037 0.000 1.150 208 P CA 1.370 64.492 63.100 0.037 0.000 0.843 208 P CB 0.286 32.026 31.700 0.066 0.000 0.787 209 A N -0.220 122.611 122.820 0.018 0.000 2.076 209 A HA -0.230 4.090 4.320 -0.000 0.000 0.220 209 A C 2.219 179.762 177.584 -0.068 0.000 1.160 209 A CA 1.624 53.670 52.037 0.016 0.000 0.653 209 A CB -1.204 17.821 19.000 0.041 0.000 0.801 209 A HN 0.159 nan 8.150 nan 0.000 0.455 210 K N -1.577 118.710 120.400 -0.189 0.000 2.152 210 K HA -0.173 4.147 4.320 -0.000 0.000 0.206 210 K C 0.314 176.610 176.600 -0.507 0.000 1.048 210 K CA 1.577 57.620 56.287 -0.406 0.000 0.933 210 K CB -0.215 31.908 32.500 -0.629 0.000 0.721 210 K HN 0.565 nan 8.250 nan 0.000 0.447 211 Y N -0.751 119.554 120.300 0.008 0.000 2.681 211 Y HA 0.301 4.851 4.550 -0.000 0.000 0.267 211 Y C 0.979 176.887 175.900 0.014 0.000 1.166 211 Y CA -0.178 57.928 58.100 0.009 0.000 1.209 211 Y CB 1.028 39.485 38.460 -0.005 0.000 1.161 211 Y HN 0.246 nan 8.280 nan 0.000 0.534 212 G N -0.272 108.586 108.800 0.096 0.000 2.159 212 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.256 212 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.256 212 G C -0.229 174.723 174.900 0.085 0.000 0.977 212 G CA 0.050 45.198 45.100 0.080 0.000 0.652 212 G HN 0.273 nan 8.290 nan 0.000 0.531 213 D N 1.627 122.090 120.400 0.106 0.000 2.264 213 D HA 0.451 5.091 4.640 -0.000 0.000 0.249 213 D C -1.871 174.504 176.300 0.125 0.000 1.070 213 D CA -1.163 52.904 54.000 0.111 0.000 0.912 213 D CB 1.508 42.384 40.800 0.126 0.000 1.193 213 D HN 0.176 nan 8.370 nan 0.000 0.427 214 P HA 0.063 nan 4.420 nan 0.000 0.268 214 P C -0.226 177.202 177.300 0.212 0.000 1.205 214 P CA -0.152 63.055 63.100 0.179 0.000 0.771 214 P CB 0.796 32.604 31.700 0.180 0.000 0.858 215 D N -0.319 120.253 120.400 0.287 0.000 2.535 215 D HA 0.104 4.744 4.640 -0.000 0.000 0.229 215 D C 0.040 176.662 176.300 0.536 0.000 1.238 215 D CA 0.026 54.246 54.000 0.366 0.000 0.824 215 D CB -0.273 40.764 40.800 0.396 0.000 1.045 215 D HN 0.415 nan 8.370 nan 0.000 0.500 216 H N -0.687 118.544 119.070 0.269 0.000 3.085 216 H HA 0.062 4.618 4.556 -0.000 0.000 0.356 216 H C -0.777 174.661 175.328 0.183 0.000 1.178 216 H CA -0.570 55.574 56.048 0.159 0.000 1.214 216 H CB 1.241 30.895 29.762 -0.181 0.000 1.881 216 H HN -0.173 nan 8.280 nan 0.000 0.538 217 Y N 3.178 123.384 120.300 -0.157 0.000 2.315 217 Y HA -0.257 4.293 4.550 -0.000 0.000 0.288 217 Y C 2.435 178.412 175.900 0.128 0.000 1.154 217 Y CA 2.451 60.577 58.100 0.042 0.000 1.229 217 Y CB 0.086 38.542 38.460 -0.007 0.000 0.980 217 Y HN 0.579 nan 8.280 nan 0.000 0.540 218 S N -0.909 114.986 115.700 0.324 0.000 2.474 218 S HA -0.117 4.353 4.470 -0.000 0.000 0.235 218 S C 1.410 176.032 174.600 0.037 0.000 0.997 218 S CA 0.993 59.280 58.200 0.145 0.000 0.949 218 S CB -0.321 62.965 63.200 0.143 0.000 0.766 218 S HN 0.505 nan 8.310 nan 0.000 0.517 219 K N 1.505 121.953 120.400 0.081 0.000 2.397 219 K HA 0.164 4.484 4.320 -0.000 0.000 0.202 219 K C 0.257 176.891 176.600 0.056 0.000 1.022 219 K CA -0.383 55.944 56.287 0.066 0.000 1.141 219 K CB 0.331 32.900 32.500 0.114 0.000 0.857 219 K HN 0.561 nan 8.250 nan 0.000 0.514 220 R N 0.506 120.988 120.500 -0.029 0.000 2.679 220 R HA -0.005 4.335 4.340 -0.000 0.000 0.268 220 R C -0.561 175.748 176.300 0.015 0.000 1.044 220 R CA -0.363 55.717 56.100 -0.033 0.000 1.105 220 R CB 0.101 30.243 30.300 -0.264 0.000 0.989 220 R HN -0.059 nan 8.270 nan 0.000 0.447 221 Y N 2.439 122.712 120.300 -0.045 0.000 2.359 221 Y HA 0.085 4.635 4.550 -0.000 0.000 0.334 221 Y C 0.648 176.510 175.900 -0.063 0.000 1.058 221 Y CA 0.176 58.257 58.100 -0.033 0.000 1.244 221 Y CB 1.266 39.728 38.460 0.004 0.000 1.187 221 Y HN 0.848 nan 8.280 nan 0.000 0.510 222 T N 1.604 115.797 114.554 -0.601 0.000 3.085 222 T HA 0.392 4.742 4.350 -0.000 0.000 0.264 222 T C 0.822 175.118 174.700 -0.674 0.000 1.019 222 T CA 0.078 61.870 62.100 -0.513 0.000 0.910 222 T CB -0.371 68.320 68.868 -0.295 0.000 1.059 222 T HN 0.737 nan 8.240 nan 0.000 0.542 223 G N 1.502 109.461 108.800 -1.401 0.000 2.516 223 G HA2 0.390 4.350 3.960 -0.000 0.000 0.276 223 G HA3 0.390 4.350 3.960 -0.000 0.000 0.276 223 G C 0.980 175.676 174.900 -0.341 0.000 1.390 223 G CA 0.266 44.876 45.100 -0.817 0.000 1.050 223 G HN 0.371 nan 8.290 nan 0.000 0.519 224 T N -2.893 111.645 114.554 -0.026 0.000 3.001 224 T HA 0.210 4.560 4.350 -0.000 0.000 0.251 224 T C 0.918 175.712 174.700 0.158 0.000 1.040 224 T CA 0.048 62.181 62.100 0.054 0.000 0.985 224 T CB 0.006 68.891 68.868 0.029 0.000 1.011 224 T HN 0.470 nan 8.240 nan 0.000 0.509 225 Q N 1.618 121.586 119.800 0.280 0.000 2.421 225 Q HA 0.210 4.550 4.340 -0.000 0.000 0.255 225 Q C -0.100 176.016 176.000 0.193 0.000 1.013 225 Q CA 0.172 56.098 55.803 0.205 0.000 0.895 225 Q CB 0.227 29.060 28.738 0.158 0.000 1.271 225 Q HN 0.347 nan 8.270 nan 0.000 0.460 226 D N 1.448 121.921 120.400 0.121 0.000 2.708 226 D HA -0.223 4.417 4.640 -0.000 0.000 0.236 226 D C -0.848 175.520 176.300 0.113 0.000 1.146 226 D CA 0.823 54.901 54.000 0.131 0.000 0.662 226 D CB -1.319 39.552 40.800 0.119 0.000 1.059 226 D HN 0.774 nan 8.370 nan 0.000 0.428 227 N N -0.997 117.760 118.700 0.096 0.000 2.721 227 N HA -0.182 4.558 4.740 -0.000 0.000 0.249 227 N C 0.945 176.473 175.510 0.031 0.000 1.072 227 N CA 1.916 54.996 53.050 0.050 0.000 0.710 227 N CB -1.474 37.017 38.487 0.007 0.000 0.993 227 N HN 1.224 nan 8.380 nan 0.000 0.547 228 G N -1.609 107.248 108.800 0.096 0.000 2.142 228 G HA2 0.046 4.006 3.960 -0.000 0.000 0.225 228 G HA3 0.046 4.006 3.960 -0.000 0.000 0.225 228 G C 0.763 175.774 174.900 0.185 0.000 1.015 228 G CA 0.693 45.846 45.100 0.088 0.000 0.716 228 G HN 1.541 nan 8.290 nan 0.000 0.508 229 G N -1.914 107.049 108.800 0.272 0.000 2.225 229 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.264 229 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.264 229 G C 1.686 176.650 174.900 0.106 0.000 1.060 229 G CA 1.450 46.697 45.100 0.245 0.000 0.833 229 G HN 2.159 nan 8.290 nan 0.000 0.498 230 V N -3.537 116.364 119.914 -0.021 0.000 2.490 230 V HA -0.115 4.005 4.120 -0.000 0.000 0.250 230 V C 1.996 177.988 176.094 -0.168 0.000 1.061 230 V CA 2.544 64.736 62.300 -0.180 0.000 1.064 230 V CB -0.660 30.825 31.823 -0.564 0.000 0.670 230 V HN 0.531 nan 8.190 nan 0.000 0.461 231 H N -0.795 118.306 119.070 0.052 0.000 2.539 231 H HA 0.425 4.981 4.556 -0.000 0.000 0.269 231 H C 1.810 177.184 175.328 0.076 0.000 0.980 231 H CA 0.948 57.050 56.048 0.089 0.000 1.152 231 H CB 0.207 30.017 29.762 0.080 0.000 1.407 231 H HN 0.427 nan 8.280 nan 0.000 0.564 232 I N -0.242 120.418 120.570 0.149 0.000 2.681 232 I HA -0.102 4.068 4.170 -0.000 0.000 0.247 232 I C 1.396 177.609 176.117 0.160 0.000 1.091 232 I CA 0.283 61.651 61.300 0.113 0.000 1.442 232 I CB 0.068 38.079 38.000 0.019 0.000 1.219 232 I HN 0.138 nan 8.210 nan 0.000 0.451 233 N N 1.155 119.974 118.700 0.197 0.000 2.520 233 N HA -0.101 4.639 4.740 -0.000 0.000 0.185 233 N C 1.872 177.581 175.510 0.331 0.000 1.068 233 N CA 1.305 54.526 53.050 0.286 0.000 0.911 233 N CB -0.238 38.430 38.487 0.301 0.000 0.961 233 N HN 0.370 nan 8.380 nan 0.000 0.446 234 S N -0.541 115.296 115.700 0.228 0.000 2.442 234 S HA -0.055 4.415 4.470 -0.000 0.000 0.236 234 S C 2.115 176.795 174.600 0.132 0.000 1.007 234 S CA 0.978 59.282 58.200 0.174 0.000 0.965 234 S CB -0.786 62.501 63.200 0.146 0.000 0.773 234 S HN 0.317 nan 8.310 nan 0.000 0.504 235 G N 2.052 110.941 108.800 0.149 0.000 2.450 235 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.220 235 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.220 235 G C 1.326 176.288 174.900 0.104 0.000 1.130 235 G CA 0.941 46.113 45.100 0.120 0.000 0.760 235 G HN 0.594 nan 8.290 nan 0.000 0.557 236 I N 0.664 121.322 120.570 0.148 0.000 2.252 236 I HA -0.124 4.046 4.170 -0.000 0.000 0.245 236 I C 2.409 178.516 176.117 -0.017 0.000 1.102 236 I CA 0.602 61.983 61.300 0.135 0.000 1.385 236 I CB -0.108 38.074 38.000 0.305 0.000 1.064 236 I HN 0.074 nan 8.210 nan 0.000 0.414 237 I N 0.613 121.123 120.570 -0.100 0.000 2.406 237 I HA -0.173 3.997 4.170 -0.000 0.000 0.249 237 I C 2.133 178.193 176.117 -0.095 0.000 1.122 237 I CA 1.258 62.467 61.300 -0.151 0.000 1.431 237 I CB -1.572 36.327 38.000 -0.167 0.000 1.087 237 I HN 0.275 nan 8.210 nan 0.000 0.424 238 N N 1.461 120.140 118.700 -0.036 0.000 2.104 238 N HA -0.220 4.520 4.740 -0.000 0.000 0.190 238 N C 1.832 177.318 175.510 -0.039 0.000 1.024 238 N CA 1.197 54.236 53.050 -0.018 0.000 0.853 238 N CB -0.277 38.235 38.487 0.042 0.000 1.008 238 N HN 0.252 nan 8.380 nan 0.000 0.424 239 K N 1.189 121.557 120.400 -0.055 0.000 2.057 239 K HA 0.072 4.392 4.320 -0.000 0.000 0.207 239 K C 1.778 178.300 176.600 -0.131 0.000 1.049 239 K CA 1.280 57.510 56.287 -0.096 0.000 0.931 239 K CB -0.558 31.877 32.500 -0.108 0.000 0.714 239 K HN 0.107 nan 8.250 nan 0.000 0.440 240 A N 0.540 123.244 122.820 -0.192 0.000 1.902 240 A HA -0.067 4.253 4.320 -0.000 0.000 0.217 240 A C 2.383 179.792 177.584 -0.293 0.000 1.181 240 A CA 2.078 53.916 52.037 -0.333 0.000 0.623 240 A CB -1.105 17.509 19.000 -0.644 0.000 0.818 240 A HN 0.431 nan 8.150 nan 0.000 0.443 241 A N -1.492 121.179 122.820 -0.249 0.000 1.902 241 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 241 A C 2.148 179.583 177.584 -0.248 0.000 1.181 241 A CA 1.674 53.539 52.037 -0.287 0.000 0.623 241 A CB -0.841 17.909 19.000 -0.418 0.000 0.818 241 A HN 0.770 nan 8.150 nan 0.000 0.443 242 Y N 0.554 120.635 120.300 -0.367 0.000 2.181 242 Y HA -0.171 4.379 4.550 -0.000 0.000 0.288 242 Y C 1.904 177.469 175.900 -0.558 0.000 1.146 242 Y CA 1.869 59.573 58.100 -0.661 0.000 1.164 242 Y CB -0.317 37.796 38.460 -0.579 0.000 0.982 242 Y HN 0.215 nan 8.280 nan 0.000 0.515 243 L N -0.427 120.545 121.223 -0.418 0.000 2.056 243 L HA -0.224 4.116 4.340 -0.000 0.000 0.207 243 L C 2.460 179.116 176.870 -0.357 0.000 1.078 243 L CA 1.409 56.009 54.840 -0.400 0.000 0.749 243 L CB -0.557 41.378 42.059 -0.206 0.000 0.901 243 L HN 0.265 nan 8.230 nan 0.000 0.433 244 I N -0.982 119.425 120.570 -0.272 0.000 2.208 244 I HA -0.337 3.833 4.170 -0.000 0.000 0.245 244 I C 2.816 178.807 176.117 -0.209 0.000 1.097 244 I CA 1.560 62.757 61.300 -0.172 0.000 1.363 244 I CB -0.268 37.696 38.000 -0.059 0.000 1.051 244 I HN 0.239 nan 8.210 nan 0.000 0.413 245 S N -0.121 115.397 115.700 -0.303 0.000 2.348 245 S HA -0.128 4.342 4.470 -0.000 0.000 0.219 245 S C 1.956 176.330 174.600 -0.377 0.000 1.033 245 S CA 1.004 59.038 58.200 -0.277 0.000 0.974 245 S CB 0.050 63.136 63.200 -0.188 0.000 0.868 245 S HN 0.348 nan 8.310 nan 0.000 0.459 246 Q N 0.360 119.752 119.800 -0.680 0.000 2.376 246 Q HA 0.317 4.657 4.340 -0.000 0.000 0.206 246 Q C 1.313 177.025 176.000 -0.480 0.000 0.921 246 Q CA 0.674 56.084 55.803 -0.655 0.000 0.911 246 Q CB -0.235 27.830 28.738 -1.120 0.000 1.032 246 Q HN 0.637 nan 8.270 nan 0.000 0.510 247 G N -0.107 108.416 108.800 -0.461 0.000 2.796 247 G HA2 0.167 4.127 3.960 -0.000 0.000 0.571 247 G HA3 0.167 4.127 3.960 -0.000 0.000 0.571 247 G C 0.053 174.810 174.900 -0.239 0.000 1.370 247 G CA -0.061 44.872 45.100 -0.278 0.000 0.856 247 G HN 0.789 nan 8.290 nan 0.000 0.538 248 G N -2.596 106.128 108.800 -0.127 0.000 2.351 248 G HA2 0.595 4.555 3.960 -0.000 0.000 0.353 248 G HA3 0.595 4.555 3.960 -0.000 0.000 0.353 248 G C -0.662 174.230 174.900 -0.014 0.000 1.358 248 G CA 0.491 45.553 45.100 -0.065 0.000 0.995 248 G HN 1.819 nan 8.290 nan 0.000 0.611 249 T N 0.573 115.137 114.554 0.018 0.000 2.770 249 T HA 0.600 4.950 4.350 -0.000 0.000 0.283 249 T C -0.862 173.902 174.700 0.106 0.000 0.988 249 T CA -0.188 61.941 62.100 0.050 0.000 0.957 249 T CB 1.190 70.072 68.868 0.023 0.000 0.930 249 T HN 0.777 nan 8.240 nan 0.000 0.443 250 H N 2.046 121.124 119.070 0.014 0.000 2.658 250 H HA 0.348 4.904 4.556 -0.000 0.000 0.337 250 H C -0.717 174.688 175.328 0.130 0.000 1.009 250 H CA -1.084 54.973 56.048 0.015 0.000 1.231 250 H CB 0.167 29.978 29.762 0.081 0.000 1.508 250 H HN 0.669 nan 8.280 nan 0.000 0.517 251 Y N 2.981 123.148 120.300 -0.221 0.000 3.491 251 Y HA -0.253 4.297 4.550 -0.000 0.000 0.215 251 Y C 1.636 177.496 175.900 -0.066 0.000 1.219 251 Y CA 1.746 59.730 58.100 -0.193 0.000 1.485 251 Y CB -1.470 36.832 38.460 -0.264 0.000 1.450 251 Y HN 1.092 nan 8.280 nan 0.000 0.603 252 G N -2.158 106.676 108.800 0.056 0.000 2.179 252 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.260 252 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.260 252 G C -0.085 174.854 174.900 0.066 0.000 0.977 252 G CA -0.002 45.130 45.100 0.054 0.000 0.641 252 G HN 0.676 nan 8.290 nan 0.000 0.533 253 V N 1.695 121.667 119.914 0.096 0.000 2.370 253 V HA 0.625 4.745 4.120 -0.000 0.000 0.279 253 V C 0.497 176.636 176.094 0.075 0.000 1.029 253 V CA -0.231 62.122 62.300 0.089 0.000 0.870 253 V CB 1.687 33.581 31.823 0.118 0.000 0.984 253 V HN 0.318 nan 8.190 nan 0.000 0.451 254 S N 3.956 119.683 115.700 0.045 0.000 2.499 254 S HA 0.649 5.119 4.470 -0.000 0.000 0.279 254 S C -0.286 174.321 174.600 0.011 0.000 1.219 254 S CA -0.510 57.704 58.200 0.023 0.000 1.062 254 S CB 1.546 64.752 63.200 0.010 0.000 0.978 254 S HN 0.485 nan 8.310 nan 0.000 0.489 255 V N 3.545 123.452 119.914 -0.011 0.000 2.588 255 V HA 0.366 4.486 4.120 -0.000 0.000 0.304 255 V C -0.341 175.714 176.094 -0.064 0.000 1.042 255 V CA -0.829 61.450 62.300 -0.035 0.000 0.877 255 V CB 1.907 33.697 31.823 -0.055 0.000 0.996 255 V HN 0.664 nan 8.190 nan 0.000 0.425 256 V N 3.951 123.830 119.914 -0.060 0.000 2.408 256 V HA 0.482 4.602 4.120 -0.000 0.000 0.267 256 V C 1.103 177.137 176.094 -0.100 0.000 1.047 256 V CA -0.121 62.135 62.300 -0.073 0.000 0.937 256 V CB 1.192 32.983 31.823 -0.055 0.000 0.999 256 V HN 1.003 nan 8.190 nan 0.000 0.472 257 G N 4.120 112.841 108.800 -0.132 0.000 2.491 257 G HA2 0.393 4.353 3.960 -0.000 0.000 0.242 257 G HA3 0.393 4.353 3.960 -0.000 0.000 0.242 257 G C 0.595 175.417 174.900 -0.130 0.000 1.266 257 G CA -0.305 44.696 45.100 -0.165 0.000 0.844 257 G HN 0.986 nan 8.290 nan 0.000 0.571 258 I N -0.372 120.121 120.570 -0.128 0.000 4.154 258 I HA 0.545 4.715 4.170 -0.000 0.000 0.334 258 I C 0.793 176.848 176.117 -0.103 0.000 1.371 258 I CA 0.015 61.244 61.300 -0.118 0.000 1.110 258 I CB -0.147 37.774 38.000 -0.133 0.000 1.085 258 I HN 0.925 nan 8.210 nan 0.000 0.398 259 G N 1.958 110.696 108.800 -0.103 0.000 2.662 259 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.686 259 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.686 259 G C 0.078 174.950 174.900 -0.046 0.000 1.271 259 G CA -0.300 44.753 45.100 -0.077 0.000 0.816 259 G HN 0.303 nan 8.290 nan 0.000 0.608 260 R N -0.029 120.442 120.500 -0.048 0.000 2.092 260 R HA -0.041 4.299 4.340 -0.000 0.000 0.231 260 R C 2.022 178.328 176.300 0.010 0.000 1.119 260 R CA 1.706 57.782 56.100 -0.040 0.000 0.970 260 R CB -0.188 29.998 30.300 -0.191 0.000 0.864 260 R HN 0.639 nan 8.270 nan 0.000 0.440 261 D N 0.847 121.259 120.400 0.019 0.000 2.097 261 D HA -0.151 4.489 4.640 -0.000 0.000 0.195 261 D C 1.658 178.030 176.300 0.120 0.000 0.989 261 D CA 1.355 55.394 54.000 0.066 0.000 0.827 261 D CB -0.040 40.788 40.800 0.046 0.000 0.966 261 D HN 0.220 nan 8.370 nan 0.000 0.456 262 K N 0.145 120.603 120.400 0.097 0.000 2.148 262 K HA -0.076 4.244 4.320 -0.000 0.000 0.204 262 K C 2.117 178.843 176.600 0.210 0.000 1.050 262 K CA 0.174 56.555 56.287 0.158 0.000 0.942 262 K CB -0.105 32.394 32.500 -0.001 0.000 0.724 262 K HN 0.021 nan 8.250 nan 0.000 0.446 263 L N 0.958 122.265 121.223 0.141 0.000 2.017 263 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 263 L C 2.106 179.119 176.870 0.238 0.000 1.073 263 L CA 2.108 57.045 54.840 0.162 0.000 0.745 263 L CB -0.993 41.084 42.059 0.031 0.000 0.894 263 L HN 0.160 nan 8.230 nan 0.000 0.432 264 G N -0.767 108.160 108.800 0.211 0.000 2.418 264 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.217 264 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.217 264 G C 1.672 176.913 174.900 0.568 0.000 1.158 264 G CA 0.886 46.206 45.100 0.367 0.000 0.771 264 G HN 0.437 nan 8.290 nan 0.000 0.545 265 K N -0.156 120.517 120.400 0.455 0.000 2.057 265 K HA 0.055 4.375 4.320 -0.000 0.000 0.207 265 K C 2.446 179.286 176.600 0.400 0.000 1.049 265 K CA 0.889 57.433 56.287 0.429 0.000 0.931 265 K CB -0.214 32.480 32.500 0.324 0.000 0.714 265 K HN 0.330 nan 8.250 nan 0.000 0.440 266 I N -0.059 120.750 120.570 0.398 0.000 2.202 266 I HA -0.247 3.923 4.170 -0.000 0.000 0.242 266 I C 1.940 178.231 176.117 0.290 0.000 1.091 266 I CA 1.293 62.790 61.300 0.328 0.000 1.368 266 I CB -0.186 38.019 38.000 0.341 0.000 1.058 266 I HN 0.021 nan 8.210 nan 0.000 0.410 267 F N -0.386 119.715 119.950 0.252 0.000 2.259 267 F HA -0.200 4.326 4.527 -0.000 0.000 0.298 267 F C 2.391 178.410 175.800 0.366 0.000 1.088 267 F CA 1.215 59.374 58.000 0.266 0.000 1.358 267 F CB -0.665 38.434 39.000 0.164 0.000 1.040 267 F HN 0.033 nan 8.300 nan 0.000 0.505 268 Y N 0.702 121.289 120.300 0.478 0.000 2.242 268 Y HA -0.166 4.384 4.550 -0.000 0.000 0.291 268 Y C 2.685 178.632 175.900 0.078 0.000 1.137 268 Y CA 1.629 59.844 58.100 0.192 0.000 1.181 268 Y CB -0.368 38.001 38.460 -0.152 0.000 0.989 268 Y HN -0.081 nan 8.280 nan 0.000 0.527 269 R N 0.076 120.660 120.500 0.140 0.000 2.075 269 R HA -0.124 4.216 4.340 -0.000 0.000 0.232 269 R C 2.364 178.639 176.300 -0.042 0.000 1.126 269 R CA 1.236 57.344 56.100 0.013 0.000 0.963 269 R CB -0.513 29.855 30.300 0.114 0.000 0.858 269 R HN 0.405 nan 8.270 nan 0.000 0.435 270 A N 1.141 123.986 122.820 0.041 0.000 1.877 270 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 270 A C 2.039 179.611 177.584 -0.020 0.000 1.186 270 A CA 1.359 53.428 52.037 0.055 0.000 0.620 270 A CB -0.658 18.287 19.000 -0.092 0.000 0.822 270 A HN 0.395 nan 8.150 nan 0.000 0.443 271 L N 0.390 121.581 121.223 -0.055 0.000 2.046 271 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 271 L C 2.603 179.351 176.870 -0.203 0.000 1.077 271 L CA 2.958 57.746 54.840 -0.088 0.000 0.747 271 L CB -0.735 41.288 42.059 -0.061 0.000 0.896 271 L HN 0.551 nan 8.230 nan 0.000 0.432 272 T N -4.730 109.606 114.554 -0.364 0.000 3.067 272 T HA 0.021 4.371 4.350 -0.000 0.000 0.257 272 T C 1.551 176.071 174.700 -0.300 0.000 1.105 272 T CA 0.490 62.366 62.100 -0.373 0.000 1.104 272 T CB 0.050 68.574 68.868 -0.573 0.000 0.925 272 T HN 0.405 nan 8.240 nan 0.000 0.498 273 Q N -0.964 118.624 119.800 -0.353 0.000 2.422 273 Q HA 0.245 4.585 4.340 -0.000 0.000 0.255 273 Q C 0.802 176.425 176.000 -0.628 0.000 0.864 273 Q CA 0.517 55.992 55.803 -0.547 0.000 0.968 273 Q CB 0.434 28.675 28.738 -0.827 0.000 1.130 273 Q HN 0.627 nan 8.270 nan 0.000 0.556 274 Y N -0.016 120.236 120.300 -0.080 0.000 2.526 274 Y HA 0.293 4.843 4.550 -0.000 0.000 0.265 274 Y C 0.994 176.858 175.900 -0.060 0.000 1.092 274 Y CA -0.323 57.735 58.100 -0.069 0.000 1.277 274 Y CB 0.697 39.109 38.460 -0.079 0.000 1.228 274 Y HN -0.123 nan 8.280 nan 0.000 0.507 275 L N 1.333 122.597 121.223 0.068 0.000 2.417 275 L HA 0.329 4.669 4.340 -0.000 0.000 0.268 275 L C 0.652 177.536 176.870 0.022 0.000 1.158 275 L CA -0.099 54.766 54.840 0.041 0.000 0.819 275 L CB 0.838 42.917 42.059 0.034 0.000 1.112 275 L HN 0.158 nan 8.230 nan 0.000 0.458 276 T N -1.779 112.793 114.554 0.030 0.000 2.888 276 T HA 0.417 4.767 4.350 -0.000 0.000 0.288 276 T C -2.268 172.451 174.700 0.033 0.000 1.063 276 T CA -1.854 60.260 62.100 0.022 0.000 1.010 276 T CB 1.880 70.760 68.868 0.020 0.000 1.214 276 T HN 0.213 nan 8.240 nan 0.000 0.533 277 P HA -0.053 nan 4.420 nan 0.000 0.217 277 P C 1.220 178.549 177.300 0.048 0.000 1.148 277 P CA 1.474 64.597 63.100 0.038 0.000 0.828 277 P CB -0.123 31.593 31.700 0.026 0.000 0.783 278 T N -5.882 108.695 114.554 0.039 0.000 3.176 278 T HA 0.246 4.596 4.350 -0.000 0.000 0.263 278 T C 0.540 175.267 174.700 0.045 0.000 1.021 278 T CA -0.388 61.736 62.100 0.039 0.000 0.905 278 T CB -0.680 68.204 68.868 0.025 0.000 1.057 278 T HN -0.189 nan 8.240 nan 0.000 0.558 279 S N 3.866 119.599 115.700 0.055 0.000 2.552 279 S HA 0.283 4.753 4.470 -0.000 0.000 0.289 279 S C 0.579 175.237 174.600 0.098 0.000 1.304 279 S CA -0.544 57.693 58.200 0.062 0.000 1.063 279 S CB 0.106 63.343 63.200 0.062 0.000 0.848 279 S HN 0.873 nan 8.310 nan 0.000 0.499 280 N N 1.164 119.920 118.700 0.094 0.000 2.671 280 N HA 0.420 5.160 4.740 -0.000 0.000 0.303 280 N C 0.395 176.068 175.510 0.272 0.000 1.277 280 N CA -0.889 52.249 53.050 0.147 0.000 0.933 280 N CB -0.205 38.315 38.487 0.055 0.000 1.190 280 N HN 0.267 nan 8.380 nan 0.000 0.600 281 F N -0.480 119.482 119.950 0.021 0.000 2.095 281 F HA -0.122 4.405 4.527 -0.000 0.000 0.298 281 F C 2.729 178.453 175.800 -0.127 0.000 1.104 281 F CA 1.212 59.209 58.000 -0.004 0.000 1.232 281 F CB -1.227 37.777 39.000 0.007 0.000 0.987 281 F HN 0.602 nan 8.300 nan 0.000 0.475 282 S N -0.574 115.151 115.700 0.041 0.000 2.382 282 S HA -0.217 4.253 4.470 -0.000 0.000 0.228 282 S C 1.932 176.452 174.600 -0.133 0.000 1.027 282 S CA 1.419 59.559 58.200 -0.100 0.000 0.991 282 S CB -0.231 62.914 63.200 -0.092 0.000 0.823 282 S HN 0.518 nan 8.310 nan 0.000 0.469 283 Q N -0.152 119.607 119.800 -0.068 0.000 2.230 283 Q HA 0.005 4.345 4.340 -0.000 0.000 0.202 283 Q C 2.133 178.054 176.000 -0.131 0.000 0.963 283 Q CA 1.067 56.819 55.803 -0.086 0.000 0.866 283 Q CB -0.233 28.487 28.738 -0.029 0.000 0.931 283 Q HN 0.500 nan 8.270 nan 0.000 0.452 284 L N 1.046 122.198 121.223 -0.117 0.000 2.056 284 L HA -0.160 4.180 4.340 -0.000 0.000 0.207 284 L C 2.356 178.969 176.870 -0.428 0.000 1.078 284 L CA 1.739 56.476 54.840 -0.171 0.000 0.749 284 L CB -0.407 41.619 42.059 -0.056 0.000 0.901 284 L HN 0.038 nan 8.230 nan 0.000 0.433 285 R N -0.298 119.790 120.500 -0.686 0.000 2.083 285 R HA -0.182 4.158 4.340 -0.000 0.000 0.237 285 R C 2.144 178.090 176.300 -0.589 0.000 1.137 285 R CA 1.606 57.019 56.100 -1.146 0.000 0.951 285 R CB -0.502 29.187 30.300 -1.017 0.000 0.851 285 R HN 0.501 nan 8.270 nan 0.000 0.434 286 A N 0.755 123.345 122.820 -0.384 0.000 1.902 286 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 286 A C 2.386 179.788 177.584 -0.305 0.000 1.181 286 A CA 1.775 53.641 52.037 -0.284 0.000 0.623 286 A CB -0.796 18.074 19.000 -0.216 0.000 0.818 286 A HN 0.581 nan 8.150 nan 0.000 0.443 287 A N -0.259 122.391 122.820 -0.284 0.000 1.902 287 A HA 0.187 4.507 4.320 -0.000 0.000 0.217 287 A C 2.498 179.936 177.584 -0.242 0.000 1.181 287 A CA 2.037 53.917 52.037 -0.262 0.000 0.623 287 A CB -0.964 17.974 19.000 -0.104 0.000 0.818 287 A HN 1.037 nan 8.150 nan 0.000 0.443 288 A N -0.594 122.062 122.820 -0.272 0.000 1.898 288 A HA 0.030 4.350 4.320 -0.000 0.000 0.216 288 A C 2.218 179.733 177.584 -0.114 0.000 1.181 288 A CA 1.709 53.615 52.037 -0.218 0.000 0.620 288 A CB -0.879 17.999 19.000 -0.203 0.000 0.819 288 A HN 0.370 nan 8.150 nan 0.000 0.442 289 V N -0.115 119.707 119.914 -0.154 0.000 2.343 289 V HA -0.271 3.849 4.120 -0.000 0.000 0.247 289 V C 2.747 178.774 176.094 -0.111 0.000 1.051 289 V CA 2.346 64.588 62.300 -0.097 0.000 1.036 289 V CB -0.726 31.023 31.823 -0.123 0.000 0.654 289 V HN 0.702 nan 8.190 nan 0.000 0.451 290 Q N 0.399 120.066 119.800 -0.221 0.000 2.124 290 Q HA -0.148 4.192 4.340 -0.000 0.000 0.202 290 Q C 2.319 178.228 176.000 -0.153 0.000 0.977 290 Q CA 2.237 57.869 55.803 -0.285 0.000 0.850 290 Q CB -0.445 27.908 28.738 -0.641 0.000 0.901 290 Q HN 0.608 nan 8.270 nan 0.000 0.429 291 S N 0.054 115.709 115.700 -0.075 0.000 2.356 291 S HA -0.116 4.354 4.470 -0.000 0.000 0.223 291 S C 1.923 176.560 174.600 0.062 0.000 1.032 291 S CA 1.024 59.281 58.200 0.095 0.000 1.005 291 S CB -0.605 62.669 63.200 0.123 0.000 0.867 291 S HN 0.603 nan 8.310 nan 0.000 0.449 292 A N 1.176 124.045 122.820 0.082 0.000 1.933 292 A HA -0.093 4.227 4.320 -0.000 0.000 0.218 292 A C 2.298 179.956 177.584 0.123 0.000 1.175 292 A CA 1.931 54.078 52.037 0.184 0.000 0.628 292 A CB -1.207 17.919 19.000 0.210 0.000 0.814 292 A HN 0.469 nan 8.150 nan 0.000 0.444 293 T N 0.329 114.911 114.554 0.048 0.000 2.746 293 T HA -0.119 4.231 4.350 -0.000 0.000 0.267 293 T C 1.495 176.194 174.700 -0.002 0.000 1.039 293 T CA 1.508 63.623 62.100 0.025 0.000 1.142 293 T CB -0.402 68.458 68.868 -0.014 0.000 0.866 293 T HN 0.478 nan 8.240 nan 0.000 0.444 294 D N 1.171 121.564 120.400 -0.011 0.000 2.123 294 D HA -0.027 4.613 4.640 -0.000 0.000 0.196 294 D C 2.091 178.331 176.300 -0.100 0.000 0.992 294 D CA 0.904 54.893 54.000 -0.018 0.000 0.833 294 D CB -0.290 40.534 40.800 0.040 0.000 0.954 294 D HN 0.338 nan 8.370 nan 0.000 0.455 295 L N -1.149 119.940 121.223 -0.224 0.000 2.162 295 L HA -0.081 4.259 4.340 -0.000 0.000 0.205 295 L C 1.457 177.912 176.870 -0.693 0.000 1.086 295 L CA 0.827 55.334 54.840 -0.555 0.000 0.778 295 L CB -0.084 41.417 42.059 -0.930 0.000 0.928 295 L HN 0.051 nan 8.230 nan 0.000 0.446 296 Y N -0.743 119.580 120.300 0.039 0.000 2.471 296 Y HA 0.510 5.060 4.550 -0.000 0.000 0.249 296 Y C 0.983 176.895 175.900 0.021 0.000 1.116 296 Y CA -0.211 57.906 58.100 0.029 0.000 1.240 296 Y CB 0.518 38.997 38.460 0.031 0.000 1.251 296 Y HN 0.067 nan 8.280 nan 0.000 0.527 297 G N 0.387 109.250 108.800 0.106 0.000 2.697 297 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.686 297 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.686 297 G C 0.649 175.590 174.900 0.068 0.000 1.179 297 G CA -0.235 44.908 45.100 0.071 0.000 0.765 297 G HN 0.373 nan 8.290 nan 0.000 0.649 298 S N -0.926 114.796 115.700 0.037 0.000 2.442 298 S HA -0.058 4.412 4.470 -0.000 0.000 0.236 298 S C 1.972 176.589 174.600 0.028 0.000 1.007 298 S CA 2.315 60.530 58.200 0.026 0.000 0.965 298 S CB -0.203 63.002 63.200 0.009 0.000 0.773 298 S HN 2.242 nan 8.310 nan 0.000 0.504 299 T N 0.246 114.819 114.554 0.032 0.000 3.214 299 T HA 0.370 4.720 4.350 -0.000 0.000 0.264 299 T C 0.504 175.223 174.700 0.032 0.000 1.012 299 T CA -0.082 62.034 62.100 0.026 0.000 0.901 299 T CB -0.301 68.579 68.868 0.019 0.000 1.070 299 T HN 0.472 nan 8.240 nan 0.000 0.561 300 S N 0.496 116.226 115.700 0.049 0.000 2.632 300 S HA 0.284 4.754 4.470 -0.000 0.000 0.267 300 S C 1.241 175.853 174.600 0.021 0.000 1.276 300 S CA -0.586 57.643 58.200 0.048 0.000 0.998 300 S CB 1.609 64.871 63.200 0.104 0.000 0.953 300 S HN 0.204 nan 8.310 nan 0.000 0.547 301 Q N 0.618 120.412 119.800 -0.010 0.000 2.167 301 Q HA -0.085 4.254 4.340 -0.000 0.000 0.202 301 Q C 1.542 177.519 176.000 -0.040 0.000 0.970 301 Q CA 1.885 57.670 55.803 -0.029 0.000 0.855 301 Q CB -0.547 28.161 28.738 -0.050 0.000 0.911 301 Q HN 0.855 nan 8.270 nan 0.000 0.438 302 E N -0.756 119.402 120.200 -0.070 0.000 2.051 302 E HA -0.131 4.219 4.350 -0.000 0.000 0.192 302 E C 1.967 178.588 176.600 0.036 0.000 0.991 302 E CA 1.546 57.900 56.400 -0.076 0.000 0.799 302 E CB -0.371 29.200 29.700 -0.215 0.000 0.748 302 E HN 0.194 nan 8.360 nan 0.000 0.449 303 V N 0.906 120.863 119.914 0.073 0.000 2.343 303 V HA -0.268 3.852 4.120 -0.000 0.000 0.247 303 V C 2.185 178.310 176.094 0.052 0.000 1.051 303 V CA 1.755 64.100 62.300 0.075 0.000 1.036 303 V CB -0.845 31.018 31.823 0.066 0.000 0.654 303 V HN 0.357 nan 8.190 nan 0.000 0.451 304 A N -0.421 122.419 122.820 0.033 0.000 1.902 304 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 304 A C 2.487 180.089 177.584 0.029 0.000 1.181 304 A CA 2.325 54.377 52.037 0.025 0.000 0.623 304 A CB -0.705 18.302 19.000 0.011 0.000 0.818 304 A HN 0.507 nan 8.150 nan 0.000 0.443 305 S N -0.566 115.145 115.700 0.017 0.000 2.383 305 S HA -0.099 4.371 4.470 -0.000 0.000 0.227 305 S C 1.860 176.487 174.600 0.044 0.000 1.026 305 S CA 1.288 59.493 58.200 0.008 0.000 0.981 305 S CB -0.357 62.828 63.200 -0.025 0.000 0.818 305 S HN 0.346 nan 8.310 nan 0.000 0.472 306 V N 1.962 121.930 119.914 0.090 0.000 2.358 306 V HA -0.179 3.941 4.120 -0.000 0.000 0.246 306 V C 2.245 178.490 176.094 0.251 0.000 1.047 306 V CA 1.592 64.003 62.300 0.184 0.000 1.035 306 V CB -0.506 31.437 31.823 0.200 0.000 0.658 306 V HN 0.429 nan 8.190 nan 0.000 0.452 307 K N -0.554 119.939 120.400 0.156 0.000 2.057 307 K HA -0.184 4.136 4.320 -0.000 0.000 0.207 307 K C 2.342 179.024 176.600 0.137 0.000 1.049 307 K CA 1.238 57.610 56.287 0.140 0.000 0.931 307 K CB -0.231 32.309 32.500 0.067 0.000 0.714 307 K HN 0.383 nan 8.250 nan 0.000 0.440 308 Q N 0.239 120.092 119.800 0.087 0.000 2.084 308 Q HA -0.110 4.230 4.340 -0.000 0.000 0.202 308 Q C 2.227 178.263 176.000 0.060 0.000 0.978 308 Q CA 1.584 57.426 55.803 0.064 0.000 0.844 308 Q CB -0.305 28.453 28.738 0.034 0.000 0.898 308 Q HN 0.333 nan 8.270 nan 0.000 0.426 309 A N 0.108 122.943 122.820 0.025 0.000 1.877 309 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 309 A C 1.910 179.427 177.584 -0.111 0.000 1.186 309 A CA 1.253 53.243 52.037 -0.078 0.000 0.620 309 A CB -0.838 18.052 19.000 -0.185 0.000 0.822 309 A HN 0.279 nan 8.150 nan 0.000 0.443 310 F N 0.496 120.459 119.950 0.021 0.000 2.234 310 F HA -0.111 4.416 4.527 -0.000 0.000 0.299 310 F C 2.045 177.841 175.800 -0.006 0.000 1.087 310 F CA 1.481 59.479 58.000 -0.003 0.000 1.340 310 F CB -0.227 38.757 39.000 -0.027 0.000 1.031 310 F HN 0.201 nan 8.300 nan 0.000 0.500 311 D N 0.048 120.550 120.400 0.169 0.000 2.117 311 D HA -0.139 4.501 4.640 -0.000 0.000 0.197 311 D C 2.375 178.743 176.300 0.113 0.000 0.987 311 D CA 1.353 55.420 54.000 0.113 0.000 0.829 311 D CB -0.556 40.301 40.800 0.094 0.000 0.961 311 D HN 0.223 nan 8.370 nan 0.000 0.460 312 A N 0.645 123.544 122.820 0.130 0.000 1.940 312 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 312 A C 2.200 179.949 177.584 0.274 0.000 1.176 312 A CA 1.831 53.997 52.037 0.215 0.000 0.631 312 A CB -0.525 18.614 19.000 0.232 0.000 0.814 312 A HN 0.253 nan 8.150 nan 0.000 0.446 313 V N -3.815 116.176 119.914 0.129 0.000 3.633 313 V HA 0.534 4.654 4.120 -0.000 0.000 0.283 313 V C 1.235 177.071 176.094 -0.430 0.000 1.305 313 V CA 0.507 62.806 62.300 -0.002 0.000 1.153 313 V CB -0.937 30.914 31.823 0.046 0.000 0.950 313 V HN 1.498 nan 8.190 nan 0.000 0.432 314 G N 0.203 108.806 108.800 -0.329 0.000 2.147 314 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.244 314 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.244 314 G C -0.006 174.816 174.900 -0.130 0.000 1.005 314 G CA 0.148 45.072 45.100 -0.293 0.000 0.713 314 G HN 0.888 nan 8.290 nan 0.000 0.515 315 V N 1.177 121.055 119.914 -0.059 0.000 2.333 315 V HA 0.501 4.621 4.120 -0.000 0.000 0.274 315 V C 0.700 176.755 176.094 -0.065 0.000 1.028 315 V CA -0.126 62.108 62.300 -0.110 0.000 0.851 315 V CB 1.353 33.245 31.823 0.115 0.000 1.000 315 V HN 0.499 nan 8.190 nan 0.000 0.456 316 K N 0.000 120.319 120.400 -0.135 0.000 2.780 316 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 316 K CA 0.000 56.232 56.287 -0.092 0.000 0.838 316 K CB 0.000 32.463 32.500 -0.061 0.000 1.064 316 K HN 0.000 nan 8.250 nan 0.000 0.543