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 1fjq_1_A DATA FIRST_RESID 1 DATA SEQUENCE ITGTSTVGVG RGVLGDQKNI NTTYSTYYYL QDNTRGDGIF TYDAKYRTTL DATA SEQUENCE PGSLWADADN QFFASYDAPA VDAHYYAGVT YDYYKNVHNR LSYDGNNAAI DATA SEQUENCE RSSVHYSQGY NNAFWNGSEM 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 0.000 176.091 176.117 -0.044 0.000 1.063 1 I CA 0.000 61.225 61.300 -0.125 0.000 1.566 1 I CB 0.000 37.737 38.000 -0.438 0.000 1.214 2 T N 3.712 118.239 114.554 -0.046 0.000 2.767 2 T HA 0.766 5.116 4.350 -0.000 0.000 0.288 2 T C 0.119 174.808 174.700 -0.017 0.000 0.963 2 T CA -0.038 62.054 62.100 -0.013 0.000 1.019 2 T CB 1.291 70.154 68.868 -0.008 0.000 0.923 2 T HN 0.901 nan 8.240 nan 0.000 0.468 3 G N 1.882 110.688 108.800 0.009 0.000 2.500 3 G HA2 0.502 4.461 3.960 -0.000 0.000 0.299 3 G HA3 0.502 4.461 3.960 -0.000 0.000 0.299 3 G C -1.208 173.729 174.900 0.061 0.000 1.242 3 G CA -0.653 44.459 45.100 0.019 0.000 0.859 3 G HN 0.531 nan 8.290 nan 0.000 0.481 4 T N 1.476 116.095 114.554 0.108 0.000 2.767 4 T HA 0.586 4.936 4.350 -0.000 0.000 0.284 4 T C 0.247 175.037 174.700 0.150 0.000 0.973 4 T CA -0.070 62.109 62.100 0.132 0.000 0.996 4 T CB 1.232 70.209 68.868 0.182 0.000 0.927 4 T HN 0.483 nan 8.240 nan 0.000 0.456 5 S N 2.718 118.482 115.700 0.107 0.000 2.549 5 S HA 0.496 4.966 4.470 -0.000 0.000 0.279 5 S C 0.530 175.202 174.600 0.120 0.000 1.321 5 S CA -0.366 57.895 58.200 0.101 0.000 1.054 5 S CB 0.879 64.113 63.200 0.056 0.000 0.899 5 S HN 0.803 nan 8.310 nan 0.000 0.497 6 T N 1.580 116.220 114.554 0.144 0.000 2.671 6 T HA 0.582 4.932 4.350 -0.000 0.000 0.300 6 T C -1.716 173.056 174.700 0.119 0.000 1.238 6 T CA -0.495 61.689 62.100 0.140 0.000 1.020 6 T CB 0.969 69.960 68.868 0.205 0.000 1.503 6 T HN 0.296 nan 8.240 nan 0.000 0.497 7 V N 1.426 121.395 119.914 0.093 0.000 2.531 7 V HA 0.804 4.924 4.120 -0.000 0.000 0.301 7 V C 0.723 176.847 176.094 0.051 0.000 1.034 7 V CA -0.306 62.034 62.300 0.067 0.000 0.865 7 V CB 1.294 33.144 31.823 0.045 0.000 0.995 7 V HN 1.089 nan 8.190 nan 0.000 0.424 8 G N 2.025 110.861 108.800 0.061 0.000 2.735 8 G HA2 0.736 4.696 3.960 -0.000 0.000 0.301 8 G HA3 0.736 4.696 3.960 -0.000 0.000 0.301 8 G C -1.443 173.482 174.900 0.042 0.000 1.279 8 G CA -0.762 44.380 45.100 0.070 0.000 1.019 8 G HN 0.720 nan 8.290 nan 0.000 0.497 9 V N -0.790 119.151 119.914 0.044 0.000 2.876 9 V HA 0.970 5.090 4.120 -0.000 0.000 0.312 9 V C 0.196 176.118 176.094 -0.287 0.000 1.085 9 V CA 0.580 62.845 62.300 -0.058 0.000 0.945 9 V CB 1.739 33.587 31.823 0.041 0.000 1.017 9 V HN 1.571 nan 8.190 nan 0.000 0.428 10 G N 4.570 113.092 108.800 -0.463 0.000 2.619 10 G HA2 0.613 4.573 3.960 -0.000 0.000 0.305 10 G HA3 0.613 4.573 3.960 -0.000 0.000 0.305 10 G C -1.764 172.811 174.900 -0.541 0.000 1.330 10 G CA -0.937 43.672 45.100 -0.817 0.000 0.789 10 G HN 0.799 nan 8.290 nan 0.000 0.487 11 R N -0.539 119.734 120.500 -0.377 0.000 2.561 11 R HA 0.601 4.941 4.340 -0.000 0.000 0.297 11 R C 0.513 176.729 176.300 -0.141 0.000 0.969 11 R CA -0.197 55.831 56.100 -0.120 0.000 0.879 11 R CB 1.656 32.021 30.300 0.107 0.000 1.178 11 R HN 0.834 nan 8.270 nan 0.000 0.445 12 G N 0.843 109.551 108.800 -0.154 0.000 2.535 12 G HA2 0.140 4.100 3.960 -0.000 0.000 0.282 12 G HA3 0.140 4.100 3.960 -0.000 0.000 0.282 12 G C 0.856 175.715 174.900 -0.067 0.000 1.350 12 G CA -0.581 44.424 45.100 -0.157 0.000 1.039 12 G HN 0.404 nan 8.290 nan 0.000 0.509 13 V N -0.119 119.763 119.914 -0.053 0.000 2.392 13 V HA -0.123 3.997 4.120 -0.000 0.000 0.249 13 V C 2.505 178.612 176.094 0.021 0.000 1.059 13 V CA 1.407 63.706 62.300 -0.002 0.000 1.051 13 V CB -0.530 31.299 31.823 0.011 0.000 0.658 13 V HN 0.440 nan 8.190 nan 0.000 0.455 14 L N 0.012 121.247 121.223 0.020 0.000 2.612 14 L HA 0.304 4.644 4.340 -0.000 0.000 0.230 14 L C 1.678 178.559 176.870 0.018 0.000 1.140 14 L CA 0.789 55.645 54.840 0.025 0.000 0.896 14 L CB -0.358 41.719 42.059 0.031 0.000 1.065 14 L HN 0.561 nan 8.230 nan 0.000 0.447 15 G N 0.325 109.134 108.800 0.015 0.000 2.176 15 G HA2 -0.249 3.710 3.960 -0.000 0.000 0.253 15 G HA3 -0.249 3.710 3.960 -0.000 0.000 0.253 15 G C -0.012 174.899 174.900 0.018 0.000 0.979 15 G CA 0.225 45.341 45.100 0.026 0.000 0.641 15 G HN 0.523 nan 8.290 nan 0.000 0.530 16 D N 0.346 120.739 120.400 -0.012 0.000 2.302 16 D HA 0.421 5.061 4.640 -0.000 0.000 0.248 16 D C 0.247 176.514 176.300 -0.055 0.000 1.094 16 D CA -0.307 53.674 54.000 -0.031 0.000 0.897 16 D CB 1.098 41.866 40.800 -0.054 0.000 1.200 16 D HN 0.440 nan 8.370 nan 0.000 0.429 17 Q N 0.917 120.700 119.800 -0.028 0.000 2.261 17 Q HA 0.271 4.611 4.340 -0.000 0.000 0.252 17 Q C -0.563 175.362 176.000 -0.126 0.000 0.915 17 Q CA -0.637 55.153 55.803 -0.022 0.000 0.915 17 Q CB 0.720 29.505 28.738 0.079 0.000 1.204 17 Q HN 0.530 nan 8.270 nan 0.000 0.421 18 K N 2.298 122.574 120.400 -0.205 0.000 2.532 18 K HA 0.441 4.760 4.320 -0.000 0.000 0.265 18 K C -1.220 175.267 176.600 -0.189 0.000 0.948 18 K CA -0.982 55.133 56.287 -0.286 0.000 0.842 18 K CB 1.084 33.175 32.500 -0.681 0.000 1.392 18 K HN 0.442 nan 8.250 nan 0.000 0.436 19 N N 1.669 120.319 118.700 -0.084 0.000 2.498 19 N HA 0.482 5.222 4.740 -0.000 0.000 0.287 19 N C -0.226 175.315 175.510 0.051 0.000 1.097 19 N CA -0.409 52.637 53.050 -0.007 0.000 0.973 19 N CB 1.035 39.545 38.487 0.037 0.000 1.153 19 N HN 0.581 nan 8.380 nan 0.000 0.472 20 I N -1.541 119.038 120.570 0.015 0.000 2.730 20 I HA 0.473 4.643 4.170 -0.000 0.000 0.298 20 I C -0.643 175.502 176.117 0.046 0.000 1.089 20 I CA -1.128 60.199 61.300 0.044 0.000 1.041 20 I CB 1.935 39.890 38.000 -0.075 0.000 1.235 20 I HN 0.137 nan 8.210 nan 0.000 0.423 21 N N 3.096 121.840 118.700 0.073 0.000 2.430 21 N HA 0.452 5.192 4.740 -0.000 0.000 0.265 21 N C -0.339 175.248 175.510 0.129 0.000 1.100 21 N CA -0.047 53.046 53.050 0.071 0.000 0.961 21 N CB 1.160 39.650 38.487 0.004 0.000 1.075 21 N HN 0.836 nan 8.380 nan 0.000 0.478 22 T N -1.431 113.196 114.554 0.122 0.000 2.888 22 T HA 0.613 4.963 4.350 -0.000 0.000 0.288 22 T C -0.392 174.433 174.700 0.210 0.000 1.063 22 T CA -0.812 61.386 62.100 0.165 0.000 1.010 22 T CB 1.717 70.735 68.868 0.250 0.000 1.214 22 T HN 0.165 nan 8.240 nan 0.000 0.533 23 T N 1.354 116.072 114.554 0.273 0.000 2.881 23 T HA 0.503 4.853 4.350 -0.000 0.000 0.290 23 T C -1.912 172.995 174.700 0.344 0.000 1.000 23 T CA -0.485 61.770 62.100 0.258 0.000 0.978 23 T CB 1.016 69.986 68.868 0.170 0.000 0.997 23 T HN 0.646 nan 8.240 nan 0.000 0.443 24 Y N 2.013 122.381 120.300 0.113 0.000 2.341 24 Y HA 0.631 5.181 4.550 -0.000 0.000 0.337 24 Y C -0.053 175.844 175.900 -0.005 0.000 1.014 24 Y CA -0.712 57.337 58.100 -0.085 0.000 1.111 24 Y CB 1.469 39.779 38.460 -0.251 0.000 1.194 24 Y HN 0.575 nan 8.280 nan 0.000 0.462 25 S N 4.696 120.003 115.700 -0.656 0.000 2.548 25 S HA 0.349 4.818 4.470 -0.000 0.000 0.168 25 S C -0.008 174.319 174.600 -0.455 0.000 1.068 25 S CA 0.319 58.210 58.200 -0.515 0.000 1.129 25 S CB -0.439 62.696 63.200 -0.108 0.000 1.435 25 S HN 1.062 nan 8.310 nan 0.000 0.410 26 T N 1.617 115.677 114.554 -0.823 0.000 13.229 26 T HA -0.257 4.093 4.350 -0.000 0.000 0.418 26 T C 0.020 174.438 174.700 -0.469 0.000 1.449 26 T CA 1.979 63.800 62.100 -0.465 0.000 2.373 26 T CB -1.437 67.317 68.868 -0.191 0.000 2.798 26 T HN 0.645 nan 8.240 nan 0.000 0.615 27 Y N -0.306 119.803 120.300 -0.317 0.000 2.596 27 Y HA 0.621 5.171 4.550 -0.000 0.000 0.326 27 Y C -0.087 175.571 175.900 -0.403 0.000 1.167 27 Y CA -1.055 56.848 58.100 -0.328 0.000 1.246 27 Y CB 0.819 38.962 38.460 -0.527 0.000 1.347 27 Y HN 0.253 nan 8.280 nan 0.000 0.515 28 Y N 0.663 121.013 120.300 0.082 0.000 2.335 28 Y HA 0.357 4.907 4.550 -0.000 0.000 0.339 28 Y C -1.016 174.904 175.900 0.033 0.000 0.987 28 Y CA -0.716 57.489 58.100 0.175 0.000 1.140 28 Y CB 0.388 38.993 38.460 0.242 0.000 1.173 28 Y HN 0.382 nan 8.280 nan 0.000 0.486 29 Y N 2.214 122.719 120.300 0.342 0.000 2.457 29 Y HA 0.423 4.973 4.550 -0.000 0.000 0.333 29 Y C -0.114 175.858 175.900 0.121 0.000 1.119 29 Y CA -1.192 57.049 58.100 0.234 0.000 1.143 29 Y CB 1.204 39.739 38.460 0.124 0.000 1.230 29 Y HN 0.387 nan 8.280 nan 0.000 0.469 30 L N 3.286 124.602 121.223 0.155 0.000 2.395 30 L HA 0.239 4.579 4.340 -0.000 0.000 0.268 30 L C -0.402 176.356 176.870 -0.187 0.000 1.223 30 L CA 0.233 54.864 54.840 -0.349 0.000 1.093 30 L CB -0.234 41.426 42.059 -0.663 0.000 1.349 30 L HN 0.557 nan 8.230 nan 0.000 0.427 31 Q N 2.133 121.905 119.800 -0.046 0.000 2.295 31 Q HA 0.171 4.511 4.340 -0.000 0.000 0.259 31 Q C -1.499 174.446 176.000 -0.091 0.000 0.966 31 Q CA -0.673 55.039 55.803 -0.150 0.000 0.763 31 Q CB 2.146 30.792 28.738 -0.154 0.000 1.283 31 Q HN 0.312 nan 8.270 nan 0.000 0.445 32 D N 3.178 123.485 120.400 -0.155 0.000 2.443 32 D HA 0.193 4.832 4.640 -0.000 0.000 0.221 32 D C -0.281 175.874 176.300 -0.242 0.000 1.097 32 D CA -0.209 53.699 54.000 -0.154 0.000 0.865 32 D CB 0.710 41.357 40.800 -0.256 0.000 1.034 32 D HN 0.659 nan 8.370 nan 0.000 0.511 33 N N 1.228 119.837 118.700 -0.152 0.000 2.398 33 N HA -0.049 4.691 4.740 -0.000 0.000 0.188 33 N C 1.277 176.720 175.510 -0.111 0.000 1.122 33 N CA 0.405 53.379 53.050 -0.126 0.000 0.866 33 N CB 0.452 38.905 38.487 -0.057 0.000 0.970 33 N HN 0.428 nan 8.380 nan 0.000 0.462 34 T N -2.204 112.271 114.554 -0.132 0.000 3.100 34 T HA 0.160 4.510 4.350 -0.000 0.000 0.253 34 T C 0.675 175.265 174.700 -0.183 0.000 1.118 34 T CA -0.023 62.007 62.100 -0.117 0.000 1.058 34 T CB 0.179 68.993 68.868 -0.089 0.000 0.953 34 T HN -0.006 nan 8.240 nan 0.000 0.515 35 R N 1.053 121.365 120.500 -0.313 0.000 2.371 35 R HA 0.551 4.891 4.340 -0.000 0.000 0.312 35 R C 1.084 177.069 176.300 -0.526 0.000 0.980 35 R CA -0.115 55.615 56.100 -0.616 0.000 0.867 35 R CB 1.283 30.969 30.300 -1.023 0.000 1.163 35 R HN 0.368 nan 8.270 nan 0.000 0.492 36 G N 2.731 111.389 108.800 -0.235 0.000 2.596 36 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.295 36 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.295 36 G C 0.159 175.038 174.900 -0.035 0.000 1.240 36 G CA 0.435 45.515 45.100 -0.033 0.000 0.985 36 G HN 0.620 nan 8.290 nan 0.000 0.555 37 D N 2.828 123.234 120.400 0.011 0.000 2.328 37 D HA 0.446 5.086 4.640 -0.000 0.000 0.226 37 D C 1.215 177.599 176.300 0.140 0.000 1.066 37 D CA 1.841 55.882 54.000 0.068 0.000 0.861 37 D CB -0.043 40.809 40.800 0.087 0.000 0.912 37 D HN 1.673 nan 8.370 nan 0.000 0.521 38 G N 0.309 109.117 108.800 0.013 0.000 2.484 38 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.685 38 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.685 38 G C -1.145 173.672 174.900 -0.139 0.000 1.294 38 G CA -1.011 44.003 45.100 -0.144 0.000 0.879 38 G HN 0.091 nan 8.290 nan 0.000 0.646 39 I N 0.580 120.916 120.570 -0.391 0.000 2.418 39 I HA 0.571 4.741 4.170 -0.000 0.000 0.287 39 I C -0.760 175.219 176.117 -0.230 0.000 1.008 39 I CA -0.640 60.557 61.300 -0.172 0.000 1.104 39 I CB 1.512 39.347 38.000 -0.275 0.000 1.264 39 I HN 0.331 nan 8.210 nan 0.000 0.438 40 F N 3.342 123.406 119.950 0.189 0.000 2.507 40 F HA 0.499 5.026 4.527 -0.000 0.000 0.325 40 F C 0.215 176.123 175.800 0.180 0.000 1.116 40 F CA -0.599 57.497 58.000 0.160 0.000 0.930 40 F CB 2.265 41.364 39.000 0.164 0.000 1.146 40 F HN 0.203 nan 8.300 nan 0.000 0.447 41 T N 2.823 117.484 114.554 0.178 0.000 2.807 41 T HA 0.538 4.888 4.350 -0.000 0.000 0.279 41 T C -1.231 173.531 174.700 0.103 0.000 0.993 41 T CA -0.634 61.582 62.100 0.194 0.000 0.970 41 T CB 0.706 69.625 68.868 0.086 0.000 0.950 41 T HN 0.254 nan 8.240 nan 0.000 0.441 42 Y N 0.888 121.371 120.300 0.305 0.000 2.549 42 Y HA 0.513 5.063 4.550 -0.000 0.000 0.339 42 Y C 0.190 176.328 175.900 0.396 0.000 1.053 42 Y CA -1.262 57.031 58.100 0.322 0.000 1.105 42 Y CB 1.258 39.840 38.460 0.203 0.000 1.258 42 Y HN 0.469 nan 8.280 nan 0.000 0.478 43 D N 0.731 121.420 120.400 0.481 0.000 2.329 43 D HA 0.437 5.077 4.640 -0.000 0.000 0.232 43 D C -0.015 176.434 176.300 0.249 0.000 1.088 43 D CA -0.189 54.028 54.000 0.361 0.000 0.835 43 D CB 1.667 42.454 40.800 -0.021 0.000 1.078 43 D HN 0.667 nan 8.370 nan 0.000 0.495 44 A N 3.918 126.892 122.820 0.256 0.000 2.275 44 A HA 0.107 4.427 4.320 -0.000 0.000 0.212 44 A C 0.848 178.503 177.584 0.118 0.000 1.201 44 A CA -0.087 52.065 52.037 0.190 0.000 0.843 44 A CB -0.338 18.809 19.000 0.246 0.000 0.873 44 A HN 0.738 nan 8.150 nan 0.000 0.492 45 K N -1.735 118.700 120.400 0.058 0.000 3.035 45 K HA -0.283 4.037 4.320 -0.000 0.000 0.262 45 K C -0.573 175.983 176.600 -0.073 0.000 1.024 45 K CA 0.732 56.956 56.287 -0.105 0.000 0.748 45 K CB -2.091 30.386 32.500 -0.039 0.000 1.247 45 K HN 0.608 nan 8.250 nan 0.000 0.482 46 Y N -3.175 117.215 120.300 0.149 0.000 4.668 46 Y HA -0.339 4.210 4.550 -0.001 0.000 0.234 46 Y C 0.653 176.545 175.900 -0.014 0.000 1.056 46 Y CA 1.238 59.384 58.100 0.076 0.000 2.025 46 Y CB -2.010 36.489 38.460 0.065 0.000 1.613 46 Y HN 0.341 nan 8.280 nan 0.000 0.653 47 R N -0.521 120.028 120.500 0.083 0.000 2.797 47 R HA 0.655 4.994 4.340 -0.000 0.000 0.251 47 R C 1.217 177.436 176.300 -0.135 0.000 1.107 47 R CA 0.135 56.227 56.100 -0.012 0.000 1.084 47 R CB 0.874 31.187 30.300 0.021 0.000 1.205 47 R HN 0.172 nan 8.270 nan 0.000 0.515 48 T N -3.241 111.223 114.554 -0.150 0.000 3.092 48 T HA 0.031 4.381 4.350 -0.000 0.000 0.258 48 T C 0.548 175.294 174.700 0.077 0.000 1.031 48 T CA -0.454 61.549 62.100 -0.163 0.000 0.925 48 T CB -0.145 68.590 68.868 -0.222 0.000 1.036 48 T HN 0.660 nan 8.240 nan 0.000 0.544 49 T N 1.680 116.262 114.554 0.047 0.000 2.832 49 T HA 0.656 5.006 4.350 -0.000 0.000 0.296 49 T C -0.223 174.513 174.700 0.059 0.000 0.968 49 T CA -0.740 61.388 62.100 0.045 0.000 1.107 49 T CB 0.875 69.755 68.868 0.020 0.000 0.916 49 T HN 0.282 nan 8.240 nan 0.000 0.517 50 L N 4.249 125.485 121.223 0.022 0.000 2.354 50 L HA 0.459 4.799 4.340 -0.000 0.000 0.269 50 L C -1.046 175.762 176.870 -0.104 0.000 1.005 50 L CA -2.195 52.624 54.840 -0.034 0.000 0.819 50 L CB 2.379 44.398 42.059 -0.067 0.000 1.311 50 L HN 0.547 nan 8.230 nan 0.000 0.423 51 P HA 0.198 nan 4.420 nan 0.000 0.245 51 P C 0.525 177.771 177.300 -0.090 0.000 1.203 51 P CA 0.602 63.532 63.100 -0.283 0.000 0.792 51 P CB 0.968 32.171 31.700 -0.829 0.000 0.997 52 G N -0.033 108.765 108.800 -0.002 0.000 2.451 52 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.208 52 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.208 52 G C -0.934 174.099 174.900 0.222 0.000 1.248 52 G CA -0.346 44.824 45.100 0.117 0.000 0.989 52 G HN 0.234 nan 8.290 nan 0.000 0.559 53 S N -0.149 115.700 115.700 0.249 0.000 2.475 53 S HA 0.605 5.075 4.470 -0.000 0.000 0.298 53 S C 0.153 174.911 174.600 0.262 0.000 1.119 53 S CA -0.424 57.914 58.200 0.229 0.000 1.085 53 S CB 1.663 64.900 63.200 0.062 0.000 1.028 53 S HN 1.174 nan 8.310 nan 0.000 0.489 54 L N 4.144 125.463 121.223 0.159 0.000 2.525 54 L HA 0.107 4.447 4.340 -0.000 0.000 0.278 54 L C -0.098 176.852 176.870 0.133 0.000 1.218 54 L CA 0.166 54.932 54.840 -0.123 0.000 0.878 54 L CB 0.101 42.095 42.059 -0.108 0.000 1.127 54 L HN 0.747 nan 8.230 nan 0.000 0.492 55 W N 6.990 128.280 121.300 -0.016 0.000 2.446 55 W HA 0.448 5.108 4.660 0.000 0.000 0.316 55 W C -0.586 175.977 176.519 0.072 0.000 1.376 55 W CA -0.349 57.026 57.345 0.050 0.000 1.300 55 W CB 0.618 30.083 29.460 0.008 0.000 1.351 55 W HN 0.745 nan 8.180 nan 0.000 0.530 56 A N 5.081 127.826 122.820 -0.126 0.000 2.337 56 A HA 0.515 4.834 4.320 -0.000 0.000 0.329 56 A C -1.475 176.027 177.584 -0.136 0.000 1.146 56 A CA -0.556 51.286 52.037 -0.324 0.000 0.800 56 A CB 1.646 20.199 19.000 -0.745 0.000 1.220 56 A HN 0.615 nan 8.150 nan 0.000 0.472 57 D N 0.461 120.904 120.400 0.072 0.000 2.857 57 D HA 0.587 5.227 4.640 -0.000 0.000 0.227 57 D C 0.613 177.095 176.300 0.302 0.000 1.192 57 D CA 0.164 54.251 54.000 0.145 0.000 0.857 57 D CB 1.950 42.776 40.800 0.045 0.000 1.645 57 D HN 0.484 nan 8.370 nan 0.000 0.482 58 A N 2.545 125.511 122.820 0.242 0.000 2.016 58 A HA 0.025 4.345 4.320 -0.000 0.000 0.217 58 A C 1.067 178.773 177.584 0.203 0.000 1.162 58 A CA 1.474 53.644 52.037 0.221 0.000 0.662 58 A CB -0.089 18.983 19.000 0.120 0.000 0.812 58 A HN 0.668 nan 8.150 nan 0.000 0.450 59 D N -3.964 116.451 120.400 0.025 0.000 2.540 59 D HA 0.081 4.721 4.640 -0.000 0.000 0.229 59 D C 0.283 176.308 176.300 -0.458 0.000 1.250 59 D CA 0.062 53.997 54.000 -0.108 0.000 0.817 59 D CB -0.684 40.070 40.800 -0.078 0.000 1.060 59 D HN 0.087 nan 8.370 nan 0.000 0.508 60 N N 0.259 118.583 118.700 -0.628 0.000 2.782 60 N HA -0.192 4.547 4.740 -0.000 0.000 0.251 60 N C -1.164 174.089 175.510 -0.429 0.000 1.101 60 N CA 0.756 53.400 53.050 -0.677 0.000 0.764 60 N CB -1.109 36.680 38.487 -1.164 0.000 1.122 60 N HN 0.557 nan 8.380 nan 0.000 0.561 61 Q N -0.395 119.085 119.800 -0.533 0.000 2.333 61 Q HA 0.404 4.744 4.340 -0.000 0.000 0.268 61 Q C -0.794 174.923 176.000 -0.472 0.000 1.007 61 Q CA -0.409 55.234 55.803 -0.268 0.000 0.810 61 Q CB 0.779 29.535 28.738 0.030 0.000 1.264 61 Q HN 0.226 nan 8.270 nan 0.000 0.452 62 F N 2.255 121.950 119.950 -0.424 0.000 2.389 62 F HA 0.320 4.847 4.527 -0.000 0.000 0.327 62 F C -0.080 175.462 175.800 -0.429 0.000 1.204 62 F CA -0.348 57.470 58.000 -0.303 0.000 1.209 62 F CB 0.301 39.116 39.000 -0.308 0.000 1.460 62 F HN 0.550 nan 8.300 nan 0.000 0.537 63 F N 0.596 120.605 119.950 0.098 0.000 2.653 63 F HA 0.426 4.952 4.527 -0.000 0.000 0.304 63 F C 1.381 177.233 175.800 0.087 0.000 1.092 63 F CA -0.499 57.544 58.000 0.072 0.000 1.279 63 F CB -0.189 38.831 39.000 0.032 0.000 1.044 63 F HN 0.210 nan 8.300 nan 0.000 0.564 64 A N 0.282 123.251 122.820 0.249 0.000 2.371 64 A HA 0.356 4.676 4.320 -0.000 0.000 0.257 64 A C 1.564 179.290 177.584 0.238 0.000 1.089 64 A CA 0.362 52.538 52.037 0.232 0.000 0.794 64 A CB 0.254 19.399 19.000 0.242 0.000 1.029 64 A HN 0.343 nan 8.150 nan 0.000 0.488 65 S N 1.007 116.840 115.700 0.222 0.000 2.399 65 S HA -0.242 4.228 4.470 -0.000 0.000 0.231 65 S C 1.641 176.418 174.600 0.294 0.000 1.022 65 S CA 1.746 60.075 58.200 0.215 0.000 0.983 65 S CB -0.721 62.590 63.200 0.185 0.000 0.803 65 S HN 0.818 nan 8.310 nan 0.000 0.480 66 Y N 2.786 123.228 120.300 0.236 0.000 2.333 66 Y HA -0.075 4.475 4.550 -0.000 0.000 0.290 66 Y C 1.385 177.582 175.900 0.495 0.000 1.144 66 Y CA 1.581 59.891 58.100 0.349 0.000 1.228 66 Y CB -0.336 38.271 38.460 0.245 0.000 0.985 66 Y HN 0.242 nan 8.280 nan 0.000 0.542 67 D N -0.464 120.193 120.400 0.428 0.000 2.277 67 D HA -0.041 4.599 4.640 -0.000 0.000 0.208 67 D C 2.239 178.482 176.300 -0.095 0.000 0.962 67 D CA 0.951 55.091 54.000 0.234 0.000 0.865 67 D CB -0.379 40.590 40.800 0.281 0.000 0.939 67 D HN 0.437 nan 8.370 nan 0.000 0.510 68 A N 1.865 124.671 122.820 -0.023 0.000 1.908 68 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 68 A C -0.222 177.236 177.584 -0.211 0.000 1.181 68 A CA 1.363 53.338 52.037 -0.103 0.000 0.627 68 A CB -1.429 17.563 19.000 -0.013 0.000 0.818 68 A HN 0.202 nan 8.150 nan 0.000 0.445 69 P HA -0.007 nan 4.420 nan 0.000 0.219 69 P C 1.582 178.618 177.300 -0.440 0.000 1.150 69 P CA 1.658 64.563 63.100 -0.326 0.000 0.814 69 P CB -0.083 31.386 31.700 -0.385 0.000 0.787 70 A N -0.446 122.014 122.820 -0.600 0.000 1.929 70 A HA -0.098 4.222 4.320 -0.000 0.000 0.216 70 A C 2.305 179.523 177.584 -0.610 0.000 1.176 70 A CA 1.383 52.972 52.037 -0.745 0.000 0.628 70 A CB -1.651 16.401 19.000 -1.581 0.000 0.816 70 A HN -0.005 nan 8.150 nan 0.000 0.444 71 V N 0.750 120.317 119.914 -0.578 0.000 2.287 71 V HA -0.276 3.843 4.120 -0.000 0.000 0.248 71 V C 2.172 178.040 176.094 -0.377 0.000 1.053 71 V CA 2.477 64.484 62.300 -0.489 0.000 1.027 71 V CB -0.731 30.835 31.823 -0.428 0.000 0.646 71 V HN 0.494 nan 8.190 nan 0.000 0.447 72 D N -0.169 120.003 120.400 -0.379 0.000 2.183 72 D HA -0.024 4.615 4.640 -0.000 0.000 0.203 72 D C 2.200 178.323 176.300 -0.295 0.000 0.969 72 D CA 1.400 55.141 54.000 -0.432 0.000 0.842 72 D CB -0.254 40.381 40.800 -0.275 0.000 0.957 72 D HN 0.421 nan 8.370 nan 0.000 0.484 73 A N 0.194 122.841 122.820 -0.289 0.000 1.902 73 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 73 A C 2.040 179.605 177.584 -0.031 0.000 1.181 73 A CA 1.772 53.676 52.037 -0.223 0.000 0.623 73 A CB -0.781 18.047 19.000 -0.286 0.000 0.818 73 A HN 0.270 nan 8.150 nan 0.000 0.443 74 H N -2.523 116.434 119.070 -0.189 0.000 2.357 74 H HA -0.127 4.429 4.556 -0.000 0.000 0.301 74 H C 1.823 177.088 175.328 -0.104 0.000 1.082 74 H CA 2.098 58.059 56.048 -0.145 0.000 1.342 74 H CB -0.349 29.260 29.762 -0.256 0.000 1.389 74 H HN 0.569 nan 8.280 nan 0.000 0.511 75 Y N -0.618 119.537 120.300 -0.241 0.000 2.220 75 Y HA -0.223 4.327 4.550 -0.000 0.000 0.291 75 Y C 1.477 177.281 175.900 -0.161 0.000 1.129 75 Y CA 1.425 59.353 58.100 -0.285 0.000 1.161 75 Y CB -0.268 37.937 38.460 -0.426 0.000 0.997 75 Y HN 0.213 nan 8.280 nan 0.000 0.522 76 Y N -0.539 119.817 120.300 0.092 0.000 2.395 76 Y HA 0.026 4.576 4.550 -0.000 0.000 0.293 76 Y C 2.489 178.402 175.900 0.022 0.000 1.123 76 Y CA 0.365 58.498 58.100 0.056 0.000 1.227 76 Y CB -1.218 37.293 38.460 0.085 0.000 1.012 76 Y HN 0.232 nan 8.280 nan 0.000 0.552 77 A N 0.098 123.004 122.820 0.143 0.000 1.930 77 A HA -0.069 4.251 4.320 -0.000 0.000 0.217 77 A C 2.634 180.254 177.584 0.060 0.000 1.175 77 A CA 1.669 53.781 52.037 0.125 0.000 0.627 77 A CB -1.322 17.741 19.000 0.105 0.000 0.815 77 A HN 0.434 nan 8.150 nan 0.000 0.443 78 G N -0.483 108.260 108.800 -0.095 0.000 2.418 78 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.217 78 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.217 78 G C 1.500 176.397 174.900 -0.006 0.000 1.158 78 G CA 1.205 46.227 45.100 -0.129 0.000 0.771 78 G HN 0.305 nan 8.290 nan 0.000 0.545 79 V N 1.120 121.010 119.914 -0.039 0.000 2.332 79 V HA -0.199 3.921 4.120 -0.000 0.000 0.248 79 V C 3.161 179.370 176.094 0.191 0.000 1.055 79 V CA 2.380 64.738 62.300 0.098 0.000 1.038 79 V CB -0.970 30.944 31.823 0.151 0.000 0.651 79 V HN 0.393 nan 8.190 nan 0.000 0.450 80 T N -0.938 113.731 114.554 0.190 0.000 2.746 80 T HA -0.231 4.119 4.350 -0.000 0.000 0.267 80 T C 1.744 176.625 174.700 0.301 0.000 1.039 80 T CA 1.996 64.232 62.100 0.227 0.000 1.142 80 T CB -0.406 68.606 68.868 0.239 0.000 0.866 80 T HN 0.582 nan 8.240 nan 0.000 0.444 81 Y N 2.516 122.899 120.300 0.139 0.000 2.128 81 Y HA -0.226 4.324 4.550 -0.000 0.000 0.284 81 Y C 1.965 177.907 175.900 0.071 0.000 1.154 81 Y CA 1.672 59.834 58.100 0.104 0.000 1.149 81 Y CB -0.454 38.024 38.460 0.029 0.000 0.976 81 Y HN 0.136 nan 8.280 nan 0.000 0.505 82 D N -0.922 119.627 120.400 0.248 0.000 2.117 82 D HA -0.234 4.405 4.640 -0.000 0.000 0.197 82 D C 1.925 178.158 176.300 -0.112 0.000 0.987 82 D CA 1.718 55.797 54.000 0.131 0.000 0.829 82 D CB -0.915 40.023 40.800 0.229 0.000 0.961 82 D HN 0.544 nan 8.370 nan 0.000 0.460 83 Y N 0.376 120.444 120.300 -0.387 0.000 2.097 83 Y HA -0.317 4.233 4.550 -0.000 0.000 0.282 83 Y C 2.073 177.641 175.900 -0.552 0.000 1.152 83 Y CA 1.597 59.189 58.100 -0.846 0.000 1.136 83 Y CB -0.666 37.297 38.460 -0.829 0.000 0.975 83 Y HN -0.047 nan 8.280 nan 0.000 0.498 84 Y N 0.737 120.829 120.300 -0.347 0.000 2.293 84 Y HA -0.179 4.371 4.550 -0.000 0.000 0.291 84 Y C 2.668 178.287 175.900 -0.468 0.000 1.137 84 Y CA 1.998 59.853 58.100 -0.407 0.000 1.202 84 Y CB -0.429 37.889 38.460 -0.236 0.000 0.990 84 Y HN 0.156 nan 8.280 nan 0.000 0.537 85 K N 0.036 120.234 120.400 -0.336 0.000 2.031 85 K HA -0.143 4.177 4.320 -0.000 0.000 0.205 85 K C 1.632 178.067 176.600 -0.275 0.000 1.049 85 K CA 1.500 57.593 56.287 -0.325 0.000 0.939 85 K CB -0.063 32.216 32.500 -0.368 0.000 0.717 85 K HN 0.219 nan 8.250 nan 0.000 0.438 86 N N 0.324 118.853 118.700 -0.285 0.000 2.250 86 N HA -0.094 4.646 4.740 -0.000 0.000 0.181 86 N C 1.801 177.107 175.510 -0.340 0.000 1.017 86 N CA 1.076 53.990 53.050 -0.227 0.000 0.866 86 N CB 0.091 38.516 38.487 -0.104 0.000 0.985 86 N HN 0.044 nan 8.380 nan 0.000 0.429 87 V N 0.314 119.858 119.914 -0.617 0.000 2.500 87 V HA -0.034 4.086 4.120 -0.000 0.000 0.243 87 V C 1.201 176.766 176.094 -0.882 0.000 1.039 87 V CA 1.122 62.928 62.300 -0.824 0.000 1.053 87 V CB -0.248 30.793 31.823 -1.304 0.000 0.695 87 V HN 0.340 nan 8.190 nan 0.000 0.463 88 H N -0.987 117.730 119.070 -0.587 0.000 2.893 88 H HA 0.290 4.846 4.556 -0.000 0.000 0.270 88 H C 0.711 175.801 175.328 -0.396 0.000 1.095 88 H CA -0.028 55.654 56.048 -0.610 0.000 1.186 88 H CB 0.018 29.093 29.762 -1.144 0.000 1.562 88 H HN 0.427 nan 8.280 nan 0.000 0.536 89 N N 1.364 119.929 118.700 -0.226 0.000 2.727 89 N HA -0.208 4.531 4.740 -0.000 0.000 0.249 89 N C -0.204 175.240 175.510 -0.110 0.000 1.048 89 N CA 0.276 53.239 53.050 -0.145 0.000 0.714 89 N CB -0.490 37.941 38.487 -0.093 0.000 0.959 89 N HN 0.343 nan 8.380 nan 0.000 0.544 90 R N 0.830 121.248 120.500 -0.136 0.000 2.437 90 R HA 0.423 4.763 4.340 -0.000 0.000 0.310 90 R C -0.752 175.421 176.300 -0.212 0.000 0.955 90 R CA -0.677 55.358 56.100 -0.108 0.000 0.851 90 R CB 0.704 30.980 30.300 -0.040 0.000 1.161 90 R HN 0.162 nan 8.270 nan 0.000 0.446 91 L N 4.277 125.383 121.223 -0.195 0.000 2.282 91 L HA 0.236 4.576 4.340 -0.000 0.000 0.287 91 L C 0.451 177.181 176.870 -0.234 0.000 1.075 91 L CA 0.032 54.732 54.840 -0.234 0.000 0.839 91 L CB 0.975 42.971 42.059 -0.105 0.000 1.219 91 L HN 0.960 nan 8.230 nan 0.000 0.434 92 S N 1.857 117.374 115.700 -0.305 0.000 3.585 92 S HA -0.294 4.176 4.470 -0.000 0.000 0.638 92 S C 0.826 175.223 174.600 -0.339 0.000 2.340 92 S CA 1.119 59.191 58.200 -0.213 0.000 2.517 92 S CB -0.385 62.709 63.200 -0.176 0.000 0.329 92 S HN 0.713 nan 8.310 nan 0.000 1.795 93 Y N 0.913 121.050 120.300 -0.272 0.000 2.395 93 Y HA 0.181 4.731 4.550 -0.000 0.000 0.293 93 Y C 1.881 177.504 175.900 -0.461 0.000 1.123 93 Y CA 1.289 59.153 58.100 -0.394 0.000 1.227 93 Y CB -0.604 37.613 38.460 -0.404 0.000 1.012 93 Y HN 0.618 nan 8.280 nan 0.000 0.552 94 D N -0.551 119.385 120.400 -0.774 0.000 2.354 94 D HA 0.132 4.772 4.640 -0.000 0.000 0.209 94 D C 1.851 177.957 176.300 -0.323 0.000 1.015 94 D CA 0.673 54.237 54.000 -0.726 0.000 0.867 94 D CB -0.169 40.080 40.800 -0.919 0.000 0.933 94 D HN 0.509 nan 8.370 nan 0.000 0.520 95 G N 0.594 109.221 108.800 -0.289 0.000 2.157 95 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.248 95 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.248 95 G C 0.465 175.279 174.900 -0.143 0.000 0.979 95 G CA 0.150 45.149 45.100 -0.170 0.000 0.650 95 G HN 0.395 nan 8.290 nan 0.000 0.529 96 N N 0.483 119.074 118.700 -0.182 0.000 2.365 96 N HA 0.155 4.895 4.740 -0.000 0.000 0.257 96 N C 0.585 176.023 175.510 -0.120 0.000 1.287 96 N CA 0.168 53.145 53.050 -0.121 0.000 0.882 96 N CB 0.004 38.431 38.487 -0.101 0.000 1.250 96 N HN 0.569 nan 8.380 nan 0.000 0.507 97 N N 0.401 119.022 118.700 -0.131 0.000 2.754 97 N HA -0.183 4.556 4.740 -0.000 0.000 0.248 97 N C -0.209 175.238 175.510 -0.105 0.000 1.093 97 N CA 0.261 53.279 53.050 -0.054 0.000 0.699 97 N CB -0.552 37.944 38.487 0.015 0.000 1.016 97 N HN 0.325 nan 8.380 nan 0.000 0.552 98 A N 0.358 123.006 122.820 -0.287 0.000 2.531 98 A HA 0.508 4.828 4.320 -0.000 0.000 0.236 98 A C 1.004 178.519 177.584 -0.115 0.000 1.062 98 A CA 0.507 52.368 52.037 -0.293 0.000 0.760 98 A CB 0.324 18.905 19.000 -0.698 0.000 0.995 98 A HN 0.521 nan 8.150 nan 0.000 0.501 99 A N 2.141 125.009 122.820 0.081 0.000 2.498 99 A HA 0.476 4.795 4.320 -0.000 0.000 0.239 99 A C 0.089 177.905 177.584 0.386 0.000 1.068 99 A CA 0.056 52.248 52.037 0.260 0.000 0.766 99 A CB -0.172 19.021 19.000 0.322 0.000 1.003 99 A HN 0.739 nan 8.150 nan 0.000 0.497 100 I N 2.485 123.308 120.570 0.421 0.000 2.339 100 I HA 0.327 4.497 4.170 -0.000 0.000 0.290 100 I C 0.400 176.801 176.117 0.473 0.000 0.994 100 I CA -0.042 61.543 61.300 0.476 0.000 1.191 100 I CB 1.184 39.401 38.000 0.362 0.000 1.343 100 I HN 0.673 nan 8.210 nan 0.000 0.458 101 R N 4.154 124.917 120.500 0.439 0.000 2.562 101 R HA 0.700 5.040 4.340 -0.000 0.000 0.298 101 R C -1.038 175.471 176.300 0.348 0.000 0.961 101 R CA -0.596 55.769 56.100 0.441 0.000 0.881 101 R CB 2.300 32.769 30.300 0.282 0.000 1.159 101 R HN 0.523 nan 8.270 nan 0.000 0.450 102 S N 0.452 116.401 115.700 0.415 0.000 2.541 102 S HA 0.484 4.953 4.470 -0.000 0.000 0.280 102 S C -1.038 173.777 174.600 0.358 0.000 1.112 102 S CA -0.753 57.645 58.200 0.330 0.000 0.925 102 S CB 2.241 65.692 63.200 0.418 0.000 1.067 102 S HN 0.463 nan 8.310 nan 0.000 0.479 103 S N 1.554 117.388 115.700 0.222 0.000 2.500 103 S HA 0.762 5.232 4.470 -0.000 0.000 0.301 103 S C -0.127 174.624 174.600 0.253 0.000 1.092 103 S CA -0.760 57.589 58.200 0.248 0.000 1.030 103 S CB 1.479 64.751 63.200 0.120 0.000 1.031 103 S HN 0.693 nan 8.310 nan 0.000 0.483 104 V N -0.036 120.025 119.914 0.244 0.000 3.166 104 V HA 0.673 4.793 4.120 -0.000 0.000 0.317 104 V C -0.123 176.058 176.094 0.145 0.000 1.136 104 V CA -0.821 61.551 62.300 0.121 0.000 1.035 104 V CB 0.750 32.486 31.823 -0.145 0.000 1.110 104 V HN 0.989 nan 8.190 nan 0.000 0.450 105 H N -1.305 117.878 119.070 0.188 0.000 2.770 105 H HA -0.207 4.349 4.556 0.000 0.000 0.309 105 H C -0.646 174.832 175.328 0.250 0.000 1.206 105 H CA 1.167 57.317 56.048 0.169 0.000 1.147 105 H CB -1.675 28.034 29.762 -0.089 0.000 1.422 105 H HN 0.944 nan 8.280 nan 0.000 0.420 106 Y N 1.079 121.518 120.300 0.231 0.000 2.393 106 Y HA 0.369 4.919 4.550 0.000 0.000 0.338 106 Y C 1.050 177.041 175.900 0.151 0.000 1.029 106 Y CA 0.977 59.159 58.100 0.137 0.000 1.239 106 Y CB 0.724 39.203 38.460 0.032 0.000 1.170 106 Y HN 0.537 nan 8.280 nan 0.000 0.515 107 S N 3.644 119.138 115.700 -0.343 0.000 3.443 107 S HA -0.250 4.220 4.470 -0.000 0.000 0.635 107 S C -1.005 173.642 174.600 0.079 0.000 2.555 107 S CA 0.768 58.811 58.200 -0.261 0.000 2.778 107 S CB -0.642 62.233 63.200 -0.543 0.000 0.331 107 S HN 0.878 nan 8.310 nan 0.000 1.765 108 Q N 0.280 120.116 119.800 0.060 0.000 2.330 108 Q HA 0.513 4.852 4.340 -0.000 0.000 0.269 108 Q C 0.551 176.621 176.000 0.117 0.000 1.022 108 Q CA -0.060 55.778 55.803 0.058 0.000 0.796 108 Q CB 1.552 30.270 28.738 -0.033 0.000 1.271 108 Q HN 1.754 nan 8.270 nan 0.000 0.450 109 G N 2.087 110.969 108.800 0.137 0.000 2.305 109 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.287 109 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.287 109 G C -0.651 174.376 174.900 0.213 0.000 1.036 109 G CA 0.343 45.532 45.100 0.150 0.000 0.887 109 G HN 0.620 nan 8.290 nan 0.000 0.505 110 Y N 1.035 121.415 120.300 0.134 0.000 2.404 110 Y HA 0.449 4.999 4.550 -0.000 0.000 0.344 110 Y C 0.596 176.578 175.900 0.137 0.000 0.995 110 Y CA -1.371 56.821 58.100 0.152 0.000 1.201 110 Y CB 0.605 39.194 38.460 0.215 0.000 1.151 110 Y HN 0.135 nan 8.280 nan 0.000 0.517 111 N N 5.875 124.381 118.700 -0.323 0.000 3.091 111 N HA 0.055 4.794 4.740 -0.000 0.000 0.301 111 N C -0.867 174.260 175.510 -0.637 0.000 1.325 111 N CA 0.173 53.046 53.050 -0.295 0.000 1.143 111 N CB -0.557 37.977 38.487 0.078 0.000 1.450 111 N HN 0.619 nan 8.380 nan 0.000 0.542 112 N N -0.220 118.063 118.700 -0.695 0.000 3.227 112 N HA 0.603 5.342 4.740 -0.000 0.000 0.241 112 N C -1.946 173.544 175.510 -0.033 0.000 1.480 112 N CA -0.473 52.311 53.050 -0.443 0.000 0.886 112 N CB 1.469 39.722 38.487 -0.389 0.000 1.406 112 N HN 0.076 nan 8.380 nan 0.000 0.514 113 A N 0.453 123.316 122.820 0.071 0.000 2.549 113 A HA 0.809 5.129 4.320 -0.000 0.000 0.297 113 A C -1.750 175.929 177.584 0.159 0.000 1.061 113 A CA -0.530 51.530 52.037 0.039 0.000 0.690 113 A CB 0.657 19.653 19.000 -0.006 0.000 1.287 113 A HN 0.673 nan 8.150 nan 0.000 0.402 114 F N -1.294 118.577 119.950 -0.131 0.000 2.693 114 F HA 0.694 5.221 4.527 -0.001 0.000 0.309 114 F C -1.103 174.686 175.800 -0.018 0.000 1.129 114 F CA -1.417 56.576 58.000 -0.013 0.000 0.948 114 F CB 1.019 40.005 39.000 -0.024 0.000 1.315 114 F HN 0.790 nan 8.300 nan 0.000 0.447 115 W N 5.056 126.417 121.300 0.102 0.000 2.338 115 W HA 0.289 4.949 4.660 0.000 0.000 0.307 115 W C -0.429 176.147 176.519 0.095 0.000 1.167 115 W CA -0.467 56.886 57.345 0.013 0.000 1.208 115 W CB 1.596 31.108 29.460 0.087 0.000 1.228 115 W HN 0.862 nan 8.180 nan 0.000 0.499 116 N N 4.103 122.451 118.700 -0.587 0.000 2.235 116 N HA 0.115 4.855 4.740 -0.000 0.000 0.209 116 N C 1.083 176.226 175.510 -0.612 0.000 1.122 116 N CA 0.536 53.370 53.050 -0.360 0.000 0.845 116 N CB 0.304 38.677 38.487 -0.190 0.000 1.004 116 N HN 0.787 nan 8.380 nan 0.000 0.499 117 G N -0.992 107.089 108.800 -1.197 0.000 2.234 117 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.235 117 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.235 117 G C 0.777 175.294 174.900 -0.637 0.000 0.997 117 G CA 0.402 45.129 45.100 -0.622 0.000 0.623 117 G HN 0.438 nan 8.290 nan 0.000 0.514 118 S N -0.159 114.951 115.700 -0.984 0.000 2.691 118 S HA 0.398 4.868 4.470 -0.000 0.000 0.258 118 S C 0.279 174.431 174.600 -0.747 0.000 1.078 118 S CA 0.915 58.766 58.200 -0.581 0.000 1.000 118 S CB 0.989 64.008 63.200 -0.300 0.000 0.942 118 S HN 1.086 nan 8.310 nan 0.000 0.521 119 E N -0.148 119.405 120.200 -1.078 0.000 2.439 119 E HA 0.478 4.827 4.350 -0.000 0.000 0.279 119 E C -1.433 174.928 176.600 -0.397 0.000 1.077 119 E CA -1.001 55.101 56.400 -0.496 0.000 0.849 119 E CB 0.599 30.137 29.700 -0.270 0.000 1.408 119 E HN -0.139 nan 8.360 nan 0.000 0.457 120 M N 1.350 120.929 119.600 -0.035 0.000 2.314 120 M HA 0.464 4.944 4.480 -0.000 0.000 0.342 120 M C -0.824 175.218 176.300 -0.430 0.000 1.171 120 M CA -0.893 54.318 55.300 -0.150 0.000 1.098 120 M CB 1.368 33.974 32.600 0.010 0.000 1.559 120 M HN 0.516 nan 8.290 nan 0.000 0.459 121 V N 3.905 123.316 119.914 -0.838 0.000 2.577 121 V HA 0.462 4.582 4.120 -0.000 0.000 0.303 121 V C -1.505 174.064 176.094 -0.875 0.000 1.042 121 V CA -0.740 61.006 62.300 -0.923 0.000 0.872 121 V CB 1.896 32.757 31.823 -1.604 0.000 0.998 121 V HN 0.715 nan 8.190 nan 0.000 0.423 122 Y N 1.832 122.020 120.300 -0.187 0.000 2.425 122 Y HA 0.744 5.294 4.550 -0.000 0.000 0.344 122 Y C 0.771 176.760 175.900 0.148 0.000 0.969 122 Y CA -0.465 57.623 58.100 -0.019 0.000 1.052 122 Y CB 2.341 40.795 38.460 -0.011 0.000 1.215 122 Y HN 0.758 nan 8.280 nan 0.000 0.451 123 G N 0.801 109.857 108.800 0.427 0.000 2.528 123 G HA2 0.177 4.137 3.960 -0.000 0.000 0.289 123 G HA3 0.177 4.137 3.960 -0.000 0.000 0.289 123 G C -0.025 175.063 174.900 0.313 0.000 1.192 123 G CA -0.484 44.921 45.100 0.508 0.000 0.921 123 G HN 0.673 nan 8.290 nan 0.000 0.512 124 D N -0.386 120.205 120.400 0.318 0.000 2.350 124 D HA 0.236 4.876 4.640 -0.000 0.000 0.213 124 D C 1.569 177.999 176.300 0.216 0.000 1.031 124 D CA 1.246 55.401 54.000 0.258 0.000 0.861 124 D CB 0.349 41.353 40.800 0.340 0.000 0.926 124 D HN 0.903 nan 8.370 nan 0.000 0.520 125 G N 2.101 111.024 108.800 0.205 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 0.143 175.154 174.900 0.186 0.000 1.390 125 G CA 0.030 45.257 45.100 0.212 0.000 0.850 125 G HN 0.181 nan 8.290 nan 0.000 0.557 126 D N -0.846 119.656 120.400 0.170 0.000 2.349 126 D HA 0.400 5.040 4.640 -0.000 0.000 0.214 126 D C 1.863 178.216 176.300 0.088 0.000 1.063 126 D CA 1.189 55.258 54.000 0.114 0.000 0.847 126 D CB -0.048 40.808 40.800 0.094 0.000 0.933 126 D HN 2.212 nan 8.370 nan 0.000 0.513 127 G N -0.181 108.679 108.800 0.101 0.000 2.199 127 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.254 127 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.254 127 G C 1.018 175.933 174.900 0.025 0.000 0.982 127 G CA 0.494 45.636 45.100 0.070 0.000 0.632 127 G HN 0.409 nan 8.290 nan 0.000 0.529 128 Q N -1.289 118.514 119.800 0.006 0.000 2.581 128 Q HA 0.097 4.437 4.340 -0.000 0.000 0.222 128 Q C 2.547 178.465 176.000 -0.137 0.000 0.904 128 Q CA 1.151 56.922 55.803 -0.053 0.000 0.923 128 Q CB 0.202 28.918 28.738 -0.037 0.000 1.117 128 Q HN 0.455 nan 8.270 nan 0.000 0.618 129 T N 0.309 114.794 114.554 -0.115 0.000 2.851 129 T HA 0.077 4.427 4.350 -0.000 0.000 0.262 129 T C 0.076 174.504 174.700 -0.453 0.000 1.043 129 T CA 1.032 62.965 62.100 -0.277 0.000 1.140 129 T CB 0.082 68.913 68.868 -0.061 0.000 0.872 129 T HN -0.062 nan 8.240 nan 0.000 0.446 130 F N -0.171 119.775 119.950 -0.007 0.000 2.626 130 F HA 0.581 5.108 4.527 -0.000 0.000 0.311 130 F C -0.315 175.511 175.800 0.043 0.000 1.088 130 F CA -1.834 56.192 58.000 0.044 0.000 0.949 130 F CB 1.543 40.593 39.000 0.083 0.000 1.322 130 F HN -0.047 nan 8.300 nan 0.000 0.461 131 I N -0.844 119.899 120.570 0.289 0.000 3.076 131 I HA 0.681 4.851 4.170 -0.000 0.000 0.313 131 I C -2.712 173.525 176.117 0.200 0.000 1.053 131 I CA -2.983 58.431 61.300 0.191 0.000 1.048 131 I CB 1.384 39.460 38.000 0.126 0.000 1.264 131 I HN 0.218 nan 8.210 nan 0.000 0.498 132 P HA 0.001 nan 4.420 nan 0.000 0.258 132 P C 0.250 177.600 177.300 0.083 0.000 1.172 132 P CA 0.315 63.477 63.100 0.104 0.000 0.762 132 P CB 0.330 32.060 31.700 0.050 0.000 0.764 133 L N 3.174 124.451 121.223 0.090 0.000 2.376 133 L HA -0.137 4.202 4.340 -0.000 0.000 0.219 133 L C 2.106 179.020 176.870 0.074 0.000 1.133 133 L CA 1.679 56.578 54.840 0.099 0.000 0.816 133 L CB -0.934 41.166 42.059 0.070 0.000 0.933 133 L HN 0.362 nan 8.230 nan 0.000 0.449 134 S N -1.359 114.256 115.700 -0.143 0.000 2.555 134 S HA -0.014 4.456 4.470 -0.000 0.000 0.230 134 S C 1.957 176.540 174.600 -0.030 0.000 0.978 134 S CA 0.505 58.485 58.200 -0.368 0.000 0.934 134 S CB -0.645 62.062 63.200 -0.823 0.000 0.766 134 S HN 0.387 nan 8.310 nan 0.000 0.533 135 G N 1.053 109.872 108.800 0.033 0.000 2.679 135 G HA2 0.351 4.311 3.960 -0.000 0.000 0.212 135 G HA3 0.351 4.311 3.960 -0.000 0.000 0.212 135 G C 0.513 175.491 174.900 0.130 0.000 1.137 135 G CA 0.122 45.298 45.100 0.127 0.000 0.787 135 G HN 0.670 nan 8.290 nan 0.000 0.534 136 G N -0.019 108.817 108.800 0.060 0.000 2.377 136 G HA2 0.425 4.385 3.960 -0.000 0.000 0.316 136 G HA3 0.425 4.385 3.960 -0.000 0.000 0.316 136 G C 0.689 175.488 174.900 -0.169 0.000 1.115 136 G CA -0.677 44.405 45.100 -0.030 0.000 0.952 136 G HN 0.140 nan 8.290 nan 0.000 0.441 137 I N 1.945 122.249 120.570 -0.443 0.000 2.361 137 I HA -0.147 4.023 4.170 -0.000 0.000 0.251 137 I C 2.192 178.166 176.117 -0.238 0.000 1.133 137 I CA 1.681 62.605 61.300 -0.627 0.000 1.413 137 I CB 0.217 37.708 38.000 -0.848 0.000 1.073 137 I HN 0.590 nan 8.210 nan 0.000 0.424 138 D N 0.161 120.469 120.400 -0.153 0.000 2.224 138 D HA -0.146 4.493 4.640 -0.000 0.000 0.205 138 D C 2.043 178.364 176.300 0.034 0.000 0.965 138 D CA 1.026 54.989 54.000 -0.061 0.000 0.852 138 D CB -0.831 39.927 40.800 -0.069 0.000 0.947 138 D HN 0.283 nan 8.370 nan 0.000 0.494 139 V N 0.588 120.523 119.914 0.036 0.000 2.307 139 V HA -0.185 3.934 4.120 -0.000 0.000 0.245 139 V C 2.791 179.007 176.094 0.204 0.000 1.045 139 V CA 1.136 63.495 62.300 0.098 0.000 1.024 139 V CB -0.297 31.587 31.823 0.100 0.000 0.651 139 V HN 0.125 nan 8.190 nan 0.000 0.449 140 V N 0.334 120.367 119.914 0.198 0.000 2.343 140 V HA -0.235 3.885 4.120 -0.000 0.000 0.247 140 V C 2.640 178.868 176.094 0.223 0.000 1.051 140 V CA 2.122 64.597 62.300 0.291 0.000 1.036 140 V CB -0.970 31.006 31.823 0.255 0.000 0.654 140 V HN 0.559 nan 8.190 nan 0.000 0.451 141 A N -0.971 121.934 122.820 0.143 0.000 2.016 141 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 141 A C 2.047 179.715 177.584 0.140 0.000 1.162 141 A CA 1.713 53.826 52.037 0.128 0.000 0.662 141 A CB -0.772 18.253 19.000 0.042 0.000 0.812 141 A HN 0.776 nan 8.150 nan 0.000 0.450 142 H N -0.325 118.775 119.070 0.050 0.000 2.321 142 H HA -0.094 4.462 4.556 -0.000 0.000 0.300 142 H C 1.914 177.232 175.328 -0.017 0.000 1.087 142 H CA 1.826 57.883 56.048 0.015 0.000 1.319 142 H CB 0.151 29.940 29.762 0.044 0.000 1.379 142 H HN 0.342 nan 8.280 nan 0.000 0.501 143 E N 0.531 120.913 120.200 0.305 0.000 2.107 143 E HA -0.101 4.248 4.350 -0.000 0.000 0.191 143 E C 2.490 179.151 176.600 0.101 0.000 0.982 143 E CA 0.666 57.255 56.400 0.315 0.000 0.809 143 E CB -0.139 29.745 29.700 0.307 0.000 0.756 143 E HN 0.552 nan 8.360 nan 0.000 0.459 144 L N 0.750 122.001 121.223 0.046 0.000 2.201 144 L HA -0.102 4.238 4.340 -0.000 0.000 0.212 144 L C 2.272 178.992 176.870 -0.250 0.000 1.105 144 L CA 0.986 55.751 54.840 -0.126 0.000 0.775 144 L CB -0.338 41.737 42.059 0.026 0.000 0.913 144 L HN 0.075 nan 8.230 nan 0.000 0.440 145 T N -2.190 112.277 114.554 -0.144 0.000 2.962 145 T HA -0.138 4.212 4.350 -0.000 0.000 0.270 145 T C 1.732 176.272 174.700 -0.267 0.000 1.088 145 T CA 0.738 62.733 62.100 -0.175 0.000 1.127 145 T CB -0.248 68.596 68.868 -0.039 0.000 0.883 145 T HN 0.338 nan 8.240 nan 0.000 0.493 146 H N 1.061 120.006 119.070 -0.208 0.000 2.387 146 H HA 0.113 4.669 4.556 -0.000 0.000 0.299 146 H C 2.550 177.637 175.328 -0.403 0.000 1.090 146 H CA 1.258 57.211 56.048 -0.158 0.000 1.332 146 H CB -0.437 29.376 29.762 0.085 0.000 1.386 146 H HN 0.411 nan 8.280 nan 0.000 0.516 147 A N 0.547 122.860 122.820 -0.845 0.000 1.930 147 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 147 A C 2.825 180.243 177.584 -0.277 0.000 1.175 147 A CA 1.328 52.722 52.037 -1.073 0.000 0.627 147 A CB -0.724 17.053 19.000 -2.038 0.000 0.815 147 A HN 0.205 nan 8.150 nan 0.000 0.443 148 V N -0.229 119.522 119.914 -0.273 0.000 2.295 148 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 148 V C 2.738 178.797 176.094 -0.057 0.000 1.049 148 V CA 2.522 64.719 62.300 -0.170 0.000 1.024 148 V CB -1.340 30.265 31.823 -0.364 0.000 0.648 148 V HN 0.590 nan 8.190 nan 0.000 0.447 149 T N -0.494 114.024 114.554 -0.061 0.000 2.746 149 T HA -0.202 4.148 4.350 -0.000 0.000 0.267 149 T C 1.652 176.374 174.700 0.036 0.000 1.039 149 T CA 1.696 63.790 62.100 -0.010 0.000 1.142 149 T CB -0.418 68.457 68.868 0.010 0.000 0.866 149 T HN 0.451 nan 8.240 nan 0.000 0.444 150 D N 0.161 120.613 120.400 0.086 0.000 2.149 150 D HA -0.061 4.579 4.640 -0.000 0.000 0.198 150 D C 1.395 177.684 176.300 -0.018 0.000 0.990 150 D CA 1.105 55.157 54.000 0.088 0.000 0.839 150 D CB -0.247 40.661 40.800 0.179 0.000 0.948 150 D HN 0.485 nan 8.370 nan 0.000 0.460 151 Y N -0.162 120.164 120.300 0.044 0.000 2.511 151 Y HA 0.044 4.594 4.550 -0.000 0.000 0.279 151 Y C 1.995 177.889 175.900 -0.011 0.000 1.157 151 Y CA 0.710 58.836 58.100 0.043 0.000 1.300 151 Y CB 0.248 38.749 38.460 0.068 0.000 1.052 151 Y HN 0.038 nan 8.280 nan 0.000 0.529 152 T N -4.572 110.021 114.554 0.065 0.000 3.066 152 T HA 0.335 4.685 4.350 -0.000 0.000 0.176 152 T C 2.124 176.806 174.700 -0.032 0.000 0.826 152 T CA 0.354 62.446 62.100 -0.014 0.000 1.280 152 T CB -0.750 68.064 68.868 -0.090 0.000 2.214 152 T HN -0.095 nan 8.240 nan 0.000 0.399 153 A N 1.094 123.888 122.820 -0.044 0.000 1.972 153 A HA 0.391 4.711 4.320 -0.000 0.000 0.219 153 A C 2.150 179.725 177.584 -0.016 0.000 1.169 153 A CA 1.744 53.763 52.037 -0.031 0.000 0.635 153 A CB -1.730 17.256 19.000 -0.023 0.000 0.810 153 A HN 2.066 nan 8.150 nan 0.000 0.446 154 G N -1.244 107.550 108.800 -0.010 0.000 2.246 154 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.273 154 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.273 154 G C -0.003 174.894 174.900 -0.004 0.000 1.055 154 G CA 0.226 45.327 45.100 0.001 0.000 0.851 154 G HN 0.524 nan 8.290 nan 0.000 0.500 155 L N 0.539 121.741 121.223 -0.036 0.000 2.559 155 L HA 0.227 4.567 4.340 -0.000 0.000 0.274 155 L C 1.782 178.592 176.870 -0.099 0.000 1.205 155 L CA -0.127 54.676 54.840 -0.060 0.000 0.907 155 L CB 0.294 42.306 42.059 -0.079 0.000 1.153 155 L HN 0.439 nan 8.230 nan 0.000 0.490 156 I N 0.092 120.648 120.570 -0.022 0.000 2.779 156 I HA 0.032 4.201 4.170 -0.000 0.000 0.285 156 I C -0.367 175.763 176.117 0.020 0.000 1.134 156 I CA -0.332 60.998 61.300 0.050 0.000 1.398 156 I CB 0.317 38.359 38.000 0.070 0.000 1.404 156 I HN 0.363 nan 8.210 nan 0.000 0.587 157 Y N 4.227 124.540 120.300 0.021 0.000 2.994 157 Y HA 0.233 4.783 4.550 0.000 0.000 0.393 157 Y C 0.383 176.295 175.900 0.019 0.000 1.118 157 Y CA -0.225 57.883 58.100 0.014 0.000 1.906 157 Y CB -0.639 37.815 38.460 -0.010 0.000 1.925 157 Y HN 0.621 nan 8.280 nan 0.000 0.446 158 Q N -1.441 118.427 119.800 0.114 0.000 2.522 158 Q HA 0.414 4.754 4.340 -0.000 0.000 0.285 158 Q C -0.568 175.466 176.000 0.056 0.000 0.982 158 Q CA -1.118 54.738 55.803 0.088 0.000 0.805 158 Q CB 1.560 30.347 28.738 0.082 0.000 1.457 158 Q HN 0.193 nan 8.270 nan 0.000 0.394 159 N N 0.724 119.454 118.700 0.050 0.000 1.279 159 N HA -0.285 4.455 4.740 -0.000 0.000 0.104 159 N C 0.559 176.070 175.510 0.001 0.000 0.824 159 N CA 1.584 54.642 53.050 0.014 0.000 0.843 159 N CB -0.735 37.747 38.487 -0.007 0.000 0.916 159 N HN 0.893 nan 8.380 nan 0.000 0.671 160 E N 0.180 120.339 120.200 -0.068 0.000 2.110 160 E HA -0.079 4.271 4.350 -0.000 0.000 0.193 160 E C 1.731 178.398 176.600 0.113 0.000 0.988 160 E CA 1.589 57.919 56.400 -0.118 0.000 0.804 160 E CB -0.138 29.358 29.700 -0.340 0.000 0.745 160 E HN 0.466 nan 8.360 nan 0.000 0.458 161 S N 0.391 116.133 115.700 0.071 0.000 2.382 161 S HA -0.115 4.355 4.470 -0.000 0.000 0.228 161 S C 2.084 176.718 174.600 0.058 0.000 1.027 161 S CA 0.976 59.225 58.200 0.083 0.000 0.991 161 S CB -0.401 62.821 63.200 0.037 0.000 0.823 161 S HN 0.446 nan 8.310 nan 0.000 0.469 162 G N 1.393 110.216 108.800 0.039 0.000 2.408 162 G HA2 0.021 3.981 3.960 -0.000 0.000 0.217 162 G HA3 0.021 3.981 3.960 -0.000 0.000 0.217 162 G C 1.533 176.464 174.900 0.051 0.000 1.150 162 G CA 0.744 45.842 45.100 -0.004 0.000 0.776 162 G HN 0.587 nan 8.290 nan 0.000 0.542 163 A N 0.714 123.624 122.820 0.150 0.000 1.930 163 A HA 0.097 4.417 4.320 -0.000 0.000 0.217 163 A C 2.365 180.097 177.584 0.247 0.000 1.175 163 A CA 1.091 53.269 52.037 0.236 0.000 0.627 163 A CB -0.302 18.938 19.000 0.400 0.000 0.815 163 A HN 0.375 nan 8.150 nan 0.000 0.443 164 I N -0.005 120.737 120.570 0.287 0.000 2.179 164 I HA -0.268 3.902 4.170 -0.000 0.000 0.242 164 I C 2.505 178.693 176.117 0.119 0.000 1.088 164 I CA 1.402 62.821 61.300 0.198 0.000 1.357 164 I CB -0.460 37.669 38.000 0.217 0.000 1.051 164 I HN 0.382 nan 8.210 nan 0.000 0.409 165 N N 0.957 119.692 118.700 0.059 0.000 2.061 165 N HA -0.231 4.509 4.740 -0.000 0.000 0.193 165 N C 1.771 177.325 175.510 0.073 0.000 1.030 165 N CA 1.660 54.712 53.050 0.003 0.000 0.856 165 N CB -0.071 38.296 38.487 -0.199 0.000 1.023 165 N HN 0.277 nan 8.380 nan 0.000 0.424 166 E N 0.453 120.717 120.200 0.107 0.000 2.072 166 E HA -0.048 4.302 4.350 -0.000 0.000 0.191 166 E C 1.873 178.534 176.600 0.102 0.000 0.985 166 E CA 0.935 57.429 56.400 0.157 0.000 0.801 166 E CB -0.448 29.321 29.700 0.116 0.000 0.750 166 E HN 0.457 nan 8.360 nan 0.000 0.452 167 A N 1.494 124.367 122.820 0.090 0.000 1.930 167 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 167 A C 2.198 179.784 177.584 0.004 0.000 1.175 167 A CA 0.882 52.951 52.037 0.052 0.000 0.627 167 A CB -0.429 18.591 19.000 0.034 0.000 0.815 167 A HN 0.132 nan 8.150 nan 0.000 0.443 168 I N 0.096 120.694 120.570 0.047 0.000 2.264 168 I HA -0.180 3.990 4.170 -0.000 0.000 0.248 168 I C 2.510 178.665 176.117 0.063 0.000 1.111 168 I CA 1.655 63.020 61.300 0.108 0.000 1.382 168 I CB -1.351 36.765 38.000 0.194 0.000 1.060 168 I HN 0.227 nan 8.210 nan 0.000 0.418 169 S N 0.467 116.066 115.700 -0.167 0.000 2.383 169 S HA -0.152 4.318 4.470 -0.000 0.000 0.227 169 S C 1.557 176.032 174.600 -0.208 0.000 1.026 169 S CA 1.155 59.076 58.200 -0.466 0.000 0.981 169 S CB -0.119 62.238 63.200 -1.406 0.000 0.818 169 S HN 0.423 nan 8.310 nan 0.000 0.472 170 D N 1.259 121.661 120.400 0.004 0.000 2.149 170 D HA 0.038 4.678 4.640 -0.000 0.000 0.201 170 D C 1.821 178.129 176.300 0.013 0.000 0.972 170 D CA 0.625 54.720 54.000 0.158 0.000 0.835 170 D CB -0.276 40.626 40.800 0.170 0.000 0.966 170 D HN 0.344 nan 8.370 nan 0.000 0.476 171 I N 0.058 120.569 120.570 -0.099 0.000 2.099 171 I HA -0.283 3.887 4.170 -0.000 0.000 0.239 171 I C 2.021 177.920 176.117 -0.364 0.000 1.066 171 I CA 1.042 62.173 61.300 -0.282 0.000 1.324 171 I CB -0.239 37.435 38.000 -0.544 0.000 1.037 171 I HN -0.098 nan 8.210 nan 0.000 0.401 172 F N 0.809 120.720 119.950 -0.065 0.000 2.325 172 F HA -0.032 4.494 4.527 -0.000 0.000 0.299 172 F C 2.455 178.155 175.800 -0.165 0.000 1.090 172 F CA 1.146 59.090 58.000 -0.094 0.000 1.392 172 F CB -1.195 37.823 39.000 0.031 0.000 1.053 172 F HN 0.011 nan 8.300 nan 0.000 0.521 173 G N -0.743 108.079 108.800 0.036 0.000 2.421 173 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.216 173 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.216 173 G C 1.783 176.630 174.900 -0.088 0.000 1.171 173 G CA 1.543 46.649 45.100 0.010 0.000 0.775 173 G HN 0.278 nan 8.290 nan 0.000 0.543 174 T N 1.343 115.831 114.554 -0.110 0.000 2.746 174 T HA -0.021 4.329 4.350 -0.000 0.000 0.267 174 T C 2.445 177.052 174.700 -0.155 0.000 1.039 174 T CA 0.927 62.923 62.100 -0.174 0.000 1.142 174 T CB -0.207 68.523 68.868 -0.231 0.000 0.866 174 T HN 0.156 nan 8.240 nan 0.000 0.444 175 L N 0.755 121.846 121.223 -0.220 0.000 2.083 175 L HA -0.064 4.275 4.340 -0.000 0.000 0.209 175 L C 2.611 179.295 176.870 -0.311 0.000 1.083 175 L CA 0.760 55.473 54.840 -0.212 0.000 0.752 175 L CB -0.712 41.226 42.059 -0.202 0.000 0.899 175 L HN 0.148 nan 8.230 nan 0.000 0.433 176 V N -0.006 119.620 119.914 -0.479 0.000 2.407 176 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 176 V C 2.483 178.503 176.094 -0.123 0.000 1.055 176 V CA 1.945 63.989 62.300 -0.425 0.000 1.049 176 V CB -0.455 31.144 31.823 -0.374 0.000 0.662 176 V HN 0.513 nan 8.190 nan 0.000 0.455 177 E N -0.250 119.858 120.200 -0.153 0.000 2.110 177 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 177 E C 2.070 178.553 176.600 -0.194 0.000 0.988 177 E CA 1.484 57.769 56.400 -0.192 0.000 0.804 177 E CB -0.170 29.366 29.700 -0.272 0.000 0.745 177 E HN 0.584 nan 8.360 nan 0.000 0.458 178 F N -0.411 119.434 119.950 -0.175 0.000 2.146 178 F HA -0.139 4.388 4.527 -0.000 0.000 0.298 178 F C 2.232 178.017 175.800 -0.024 0.000 1.096 178 F CA 1.372 59.298 58.000 -0.123 0.000 1.275 178 F CB -0.547 38.356 39.000 -0.160 0.000 1.008 178 F HN 0.170 nan 8.300 nan 0.000 0.480 179 Y N 0.664 121.003 120.300 0.064 0.000 2.165 179 Y HA -0.225 4.325 4.550 -0.000 0.000 0.286 179 Y C 2.222 178.147 175.900 0.042 0.000 1.155 179 Y CA 1.382 59.522 58.100 0.067 0.000 1.164 179 Y CB -0.575 37.937 38.460 0.087 0.000 0.978 179 Y HN -0.029 nan 8.280 nan 0.000 0.513 180 A N 0.006 122.837 122.820 0.018 0.000 2.169 180 A HA -0.034 4.286 4.320 -0.000 0.000 0.212 180 A C 1.160 178.702 177.584 -0.070 0.000 1.153 180 A CA 0.813 52.816 52.037 -0.057 0.000 0.756 180 A CB -0.718 18.319 19.000 0.062 0.000 0.813 180 A HN 0.681 nan 8.150 nan 0.000 0.471 181 N N -0.933 117.723 118.700 -0.073 0.000 2.740 181 N HA -0.160 4.580 4.740 -0.000 0.000 0.248 181 N C -0.468 174.984 175.510 -0.097 0.000 1.062 181 N CA 0.933 53.932 53.050 -0.085 0.000 0.704 181 N CB -1.532 36.923 38.487 -0.053 0.000 0.968 181 N HN 0.502 nan 8.380 nan 0.000 0.547 182 K N 1.422 121.749 120.400 -0.122 0.000 2.222 182 K HA 0.123 4.443 4.320 -0.000 0.000 0.243 182 K C -0.116 176.394 176.600 -0.149 0.000 1.160 182 K CA -0.431 55.797 56.287 -0.098 0.000 1.090 182 K CB -0.174 32.274 32.500 -0.086 0.000 1.694 182 K HN 0.320 nan 8.250 nan 0.000 0.361 183 N N 2.417 121.036 118.700 -0.134 0.000 2.669 183 N HA -0.136 4.604 4.740 -0.000 0.000 0.266 183 N C -2.524 172.832 175.510 -0.256 0.000 1.024 183 N CA 0.411 53.374 53.050 -0.146 0.000 0.766 183 N CB -0.607 37.821 38.487 -0.098 0.000 0.898 183 N HN 0.415 nan 8.380 nan 0.000 0.548 184 P HA 0.224 nan 4.420 nan 0.000 0.275 184 P C -0.186 176.686 177.300 -0.712 0.000 1.228 184 P CA 0.314 62.921 63.100 -0.823 0.000 0.786 184 P CB 0.879 31.589 31.700 -1.651 0.000 0.927 185 D N -0.361 119.638 120.400 -0.669 0.000 2.768 185 D HA 0.257 4.897 4.640 -0.000 0.000 0.327 185 D C -1.160 175.003 176.300 -0.228 0.000 1.302 185 D CA -0.614 53.238 54.000 -0.248 0.000 0.897 185 D CB -0.097 40.667 40.800 -0.060 0.000 1.420 185 D HN 0.240 nan 8.370 nan 0.000 0.494 186 W N 0.193 121.566 121.300 0.122 0.000 3.015 186 W HA 0.342 5.002 4.660 -0.000 0.000 0.429 186 W C -0.099 176.444 176.519 0.039 0.000 0.976 186 W CA -0.401 57.020 57.345 0.127 0.000 2.086 186 W CB 0.556 30.105 29.460 0.148 0.000 1.125 186 W HN 0.046 nan 8.180 nan 0.000 0.721 187 E N 0.636 120.919 120.200 0.138 0.000 2.222 187 E HA 0.416 4.766 4.350 -0.000 0.000 0.267 187 E C -0.246 176.376 176.600 0.037 0.000 0.963 187 E CA -0.766 55.695 56.400 0.101 0.000 0.837 187 E CB 2.404 32.156 29.700 0.086 0.000 1.183 187 E HN -0.193 nan 8.360 nan 0.000 0.403 188 I N 0.249 120.823 120.570 0.008 0.000 2.433 188 I HA 0.261 4.431 4.170 -0.000 0.000 0.292 188 I C 1.046 177.127 176.117 -0.061 0.000 1.001 188 I CA -0.263 61.022 61.300 -0.025 0.000 1.119 188 I CB 0.803 38.791 38.000 -0.021 0.000 1.289 188 I HN 0.790 nan 8.210 nan 0.000 0.438 189 G N 5.104 113.886 108.800 -0.029 0.000 2.147 189 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.244 189 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.244 189 G C 0.889 175.820 174.900 0.051 0.000 1.005 189 G CA 0.541 45.652 45.100 0.018 0.000 0.713 189 G HN 0.791 nan 8.290 nan 0.000 0.515 190 E N 0.450 120.664 120.200 0.023 0.000 2.274 190 E HA -0.072 4.278 4.350 -0.000 0.000 0.194 190 E C 1.176 177.811 176.600 0.058 0.000 0.996 190 E CA 1.334 57.765 56.400 0.052 0.000 0.840 190 E CB -0.212 29.508 29.700 0.032 0.000 0.772 190 E HN 0.419 nan 8.360 nan 0.000 0.491 191 D N 1.137 121.563 120.400 0.043 0.000 2.277 191 D HA -0.064 4.576 4.640 -0.000 0.000 0.208 191 D C 1.877 178.228 176.300 0.084 0.000 0.962 191 D CA 1.480 55.507 54.000 0.045 0.000 0.865 191 D CB 0.512 41.324 40.800 0.020 0.000 0.939 191 D HN 0.340 nan 8.370 nan 0.000 0.510 192 V N -2.827 117.174 119.914 0.145 0.000 3.556 192 V HA 0.234 4.354 4.120 -0.000 0.000 0.287 192 V C 0.278 176.530 176.094 0.263 0.000 1.422 192 V CA -0.638 61.790 62.300 0.213 0.000 1.038 192 V CB -0.684 31.303 31.823 0.274 0.000 0.850 192 V HN -0.115 nan 8.190 nan 0.000 0.437 193 Y N 3.340 123.631 120.300 -0.015 0.000 2.301 193 Y HA 0.466 5.016 4.550 -0.000 0.000 0.325 193 Y C 1.281 177.028 175.900 -0.255 0.000 1.203 193 Y CA 0.126 58.029 58.100 -0.327 0.000 1.255 193 Y CB 0.906 39.176 38.460 -0.317 0.000 1.232 193 Y HN 0.571 nan 8.280 nan 0.000 0.501 194 T N 4.925 118.973 114.554 -0.844 0.000 2.710 194 T HA -0.134 4.216 4.350 -0.000 0.000 0.478 194 T C -1.845 172.690 174.700 -0.275 0.000 0.784 194 T CA 0.102 61.838 62.100 -0.606 0.000 2.529 194 T CB -1.125 67.280 68.868 -0.772 0.000 1.603 194 T HN 0.676 nan 8.240 nan 0.000 0.473 195 P HA -0.063 nan 4.420 nan 0.000 0.218 195 P C 1.695 178.952 177.300 -0.072 0.000 1.146 195 P CA 1.644 64.697 63.100 -0.077 0.000 0.813 195 P CB -0.436 31.243 31.700 -0.035 0.000 0.778 196 G N -1.264 107.481 108.800 -0.092 0.000 2.985 196 G HA2 0.173 4.133 3.960 -0.000 0.000 0.209 196 G HA3 0.173 4.133 3.960 -0.000 0.000 0.209 196 G C 0.554 175.411 174.900 -0.071 0.000 1.165 196 G CA -0.061 44.997 45.100 -0.070 0.000 0.776 196 G HN 0.245 nan 8.290 nan 0.000 0.541 197 I N 0.962 121.477 120.570 -0.092 0.000 2.436 197 I HA 0.285 4.455 4.170 -0.000 0.000 0.289 197 I C -0.351 175.742 176.117 -0.041 0.000 1.010 197 I CA -0.464 60.795 61.300 -0.068 0.000 1.098 197 I CB 2.247 40.191 38.000 -0.094 0.000 1.266 197 I HN -0.161 nan 8.210 nan 0.000 0.434 198 S N 3.166 118.857 115.700 -0.016 0.000 2.616 198 S HA 0.581 5.051 4.470 -0.000 0.000 0.277 198 S C 0.909 175.522 174.600 0.021 0.000 1.234 198 S CA 0.352 58.552 58.200 0.000 0.000 1.028 198 S CB 1.540 64.741 63.200 0.001 0.000 0.988 198 S HN 1.070 nan 8.310 nan 0.000 0.522 199 G N 1.702 110.523 108.800 0.035 0.000 2.159 199 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.256 199 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.256 199 G C -0.199 174.764 174.900 0.106 0.000 0.977 199 G CA 0.461 45.596 45.100 0.058 0.000 0.652 199 G HN 0.782 nan 8.290 nan 0.000 0.531 200 D N -0.116 120.361 120.400 0.128 0.000 2.588 200 D HA 0.835 5.475 4.640 -0.000 0.000 0.268 200 D C 0.524 176.929 176.300 0.175 0.000 1.176 200 D CA 0.105 54.241 54.000 0.227 0.000 1.080 200 D CB 1.099 42.043 40.800 0.240 0.000 1.186 200 D HN 1.108 nan 8.370 nan 0.000 0.619 201 S N -2.167 113.557 115.700 0.040 0.000 2.683 201 S HA 0.248 4.718 4.470 -0.000 0.000 0.269 201 S C 0.121 174.276 174.600 -0.742 0.000 1.165 201 S CA -0.741 57.359 58.200 -0.167 0.000 0.840 201 S CB 0.525 63.688 63.200 -0.061 0.000 1.169 201 S HN 0.280 nan 8.310 nan 0.000 0.490 202 L N 0.739 121.516 121.223 -0.743 0.000 2.095 202 L HA 0.453 4.793 4.340 -0.000 0.000 0.204 202 L C 0.955 177.453 176.870 -0.620 0.000 1.080 202 L CA 1.626 55.962 54.840 -0.841 0.000 0.759 202 L CB -0.599 41.149 42.059 -0.519 0.000 0.914 202 L HN 0.705 nan 8.230 nan 0.000 0.439 203 R N -2.198 118.092 120.500 -0.350 0.000 2.739 203 R HA 0.448 4.788 4.340 -0.000 0.000 0.271 203 R C -1.200 175.178 176.300 0.129 0.000 1.010 203 R CA -0.494 55.581 56.100 -0.042 0.000 0.897 203 R CB 1.935 32.244 30.300 0.015 0.000 1.236 203 R HN -0.092 nan 8.270 nan 0.000 0.466 204 S N 1.351 117.207 115.700 0.260 0.000 2.519 204 S HA 0.335 4.805 4.470 -0.000 0.000 0.309 204 S C 0.626 175.275 174.600 0.081 0.000 1.100 204 S CA -0.618 57.690 58.200 0.180 0.000 1.059 204 S CB 1.252 64.532 63.200 0.135 0.000 1.008 204 S HN 0.655 nan 8.310 nan 0.000 0.478 205 M N 2.988 122.638 119.600 0.083 0.000 2.334 205 M HA 0.007 4.487 4.480 -0.000 0.000 0.266 205 M C 2.264 178.430 176.300 -0.224 0.000 1.082 205 M CA 0.981 56.304 55.300 0.039 0.000 1.141 205 M CB -0.341 32.404 32.600 0.241 0.000 1.380 205 M HN 0.791 nan 8.290 nan 0.000 0.440 206 S N -0.538 114.905 115.700 -0.429 0.000 2.406 206 S HA -0.093 4.377 4.470 -0.000 0.000 0.228 206 S C 0.672 174.898 174.600 -0.623 0.000 1.020 206 S CA 1.119 58.640 58.200 -1.131 0.000 0.965 206 S CB -0.103 62.465 63.200 -1.052 0.000 0.798 206 S HN 0.424 nan 8.310 nan 0.000 0.488 207 D N 1.027 121.238 120.400 -0.316 0.000 2.586 207 D HA 0.414 5.054 4.640 -0.000 0.000 0.254 207 D C -2.482 173.751 176.300 -0.112 0.000 1.248 207 D CA -2.116 51.762 54.000 -0.204 0.000 0.843 207 D CB 1.374 42.060 40.800 -0.190 0.000 1.332 207 D HN -0.075 nan 8.370 nan 0.000 0.523 208 P HA -0.118 nan 4.420 nan 0.000 0.217 208 P C 1.178 178.500 177.300 0.035 0.000 1.148 208 P CA 1.165 64.284 63.100 0.032 0.000 0.828 208 P CB 0.261 31.997 31.700 0.060 0.000 0.783 209 A N -0.289 122.537 122.820 0.011 0.000 2.121 209 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 209 A C 2.224 179.765 177.584 -0.073 0.000 1.154 209 A CA 1.191 53.234 52.037 0.011 0.000 0.679 209 A CB -1.122 17.900 19.000 0.037 0.000 0.795 209 A HN 0.142 nan 8.150 nan 0.000 0.458 210 K N -1.205 119.077 120.400 -0.196 0.000 2.103 210 K HA -0.189 4.131 4.320 -0.000 0.000 0.207 210 K C 0.470 176.760 176.600 -0.515 0.000 1.048 210 K CA 1.684 57.725 56.287 -0.410 0.000 0.930 210 K CB -0.233 31.906 32.500 -0.603 0.000 0.716 210 K HN 0.556 nan 8.250 nan 0.000 0.444 211 Y N -0.577 119.728 120.300 0.009 0.000 2.555 211 Y HA 0.288 4.838 4.550 -0.000 0.000 0.259 211 Y C 0.984 176.893 175.900 0.015 0.000 1.179 211 Y CA -0.045 58.061 58.100 0.009 0.000 1.230 211 Y CB 0.918 39.375 38.460 -0.004 0.000 1.146 211 Y HN 0.289 nan 8.280 nan 0.000 0.526 212 G N 0.164 109.021 108.800 0.095 0.000 2.137 212 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.237 212 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.237 212 G C -0.393 174.563 174.900 0.094 0.000 1.002 212 G CA 0.010 45.160 45.100 0.083 0.000 0.702 212 G HN 0.258 nan 8.290 nan 0.000 0.515 213 D N 0.826 121.292 120.400 0.111 0.000 2.229 213 D HA 0.495 5.134 4.640 -0.000 0.000 0.249 213 D C -2.011 174.366 176.300 0.128 0.000 1.027 213 D CA -1.319 52.751 54.000 0.117 0.000 0.923 213 D CB 1.612 42.490 40.800 0.129 0.000 1.174 213 D HN 0.115 nan 8.370 nan 0.000 0.443 214 P HA 0.086 nan 4.420 nan 0.000 0.268 214 P C -0.199 177.224 177.300 0.204 0.000 1.205 214 P CA -0.120 63.088 63.100 0.178 0.000 0.771 214 P CB 0.702 32.513 31.700 0.185 0.000 0.858 215 D N -0.345 120.219 120.400 0.273 0.000 2.535 215 D HA 0.110 4.750 4.640 -0.000 0.000 0.229 215 D C -0.017 176.593 176.300 0.516 0.000 1.238 215 D CA -0.011 54.193 54.000 0.340 0.000 0.824 215 D CB -0.278 40.739 40.800 0.362 0.000 1.045 215 D HN 0.409 nan 8.370 nan 0.000 0.500 216 H N -0.726 118.501 119.070 0.262 0.000 3.112 216 H HA 0.048 4.603 4.556 -0.000 0.000 0.347 216 H C -0.854 174.584 175.328 0.182 0.000 1.188 216 H CA -0.549 55.601 56.048 0.169 0.000 1.240 216 H CB 1.161 30.845 29.762 -0.129 0.000 1.920 216 H HN -0.165 nan 8.280 nan 0.000 0.535 217 Y N 3.199 123.377 120.300 -0.202 0.000 2.256 217 Y HA -0.251 4.299 4.550 -0.000 0.000 0.288 217 Y C 2.433 178.396 175.900 0.105 0.000 1.155 217 Y CA 2.488 60.599 58.100 0.018 0.000 1.203 217 Y CB 0.103 38.554 38.460 -0.015 0.000 0.980 217 Y HN 0.579 nan 8.280 nan 0.000 0.530 218 S N -0.799 115.070 115.700 0.281 0.000 2.474 218 S HA -0.133 4.337 4.470 -0.000 0.000 0.235 218 S C 1.438 176.068 174.600 0.049 0.000 0.997 218 S CA 1.085 59.374 58.200 0.149 0.000 0.949 218 S CB -0.344 62.959 63.200 0.172 0.000 0.766 218 S HN 0.514 nan 8.310 nan 0.000 0.517 219 K N 1.498 121.951 120.400 0.089 0.000 2.397 219 K HA 0.148 4.468 4.320 -0.000 0.000 0.202 219 K C 0.372 177.011 176.600 0.064 0.000 1.022 219 K CA -0.356 55.975 56.287 0.073 0.000 1.141 219 K CB 0.259 32.832 32.500 0.122 0.000 0.857 219 K HN 0.562 nan 8.250 nan 0.000 0.514 220 R N 0.737 121.232 120.500 -0.009 0.000 2.623 220 R HA -0.023 4.317 4.340 -0.000 0.000 0.271 220 R C -0.577 175.743 176.300 0.033 0.000 1.043 220 R CA -0.345 55.754 56.100 -0.003 0.000 1.083 220 R CB 0.078 30.259 30.300 -0.198 0.000 0.974 220 R HN -0.047 nan 8.270 nan 0.000 0.436 221 Y N 2.921 123.213 120.300 -0.014 0.000 2.442 221 Y HA 0.027 4.576 4.550 -0.000 0.000 0.330 221 Y C 0.716 176.595 175.900 -0.035 0.000 1.129 221 Y CA 0.643 58.739 58.100 -0.006 0.000 1.365 221 Y CB 1.117 39.595 38.460 0.030 0.000 1.233 221 Y HN 0.847 nan 8.280 nan 0.000 0.529 222 T N 1.507 115.702 114.554 -0.598 0.000 3.044 222 T HA 0.378 4.728 4.350 -0.000 0.000 0.260 222 T C 0.901 175.207 174.700 -0.657 0.000 1.019 222 T CA 0.109 61.909 62.100 -0.500 0.000 0.921 222 T CB -0.230 68.466 68.868 -0.288 0.000 1.053 222 T HN 0.729 nan 8.240 nan 0.000 0.533 223 G N 1.787 109.813 108.800 -1.291 0.000 2.485 223 G HA2 0.386 4.346 3.960 -0.000 0.000 0.260 223 G HA3 0.386 4.346 3.960 -0.000 0.000 0.260 223 G C 0.955 175.714 174.900 -0.236 0.000 1.459 223 G CA 0.356 45.069 45.100 -0.644 0.000 1.060 223 G HN 0.362 nan 8.290 nan 0.000 0.546 224 T N -2.260 112.320 114.554 0.044 0.000 3.001 224 T HA 0.228 4.578 4.350 -0.000 0.000 0.251 224 T C 0.893 175.717 174.700 0.207 0.000 1.040 224 T CA -0.142 62.026 62.100 0.113 0.000 0.985 224 T CB 0.276 69.182 68.868 0.064 0.000 1.011 224 T HN 0.276 nan 8.240 nan 0.000 0.509 225 Q N 2.048 122.041 119.800 0.322 0.000 2.474 225 Q HA 0.117 4.457 4.340 -0.000 0.000 0.256 225 Q C 0.180 176.286 176.000 0.177 0.000 1.048 225 Q CA 0.538 56.459 55.803 0.198 0.000 0.922 225 Q CB 0.191 29.001 28.738 0.119 0.000 1.288 225 Q HN 0.486 nan 8.270 nan 0.000 0.484 226 D N 1.103 121.573 120.400 0.117 0.000 2.689 226 D HA -0.248 4.391 4.640 -0.000 0.000 0.237 226 D C -0.896 175.506 176.300 0.169 0.000 1.148 226 D CA 1.143 55.231 54.000 0.147 0.000 0.656 226 D CB -1.588 39.291 40.800 0.131 0.000 1.050 226 D HN 0.891 nan 8.370 nan 0.000 0.426 227 N N -0.925 117.860 118.700 0.141 0.000 2.721 227 N HA -0.183 4.557 4.740 -0.000 0.000 0.249 227 N C 0.866 176.454 175.510 0.130 0.000 1.072 227 N CA 1.447 54.571 53.050 0.123 0.000 0.710 227 N CB -1.128 37.432 38.487 0.121 0.000 0.993 227 N HN 0.944 nan 8.380 nan 0.000 0.547 228 G N -1.913 106.989 108.800 0.170 0.000 2.132 228 G HA2 0.109 4.069 3.960 -0.000 0.000 0.228 228 G HA3 0.109 4.069 3.960 -0.000 0.000 0.228 228 G C 0.764 175.821 174.900 0.262 0.000 1.000 228 G CA 0.466 45.667 45.100 0.169 0.000 0.693 228 G HN 1.529 nan 8.290 nan 0.000 0.515 229 G N -2.083 106.908 108.800 0.319 0.000 2.171 229 G HA2 -0.002 3.957 3.960 -0.000 0.000 0.238 229 G HA3 -0.002 3.957 3.960 -0.000 0.000 0.238 229 G C 1.750 176.760 174.900 0.182 0.000 1.039 229 G CA 1.460 46.732 45.100 0.287 0.000 0.759 229 G HN 2.154 nan 8.290 nan 0.000 0.501 230 V N -3.117 116.869 119.914 0.121 0.000 2.469 230 V HA -0.137 3.983 4.120 -0.000 0.000 0.251 230 V C 2.020 178.083 176.094 -0.051 0.000 1.064 230 V CA 2.666 64.980 62.300 0.023 0.000 1.066 230 V CB -0.693 31.094 31.823 -0.060 0.000 0.667 230 V HN 0.541 nan 8.190 nan 0.000 0.461 231 H N -0.711 118.443 119.070 0.140 0.000 2.551 231 H HA 0.402 4.958 4.556 -0.000 0.000 0.266 231 H C 1.885 177.272 175.328 0.099 0.000 0.964 231 H CA 1.133 57.255 56.048 0.123 0.000 1.180 231 H CB 0.173 29.986 29.762 0.084 0.000 1.408 231 H HN 0.434 nan 8.280 nan 0.000 0.563 232 I N -0.148 120.532 120.570 0.183 0.000 2.685 232 I HA -0.103 4.066 4.170 -0.000 0.000 0.251 232 I C 1.383 177.608 176.117 0.179 0.000 1.102 232 I CA 0.362 61.744 61.300 0.138 0.000 1.442 232 I CB 0.079 38.109 38.000 0.049 0.000 1.194 232 I HN 0.135 nan 8.210 nan 0.000 0.448 233 N N 0.958 119.791 118.700 0.222 0.000 2.550 233 N HA -0.088 4.652 4.740 -0.000 0.000 0.186 233 N C 1.869 177.589 175.510 0.349 0.000 1.110 233 N CA 1.182 54.413 53.050 0.302 0.000 0.912 233 N CB -0.197 38.480 38.487 0.318 0.000 0.968 233 N HN 0.353 nan 8.380 nan 0.000 0.448 234 S N -0.717 115.132 115.700 0.248 0.000 2.442 234 S HA -0.054 4.416 4.470 -0.000 0.000 0.236 234 S C 2.117 176.792 174.600 0.125 0.000 1.007 234 S CA 0.958 59.266 58.200 0.180 0.000 0.965 234 S CB -0.768 62.526 63.200 0.156 0.000 0.773 234 S HN 0.307 nan 8.310 nan 0.000 0.504 235 G N 2.138 111.025 108.800 0.144 0.000 2.442 235 G HA2 -0.119 3.840 3.960 -0.000 0.000 0.219 235 G HA3 -0.119 3.840 3.960 -0.000 0.000 0.219 235 G C 1.329 176.278 174.900 0.082 0.000 1.141 235 G CA 1.008 46.174 45.100 0.110 0.000 0.763 235 G HN 0.596 nan 8.290 nan 0.000 0.554 236 I N 0.654 121.294 120.570 0.116 0.000 2.252 236 I HA -0.117 4.053 4.170 -0.000 0.000 0.245 236 I C 2.380 178.452 176.117 -0.074 0.000 1.102 236 I CA 0.575 61.926 61.300 0.085 0.000 1.385 236 I CB -0.090 38.051 38.000 0.236 0.000 1.064 236 I HN 0.075 nan 8.210 nan 0.000 0.414 237 I N 0.594 121.068 120.570 -0.159 0.000 2.500 237 I HA -0.165 4.005 4.170 -0.000 0.000 0.252 237 I C 2.082 178.111 176.117 -0.148 0.000 1.142 237 I CA 1.218 62.396 61.300 -0.203 0.000 1.451 237 I CB -1.530 36.350 38.000 -0.200 0.000 1.093 237 I HN 0.279 nan 8.210 nan 0.000 0.430 238 N N 1.446 120.099 118.700 -0.078 0.000 2.166 238 N HA -0.207 4.532 4.740 -0.000 0.000 0.186 238 N C 1.839 177.306 175.510 -0.073 0.000 1.019 238 N CA 1.119 54.137 53.050 -0.053 0.000 0.856 238 N CB -0.230 38.268 38.487 0.019 0.000 0.993 238 N HN 0.280 nan 8.380 nan 0.000 0.426 239 K N 1.152 121.498 120.400 -0.090 0.000 2.097 239 K HA 0.092 4.412 4.320 -0.000 0.000 0.205 239 K C 1.785 178.284 176.600 -0.169 0.000 1.050 239 K CA 1.144 57.350 56.287 -0.136 0.000 0.938 239 K CB -0.397 32.011 32.500 -0.152 0.000 0.718 239 K HN 0.090 nan 8.250 nan 0.000 0.442 240 A N 0.665 123.344 122.820 -0.236 0.000 1.902 240 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 240 A C 2.391 179.793 177.584 -0.303 0.000 1.181 240 A CA 2.047 53.862 52.037 -0.370 0.000 0.623 240 A CB -1.121 17.435 19.000 -0.739 0.000 0.818 240 A HN 0.439 nan 8.150 nan 0.000 0.443 241 A N -1.580 121.086 122.820 -0.257 0.000 1.902 241 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 241 A C 2.145 179.587 177.584 -0.236 0.000 1.181 241 A CA 1.648 53.533 52.037 -0.254 0.000 0.623 241 A CB -0.839 17.926 19.000 -0.392 0.000 0.818 241 A HN 0.761 nan 8.150 nan 0.000 0.443 242 Y N 0.550 120.622 120.300 -0.380 0.000 2.165 242 Y HA -0.175 4.374 4.550 -0.000 0.000 0.286 242 Y C 1.900 177.483 175.900 -0.528 0.000 1.155 242 Y CA 1.909 59.606 58.100 -0.671 0.000 1.164 242 Y CB -0.269 37.818 38.460 -0.621 0.000 0.978 242 Y HN 0.218 nan 8.280 nan 0.000 0.513 243 L N -0.504 120.501 121.223 -0.365 0.000 2.093 243 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 243 L C 2.410 179.085 176.870 -0.325 0.000 1.085 243 L CA 1.232 55.861 54.840 -0.352 0.000 0.755 243 L CB -0.497 41.455 42.059 -0.179 0.000 0.904 243 L HN 0.269 nan 8.230 nan 0.000 0.435 244 I N -1.042 119.379 120.570 -0.250 0.000 2.226 244 I HA -0.316 3.854 4.170 -0.000 0.000 0.245 244 I C 2.798 178.796 176.117 -0.198 0.000 1.100 244 I CA 1.425 62.633 61.300 -0.154 0.000 1.374 244 I CB -0.211 37.769 38.000 -0.034 0.000 1.057 244 I HN 0.212 nan 8.210 nan 0.000 0.413 245 S N -0.210 115.313 115.700 -0.294 0.000 2.362 245 S HA -0.122 4.348 4.470 -0.000 0.000 0.221 245 S C 1.937 176.322 174.600 -0.358 0.000 1.032 245 S CA 1.061 59.101 58.200 -0.266 0.000 0.973 245 S CB 0.082 63.155 63.200 -0.211 0.000 0.849 245 S HN 0.348 nan 8.310 nan 0.000 0.465 246 Q N 0.154 119.568 119.800 -0.642 0.000 2.392 246 Q HA 0.335 4.675 4.340 -0.000 0.000 0.219 246 Q C 1.253 176.985 176.000 -0.447 0.000 0.895 246 Q CA 0.666 56.097 55.803 -0.619 0.000 0.929 246 Q CB 0.135 28.225 28.738 -1.080 0.000 1.077 246 Q HN 0.610 nan 8.270 nan 0.000 0.532 247 G N -0.083 108.466 108.800 -0.418 0.000 2.760 247 G HA2 0.176 4.136 3.960 -0.000 0.000 0.246 247 G HA3 0.176 4.136 3.960 -0.000 0.000 0.246 247 G C 0.044 174.820 174.900 -0.206 0.000 1.359 247 G CA -0.100 44.852 45.100 -0.248 0.000 0.861 247 G HN 0.785 nan 8.290 nan 0.000 0.541 248 G N -2.858 105.882 108.800 -0.101 0.000 2.361 248 G HA2 0.595 4.555 3.960 -0.000 0.000 0.331 248 G HA3 0.595 4.555 3.960 -0.000 0.000 0.331 248 G C -0.684 174.218 174.900 0.002 0.000 1.324 248 G CA 0.533 45.610 45.100 -0.038 0.000 0.984 248 G HN 1.785 nan 8.290 nan 0.000 0.586 249 T N 0.432 115.003 114.554 0.029 0.000 2.779 249 T HA 0.630 4.979 4.350 -0.000 0.000 0.280 249 T C -0.954 173.811 174.700 0.108 0.000 0.987 249 T CA -0.167 61.965 62.100 0.053 0.000 0.966 249 T CB 1.226 70.108 68.868 0.023 0.000 0.933 249 T HN 0.842 nan 8.240 nan 0.000 0.442 250 H N 1.936 121.011 119.070 0.007 0.000 2.840 250 H HA 0.335 4.891 4.556 -0.000 0.000 0.340 250 H C -0.854 174.538 175.328 0.106 0.000 1.004 250 H CA -0.971 55.075 56.048 -0.003 0.000 1.288 250 H CB 0.162 29.957 29.762 0.055 0.000 1.607 250 H HN 0.686 nan 8.280 nan 0.000 0.522 251 Y N 3.120 123.247 120.300 -0.288 0.000 3.305 251 Y HA -0.246 4.304 4.550 -0.000 0.000 0.212 251 Y C 1.640 177.487 175.900 -0.088 0.000 1.248 251 Y CA 1.734 59.698 58.100 -0.227 0.000 1.359 251 Y CB -1.489 36.790 38.460 -0.302 0.000 1.407 251 Y HN 1.123 nan 8.280 nan 0.000 0.572 252 G N -2.057 106.766 108.800 0.039 0.000 2.179 252 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.260 252 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.260 252 G C -0.104 174.830 174.900 0.056 0.000 0.977 252 G CA 0.004 45.128 45.100 0.041 0.000 0.641 252 G HN 0.660 nan 8.290 nan 0.000 0.533 253 V N 1.475 121.440 119.914 0.085 0.000 2.394 253 V HA 0.633 4.753 4.120 -0.000 0.000 0.282 253 V C 0.485 176.624 176.094 0.074 0.000 1.031 253 V CA -0.255 62.096 62.300 0.085 0.000 0.881 253 V CB 1.721 33.613 31.823 0.114 0.000 0.982 253 V HN 0.304 nan 8.190 nan 0.000 0.451 254 S N 3.883 119.610 115.700 0.045 0.000 2.480 254 S HA 0.657 5.127 4.470 -0.000 0.000 0.286 254 S C -0.322 174.287 174.600 0.015 0.000 1.180 254 S CA -0.505 57.711 58.200 0.026 0.000 1.075 254 S CB 1.562 64.769 63.200 0.013 0.000 0.996 254 S HN 0.485 nan 8.310 nan 0.000 0.487 255 V N 3.656 123.567 119.914 -0.005 0.000 2.531 255 V HA 0.355 4.475 4.120 -0.000 0.000 0.301 255 V C -0.273 175.788 176.094 -0.055 0.000 1.034 255 V CA -0.854 61.429 62.300 -0.028 0.000 0.865 255 V CB 1.793 33.587 31.823 -0.047 0.000 0.995 255 V HN 0.663 nan 8.190 nan 0.000 0.424 256 V N 3.945 123.828 119.914 -0.053 0.000 2.455 256 V HA 0.443 4.563 4.120 -0.000 0.000 0.273 256 V C 1.165 177.202 176.094 -0.095 0.000 1.045 256 V CA -0.015 62.244 62.300 -0.067 0.000 0.976 256 V CB 1.168 32.961 31.823 -0.052 0.000 0.993 256 V HN 1.003 nan 8.190 nan 0.000 0.475 257 G N 4.100 112.825 108.800 -0.124 0.000 2.441 257 G HA2 0.394 4.354 3.960 -0.000 0.000 0.243 257 G HA3 0.394 4.354 3.960 -0.000 0.000 0.243 257 G C 0.628 175.452 174.900 -0.127 0.000 1.281 257 G CA -0.326 44.679 45.100 -0.158 0.000 0.854 257 G HN 0.986 nan 8.290 nan 0.000 0.560 258 I N -0.086 120.408 120.570 -0.127 0.000 4.082 258 I HA 0.539 4.709 4.170 -0.000 0.000 0.337 258 I C 0.836 176.889 176.117 -0.106 0.000 1.352 258 I CA 0.057 61.285 61.300 -0.120 0.000 1.097 258 I CB -0.154 37.761 38.000 -0.142 0.000 1.048 258 I HN 0.901 nan 8.210 nan 0.000 0.393 259 G N 1.945 110.682 108.800 -0.104 0.000 2.663 259 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.686 259 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.686 259 G C 0.060 174.929 174.900 -0.052 0.000 1.288 259 G CA -0.283 44.769 45.100 -0.080 0.000 0.836 259 G HN 0.280 nan 8.290 nan 0.000 0.584 260 R N -0.172 120.294 120.500 -0.057 0.000 2.090 260 R HA 0.006 4.346 4.340 -0.000 0.000 0.228 260 R C 2.262 178.565 176.300 0.005 0.000 1.110 260 R CA 1.604 57.675 56.100 -0.049 0.000 0.973 260 R CB -0.245 29.935 30.300 -0.199 0.000 0.869 260 R HN 0.684 nan 8.270 nan 0.000 0.440 261 D N 1.090 121.497 120.400 0.013 0.000 2.104 261 D HA -0.175 4.465 4.640 -0.000 0.000 0.194 261 D C 1.478 177.843 176.300 0.109 0.000 0.994 261 D CA 1.547 55.582 54.000 0.058 0.000 0.830 261 D CB 0.167 40.990 40.800 0.037 0.000 0.959 261 D HN 0.058 nan 8.370 nan 0.000 0.452 262 K N -0.591 119.858 120.400 0.083 0.000 2.155 262 K HA -0.044 4.276 4.320 -0.000 0.000 0.203 262 K C 2.066 178.777 176.600 0.185 0.000 1.052 262 K CA 0.644 57.011 56.287 0.134 0.000 0.948 262 K CB -0.178 32.295 32.500 -0.044 0.000 0.728 262 K HN 0.172 nan 8.250 nan 0.000 0.448 263 L N 1.045 122.346 121.223 0.131 0.000 2.012 263 L HA -0.109 4.231 4.340 -0.000 0.000 0.210 263 L C 2.114 179.142 176.870 0.264 0.000 1.073 263 L CA 2.150 57.098 54.840 0.180 0.000 0.748 263 L CB -1.006 41.093 42.059 0.066 0.000 0.891 263 L HN 0.176 nan 8.230 nan 0.000 0.431 264 G N -0.855 108.079 108.800 0.223 0.000 2.418 264 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.217 264 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.217 264 G C 1.681 176.918 174.900 0.563 0.000 1.158 264 G CA 0.916 46.246 45.100 0.383 0.000 0.771 264 G HN 0.440 nan 8.290 nan 0.000 0.545 265 K N -0.172 120.490 120.400 0.436 0.000 2.057 265 K HA 0.077 4.397 4.320 -0.000 0.000 0.206 265 K C 2.446 179.278 176.600 0.388 0.000 1.050 265 K CA 0.815 57.349 56.287 0.412 0.000 0.935 265 K CB -0.208 32.481 32.500 0.316 0.000 0.715 265 K HN 0.322 nan 8.250 nan 0.000 0.439 266 I N 0.001 120.797 120.570 0.377 0.000 2.142 266 I HA -0.266 3.904 4.170 -0.000 0.000 0.240 266 I C 1.961 178.225 176.117 0.244 0.000 1.078 266 I CA 1.417 62.889 61.300 0.287 0.000 1.343 266 I CB -0.215 37.947 38.000 0.269 0.000 1.046 266 I HN 0.032 nan 8.210 nan 0.000 0.405 267 F N -0.488 119.619 119.950 0.261 0.000 2.259 267 F HA -0.215 4.312 4.527 -0.000 0.000 0.298 267 F C 2.403 178.422 175.800 0.365 0.000 1.088 267 F CA 1.322 59.489 58.000 0.278 0.000 1.358 267 F CB -0.571 38.546 39.000 0.196 0.000 1.040 267 F HN 0.036 nan 8.300 nan 0.000 0.505 268 Y N 0.681 121.259 120.300 0.464 0.000 2.242 268 Y HA -0.177 4.373 4.550 -0.000 0.000 0.291 268 Y C 2.667 178.598 175.900 0.051 0.000 1.137 268 Y CA 1.612 59.799 58.100 0.145 0.000 1.181 268 Y CB -0.356 37.990 38.460 -0.190 0.000 0.989 268 Y HN -0.089 nan 8.280 nan 0.000 0.527 269 R N 0.131 120.713 120.500 0.135 0.000 2.075 269 R HA -0.131 4.208 4.340 -0.000 0.000 0.232 269 R C 2.372 178.635 176.300 -0.062 0.000 1.126 269 R CA 1.295 57.395 56.100 0.001 0.000 0.963 269 R CB -0.537 29.820 30.300 0.095 0.000 0.858 269 R HN 0.408 nan 8.270 nan 0.000 0.435 270 A N 0.999 123.834 122.820 0.025 0.000 1.902 270 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 270 A C 2.040 179.610 177.584 -0.023 0.000 1.181 270 A CA 1.373 53.436 52.037 0.043 0.000 0.623 270 A CB -0.636 18.311 19.000 -0.089 0.000 0.818 270 A HN 0.400 nan 8.150 nan 0.000 0.443 271 L N 0.300 121.492 121.223 -0.052 0.000 2.056 271 L HA -0.101 4.239 4.340 -0.000 0.000 0.207 271 L C 2.555 179.300 176.870 -0.207 0.000 1.078 271 L CA 2.825 57.613 54.840 -0.087 0.000 0.749 271 L CB -0.606 41.412 42.059 -0.068 0.000 0.901 271 L HN 0.542 nan 8.230 nan 0.000 0.433 272 T N -4.891 109.446 114.554 -0.362 0.000 3.057 272 T HA 0.037 4.387 4.350 -0.000 0.000 0.254 272 T C 1.549 176.062 174.700 -0.312 0.000 1.094 272 T CA 0.378 62.250 62.100 -0.380 0.000 1.088 272 T CB 0.074 68.588 68.868 -0.589 0.000 0.934 272 T HN 0.379 nan 8.240 nan 0.000 0.497 273 Q N -0.943 118.631 119.800 -0.376 0.000 2.342 273 Q HA 0.246 4.586 4.340 -0.000 0.000 0.261 273 Q C 0.620 176.237 176.000 -0.639 0.000 0.841 273 Q CA 0.491 55.951 55.803 -0.572 0.000 0.969 273 Q CB 0.536 28.739 28.738 -0.891 0.000 1.136 273 Q HN 0.638 nan 8.270 nan 0.000 0.528 274 Y N -0.245 120.005 120.300 -0.082 0.000 2.452 274 Y HA 0.307 4.856 4.550 -0.000 0.000 0.262 274 Y C 0.878 176.741 175.900 -0.063 0.000 1.089 274 Y CA -0.356 57.702 58.100 -0.071 0.000 1.262 274 Y CB 0.789 39.200 38.460 -0.081 0.000 1.236 274 Y HN -0.126 nan 8.280 nan 0.000 0.512 275 L N 1.168 122.426 121.223 0.058 0.000 2.436 275 L HA 0.379 4.719 4.340 -0.000 0.000 0.265 275 L C 0.678 177.555 176.870 0.012 0.000 1.168 275 L CA -0.189 54.670 54.840 0.033 0.000 0.815 275 L CB 0.930 43.004 42.059 0.025 0.000 1.109 275 L HN 0.137 nan 8.230 nan 0.000 0.462 276 T N -2.040 112.524 114.554 0.015 0.000 2.888 276 T HA 0.428 4.778 4.350 -0.000 0.000 0.288 276 T C -2.282 172.423 174.700 0.008 0.000 1.063 276 T CA -1.852 60.253 62.100 0.007 0.000 1.010 276 T CB 1.867 70.741 68.868 0.010 0.000 1.214 276 T HN 0.215 nan 8.240 nan 0.000 0.533 277 P HA -0.014 nan 4.420 nan 0.000 0.218 277 P C 1.153 178.461 177.300 0.013 0.000 1.148 277 P CA 1.306 64.411 63.100 0.008 0.000 0.822 277 P CB -0.120 31.586 31.700 0.011 0.000 0.784 278 T N -5.516 109.047 114.554 0.015 0.000 3.215 278 T HA 0.279 4.629 4.350 -0.000 0.000 0.271 278 T C 0.451 175.165 174.700 0.023 0.000 1.012 278 T CA -0.427 61.683 62.100 0.018 0.000 0.899 278 T CB -0.744 68.132 68.868 0.013 0.000 1.089 278 T HN -0.205 nan 8.240 nan 0.000 0.552 279 S N 3.843 119.561 115.700 0.031 0.000 2.560 279 S HA 0.312 4.782 4.470 -0.000 0.000 0.284 279 S C 0.621 175.263 174.600 0.071 0.000 1.327 279 S CA -0.561 57.663 58.200 0.041 0.000 1.055 279 S CB 0.198 63.424 63.200 0.043 0.000 0.868 279 S HN 0.878 nan 8.310 nan 0.000 0.506 280 N N 0.898 119.639 118.700 0.070 0.000 2.671 280 N HA 0.393 5.133 4.740 -0.000 0.000 0.303 280 N C 0.321 175.970 175.510 0.232 0.000 1.277 280 N CA -0.891 52.222 53.050 0.105 0.000 0.933 280 N CB -0.253 38.251 38.487 0.028 0.000 1.190 280 N HN 0.286 nan 8.380 nan 0.000 0.600 281 F N -0.506 119.454 119.950 0.018 0.000 2.171 281 F HA -0.036 4.491 4.527 -0.000 0.000 0.300 281 F C 2.685 178.415 175.800 -0.116 0.000 1.090 281 F CA 0.828 58.826 58.000 -0.002 0.000 1.293 281 F CB -1.220 37.784 39.000 0.007 0.000 1.013 281 F HN 0.574 nan 8.300 nan 0.000 0.486 282 S N -0.364 115.365 115.700 0.049 0.000 2.370 282 S HA -0.230 4.240 4.470 -0.000 0.000 0.226 282 S C 1.949 176.479 174.600 -0.118 0.000 1.033 282 S CA 1.487 59.635 58.200 -0.086 0.000 1.011 282 S CB -0.202 62.949 63.200 -0.082 0.000 0.852 282 S HN 0.503 nan 8.310 nan 0.000 0.457 283 Q N -0.079 119.684 119.800 -0.062 0.000 2.167 283 Q HA -0.017 4.323 4.340 -0.000 0.000 0.202 283 Q C 2.161 178.091 176.000 -0.117 0.000 0.970 283 Q CA 1.178 56.933 55.803 -0.079 0.000 0.855 283 Q CB -0.260 28.460 28.738 -0.030 0.000 0.911 283 Q HN 0.493 nan 8.270 nan 0.000 0.438 284 L N 1.065 122.231 121.223 -0.096 0.000 2.056 284 L HA -0.170 4.169 4.340 -0.000 0.000 0.207 284 L C 2.375 178.998 176.870 -0.412 0.000 1.078 284 L CA 1.747 56.499 54.840 -0.147 0.000 0.749 284 L CB -0.386 41.667 42.059 -0.010 0.000 0.901 284 L HN 0.048 nan 8.230 nan 0.000 0.433 285 R N -0.279 119.832 120.500 -0.649 0.000 2.083 285 R HA -0.190 4.149 4.340 -0.000 0.000 0.237 285 R C 2.152 178.112 176.300 -0.568 0.000 1.137 285 R CA 1.650 57.107 56.100 -1.072 0.000 0.951 285 R CB -0.535 29.193 30.300 -0.953 0.000 0.851 285 R HN 0.496 nan 8.270 nan 0.000 0.434 286 A N 0.781 123.382 122.820 -0.365 0.000 1.908 286 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 286 A C 2.409 179.816 177.584 -0.295 0.000 1.181 286 A CA 1.809 53.681 52.037 -0.275 0.000 0.627 286 A CB -0.861 18.013 19.000 -0.211 0.000 0.818 286 A HN 0.591 nan 8.150 nan 0.000 0.445 287 A N -0.325 122.331 122.820 -0.273 0.000 1.933 287 A HA 0.180 4.500 4.320 -0.000 0.000 0.218 287 A C 2.475 179.921 177.584 -0.230 0.000 1.175 287 A CA 2.055 53.945 52.037 -0.245 0.000 0.628 287 A CB -0.904 18.040 19.000 -0.092 0.000 0.814 287 A HN 1.043 nan 8.150 nan 0.000 0.444 288 A N -0.698 121.951 122.820 -0.285 0.000 1.929 288 A HA 0.089 4.409 4.320 -0.000 0.000 0.216 288 A C 2.202 179.699 177.584 -0.144 0.000 1.176 288 A CA 1.534 53.415 52.037 -0.260 0.000 0.628 288 A CB -0.778 18.035 19.000 -0.311 0.000 0.816 288 A HN 0.338 nan 8.150 nan 0.000 0.444 289 V N -0.011 119.799 119.914 -0.173 0.000 2.295 289 V HA -0.283 3.837 4.120 -0.000 0.000 0.246 289 V C 2.766 178.792 176.094 -0.114 0.000 1.049 289 V CA 2.387 64.620 62.300 -0.111 0.000 1.024 289 V CB -0.718 31.026 31.823 -0.132 0.000 0.648 289 V HN 0.714 nan 8.190 nan 0.000 0.447 290 Q N 0.426 120.102 119.800 -0.207 0.000 2.084 290 Q HA -0.159 4.181 4.340 -0.000 0.000 0.202 290 Q C 2.295 178.219 176.000 -0.128 0.000 0.978 290 Q CA 2.324 57.974 55.803 -0.255 0.000 0.844 290 Q CB -0.487 27.910 28.738 -0.567 0.000 0.898 290 Q HN 0.606 nan 8.270 nan 0.000 0.426 291 S N 0.084 115.752 115.700 -0.054 0.000 2.368 291 S HA -0.129 4.341 4.470 -0.000 0.000 0.225 291 S C 1.922 176.564 174.600 0.069 0.000 1.030 291 S CA 1.061 59.320 58.200 0.099 0.000 0.999 291 S CB -0.619 62.648 63.200 0.112 0.000 0.844 291 S HN 0.610 nan 8.310 nan 0.000 0.459 292 A N 1.203 124.071 122.820 0.080 0.000 1.930 292 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 292 A C 2.306 179.966 177.584 0.127 0.000 1.175 292 A CA 1.895 54.043 52.037 0.186 0.000 0.627 292 A CB -1.243 17.867 19.000 0.184 0.000 0.815 292 A HN 0.466 nan 8.150 nan 0.000 0.443 293 T N 0.477 115.059 114.554 0.047 0.000 2.708 293 T HA -0.141 4.209 4.350 -0.000 0.000 0.266 293 T C 1.508 176.207 174.700 -0.001 0.000 1.037 293 T CA 1.620 63.733 62.100 0.022 0.000 1.146 293 T CB -0.456 68.402 68.868 -0.016 0.000 0.865 293 T HN 0.479 nan 8.240 nan 0.000 0.435 294 D N 1.070 121.465 120.400 -0.009 0.000 2.123 294 D HA -0.043 4.597 4.640 -0.000 0.000 0.196 294 D C 2.060 178.298 176.300 -0.103 0.000 0.992 294 D CA 0.951 54.938 54.000 -0.020 0.000 0.833 294 D CB -0.342 40.478 40.800 0.034 0.000 0.954 294 D HN 0.328 nan 8.370 nan 0.000 0.455 295 L N -1.304 119.788 121.223 -0.219 0.000 2.162 295 L HA -0.067 4.273 4.340 -0.000 0.000 0.205 295 L C 1.430 177.863 176.870 -0.729 0.000 1.086 295 L CA 0.741 55.255 54.840 -0.543 0.000 0.778 295 L CB 0.002 41.538 42.059 -0.873 0.000 0.928 295 L HN 0.053 nan 8.230 nan 0.000 0.446 296 Y N -0.777 119.541 120.300 0.030 0.000 2.471 296 Y HA 0.501 5.050 4.550 -0.000 0.000 0.249 296 Y C 0.986 176.895 175.900 0.014 0.000 1.116 296 Y CA -0.191 57.922 58.100 0.022 0.000 1.240 296 Y CB 0.547 39.021 38.460 0.024 0.000 1.251 296 Y HN 0.039 nan 8.280 nan 0.000 0.527 297 G N 0.365 109.219 108.800 0.091 0.000 2.784 297 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.686 297 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.686 297 G C 0.612 175.548 174.900 0.060 0.000 1.156 297 G CA -0.222 44.915 45.100 0.061 0.000 0.757 297 G HN 0.368 nan 8.290 nan 0.000 0.642 298 S N -0.846 114.872 115.700 0.031 0.000 2.474 298 S HA 0.022 4.492 4.470 -0.000 0.000 0.235 298 S C 1.771 176.384 174.600 0.023 0.000 0.997 298 S CA 2.075 60.287 58.200 0.021 0.000 0.949 298 S CB -0.073 63.129 63.200 0.003 0.000 0.766 298 S HN 2.255 nan 8.310 nan 0.000 0.517 299 T N 0.358 114.929 114.554 0.027 0.000 3.275 299 T HA 0.441 4.791 4.350 -0.000 0.000 0.265 299 T C 0.262 174.979 174.700 0.029 0.000 0.978 299 T CA -0.197 61.917 62.100 0.023 0.000 0.923 299 T CB -0.235 68.643 68.868 0.016 0.000 1.126 299 T HN 0.405 nan 8.240 nan 0.000 0.538 300 S N 0.224 115.951 115.700 0.045 0.000 2.652 300 S HA 0.339 4.809 4.470 -0.000 0.000 0.270 300 S C 1.244 175.855 174.600 0.018 0.000 1.243 300 S CA -0.642 57.586 58.200 0.046 0.000 0.999 300 S CB 1.826 65.088 63.200 0.102 0.000 0.973 300 S HN 0.230 nan 8.310 nan 0.000 0.544 301 Q N 0.727 120.522 119.800 -0.008 0.000 2.170 301 Q HA -0.117 4.222 4.340 -0.000 0.000 0.203 301 Q C 1.521 177.496 176.000 -0.042 0.000 0.976 301 Q CA 2.008 57.794 55.803 -0.028 0.000 0.858 301 Q CB -0.573 28.138 28.738 -0.046 0.000 0.907 301 Q HN 0.869 nan 8.270 nan 0.000 0.433 302 E N -0.834 119.322 120.200 -0.072 0.000 2.058 302 E HA -0.140 4.210 4.350 -0.000 0.000 0.194 302 E C 1.967 178.574 176.600 0.012 0.000 0.997 302 E CA 1.538 57.882 56.400 -0.093 0.000 0.801 302 E CB -0.328 29.210 29.700 -0.270 0.000 0.746 302 E HN 0.191 nan 8.360 nan 0.000 0.450 303 V N 0.956 120.902 119.914 0.052 0.000 2.343 303 V HA -0.282 3.838 4.120 -0.000 0.000 0.247 303 V C 2.202 178.318 176.094 0.037 0.000 1.051 303 V CA 1.786 64.120 62.300 0.055 0.000 1.036 303 V CB -0.852 31.001 31.823 0.050 0.000 0.654 303 V HN 0.369 nan 8.190 nan 0.000 0.451 304 A N -0.457 122.377 122.820 0.023 0.000 1.883 304 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 304 A C 2.494 180.091 177.584 0.022 0.000 1.186 304 A CA 2.379 54.427 52.037 0.018 0.000 0.624 304 A CB -0.737 18.267 19.000 0.007 0.000 0.822 304 A HN 0.506 nan 8.150 nan 0.000 0.444 305 S N -0.547 115.159 115.700 0.009 0.000 2.383 305 S HA -0.108 4.362 4.470 -0.000 0.000 0.227 305 S C 1.881 176.505 174.600 0.039 0.000 1.026 305 S CA 1.327 59.528 58.200 0.003 0.000 0.981 305 S CB -0.406 62.776 63.200 -0.031 0.000 0.818 305 S HN 0.351 nan 8.310 nan 0.000 0.472 306 V N 2.047 122.007 119.914 0.076 0.000 2.343 306 V HA -0.201 3.919 4.120 -0.000 0.000 0.247 306 V C 2.244 178.476 176.094 0.231 0.000 1.051 306 V CA 1.613 64.013 62.300 0.167 0.000 1.036 306 V CB -0.555 31.370 31.823 0.169 0.000 0.654 306 V HN 0.437 nan 8.190 nan 0.000 0.451 307 K N -0.536 119.947 120.400 0.139 0.000 2.057 307 K HA -0.184 4.135 4.320 -0.000 0.000 0.207 307 K C 2.348 179.024 176.600 0.128 0.000 1.049 307 K CA 1.266 57.628 56.287 0.125 0.000 0.931 307 K CB -0.236 32.299 32.500 0.058 0.000 0.714 307 K HN 0.400 nan 8.250 nan 0.000 0.440 308 Q N 0.195 120.046 119.800 0.084 0.000 2.084 308 Q HA -0.100 4.240 4.340 -0.000 0.000 0.202 308 Q C 2.223 178.262 176.000 0.066 0.000 0.978 308 Q CA 1.517 57.359 55.803 0.065 0.000 0.844 308 Q CB -0.240 28.520 28.738 0.036 0.000 0.898 308 Q HN 0.329 nan 8.270 nan 0.000 0.426 309 A N 0.125 122.967 122.820 0.037 0.000 1.877 309 A HA -0.148 4.171 4.320 -0.000 0.000 0.216 309 A C 1.901 179.431 177.584 -0.089 0.000 1.186 309 A CA 1.157 53.161 52.037 -0.056 0.000 0.620 309 A CB -0.846 18.064 19.000 -0.149 0.000 0.822 309 A HN 0.274 nan 8.150 nan 0.000 0.443 310 F N 0.611 120.571 119.950 0.017 0.000 2.216 310 F HA -0.144 4.383 4.527 -0.000 0.000 0.300 310 F C 2.046 177.845 175.800 -0.001 0.000 1.085 310 F CA 1.561 59.558 58.000 -0.005 0.000 1.326 310 F CB -0.276 38.707 39.000 -0.029 0.000 1.027 310 F HN 0.202 nan 8.300 nan 0.000 0.497 311 D N 0.070 120.572 120.400 0.170 0.000 2.117 311 D HA -0.153 4.487 4.640 -0.000 0.000 0.197 311 D C 2.365 178.743 176.300 0.129 0.000 0.987 311 D CA 1.391 55.462 54.000 0.118 0.000 0.829 311 D CB -0.592 40.266 40.800 0.098 0.000 0.961 311 D HN 0.226 nan 8.370 nan 0.000 0.460 312 A N 0.534 123.442 122.820 0.146 0.000 1.972 312 A HA -0.130 4.190 4.320 -0.000 0.000 0.219 312 A C 2.148 179.928 177.584 0.327 0.000 1.169 312 A CA 1.767 53.947 52.037 0.239 0.000 0.635 312 A CB -0.443 18.708 19.000 0.252 0.000 0.810 312 A HN 0.256 nan 8.150 nan 0.000 0.446 313 V N -4.052 115.961 119.914 0.165 0.000 3.514 313 V HA 0.557 4.677 4.120 -0.000 0.000 0.301 313 V C 1.145 177.029 176.094 -0.350 0.000 1.346 313 V CA 0.471 62.791 62.300 0.034 0.000 1.156 313 V CB -0.872 30.975 31.823 0.040 0.000 1.029 313 V HN 1.486 nan 8.190 nan 0.000 0.428 314 G N 0.231 108.885 108.800 -0.243 0.000 2.160 314 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.244 314 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.244 314 G C -0.036 174.802 174.900 -0.104 0.000 1.022 314 G CA 0.155 45.122 45.100 -0.222 0.000 0.741 314 G HN 0.901 nan 8.290 nan 0.000 0.508 315 V N 0.291 120.179 119.914 -0.043 0.000 2.333 315 V HA 0.586 4.706 4.120 -0.000 0.000 0.274 315 V C 0.462 176.528 176.094 -0.046 0.000 1.028 315 V CA -0.345 61.900 62.300 -0.092 0.000 0.851 315 V CB 1.410 33.294 31.823 0.102 0.000 1.000 315 V HN 0.339 nan 8.190 nan 0.000 0.456 316 K N 0.000 120.331 120.400 -0.115 0.000 2.780 316 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 316 K CA 0.000 56.239 56.287 -0.080 0.000 0.838 316 K CB 0.000 32.472 32.500 -0.047 0.000 1.064 316 K HN 0.000 nan 8.250 nan 0.000 0.543