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 1kei_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 0.000 176.098 176.117 -0.032 0.000 1.063 1 I CA 0.000 61.246 61.300 -0.089 0.000 1.566 1 I CB 0.000 37.811 38.000 -0.315 0.000 1.214 2 T N 2.027 116.558 114.554 -0.039 0.000 2.806 2 T HA 0.828 5.178 4.350 -0.000 0.000 0.290 2 T C 0.179 174.865 174.700 -0.023 0.000 0.966 2 T CA 0.309 62.401 62.100 -0.014 0.000 1.060 2 T CB 0.893 69.754 68.868 -0.011 0.000 0.927 2 T HN 1.229 nan 8.240 nan 0.000 0.485 3 G N 1.701 110.501 108.800 0.001 0.000 2.494 3 G HA2 0.496 4.455 3.960 -0.000 0.000 0.308 3 G HA3 0.496 4.455 3.960 -0.000 0.000 0.308 3 G C -1.196 173.732 174.900 0.047 0.000 1.263 3 G CA -0.716 44.388 45.100 0.007 0.000 0.840 3 G HN 0.550 nan 8.290 nan 0.000 0.479 4 T N 1.495 116.103 114.554 0.091 0.000 2.767 4 T HA 0.571 4.921 4.350 -0.000 0.000 0.288 4 T C 0.321 175.109 174.700 0.145 0.000 0.963 4 T CA -0.059 62.115 62.100 0.124 0.000 1.019 4 T CB 1.198 70.173 68.868 0.177 0.000 0.923 4 T HN 0.491 nan 8.240 nan 0.000 0.468 5 S N 2.762 118.523 115.700 0.102 0.000 2.531 5 S HA 0.488 4.957 4.470 -0.000 0.000 0.279 5 S C 0.552 175.220 174.600 0.114 0.000 1.305 5 S CA -0.412 57.845 58.200 0.095 0.000 1.058 5 S CB 0.894 64.124 63.200 0.049 0.000 0.899 5 S HN 0.809 nan 8.310 nan 0.000 0.493 6 T N 1.590 116.226 114.554 0.138 0.000 2.681 6 T HA 0.603 4.952 4.350 -0.000 0.000 0.296 6 T C -1.704 173.062 174.700 0.110 0.000 1.157 6 T CA -0.511 61.669 62.100 0.133 0.000 1.025 6 T CB 0.980 69.965 68.868 0.196 0.000 1.441 6 T HN 0.295 nan 8.240 nan 0.000 0.504 7 V N 1.523 121.487 119.914 0.083 0.000 2.531 7 V HA 0.779 4.899 4.120 -0.000 0.000 0.301 7 V C 0.778 176.895 176.094 0.039 0.000 1.034 7 V CA -0.363 61.970 62.300 0.055 0.000 0.865 7 V CB 1.237 33.081 31.823 0.035 0.000 0.995 7 V HN 1.087 nan 8.190 nan 0.000 0.424 8 G N 2.106 110.933 108.800 0.044 0.000 2.601 8 G HA2 0.722 4.681 3.960 -0.000 0.000 0.317 8 G HA3 0.722 4.681 3.960 -0.000 0.000 0.317 8 G C -1.303 173.607 174.900 0.017 0.000 1.246 8 G CA -0.738 44.393 45.100 0.053 0.000 1.012 8 G HN 0.726 nan 8.290 nan 0.000 0.494 9 V N -0.842 119.084 119.914 0.019 0.000 2.789 9 V HA 0.949 5.069 4.120 -0.000 0.000 0.311 9 V C 0.160 176.064 176.094 -0.316 0.000 1.073 9 V CA 0.536 62.787 62.300 -0.081 0.000 0.921 9 V CB 1.749 33.587 31.823 0.026 0.000 1.009 9 V HN 1.512 nan 8.190 nan 0.000 0.426 10 G N 4.437 112.957 108.800 -0.468 0.000 2.663 10 G HA2 0.674 4.634 3.960 -0.000 0.000 0.299 10 G HA3 0.674 4.634 3.960 -0.000 0.000 0.299 10 G C -1.810 172.795 174.900 -0.491 0.000 1.372 10 G CA -1.010 43.645 45.100 -0.741 0.000 0.781 10 G HN 0.842 nan 8.290 nan 0.000 0.491 11 R N -0.663 119.643 120.500 -0.323 0.000 2.561 11 R HA 0.624 4.964 4.340 -0.000 0.000 0.297 11 R C 0.537 176.767 176.300 -0.118 0.000 0.969 11 R CA 0.000 56.053 56.100 -0.079 0.000 0.879 11 R CB 1.567 31.963 30.300 0.160 0.000 1.178 11 R HN 0.884 nan 8.270 nan 0.000 0.445 12 G N 0.892 109.608 108.800 -0.139 0.000 2.563 12 G HA2 0.154 4.114 3.960 -0.000 0.000 0.283 12 G HA3 0.154 4.114 3.960 -0.000 0.000 0.283 12 G C 0.711 175.574 174.900 -0.062 0.000 1.309 12 G CA -0.554 44.456 45.100 -0.150 0.000 1.022 12 G HN 0.430 nan 8.290 nan 0.000 0.501 13 V N -0.051 119.835 119.914 -0.047 0.000 2.392 13 V HA -0.139 3.980 4.120 -0.000 0.000 0.249 13 V C 2.501 178.610 176.094 0.025 0.000 1.059 13 V CA 1.406 63.708 62.300 0.002 0.000 1.051 13 V CB -0.584 31.248 31.823 0.015 0.000 0.658 13 V HN 0.455 nan 8.190 nan 0.000 0.455 14 L N 0.128 121.364 121.223 0.021 0.000 2.612 14 L HA 0.306 4.646 4.340 -0.000 0.000 0.230 14 L C 1.695 178.576 176.870 0.019 0.000 1.140 14 L CA 0.773 55.629 54.840 0.026 0.000 0.896 14 L CB -0.442 41.634 42.059 0.030 0.000 1.065 14 L HN 0.563 nan 8.230 nan 0.000 0.447 15 G N 0.558 109.368 108.800 0.016 0.000 2.157 15 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.248 15 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.248 15 G C -0.042 174.869 174.900 0.018 0.000 0.979 15 G CA 0.269 45.385 45.100 0.027 0.000 0.650 15 G HN 0.534 nan 8.290 nan 0.000 0.529 16 D N 0.127 120.519 120.400 -0.014 0.000 2.255 16 D HA 0.434 5.074 4.640 -0.000 0.000 0.249 16 D C 0.207 176.473 176.300 -0.057 0.000 1.078 16 D CA -0.418 53.561 54.000 -0.034 0.000 0.896 16 D CB 1.196 41.960 40.800 -0.059 0.000 1.194 16 D HN 0.430 nan 8.370 nan 0.000 0.429 17 Q N 1.024 120.808 119.800 -0.028 0.000 2.261 17 Q HA 0.278 4.618 4.340 -0.000 0.000 0.252 17 Q C -0.615 175.310 176.000 -0.124 0.000 0.915 17 Q CA -0.630 55.163 55.803 -0.016 0.000 0.915 17 Q CB 0.780 29.572 28.738 0.091 0.000 1.204 17 Q HN 0.561 nan 8.270 nan 0.000 0.421 18 K N 2.320 122.602 120.400 -0.196 0.000 2.556 18 K HA 0.427 4.747 4.320 -0.000 0.000 0.274 18 K C -1.267 175.224 176.600 -0.182 0.000 0.966 18 K CA -0.965 55.156 56.287 -0.277 0.000 0.865 18 K CB 1.079 33.180 32.500 -0.665 0.000 1.444 18 K HN 0.477 nan 8.250 nan 0.000 0.433 19 N N 1.766 120.421 118.700 -0.074 0.000 2.498 19 N HA 0.472 5.212 4.740 -0.000 0.000 0.287 19 N C -0.201 175.338 175.510 0.048 0.000 1.097 19 N CA -0.422 52.622 53.050 -0.011 0.000 0.973 19 N CB 1.233 39.737 38.487 0.029 0.000 1.153 19 N HN 0.582 nan 8.380 nan 0.000 0.472 20 I N -1.550 119.017 120.570 -0.006 0.000 2.730 20 I HA 0.476 4.646 4.170 -0.000 0.000 0.298 20 I C -0.683 175.446 176.117 0.020 0.000 1.089 20 I CA -1.127 60.185 61.300 0.020 0.000 1.041 20 I CB 1.907 39.851 38.000 -0.094 0.000 1.235 20 I HN 0.141 nan 8.210 nan 0.000 0.423 21 N N 3.082 121.812 118.700 0.050 0.000 2.458 21 N HA 0.463 5.203 4.740 -0.000 0.000 0.270 21 N C -0.328 175.255 175.510 0.121 0.000 1.102 21 N CA -0.090 52.993 53.050 0.055 0.000 0.967 21 N CB 1.221 39.701 38.487 -0.012 0.000 1.078 21 N HN 0.840 nan 8.380 nan 0.000 0.471 22 T N -1.483 113.139 114.554 0.113 0.000 2.858 22 T HA 0.612 4.962 4.350 -0.000 0.000 0.285 22 T C -0.405 174.416 174.700 0.201 0.000 1.052 22 T CA -0.810 61.385 62.100 0.158 0.000 1.009 22 T CB 1.674 70.691 68.868 0.248 0.000 1.241 22 T HN 0.175 nan 8.240 nan 0.000 0.542 23 T N 1.420 116.132 114.554 0.264 0.000 2.848 23 T HA 0.484 4.834 4.350 -0.000 0.000 0.285 23 T C -1.929 172.979 174.700 0.347 0.000 0.995 23 T CA -0.458 61.792 62.100 0.250 0.000 0.970 23 T CB 0.960 69.923 68.868 0.158 0.000 0.976 23 T HN 0.626 nan 8.240 nan 0.000 0.441 24 Y N 2.288 122.646 120.300 0.097 0.000 2.328 24 Y HA 0.613 5.163 4.550 -0.000 0.000 0.337 24 Y C -0.029 175.857 175.900 -0.024 0.000 1.008 24 Y CA -0.849 57.196 58.100 -0.092 0.000 1.129 24 Y CB 1.307 39.622 38.460 -0.243 0.000 1.185 24 Y HN 0.581 nan 8.280 nan 0.000 0.476 25 S N 4.704 120.097 115.700 -0.512 0.000 2.548 25 S HA 0.362 4.832 4.470 -0.000 0.000 0.168 25 S C 0.045 174.439 174.600 -0.343 0.000 1.068 25 S CA 0.327 58.269 58.200 -0.429 0.000 1.129 25 S CB -0.391 62.756 63.200 -0.088 0.000 1.435 25 S HN 1.024 nan 8.310 nan 0.000 0.410 26 T N 1.853 115.976 114.554 -0.718 0.000 13.029 26 T HA -0.252 4.097 4.350 -0.000 0.000 0.417 26 T C -0.061 174.406 174.700 -0.387 0.000 1.457 26 T CA 2.011 63.862 62.100 -0.416 0.000 2.388 26 T CB -1.454 67.316 68.868 -0.164 0.000 2.799 26 T HN 0.655 nan 8.240 nan 0.000 0.661 27 Y N -0.371 119.808 120.300 -0.201 0.000 2.568 27 Y HA 0.628 5.178 4.550 -0.000 0.000 0.327 27 Y C -0.191 175.558 175.900 -0.252 0.000 1.163 27 Y CA -1.083 56.880 58.100 -0.227 0.000 1.219 27 Y CB 0.862 39.034 38.460 -0.480 0.000 1.308 27 Y HN 0.243 nan 8.280 nan 0.000 0.503 28 Y N 0.808 121.203 120.300 0.158 0.000 2.335 28 Y HA 0.360 4.910 4.550 -0.000 0.000 0.339 28 Y C -1.031 174.920 175.900 0.084 0.000 0.987 28 Y CA -0.756 57.486 58.100 0.236 0.000 1.140 28 Y CB 0.367 38.973 38.460 0.244 0.000 1.173 28 Y HN 0.377 nan 8.280 nan 0.000 0.486 29 Y N 2.258 122.767 120.300 0.348 0.000 2.457 29 Y HA 0.392 4.942 4.550 -0.000 0.000 0.333 29 Y C 0.015 175.988 175.900 0.121 0.000 1.119 29 Y CA -1.170 57.074 58.100 0.240 0.000 1.143 29 Y CB 1.117 39.658 38.460 0.135 0.000 1.230 29 Y HN 0.400 nan 8.280 nan 0.000 0.469 30 L N 3.347 124.664 121.223 0.157 0.000 2.384 30 L HA 0.187 4.527 4.340 -0.000 0.000 0.258 30 L C -0.329 176.418 176.870 -0.204 0.000 1.266 30 L CA 0.277 54.897 54.840 -0.366 0.000 1.162 30 L CB -0.364 41.319 42.059 -0.626 0.000 1.375 30 L HN 0.573 nan 8.230 nan 0.000 0.420 31 Q N 1.826 121.599 119.800 -0.045 0.000 2.294 31 Q HA 0.183 4.523 4.340 -0.000 0.000 0.264 31 Q C -1.370 174.575 176.000 -0.092 0.000 0.992 31 Q CA -0.722 54.989 55.803 -0.154 0.000 0.747 31 Q CB 2.133 30.774 28.738 -0.162 0.000 1.262 31 Q HN 0.254 nan 8.270 nan 0.000 0.452 32 D N 3.205 123.511 120.400 -0.156 0.000 2.396 32 D HA 0.187 4.827 4.640 -0.000 0.000 0.225 32 D C -0.284 175.864 176.300 -0.254 0.000 1.121 32 D CA -0.165 53.736 54.000 -0.166 0.000 0.853 32 D CB 0.807 41.435 40.800 -0.288 0.000 1.043 32 D HN 0.686 nan 8.370 nan 0.000 0.500 33 N N 1.185 119.788 118.700 -0.162 0.000 2.398 33 N HA -0.049 4.691 4.740 -0.000 0.000 0.188 33 N C 1.351 176.788 175.510 -0.121 0.000 1.122 33 N CA 0.381 53.350 53.050 -0.135 0.000 0.866 33 N CB 0.492 38.940 38.487 -0.065 0.000 0.970 33 N HN 0.443 nan 8.380 nan 0.000 0.462 34 T N -1.913 112.556 114.554 -0.141 0.000 3.088 34 T HA 0.133 4.483 4.350 -0.000 0.000 0.259 34 T C 0.688 175.273 174.700 -0.193 0.000 1.122 34 T CA 0.128 62.152 62.100 -0.127 0.000 1.095 34 T CB 0.138 68.945 68.868 -0.102 0.000 0.930 34 T HN 0.000 nan 8.240 nan 0.000 0.508 35 R N 1.067 121.371 120.500 -0.328 0.000 2.388 35 R HA 0.556 4.896 4.340 -0.000 0.000 0.314 35 R C 1.112 177.090 176.300 -0.537 0.000 0.959 35 R CA -0.185 55.535 56.100 -0.632 0.000 0.851 35 R CB 1.349 31.011 30.300 -1.065 0.000 1.168 35 R HN 0.353 nan 8.270 nan 0.000 0.472 36 G N 2.945 111.595 108.800 -0.249 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 0.376 175.254 174.900 -0.036 0.000 1.270 36 G CA 0.218 45.299 45.100 -0.031 0.000 0.988 36 G HN 0.630 nan 8.290 nan 0.000 0.551 37 N N 3.176 121.886 118.700 0.016 0.000 2.434 37 N HA 0.379 5.119 4.740 -0.000 0.000 0.196 37 N C 1.046 176.640 175.510 0.142 0.000 1.183 37 N CA 1.766 54.861 53.050 0.074 0.000 0.849 37 N CB 0.018 38.560 38.487 0.092 0.000 0.992 37 N HN 1.883 nan 8.380 nan 0.000 0.460 38 G N 0.387 109.187 108.800 -0.000 0.000 2.587 38 G HA2 -0.116 3.843 3.960 -0.000 0.000 0.686 38 G HA3 -0.116 3.843 3.960 -0.000 0.000 0.686 38 G C -1.156 173.670 174.900 -0.122 0.000 1.236 38 G CA -0.911 44.097 45.100 -0.154 0.000 0.820 38 G HN 0.098 nan 8.290 nan 0.000 0.645 39 I N 0.540 120.889 120.570 -0.368 0.000 2.418 39 I HA 0.570 4.740 4.170 -0.000 0.000 0.287 39 I C -0.564 175.416 176.117 -0.228 0.000 1.008 39 I CA -0.630 60.582 61.300 -0.146 0.000 1.104 39 I CB 1.476 39.318 38.000 -0.265 0.000 1.264 39 I HN 0.352 nan 8.210 nan 0.000 0.438 40 F N 3.289 123.355 119.950 0.194 0.000 2.507 40 F HA 0.493 5.020 4.527 -0.000 0.000 0.325 40 F C 0.227 176.150 175.800 0.205 0.000 1.116 40 F CA -0.672 57.426 58.000 0.163 0.000 0.930 40 F CB 2.241 41.328 39.000 0.145 0.000 1.146 40 F HN 0.212 nan 8.300 nan 0.000 0.447 41 T N 2.600 117.281 114.554 0.211 0.000 2.792 41 T HA 0.514 4.864 4.350 -0.000 0.000 0.280 41 T C -1.183 173.596 174.700 0.132 0.000 0.990 41 T CA -0.641 61.598 62.100 0.231 0.000 0.960 41 T CB 0.654 69.589 68.868 0.111 0.000 0.939 41 T HN 0.238 nan 8.240 nan 0.000 0.439 42 Y N 0.894 121.381 120.300 0.312 0.000 2.528 42 Y HA 0.541 5.091 4.550 -0.000 0.000 0.335 42 Y C 0.256 176.400 175.900 0.407 0.000 1.093 42 Y CA -1.478 56.820 58.100 0.331 0.000 1.134 42 Y CB 1.044 39.632 38.460 0.212 0.000 1.253 42 Y HN 0.461 nan 8.280 nan 0.000 0.478 43 D N 0.527 121.226 120.400 0.498 0.000 2.329 43 D HA 0.441 5.081 4.640 -0.000 0.000 0.232 43 D C 0.131 176.581 176.300 0.249 0.000 1.088 43 D CA -0.261 53.958 54.000 0.366 0.000 0.835 43 D CB 1.621 42.395 40.800 -0.043 0.000 1.078 43 D HN 0.663 nan 8.370 nan 0.000 0.495 44 A N 3.984 126.960 122.820 0.260 0.000 2.251 44 A HA 0.055 4.375 4.320 -0.000 0.000 0.209 44 A C 0.891 178.545 177.584 0.116 0.000 1.187 44 A CA 0.057 52.211 52.037 0.195 0.000 0.823 44 A CB -0.412 18.743 19.000 0.258 0.000 0.846 44 A HN 0.746 nan 8.150 nan 0.000 0.486 45 K N -1.898 118.536 120.400 0.058 0.000 3.071 45 K HA -0.291 4.029 4.320 -0.000 0.000 0.262 45 K C -0.465 176.102 176.600 -0.056 0.000 0.977 45 K CA 0.716 56.940 56.287 -0.105 0.000 0.721 45 K CB -2.170 30.301 32.500 -0.050 0.000 1.293 45 K HN 0.586 nan 8.250 nan 0.000 0.475 46 Y N -3.449 116.942 120.300 0.151 0.000 4.881 46 Y HA -0.346 4.204 4.550 -0.000 0.000 0.241 46 Y C 0.790 176.678 175.900 -0.021 0.000 0.985 46 Y CA 1.121 59.267 58.100 0.076 0.000 1.976 46 Y CB -1.532 36.968 38.460 0.067 0.000 1.528 46 Y HN 0.305 nan 8.280 nan 0.000 0.581 47 R N -0.141 120.410 120.500 0.085 0.000 2.705 47 R HA 0.653 4.993 4.340 -0.000 0.000 0.246 47 R C 1.383 177.594 176.300 -0.148 0.000 1.142 47 R CA 0.285 56.377 56.100 -0.013 0.000 1.114 47 R CB 0.280 30.592 30.300 0.019 0.000 1.256 47 R HN 0.214 nan 8.270 nan 0.000 0.536 48 T N -3.848 110.612 114.554 -0.157 0.000 3.054 48 T HA 0.035 4.385 4.350 -0.000 0.000 0.255 48 T C 0.584 175.339 174.700 0.091 0.000 1.035 48 T CA -0.362 61.630 62.100 -0.181 0.000 0.941 48 T CB -0.160 68.580 68.868 -0.212 0.000 1.026 48 T HN 0.607 nan 8.240 nan 0.000 0.533 49 T N 1.840 116.425 114.554 0.052 0.000 2.851 49 T HA 0.640 4.990 4.350 -0.000 0.000 0.298 49 T C -0.166 174.573 174.700 0.065 0.000 0.977 49 T CA -0.745 61.386 62.100 0.051 0.000 1.126 49 T CB 0.752 69.633 68.868 0.023 0.000 0.916 49 T HN 0.278 nan 8.240 nan 0.000 0.529 50 L N 4.567 125.806 121.223 0.028 0.000 2.333 50 L HA 0.463 4.803 4.340 -0.000 0.000 0.269 50 L C -1.062 175.745 176.870 -0.104 0.000 1.010 50 L CA -2.409 52.411 54.840 -0.034 0.000 0.818 50 L CB 2.336 44.354 42.059 -0.068 0.000 1.306 50 L HN 0.507 nan 8.230 nan 0.000 0.430 51 P HA 0.151 nan 4.420 nan 0.000 0.245 51 P C 0.550 177.788 177.300 -0.104 0.000 1.203 51 P CA 0.671 63.591 63.100 -0.300 0.000 0.792 51 P CB 1.054 32.270 31.700 -0.806 0.000 0.997 52 G N 0.791 109.586 108.800 -0.009 0.000 2.451 52 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.208 52 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.208 52 G C -0.719 174.312 174.900 0.218 0.000 1.248 52 G CA -0.134 45.035 45.100 0.115 0.000 0.989 52 G HN 0.519 nan 8.290 nan 0.000 0.559 53 S N -0.499 115.353 115.700 0.253 0.000 2.472 53 S HA 0.669 5.139 4.470 -0.000 0.000 0.303 53 S C -0.095 174.679 174.600 0.291 0.000 1.099 53 S CA -0.283 58.066 58.200 0.249 0.000 1.077 53 S CB 1.949 65.198 63.200 0.082 0.000 1.031 53 S HN 1.854 nan 8.310 nan 0.000 0.487 54 L N 4.292 125.632 121.223 0.195 0.000 2.578 54 L HA 0.130 4.470 4.340 -0.000 0.000 0.279 54 L C 0.181 177.150 176.870 0.164 0.000 1.227 54 L CA -0.035 54.748 54.840 -0.095 0.000 0.900 54 L CB -0.167 41.846 42.059 -0.076 0.000 1.144 54 L HN 0.873 nan 8.230 nan 0.000 0.496 55 W N 7.023 128.325 121.300 0.002 0.000 2.505 55 W HA 0.339 4.999 4.660 -0.000 0.000 0.332 55 W C -0.436 176.116 176.519 0.056 0.000 1.434 55 W CA -0.117 57.263 57.345 0.058 0.000 1.320 55 W CB 0.325 29.801 29.460 0.027 0.000 1.363 55 W HN 0.741 nan 8.180 nan 0.000 0.565 56 A N 5.202 127.933 122.820 -0.148 0.000 2.342 56 A HA 0.474 4.794 4.320 -0.000 0.000 0.323 56 A C -1.400 176.083 177.584 -0.170 0.000 1.125 56 A CA -0.567 51.234 52.037 -0.395 0.000 0.785 56 A CB 1.542 20.042 19.000 -0.833 0.000 1.221 56 A HN 0.594 nan 8.150 nan 0.000 0.463 57 D N 0.919 121.349 120.400 0.049 0.000 2.819 57 D HA 0.600 5.240 4.640 -0.000 0.000 0.232 57 D C 0.702 177.163 176.300 0.269 0.000 1.160 57 D CA 0.176 54.235 54.000 0.098 0.000 0.858 57 D CB 1.976 42.694 40.800 -0.137 0.000 1.610 57 D HN 0.469 nan 8.370 nan 0.000 0.481 58 A N 2.678 125.632 122.820 0.224 0.000 1.968 58 A HA -0.012 4.308 4.320 -0.000 0.000 0.217 58 A C 1.146 178.850 177.584 0.200 0.000 1.169 58 A CA 1.547 53.720 52.037 0.227 0.000 0.638 58 A CB -0.131 18.947 19.000 0.130 0.000 0.812 58 A HN 0.686 nan 8.150 nan 0.000 0.446 59 D N -3.850 116.553 120.400 0.005 0.000 2.503 59 D HA 0.082 4.722 4.640 -0.000 0.000 0.218 59 D C 0.359 176.348 176.300 -0.519 0.000 1.183 59 D CA 0.125 54.036 54.000 -0.147 0.000 0.827 59 D CB -0.588 40.149 40.800 -0.105 0.000 1.034 59 D HN 0.129 nan 8.370 nan 0.000 0.510 60 N N 0.181 118.475 118.700 -0.676 0.000 2.782 60 N HA -0.201 4.539 4.740 -0.000 0.000 0.251 60 N C -1.171 174.105 175.510 -0.389 0.000 1.101 60 N CA 0.783 53.425 53.050 -0.681 0.000 0.764 60 N CB -1.109 36.640 38.487 -1.230 0.000 1.122 60 N HN 0.547 nan 8.380 nan 0.000 0.561 61 Q N -0.418 119.068 119.800 -0.523 0.000 2.325 61 Q HA 0.405 4.744 4.340 -0.000 0.000 0.270 61 Q C -0.838 174.844 176.000 -0.529 0.000 1.020 61 Q CA -0.455 55.177 55.803 -0.284 0.000 0.785 61 Q CB 0.782 29.523 28.738 0.005 0.000 1.259 61 Q HN 0.221 nan 8.270 nan 0.000 0.452 62 F N 2.245 121.935 119.950 -0.433 0.000 2.438 62 F HA 0.324 4.851 4.527 -0.000 0.000 0.315 62 F C -0.061 175.470 175.800 -0.448 0.000 1.258 62 F CA -0.421 57.383 58.000 -0.326 0.000 1.180 62 F CB 0.217 39.026 39.000 -0.319 0.000 1.412 62 F HN 0.545 nan 8.300 nan 0.000 0.544 63 F N 0.583 120.594 119.950 0.102 0.000 2.678 63 F HA 0.437 4.964 4.527 -0.000 0.000 0.305 63 F C 1.392 177.244 175.800 0.087 0.000 1.090 63 F CA -0.553 57.491 58.000 0.073 0.000 1.272 63 F CB -0.200 38.820 39.000 0.033 0.000 1.060 63 F HN 0.207 nan 8.300 nan 0.000 0.576 64 A N 0.226 123.194 122.820 0.247 0.000 2.371 64 A HA 0.376 4.696 4.320 -0.000 0.000 0.257 64 A C 1.561 179.290 177.584 0.242 0.000 1.089 64 A CA 0.343 52.520 52.037 0.233 0.000 0.794 64 A CB 0.266 19.410 19.000 0.241 0.000 1.029 64 A HN 0.334 nan 8.150 nan 0.000 0.488 65 S N 1.066 116.903 115.700 0.228 0.000 2.383 65 S HA -0.271 4.199 4.470 -0.000 0.000 0.229 65 S C 1.662 176.445 174.600 0.304 0.000 1.030 65 S CA 1.908 60.242 58.200 0.224 0.000 1.002 65 S CB -0.766 62.555 63.200 0.201 0.000 0.829 65 S HN 0.837 nan 8.310 nan 0.000 0.467 66 Y N 2.852 123.301 120.300 0.247 0.000 2.352 66 Y HA -0.065 4.485 4.550 -0.000 0.000 0.292 66 Y C 1.459 177.677 175.900 0.530 0.000 1.136 66 Y CA 1.521 59.840 58.100 0.365 0.000 1.227 66 Y CB -0.334 38.272 38.460 0.243 0.000 0.991 66 Y HN 0.242 nan 8.280 nan 0.000 0.545 67 D N -0.326 120.334 120.400 0.434 0.000 2.234 67 D HA -0.069 4.571 4.640 -0.000 0.000 0.205 67 D C 2.315 178.554 176.300 -0.103 0.000 0.962 67 D CA 1.006 55.144 54.000 0.230 0.000 0.855 67 D CB -0.559 40.419 40.800 0.296 0.000 0.951 67 D HN 0.416 nan 8.370 nan 0.000 0.500 68 A N 2.032 124.841 122.820 -0.019 0.000 1.896 68 A HA -0.201 4.119 4.320 -0.000 0.000 0.220 68 A C -0.152 177.305 177.584 -0.211 0.000 1.206 68 A CA 1.894 53.873 52.037 -0.097 0.000 0.647 68 A CB -1.702 17.293 19.000 -0.007 0.000 0.828 68 A HN 0.213 nan 8.150 nan 0.000 0.455 69 P HA -0.071 nan 4.420 nan 0.000 0.218 69 P C 1.661 178.705 177.300 -0.426 0.000 1.149 69 P CA 1.810 64.714 63.100 -0.326 0.000 0.817 69 P CB -0.113 31.335 31.700 -0.420 0.000 0.785 70 A N -0.642 121.822 122.820 -0.593 0.000 1.898 70 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 70 A C 2.320 179.545 177.584 -0.599 0.000 1.181 70 A CA 1.536 53.123 52.037 -0.750 0.000 0.620 70 A CB -1.664 16.348 19.000 -1.647 0.000 0.819 70 A HN -0.001 nan 8.150 nan 0.000 0.442 71 V N 0.757 120.327 119.914 -0.573 0.000 2.287 71 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 71 V C 2.208 178.083 176.094 -0.366 0.000 1.053 71 V CA 2.474 64.481 62.300 -0.488 0.000 1.027 71 V CB -0.755 30.815 31.823 -0.423 0.000 0.646 71 V HN 0.506 nan 8.190 nan 0.000 0.447 72 D N -0.043 120.141 120.400 -0.360 0.000 2.149 72 D HA -0.059 4.581 4.640 -0.000 0.000 0.201 72 D C 2.211 178.358 176.300 -0.256 0.000 0.972 72 D CA 1.502 55.266 54.000 -0.394 0.000 0.835 72 D CB -0.300 40.364 40.800 -0.226 0.000 0.966 72 D HN 0.429 nan 8.370 nan 0.000 0.476 73 A N 0.234 122.900 122.820 -0.257 0.000 1.902 73 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 73 A C 2.046 179.614 177.584 -0.027 0.000 1.181 73 A CA 1.797 53.706 52.037 -0.214 0.000 0.623 73 A CB -0.783 18.053 19.000 -0.275 0.000 0.818 73 A HN 0.267 nan 8.150 nan 0.000 0.443 74 H N -2.412 116.550 119.070 -0.181 0.000 2.326 74 H HA -0.141 4.415 4.556 -0.000 0.000 0.301 74 H C 1.860 177.118 175.328 -0.116 0.000 1.081 74 H CA 2.174 58.133 56.048 -0.148 0.000 1.334 74 H CB -0.414 29.192 29.762 -0.261 0.000 1.385 74 H HN 0.550 nan 8.280 nan 0.000 0.504 75 Y N -0.414 119.737 120.300 -0.249 0.000 2.163 75 Y HA -0.270 4.279 4.550 -0.000 0.000 0.288 75 Y C 1.645 177.429 175.900 -0.194 0.000 1.136 75 Y CA 1.676 59.590 58.100 -0.311 0.000 1.147 75 Y CB -0.426 37.757 38.460 -0.461 0.000 0.987 75 Y HN 0.234 nan 8.280 nan 0.000 0.509 76 Y N -0.466 119.892 120.300 0.096 0.000 2.373 76 Y HA -0.020 4.530 4.550 -0.000 0.000 0.293 76 Y C 2.501 178.412 175.900 0.017 0.000 1.129 76 Y CA 0.438 58.572 58.100 0.056 0.000 1.226 76 Y CB -1.232 37.274 38.460 0.076 0.000 1.000 76 Y HN 0.246 nan 8.280 nan 0.000 0.549 77 A N 0.000 122.902 122.820 0.136 0.000 1.930 77 A HA -0.053 4.267 4.320 -0.000 0.000 0.217 77 A C 2.633 180.261 177.584 0.072 0.000 1.175 77 A CA 1.610 53.726 52.037 0.132 0.000 0.627 77 A CB -1.301 17.763 19.000 0.107 0.000 0.815 77 A HN 0.432 nan 8.150 nan 0.000 0.443 78 G N -0.498 108.247 108.800 -0.092 0.000 2.402 78 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.216 78 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.216 78 G C 1.493 176.386 174.900 -0.011 0.000 1.162 78 G CA 1.202 46.218 45.100 -0.140 0.000 0.777 78 G HN 0.301 nan 8.290 nan 0.000 0.539 79 V N 1.097 120.987 119.914 -0.041 0.000 2.343 79 V HA -0.181 3.939 4.120 -0.000 0.000 0.247 79 V C 3.152 179.372 176.094 0.211 0.000 1.051 79 V CA 2.329 64.690 62.300 0.102 0.000 1.036 79 V CB -0.911 31.008 31.823 0.160 0.000 0.654 79 V HN 0.385 nan 8.190 nan 0.000 0.451 80 T N -0.875 113.800 114.554 0.202 0.000 2.777 80 T HA -0.222 4.128 4.350 -0.000 0.000 0.266 80 T C 1.753 176.633 174.700 0.300 0.000 1.040 80 T CA 1.955 64.192 62.100 0.229 0.000 1.141 80 T CB -0.381 68.635 68.868 0.247 0.000 0.868 80 T HN 0.591 nan 8.240 nan 0.000 0.444 81 Y N 2.444 122.834 120.300 0.149 0.000 2.181 81 Y HA -0.183 4.367 4.550 -0.000 0.000 0.288 81 Y C 1.943 177.889 175.900 0.076 0.000 1.146 81 Y CA 1.459 59.631 58.100 0.119 0.000 1.164 81 Y CB -0.439 38.046 38.460 0.041 0.000 0.982 81 Y HN 0.116 nan 8.280 nan 0.000 0.515 82 D N -0.835 119.730 120.400 0.275 0.000 2.117 82 D HA -0.232 4.408 4.640 -0.000 0.000 0.197 82 D C 1.918 178.159 176.300 -0.098 0.000 0.987 82 D CA 1.671 55.766 54.000 0.158 0.000 0.829 82 D CB -0.860 40.093 40.800 0.256 0.000 0.961 82 D HN 0.521 nan 8.370 nan 0.000 0.460 83 Y N 0.513 120.594 120.300 -0.364 0.000 2.097 83 Y HA -0.323 4.227 4.550 -0.000 0.000 0.282 83 Y C 2.116 177.666 175.900 -0.584 0.000 1.152 83 Y CA 1.610 59.189 58.100 -0.868 0.000 1.136 83 Y CB -0.732 37.238 38.460 -0.817 0.000 0.975 83 Y HN -0.057 nan 8.280 nan 0.000 0.498 84 Y N 0.752 120.829 120.300 -0.371 0.000 2.224 84 Y HA -0.204 4.346 4.550 -0.000 0.000 0.289 84 Y C 2.687 178.297 175.900 -0.483 0.000 1.146 84 Y CA 2.054 59.899 58.100 -0.425 0.000 1.182 84 Y CB -0.507 37.806 38.460 -0.246 0.000 0.983 84 Y HN 0.168 nan 8.280 nan 0.000 0.524 85 K N -0.003 120.193 120.400 -0.340 0.000 2.007 85 K HA -0.143 4.177 4.320 -0.000 0.000 0.206 85 K C 1.683 178.118 176.600 -0.274 0.000 1.047 85 K CA 1.522 57.614 56.287 -0.326 0.000 0.937 85 K CB -0.060 32.225 32.500 -0.358 0.000 0.718 85 K HN 0.215 nan 8.250 nan 0.000 0.438 86 N N 0.289 118.820 118.700 -0.281 0.000 2.216 86 N HA -0.101 4.639 4.740 -0.000 0.000 0.183 86 N C 1.778 177.080 175.510 -0.347 0.000 1.017 86 N CA 1.107 54.020 53.050 -0.230 0.000 0.861 86 N CB 0.030 38.457 38.487 -0.099 0.000 0.986 86 N HN 0.048 nan 8.380 nan 0.000 0.428 87 V N 0.333 119.867 119.914 -0.632 0.000 2.685 87 V HA -0.025 4.095 4.120 -0.000 0.000 0.244 87 V C 1.165 176.699 176.094 -0.933 0.000 1.054 87 V CA 1.075 62.875 62.300 -0.834 0.000 1.076 87 V CB -0.253 30.781 31.823 -1.315 0.000 0.725 87 V HN 0.345 nan 8.190 nan 0.000 0.467 88 H N -0.718 117.991 119.070 -0.602 0.000 2.893 88 H HA 0.257 4.813 4.556 -0.000 0.000 0.270 88 H C 0.906 175.988 175.328 -0.410 0.000 1.095 88 H CA 0.187 55.858 56.048 -0.629 0.000 1.186 88 H CB 0.074 29.138 29.762 -1.164 0.000 1.562 88 H HN 0.454 nan 8.280 nan 0.000 0.536 89 N N 1.568 120.126 118.700 -0.237 0.000 2.727 89 N HA -0.223 4.517 4.740 -0.000 0.000 0.249 89 N C -0.317 175.122 175.510 -0.118 0.000 1.048 89 N CA 0.309 53.267 53.050 -0.153 0.000 0.714 89 N CB -0.801 37.626 38.487 -0.100 0.000 0.959 89 N HN 0.385 nan 8.380 nan 0.000 0.544 90 R N 0.689 121.101 120.500 -0.146 0.000 2.387 90 R HA 0.421 4.761 4.340 -0.000 0.000 0.314 90 R C -0.487 175.681 176.300 -0.221 0.000 0.958 90 R CA -0.727 55.302 56.100 -0.118 0.000 0.846 90 R CB 0.629 30.898 30.300 -0.053 0.000 1.147 90 R HN 0.230 nan 8.270 nan 0.000 0.447 91 L N 4.333 125.434 121.223 -0.202 0.000 2.282 91 L HA 0.216 4.556 4.340 -0.000 0.000 0.287 91 L C 0.486 177.204 176.870 -0.254 0.000 1.075 91 L CA 0.060 54.757 54.840 -0.239 0.000 0.839 91 L CB 0.863 42.858 42.059 -0.107 0.000 1.219 91 L HN 0.957 nan 8.230 nan 0.000 0.434 92 S N 1.879 117.365 115.700 -0.356 0.000 3.654 92 S HA -0.293 4.177 4.470 -0.000 0.000 0.640 92 S C 0.874 175.267 174.600 -0.345 0.000 2.223 92 S CA 1.063 59.122 58.200 -0.235 0.000 2.391 92 S CB -0.379 62.705 63.200 -0.193 0.000 0.328 92 S HN 0.718 nan 8.310 nan 0.000 1.790 93 Y N 0.969 121.100 120.300 -0.282 0.000 2.352 93 Y HA 0.146 4.696 4.550 -0.000 0.000 0.292 93 Y C 1.850 177.473 175.900 -0.461 0.000 1.136 93 Y CA 1.383 59.234 58.100 -0.414 0.000 1.227 93 Y CB -0.565 37.639 38.460 -0.426 0.000 0.991 93 Y HN 0.626 nan 8.280 nan 0.000 0.545 94 D N -0.602 119.355 120.400 -0.739 0.000 2.349 94 D HA 0.144 4.784 4.640 -0.000 0.000 0.214 94 D C 1.815 177.927 176.300 -0.313 0.000 1.063 94 D CA 0.534 54.126 54.000 -0.679 0.000 0.847 94 D CB -0.055 40.155 40.800 -0.984 0.000 0.933 94 D HN 0.520 nan 8.370 nan 0.000 0.513 95 G N 1.097 109.728 108.800 -0.282 0.000 2.179 95 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.260 95 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.260 95 G C 0.557 175.371 174.900 -0.143 0.000 0.977 95 G CA 0.354 45.353 45.100 -0.169 0.000 0.641 95 G HN 0.530 nan 8.290 nan 0.000 0.533 96 N N 0.477 119.067 118.700 -0.182 0.000 2.451 96 N HA 0.203 4.943 4.740 -0.000 0.000 0.271 96 N C 0.507 175.946 175.510 -0.119 0.000 1.410 96 N CA 0.297 53.275 53.050 -0.121 0.000 0.884 96 N CB -0.569 37.862 38.487 -0.094 0.000 1.332 96 N HN 0.422 nan 8.380 nan 0.000 0.498 97 N N -0.464 118.160 118.700 -0.127 0.000 2.754 97 N HA -0.209 4.531 4.740 -0.000 0.000 0.248 97 N C -0.647 174.801 175.510 -0.102 0.000 1.093 97 N CA 0.378 53.399 53.050 -0.048 0.000 0.699 97 N CB -0.771 37.730 38.487 0.023 0.000 1.016 97 N HN 0.409 nan 8.380 nan 0.000 0.552 98 A N 0.347 122.990 122.820 -0.295 0.000 2.531 98 A HA 0.515 4.835 4.320 -0.000 0.000 0.236 98 A C 1.001 178.511 177.584 -0.123 0.000 1.062 98 A CA 0.463 52.318 52.037 -0.303 0.000 0.760 98 A CB 0.324 18.910 19.000 -0.690 0.000 0.995 98 A HN 0.522 nan 8.150 nan 0.000 0.501 99 A N 2.217 125.085 122.820 0.080 0.000 2.511 99 A HA 0.462 4.782 4.320 -0.000 0.000 0.242 99 A C 0.111 177.928 177.584 0.388 0.000 1.069 99 A CA 0.080 52.277 52.037 0.267 0.000 0.763 99 A CB -0.231 18.961 19.000 0.319 0.000 1.001 99 A HN 0.729 nan 8.150 nan 0.000 0.498 100 I N 2.751 123.581 120.570 0.433 0.000 2.321 100 I HA 0.329 4.499 4.170 -0.000 0.000 0.291 100 I C 0.338 176.750 176.117 0.493 0.000 0.998 100 I CA -0.086 61.512 61.300 0.497 0.000 1.227 100 I CB 1.131 39.363 38.000 0.386 0.000 1.368 100 I HN 0.681 nan 8.210 nan 0.000 0.466 101 R N 4.343 125.117 120.500 0.458 0.000 2.562 101 R HA 0.702 5.041 4.340 -0.000 0.000 0.298 101 R C -1.054 175.458 176.300 0.353 0.000 0.961 101 R CA -0.667 55.706 56.100 0.455 0.000 0.881 101 R CB 2.292 32.782 30.300 0.317 0.000 1.159 101 R HN 0.509 nan 8.270 nan 0.000 0.450 102 S N 0.536 116.489 115.700 0.420 0.000 2.541 102 S HA 0.479 4.949 4.470 -0.000 0.000 0.280 102 S C -0.969 173.853 174.600 0.370 0.000 1.112 102 S CA -0.778 57.628 58.200 0.343 0.000 0.925 102 S CB 2.220 65.677 63.200 0.429 0.000 1.067 102 S HN 0.464 nan 8.310 nan 0.000 0.479 103 S N 1.690 117.525 115.700 0.226 0.000 2.502 103 S HA 0.727 5.197 4.470 -0.000 0.000 0.304 103 S C -0.087 174.663 174.600 0.249 0.000 1.097 103 S CA -0.749 57.596 58.200 0.242 0.000 1.045 103 S CB 1.385 64.643 63.200 0.097 0.000 1.019 103 S HN 0.683 nan 8.310 nan 0.000 0.481 104 V N 0.285 120.355 119.914 0.260 0.000 3.177 104 V HA 0.673 4.793 4.120 -0.000 0.000 0.319 104 V C 0.044 176.249 176.094 0.186 0.000 1.125 104 V CA -0.772 61.617 62.300 0.148 0.000 1.029 104 V CB 0.724 32.481 31.823 -0.109 0.000 1.119 104 V HN 0.986 nan 8.190 nan 0.000 0.452 105 H N -1.366 117.822 119.070 0.196 0.000 2.791 105 H HA -0.209 4.347 4.556 -0.000 0.000 0.302 105 H C -0.529 174.950 175.328 0.252 0.000 1.198 105 H CA 1.164 57.315 56.048 0.171 0.000 1.145 105 H CB -1.698 28.013 29.762 -0.085 0.000 1.385 105 H HN 0.937 nan 8.280 nan 0.000 0.409 106 Y N 1.161 121.598 120.300 0.229 0.000 2.436 106 Y HA 0.337 4.887 4.550 -0.000 0.000 0.336 106 Y C 1.138 177.129 175.900 0.152 0.000 1.049 106 Y CA 1.120 59.297 58.100 0.128 0.000 1.294 106 Y CB 0.613 39.077 38.460 0.006 0.000 1.179 106 Y HN 0.511 nan 8.280 nan 0.000 0.520 107 S N 3.566 119.056 115.700 -0.351 0.000 3.307 107 S HA -0.273 4.197 4.470 -0.000 0.000 0.634 107 S C -0.870 173.785 174.600 0.093 0.000 2.711 107 S CA 0.885 58.927 58.200 -0.263 0.000 2.940 107 S CB -0.656 62.229 63.200 -0.524 0.000 0.331 107 S HN 0.885 nan 8.310 nan 0.000 1.766 108 Q N 0.195 120.036 119.800 0.067 0.000 2.330 108 Q HA 0.507 4.847 4.340 -0.000 0.000 0.269 108 Q C 0.556 176.633 176.000 0.129 0.000 1.022 108 Q CA 0.017 55.862 55.803 0.069 0.000 0.796 108 Q CB 1.546 30.265 28.738 -0.030 0.000 1.271 108 Q HN 1.681 nan 8.270 nan 0.000 0.450 109 G N 2.103 110.994 108.800 0.152 0.000 2.305 109 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.287 109 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.287 109 G C -0.594 174.442 174.900 0.227 0.000 1.036 109 G CA 0.332 45.530 45.100 0.164 0.000 0.887 109 G HN 0.615 nan 8.290 nan 0.000 0.505 110 Y N 1.102 121.493 120.300 0.151 0.000 2.436 110 Y HA 0.396 4.946 4.550 -0.000 0.000 0.343 110 Y C 0.635 176.632 175.900 0.161 0.000 1.008 110 Y CA -1.249 56.955 58.100 0.174 0.000 1.241 110 Y CB 0.523 39.136 38.460 0.255 0.000 1.153 110 Y HN 0.154 nan 8.280 nan 0.000 0.521 111 N N 6.215 124.753 118.700 -0.270 0.000 3.052 111 N HA 0.079 4.819 4.740 -0.000 0.000 0.302 111 N C -0.827 174.366 175.510 -0.529 0.000 1.332 111 N CA 0.131 53.062 53.050 -0.198 0.000 1.129 111 N CB -0.481 38.100 38.487 0.157 0.000 1.436 111 N HN 0.630 nan 8.380 nan 0.000 0.536 112 N N -0.209 118.108 118.700 -0.638 0.000 3.227 112 N HA 0.571 5.311 4.740 -0.000 0.000 0.241 112 N C -1.843 173.663 175.510 -0.005 0.000 1.480 112 N CA -0.381 52.416 53.050 -0.421 0.000 0.886 112 N CB 1.875 40.120 38.487 -0.404 0.000 1.406 112 N HN 0.107 nan 8.380 nan 0.000 0.514 113 A N 0.368 123.247 122.820 0.099 0.000 2.572 113 A HA 0.827 5.147 4.320 -0.000 0.000 0.295 113 A C -1.736 175.960 177.584 0.186 0.000 1.072 113 A CA -0.519 51.547 52.037 0.048 0.000 0.691 113 A CB 0.913 19.906 19.000 -0.011 0.000 1.291 113 A HN 0.617 nan 8.150 nan 0.000 0.404 114 F N -1.640 118.232 119.950 -0.129 0.000 2.741 114 F HA 0.714 5.241 4.527 -0.000 0.000 0.311 114 F C -1.325 174.467 175.800 -0.014 0.000 1.149 114 F CA -1.356 56.637 58.000 -0.011 0.000 0.930 114 F CB 1.013 39.999 39.000 -0.023 0.000 1.312 114 F HN 0.816 nan 8.300 nan 0.000 0.450 115 W N 4.759 126.124 121.300 0.107 0.000 2.391 115 W HA 0.340 5.000 4.660 -0.000 0.000 0.311 115 W C -0.670 175.900 176.519 0.084 0.000 1.087 115 W CA -0.664 56.682 57.345 0.000 0.000 1.209 115 W CB 1.821 31.326 29.460 0.075 0.000 1.273 115 W HN 0.839 nan 8.180 nan 0.000 0.482 116 N N 4.018 122.356 118.700 -0.602 0.000 2.251 116 N HA 0.142 4.882 4.740 -0.000 0.000 0.217 116 N C 1.042 176.154 175.510 -0.664 0.000 1.124 116 N CA 0.412 53.218 53.050 -0.406 0.000 0.843 116 N CB 0.283 38.676 38.487 -0.156 0.000 1.024 116 N HN 0.801 nan 8.380 nan 0.000 0.501 117 G N -1.144 106.891 108.800 -1.275 0.000 2.213 117 G HA2 -0.275 3.684 3.960 -0.000 0.000 0.236 117 G HA3 -0.275 3.684 3.960 -0.000 0.000 0.236 117 G C 0.760 175.295 174.900 -0.607 0.000 0.991 117 G CA 0.403 45.135 45.100 -0.613 0.000 0.629 117 G HN 0.439 nan 8.290 nan 0.000 0.517 118 S N -0.636 114.447 115.700 -1.028 0.000 2.691 118 S HA 0.363 4.833 4.470 -0.000 0.000 0.258 118 S C 0.397 174.558 174.600 -0.731 0.000 1.078 118 S CA 1.082 58.927 58.200 -0.592 0.000 1.000 118 S CB 0.780 63.791 63.200 -0.315 0.000 0.942 118 S HN 1.213 nan 8.310 nan 0.000 0.521 119 Q N -0.418 118.727 119.800 -1.091 0.000 2.738 119 Q HA 0.551 4.890 4.340 -0.000 0.000 0.301 119 Q C -1.621 174.133 176.000 -0.410 0.000 0.901 119 Q CA -1.041 54.453 55.803 -0.516 0.000 0.756 119 Q CB 0.629 29.209 28.738 -0.263 0.000 1.463 119 Q HN -0.039 nan 8.270 nan 0.000 0.432 120 M N 1.473 121.039 119.600 -0.057 0.000 2.277 120 M HA 0.563 5.042 4.480 -0.000 0.000 0.350 120 M C -0.998 175.018 176.300 -0.472 0.000 1.180 120 M CA -0.681 54.522 55.300 -0.163 0.000 1.103 120 M CB 1.430 34.061 32.600 0.051 0.000 1.577 120 M HN 0.596 nan 8.290 nan 0.000 0.459 121 V N 4.186 123.553 119.914 -0.912 0.000 2.638 121 V HA 0.468 4.587 4.120 -0.000 0.000 0.306 121 V C -1.523 174.000 176.094 -0.952 0.000 1.052 121 V CA -0.772 60.937 62.300 -0.985 0.000 0.885 121 V CB 2.061 32.876 31.823 -1.681 0.000 0.999 121 V HN 0.707 nan 8.190 nan 0.000 0.424 122 Y N 1.856 122.045 120.300 -0.184 0.000 2.361 122 Y HA 0.738 5.288 4.550 -0.000 0.000 0.337 122 Y C 0.771 176.768 175.900 0.161 0.000 0.965 122 Y CA -0.460 57.635 58.100 -0.009 0.000 1.091 122 Y CB 2.260 40.715 38.460 -0.008 0.000 1.182 122 Y HN 0.767 nan 8.280 nan 0.000 0.450 123 G N 0.921 109.990 108.800 0.448 0.000 2.547 123 G HA2 0.176 4.136 3.960 -0.000 0.000 0.291 123 G HA3 0.176 4.136 3.960 -0.000 0.000 0.291 123 G C 0.006 175.106 174.900 0.334 0.000 1.211 123 G CA -0.497 44.928 45.100 0.541 0.000 0.950 123 G HN 0.659 nan 8.290 nan 0.000 0.504 124 D N -0.427 120.175 120.400 0.335 0.000 2.350 124 D HA 0.237 4.877 4.640 -0.000 0.000 0.213 124 D C 1.571 178.008 176.300 0.229 0.000 1.031 124 D CA 1.214 55.376 54.000 0.269 0.000 0.861 124 D CB 0.392 41.407 40.800 0.358 0.000 0.926 124 D HN 0.896 nan 8.370 nan 0.000 0.520 125 G N 2.166 111.102 108.800 0.226 0.000 2.829 125 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.628 125 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.628 125 G C 0.102 175.121 174.900 0.199 0.000 1.412 125 G CA 0.033 45.270 45.100 0.229 0.000 0.864 125 G HN 0.189 nan 8.290 nan 0.000 0.544 126 D N -0.808 119.699 120.400 0.178 0.000 2.349 126 D HA 0.406 5.046 4.640 -0.000 0.000 0.214 126 D C 1.862 178.218 176.300 0.092 0.000 1.063 126 D CA 1.134 55.206 54.000 0.120 0.000 0.847 126 D CB -0.047 40.809 40.800 0.094 0.000 0.933 126 D HN 2.188 nan 8.370 nan 0.000 0.513 127 G N -0.096 108.768 108.800 0.107 0.000 2.205 127 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.261 127 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.261 127 G C 1.153 176.069 174.900 0.027 0.000 0.980 127 G CA 0.578 45.722 45.100 0.073 0.000 0.632 127 G HN 0.356 nan 8.290 nan 0.000 0.533 128 Q N -0.906 118.899 119.800 0.008 0.000 2.581 128 Q HA 0.144 4.484 4.340 -0.000 0.000 0.222 128 Q C 2.511 178.428 176.000 -0.139 0.000 0.904 128 Q CA 1.630 57.401 55.803 -0.053 0.000 0.923 128 Q CB -0.524 28.190 28.738 -0.040 0.000 1.117 128 Q HN 0.435 nan 8.270 nan 0.000 0.618 129 T N 0.392 114.874 114.554 -0.120 0.000 2.894 129 T HA 0.128 4.478 4.350 -0.000 0.000 0.258 129 T C 0.066 174.499 174.700 -0.444 0.000 1.043 129 T CA 0.926 62.849 62.100 -0.295 0.000 1.141 129 T CB 0.080 68.884 68.868 -0.106 0.000 0.873 129 T HN -0.061 nan 8.240 nan 0.000 0.449 130 F N -0.074 119.875 119.950 -0.001 0.000 2.626 130 F HA 0.579 5.106 4.527 -0.000 0.000 0.311 130 F C -0.413 175.417 175.800 0.051 0.000 1.088 130 F CA -1.922 56.109 58.000 0.052 0.000 0.949 130 F CB 1.549 40.604 39.000 0.091 0.000 1.322 130 F HN -0.058 nan 8.300 nan 0.000 0.461 131 I N -0.871 119.884 120.570 0.309 0.000 3.100 131 I HA 0.683 4.853 4.170 -0.000 0.000 0.312 131 I C -2.697 173.539 176.117 0.199 0.000 1.063 131 I CA -3.037 58.380 61.300 0.196 0.000 1.031 131 I CB 1.445 39.525 38.000 0.133 0.000 1.243 131 I HN 0.232 nan 8.210 nan 0.000 0.483 132 P HA -0.037 nan 4.420 nan 0.000 0.255 132 P C 0.365 177.711 177.300 0.077 0.000 1.151 132 P CA 0.372 63.532 63.100 0.100 0.000 0.767 132 P CB 0.216 31.942 31.700 0.043 0.000 0.736 133 L N 3.445 124.715 121.223 0.078 0.000 2.261 133 L HA -0.201 4.139 4.340 -0.000 0.000 0.216 133 L C 2.176 179.066 176.870 0.033 0.000 1.114 133 L CA 2.045 56.925 54.840 0.068 0.000 0.777 133 L CB -1.066 41.022 42.059 0.048 0.000 0.910 133 L HN 0.372 nan 8.230 nan 0.000 0.440 134 S N -1.297 114.305 115.700 -0.163 0.000 2.555 134 S HA -0.026 4.444 4.470 -0.000 0.000 0.230 134 S C 1.962 176.531 174.600 -0.051 0.000 0.978 134 S CA 0.534 58.485 58.200 -0.414 0.000 0.934 134 S CB -0.715 62.028 63.200 -0.761 0.000 0.766 134 S HN 0.408 nan 8.310 nan 0.000 0.533 135 G N 1.007 109.817 108.800 0.017 0.000 2.744 135 G HA2 0.364 4.324 3.960 -0.000 0.000 0.211 135 G HA3 0.364 4.324 3.960 -0.000 0.000 0.211 135 G C 0.500 175.460 174.900 0.100 0.000 1.143 135 G CA 0.119 45.286 45.100 0.112 0.000 0.788 135 G HN 0.674 nan 8.290 nan 0.000 0.534 136 G N -0.057 108.754 108.800 0.018 0.000 2.384 136 G HA2 0.430 4.390 3.960 -0.000 0.000 0.316 136 G HA3 0.430 4.390 3.960 -0.000 0.000 0.316 136 G C 0.661 175.419 174.900 -0.238 0.000 1.160 136 G CA -0.678 44.377 45.100 -0.075 0.000 0.936 136 G HN 0.130 nan 8.290 nan 0.000 0.455 137 I N 1.909 122.161 120.570 -0.530 0.000 2.361 137 I HA -0.147 4.023 4.170 -0.000 0.000 0.251 137 I C 2.189 178.147 176.117 -0.266 0.000 1.133 137 I CA 1.693 62.575 61.300 -0.696 0.000 1.413 137 I CB 0.220 37.712 38.000 -0.846 0.000 1.073 137 I HN 0.589 nan 8.210 nan 0.000 0.424 138 D N 0.168 120.462 120.400 -0.177 0.000 2.219 138 D HA -0.152 4.488 4.640 -0.000 0.000 0.205 138 D C 2.045 178.362 176.300 0.028 0.000 0.970 138 D CA 1.053 55.009 54.000 -0.073 0.000 0.851 138 D CB -0.846 39.909 40.800 -0.075 0.000 0.943 138 D HN 0.288 nan 8.370 nan 0.000 0.488 139 V N 0.591 120.520 119.914 0.025 0.000 2.307 139 V HA -0.191 3.928 4.120 -0.000 0.000 0.245 139 V C 2.789 179.012 176.094 0.216 0.000 1.045 139 V CA 1.148 63.507 62.300 0.098 0.000 1.024 139 V CB -0.349 31.527 31.823 0.089 0.000 0.651 139 V HN 0.125 nan 8.190 nan 0.000 0.449 140 V N 0.468 120.499 119.914 0.194 0.000 2.287 140 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 140 V C 2.710 178.949 176.094 0.242 0.000 1.053 140 V CA 2.193 64.670 62.300 0.295 0.000 1.027 140 V CB -1.132 30.825 31.823 0.222 0.000 0.646 140 V HN 0.561 nan 8.190 nan 0.000 0.447 141 A N -0.774 122.136 122.820 0.149 0.000 1.969 141 A HA -0.274 4.046 4.320 -0.000 0.000 0.218 141 A C 2.070 179.748 177.584 0.156 0.000 1.169 141 A CA 2.097 54.216 52.037 0.136 0.000 0.635 141 A CB -0.839 18.182 19.000 0.036 0.000 0.810 141 A HN 0.801 nan 8.150 nan 0.000 0.445 142 H N -0.237 118.872 119.070 0.065 0.000 2.293 142 H HA -0.120 4.436 4.556 -0.000 0.000 0.300 142 H C 1.956 177.290 175.328 0.009 0.000 1.082 142 H CA 1.899 57.965 56.048 0.029 0.000 1.308 142 H CB 0.100 29.897 29.762 0.057 0.000 1.375 142 H HN 0.370 nan 8.280 nan 0.000 0.495 143 E N 0.368 120.780 120.200 0.353 0.000 2.077 143 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 143 E C 2.335 179.021 176.600 0.143 0.000 0.989 143 E CA 0.674 57.291 56.400 0.362 0.000 0.800 143 E CB -0.500 29.389 29.700 0.315 0.000 0.746 143 E HN 0.411 nan 8.360 nan 0.000 0.452 144 L N 1.207 122.480 121.223 0.084 0.000 2.201 144 L HA -0.070 4.270 4.340 -0.000 0.000 0.212 144 L C 2.031 178.773 176.870 -0.213 0.000 1.105 144 L CA 1.590 56.383 54.840 -0.078 0.000 0.775 144 L CB -0.697 41.412 42.059 0.083 0.000 0.913 144 L HN 0.026 nan 8.230 nan 0.000 0.440 145 T N -1.726 112.764 114.554 -0.107 0.000 2.915 145 T HA -0.137 4.213 4.350 -0.000 0.000 0.269 145 T C 1.681 176.233 174.700 -0.247 0.000 1.071 145 T CA 0.995 63.008 62.100 -0.144 0.000 1.132 145 T CB -0.348 68.507 68.868 -0.022 0.000 0.878 145 T HN 0.408 nan 8.240 nan 0.000 0.479 146 H N 1.000 119.938 119.070 -0.220 0.000 2.421 146 H HA 0.128 4.684 4.556 -0.000 0.000 0.298 146 H C 2.519 177.582 175.328 -0.443 0.000 1.087 146 H CA 1.200 57.144 56.048 -0.174 0.000 1.330 146 H CB -0.411 29.387 29.762 0.060 0.000 1.388 146 H HN 0.405 nan 8.280 nan 0.000 0.526 147 A N 0.431 122.723 122.820 -0.880 0.000 1.898 147 A HA -0.095 4.225 4.320 -0.000 0.000 0.216 147 A C 2.829 180.223 177.584 -0.317 0.000 1.181 147 A CA 1.421 52.747 52.037 -1.186 0.000 0.620 147 A CB -0.763 16.985 19.000 -2.087 0.000 0.819 147 A HN 0.210 nan 8.150 nan 0.000 0.442 148 V N -0.226 119.506 119.914 -0.302 0.000 2.295 148 V HA -0.238 3.882 4.120 -0.000 0.000 0.246 148 V C 2.747 178.794 176.094 -0.078 0.000 1.049 148 V CA 2.515 64.695 62.300 -0.200 0.000 1.024 148 V CB -1.309 30.266 31.823 -0.414 0.000 0.648 148 V HN 0.597 nan 8.190 nan 0.000 0.447 149 T N -0.463 114.044 114.554 -0.078 0.000 2.746 149 T HA -0.202 4.148 4.350 -0.000 0.000 0.267 149 T C 1.660 176.382 174.700 0.038 0.000 1.039 149 T CA 1.709 63.799 62.100 -0.018 0.000 1.142 149 T CB -0.420 68.454 68.868 0.009 0.000 0.866 149 T HN 0.453 nan 8.240 nan 0.000 0.444 150 D N 0.177 120.632 120.400 0.091 0.000 2.149 150 D HA -0.065 4.575 4.640 -0.000 0.000 0.198 150 D C 1.404 177.697 176.300 -0.012 0.000 0.990 150 D CA 1.114 55.175 54.000 0.101 0.000 0.839 150 D CB -0.259 40.657 40.800 0.193 0.000 0.948 150 D HN 0.488 nan 8.370 nan 0.000 0.460 151 Y N -0.097 120.226 120.300 0.038 0.000 2.511 151 Y HA 0.038 4.588 4.550 -0.000 0.000 0.279 151 Y C 2.013 177.903 175.900 -0.017 0.000 1.157 151 Y CA 0.690 58.812 58.100 0.037 0.000 1.300 151 Y CB 0.226 38.724 38.460 0.065 0.000 1.052 151 Y HN 0.038 nan 8.280 nan 0.000 0.529 152 T N -4.608 109.982 114.554 0.060 0.000 3.066 152 T HA 0.334 4.684 4.350 -0.000 0.000 0.176 152 T C 2.148 176.826 174.700 -0.036 0.000 0.826 152 T CA 0.361 62.449 62.100 -0.020 0.000 1.280 152 T CB -0.768 68.041 68.868 -0.098 0.000 2.214 152 T HN -0.092 nan 8.240 nan 0.000 0.399 153 A N 1.137 123.928 122.820 -0.049 0.000 1.940 153 A HA 0.362 4.682 4.320 -0.000 0.000 0.219 153 A C 2.214 179.788 177.584 -0.016 0.000 1.176 153 A CA 1.931 53.947 52.037 -0.035 0.000 0.631 153 A CB -1.777 17.204 19.000 -0.031 0.000 0.814 153 A HN 2.063 nan 8.150 nan 0.000 0.446 154 G N -1.362 107.435 108.800 -0.005 0.000 2.198 154 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.260 154 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.260 154 G C 0.045 174.954 174.900 0.014 0.000 1.025 154 G CA 0.225 45.334 45.100 0.015 0.000 0.769 154 G HN 0.565 nan 8.290 nan 0.000 0.507 155 L N 0.135 121.344 121.223 -0.023 0.000 2.667 155 L HA 0.092 4.432 4.340 -0.000 0.000 0.278 155 L C 1.563 178.380 176.870 -0.087 0.000 1.217 155 L CA 0.057 54.864 54.840 -0.056 0.000 0.935 155 L CB 0.225 42.231 42.059 -0.088 0.000 1.193 155 L HN 0.201 nan 8.230 nan 0.000 0.493 156 I N 3.662 124.229 120.570 -0.005 0.000 2.710 156 I HA -0.130 4.040 4.170 -0.000 0.000 0.286 156 I C 0.031 176.169 176.117 0.035 0.000 1.181 156 I CA 0.064 61.409 61.300 0.075 0.000 1.430 156 I CB 0.141 38.184 38.000 0.072 0.000 1.367 156 I HN 0.398 nan 8.210 nan 0.000 0.577 157 Y N 5.559 125.881 120.300 0.036 0.000 2.889 157 Y HA 0.226 4.776 4.550 -0.000 0.000 0.367 157 Y C 0.528 176.451 175.900 0.037 0.000 1.197 157 Y CA 0.119 58.240 58.100 0.034 0.000 1.993 157 Y CB -0.583 37.885 38.460 0.013 0.000 2.112 157 Y HN 0.501 nan 8.280 nan 0.000 0.413 158 Q N 0.813 120.684 119.800 0.118 0.000 2.426 158 Q HA 0.274 4.614 4.340 -0.000 0.000 0.278 158 Q C -0.433 175.605 176.000 0.064 0.000 1.007 158 Q CA -0.667 55.193 55.803 0.095 0.000 0.850 158 Q CB 1.309 30.097 28.738 0.083 0.000 1.427 158 Q HN 0.457 nan 8.270 nan 0.000 0.391 159 N N 1.219 119.955 118.700 0.059 0.000 1.189 159 N HA -0.313 4.427 4.740 -0.000 0.000 0.105 159 N C 0.481 176.003 175.510 0.021 0.000 0.794 159 N CA 1.721 54.786 53.050 0.025 0.000 0.837 159 N CB -0.617 37.866 38.487 -0.005 0.000 0.971 159 N HN 0.824 nan 8.380 nan 0.000 0.657 160 E N 0.473 120.646 120.200 -0.045 0.000 2.110 160 E HA -0.072 4.277 4.350 -0.000 0.000 0.193 160 E C 1.842 178.541 176.600 0.165 0.000 0.988 160 E CA 1.573 57.936 56.400 -0.061 0.000 0.804 160 E CB -0.136 29.399 29.700 -0.275 0.000 0.745 160 E HN 0.425 nan 8.360 nan 0.000 0.458 161 S N 0.163 115.921 115.700 0.096 0.000 2.382 161 S HA -0.122 4.348 4.470 -0.000 0.000 0.228 161 S C 2.021 176.652 174.600 0.053 0.000 1.027 161 S CA 1.034 59.287 58.200 0.087 0.000 0.991 161 S CB -0.358 62.866 63.200 0.040 0.000 0.823 161 S HN 0.466 nan 8.310 nan 0.000 0.469 162 G N 1.143 109.966 108.800 0.039 0.000 2.408 162 G HA2 0.033 3.993 3.960 -0.000 0.000 0.217 162 G HA3 0.033 3.993 3.960 -0.000 0.000 0.217 162 G C 1.516 176.442 174.900 0.043 0.000 1.150 162 G CA 0.758 45.850 45.100 -0.013 0.000 0.776 162 G HN 0.566 nan 8.290 nan 0.000 0.542 163 A N 0.741 123.656 122.820 0.159 0.000 1.930 163 A HA 0.101 4.421 4.320 -0.000 0.000 0.217 163 A C 2.359 180.080 177.584 0.228 0.000 1.175 163 A CA 1.072 53.257 52.037 0.246 0.000 0.627 163 A CB -0.295 18.983 19.000 0.463 0.000 0.815 163 A HN 0.372 nan 8.150 nan 0.000 0.443 164 I N -0.102 120.620 120.570 0.253 0.000 2.252 164 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 164 I C 2.498 178.671 176.117 0.093 0.000 1.102 164 I CA 1.253 62.649 61.300 0.161 0.000 1.385 164 I CB -0.439 37.664 38.000 0.171 0.000 1.064 164 I HN 0.392 nan 8.210 nan 0.000 0.414 165 N N 1.038 119.755 118.700 0.028 0.000 2.069 165 N HA -0.234 4.505 4.740 -0.000 0.000 0.191 165 N C 1.789 177.317 175.510 0.031 0.000 1.031 165 N CA 1.658 54.685 53.050 -0.039 0.000 0.852 165 N CB -0.067 38.251 38.487 -0.281 0.000 1.018 165 N HN 0.251 nan 8.380 nan 0.000 0.423 166 E N 0.620 120.863 120.200 0.072 0.000 2.077 166 E HA -0.080 4.270 4.350 -0.000 0.000 0.193 166 E C 1.876 178.527 176.600 0.085 0.000 0.989 166 E CA 1.003 57.475 56.400 0.121 0.000 0.800 166 E CB -0.481 29.262 29.700 0.072 0.000 0.746 166 E HN 0.454 nan 8.360 nan 0.000 0.452 167 A N 1.497 124.368 122.820 0.085 0.000 1.902 167 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 167 A C 2.193 179.797 177.584 0.034 0.000 1.181 167 A CA 1.115 53.192 52.037 0.067 0.000 0.623 167 A CB -0.486 18.547 19.000 0.056 0.000 0.818 167 A HN 0.155 nan 8.150 nan 0.000 0.443 168 I N 0.199 120.811 120.570 0.070 0.000 2.208 168 I HA -0.186 3.984 4.170 -0.000 0.000 0.245 168 I C 2.559 178.733 176.117 0.096 0.000 1.097 168 I CA 1.756 63.144 61.300 0.147 0.000 1.363 168 I CB -1.478 36.650 38.000 0.213 0.000 1.051 168 I HN 0.228 nan 8.210 nan 0.000 0.413 169 S N 0.409 116.017 115.700 -0.154 0.000 2.383 169 S HA -0.152 4.318 4.470 -0.000 0.000 0.227 169 S C 1.571 176.079 174.600 -0.153 0.000 1.026 169 S CA 1.136 59.075 58.200 -0.434 0.000 0.981 169 S CB -0.119 62.204 63.200 -1.463 0.000 0.818 169 S HN 0.425 nan 8.310 nan 0.000 0.472 170 D N 1.315 121.735 120.400 0.034 0.000 2.123 170 D HA 0.032 4.671 4.640 -0.000 0.000 0.200 170 D C 1.834 178.148 176.300 0.023 0.000 0.976 170 D CA 0.674 54.772 54.000 0.163 0.000 0.831 170 D CB -0.283 40.618 40.800 0.169 0.000 0.974 170 D HN 0.340 nan 8.370 nan 0.000 0.469 171 I N 0.004 120.530 120.570 -0.073 0.000 2.142 171 I HA -0.278 3.892 4.170 -0.000 0.000 0.240 171 I C 2.014 177.931 176.117 -0.332 0.000 1.078 171 I CA 1.018 62.166 61.300 -0.254 0.000 1.343 171 I CB -0.239 37.464 38.000 -0.496 0.000 1.046 171 I HN -0.093 nan 8.210 nan 0.000 0.405 172 F N 0.805 120.721 119.950 -0.058 0.000 2.325 172 F HA -0.021 4.506 4.527 -0.000 0.000 0.299 172 F C 2.453 178.148 175.800 -0.175 0.000 1.090 172 F CA 1.127 59.072 58.000 -0.092 0.000 1.392 172 F CB -1.124 37.899 39.000 0.038 0.000 1.053 172 F HN 0.007 nan 8.300 nan 0.000 0.521 173 G N -0.939 107.885 108.800 0.041 0.000 2.418 173 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.217 173 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.217 173 G C 1.770 176.614 174.900 -0.092 0.000 1.158 173 G CA 1.467 46.572 45.100 0.008 0.000 0.771 173 G HN 0.277 nan 8.290 nan 0.000 0.545 174 T N 1.172 115.655 114.554 -0.118 0.000 2.857 174 T HA 0.051 4.401 4.350 -0.000 0.000 0.266 174 T C 2.415 177.014 174.700 -0.168 0.000 1.048 174 T CA 0.535 62.525 62.100 -0.183 0.000 1.139 174 T CB -0.138 68.582 68.868 -0.248 0.000 0.874 174 T HN 0.131 nan 8.240 nan 0.000 0.455 175 L N 0.739 121.823 121.223 -0.232 0.000 2.141 175 L HA -0.052 4.288 4.340 -0.000 0.000 0.209 175 L C 2.543 179.227 176.870 -0.310 0.000 1.094 175 L CA 0.770 55.476 54.840 -0.223 0.000 0.763 175 L CB -0.558 41.370 42.059 -0.218 0.000 0.908 175 L HN 0.158 nan 8.230 nan 0.000 0.437 176 V N -0.177 119.451 119.914 -0.477 0.000 2.453 176 V HA -0.256 3.864 4.120 -0.000 0.000 0.247 176 V C 2.432 178.447 176.094 -0.132 0.000 1.048 176 V CA 1.734 63.764 62.300 -0.450 0.000 1.049 176 V CB -0.333 31.256 31.823 -0.391 0.000 0.672 176 V HN 0.489 nan 8.190 nan 0.000 0.457 177 E N -0.246 119.856 120.200 -0.165 0.000 2.110 177 E HA -0.228 4.121 4.350 -0.000 0.000 0.193 177 E C 2.046 178.520 176.600 -0.211 0.000 0.988 177 E CA 1.498 57.774 56.400 -0.207 0.000 0.804 177 E CB -0.148 29.375 29.700 -0.294 0.000 0.745 177 E HN 0.579 nan 8.360 nan 0.000 0.458 178 F N -0.523 119.321 119.950 -0.177 0.000 2.206 178 F HA -0.116 4.411 4.527 -0.000 0.000 0.298 178 F C 2.148 177.932 175.800 -0.027 0.000 1.090 178 F CA 1.192 59.116 58.000 -0.126 0.000 1.323 178 F CB -0.452 38.446 39.000 -0.170 0.000 1.028 178 F HN 0.166 nan 8.300 nan 0.000 0.492 179 Y N 0.621 120.954 120.300 0.055 0.000 2.165 179 Y HA -0.198 4.351 4.550 -0.000 0.000 0.286 179 Y C 2.228 178.153 175.900 0.042 0.000 1.155 179 Y CA 1.382 59.520 58.100 0.064 0.000 1.164 179 Y CB -0.612 37.892 38.460 0.074 0.000 0.978 179 Y HN -0.037 nan 8.280 nan 0.000 0.513 180 A N -0.193 122.622 122.820 -0.008 0.000 2.208 180 A HA -0.022 4.298 4.320 -0.000 0.000 0.209 180 A C 1.123 178.662 177.584 -0.076 0.000 1.161 180 A CA 0.759 52.754 52.037 -0.069 0.000 0.782 180 A CB -0.557 18.475 19.000 0.053 0.000 0.816 180 A HN 0.623 nan 8.150 nan 0.000 0.477 181 N N -0.554 118.097 118.700 -0.082 0.000 2.725 181 N HA -0.139 4.601 4.740 -0.000 0.000 0.251 181 N C -0.480 174.972 175.510 -0.098 0.000 1.031 181 N CA 0.709 53.706 53.050 -0.088 0.000 0.720 181 N CB -0.785 37.668 38.487 -0.057 0.000 0.930 181 N HN 0.462 nan 8.380 nan 0.000 0.543 182 K N 1.742 122.065 120.400 -0.128 0.000 2.291 182 K HA 0.125 4.445 4.320 -0.000 0.000 0.242 182 K C -0.042 176.463 176.600 -0.158 0.000 1.098 182 K CA -0.332 55.893 56.287 -0.104 0.000 1.036 182 K CB -0.218 32.238 32.500 -0.075 0.000 1.655 182 K HN 0.218 nan 8.250 nan 0.000 0.432 183 N N 2.291 120.906 118.700 -0.141 0.000 2.686 183 N HA -0.161 4.579 4.740 -0.000 0.000 0.261 183 N C -2.456 172.898 175.510 -0.259 0.000 1.001 183 N CA 0.491 53.451 53.050 -0.150 0.000 0.764 183 N CB -0.773 37.656 38.487 -0.097 0.000 0.898 183 N HN 0.457 nan 8.380 nan 0.000 0.544 184 P HA 0.134 nan 4.420 nan 0.000 0.269 184 P C -0.145 176.739 177.300 -0.692 0.000 1.209 184 P CA 0.478 63.062 63.100 -0.859 0.000 0.776 184 P CB 0.808 31.558 31.700 -1.583 0.000 0.876 185 D N 0.291 120.304 120.400 -0.645 0.000 2.692 185 D HA 0.270 4.910 4.640 -0.000 0.000 0.303 185 D C -1.205 174.993 176.300 -0.170 0.000 1.278 185 D CA -0.615 53.271 54.000 -0.190 0.000 0.852 185 D CB -0.151 40.619 40.800 -0.050 0.000 1.375 185 D HN 0.236 nan 8.370 nan 0.000 0.453 186 W N 0.151 121.528 121.300 0.127 0.000 2.937 186 W HA 0.360 5.020 4.660 -0.000 0.000 0.435 186 W C -0.177 176.361 176.519 0.032 0.000 0.912 186 W CA -0.393 57.027 57.345 0.125 0.000 2.209 186 W CB 0.526 30.071 29.460 0.142 0.000 1.144 186 W HN 0.059 nan 8.180 nan 0.000 0.762 187 E N 0.664 120.946 120.200 0.136 0.000 2.222 187 E HA 0.412 4.762 4.350 -0.000 0.000 0.267 187 E C -0.279 176.345 176.600 0.040 0.000 0.963 187 E CA -0.808 55.653 56.400 0.101 0.000 0.837 187 E CB 2.397 32.153 29.700 0.093 0.000 1.183 187 E HN -0.188 nan 8.360 nan 0.000 0.403 188 I N 0.630 121.215 120.570 0.024 0.000 2.362 188 I HA 0.251 4.421 4.170 -0.000 0.000 0.289 188 I C 1.119 177.209 176.117 -0.045 0.000 0.994 188 I CA -0.166 61.127 61.300 -0.011 0.000 1.158 188 I CB 0.623 38.622 38.000 -0.000 0.000 1.315 188 I HN 0.792 nan 8.210 nan 0.000 0.451 189 G N 5.413 114.203 108.800 -0.016 0.000 2.153 189 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.252 189 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.252 189 G C 1.017 175.963 174.900 0.076 0.000 0.994 189 G CA 0.579 45.702 45.100 0.039 0.000 0.698 189 G HN 0.765 nan 8.290 nan 0.000 0.521 190 E N 0.729 120.952 120.200 0.038 0.000 2.209 190 E HA -0.158 4.192 4.350 -0.000 0.000 0.196 190 E C 1.283 177.928 176.600 0.074 0.000 0.993 190 E CA 1.652 58.092 56.400 0.066 0.000 0.819 190 E CB -0.372 29.352 29.700 0.041 0.000 0.745 190 E HN 0.448 nan 8.360 nan 0.000 0.477 191 D N 0.892 121.324 120.400 0.053 0.000 2.269 191 D HA -0.061 4.579 4.640 -0.000 0.000 0.208 191 D C 1.869 178.224 176.300 0.092 0.000 0.963 191 D CA 1.545 55.576 54.000 0.050 0.000 0.864 191 D CB 0.455 41.264 40.800 0.016 0.000 0.936 191 D HN 0.360 nan 8.370 nan 0.000 0.505 192 V N -2.837 117.173 119.914 0.160 0.000 3.477 192 V HA 0.241 4.361 4.120 -0.000 0.000 0.297 192 V C 0.098 176.383 176.094 0.319 0.000 1.433 192 V CA -0.668 61.774 62.300 0.237 0.000 1.052 192 V CB -0.693 31.298 31.823 0.279 0.000 0.895 192 V HN -0.121 nan 8.190 nan 0.000 0.438 193 Y N 3.507 123.825 120.300 0.030 0.000 2.313 193 Y HA 0.479 5.029 4.550 -0.000 0.000 0.332 193 Y C 1.185 176.955 175.900 -0.217 0.000 1.071 193 Y CA 0.095 58.038 58.100 -0.262 0.000 1.169 193 Y CB 0.832 39.120 38.460 -0.286 0.000 1.192 193 Y HN 0.593 nan 8.280 nan 0.000 0.487 194 T N 5.417 119.490 114.554 -0.802 0.000 2.835 194 T HA -0.131 4.219 4.350 -0.000 0.000 0.469 194 T C -1.849 172.691 174.700 -0.266 0.000 0.780 194 T CA 0.144 61.885 62.100 -0.599 0.000 2.422 194 T CB -1.056 67.348 68.868 -0.775 0.000 1.640 194 T HN 0.690 nan 8.240 nan 0.000 0.525 195 P HA -0.051 nan 4.420 nan 0.000 0.221 195 P C 1.663 178.923 177.300 -0.067 0.000 1.145 195 P CA 1.550 64.609 63.100 -0.070 0.000 0.795 195 P CB -0.471 31.212 31.700 -0.028 0.000 0.775 196 G N -0.813 107.932 108.800 -0.092 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 0.630 175.487 174.900 -0.071 0.000 1.165 196 G CA -0.050 45.008 45.100 -0.070 0.000 0.776 196 G HN 0.254 nan 8.290 nan 0.000 0.541 197 I N 1.701 122.215 120.570 -0.094 0.000 2.439 197 I HA 0.256 4.426 4.170 -0.000 0.000 0.285 197 I C -0.213 175.877 176.117 -0.045 0.000 1.021 197 I CA -0.747 60.509 61.300 -0.073 0.000 1.091 197 I CB 2.228 40.166 38.000 -0.103 0.000 1.242 197 I HN 0.032 nan 8.210 nan 0.000 0.439 198 S N 3.408 119.098 115.700 -0.016 0.000 2.616 198 S HA 0.741 5.211 4.470 -0.000 0.000 0.277 198 S C 0.963 175.579 174.600 0.025 0.000 1.234 198 S CA 0.218 58.420 58.200 0.004 0.000 1.028 198 S CB 1.699 64.901 63.200 0.003 0.000 0.988 198 S HN 1.180 nan 8.310 nan 0.000 0.522 199 G N 1.039 109.864 108.800 0.041 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 -0.234 174.732 174.900 0.110 0.000 0.979 199 G CA 0.355 45.492 45.100 0.060 0.000 0.641 199 G HN 1.143 nan 8.290 nan 0.000 0.530 200 D N 0.140 120.620 120.400 0.132 0.000 2.569 200 D HA 0.816 5.456 4.640 -0.000 0.000 0.266 200 D C 0.427 176.851 176.300 0.206 0.000 1.164 200 D CA 0.118 54.258 54.000 0.234 0.000 1.071 200 D CB 1.349 42.287 40.800 0.229 0.000 1.183 200 D HN 1.052 nan 8.370 nan 0.000 0.613 201 S N -1.702 114.064 115.700 0.109 0.000 2.661 201 S HA 0.275 4.745 4.470 -0.000 0.000 0.268 201 S C 0.243 174.395 174.600 -0.746 0.000 1.162 201 S CA -0.740 57.389 58.200 -0.118 0.000 0.817 201 S CB 0.839 64.029 63.200 -0.015 0.000 1.141 201 S HN 0.343 nan 8.310 nan 0.000 0.477 202 L N 0.654 121.408 121.223 -0.782 0.000 2.095 202 L HA 0.460 4.800 4.340 -0.000 0.000 0.204 202 L C 0.782 177.288 176.870 -0.607 0.000 1.080 202 L CA 1.545 55.838 54.840 -0.912 0.000 0.759 202 L CB -0.496 41.234 42.059 -0.548 0.000 0.914 202 L HN 0.733 nan 8.230 nan 0.000 0.439 203 R N -1.810 118.507 120.500 -0.305 0.000 2.774 203 R HA 0.486 4.826 4.340 -0.000 0.000 0.272 203 R C -1.248 175.144 176.300 0.153 0.000 1.000 203 R CA -0.500 55.589 56.100 -0.019 0.000 0.906 203 R CB 1.880 32.199 30.300 0.031 0.000 1.227 203 R HN -0.012 nan 8.270 nan 0.000 0.468 204 S N 1.313 117.170 115.700 0.262 0.000 2.561 204 S HA 0.334 4.804 4.470 -0.000 0.000 0.303 204 S C 0.560 175.204 174.600 0.074 0.000 1.110 204 S CA -0.625 57.681 58.200 0.176 0.000 1.034 204 S CB 1.290 64.568 63.200 0.130 0.000 1.010 204 S HN 0.667 nan 8.310 nan 0.000 0.482 205 M N 2.967 122.608 119.600 0.068 0.000 2.394 205 M HA 0.010 4.490 4.480 -0.000 0.000 0.266 205 M C 2.247 178.405 176.300 -0.237 0.000 1.098 205 M CA 0.947 56.268 55.300 0.035 0.000 1.149 205 M CB -0.307 32.440 32.600 0.245 0.000 1.369 205 M HN 0.809 nan 8.290 nan 0.000 0.450 206 S N -0.578 114.842 115.700 -0.466 0.000 2.406 206 S HA -0.090 4.380 4.470 -0.000 0.000 0.228 206 S C 0.630 174.848 174.600 -0.637 0.000 1.020 206 S CA 1.089 58.585 58.200 -1.173 0.000 0.965 206 S CB -0.077 62.493 63.200 -1.051 0.000 0.798 206 S HN 0.419 nan 8.310 nan 0.000 0.488 207 D N 0.831 121.035 120.400 -0.327 0.000 2.668 207 D HA 0.411 5.051 4.640 -0.000 0.000 0.247 207 D C -2.531 173.696 176.300 -0.121 0.000 1.268 207 D CA -1.968 51.906 54.000 -0.210 0.000 0.842 207 D CB 1.328 42.008 40.800 -0.199 0.000 1.399 207 D HN -0.091 nan 8.370 nan 0.000 0.530 208 P HA -0.126 nan 4.420 nan 0.000 0.216 208 P C 1.248 178.569 177.300 0.035 0.000 1.150 208 P CA 1.397 64.518 63.100 0.035 0.000 0.843 208 P CB 0.286 32.026 31.700 0.068 0.000 0.787 209 A N -0.260 122.570 122.820 0.016 0.000 2.125 209 A HA -0.221 4.099 4.320 -0.000 0.000 0.219 209 A C 2.214 179.758 177.584 -0.067 0.000 1.156 209 A CA 1.586 53.633 52.037 0.017 0.000 0.671 209 A CB -1.194 17.832 19.000 0.043 0.000 0.794 209 A HN 0.158 nan 8.150 nan 0.000 0.459 210 K N -1.515 118.768 120.400 -0.195 0.000 2.152 210 K HA -0.182 4.138 4.320 -0.000 0.000 0.206 210 K C 0.401 176.710 176.600 -0.485 0.000 1.048 210 K CA 1.668 57.711 56.287 -0.408 0.000 0.933 210 K CB -0.230 31.880 32.500 -0.650 0.000 0.721 210 K HN 0.567 nan 8.250 nan 0.000 0.447 211 Y N -0.894 119.412 120.300 0.011 0.000 2.636 211 Y HA 0.305 4.855 4.550 -0.000 0.000 0.260 211 Y C 1.024 176.934 175.900 0.017 0.000 1.177 211 Y CA -0.168 57.939 58.100 0.012 0.000 1.209 211 Y CB 1.076 39.535 38.460 -0.002 0.000 1.166 211 Y HN 0.250 nan 8.280 nan 0.000 0.531 212 G N -0.302 108.562 108.800 0.105 0.000 2.157 212 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.248 212 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.248 212 G C -0.244 174.713 174.900 0.095 0.000 0.979 212 G CA -0.012 45.141 45.100 0.088 0.000 0.650 212 G HN 0.259 nan 8.290 nan 0.000 0.529 213 D N 1.736 122.205 120.400 0.115 0.000 2.264 213 D HA 0.449 5.089 4.640 -0.000 0.000 0.249 213 D C -1.845 174.535 176.300 0.135 0.000 1.070 213 D CA -1.147 52.926 54.000 0.122 0.000 0.912 213 D CB 1.470 42.352 40.800 0.136 0.000 1.193 213 D HN 0.181 nan 8.370 nan 0.000 0.427 214 P HA 0.061 nan 4.420 nan 0.000 0.268 214 P C -0.207 177.225 177.300 0.221 0.000 1.205 214 P CA -0.154 63.061 63.100 0.191 0.000 0.771 214 P CB 0.796 32.613 31.700 0.196 0.000 0.858 215 D N -0.100 120.476 120.400 0.294 0.000 2.535 215 D HA 0.105 4.745 4.640 -0.000 0.000 0.229 215 D C 0.025 176.658 176.300 0.554 0.000 1.238 215 D CA 0.007 54.228 54.000 0.367 0.000 0.824 215 D CB -0.273 40.756 40.800 0.382 0.000 1.045 215 D HN 0.420 nan 8.370 nan 0.000 0.500 216 H N -0.740 118.505 119.070 0.291 0.000 3.085 216 H HA 0.057 4.613 4.556 -0.000 0.000 0.356 216 H C -0.816 174.635 175.328 0.205 0.000 1.178 216 H CA -0.550 55.612 56.048 0.190 0.000 1.214 216 H CB 1.163 30.846 29.762 -0.132 0.000 1.881 216 H HN -0.179 nan 8.280 nan 0.000 0.538 217 Y N 3.138 123.348 120.300 -0.150 0.000 2.256 217 Y HA -0.251 4.299 4.550 -0.000 0.000 0.288 217 Y C 2.452 178.440 175.900 0.146 0.000 1.155 217 Y CA 2.481 60.614 58.100 0.056 0.000 1.203 217 Y CB 0.077 38.540 38.460 0.004 0.000 0.980 217 Y HN 0.581 nan 8.280 nan 0.000 0.530 218 S N -0.897 115.018 115.700 0.357 0.000 2.474 218 S HA -0.120 4.350 4.470 -0.000 0.000 0.235 218 S C 1.406 176.034 174.600 0.047 0.000 0.997 218 S CA 1.003 59.298 58.200 0.159 0.000 0.949 218 S CB -0.330 62.954 63.200 0.140 0.000 0.766 218 S HN 0.503 nan 8.310 nan 0.000 0.517 219 K N 1.459 121.916 120.400 0.095 0.000 2.399 219 K HA 0.161 4.481 4.320 -0.000 0.000 0.204 219 K C 0.282 176.922 176.600 0.068 0.000 1.023 219 K CA -0.385 55.947 56.287 0.077 0.000 1.127 219 K CB 0.330 32.904 32.500 0.124 0.000 0.856 219 K HN 0.566 nan 8.250 nan 0.000 0.514 220 R N 0.517 121.006 120.500 -0.018 0.000 2.679 220 R HA -0.016 4.324 4.340 -0.000 0.000 0.268 220 R C -0.565 175.750 176.300 0.024 0.000 1.044 220 R CA -0.339 55.746 56.100 -0.024 0.000 1.105 220 R CB 0.098 30.235 30.300 -0.271 0.000 0.989 220 R HN -0.053 nan 8.270 nan 0.000 0.447 221 Y N 2.533 122.816 120.300 -0.028 0.000 2.335 221 Y HA 0.098 4.648 4.550 -0.000 0.000 0.331 221 Y C 0.579 176.452 175.900 -0.045 0.000 1.094 221 Y CA 0.190 58.281 58.100 -0.014 0.000 1.253 221 Y CB 1.283 39.760 38.460 0.027 0.000 1.203 221 Y HN 0.849 nan 8.280 nan 0.000 0.508 222 T N 1.673 115.860 114.554 -0.611 0.000 3.129 222 T HA 0.405 4.755 4.350 -0.000 0.000 0.267 222 T C 0.778 175.079 174.700 -0.665 0.000 1.018 222 T CA 0.055 61.850 62.100 -0.507 0.000 0.903 222 T CB -0.379 68.315 68.868 -0.289 0.000 1.067 222 T HN 0.741 nan 8.240 nan 0.000 0.549 223 G N 1.484 109.438 108.800 -1.410 0.000 2.508 223 G HA2 0.402 4.362 3.960 -0.000 0.000 0.278 223 G HA3 0.402 4.362 3.960 -0.000 0.000 0.278 223 G C 0.961 175.688 174.900 -0.288 0.000 1.389 223 G CA 0.235 44.860 45.100 -0.792 0.000 1.050 223 G HN 0.366 nan 8.290 nan 0.000 0.522 224 T N -2.912 111.656 114.554 0.022 0.000 3.001 224 T HA 0.218 4.567 4.350 -0.000 0.000 0.251 224 T C 0.916 175.733 174.700 0.194 0.000 1.040 224 T CA 0.030 62.187 62.100 0.094 0.000 0.985 224 T CB 0.014 68.913 68.868 0.051 0.000 1.011 224 T HN 0.452 nan 8.240 nan 0.000 0.509 225 Q N 1.623 121.608 119.800 0.309 0.000 2.421 225 Q HA 0.204 4.544 4.340 -0.000 0.000 0.255 225 Q C -0.091 176.032 176.000 0.206 0.000 1.013 225 Q CA 0.276 56.208 55.803 0.215 0.000 0.895 225 Q CB 0.223 29.053 28.738 0.153 0.000 1.271 225 Q HN 0.359 nan 8.270 nan 0.000 0.460 226 D N 1.330 121.811 120.400 0.136 0.000 2.723 226 D HA -0.225 4.415 4.640 -0.000 0.000 0.236 226 D C -1.042 175.370 176.300 0.188 0.000 1.138 226 D CA 1.010 55.107 54.000 0.162 0.000 0.676 226 D CB -1.573 39.316 40.800 0.149 0.000 1.069 226 D HN 0.851 nan 8.370 nan 0.000 0.430 227 N N -1.005 117.787 118.700 0.155 0.000 2.721 227 N HA -0.159 4.581 4.740 -0.000 0.000 0.249 227 N C 0.906 176.501 175.510 0.142 0.000 1.072 227 N CA 2.055 55.186 53.050 0.136 0.000 0.710 227 N CB -1.266 37.304 38.487 0.139 0.000 0.993 227 N HN 1.020 nan 8.380 nan 0.000 0.547 228 G N -2.054 106.854 108.800 0.179 0.000 2.132 228 G HA2 0.170 4.130 3.960 -0.000 0.000 0.228 228 G HA3 0.170 4.130 3.960 -0.000 0.000 0.228 228 G C 0.784 175.850 174.900 0.276 0.000 1.000 228 G CA 0.533 45.737 45.100 0.173 0.000 0.693 228 G HN 1.611 nan 8.290 nan 0.000 0.515 229 G N -1.894 107.113 108.800 0.345 0.000 2.256 229 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.272 229 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.272 229 G C 1.661 176.686 174.900 0.209 0.000 1.076 229 G CA 1.406 46.688 45.100 0.302 0.000 0.882 229 G HN 2.145 nan 8.290 nan 0.000 0.497 230 V N -3.504 116.505 119.914 0.158 0.000 2.490 230 V HA -0.109 4.011 4.120 -0.000 0.000 0.250 230 V C 2.008 178.098 176.094 -0.007 0.000 1.061 230 V CA 2.546 64.883 62.300 0.063 0.000 1.064 230 V CB -0.656 31.157 31.823 -0.017 0.000 0.670 230 V HN 0.527 nan 8.190 nan 0.000 0.461 231 H N -0.711 118.452 119.070 0.154 0.000 2.553 231 H HA 0.419 4.975 4.556 -0.000 0.000 0.265 231 H C 1.837 177.232 175.328 0.111 0.000 0.964 231 H CA 0.995 57.126 56.048 0.138 0.000 1.156 231 H CB 0.172 29.995 29.762 0.102 0.000 1.411 231 H HN 0.427 nan 8.280 nan 0.000 0.558 232 I N -0.175 120.511 120.570 0.195 0.000 2.681 232 I HA -0.109 4.061 4.170 -0.000 0.000 0.247 232 I C 1.412 177.643 176.117 0.190 0.000 1.091 232 I CA 0.328 61.714 61.300 0.144 0.000 1.442 232 I CB 0.026 38.055 38.000 0.048 0.000 1.219 232 I HN 0.136 nan 8.210 nan 0.000 0.451 233 N N 1.179 120.020 118.700 0.235 0.000 2.573 233 N HA -0.103 4.637 4.740 -0.000 0.000 0.187 233 N C 1.873 177.601 175.510 0.364 0.000 1.107 233 N CA 1.301 54.542 53.050 0.318 0.000 0.918 233 N CB -0.250 38.436 38.487 0.331 0.000 0.966 233 N HN 0.379 nan 8.380 nan 0.000 0.448 234 S N -0.611 115.245 115.700 0.261 0.000 2.442 234 S HA -0.052 4.418 4.470 -0.000 0.000 0.236 234 S C 2.112 176.799 174.600 0.144 0.000 1.007 234 S CA 0.963 59.280 58.200 0.195 0.000 0.965 234 S CB -0.768 62.529 63.200 0.162 0.000 0.773 234 S HN 0.314 nan 8.310 nan 0.000 0.504 235 G N 2.010 110.908 108.800 0.162 0.000 2.450 235 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.220 235 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.220 235 G C 1.323 176.289 174.900 0.109 0.000 1.130 235 G CA 0.920 46.097 45.100 0.128 0.000 0.760 235 G HN 0.594 nan 8.290 nan 0.000 0.557 236 I N 0.636 121.300 120.570 0.156 0.000 2.252 236 I HA -0.117 4.053 4.170 -0.000 0.000 0.245 236 I C 2.399 178.504 176.117 -0.019 0.000 1.102 236 I CA 0.574 61.959 61.300 0.140 0.000 1.385 236 I CB -0.093 38.097 38.000 0.316 0.000 1.064 236 I HN 0.076 nan 8.210 nan 0.000 0.414 237 I N 0.577 121.087 120.570 -0.100 0.000 2.406 237 I HA -0.172 3.998 4.170 -0.000 0.000 0.249 237 I C 2.140 178.195 176.117 -0.104 0.000 1.122 237 I CA 1.249 62.456 61.300 -0.154 0.000 1.431 237 I CB -1.555 36.346 38.000 -0.166 0.000 1.087 237 I HN 0.271 nan 8.210 nan 0.000 0.424 238 N N 1.481 120.155 118.700 -0.043 0.000 2.104 238 N HA -0.223 4.517 4.740 -0.000 0.000 0.190 238 N C 1.831 177.312 175.510 -0.047 0.000 1.024 238 N CA 1.236 54.270 53.050 -0.026 0.000 0.853 238 N CB -0.282 38.227 38.487 0.038 0.000 1.008 238 N HN 0.255 nan 8.380 nan 0.000 0.424 239 K N 1.177 121.539 120.400 -0.063 0.000 2.057 239 K HA 0.063 4.383 4.320 -0.000 0.000 0.207 239 K C 1.791 178.304 176.600 -0.145 0.000 1.049 239 K CA 1.312 57.534 56.287 -0.107 0.000 0.931 239 K CB -0.568 31.857 32.500 -0.126 0.000 0.714 239 K HN 0.107 nan 8.250 nan 0.000 0.440 240 A N 0.572 123.268 122.820 -0.208 0.000 1.908 240 A HA -0.085 4.235 4.320 -0.000 0.000 0.218 240 A C 2.390 179.788 177.584 -0.309 0.000 1.181 240 A CA 2.132 53.957 52.037 -0.352 0.000 0.627 240 A CB -1.134 17.459 19.000 -0.679 0.000 0.818 240 A HN 0.441 nan 8.150 nan 0.000 0.445 241 A N -1.524 121.137 122.820 -0.265 0.000 1.902 241 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 241 A C 2.152 179.578 177.584 -0.263 0.000 1.181 241 A CA 1.685 53.540 52.037 -0.302 0.000 0.623 241 A CB -0.836 17.910 19.000 -0.424 0.000 0.818 241 A HN 0.772 nan 8.150 nan 0.000 0.443 242 Y N 0.521 120.595 120.300 -0.376 0.000 2.181 242 Y HA -0.164 4.386 4.550 -0.000 0.000 0.288 242 Y C 1.919 177.484 175.900 -0.558 0.000 1.146 242 Y CA 1.852 59.557 58.100 -0.658 0.000 1.164 242 Y CB -0.311 37.806 38.460 -0.572 0.000 0.982 242 Y HN 0.213 nan 8.280 nan 0.000 0.515 243 L N -0.416 120.561 121.223 -0.411 0.000 2.046 243 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 243 L C 2.456 179.111 176.870 -0.359 0.000 1.077 243 L CA 1.419 56.024 54.840 -0.392 0.000 0.747 243 L CB -0.553 41.383 42.059 -0.205 0.000 0.896 243 L HN 0.277 nan 8.230 nan 0.000 0.432 244 I N -1.012 119.390 120.570 -0.280 0.000 2.208 244 I HA -0.335 3.835 4.170 -0.000 0.000 0.245 244 I C 2.817 178.803 176.117 -0.219 0.000 1.097 244 I CA 1.552 62.744 61.300 -0.180 0.000 1.363 244 I CB -0.249 37.712 38.000 -0.064 0.000 1.051 244 I HN 0.236 nan 8.210 nan 0.000 0.413 245 S N -0.124 115.386 115.700 -0.317 0.000 2.348 245 S HA -0.131 4.339 4.470 -0.000 0.000 0.219 245 S C 1.953 176.317 174.600 -0.394 0.000 1.033 245 S CA 1.018 59.041 58.200 -0.295 0.000 0.974 245 S CB 0.048 63.117 63.200 -0.218 0.000 0.868 245 S HN 0.347 nan 8.310 nan 0.000 0.459 246 Q N 0.360 119.739 119.800 -0.702 0.000 2.376 246 Q HA 0.317 4.657 4.340 -0.000 0.000 0.206 246 Q C 1.312 177.022 176.000 -0.483 0.000 0.921 246 Q CA 0.674 56.074 55.803 -0.671 0.000 0.911 246 Q CB -0.263 27.783 28.738 -1.154 0.000 1.032 246 Q HN 0.637 nan 8.270 nan 0.000 0.510 247 G N -0.122 108.401 108.800 -0.461 0.000 2.828 247 G HA2 0.164 4.124 3.960 -0.000 0.000 0.463 247 G HA3 0.164 4.124 3.960 -0.000 0.000 0.463 247 G C 0.059 174.817 174.900 -0.237 0.000 1.394 247 G CA -0.045 44.889 45.100 -0.277 0.000 0.862 247 G HN 0.783 nan 8.290 nan 0.000 0.540 248 G N -2.509 106.215 108.800 -0.125 0.000 2.361 248 G HA2 0.605 4.565 3.960 -0.000 0.000 0.331 248 G HA3 0.605 4.565 3.960 -0.000 0.000 0.331 248 G C -0.672 174.219 174.900 -0.014 0.000 1.324 248 G CA 0.504 45.566 45.100 -0.063 0.000 0.984 248 G HN 1.815 nan 8.290 nan 0.000 0.586 249 T N 0.443 115.007 114.554 0.017 0.000 2.779 249 T HA 0.618 4.968 4.350 -0.000 0.000 0.280 249 T C -0.942 173.819 174.700 0.103 0.000 0.987 249 T CA -0.200 61.929 62.100 0.048 0.000 0.966 249 T CB 1.277 70.157 68.868 0.021 0.000 0.933 249 T HN 0.798 nan 8.240 nan 0.000 0.442 250 H N 1.958 121.031 119.070 0.005 0.000 2.744 250 H HA 0.347 4.903 4.556 -0.000 0.000 0.339 250 H C -0.830 174.567 175.328 0.115 0.000 1.004 250 H CA -1.054 54.994 56.048 -0.001 0.000 1.257 250 H CB 0.160 29.961 29.762 0.065 0.000 1.552 250 H HN 0.670 nan 8.280 nan 0.000 0.522 251 Y N 3.003 123.163 120.300 -0.233 0.000 3.305 251 Y HA -0.241 4.309 4.550 -0.000 0.000 0.212 251 Y C 1.631 177.490 175.900 -0.069 0.000 1.248 251 Y CA 1.728 59.710 58.100 -0.197 0.000 1.359 251 Y CB -1.490 36.810 38.460 -0.266 0.000 1.407 251 Y HN 1.102 nan 8.280 nan 0.000 0.572 252 G N -2.061 106.770 108.800 0.052 0.000 2.184 252 G HA2 -0.257 3.702 3.960 -0.000 0.000 0.264 252 G HA3 -0.257 3.702 3.960 -0.000 0.000 0.264 252 G C -0.089 174.849 174.900 0.063 0.000 0.975 252 G CA 0.050 45.181 45.100 0.051 0.000 0.642 252 G HN 0.703 nan 8.290 nan 0.000 0.536 253 V N 1.580 121.550 119.914 0.092 0.000 2.370 253 V HA 0.622 4.742 4.120 -0.000 0.000 0.283 253 V C 0.487 176.625 176.094 0.074 0.000 1.023 253 V CA -0.275 62.078 62.300 0.088 0.000 0.857 253 V CB 1.694 33.588 31.823 0.118 0.000 0.985 253 V HN 0.309 nan 8.190 nan 0.000 0.443 254 S N 3.959 119.685 115.700 0.043 0.000 2.525 254 S HA 0.644 5.114 4.470 -0.000 0.000 0.278 254 S C -0.261 174.344 174.600 0.009 0.000 1.234 254 S CA -0.496 57.717 58.200 0.022 0.000 1.058 254 S CB 1.536 64.741 63.200 0.009 0.000 0.983 254 S HN 0.486 nan 8.310 nan 0.000 0.495 255 V N 3.566 123.472 119.914 -0.013 0.000 2.540 255 V HA 0.375 4.495 4.120 -0.000 0.000 0.302 255 V C -0.332 175.722 176.094 -0.066 0.000 1.035 255 V CA -0.829 61.449 62.300 -0.038 0.000 0.873 255 V CB 1.908 33.696 31.823 -0.059 0.000 0.992 255 V HN 0.658 nan 8.190 nan 0.000 0.428 256 V N 3.849 123.725 119.914 -0.063 0.000 2.385 256 V HA 0.484 4.604 4.120 -0.000 0.000 0.269 256 V C 1.092 177.124 176.094 -0.104 0.000 1.043 256 V CA -0.151 62.104 62.300 -0.075 0.000 0.906 256 V CB 1.217 33.006 31.823 -0.057 0.000 0.995 256 V HN 1.007 nan 8.190 nan 0.000 0.467 257 G N 4.147 112.866 108.800 -0.135 0.000 2.441 257 G HA2 0.383 4.343 3.960 -0.000 0.000 0.243 257 G HA3 0.383 4.343 3.960 -0.000 0.000 0.243 257 G C 0.612 175.431 174.900 -0.135 0.000 1.281 257 G CA -0.289 44.709 45.100 -0.170 0.000 0.854 257 G HN 0.987 nan 8.290 nan 0.000 0.560 258 I N -0.190 120.299 120.570 -0.135 0.000 4.082 258 I HA 0.542 4.712 4.170 -0.000 0.000 0.337 258 I C 0.800 176.852 176.117 -0.108 0.000 1.352 258 I CA 0.023 61.249 61.300 -0.124 0.000 1.097 258 I CB -0.147 37.770 38.000 -0.138 0.000 1.048 258 I HN 0.912 nan 8.210 nan 0.000 0.393 259 G N 2.018 110.753 108.800 -0.108 0.000 2.663 259 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.686 259 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.686 259 G C 0.097 174.967 174.900 -0.051 0.000 1.246 259 G CA -0.310 44.741 45.100 -0.082 0.000 0.795 259 G HN 0.310 nan 8.290 nan 0.000 0.627 260 R N 0.074 120.543 120.500 -0.052 0.000 2.092 260 R HA -0.044 4.296 4.340 -0.000 0.000 0.231 260 R C 1.965 178.270 176.300 0.007 0.000 1.119 260 R CA 1.682 57.758 56.100 -0.041 0.000 0.970 260 R CB -0.190 29.994 30.300 -0.194 0.000 0.864 260 R HN 0.634 nan 8.270 nan 0.000 0.440 261 D N 0.977 121.387 120.400 0.017 0.000 2.097 261 D HA -0.149 4.491 4.640 -0.000 0.000 0.195 261 D C 1.687 178.058 176.300 0.118 0.000 0.989 261 D CA 1.366 55.405 54.000 0.064 0.000 0.827 261 D CB -0.048 40.779 40.800 0.045 0.000 0.966 261 D HN 0.223 nan 8.370 nan 0.000 0.456 262 K N 0.133 120.590 120.400 0.095 0.000 2.148 262 K HA -0.078 4.242 4.320 -0.000 0.000 0.204 262 K C 2.119 178.843 176.600 0.207 0.000 1.050 262 K CA 0.176 56.556 56.287 0.156 0.000 0.942 262 K CB -0.117 32.379 32.500 -0.007 0.000 0.724 262 K HN 0.022 nan 8.250 nan 0.000 0.446 263 L N 0.965 122.270 121.223 0.136 0.000 2.012 263 L HA -0.096 4.244 4.340 -0.000 0.000 0.210 263 L C 2.107 179.119 176.870 0.237 0.000 1.073 263 L CA 2.135 57.070 54.840 0.160 0.000 0.748 263 L CB -0.996 41.078 42.059 0.024 0.000 0.891 263 L HN 0.163 nan 8.230 nan 0.000 0.431 264 G N -0.799 108.124 108.800 0.205 0.000 2.418 264 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.217 264 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.217 264 G C 1.675 176.918 174.900 0.570 0.000 1.158 264 G CA 0.888 46.204 45.100 0.360 0.000 0.771 264 G HN 0.436 nan 8.290 nan 0.000 0.545 265 K N -0.150 120.522 120.400 0.455 0.000 2.057 265 K HA 0.054 4.373 4.320 -0.000 0.000 0.207 265 K C 2.454 179.295 176.600 0.402 0.000 1.049 265 K CA 0.906 57.450 56.287 0.429 0.000 0.931 265 K CB -0.224 32.469 32.500 0.321 0.000 0.714 265 K HN 0.327 nan 8.250 nan 0.000 0.440 266 I N -0.015 120.793 120.570 0.397 0.000 2.179 266 I HA -0.256 3.914 4.170 -0.000 0.000 0.242 266 I C 1.954 178.240 176.117 0.281 0.000 1.088 266 I CA 1.335 62.829 61.300 0.323 0.000 1.357 266 I CB -0.203 37.996 38.000 0.332 0.000 1.051 266 I HN 0.026 nan 8.210 nan 0.000 0.409 267 F N -0.416 119.684 119.950 0.250 0.000 2.259 267 F HA -0.197 4.330 4.527 -0.000 0.000 0.298 267 F C 2.390 178.409 175.800 0.364 0.000 1.088 267 F CA 1.190 59.348 58.000 0.264 0.000 1.358 267 F CB -0.684 38.414 39.000 0.163 0.000 1.040 267 F HN 0.033 nan 8.300 nan 0.000 0.505 268 Y N 0.737 121.325 120.300 0.480 0.000 2.200 268 Y HA -0.171 4.379 4.550 -0.000 0.000 0.290 268 Y C 2.696 178.638 175.900 0.069 0.000 1.137 268 Y CA 1.661 59.868 58.100 0.180 0.000 1.163 268 Y CB -0.370 38.000 38.460 -0.150 0.000 0.988 268 Y HN -0.083 nan 8.280 nan 0.000 0.518 269 R N 0.095 120.681 120.500 0.143 0.000 2.075 269 R HA -0.124 4.216 4.340 -0.000 0.000 0.232 269 R C 2.349 178.622 176.300 -0.044 0.000 1.126 269 R CA 1.218 57.325 56.100 0.012 0.000 0.963 269 R CB -0.503 29.863 30.300 0.111 0.000 0.858 269 R HN 0.413 nan 8.270 nan 0.000 0.435 270 A N 1.112 123.953 122.820 0.035 0.000 1.877 270 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 270 A C 2.034 179.601 177.584 -0.030 0.000 1.186 270 A CA 1.326 53.391 52.037 0.047 0.000 0.620 270 A CB -0.636 18.302 19.000 -0.103 0.000 0.822 270 A HN 0.393 nan 8.150 nan 0.000 0.443 271 L N 0.372 121.555 121.223 -0.066 0.000 2.046 271 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 271 L C 2.583 179.323 176.870 -0.216 0.000 1.077 271 L CA 2.920 57.697 54.840 -0.104 0.000 0.747 271 L CB -0.686 41.325 42.059 -0.080 0.000 0.896 271 L HN 0.548 nan 8.230 nan 0.000 0.432 272 T N -4.843 109.489 114.554 -0.371 0.000 3.065 272 T HA 0.006 4.356 4.350 -0.000 0.000 0.252 272 T C 1.690 176.205 174.700 -0.309 0.000 1.099 272 T CA 0.809 62.680 62.100 -0.381 0.000 1.063 272 T CB 0.220 68.737 68.868 -0.584 0.000 0.948 272 T HN 0.307 nan 8.240 nan 0.000 0.506 273 Q N -1.166 118.418 119.800 -0.360 0.000 2.404 273 Q HA 0.380 4.720 4.340 -0.000 0.000 0.262 273 Q C 0.613 176.224 176.000 -0.648 0.000 0.846 273 Q CA 0.323 55.794 55.803 -0.554 0.000 0.978 273 Q CB 0.509 28.766 28.738 -0.802 0.000 1.156 273 Q HN 0.627 nan 8.270 nan 0.000 0.548 274 Y N -1.120 119.126 120.300 -0.090 0.000 2.526 274 Y HA 0.366 4.916 4.550 -0.000 0.000 0.265 274 Y C 0.213 176.069 175.900 -0.073 0.000 1.092 274 Y CA -0.402 57.650 58.100 -0.080 0.000 1.277 274 Y CB 0.635 39.041 38.460 -0.090 0.000 1.228 274 Y HN -0.109 nan 8.280 nan 0.000 0.507 275 L N 1.355 122.610 121.223 0.053 0.000 2.452 275 L HA 0.316 4.655 4.340 -0.000 0.000 0.267 275 L C 0.671 177.542 176.870 0.002 0.000 1.188 275 L CA -0.082 54.771 54.840 0.021 0.000 0.821 275 L CB 0.762 42.825 42.059 0.006 0.000 1.102 275 L HN 0.160 nan 8.230 nan 0.000 0.470 276 T N -1.790 112.769 114.554 0.007 0.000 2.888 276 T HA 0.421 4.770 4.350 -0.000 0.000 0.288 276 T C -2.258 172.445 174.700 0.005 0.000 1.063 276 T CA -1.864 60.237 62.100 0.002 0.000 1.010 276 T CB 1.847 70.719 68.868 0.006 0.000 1.214 276 T HN 0.218 nan 8.240 nan 0.000 0.533 277 P HA -0.030 nan 4.420 nan 0.000 0.218 277 P C 1.173 178.483 177.300 0.016 0.000 1.148 277 P CA 1.337 64.444 63.100 0.011 0.000 0.822 277 P CB -0.118 31.591 31.700 0.014 0.000 0.784 278 T N -5.817 108.747 114.554 0.016 0.000 3.174 278 T HA 0.257 4.606 4.350 -0.000 0.000 0.269 278 T C 0.517 175.233 174.700 0.025 0.000 1.017 278 T CA -0.397 61.715 62.100 0.020 0.000 0.899 278 T CB -0.690 68.187 68.868 0.015 0.000 1.077 278 T HN -0.198 nan 8.240 nan 0.000 0.552 279 S N 3.881 119.599 115.700 0.029 0.000 2.552 279 S HA 0.279 4.749 4.470 -0.000 0.000 0.289 279 S C 0.601 175.246 174.600 0.075 0.000 1.304 279 S CA -0.518 57.705 58.200 0.039 0.000 1.063 279 S CB 0.107 63.328 63.200 0.035 0.000 0.848 279 S HN 0.874 nan 8.310 nan 0.000 0.499 280 N N 1.150 119.897 118.700 0.078 0.000 2.671 280 N HA 0.412 5.152 4.740 -0.000 0.000 0.303 280 N C 0.397 176.062 175.510 0.258 0.000 1.277 280 N CA -0.886 52.244 53.050 0.133 0.000 0.933 280 N CB -0.220 38.298 38.487 0.051 0.000 1.190 280 N HN 0.271 nan 8.380 nan 0.000 0.600 281 F N -0.478 119.479 119.950 0.012 0.000 2.126 281 F HA -0.112 4.415 4.527 -0.000 0.000 0.299 281 F C 2.717 178.432 175.800 -0.141 0.000 1.096 281 F CA 1.154 59.143 58.000 -0.018 0.000 1.255 281 F CB -1.206 37.790 39.000 -0.007 0.000 0.997 281 F HN 0.594 nan 8.300 nan 0.000 0.479 282 S N -0.579 115.140 115.700 0.032 0.000 2.382 282 S HA -0.217 4.253 4.470 -0.000 0.000 0.228 282 S C 1.945 176.460 174.600 -0.141 0.000 1.027 282 S CA 1.414 59.551 58.200 -0.105 0.000 0.991 282 S CB -0.217 62.927 63.200 -0.092 0.000 0.823 282 S HN 0.509 nan 8.310 nan 0.000 0.469 283 Q N -0.127 119.626 119.800 -0.078 0.000 2.230 283 Q HA -0.001 4.339 4.340 -0.000 0.000 0.202 283 Q C 2.138 178.051 176.000 -0.144 0.000 0.963 283 Q CA 1.103 56.848 55.803 -0.096 0.000 0.866 283 Q CB -0.233 28.481 28.738 -0.040 0.000 0.931 283 Q HN 0.496 nan 8.270 nan 0.000 0.452 284 L N 0.991 122.133 121.223 -0.134 0.000 2.056 284 L HA -0.155 4.185 4.340 -0.000 0.000 0.207 284 L C 2.350 178.949 176.870 -0.452 0.000 1.078 284 L CA 1.716 56.441 54.840 -0.192 0.000 0.749 284 L CB -0.380 41.630 42.059 -0.081 0.000 0.901 284 L HN 0.036 nan 8.230 nan 0.000 0.433 285 R N -0.278 119.806 120.500 -0.694 0.000 2.083 285 R HA -0.175 4.165 4.340 -0.000 0.000 0.237 285 R C 2.144 178.086 176.300 -0.597 0.000 1.137 285 R CA 1.592 57.009 56.100 -1.138 0.000 0.951 285 R CB -0.501 29.206 30.300 -0.988 0.000 0.851 285 R HN 0.494 nan 8.270 nan 0.000 0.434 286 A N 0.731 123.317 122.820 -0.390 0.000 1.902 286 A HA -0.096 4.224 4.320 -0.000 0.000 0.217 286 A C 2.378 179.772 177.584 -0.317 0.000 1.181 286 A CA 1.710 53.571 52.037 -0.293 0.000 0.623 286 A CB -0.761 18.105 19.000 -0.223 0.000 0.818 286 A HN 0.580 nan 8.150 nan 0.000 0.443 287 A N -0.218 122.423 122.820 -0.299 0.000 1.898 287 A HA 0.189 4.509 4.320 -0.000 0.000 0.216 287 A C 2.494 179.923 177.584 -0.258 0.000 1.181 287 A CA 2.010 53.882 52.037 -0.276 0.000 0.620 287 A CB -0.955 17.974 19.000 -0.117 0.000 0.819 287 A HN 1.027 nan 8.150 nan 0.000 0.442 288 A N -0.616 122.027 122.820 -0.296 0.000 1.898 288 A HA 0.036 4.356 4.320 -0.000 0.000 0.216 288 A C 2.215 179.718 177.584 -0.134 0.000 1.181 288 A CA 1.696 53.584 52.037 -0.248 0.000 0.620 288 A CB -0.852 17.997 19.000 -0.252 0.000 0.819 288 A HN 0.365 nan 8.150 nan 0.000 0.442 289 V N -0.161 119.650 119.914 -0.172 0.000 2.358 289 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 289 V C 2.740 178.761 176.094 -0.122 0.000 1.047 289 V CA 2.323 64.558 62.300 -0.109 0.000 1.035 289 V CB -0.698 31.046 31.823 -0.132 0.000 0.658 289 V HN 0.693 nan 8.190 nan 0.000 0.452 290 Q N 0.365 120.025 119.800 -0.233 0.000 2.119 290 Q HA -0.144 4.196 4.340 -0.000 0.000 0.201 290 Q C 2.327 178.231 176.000 -0.159 0.000 0.972 290 Q CA 2.214 57.839 55.803 -0.297 0.000 0.847 290 Q CB -0.437 27.901 28.738 -0.667 0.000 0.903 290 Q HN 0.604 nan 8.270 nan 0.000 0.433 291 S N 0.019 115.670 115.700 -0.082 0.000 2.356 291 S HA -0.108 4.362 4.470 -0.000 0.000 0.223 291 S C 1.914 176.552 174.600 0.062 0.000 1.032 291 S CA 1.005 59.260 58.200 0.092 0.000 1.005 291 S CB -0.583 62.686 63.200 0.115 0.000 0.867 291 S HN 0.600 nan 8.310 nan 0.000 0.449 292 A N 1.171 124.039 122.820 0.080 0.000 1.972 292 A HA -0.092 4.228 4.320 -0.000 0.000 0.219 292 A C 2.292 179.954 177.584 0.130 0.000 1.169 292 A CA 1.925 54.075 52.037 0.187 0.000 0.635 292 A CB -1.186 17.935 19.000 0.202 0.000 0.810 292 A HN 0.471 nan 8.150 nan 0.000 0.446 293 T N 0.318 114.900 114.554 0.048 0.000 2.737 293 T HA -0.117 4.233 4.350 -0.000 0.000 0.265 293 T C 1.503 176.203 174.700 -0.001 0.000 1.038 293 T CA 1.489 63.603 62.100 0.024 0.000 1.144 293 T CB -0.406 68.452 68.868 -0.016 0.000 0.866 293 T HN 0.473 nan 8.240 nan 0.000 0.434 294 D N 1.219 121.613 120.400 -0.009 0.000 2.123 294 D HA -0.036 4.604 4.640 -0.000 0.000 0.196 294 D C 2.081 178.323 176.300 -0.096 0.000 0.992 294 D CA 0.932 54.923 54.000 -0.016 0.000 0.833 294 D CB -0.304 40.522 40.800 0.042 0.000 0.954 294 D HN 0.337 nan 8.370 nan 0.000 0.455 295 L N -1.232 119.863 121.223 -0.213 0.000 2.162 295 L HA -0.073 4.267 4.340 -0.000 0.000 0.205 295 L C 1.413 177.868 176.870 -0.692 0.000 1.086 295 L CA 0.801 55.316 54.840 -0.542 0.000 0.778 295 L CB -0.073 41.450 42.059 -0.894 0.000 0.928 295 L HN 0.051 nan 8.230 nan 0.000 0.446 296 Y N -0.725 119.596 120.300 0.035 0.000 2.471 296 Y HA 0.508 5.058 4.550 -0.000 0.000 0.249 296 Y C 0.979 176.889 175.900 0.018 0.000 1.116 296 Y CA -0.222 57.893 58.100 0.026 0.000 1.240 296 Y CB 0.556 39.033 38.460 0.028 0.000 1.251 296 Y HN 0.060 nan 8.280 nan 0.000 0.527 297 G N 0.462 109.326 108.800 0.106 0.000 2.788 297 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.686 297 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.686 297 G C 0.672 175.611 174.900 0.065 0.000 1.147 297 G CA -0.206 44.935 45.100 0.069 0.000 0.755 297 G HN 0.394 nan 8.290 nan 0.000 0.634 298 S N -0.742 114.978 115.700 0.035 0.000 2.419 298 S HA -0.093 4.377 4.470 -0.000 0.000 0.235 298 S C 2.044 176.659 174.600 0.026 0.000 1.019 298 S CA 2.417 60.631 58.200 0.023 0.000 0.982 298 S CB -0.245 62.959 63.200 0.006 0.000 0.789 298 S HN 2.292 nan 8.310 nan 0.000 0.490 299 T N 0.250 114.822 114.554 0.029 0.000 3.186 299 T HA 0.355 4.705 4.350 -0.000 0.000 0.257 299 T C 0.540 175.258 174.700 0.029 0.000 1.029 299 T CA -0.050 62.065 62.100 0.023 0.000 0.916 299 T CB -0.363 68.516 68.868 0.017 0.000 1.041 299 T HN 0.492 nan 8.240 nan 0.000 0.562 300 S N 0.508 116.236 115.700 0.046 0.000 2.614 300 S HA 0.265 4.735 4.470 -0.000 0.000 0.265 300 S C 1.237 175.848 174.600 0.017 0.000 1.303 300 S CA -0.570 57.657 58.200 0.046 0.000 1.000 300 S CB 1.559 64.820 63.200 0.102 0.000 0.935 300 S HN 0.221 nan 8.310 nan 0.000 0.551 301 Q N 0.659 120.450 119.800 -0.014 0.000 2.167 301 Q HA -0.082 4.258 4.340 -0.000 0.000 0.202 301 Q C 1.547 177.520 176.000 -0.045 0.000 0.970 301 Q CA 1.878 57.662 55.803 -0.033 0.000 0.855 301 Q CB -0.552 28.154 28.738 -0.053 0.000 0.911 301 Q HN 0.859 nan 8.270 nan 0.000 0.438 302 E N -0.765 119.389 120.200 -0.077 0.000 2.058 302 E HA -0.130 4.220 4.350 -0.000 0.000 0.194 302 E C 1.953 178.569 176.600 0.026 0.000 0.997 302 E CA 1.511 57.859 56.400 -0.087 0.000 0.801 302 E CB -0.330 29.228 29.700 -0.237 0.000 0.746 302 E HN 0.195 nan 8.360 nan 0.000 0.450 303 V N 0.814 120.766 119.914 0.062 0.000 2.358 303 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 303 V C 2.176 178.297 176.094 0.045 0.000 1.047 303 V CA 1.709 64.049 62.300 0.066 0.000 1.035 303 V CB -0.801 31.057 31.823 0.058 0.000 0.658 303 V HN 0.356 nan 8.190 nan 0.000 0.452 304 A N -0.412 122.424 122.820 0.027 0.000 1.902 304 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 304 A C 2.485 180.084 177.584 0.024 0.000 1.181 304 A CA 2.342 54.391 52.037 0.021 0.000 0.623 304 A CB -0.696 18.309 19.000 0.007 0.000 0.818 304 A HN 0.507 nan 8.150 nan 0.000 0.443 305 S N -0.592 115.115 115.700 0.012 0.000 2.383 305 S HA -0.094 4.376 4.470 -0.000 0.000 0.227 305 S C 1.859 176.482 174.600 0.038 0.000 1.026 305 S CA 1.267 59.468 58.200 0.003 0.000 0.981 305 S CB -0.344 62.837 63.200 -0.031 0.000 0.818 305 S HN 0.344 nan 8.310 nan 0.000 0.472 306 V N 1.970 121.933 119.914 0.083 0.000 2.358 306 V HA -0.179 3.941 4.120 -0.000 0.000 0.246 306 V C 2.248 178.488 176.094 0.243 0.000 1.047 306 V CA 1.596 64.002 62.300 0.177 0.000 1.035 306 V CB -0.502 31.436 31.823 0.191 0.000 0.658 306 V HN 0.426 nan 8.190 nan 0.000 0.452 307 K N -0.556 119.933 120.400 0.149 0.000 2.057 307 K HA -0.186 4.134 4.320 -0.000 0.000 0.207 307 K C 2.339 179.018 176.600 0.130 0.000 1.049 307 K CA 1.266 57.634 56.287 0.134 0.000 0.931 307 K CB -0.236 32.301 32.500 0.063 0.000 0.714 307 K HN 0.381 nan 8.250 nan 0.000 0.440 308 Q N 0.200 120.049 119.800 0.082 0.000 2.084 308 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 308 Q C 2.211 178.244 176.000 0.055 0.000 0.978 308 Q CA 1.588 57.427 55.803 0.060 0.000 0.844 308 Q CB -0.283 28.473 28.738 0.030 0.000 0.898 308 Q HN 0.336 nan 8.270 nan 0.000 0.426 309 A N 0.027 122.858 122.820 0.018 0.000 1.877 309 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 309 A C 1.892 179.405 177.584 -0.119 0.000 1.186 309 A CA 1.154 53.141 52.037 -0.084 0.000 0.620 309 A CB -0.794 18.090 19.000 -0.193 0.000 0.822 309 A HN 0.272 nan 8.150 nan 0.000 0.443 310 F N 0.536 120.496 119.950 0.016 0.000 2.234 310 F HA -0.108 4.419 4.527 -0.000 0.000 0.299 310 F C 2.025 177.820 175.800 -0.009 0.000 1.087 310 F CA 1.455 59.450 58.000 -0.008 0.000 1.340 310 F CB -0.205 38.775 39.000 -0.034 0.000 1.031 310 F HN 0.201 nan 8.300 nan 0.000 0.500 311 D N 0.041 120.540 120.400 0.165 0.000 2.117 311 D HA -0.134 4.506 4.640 -0.000 0.000 0.197 311 D C 2.373 178.742 176.300 0.115 0.000 0.987 311 D CA 1.346 55.412 54.000 0.111 0.000 0.829 311 D CB -0.542 40.313 40.800 0.093 0.000 0.961 311 D HN 0.224 nan 8.370 nan 0.000 0.460 312 A N 0.650 123.548 122.820 0.131 0.000 1.972 312 A HA -0.135 4.185 4.320 -0.000 0.000 0.219 312 A C 2.188 179.947 177.584 0.291 0.000 1.169 312 A CA 1.755 53.924 52.037 0.221 0.000 0.635 312 A CB -0.470 18.670 19.000 0.234 0.000 0.810 312 A HN 0.253 nan 8.150 nan 0.000 0.446 313 V N -3.938 116.057 119.914 0.134 0.000 3.596 313 V HA 0.541 4.661 4.120 -0.000 0.000 0.289 313 V C 1.227 177.063 176.094 -0.430 0.000 1.336 313 V CA 0.502 62.805 62.300 0.005 0.000 1.137 313 V CB -0.907 30.942 31.823 0.044 0.000 0.966 313 V HN 1.469 nan 8.190 nan 0.000 0.428 314 G N 0.259 108.869 108.800 -0.317 0.000 2.160 314 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.251 314 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.251 314 G C 0.003 174.827 174.900 -0.127 0.000 1.008 314 G CA 0.170 45.104 45.100 -0.277 0.000 0.724 314 G HN 0.889 nan 8.290 nan 0.000 0.514 315 V N 0.498 120.375 119.914 -0.061 0.000 2.333 315 V HA 0.563 4.683 4.120 -0.000 0.000 0.274 315 V C 0.479 176.534 176.094 -0.066 0.000 1.028 315 V CA -0.449 61.780 62.300 -0.118 0.000 0.851 315 V CB 1.382 33.258 31.823 0.088 0.000 1.000 315 V HN 0.288 nan 8.190 nan 0.000 0.456 316 K N 0.000 120.322 120.400 -0.131 0.000 2.780 316 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 316 K CA 0.000 56.233 56.287 -0.089 0.000 0.838 316 K CB 0.000 32.466 32.500 -0.056 0.000 1.064 316 K HN 0.000 nan 8.250 nan 0.000 0.543