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 1l3f_1_E 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 0.000 176.090 176.117 -0.045 0.000 1.063 1 I CA 0.000 61.236 61.300 -0.106 0.000 1.566 1 I CB 0.000 37.841 38.000 -0.265 0.000 1.214 2 T N 4.017 118.541 114.554 -0.051 0.000 2.807 2 T HA 0.973 5.323 4.350 -0.000 0.000 0.279 2 T C -0.004 174.683 174.700 -0.023 0.000 0.993 2 T CA -0.198 61.893 62.100 -0.015 0.000 0.970 2 T CB 1.652 70.514 68.868 -0.011 0.000 0.950 2 T HN 1.206 nan 8.240 nan 0.000 0.441 3 G N 1.125 109.934 108.800 0.014 0.000 2.335 3 G HA2 0.464 4.424 3.960 -0.000 0.000 0.291 3 G HA3 0.464 4.424 3.960 -0.000 0.000 0.291 3 G C -1.140 173.813 174.900 0.088 0.000 1.261 3 G CA -0.859 44.260 45.100 0.031 0.000 0.871 3 G HN 0.688 nan 8.290 nan 0.000 0.491 4 T N 1.540 116.185 114.554 0.152 0.000 2.794 4 T HA 0.511 4.861 4.350 -0.000 0.000 0.296 4 T C 0.547 175.376 174.700 0.215 0.000 0.949 4 T CA 0.189 62.405 62.100 0.193 0.000 1.101 4 T CB 1.117 70.133 68.868 0.248 0.000 0.905 4 T HN 0.505 nan 8.240 nan 0.000 0.516 5 S N 3.239 119.031 115.700 0.153 0.000 2.498 5 S HA 0.374 4.844 4.470 -0.000 0.000 0.281 5 S C 0.800 175.497 174.600 0.162 0.000 1.265 5 S CA -0.554 57.730 58.200 0.140 0.000 1.071 5 S CB 0.068 63.320 63.200 0.087 0.000 0.894 5 S HN 0.892 nan 8.310 nan 0.000 0.491 6 T N 0.038 114.712 114.554 0.201 0.000 2.887 6 T HA 0.759 5.109 4.350 -0.000 0.000 0.292 6 T C -0.888 173.893 174.700 0.136 0.000 1.087 6 T CA -0.817 61.402 62.100 0.199 0.000 1.009 6 T CB 1.250 70.333 68.868 0.358 0.000 1.203 6 T HN 0.219 nan 8.240 nan 0.000 0.518 7 V N 1.276 121.244 119.914 0.089 0.000 2.482 7 V HA 0.728 4.848 4.120 -0.000 0.000 0.295 7 V C 0.850 176.962 176.094 0.029 0.000 1.026 7 V CA -0.404 61.930 62.300 0.057 0.000 0.856 7 V CB 1.033 32.882 31.823 0.044 0.000 1.001 7 V HN 1.309 nan 8.190 nan 0.000 0.424 8 G N 2.459 111.280 108.800 0.036 0.000 2.641 8 G HA2 0.778 4.738 3.960 -0.000 0.000 0.239 8 G HA3 0.778 4.738 3.960 -0.000 0.000 0.239 8 G C -0.716 174.227 174.900 0.071 0.000 1.402 8 G CA -0.398 44.741 45.100 0.064 0.000 1.046 8 G HN 1.225 nan 8.290 nan 0.000 0.565 9 V N -1.784 118.228 119.914 0.164 0.000 3.088 9 V HA 0.722 4.842 4.120 -0.000 0.000 0.272 9 V C -0.316 175.875 176.094 0.162 0.000 1.611 9 V CA 0.549 62.907 62.300 0.097 0.000 0.990 9 V CB 1.489 33.396 31.823 0.140 0.000 1.234 9 V HN 1.916 nan 8.190 nan 0.000 0.453 10 G N 4.507 113.168 108.800 -0.231 0.000 2.619 10 G HA2 0.733 4.693 3.960 -0.000 0.000 0.305 10 G HA3 0.733 4.693 3.960 -0.000 0.000 0.305 10 G C -1.445 172.878 174.900 -0.962 0.000 1.330 10 G CA -0.556 44.069 45.100 -0.792 0.000 0.789 10 G HN 1.250 nan 8.290 nan 0.000 0.487 11 R N -0.123 119.741 120.500 -1.059 0.000 2.562 11 R HA 0.710 5.050 4.340 -0.000 0.000 0.298 11 R C 0.370 176.429 176.300 -0.402 0.000 0.961 11 R CA -0.236 55.496 56.100 -0.614 0.000 0.881 11 R CB 1.692 31.721 30.300 -0.452 0.000 1.159 11 R HN 0.840 nan 8.270 nan 0.000 0.450 12 G N 0.667 109.261 108.800 -0.344 0.000 2.525 12 G HA2 0.137 4.096 3.960 -0.000 0.000 0.276 12 G HA3 0.137 4.096 3.960 -0.000 0.000 0.276 12 G C 0.780 175.570 174.900 -0.182 0.000 1.388 12 G CA -0.636 44.288 45.100 -0.294 0.000 1.050 12 G HN 0.347 nan 8.290 nan 0.000 0.520 13 V N -0.300 119.523 119.914 -0.151 0.000 2.759 13 V HA -0.052 4.068 4.120 -0.000 0.000 0.256 13 V C 2.003 178.072 176.094 -0.042 0.000 1.080 13 V CA 1.264 63.514 62.300 -0.082 0.000 1.101 13 V CB -0.511 31.271 31.823 -0.068 0.000 0.698 13 V HN 0.405 nan 8.190 nan 0.000 0.477 14 L N -0.096 121.099 121.223 -0.047 0.000 2.872 14 L HA 0.480 4.820 4.340 -0.000 0.000 0.245 14 L C 1.607 178.457 176.870 -0.034 0.000 1.211 14 L CA 0.643 55.468 54.840 -0.024 0.000 1.013 14 L CB 0.028 42.082 42.059 -0.008 0.000 1.326 14 L HN 0.384 nan 8.230 nan 0.000 0.525 15 G N 0.087 108.855 108.800 -0.053 0.000 2.225 15 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.254 15 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.254 15 G C -0.070 174.787 174.900 -0.072 0.000 0.988 15 G CA 0.233 45.306 45.100 -0.044 0.000 0.625 15 G HN 0.552 nan 8.290 nan 0.000 0.527 16 D N 1.103 121.444 120.400 -0.098 0.000 2.493 16 D HA 0.412 5.052 4.640 -0.000 0.000 0.240 16 D C 0.500 176.682 176.300 -0.197 0.000 1.142 16 D CA 0.304 54.230 54.000 -0.125 0.000 0.872 16 D CB 0.561 41.280 40.800 -0.135 0.000 1.173 16 D HN 0.472 nan 8.370 nan 0.000 0.467 17 Q N 1.467 121.175 119.800 -0.154 0.000 2.259 17 Q HA 0.342 4.682 4.340 -0.000 0.000 0.249 17 Q C -0.133 175.729 176.000 -0.230 0.000 0.914 17 Q CA -0.587 55.103 55.803 -0.188 0.000 0.904 17 Q CB 0.977 29.700 28.738 -0.024 0.000 1.213 17 Q HN 0.627 nan 8.270 nan 0.000 0.428 18 K N 1.093 121.318 120.400 -0.292 0.000 2.642 18 K HA 0.304 4.624 4.320 -0.000 0.000 0.290 18 K C -1.497 174.960 176.600 -0.239 0.000 1.006 18 K CA -0.878 55.220 56.287 -0.316 0.000 0.869 18 K CB 0.869 32.987 32.500 -0.638 0.000 1.499 18 K HN 0.704 nan 8.250 nan 0.000 0.403 19 N N 1.746 120.370 118.700 -0.127 0.000 2.477 19 N HA 0.717 5.457 4.740 -0.000 0.000 0.284 19 N C -0.233 175.290 175.510 0.021 0.000 1.182 19 N CA -0.868 52.158 53.050 -0.041 0.000 0.949 19 N CB 1.686 40.179 38.487 0.009 0.000 1.204 19 N HN 0.615 nan 8.380 nan 0.000 0.526 20 I N -3.100 117.471 120.570 0.001 0.000 2.842 20 I HA 0.308 4.478 4.170 -0.000 0.000 0.297 20 I C -1.414 174.717 176.117 0.023 0.000 1.380 20 I CA -1.144 60.172 61.300 0.026 0.000 1.018 20 I CB 1.972 39.933 38.000 -0.065 0.000 1.311 20 I HN 0.287 nan 8.210 nan 0.000 0.439 21 N N 4.103 122.832 118.700 0.049 0.000 2.420 21 N HA 0.317 5.057 4.740 -0.000 0.000 0.262 21 N C -0.108 175.471 175.510 0.115 0.000 1.144 21 N CA 0.189 53.274 53.050 0.058 0.000 0.952 21 N CB 1.437 39.924 38.487 -0.001 0.000 1.081 21 N HN 0.877 nan 8.380 nan 0.000 0.480 22 T N -1.151 113.484 114.554 0.136 0.000 2.724 22 T HA 0.642 4.991 4.350 -0.000 0.000 0.274 22 T C -0.175 174.681 174.700 0.260 0.000 0.984 22 T CA -0.662 61.561 62.100 0.205 0.000 1.024 22 T CB 1.785 70.824 68.868 0.285 0.000 1.320 22 T HN 0.211 nan 8.240 nan 0.000 0.555 23 T N 0.989 115.764 114.554 0.369 0.000 3.032 23 T HA 0.468 4.817 4.350 -0.000 0.000 0.312 23 T C -2.163 172.831 174.700 0.491 0.000 1.078 23 T CA -0.516 61.795 62.100 0.353 0.000 1.028 23 T CB 1.189 70.192 68.868 0.224 0.000 1.091 23 T HN 0.654 nan 8.240 nan 0.000 0.457 24 Y N 2.603 123.039 120.300 0.227 0.000 2.328 24 Y HA 0.642 5.191 4.550 -0.000 0.000 0.337 24 Y C -0.191 175.733 175.900 0.039 0.000 0.966 24 Y CA -0.783 57.348 58.100 0.052 0.000 1.136 24 Y CB 1.310 39.731 38.460 -0.064 0.000 1.170 24 Y HN 0.593 nan 8.280 nan 0.000 0.470 25 S N 4.674 119.770 115.700 -1.007 0.000 2.446 25 S HA 0.409 4.879 4.470 -0.000 0.000 0.230 25 S C -0.016 174.276 174.600 -0.513 0.000 1.051 25 S CA 0.298 58.098 58.200 -0.667 0.000 1.113 25 S CB -0.028 63.050 63.200 -0.204 0.000 1.184 25 S HN 1.017 nan 8.310 nan 0.000 0.435 26 T N 2.604 116.732 114.554 -0.711 0.000 13.097 26 T HA -0.269 4.081 4.350 -0.000 0.000 0.418 26 T C 0.185 174.695 174.700 -0.316 0.000 1.446 26 T CA 2.124 64.047 62.100 -0.294 0.000 2.371 26 T CB -1.887 66.956 68.868 -0.041 0.000 2.810 26 T HN 0.768 nan 8.240 nan 0.000 0.655 27 Y N -0.697 119.444 120.300 -0.264 0.000 2.730 27 Y HA 0.643 5.193 4.550 -0.000 0.000 0.325 27 Y C -0.260 175.470 175.900 -0.283 0.000 1.132 27 Y CA -1.293 56.672 58.100 -0.224 0.000 1.206 27 Y CB 0.999 39.277 38.460 -0.302 0.000 1.390 27 Y HN 0.205 nan 8.280 nan 0.000 0.555 28 Y N 0.239 120.634 120.300 0.158 0.000 2.330 28 Y HA 0.414 4.964 4.550 -0.000 0.000 0.336 28 Y C -1.161 174.694 175.900 -0.076 0.000 1.036 28 Y CA -0.806 57.425 58.100 0.220 0.000 1.125 28 Y CB 0.700 39.361 38.460 0.334 0.000 1.194 28 Y HN 0.300 nan 8.280 nan 0.000 0.469 29 Y N 1.473 122.034 120.300 0.435 0.000 2.524 29 Y HA 0.382 4.932 4.550 -0.000 0.000 0.344 29 Y C -0.180 175.789 175.900 0.115 0.000 1.012 29 Y CA -1.470 56.803 58.100 0.289 0.000 1.068 29 Y CB 1.246 39.809 38.460 0.171 0.000 1.249 29 Y HN 0.363 nan 8.280 nan 0.000 0.468 30 L N 3.144 124.460 121.223 0.156 0.000 2.388 30 L HA 0.094 4.433 4.340 -0.000 0.000 0.252 30 L C -0.244 176.532 176.870 -0.156 0.000 1.357 30 L CA 0.654 55.239 54.840 -0.425 0.000 1.214 30 L CB -0.673 41.078 42.059 -0.512 0.000 1.392 30 L HN 0.634 nan 8.230 nan 0.000 0.432 31 Q N 1.829 121.625 119.800 -0.007 0.000 2.309 31 Q HA 0.176 4.516 4.340 -0.000 0.000 0.254 31 Q C -1.536 174.445 176.000 -0.031 0.000 0.938 31 Q CA -0.622 55.141 55.803 -0.068 0.000 0.789 31 Q CB 2.358 31.118 28.738 0.036 0.000 1.313 31 Q HN 0.305 nan 8.270 nan 0.000 0.438 32 D N 2.671 122.965 120.400 -0.176 0.000 2.303 32 D HA 0.240 4.880 4.640 -0.000 0.000 0.236 32 D C -0.303 175.862 176.300 -0.225 0.000 1.068 32 D CA -0.295 53.609 54.000 -0.160 0.000 0.830 32 D CB 1.193 41.839 40.800 -0.258 0.000 1.109 32 D HN 0.639 nan 8.370 nan 0.000 0.496 33 N N 1.059 119.693 118.700 -0.111 0.000 2.236 33 N HA -0.023 4.717 4.740 -0.000 0.000 0.196 33 N C 1.507 176.968 175.510 -0.082 0.000 1.114 33 N CA 0.357 53.357 53.050 -0.083 0.000 0.859 33 N CB 0.566 39.045 38.487 -0.012 0.000 0.982 33 N HN 0.513 nan 8.380 nan 0.000 0.493 34 T N -0.604 113.890 114.554 -0.101 0.000 2.962 34 T HA -0.055 4.294 4.350 -0.000 0.000 0.270 34 T C 0.808 175.415 174.700 -0.155 0.000 1.088 34 T CA 0.519 62.565 62.100 -0.090 0.000 1.127 34 T CB -0.108 68.716 68.868 -0.072 0.000 0.883 34 T HN 0.095 nan 8.240 nan 0.000 0.493 35 R N 1.793 122.122 120.500 -0.284 0.000 2.825 35 R HA 0.504 4.844 4.340 -0.000 0.000 0.261 35 R C 1.554 177.579 176.300 -0.459 0.000 1.341 35 R CA -0.060 55.703 56.100 -0.562 0.000 1.353 35 R CB 0.121 29.792 30.300 -1.048 0.000 1.191 35 R HN 0.450 nan 8.270 nan 0.000 0.590 36 G N 2.646 111.334 108.800 -0.186 0.000 2.660 36 G HA2 -0.405 3.554 3.960 -0.000 0.000 0.321 36 G HA3 -0.405 3.554 3.960 -0.000 0.000 0.321 36 G C 0.347 175.243 174.900 -0.007 0.000 1.246 36 G CA 0.651 45.752 45.100 0.002 0.000 1.000 36 G HN 0.544 nan 8.290 nan 0.000 0.550 37 D N 3.087 123.506 120.400 0.033 0.000 2.336 37 D HA 0.447 5.087 4.640 -0.000 0.000 0.229 37 D C 1.277 177.667 176.300 0.150 0.000 1.061 37 D CA 2.079 56.131 54.000 0.086 0.000 0.875 37 D CB -0.325 40.535 40.800 0.100 0.000 0.904 37 D HN 1.684 nan 8.370 nan 0.000 0.525 38 G N 0.160 108.962 108.800 0.003 0.000 2.663 38 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.686 38 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.686 38 G C -0.758 174.014 174.900 -0.213 0.000 1.246 38 G CA -0.855 44.162 45.100 -0.138 0.000 0.795 38 G HN 0.148 nan 8.290 nan 0.000 0.627 39 I N 0.319 120.440 120.570 -0.748 0.000 2.533 39 I HA 0.626 4.795 4.170 -0.000 0.000 0.290 39 I C -0.781 174.850 176.117 -0.810 0.000 1.056 39 I CA -0.706 60.279 61.300 -0.526 0.000 1.057 39 I CB 1.893 39.638 38.000 -0.424 0.000 1.240 39 I HN 0.371 nan 8.210 nan 0.000 0.423 40 F N 2.646 122.729 119.950 0.222 0.000 2.547 40 F HA 0.550 5.077 4.527 -0.000 0.000 0.316 40 F C -0.037 175.915 175.800 0.254 0.000 1.121 40 F CA -0.786 57.345 58.000 0.219 0.000 0.911 40 F CB 2.237 41.377 39.000 0.233 0.000 1.179 40 F HN 0.170 nan 8.300 nan 0.000 0.443 41 T N 2.321 116.995 114.554 0.200 0.000 2.809 41 T HA 0.529 4.879 4.350 -0.000 0.000 0.284 41 T C -1.207 173.424 174.700 -0.114 0.000 0.992 41 T CA -0.659 61.534 62.100 0.154 0.000 0.957 41 T CB 0.584 69.512 68.868 0.100 0.000 0.942 41 T HN 0.267 nan 8.240 nan 0.000 0.439 42 Y N 1.088 121.583 120.300 0.326 0.000 2.457 42 Y HA 0.496 5.046 4.550 -0.000 0.000 0.333 42 Y C 0.426 176.583 175.900 0.429 0.000 1.119 42 Y CA -1.243 57.062 58.100 0.342 0.000 1.143 42 Y CB 1.037 39.629 38.460 0.219 0.000 1.230 42 Y HN 0.476 nan 8.280 nan 0.000 0.469 43 D N 0.710 121.398 120.400 0.479 0.000 2.274 43 D HA 0.427 5.067 4.640 -0.000 0.000 0.239 43 D C 0.057 176.522 176.300 0.275 0.000 1.104 43 D CA -0.077 54.143 54.000 0.368 0.000 0.840 43 D CB 1.754 42.524 40.800 -0.049 0.000 1.100 43 D HN 0.682 nan 8.370 nan 0.000 0.477 44 A N 3.945 126.928 122.820 0.271 0.000 2.220 44 A HA 0.097 4.417 4.320 -0.000 0.000 0.211 44 A C 0.729 178.378 177.584 0.109 0.000 1.176 44 A CA -0.040 52.118 52.037 0.202 0.000 0.834 44 A CB -0.186 18.968 19.000 0.257 0.000 0.868 44 A HN 0.713 nan 8.150 nan 0.000 0.488 45 K N -1.130 119.289 120.400 0.032 0.000 3.148 45 K HA -0.274 4.046 4.320 -0.000 0.000 0.267 45 K C -0.676 175.907 176.600 -0.029 0.000 0.996 45 K CA 0.743 56.957 56.287 -0.121 0.000 0.737 45 K CB -2.265 30.240 32.500 0.008 0.000 1.308 45 K HN 0.617 nan 8.250 nan 0.000 0.470 46 Y N -2.913 117.497 120.300 0.184 0.000 4.469 46 Y HA -0.377 4.173 4.550 -0.000 0.000 0.220 46 Y C 1.003 176.900 175.900 -0.005 0.000 1.078 46 Y CA 1.403 59.562 58.100 0.098 0.000 1.881 46 Y CB -1.777 36.735 38.460 0.086 0.000 1.608 46 Y HN 0.387 nan 8.280 nan 0.000 0.634 47 R N -0.393 120.176 120.500 0.116 0.000 2.524 47 R HA 0.543 4.883 4.340 -0.000 0.000 0.236 47 R C 1.356 177.587 176.300 -0.114 0.000 1.240 47 R CA 0.462 56.578 56.100 0.027 0.000 1.111 47 R CB 0.421 30.753 30.300 0.053 0.000 1.436 47 R HN 0.237 nan 8.270 nan 0.000 0.573 48 T N -3.415 111.071 114.554 -0.113 0.000 3.043 48 T HA 0.003 4.352 4.350 -0.000 0.000 0.272 48 T C 0.807 175.562 174.700 0.091 0.000 0.990 48 T CA -0.308 61.688 62.100 -0.174 0.000 0.897 48 T CB 0.162 68.898 68.868 -0.219 0.000 1.111 48 T HN 0.631 nan 8.240 nan 0.000 0.529 49 T N 1.661 116.252 114.554 0.062 0.000 2.898 49 T HA 0.603 4.952 4.350 -0.000 0.000 0.301 49 T C -0.398 174.345 174.700 0.072 0.000 1.049 49 T CA -0.415 61.720 62.100 0.058 0.000 1.095 49 T CB 0.432 69.318 68.868 0.029 0.000 0.976 49 T HN 0.188 nan 8.240 nan 0.000 0.539 50 L N 4.233 125.467 121.223 0.019 0.000 2.388 50 L HA 0.524 4.864 4.340 -0.000 0.000 0.264 50 L C -1.540 175.257 176.870 -0.122 0.000 0.998 50 L CA -1.664 53.155 54.840 -0.035 0.000 0.817 50 L CB 2.501 44.518 42.059 -0.071 0.000 1.338 50 L HN 0.572 nan 8.230 nan 0.000 0.414 51 P HA 0.303 nan 4.420 nan 0.000 0.267 51 P C 0.399 177.697 177.300 -0.003 0.000 1.289 51 P CA 0.335 63.278 63.100 -0.261 0.000 0.866 51 P CB 0.709 31.830 31.700 -0.965 0.000 1.309 52 G N 0.599 109.432 108.800 0.055 0.000 2.568 52 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.222 52 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.222 52 G C -0.615 174.464 174.900 0.298 0.000 1.321 52 G CA -0.330 44.870 45.100 0.167 0.000 0.893 52 G HN 0.267 nan 8.290 nan 0.000 0.569 53 S N -0.274 115.593 115.700 0.277 0.000 2.541 53 S HA 0.586 5.056 4.470 -0.000 0.000 0.283 53 S C 0.203 174.954 174.600 0.252 0.000 1.196 53 S CA -0.378 57.976 58.200 0.255 0.000 1.062 53 S CB 1.883 65.135 63.200 0.087 0.000 1.009 53 S HN 1.377 nan 8.310 nan 0.000 0.502 54 L N 4.179 125.502 121.223 0.166 0.000 2.584 54 L HA 0.051 4.391 4.340 -0.000 0.000 0.272 54 L C 0.109 177.091 176.870 0.187 0.000 1.195 54 L CA 0.056 54.833 54.840 -0.105 0.000 0.920 54 L CB -0.042 41.996 42.059 -0.036 0.000 1.173 54 L HN 0.781 nan 8.230 nan 0.000 0.489 55 W N 6.997 128.269 121.300 -0.046 0.000 2.520 55 W HA 0.233 4.893 4.660 -0.000 0.000 0.337 55 W C -0.357 176.186 176.519 0.040 0.000 1.406 55 W CA -0.057 57.312 57.345 0.040 0.000 1.318 55 W CB 0.085 29.541 29.460 -0.006 0.000 1.338 55 W HN 0.726 nan 8.180 nan 0.000 0.570 56 A N 5.285 128.021 122.820 -0.139 0.000 2.304 56 A HA 0.404 4.723 4.320 -0.000 0.000 0.323 56 A C -1.174 176.324 177.584 -0.142 0.000 1.195 56 A CA -0.576 51.173 52.037 -0.480 0.000 0.826 56 A CB 1.176 19.712 19.000 -0.772 0.000 1.184 56 A HN 0.594 nan 8.150 nan 0.000 0.496 57 D N 1.745 122.213 120.400 0.114 0.000 2.649 57 D HA 0.576 5.216 4.640 -0.000 0.000 0.249 57 D C 0.926 177.419 176.300 0.322 0.000 1.112 57 D CA 0.133 54.235 54.000 0.170 0.000 0.850 57 D CB 1.833 42.529 40.800 -0.172 0.000 1.399 57 D HN 0.482 nan 8.370 nan 0.000 0.503 58 A N 3.613 126.624 122.820 0.318 0.000 1.917 58 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 58 A C 1.289 178.982 177.584 0.181 0.000 1.182 58 A CA 2.118 54.299 52.037 0.240 0.000 0.633 58 A CB -0.311 18.767 19.000 0.129 0.000 0.819 58 A HN 0.753 nan 8.150 nan 0.000 0.448 59 D N -4.245 116.184 120.400 0.049 0.000 2.599 59 D HA 0.133 4.773 4.640 -0.000 0.000 0.249 59 D C 0.311 176.429 176.300 -0.303 0.000 1.313 59 D CA 0.036 54.037 54.000 0.001 0.000 0.815 59 D CB -0.695 40.067 40.800 -0.064 0.000 1.077 59 D HN 0.175 nan 8.370 nan 0.000 0.492 60 N N 0.263 118.642 118.700 -0.535 0.000 2.863 60 N HA -0.192 4.548 4.740 -0.000 0.000 0.245 60 N C -1.073 174.274 175.510 -0.273 0.000 1.001 60 N CA 0.980 53.639 53.050 -0.651 0.000 0.901 60 N CB -0.753 37.012 38.487 -1.204 0.000 1.124 60 N HN 0.562 nan 8.380 nan 0.000 0.582 61 Q N -0.364 119.176 119.800 -0.434 0.000 2.331 61 Q HA 0.422 4.762 4.340 -0.000 0.000 0.267 61 Q C -0.856 174.989 176.000 -0.259 0.000 1.006 61 Q CA -0.363 55.401 55.803 -0.065 0.000 0.818 61 Q CB 1.006 29.751 28.738 0.013 0.000 1.276 61 Q HN 0.208 nan 8.270 nan 0.000 0.450 62 F N 2.029 122.124 119.950 0.242 0.000 2.453 62 F HA 0.356 4.883 4.527 -0.000 0.000 0.358 62 F C 0.037 175.787 175.800 -0.083 0.000 1.129 62 F CA -0.375 57.668 58.000 0.072 0.000 1.200 62 F CB 0.372 39.286 39.000 -0.144 0.000 1.431 62 F HN 0.554 nan 8.300 nan 0.000 0.503 63 F N 0.591 120.606 119.950 0.109 0.000 2.767 63 F HA 0.429 4.955 4.527 -0.000 0.000 0.323 63 F C 1.448 177.300 175.800 0.087 0.000 1.091 63 F CA -0.378 57.666 58.000 0.075 0.000 1.192 63 F CB 0.304 39.325 39.000 0.035 0.000 1.056 63 F HN 0.328 nan 8.300 nan 0.000 0.571 64 A N 0.468 123.454 122.820 0.276 0.000 2.483 64 A HA 0.223 4.543 4.320 -0.000 0.000 0.238 64 A C 1.653 179.372 177.584 0.224 0.000 1.070 64 A CA 0.560 52.742 52.037 0.243 0.000 0.770 64 A CB 0.149 19.311 19.000 0.270 0.000 1.008 64 A HN 0.392 nan 8.150 nan 0.000 0.497 65 S N 1.477 117.302 115.700 0.209 0.000 2.383 65 S HA -0.272 4.198 4.470 -0.000 0.000 0.229 65 S C 1.717 176.467 174.600 0.252 0.000 1.030 65 S CA 1.972 60.285 58.200 0.188 0.000 1.002 65 S CB -0.769 62.533 63.200 0.170 0.000 0.829 65 S HN 0.881 nan 8.310 nan 0.000 0.467 66 Y N 2.959 123.391 120.300 0.220 0.000 2.315 66 Y HA -0.118 4.432 4.550 -0.000 0.000 0.288 66 Y C 1.706 177.875 175.900 0.449 0.000 1.154 66 Y CA 1.850 60.147 58.100 0.328 0.000 1.229 66 Y CB -0.449 38.157 38.460 0.244 0.000 0.980 66 Y HN 0.321 nan 8.280 nan 0.000 0.540 67 D N -0.010 120.614 120.400 0.373 0.000 2.084 67 D HA -0.186 4.453 4.640 -0.000 0.000 0.196 67 D C 2.405 178.596 176.300 -0.181 0.000 0.985 67 D CA 1.315 55.405 54.000 0.151 0.000 0.826 67 D CB -1.044 39.926 40.800 0.284 0.000 0.978 67 D HN 0.391 nan 8.370 nan 0.000 0.456 68 A N 2.185 124.937 122.820 -0.112 0.000 1.853 68 A HA -0.277 4.043 4.320 -0.000 0.000 0.255 68 A C -0.252 177.156 177.584 -0.294 0.000 2.273 68 A CA 3.345 55.268 52.037 -0.189 0.000 0.797 68 A CB -2.182 16.757 19.000 -0.101 0.000 0.844 68 A HN 0.270 nan 8.150 nan 0.000 0.520 69 P HA -0.072 nan 4.420 nan 0.000 0.216 69 P C 1.700 178.720 177.300 -0.467 0.000 1.153 69 P CA 2.113 64.982 63.100 -0.386 0.000 0.848 69 P CB -0.337 31.101 31.700 -0.438 0.000 0.787 70 A N -0.149 122.311 122.820 -0.600 0.000 1.883 70 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 70 A C 2.310 179.563 177.584 -0.552 0.000 1.186 70 A CA 2.508 54.121 52.037 -0.706 0.000 0.624 70 A CB -1.870 16.244 19.000 -1.477 0.000 0.822 70 A HN 0.059 nan 8.150 nan 0.000 0.444 71 V N 0.608 120.167 119.914 -0.591 0.000 2.214 71 V HA -0.334 3.785 4.120 -0.000 0.000 0.247 71 V C 2.212 178.061 176.094 -0.409 0.000 1.051 71 V CA 2.418 64.414 62.300 -0.508 0.000 1.003 71 V CB -1.331 30.196 31.823 -0.493 0.000 0.635 71 V HN 0.473 nan 8.190 nan 0.000 0.447 72 D N 0.536 120.658 120.400 -0.464 0.000 2.133 72 D HA -0.198 4.442 4.640 -0.000 0.000 0.192 72 D C 2.208 178.251 176.300 -0.429 0.000 1.001 72 D CA 2.043 55.705 54.000 -0.565 0.000 0.844 72 D CB -0.611 39.955 40.800 -0.390 0.000 0.944 72 D HN 0.473 nan 8.370 nan 0.000 0.447 73 A N -0.001 122.610 122.820 -0.349 0.000 1.865 73 A HA -0.266 4.054 4.320 -0.000 0.000 0.217 73 A C 2.112 179.674 177.584 -0.037 0.000 1.191 73 A CA 2.215 54.119 52.037 -0.222 0.000 0.623 73 A CB -1.022 17.856 19.000 -0.203 0.000 0.826 73 A HN 0.344 nan 8.150 nan 0.000 0.444 74 H N -2.357 116.596 119.070 -0.195 0.000 2.293 74 H HA -0.189 4.366 4.556 -0.000 0.000 0.300 74 H C 1.897 177.144 175.328 -0.135 0.000 1.082 74 H CA 2.350 58.303 56.048 -0.160 0.000 1.308 74 H CB -0.476 29.130 29.762 -0.260 0.000 1.375 74 H HN 0.564 nan 8.280 nan 0.000 0.495 75 Y N -0.377 119.753 120.300 -0.284 0.000 2.145 75 Y HA -0.292 4.258 4.550 -0.000 0.000 0.286 75 Y C 1.862 177.645 175.900 -0.195 0.000 1.145 75 Y CA 1.738 59.636 58.100 -0.336 0.000 1.148 75 Y CB -0.545 37.614 38.460 -0.501 0.000 0.981 75 Y HN 0.239 nan 8.280 nan 0.000 0.507 76 Y N -0.245 120.066 120.300 0.018 0.000 2.181 76 Y HA -0.164 4.386 4.550 -0.000 0.000 0.288 76 Y C 2.679 178.530 175.900 -0.081 0.000 1.146 76 Y CA 0.618 58.696 58.100 -0.036 0.000 1.164 76 Y CB -1.504 36.968 38.460 0.019 0.000 0.982 76 Y HN 0.245 nan 8.280 nan 0.000 0.515 77 A N 0.101 122.970 122.820 0.081 0.000 1.917 77 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 77 A C 2.667 180.242 177.584 -0.015 0.000 1.182 77 A CA 2.094 54.157 52.037 0.043 0.000 0.633 77 A CB -1.402 17.598 19.000 -0.001 0.000 0.819 77 A HN 0.463 nan 8.150 nan 0.000 0.448 78 G N -1.024 107.675 108.800 -0.168 0.000 2.394 78 G HA2 -0.015 3.944 3.960 -0.000 0.000 0.215 78 G HA3 -0.015 3.944 3.960 -0.000 0.000 0.215 78 G C 1.506 176.380 174.900 -0.043 0.000 1.165 78 G CA 0.963 45.967 45.100 -0.160 0.000 0.784 78 G HN 0.294 nan 8.290 nan 0.000 0.535 79 V N 1.293 121.112 119.914 -0.158 0.000 2.324 79 V HA -0.234 3.886 4.120 -0.000 0.000 0.250 79 V C 3.203 179.367 176.094 0.117 0.000 1.060 79 V CA 2.506 64.800 62.300 -0.010 0.000 1.042 79 V CB -0.832 30.992 31.823 0.001 0.000 0.650 79 V HN 0.408 nan 8.190 nan 0.000 0.450 80 T N -1.117 113.497 114.554 0.101 0.000 2.746 80 T HA -0.246 4.104 4.350 -0.000 0.000 0.267 80 T C 1.691 176.508 174.700 0.195 0.000 1.039 80 T CA 2.070 64.236 62.100 0.111 0.000 1.142 80 T CB -0.396 68.550 68.868 0.131 0.000 0.866 80 T HN 0.645 nan 8.240 nan 0.000 0.444 81 Y N 2.346 122.687 120.300 0.069 0.000 2.145 81 Y HA -0.187 4.363 4.550 -0.000 0.000 0.286 81 Y C 1.993 177.911 175.900 0.031 0.000 1.145 81 Y CA 1.528 59.669 58.100 0.068 0.000 1.148 81 Y CB -0.485 37.976 38.460 0.001 0.000 0.981 81 Y HN 0.095 nan 8.280 nan 0.000 0.507 82 D N -0.642 119.847 120.400 0.148 0.000 2.104 82 D HA -0.242 4.398 4.640 -0.000 0.000 0.194 82 D C 1.907 178.070 176.300 -0.228 0.000 0.994 82 D CA 1.775 55.802 54.000 0.046 0.000 0.830 82 D CB -0.883 40.049 40.800 0.219 0.000 0.959 82 D HN 0.522 nan 8.370 nan 0.000 0.452 83 Y N 0.548 120.529 120.300 -0.532 0.000 2.014 83 Y HA -0.362 4.187 4.550 -0.001 0.000 0.270 83 Y C 2.209 177.732 175.900 -0.627 0.000 1.145 83 Y CA 1.749 59.207 58.100 -1.070 0.000 1.106 83 Y CB -0.925 36.952 38.460 -0.971 0.000 0.968 83 Y HN -0.019 nan 8.280 nan 0.000 0.484 84 Y N 1.023 121.107 120.300 -0.360 0.000 2.207 84 Y HA -0.278 4.272 4.550 -0.000 0.000 0.287 84 Y C 2.720 178.312 175.900 -0.514 0.000 1.156 84 Y CA 2.212 60.046 58.100 -0.444 0.000 1.182 84 Y CB -0.618 37.679 38.460 -0.272 0.000 0.979 84 Y HN 0.247 nan 8.280 nan 0.000 0.521 85 K N 0.205 120.381 120.400 -0.373 0.000 1.973 85 K HA -0.197 4.123 4.320 -0.000 0.000 0.210 85 K C 1.805 178.219 176.600 -0.309 0.000 1.045 85 K CA 1.727 57.789 56.287 -0.375 0.000 0.937 85 K CB -0.273 31.923 32.500 -0.506 0.000 0.721 85 K HN 0.205 nan 8.250 nan 0.000 0.438 86 N N 0.726 119.241 118.700 -0.309 0.000 2.018 86 N HA -0.167 4.572 4.740 -0.000 0.000 0.196 86 N C 1.978 177.264 175.510 -0.373 0.000 1.043 86 N CA 1.832 54.731 53.050 -0.251 0.000 0.856 86 N CB -0.584 37.828 38.487 -0.125 0.000 1.042 86 N HN 0.107 nan 8.380 nan 0.000 0.423 87 V N 0.351 119.864 119.914 -0.668 0.000 2.488 87 V HA -0.087 4.033 4.120 -0.000 0.000 0.246 87 V C 1.237 176.741 176.094 -0.983 0.000 1.046 87 V CA 1.319 63.065 62.300 -0.923 0.000 1.053 87 V CB -0.375 30.537 31.823 -1.519 0.000 0.679 87 V HN 0.407 nan 8.190 nan 0.000 0.458 88 H N -0.670 118.046 119.070 -0.591 0.000 2.923 88 H HA 0.286 4.841 4.556 -0.000 0.000 0.268 88 H C 0.366 175.499 175.328 -0.323 0.000 1.148 88 H CA -0.111 55.603 56.048 -0.557 0.000 1.146 88 H CB 0.363 29.469 29.762 -1.094 0.000 1.607 88 H HN 0.386 nan 8.280 nan 0.000 0.566 89 N N 1.245 119.826 118.700 -0.199 0.000 2.754 89 N HA -0.202 4.538 4.740 -0.000 0.000 0.248 89 N C 0.263 175.712 175.510 -0.103 0.000 1.093 89 N CA 0.548 53.520 53.050 -0.130 0.000 0.699 89 N CB -0.894 37.549 38.487 -0.073 0.000 1.016 89 N HN 0.483 nan 8.380 nan 0.000 0.552 90 R N 0.838 121.255 120.500 -0.138 0.000 2.460 90 R HA 0.500 4.840 4.340 -0.000 0.000 0.303 90 R C -0.337 175.825 176.300 -0.231 0.000 0.968 90 R CA -0.567 55.455 56.100 -0.130 0.000 0.889 90 R CB 0.808 31.047 30.300 -0.102 0.000 1.123 90 R HN 0.102 nan 8.270 nan 0.000 0.455 91 L N 4.121 125.224 121.223 -0.200 0.000 2.272 91 L HA 0.283 4.623 4.340 -0.000 0.000 0.284 91 L C 0.237 177.008 176.870 -0.164 0.000 1.045 91 L CA -0.318 54.404 54.840 -0.197 0.000 0.842 91 L CB 0.957 42.973 42.059 -0.073 0.000 1.224 91 L HN 0.955 nan 8.230 nan 0.000 0.430 92 S N 1.477 117.083 115.700 -0.156 0.000 3.769 92 S HA -0.270 4.200 4.470 -0.000 0.000 0.656 92 S C 0.784 175.217 174.600 -0.279 0.000 1.960 92 S CA 1.026 59.202 58.200 -0.040 0.000 2.104 92 S CB -0.312 62.849 63.200 -0.065 0.000 0.328 92 S HN 0.733 nan 8.310 nan 0.000 1.640 93 Y N 0.558 120.669 120.300 -0.314 0.000 2.509 93 Y HA 0.182 4.732 4.550 -0.000 0.000 0.293 93 Y C 1.763 177.381 175.900 -0.470 0.000 1.133 93 Y CA 0.959 58.759 58.100 -0.500 0.000 1.283 93 Y CB -0.380 37.685 38.460 -0.659 0.000 1.001 93 Y HN 0.596 nan 8.280 nan 0.000 0.555 94 D N -0.518 119.314 120.400 -0.946 0.000 2.349 94 D HA 0.140 4.779 4.640 -0.000 0.000 0.214 94 D C 1.848 178.053 176.300 -0.158 0.000 1.063 94 D CA 0.553 54.289 54.000 -0.440 0.000 0.847 94 D CB -0.015 40.492 40.800 -0.488 0.000 0.933 94 D HN 0.489 nan 8.370 nan 0.000 0.513 95 G N 1.100 109.751 108.800 -0.248 0.000 2.212 95 G HA2 -0.311 3.648 3.960 -0.000 0.000 0.266 95 G HA3 -0.311 3.648 3.960 -0.000 0.000 0.266 95 G C 0.552 175.388 174.900 -0.106 0.000 0.978 95 G CA 0.241 45.256 45.100 -0.142 0.000 0.632 95 G HN 0.451 nan 8.290 nan 0.000 0.537 96 N N 0.663 119.286 118.700 -0.128 0.000 2.389 96 N HA 0.183 4.923 4.740 -0.000 0.000 0.260 96 N C 0.684 176.153 175.510 -0.068 0.000 1.191 96 N CA 0.241 53.248 53.050 -0.073 0.000 0.885 96 N CB -0.024 38.442 38.487 -0.035 0.000 1.162 96 N HN 0.569 nan 8.380 nan 0.000 0.512 97 N N 0.286 118.944 118.700 -0.069 0.000 2.708 97 N HA -0.204 4.536 4.740 -0.000 0.000 0.251 97 N C 0.069 175.567 175.510 -0.019 0.000 1.123 97 N CA 0.269 53.328 53.050 0.015 0.000 0.739 97 N CB -0.524 37.996 38.487 0.054 0.000 1.113 97 N HN 0.422 nan 8.380 nan 0.000 0.561 98 A N 0.047 122.771 122.820 -0.160 0.000 2.567 98 A HA 0.478 4.798 4.320 -0.000 0.000 0.236 98 A C 0.896 178.510 177.584 0.049 0.000 1.088 98 A CA 0.772 52.733 52.037 -0.128 0.000 0.776 98 A CB 0.211 18.948 19.000 -0.439 0.000 1.033 98 A HN 0.481 nan 8.150 nan 0.000 0.513 99 A N 0.317 123.243 122.820 0.176 0.000 2.279 99 A HA 0.659 4.979 4.320 -0.000 0.000 0.303 99 A C -0.116 177.719 177.584 0.419 0.000 1.108 99 A CA -0.544 51.677 52.037 0.306 0.000 0.830 99 A CB 0.294 19.540 19.000 0.409 0.000 1.106 99 A HN 0.724 nan 8.150 nan 0.000 0.493 100 I N 1.301 122.120 120.570 0.414 0.000 2.339 100 I HA 0.391 4.560 4.170 -0.000 0.000 0.290 100 I C -0.043 176.348 176.117 0.457 0.000 0.994 100 I CA -0.241 61.293 61.300 0.391 0.000 1.191 100 I CB 1.309 39.461 38.000 0.253 0.000 1.343 100 I HN 0.647 nan 8.210 nan 0.000 0.458 101 R N 4.168 124.915 120.500 0.412 0.000 2.494 101 R HA 0.652 4.992 4.340 -0.000 0.000 0.305 101 R C -0.997 175.498 176.300 0.325 0.000 0.959 101 R CA -0.563 55.806 56.100 0.448 0.000 0.864 101 R CB 2.328 32.804 30.300 0.294 0.000 1.159 101 R HN 0.576 nan 8.270 nan 0.000 0.446 102 S N 0.658 116.615 115.700 0.429 0.000 2.526 102 S HA 0.493 4.963 4.470 -0.000 0.000 0.293 102 S C -0.797 174.069 174.600 0.443 0.000 1.092 102 S CA -0.908 57.496 58.200 0.340 0.000 0.980 102 S CB 2.150 65.604 63.200 0.424 0.000 1.048 102 S HN 0.438 nan 8.310 nan 0.000 0.483 103 S N 1.792 117.639 115.700 0.246 0.000 2.498 103 S HA 0.678 5.148 4.470 -0.000 0.000 0.317 103 S C -0.132 174.622 174.600 0.256 0.000 1.090 103 S CA -0.757 57.598 58.200 0.258 0.000 1.089 103 S CB 1.199 64.451 63.200 0.088 0.000 0.997 103 S HN 0.741 nan 8.310 nan 0.000 0.470 104 V N 0.625 120.709 119.914 0.283 0.000 2.919 104 V HA 0.686 4.806 4.120 -0.000 0.000 0.316 104 V C 0.049 176.218 176.094 0.125 0.000 1.077 104 V CA -0.653 61.732 62.300 0.142 0.000 0.977 104 V CB 1.041 32.804 31.823 -0.100 0.000 1.039 104 V HN 1.006 nan 8.190 nan 0.000 0.441 105 H N -0.548 118.596 119.070 0.123 0.000 2.941 105 H HA -0.194 4.361 4.556 -0.000 0.000 0.279 105 H C -0.537 174.864 175.328 0.121 0.000 1.247 105 H CA 1.104 57.155 56.048 0.006 0.000 1.129 105 H CB -1.683 27.907 29.762 -0.288 0.000 1.313 105 H HN 0.990 nan 8.280 nan 0.000 0.384 106 Y N 1.568 121.957 120.300 0.148 0.000 2.436 106 Y HA 0.342 4.892 4.550 -0.000 0.000 0.336 106 Y C 1.061 177.035 175.900 0.124 0.000 1.049 106 Y CA 1.272 59.431 58.100 0.098 0.000 1.294 106 Y CB 0.591 39.056 38.460 0.008 0.000 1.179 106 Y HN 0.491 nan 8.280 nan 0.000 0.520 107 S N 3.778 119.324 115.700 -0.258 0.000 3.569 107 S HA -0.245 4.225 4.470 -0.000 0.000 0.635 107 S C -1.219 173.504 174.600 0.205 0.000 2.396 107 S CA 0.824 58.913 58.200 -0.184 0.000 2.612 107 S CB -0.704 62.200 63.200 -0.493 0.000 0.331 107 S HN 0.893 nan 8.310 nan 0.000 1.764 108 Q N 0.460 120.360 119.800 0.168 0.000 2.310 108 Q HA 0.564 4.904 4.340 -0.000 0.000 0.270 108 Q C 0.396 176.518 176.000 0.204 0.000 1.025 108 Q CA -0.320 55.597 55.803 0.191 0.000 0.772 108 Q CB 1.496 30.256 28.738 0.035 0.000 1.253 108 Q HN 2.028 nan 8.270 nan 0.000 0.450 109 G N 1.885 110.829 108.800 0.239 0.000 2.314 109 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.292 109 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.292 109 G C -0.945 174.110 174.900 0.259 0.000 1.059 109 G CA 0.069 45.300 45.100 0.217 0.000 0.982 109 G HN 0.595 nan 8.290 nan 0.000 0.505 110 Y N 1.275 121.684 120.300 0.181 0.000 2.454 110 Y HA 0.429 4.979 4.550 -0.000 0.000 0.345 110 Y C 0.529 176.536 175.900 0.179 0.000 0.970 110 Y CA -1.924 56.292 58.100 0.194 0.000 1.204 110 Y CB 0.463 39.084 38.460 0.269 0.000 1.122 110 Y HN 0.221 nan 8.280 nan 0.000 0.514 111 N N 5.754 124.253 118.700 -0.335 0.000 3.243 111 N HA 0.030 4.770 4.740 -0.000 0.000 0.310 111 N C -0.877 174.330 175.510 -0.504 0.000 1.313 111 N CA 0.136 53.048 53.050 -0.229 0.000 1.204 111 N CB -0.413 38.171 38.487 0.161 0.000 1.483 111 N HN 0.632 nan 8.380 nan 0.000 0.553 112 N N -0.147 118.179 118.700 -0.622 0.000 2.961 112 N HA 0.579 5.319 4.740 -0.000 0.000 0.245 112 N C -2.086 173.483 175.510 0.099 0.000 1.404 112 N CA -0.601 52.236 53.050 -0.355 0.000 0.880 112 N CB 1.480 39.721 38.487 -0.410 0.000 1.461 112 N HN 0.106 nan 8.380 nan 0.000 0.510 113 A N 0.741 123.675 122.820 0.189 0.000 2.572 113 A HA 0.864 5.184 4.320 -0.000 0.000 0.295 113 A C -1.708 176.087 177.584 0.350 0.000 1.072 113 A CA -0.477 51.694 52.037 0.223 0.000 0.691 113 A CB 0.615 19.702 19.000 0.145 0.000 1.291 113 A HN 1.021 nan 8.150 nan 0.000 0.404 114 F N -1.805 118.080 119.950 -0.110 0.000 2.842 114 F HA 0.621 5.148 4.527 -0.000 0.000 0.319 114 F C -1.387 174.383 175.800 -0.050 0.000 1.159 114 F CA -1.544 56.440 58.000 -0.026 0.000 0.902 114 F CB 0.787 39.786 39.000 -0.002 0.000 1.311 114 F HN 0.837 nan 8.300 nan 0.000 0.453 115 W N 4.412 125.685 121.300 -0.044 0.000 2.338 115 W HA 0.344 5.004 4.660 -0.000 0.000 0.307 115 W C -0.554 175.986 176.519 0.034 0.000 1.167 115 W CA -0.551 56.716 57.345 -0.130 0.000 1.208 115 W CB 1.619 31.039 29.460 -0.067 0.000 1.228 115 W HN 0.791 nan 8.180 nan 0.000 0.499 116 N N 4.028 122.239 118.700 -0.815 0.000 2.279 116 N HA 0.192 4.932 4.740 -0.000 0.000 0.226 116 N C 1.005 176.096 175.510 -0.698 0.000 1.126 116 N CA 0.308 53.090 53.050 -0.447 0.000 0.846 116 N CB 0.482 38.834 38.487 -0.226 0.000 1.050 116 N HN 0.785 nan 8.380 nan 0.000 0.502 117 G N -0.388 107.567 108.800 -1.408 0.000 2.317 117 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.227 117 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.227 117 G C 0.990 175.474 174.900 -0.693 0.000 1.042 117 G CA 0.505 45.195 45.100 -0.684 0.000 0.623 117 G HN 0.508 nan 8.290 nan 0.000 0.509 118 S N 0.224 115.317 115.700 -1.011 0.000 2.575 118 S HA 0.494 4.964 4.470 -0.000 0.000 0.230 118 S C 0.468 174.531 174.600 -0.894 0.000 1.062 118 S CA 0.995 58.819 58.200 -0.627 0.000 0.913 118 S CB 0.706 63.721 63.200 -0.309 0.000 0.837 118 S HN 1.196 nan 8.310 nan 0.000 0.487 119 E N -0.240 119.146 120.200 -1.357 0.000 2.425 119 E HA 0.531 4.881 4.350 -0.000 0.000 0.272 119 E C -1.575 174.721 176.600 -0.505 0.000 1.061 119 E CA -1.087 54.897 56.400 -0.694 0.000 0.877 119 E CB 0.490 29.990 29.700 -0.334 0.000 1.590 119 E HN -0.157 nan 8.360 nan 0.000 0.462 120 M N 1.754 121.284 119.600 -0.116 0.000 2.180 120 M HA 0.416 4.896 4.480 -0.000 0.000 0.350 120 M C -1.174 174.740 176.300 -0.643 0.000 1.125 120 M CA -1.103 54.022 55.300 -0.291 0.000 1.031 120 M CB 1.219 33.768 32.600 -0.086 0.000 1.623 120 M HN 0.508 nan 8.290 nan 0.000 0.451 121 V N 5.555 124.802 119.914 -1.112 0.000 2.448 121 V HA 0.432 4.552 4.120 -0.000 0.000 0.295 121 V C -1.258 174.183 176.094 -1.089 0.000 1.025 121 V CA -0.728 60.891 62.300 -1.135 0.000 0.859 121 V CB 1.642 32.421 31.823 -1.740 0.000 0.988 121 V HN 0.633 nan 8.190 nan 0.000 0.431 122 Y N 2.528 122.689 120.300 -0.233 0.000 2.328 122 Y HA 0.676 5.226 4.550 -0.000 0.000 0.336 122 Y C 0.940 176.944 175.900 0.173 0.000 0.960 122 Y CA -0.386 57.691 58.100 -0.038 0.000 1.134 122 Y CB 1.777 40.207 38.460 -0.049 0.000 1.166 122 Y HN 0.763 nan 8.280 nan 0.000 0.464 123 G N 1.228 110.356 108.800 0.546 0.000 2.653 123 G HA2 0.073 4.033 3.960 -0.000 0.000 0.265 123 G HA3 0.073 4.033 3.960 -0.000 0.000 0.265 123 G C 0.139 175.234 174.900 0.326 0.000 1.237 123 G CA -0.329 45.172 45.100 0.670 0.000 0.946 123 G HN 0.655 nan 8.290 nan 0.000 0.522 124 D N -0.698 119.883 120.400 0.302 0.000 2.407 124 D HA 0.283 4.922 4.640 -0.000 0.000 0.208 124 D C 1.434 177.842 176.300 0.181 0.000 1.083 124 D CA 1.131 55.249 54.000 0.196 0.000 0.844 124 D CB 0.697 41.657 40.800 0.266 0.000 0.967 124 D HN 0.912 nan 8.370 nan 0.000 0.506 125 G N 2.005 110.920 108.800 0.191 0.000 2.756 125 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.678 125 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.678 125 G C 0.098 175.127 174.900 0.215 0.000 1.349 125 G CA 0.076 45.314 45.100 0.230 0.000 0.847 125 G HN 0.187 nan 8.290 nan 0.000 0.548 126 D N -1.715 118.806 120.400 0.201 0.000 2.392 126 D HA 0.430 5.070 4.640 -0.000 0.000 0.206 126 D C 1.795 178.165 176.300 0.116 0.000 1.046 126 D CA 1.254 55.341 54.000 0.145 0.000 0.865 126 D CB 0.262 41.133 40.800 0.117 0.000 0.969 126 D HN 2.186 nan 8.370 nan 0.000 0.509 127 G N -0.486 108.387 108.800 0.122 0.000 2.179 127 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.220 127 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.220 127 G C 1.013 175.934 174.900 0.035 0.000 0.990 127 G CA 0.297 45.448 45.100 0.085 0.000 0.646 127 G HN 0.237 nan 8.290 nan 0.000 0.517 128 Q N -0.996 118.815 119.800 0.017 0.000 2.620 128 Q HA 0.172 4.512 4.340 -0.000 0.000 0.232 128 Q C 2.385 178.305 176.000 -0.133 0.000 0.836 128 Q CA 1.450 57.227 55.803 -0.044 0.000 0.938 128 Q CB -0.197 28.524 28.738 -0.027 0.000 1.242 128 Q HN 0.350 nan 8.270 nan 0.000 0.624 129 T N 0.442 114.928 114.554 -0.113 0.000 2.937 129 T HA 0.129 4.479 4.350 -0.000 0.000 0.260 129 T C -0.085 174.322 174.700 -0.488 0.000 1.051 129 T CA 0.968 62.896 62.100 -0.286 0.000 1.141 129 T CB 0.140 68.945 68.868 -0.105 0.000 0.879 129 T HN -0.082 nan 8.240 nan 0.000 0.459 130 F N -0.567 119.405 119.950 0.037 0.000 2.715 130 F HA 0.611 5.138 4.527 -0.000 0.000 0.318 130 F C -0.975 174.857 175.800 0.053 0.000 1.141 130 F CA -2.181 55.861 58.000 0.071 0.000 0.950 130 F CB 1.459 40.514 39.000 0.092 0.000 1.374 130 F HN -0.090 nan 8.300 nan 0.000 0.477 131 I N -0.950 119.875 120.570 0.425 0.000 2.934 131 I HA 0.683 4.853 4.170 -0.000 0.000 0.306 131 I C -2.856 173.351 176.117 0.149 0.000 1.110 131 I CA -2.941 58.492 61.300 0.222 0.000 1.019 131 I CB 2.101 40.191 38.000 0.148 0.000 1.227 131 I HN 0.203 nan 8.210 nan 0.000 0.434 132 P HA -0.074 nan 4.420 nan 0.000 0.257 132 P C 0.410 177.689 177.300 -0.035 0.000 1.144 132 P CA 0.335 63.440 63.100 0.009 0.000 0.761 132 P CB 0.205 31.871 31.700 -0.056 0.000 0.734 133 L N 3.260 124.453 121.223 -0.050 0.000 2.275 133 L HA -0.172 4.168 4.340 -0.000 0.000 0.215 133 L C 2.326 179.143 176.870 -0.089 0.000 1.119 133 L CA 2.090 56.886 54.840 -0.073 0.000 0.790 133 L CB -1.072 40.918 42.059 -0.114 0.000 0.919 133 L HN 0.394 nan 8.230 nan 0.000 0.443 134 S N -0.993 114.518 115.700 -0.315 0.000 2.507 134 S HA -0.061 4.409 4.470 -0.000 0.000 0.235 134 S C 2.123 176.651 174.600 -0.120 0.000 0.988 134 S CA 0.610 58.488 58.200 -0.537 0.000 0.944 134 S CB -0.861 61.653 63.200 -1.145 0.000 0.762 134 S HN 0.413 nan 8.310 nan 0.000 0.526 135 G N 1.526 110.288 108.800 -0.063 0.000 2.448 135 G HA2 0.201 4.161 3.960 -0.000 0.000 0.219 135 G HA3 0.201 4.161 3.960 -0.000 0.000 0.219 135 G C 0.661 175.632 174.900 0.119 0.000 1.127 135 G CA 0.351 45.481 45.100 0.049 0.000 0.766 135 G HN 0.729 nan 8.290 nan 0.000 0.552 136 G N -0.043 108.778 108.800 0.034 0.000 2.393 136 G HA2 0.418 4.378 3.960 -0.000 0.000 0.311 136 G HA3 0.418 4.378 3.960 -0.000 0.000 0.311 136 G C 0.803 175.598 174.900 -0.174 0.000 1.067 136 G CA -0.637 44.435 45.100 -0.047 0.000 1.000 136 G HN 0.193 nan 8.290 nan 0.000 0.422 137 I N 2.101 122.372 120.570 -0.499 0.000 2.194 137 I HA -0.235 3.935 4.170 -0.000 0.000 0.246 137 I C 2.426 178.344 176.117 -0.332 0.000 1.093 137 I CA 2.063 62.891 61.300 -0.786 0.000 1.355 137 I CB 0.194 37.494 38.000 -1.165 0.000 1.046 137 I HN 0.606 nan 8.210 nan 0.000 0.413 138 D N 0.209 120.466 120.400 -0.239 0.000 2.182 138 D HA -0.173 4.467 4.640 -0.000 0.000 0.201 138 D C 2.061 178.339 176.300 -0.037 0.000 0.986 138 D CA 1.406 55.324 54.000 -0.137 0.000 0.847 138 D CB -0.984 39.733 40.800 -0.139 0.000 0.942 138 D HN 0.336 nan 8.370 nan 0.000 0.467 139 V N 0.719 120.609 119.914 -0.040 0.000 2.283 139 V HA -0.209 3.911 4.120 -0.000 0.000 0.243 139 V C 2.912 179.079 176.094 0.122 0.000 1.039 139 V CA 1.218 63.528 62.300 0.016 0.000 1.016 139 V CB -0.514 31.316 31.823 0.011 0.000 0.650 139 V HN 0.106 nan 8.190 nan 0.000 0.449 140 V N 0.571 120.562 119.914 0.128 0.000 2.250 140 V HA -0.358 3.762 4.120 -0.000 0.000 0.250 140 V C 2.724 178.903 176.094 0.141 0.000 1.060 140 V CA 2.500 64.927 62.300 0.212 0.000 1.030 140 V CB -1.223 30.719 31.823 0.198 0.000 0.643 140 V HN 0.581 nan 8.190 nan 0.000 0.445 141 A N -0.848 122.014 122.820 0.069 0.000 1.898 141 A HA -0.274 4.045 4.320 -0.000 0.000 0.216 141 A C 2.093 179.724 177.584 0.077 0.000 1.181 141 A CA 2.129 54.193 52.037 0.046 0.000 0.620 141 A CB -0.889 18.083 19.000 -0.046 0.000 0.819 141 A HN 0.827 nan 8.150 nan 0.000 0.442 142 H N -0.392 118.663 119.070 -0.025 0.000 2.319 142 H HA -0.128 4.428 4.556 -0.000 0.000 0.299 142 H C 1.967 177.241 175.328 -0.091 0.000 1.092 142 H CA 1.840 57.855 56.048 -0.055 0.000 1.302 142 H CB 0.066 29.817 29.762 -0.020 0.000 1.373 142 H HN 0.394 nan 8.280 nan 0.000 0.497 143 E N 0.699 121.092 120.200 0.322 0.000 2.051 143 E HA -0.147 4.203 4.350 -0.000 0.000 0.192 143 E C 2.592 179.198 176.600 0.011 0.000 0.991 143 E CA 1.000 57.578 56.400 0.298 0.000 0.799 143 E CB -0.340 29.546 29.700 0.310 0.000 0.748 143 E HN 0.541 nan 8.360 nan 0.000 0.449 144 L N 0.962 122.140 121.223 -0.075 0.000 2.079 144 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 144 L C 2.564 179.225 176.870 -0.348 0.000 1.081 144 L CA 1.434 56.085 54.840 -0.316 0.000 0.752 144 L CB -0.728 41.215 42.059 -0.194 0.000 0.896 144 L HN 0.116 nan 8.230 nan 0.000 0.433 145 T N -1.991 112.463 114.554 -0.166 0.000 2.699 145 T HA -0.245 4.105 4.350 -0.000 0.000 0.268 145 T C 1.794 176.383 174.700 -0.185 0.000 1.036 145 T CA 1.401 63.418 62.100 -0.137 0.000 1.147 145 T CB -0.386 68.470 68.868 -0.020 0.000 0.862 145 T HN 0.360 nan 8.240 nan 0.000 0.446 146 H N 0.748 119.702 119.070 -0.192 0.000 2.422 146 H HA 0.045 4.601 4.556 -0.000 0.000 0.298 146 H C 2.512 177.723 175.328 -0.196 0.000 1.098 146 H CA 1.359 57.322 56.048 -0.142 0.000 1.315 146 H CB -0.573 29.144 29.762 -0.075 0.000 1.382 146 H HN 0.437 nan 8.280 nan 0.000 0.523 147 A N 0.406 122.975 122.820 -0.418 0.000 1.854 147 A HA -0.084 4.235 4.320 -0.000 0.000 0.214 147 A C 2.865 180.327 177.584 -0.203 0.000 1.192 147 A CA 1.344 53.052 52.037 -0.548 0.000 0.611 147 A CB -0.925 17.169 19.000 -1.510 0.000 0.832 147 A HN 0.200 nan 8.150 nan 0.000 0.442 148 V N 0.261 119.995 119.914 -0.300 0.000 2.278 148 V HA -0.320 3.800 4.120 -0.000 0.000 0.251 148 V C 2.794 178.885 176.094 -0.005 0.000 1.062 148 V CA 2.707 64.898 62.300 -0.182 0.000 1.038 148 V CB -1.291 30.334 31.823 -0.330 0.000 0.646 148 V HN 0.659 nan 8.190 nan 0.000 0.447 149 T N -0.881 113.675 114.554 0.004 0.000 2.684 149 T HA -0.234 4.116 4.350 -0.000 0.000 0.267 149 T C 1.686 176.466 174.700 0.133 0.000 1.036 149 T CA 1.691 63.837 62.100 0.076 0.000 1.148 149 T CB -0.466 68.474 68.868 0.121 0.000 0.863 149 T HN 0.464 nan 8.240 nan 0.000 0.436 150 D N 0.347 120.861 120.400 0.191 0.000 2.133 150 D HA -0.093 4.547 4.640 -0.000 0.000 0.195 150 D C 1.455 177.914 176.300 0.265 0.000 0.997 150 D CA 1.243 55.400 54.000 0.262 0.000 0.840 150 D CB -0.337 40.702 40.800 0.397 0.000 0.947 150 D HN 0.567 nan 8.370 nan 0.000 0.452 151 Y N -0.104 120.221 120.300 0.042 0.000 2.578 151 Y HA -0.026 4.524 4.550 -0.000 0.000 0.297 151 Y C 1.824 177.711 175.900 -0.021 0.000 1.176 151 Y CA 0.537 58.651 58.100 0.023 0.000 1.315 151 Y CB 0.317 38.789 38.460 0.020 0.000 1.031 151 Y HN 0.077 nan 8.280 nan 0.000 0.524 152 T N -4.675 109.931 114.554 0.086 0.000 3.216 152 T HA 0.276 4.626 4.350 -0.000 0.000 0.167 152 T C 1.914 176.609 174.700 -0.008 0.000 0.905 152 T CA 0.311 62.412 62.100 0.002 0.000 1.042 152 T CB -0.639 68.201 68.868 -0.047 0.000 1.787 152 T HN -0.073 nan 8.240 nan 0.000 0.355 153 A N 1.183 124.007 122.820 0.006 0.000 2.066 153 A HA 0.472 4.792 4.320 -0.000 0.000 0.218 153 A C 2.013 179.620 177.584 0.039 0.000 1.157 153 A CA 1.188 53.237 52.037 0.020 0.000 0.670 153 A CB -1.620 17.404 19.000 0.040 0.000 0.804 153 A HN 1.924 nan 8.150 nan 0.000 0.453 154 G N -0.544 108.288 108.800 0.054 0.000 2.338 154 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.296 154 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.296 154 G C 0.047 174.994 174.900 0.078 0.000 1.040 154 G CA 0.437 45.574 45.100 0.061 0.000 1.004 154 G HN 0.481 nan 8.290 nan 0.000 0.509 155 L N -1.180 120.107 121.223 0.106 0.000 2.473 155 L HA 0.400 4.740 4.340 -0.000 0.000 0.268 155 L C 1.272 178.226 176.870 0.139 0.000 1.215 155 L CA -0.247 54.672 54.840 0.131 0.000 0.823 155 L CB 0.570 42.733 42.059 0.174 0.000 1.099 155 L HN 0.235 nan 8.230 nan 0.000 0.483 156 I N 0.877 121.536 120.570 0.148 0.000 2.359 156 I HA 0.096 4.266 4.170 -0.000 0.000 0.294 156 I C -0.673 175.580 176.117 0.226 0.000 0.987 156 I CA -0.367 61.025 61.300 0.154 0.000 1.225 156 I CB 1.157 39.225 38.000 0.112 0.000 1.366 156 I HN 0.351 nan 8.210 nan 0.000 0.466 157 Y N 6.131 126.458 120.300 0.044 0.000 2.603 157 Y HA 0.294 4.844 4.550 -0.000 0.000 0.341 157 Y C -0.075 175.846 175.900 0.036 0.000 1.272 157 Y CA 0.112 58.231 58.100 0.031 0.000 1.891 157 Y CB -0.481 37.978 38.460 -0.002 0.000 1.910 157 Y HN 0.485 nan 8.280 nan 0.000 0.432 158 Q N 2.803 122.643 119.800 0.067 0.000 2.518 158 Q HA 0.240 4.580 4.340 -0.000 0.000 0.254 158 Q C -0.298 175.712 176.000 0.016 0.000 0.962 158 Q CA -0.622 55.192 55.803 0.020 0.000 0.982 158 Q CB 0.758 29.527 28.738 0.051 0.000 1.516 158 Q HN 0.590 nan 8.270 nan 0.000 0.426 159 N N 1.974 120.668 118.700 -0.009 0.000 1.189 159 N HA -0.338 4.402 4.740 -0.000 0.000 0.105 159 N C 0.428 175.933 175.510 -0.009 0.000 0.794 159 N CA 1.520 54.559 53.050 -0.017 0.000 0.837 159 N CB -0.693 37.773 38.487 -0.036 0.000 0.971 159 N HN 0.850 nan 8.380 nan 0.000 0.657 160 E N 0.423 120.573 120.200 -0.084 0.000 2.086 160 E HA -0.204 4.146 4.350 -0.000 0.000 0.200 160 E C 1.940 178.673 176.600 0.222 0.000 1.012 160 E CA 1.869 58.207 56.400 -0.102 0.000 0.812 160 E CB -0.270 29.212 29.700 -0.363 0.000 0.743 160 E HN 0.474 nan 8.360 nan 0.000 0.453 161 S N -0.187 115.604 115.700 0.153 0.000 2.368 161 S HA -0.196 4.273 4.470 -0.000 0.000 0.226 161 S C 2.037 176.770 174.600 0.221 0.000 1.044 161 S CA 1.542 59.855 58.200 0.188 0.000 1.062 161 S CB -0.624 62.655 63.200 0.133 0.000 0.931 161 S HN 0.500 nan 8.310 nan 0.000 0.440 162 G N 0.407 109.304 108.800 0.162 0.000 2.408 162 G HA2 -0.009 3.950 3.960 -0.000 0.000 0.217 162 G HA3 -0.009 3.950 3.960 -0.000 0.000 0.217 162 G C 1.588 176.558 174.900 0.117 0.000 1.150 162 G CA 0.968 46.146 45.100 0.129 0.000 0.776 162 G HN 0.635 nan 8.290 nan 0.000 0.542 163 A N 0.720 123.643 122.820 0.172 0.000 1.902 163 A HA 0.044 4.364 4.320 -0.000 0.000 0.217 163 A C 2.384 180.150 177.584 0.304 0.000 1.181 163 A CA 1.257 53.456 52.037 0.270 0.000 0.623 163 A CB -0.319 18.980 19.000 0.497 0.000 0.818 163 A HN 0.386 nan 8.150 nan 0.000 0.443 164 I N -0.207 120.580 120.570 0.362 0.000 2.286 164 I HA -0.213 3.956 4.170 -0.000 0.000 0.245 164 I C 2.499 178.760 176.117 0.241 0.000 1.104 164 I CA 1.179 62.632 61.300 0.255 0.000 1.397 164 I CB -0.426 37.746 38.000 0.287 0.000 1.072 164 I HN 0.417 nan 8.210 nan 0.000 0.417 165 N N 1.212 120.080 118.700 0.280 0.000 2.061 165 N HA -0.252 4.488 4.740 -0.000 0.000 0.193 165 N C 1.763 177.451 175.510 0.295 0.000 1.030 165 N CA 1.760 54.998 53.050 0.313 0.000 0.856 165 N CB -0.089 38.642 38.487 0.407 0.000 1.023 165 N HN 0.242 nan 8.380 nan 0.000 0.424 166 E N 0.534 120.938 120.200 0.339 0.000 2.106 166 E HA -0.045 4.305 4.350 -0.000 0.000 0.192 166 E C 1.881 178.558 176.600 0.129 0.000 0.984 166 E CA 0.849 57.419 56.400 0.284 0.000 0.806 166 E CB -0.439 29.396 29.700 0.226 0.000 0.750 166 E HN 0.462 nan 8.360 nan 0.000 0.458 167 A N 1.871 124.771 122.820 0.133 0.000 1.873 167 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 167 A C 2.200 179.799 177.584 0.024 0.000 1.193 167 A CA 1.451 53.532 52.037 0.075 0.000 0.629 167 A CB -0.656 18.381 19.000 0.062 0.000 0.826 167 A HN 0.181 nan 8.150 nan 0.000 0.447 168 I N 0.254 120.877 120.570 0.087 0.000 2.145 168 I HA -0.239 3.931 4.170 -0.000 0.000 0.244 168 I C 2.596 178.740 176.117 0.044 0.000 1.075 168 I CA 2.058 63.434 61.300 0.127 0.000 1.332 168 I CB -1.568 36.575 38.000 0.238 0.000 1.033 168 I HN 0.252 nan 8.210 nan 0.000 0.410 169 S N 0.334 115.928 115.700 -0.177 0.000 2.402 169 S HA -0.152 4.318 4.470 -0.000 0.000 0.229 169 S C 1.560 176.060 174.600 -0.167 0.000 1.021 169 S CA 1.116 59.052 58.200 -0.440 0.000 0.974 169 S CB -0.158 62.089 63.200 -1.588 0.000 0.800 169 S HN 0.436 nan 8.310 nan 0.000 0.484 170 D N 1.462 121.847 120.400 -0.024 0.000 2.123 170 D HA 0.019 4.659 4.640 -0.000 0.000 0.200 170 D C 1.881 178.143 176.300 -0.062 0.000 0.976 170 D CA 0.703 54.754 54.000 0.085 0.000 0.831 170 D CB -0.291 40.579 40.800 0.118 0.000 0.974 170 D HN 0.343 nan 8.370 nan 0.000 0.469 171 I N 0.138 120.616 120.570 -0.154 0.000 2.076 171 I HA -0.283 3.887 4.170 -0.000 0.000 0.237 171 I C 2.177 178.034 176.117 -0.432 0.000 1.059 171 I CA 1.114 62.198 61.300 -0.360 0.000 1.317 171 I CB -0.454 37.190 38.000 -0.594 0.000 1.037 171 I HN -0.097 nan 8.210 nan 0.000 0.398 172 F N 1.307 121.189 119.950 -0.113 0.000 2.293 172 F HA -0.051 4.476 4.527 0.000 0.000 0.300 172 F C 2.527 178.156 175.800 -0.284 0.000 1.086 172 F CA 1.224 59.112 58.000 -0.187 0.000 1.375 172 F CB -1.257 37.699 39.000 -0.074 0.000 1.045 172 F HN 0.031 nan 8.300 nan 0.000 0.516 173 G N -1.064 107.716 108.800 -0.033 0.000 2.418 173 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.217 173 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.217 173 G C 1.812 176.613 174.900 -0.166 0.000 1.158 173 G CA 1.495 46.554 45.100 -0.069 0.000 0.771 173 G HN 0.281 nan 8.290 nan 0.000 0.545 174 T N 1.156 115.594 114.554 -0.193 0.000 2.821 174 T HA 0.011 4.361 4.350 -0.000 0.000 0.267 174 T C 2.424 177.003 174.700 -0.202 0.000 1.046 174 T CA 0.710 62.655 62.100 -0.259 0.000 1.139 174 T CB -0.171 68.478 68.868 -0.365 0.000 0.871 174 T HN 0.147 nan 8.240 nan 0.000 0.454 175 L N 0.643 121.712 121.223 -0.257 0.000 2.083 175 L HA -0.067 4.273 4.340 -0.000 0.000 0.209 175 L C 2.596 179.284 176.870 -0.303 0.000 1.083 175 L CA 0.824 55.541 54.840 -0.204 0.000 0.752 175 L CB -0.682 41.278 42.059 -0.165 0.000 0.899 175 L HN 0.165 nan 8.230 nan 0.000 0.433 176 V N -0.057 119.549 119.914 -0.513 0.000 2.343 176 V HA -0.299 3.820 4.120 -0.000 0.000 0.247 176 V C 2.464 178.467 176.094 -0.153 0.000 1.051 176 V CA 1.911 63.932 62.300 -0.464 0.000 1.036 176 V CB -0.440 31.101 31.823 -0.469 0.000 0.654 176 V HN 0.478 nan 8.190 nan 0.000 0.451 177 E N -0.272 119.806 120.200 -0.203 0.000 2.049 177 E HA -0.257 4.093 4.350 -0.000 0.000 0.198 177 E C 2.088 178.545 176.600 -0.238 0.000 1.007 177 E CA 1.921 58.166 56.400 -0.258 0.000 0.809 177 E CB -0.222 29.262 29.700 -0.361 0.000 0.749 177 E HN 0.590 nan 8.360 nan 0.000 0.450 178 F N -0.532 119.311 119.950 -0.178 0.000 2.171 178 F HA -0.199 4.328 4.527 -0.000 0.000 0.300 178 F C 2.262 178.040 175.800 -0.037 0.000 1.090 178 F CA 1.441 59.374 58.000 -0.112 0.000 1.293 178 F CB -0.540 38.395 39.000 -0.108 0.000 1.013 178 F HN 0.187 nan 8.300 nan 0.000 0.486 179 Y N 0.692 121.026 120.300 0.056 0.000 2.081 179 Y HA -0.322 4.227 4.550 -0.000 0.000 0.280 179 Y C 2.400 178.314 175.900 0.023 0.000 1.163 179 Y CA 1.563 59.698 58.100 0.058 0.000 1.135 179 Y CB -0.736 37.764 38.460 0.068 0.000 0.970 179 Y HN -0.012 nan 8.280 nan 0.000 0.498 180 A N -0.036 122.801 122.820 0.028 0.000 2.019 180 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 180 A C 1.233 178.772 177.584 -0.076 0.000 1.164 180 A CA 1.325 53.345 52.037 -0.028 0.000 0.644 180 A CB -0.671 18.347 19.000 0.030 0.000 0.805 180 A HN 0.719 nan 8.150 nan 0.000 0.449 181 N N -1.937 116.708 118.700 -0.091 0.000 2.780 181 N HA -0.144 4.596 4.740 -0.000 0.000 0.248 181 N C -0.340 175.122 175.510 -0.079 0.000 1.102 181 N CA 1.324 54.323 53.050 -0.084 0.000 0.697 181 N CB -0.985 37.463 38.487 -0.066 0.000 1.028 181 N HN 0.747 nan 8.380 nan 0.000 0.554 182 K N 1.259 121.597 120.400 -0.104 0.000 2.507 182 K HA 0.240 4.560 4.320 -0.000 0.000 0.251 182 K C 0.075 176.587 176.600 -0.147 0.000 0.943 182 K CA 0.045 56.280 56.287 -0.088 0.000 0.794 182 K CB 0.497 32.975 32.500 -0.036 0.000 1.188 182 K HN 0.363 nan 8.250 nan 0.000 0.428 183 N N 1.752 120.371 118.700 -0.135 0.000 2.685 183 N HA -0.182 4.558 4.740 -0.000 0.000 0.251 183 N C -2.151 173.202 175.510 -0.262 0.000 1.020 183 N CA -0.128 52.828 53.050 -0.155 0.000 0.762 183 N CB -1.369 37.056 38.487 -0.103 0.000 0.958 183 N HN 0.348 nan 8.380 nan 0.000 0.539 184 P HA 0.167 nan 4.420 nan 0.000 0.271 184 P C -0.181 176.739 177.300 -0.635 0.000 1.233 184 P CA 0.625 63.250 63.100 -0.790 0.000 0.789 184 P CB 0.501 31.284 31.700 -1.528 0.000 0.951 185 D N -2.305 117.692 120.400 -0.670 0.000 2.890 185 D HA 0.115 4.755 4.640 -0.000 0.000 0.306 185 D C -1.461 174.737 176.300 -0.170 0.000 1.280 185 D CA -0.619 53.269 54.000 -0.187 0.000 0.742 185 D CB -0.562 40.184 40.800 -0.090 0.000 1.266 185 D HN 0.212 nan 8.370 nan 0.000 0.433 186 W N 0.338 121.714 121.300 0.126 0.000 3.151 186 W HA 0.361 5.022 4.660 0.001 0.000 0.424 186 W C -0.143 176.386 176.519 0.017 0.000 1.012 186 W CA -0.366 57.043 57.345 0.107 0.000 2.018 186 W CB 0.341 29.861 29.460 0.101 0.000 1.087 186 W HN 0.119 nan 8.180 nan 0.000 0.740 187 E N 0.813 121.069 120.200 0.093 0.000 2.235 187 E HA 0.430 4.780 4.350 -0.000 0.000 0.265 187 E C -0.182 176.398 176.600 -0.034 0.000 0.940 187 E CA -0.843 55.579 56.400 0.037 0.000 0.819 187 E CB 2.448 32.167 29.700 0.032 0.000 1.206 187 E HN -0.190 nan 8.360 nan 0.000 0.409 188 I N 0.388 120.921 120.570 -0.062 0.000 2.378 188 I HA 0.256 4.426 4.170 -0.000 0.000 0.291 188 I C 1.135 177.184 176.117 -0.114 0.000 0.992 188 I CA -0.280 60.969 61.300 -0.085 0.000 1.154 188 I CB 0.684 38.637 38.000 -0.078 0.000 1.315 188 I HN 0.822 nan 8.210 nan 0.000 0.448 189 G N 5.185 113.942 108.800 -0.072 0.000 2.168 189 G HA2 -0.286 3.673 3.960 -0.000 0.000 0.257 189 G HA3 -0.286 3.673 3.960 -0.000 0.000 0.257 189 G C 1.095 176.034 174.900 0.065 0.000 0.997 189 G CA 0.671 45.771 45.100 -0.000 0.000 0.708 189 G HN 0.814 nan 8.290 nan 0.000 0.520 190 E N 0.799 121.006 120.200 0.012 0.000 2.086 190 E HA -0.234 4.115 4.350 -0.000 0.000 0.200 190 E C 1.325 177.971 176.600 0.076 0.000 1.012 190 E CA 1.885 58.311 56.400 0.043 0.000 0.812 190 E CB -0.592 29.111 29.700 0.006 0.000 0.743 190 E HN 0.497 nan 8.360 nan 0.000 0.453 191 D N 0.818 121.246 120.400 0.047 0.000 2.348 191 D HA -0.050 4.590 4.640 -0.000 0.000 0.216 191 D C 1.912 178.268 176.300 0.093 0.000 0.970 191 D CA 1.436 55.462 54.000 0.044 0.000 0.889 191 D CB 0.410 41.212 40.800 0.002 0.000 0.912 191 D HN 0.406 nan 8.370 nan 0.000 0.524 192 V N -3.333 116.691 119.914 0.182 0.000 3.451 192 V HA 0.229 4.348 4.120 -0.000 0.000 0.288 192 V C 0.128 176.492 176.094 0.450 0.000 1.502 192 V CA -0.665 61.803 62.300 0.281 0.000 1.026 192 V CB -0.509 31.472 31.823 0.263 0.000 0.840 192 V HN -0.123 nan 8.190 nan 0.000 0.437 193 Y N 3.784 124.150 120.300 0.110 0.000 2.304 193 Y HA 0.481 5.030 4.550 -0.001 0.000 0.328 193 Y C 1.237 177.011 175.900 -0.210 0.000 1.123 193 Y CA 0.064 58.050 58.100 -0.189 0.000 1.218 193 Y CB 0.860 39.226 38.460 -0.157 0.000 1.207 193 Y HN 0.612 nan 8.280 nan 0.000 0.495 194 T N 5.574 119.462 114.554 -1.110 0.000 2.773 194 T HA -0.143 4.207 4.350 -0.000 0.000 0.474 194 T C -1.857 172.603 174.700 -0.399 0.000 0.782 194 T CA 0.054 61.654 62.100 -0.832 0.000 2.454 194 T CB -1.143 67.129 68.868 -0.994 0.000 1.629 194 T HN 0.654 nan 8.240 nan 0.000 0.500 195 P HA -0.195 nan 4.420 nan 0.000 0.218 195 P C 1.929 179.168 177.300 -0.103 0.000 1.154 195 P CA 1.918 64.951 63.100 -0.112 0.000 0.872 195 P CB -0.573 31.093 31.700 -0.057 0.000 0.790 196 G N -0.533 108.194 108.800 -0.123 0.000 2.408 196 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.217 196 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.217 196 G C 0.813 175.664 174.900 -0.082 0.000 1.150 196 G CA 0.210 45.258 45.100 -0.087 0.000 0.776 196 G HN 0.262 nan 8.290 nan 0.000 0.542 197 I N 1.017 121.517 120.570 -0.117 0.000 2.396 197 I HA 0.285 4.455 4.170 -0.000 0.000 0.292 197 I C -0.085 175.991 176.117 -0.069 0.000 0.999 197 I CA -0.324 60.922 61.300 -0.091 0.000 1.310 197 I CB 1.886 39.810 38.000 -0.126 0.000 1.404 197 I HN -0.105 nan 8.210 nan 0.000 0.496 198 S N 2.873 118.554 115.700 -0.031 0.000 2.608 198 S HA 0.597 5.066 4.470 -0.000 0.000 0.291 198 S C 0.817 175.428 174.600 0.018 0.000 1.146 198 S CA 0.358 58.553 58.200 -0.008 0.000 1.043 198 S CB 1.588 64.786 63.200 -0.005 0.000 1.037 198 S HN 1.056 nan 8.310 nan 0.000 0.520 199 G N 2.243 111.065 108.800 0.036 0.000 2.179 199 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.260 199 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.260 199 G C -0.135 174.843 174.900 0.129 0.000 0.977 199 G CA 0.427 45.566 45.100 0.066 0.000 0.641 199 G HN 0.787 nan 8.290 nan 0.000 0.533 200 D N 0.279 120.757 120.400 0.130 0.000 2.437 200 D HA 0.791 5.431 4.640 -0.000 0.000 0.259 200 D C 0.498 176.882 176.300 0.140 0.000 1.118 200 D CA 0.252 54.381 54.000 0.216 0.000 1.017 200 D CB 1.496 42.407 40.800 0.186 0.000 1.120 200 D HN 1.112 nan 8.370 nan 0.000 0.541 201 S N -1.330 114.351 115.700 -0.031 0.000 2.694 201 S HA 0.214 4.684 4.470 -0.000 0.000 0.273 201 S C 0.400 174.589 174.600 -0.685 0.000 1.180 201 S CA -0.811 57.266 58.200 -0.204 0.000 0.864 201 S CB 0.239 63.324 63.200 -0.191 0.000 1.198 201 S HN 0.227 nan 8.310 nan 0.000 0.499 202 L N 1.004 121.806 121.223 -0.702 0.000 2.131 202 L HA 0.322 4.662 4.340 -0.000 0.000 0.206 202 L C 1.288 177.823 176.870 -0.557 0.000 1.087 202 L CA 1.761 56.172 54.840 -0.716 0.000 0.767 202 L CB -1.444 40.332 42.059 -0.471 0.000 0.917 202 L HN 0.926 nan 8.230 nan 0.000 0.441 203 R N -1.950 118.258 120.500 -0.486 0.000 2.709 203 R HA 0.374 4.714 4.340 -0.000 0.000 0.270 203 R C -1.112 175.142 176.300 -0.076 0.000 1.038 203 R CA -0.484 55.475 56.100 -0.234 0.000 0.872 203 R CB 1.380 31.651 30.300 -0.048 0.000 1.259 203 R HN -0.145 nan 8.270 nan 0.000 0.473 204 S N 1.451 117.242 115.700 0.151 0.000 2.478 204 S HA 0.383 4.853 4.470 -0.000 0.000 0.312 204 S C 0.648 175.291 174.600 0.071 0.000 1.094 204 S CA -0.881 57.417 58.200 0.163 0.000 1.081 204 S CB 1.330 64.682 63.200 0.254 0.000 1.007 204 S HN 0.735 nan 8.310 nan 0.000 0.475 205 M N 3.181 122.817 119.600 0.060 0.000 2.435 205 M HA 0.005 4.485 4.480 -0.000 0.000 0.265 205 M C 2.172 178.279 176.300 -0.322 0.000 1.104 205 M CA 0.775 56.079 55.300 0.006 0.000 1.140 205 M CB -0.273 32.480 32.600 0.255 0.000 1.372 205 M HN 0.825 nan 8.290 nan 0.000 0.456 206 S N -0.619 114.780 115.700 -0.502 0.000 2.387 206 S HA -0.073 4.397 4.470 -0.000 0.000 0.226 206 S C 0.628 174.886 174.600 -0.570 0.000 1.026 206 S CA 0.935 58.490 58.200 -1.075 0.000 0.972 206 S CB -0.053 62.664 63.200 -0.806 0.000 0.814 206 S HN 0.388 nan 8.310 nan 0.000 0.477 207 D N 0.937 121.181 120.400 -0.260 0.000 2.527 207 D HA 0.398 5.038 4.640 -0.000 0.000 0.242 207 D C -2.521 173.757 176.300 -0.037 0.000 1.285 207 D CA -1.990 51.926 54.000 -0.139 0.000 0.886 207 D CB 1.386 42.113 40.800 -0.123 0.000 1.402 207 D HN -0.098 nan 8.370 nan 0.000 0.528 208 P HA -0.093 nan 4.420 nan 0.000 0.218 208 P C 1.231 178.582 177.300 0.086 0.000 1.148 208 P CA 1.067 64.215 63.100 0.079 0.000 0.822 208 P CB 0.273 32.023 31.700 0.083 0.000 0.784 209 A N 0.023 122.873 122.820 0.050 0.000 2.070 209 A HA -0.199 4.121 4.320 -0.000 0.000 0.220 209 A C 2.237 179.790 177.584 -0.052 0.000 1.159 209 A CA 1.652 53.709 52.037 0.033 0.000 0.656 209 A CB -1.158 17.871 19.000 0.048 0.000 0.800 209 A HN 0.187 nan 8.150 nan 0.000 0.453 210 K N -1.546 118.775 120.400 -0.133 0.000 2.209 210 K HA -0.149 4.171 4.320 -0.000 0.000 0.204 210 K C 0.793 177.046 176.600 -0.578 0.000 1.048 210 K CA 1.583 57.650 56.287 -0.368 0.000 0.940 210 K CB -0.276 31.951 32.500 -0.455 0.000 0.729 210 K HN 0.547 nan 8.250 nan 0.000 0.451 211 Y N -1.008 119.299 120.300 0.010 0.000 2.467 211 Y HA 0.298 4.848 4.550 -0.000 0.000 0.250 211 Y C 1.124 177.031 175.900 0.011 0.000 1.155 211 Y CA 0.078 58.183 58.100 0.009 0.000 1.249 211 Y CB 1.403 39.864 38.460 0.001 0.000 1.146 211 Y HN 0.249 nan 8.280 nan 0.000 0.524 212 G N 0.036 108.886 108.800 0.084 0.000 2.134 212 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.209 212 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.209 212 G C -0.547 174.402 174.900 0.081 0.000 0.993 212 G CA -0.183 44.959 45.100 0.068 0.000 0.669 212 G HN 0.214 nan 8.290 nan 0.000 0.519 213 D N 1.149 121.612 120.400 0.105 0.000 2.229 213 D HA 0.522 5.162 4.640 -0.000 0.000 0.249 213 D C -2.103 174.273 176.300 0.126 0.000 1.027 213 D CA -1.529 52.535 54.000 0.107 0.000 0.923 213 D CB 1.295 42.163 40.800 0.113 0.000 1.174 213 D HN 0.057 nan 8.370 nan 0.000 0.443 214 P HA 0.052 nan 4.420 nan 0.000 0.266 214 P C 0.047 177.472 177.300 0.207 0.000 1.195 214 P CA 0.078 63.284 63.100 0.177 0.000 0.768 214 P CB 0.568 32.374 31.700 0.178 0.000 0.838 215 D N 0.211 120.784 120.400 0.287 0.000 2.582 215 D HA 0.074 4.713 4.640 -0.000 0.000 0.246 215 D C -0.290 176.331 176.300 0.535 0.000 1.334 215 D CA 0.021 54.252 54.000 0.385 0.000 0.805 215 D CB -0.245 40.821 40.800 0.442 0.000 1.087 215 D HN 0.392 nan 8.370 nan 0.000 0.499 216 H N -0.451 118.764 119.070 0.242 0.000 3.151 216 H HA 0.035 4.591 4.556 -0.000 0.000 0.333 216 H C -0.626 174.790 175.328 0.147 0.000 1.093 216 H CA -0.527 55.591 56.048 0.116 0.000 1.342 216 H CB 0.795 30.384 29.762 -0.288 0.000 1.983 216 H HN -0.198 nan 8.280 nan 0.000 0.503 217 Y N 3.994 124.143 120.300 -0.252 0.000 2.030 217 Y HA -0.364 4.185 4.550 -0.001 0.000 0.272 217 Y C 2.614 178.607 175.900 0.155 0.000 1.185 217 Y CA 3.437 61.538 58.100 0.003 0.000 1.120 217 Y CB -0.404 38.005 38.460 -0.086 0.000 0.955 217 Y HN 0.672 nan 8.280 nan 0.000 0.495 218 S N -0.411 115.534 115.700 0.409 0.000 2.444 218 S HA -0.261 4.209 4.470 -0.000 0.000 0.244 218 S C 1.381 176.007 174.600 0.043 0.000 1.025 218 S CA 1.816 60.143 58.200 0.210 0.000 0.995 218 S CB -0.594 62.707 63.200 0.169 0.000 0.781 218 S HN 0.649 nan 8.310 nan 0.000 0.496 219 K N 1.227 121.681 120.400 0.089 0.000 2.440 219 K HA 0.163 4.483 4.320 -0.000 0.000 0.206 219 K C 0.418 177.034 176.600 0.026 0.000 1.025 219 K CA -0.392 55.928 56.287 0.054 0.000 1.135 219 K CB 0.259 32.825 32.500 0.110 0.000 0.856 219 K HN 0.587 nan 8.250 nan 0.000 0.502 220 R N 0.982 121.423 120.500 -0.098 0.000 2.585 220 R HA -0.050 4.290 4.340 -0.000 0.000 0.275 220 R C -0.607 175.676 176.300 -0.028 0.000 1.018 220 R CA -0.245 55.790 56.100 -0.108 0.000 1.072 220 R CB 0.131 30.169 30.300 -0.436 0.000 0.953 220 R HN 0.006 nan 8.270 nan 0.000 0.419 221 Y N 3.383 123.646 120.300 -0.062 0.000 2.411 221 Y HA 0.048 4.598 4.550 -0.001 0.000 0.333 221 Y C 0.543 176.401 175.900 -0.070 0.000 1.186 221 Y CA 1.023 59.097 58.100 -0.043 0.000 1.381 221 Y CB 1.165 39.620 38.460 -0.007 0.000 1.273 221 Y HN 0.857 nan 8.280 nan 0.000 0.546 222 T N 1.193 115.258 114.554 -0.816 0.000 3.087 222 T HA 0.345 4.695 4.350 -0.000 0.000 0.283 222 T C 0.865 175.159 174.700 -0.676 0.000 0.956 222 T CA 0.074 61.845 62.100 -0.549 0.000 0.894 222 T CB -0.412 68.251 68.868 -0.341 0.000 1.160 222 T HN 0.798 nan 8.240 nan 0.000 0.532 223 G N 2.015 109.936 108.800 -1.465 0.000 2.466 223 G HA2 0.317 4.277 3.960 -0.000 0.000 0.279 223 G HA3 0.317 4.277 3.960 -0.000 0.000 0.279 223 G C 1.088 175.847 174.900 -0.235 0.000 1.410 223 G CA 0.710 45.286 45.100 -0.873 0.000 1.065 223 G HN 0.392 nan 8.290 nan 0.000 0.547 224 T N -2.315 112.268 114.554 0.049 0.000 3.042 224 T HA 0.124 4.474 4.350 -0.000 0.000 0.245 224 T C 1.252 176.055 174.700 0.173 0.000 1.029 224 T CA 0.595 62.755 62.100 0.100 0.000 1.120 224 T CB -0.287 68.609 68.868 0.048 0.000 0.917 224 T HN 0.708 nan 8.240 nan 0.000 0.467 225 Q N 1.975 121.916 119.800 0.234 0.000 2.700 225 Q HA 0.163 4.503 4.340 -0.000 0.000 0.232 225 Q C 0.144 176.209 176.000 0.108 0.000 1.110 225 Q CA 0.214 56.099 55.803 0.138 0.000 1.026 225 Q CB -0.405 28.379 28.738 0.077 0.000 1.311 225 Q HN 0.284 nan 8.270 nan 0.000 0.583 226 D N 0.305 120.741 120.400 0.059 0.000 2.713 226 D HA -0.320 4.320 4.640 -0.000 0.000 0.231 226 D C -0.894 175.416 176.300 0.016 0.000 1.173 226 D CA 1.379 55.414 54.000 0.059 0.000 0.628 226 D CB -1.668 39.169 40.800 0.062 0.000 1.033 226 D HN 0.834 nan 8.370 nan 0.000 0.419 227 N N -1.687 117.030 118.700 0.028 0.000 2.754 227 N HA -0.202 4.538 4.740 -0.000 0.000 0.248 227 N C 0.905 176.419 175.510 0.007 0.000 1.093 227 N CA 0.744 53.793 53.050 -0.002 0.000 0.699 227 N CB -1.288 37.159 38.487 -0.066 0.000 1.016 227 N HN 0.954 nan 8.380 nan 0.000 0.552 228 G N -1.513 107.343 108.800 0.093 0.000 2.159 228 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.227 228 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.227 228 G C 0.654 175.690 174.900 0.225 0.000 0.986 228 G CA 0.573 45.744 45.100 0.117 0.000 0.651 228 G HN 1.461 nan 8.290 nan 0.000 0.523 229 G N -1.715 107.199 108.800 0.190 0.000 2.167 229 G HA2 0.048 4.008 3.960 -0.000 0.000 0.194 229 G HA3 0.048 4.008 3.960 -0.000 0.000 0.194 229 G C 1.792 176.709 174.900 0.029 0.000 1.027 229 G CA 1.439 46.607 45.100 0.113 0.000 0.717 229 G HN 2.107 nan 8.290 nan 0.000 0.501 230 V N -2.427 117.437 119.914 -0.084 0.000 2.282 230 V HA -0.232 3.888 4.120 -0.000 0.000 0.249 230 V C 2.031 178.042 176.094 -0.139 0.000 1.057 230 V CA 2.793 64.974 62.300 -0.200 0.000 1.032 230 V CB -0.839 30.643 31.823 -0.567 0.000 0.645 230 V HN 0.554 nan 8.190 nan 0.000 0.447 231 H N -0.860 118.201 119.070 -0.016 0.000 2.555 231 H HA 0.282 4.838 4.556 -0.000 0.000 0.269 231 H C 1.723 177.068 175.328 0.029 0.000 0.988 231 H CA 1.192 57.263 56.048 0.039 0.000 1.178 231 H CB 0.208 29.981 29.762 0.019 0.000 1.373 231 H HN 0.479 nan 8.280 nan 0.000 0.588 232 I N -0.403 120.228 120.570 0.101 0.000 2.900 232 I HA -0.110 4.060 4.170 -0.000 0.000 0.251 232 I C 1.734 177.926 176.117 0.125 0.000 1.102 232 I CA 0.523 61.864 61.300 0.068 0.000 1.457 232 I CB -0.115 37.858 38.000 -0.046 0.000 1.285 232 I HN 0.109 nan 8.210 nan 0.000 0.459 233 N N 0.785 119.579 118.700 0.158 0.000 2.573 233 N HA -0.097 4.642 4.740 -0.000 0.000 0.187 233 N C 1.828 177.516 175.510 0.298 0.000 1.107 233 N CA 1.208 54.411 53.050 0.255 0.000 0.918 233 N CB -0.262 38.397 38.487 0.286 0.000 0.966 233 N HN 0.400 nan 8.380 nan 0.000 0.448 234 S N -0.524 115.302 115.700 0.210 0.000 2.419 234 S HA -0.080 4.390 4.470 -0.000 0.000 0.233 234 S C 2.203 176.879 174.600 0.126 0.000 1.016 234 S CA 0.966 59.269 58.200 0.172 0.000 0.974 234 S CB -0.964 62.326 63.200 0.149 0.000 0.786 234 S HN 0.346 nan 8.310 nan 0.000 0.492 235 G N 2.536 111.418 108.800 0.137 0.000 2.597 235 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.222 235 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.222 235 G C 1.270 176.224 174.900 0.091 0.000 1.135 235 G CA 1.445 46.611 45.100 0.111 0.000 0.759 235 G HN 0.579 nan 8.290 nan 0.000 0.595 236 I N 0.676 121.328 120.570 0.136 0.000 2.142 236 I HA -0.157 4.013 4.170 -0.000 0.000 0.240 236 I C 2.536 178.636 176.117 -0.029 0.000 1.078 236 I CA 0.807 62.181 61.300 0.123 0.000 1.343 236 I CB -0.179 37.999 38.000 0.297 0.000 1.046 236 I HN 0.078 nan 8.210 nan 0.000 0.405 237 I N 0.604 121.104 120.570 -0.117 0.000 2.315 237 I HA -0.211 3.959 4.170 -0.000 0.000 0.248 237 I C 2.173 178.212 176.117 -0.130 0.000 1.117 237 I CA 1.334 62.525 61.300 -0.181 0.000 1.404 237 I CB -1.794 36.099 38.000 -0.179 0.000 1.071 237 I HN 0.304 nan 8.210 nan 0.000 0.419 238 N N 1.516 120.180 118.700 -0.059 0.000 2.043 238 N HA -0.236 4.504 4.740 -0.000 0.000 0.193 238 N C 1.873 177.350 175.510 -0.055 0.000 1.037 238 N CA 1.404 54.434 53.050 -0.033 0.000 0.851 238 N CB -0.386 38.116 38.487 0.025 0.000 1.027 238 N HN 0.335 nan 8.380 nan 0.000 0.422 239 K N 0.939 121.288 120.400 -0.085 0.000 2.063 239 K HA -0.009 4.310 4.320 -0.000 0.000 0.208 239 K C 1.894 178.415 176.600 -0.131 0.000 1.048 239 K CA 1.359 57.562 56.287 -0.140 0.000 0.928 239 K CB -0.382 31.962 32.500 -0.261 0.000 0.713 239 K HN 0.143 nan 8.250 nan 0.000 0.442 240 A N 0.730 123.431 122.820 -0.198 0.000 1.883 240 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 240 A C 2.398 179.803 177.584 -0.298 0.000 1.186 240 A CA 2.244 54.078 52.037 -0.338 0.000 0.624 240 A CB -1.240 17.357 19.000 -0.672 0.000 0.822 240 A HN 0.480 nan 8.150 nan 0.000 0.444 241 A N -1.494 121.170 122.820 -0.260 0.000 1.877 241 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 241 A C 2.161 179.615 177.584 -0.216 0.000 1.186 241 A CA 1.785 53.652 52.037 -0.283 0.000 0.620 241 A CB -0.964 17.820 19.000 -0.360 0.000 0.822 241 A HN 0.814 nan 8.150 nan 0.000 0.443 242 Y N 0.060 120.153 120.300 -0.346 0.000 2.151 242 Y HA -0.227 4.322 4.550 -0.001 0.000 0.284 242 Y C 1.938 177.493 175.900 -0.574 0.000 1.166 242 Y CA 1.841 59.550 58.100 -0.652 0.000 1.163 242 Y CB -0.368 37.756 38.460 -0.559 0.000 0.974 242 Y HN 0.200 nan 8.280 nan 0.000 0.511 243 L N 0.455 121.460 121.223 -0.364 0.000 2.017 243 L HA -0.251 4.089 4.340 -0.000 0.000 0.208 243 L C 2.473 179.129 176.870 -0.356 0.000 1.073 243 L CA 1.638 56.261 54.840 -0.361 0.000 0.745 243 L CB -1.173 40.782 42.059 -0.173 0.000 0.894 243 L HN 0.365 nan 8.230 nan 0.000 0.432 244 I N -1.816 118.594 120.570 -0.268 0.000 2.194 244 I HA -0.369 3.800 4.170 -0.000 0.000 0.246 244 I C 2.648 178.633 176.117 -0.220 0.000 1.093 244 I CA 1.637 62.833 61.300 -0.175 0.000 1.355 244 I CB -0.580 37.378 38.000 -0.071 0.000 1.046 244 I HN 0.274 nan 8.210 nan 0.000 0.413 245 S N 0.016 115.521 115.700 -0.325 0.000 2.335 245 S HA -0.135 4.335 4.470 -0.000 0.000 0.217 245 S C 1.865 176.239 174.600 -0.376 0.000 1.032 245 S CA 1.147 59.164 58.200 -0.305 0.000 0.985 245 S CB 0.054 63.061 63.200 -0.322 0.000 0.896 245 S HN 0.405 nan 8.310 nan 0.000 0.445 246 Q N 0.338 119.748 119.800 -0.649 0.000 2.384 246 Q HA 0.297 4.637 4.340 -0.000 0.000 0.207 246 Q C 1.204 176.925 176.000 -0.465 0.000 0.904 246 Q CA 0.549 55.964 55.803 -0.647 0.000 0.933 246 Q CB 0.083 28.132 28.738 -1.149 0.000 1.077 246 Q HN 0.607 nan 8.270 nan 0.000 0.522 247 G N 0.265 108.827 108.800 -0.397 0.000 2.855 247 G HA2 0.070 4.030 3.960 -0.000 0.000 0.352 247 G HA3 0.070 4.030 3.960 -0.000 0.000 0.352 247 G C 0.098 174.888 174.900 -0.184 0.000 1.415 247 G CA -0.001 44.959 45.100 -0.232 0.000 0.871 247 G HN 0.752 nan 8.290 nan 0.000 0.543 248 G N -2.747 106.000 108.800 -0.089 0.000 2.369 248 G HA2 0.627 4.587 3.960 -0.000 0.000 0.295 248 G HA3 0.627 4.587 3.960 -0.000 0.000 0.295 248 G C -0.708 174.200 174.900 0.014 0.000 1.298 248 G CA 0.510 45.591 45.100 -0.032 0.000 0.940 248 G HN 1.881 nan 8.290 nan 0.000 0.536 249 T N 0.542 115.121 114.554 0.043 0.000 2.864 249 T HA 0.563 4.913 4.350 -0.000 0.000 0.310 249 T C -1.048 173.726 174.700 0.124 0.000 1.040 249 T CA -0.322 61.819 62.100 0.069 0.000 0.977 249 T CB 1.099 69.987 68.868 0.032 0.000 0.976 249 T HN 0.730 nan 8.240 nan 0.000 0.459 250 H N 2.004 121.089 119.070 0.025 0.000 2.539 250 H HA 0.351 4.907 4.556 -0.001 0.000 0.332 250 H C -0.516 174.898 175.328 0.144 0.000 1.031 250 H CA -1.285 54.784 56.048 0.036 0.000 1.206 250 H CB 0.166 30.005 29.762 0.127 0.000 1.446 250 H HN 0.643 nan 8.280 nan 0.000 0.496 251 Y N 2.967 123.090 120.300 -0.294 0.000 3.225 251 Y HA -0.279 4.271 4.550 -0.000 0.000 0.211 251 Y C 1.708 177.568 175.900 -0.066 0.000 1.223 251 Y CA 1.614 59.593 58.100 -0.201 0.000 1.284 251 Y CB -1.523 36.796 38.460 -0.235 0.000 1.367 251 Y HN 1.056 nan 8.280 nan 0.000 0.566 252 G N -1.936 106.893 108.800 0.049 0.000 2.267 252 G HA2 -0.301 3.658 3.960 -0.000 0.000 0.257 252 G HA3 -0.301 3.658 3.960 -0.000 0.000 0.257 252 G C 0.135 175.077 174.900 0.069 0.000 0.998 252 G CA 0.106 45.238 45.100 0.053 0.000 0.620 252 G HN 1.212 nan 8.290 nan 0.000 0.529 253 V N 1.622 121.600 119.914 0.106 0.000 2.461 253 V HA 0.736 4.856 4.120 -0.000 0.000 0.275 253 V C 0.534 176.681 176.094 0.089 0.000 1.047 253 V CA 0.509 62.870 62.300 0.103 0.000 0.955 253 V CB 1.527 33.420 31.823 0.116 0.000 0.988 253 V HN 1.131 nan 8.190 nan 0.000 0.471 254 S N 6.201 121.934 115.700 0.055 0.000 2.438 254 S HA 0.649 5.119 4.470 -0.000 0.000 0.293 254 S C -0.724 173.887 174.600 0.018 0.000 1.141 254 S CA -0.582 57.638 58.200 0.032 0.000 1.080 254 S CB 1.042 64.252 63.200 0.017 0.000 0.978 254 S HN 0.855 nan 8.310 nan 0.000 0.479 255 V N 5.610 125.523 119.914 -0.001 0.000 2.459 255 V HA 0.446 4.565 4.120 -0.000 0.000 0.295 255 V C -0.183 175.877 176.094 -0.056 0.000 1.029 255 V CA -0.869 61.414 62.300 -0.028 0.000 0.874 255 V CB 1.723 33.520 31.823 -0.043 0.000 0.985 255 V HN 0.752 nan 8.190 nan 0.000 0.438 256 V N 3.916 123.797 119.914 -0.054 0.000 2.406 256 V HA 0.476 4.595 4.120 -0.000 0.000 0.272 256 V C 1.049 177.084 176.094 -0.099 0.000 1.043 256 V CA -0.159 62.100 62.300 -0.069 0.000 0.915 256 V CB 1.298 33.090 31.823 -0.050 0.000 0.988 256 V HN 1.015 nan 8.190 nan 0.000 0.466 257 G N 4.467 113.190 108.800 -0.128 0.000 2.378 257 G HA2 0.412 4.372 3.960 -0.000 0.000 0.255 257 G HA3 0.412 4.372 3.960 -0.000 0.000 0.255 257 G C 0.625 175.444 174.900 -0.135 0.000 1.270 257 G CA -0.311 44.688 45.100 -0.168 0.000 0.876 257 G HN 0.957 nan 8.290 nan 0.000 0.521 258 I N 0.330 120.819 120.570 -0.136 0.000 4.082 258 I HA 0.532 4.702 4.170 -0.000 0.000 0.337 258 I C 0.777 176.836 176.117 -0.098 0.000 1.352 258 I CA 0.000 61.231 61.300 -0.116 0.000 1.097 258 I CB -0.045 37.876 38.000 -0.133 0.000 1.048 258 I HN 0.840 nan 8.210 nan 0.000 0.393 259 G N 1.983 110.717 108.800 -0.111 0.000 2.712 259 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.686 259 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.686 259 G C 0.037 174.904 174.900 -0.054 0.000 1.181 259 G CA -0.297 44.752 45.100 -0.084 0.000 0.762 259 G HN 0.297 nan 8.290 nan 0.000 0.641 260 R N 0.518 120.981 120.500 -0.063 0.000 2.096 260 R HA -0.096 4.244 4.340 -0.000 0.000 0.240 260 R C 2.235 178.550 176.300 0.024 0.000 1.139 260 R CA 2.382 58.453 56.100 -0.048 0.000 0.952 260 R CB -0.374 29.819 30.300 -0.179 0.000 0.854 260 R HN 0.681 nan 8.270 nan 0.000 0.436 261 D N 0.030 120.451 120.400 0.034 0.000 2.103 261 D HA -0.177 4.463 4.640 -0.000 0.000 0.190 261 D C 1.719 178.108 176.300 0.148 0.000 0.997 261 D CA 1.673 55.725 54.000 0.087 0.000 0.833 261 D CB 0.078 40.915 40.800 0.062 0.000 0.961 261 D HN 0.160 nan 8.370 nan 0.000 0.447 262 K N -0.149 120.323 120.400 0.120 0.000 2.020 262 K HA -0.201 4.119 4.320 -0.000 0.000 0.212 262 K C 2.119 178.855 176.600 0.227 0.000 1.050 262 K CA 0.923 57.308 56.287 0.163 0.000 0.929 262 K CB -0.510 31.999 32.500 0.016 0.000 0.714 262 K HN 0.104 nan 8.250 nan 0.000 0.443 263 L N 1.411 122.731 121.223 0.162 0.000 1.997 263 L HA -0.200 4.140 4.340 -0.000 0.000 0.216 263 L C 2.233 179.292 176.870 0.315 0.000 1.074 263 L CA 2.459 57.423 54.840 0.206 0.000 0.763 263 L CB -1.228 40.860 42.059 0.048 0.000 0.890 263 L HN 0.289 nan 8.230 nan 0.000 0.434 264 G N -0.579 108.381 108.800 0.266 0.000 2.491 264 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.218 264 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.218 264 G C 1.587 176.875 174.900 0.647 0.000 1.180 264 G CA 1.044 46.419 45.100 0.459 0.000 0.774 264 G HN 0.421 nan 8.290 nan 0.000 0.562 265 K N 0.282 120.977 120.400 0.493 0.000 2.026 265 K HA -0.043 4.276 4.320 -0.000 0.000 0.208 265 K C 2.461 179.343 176.600 0.470 0.000 1.048 265 K CA 0.885 57.463 56.287 0.485 0.000 0.929 265 K CB -0.511 32.211 32.500 0.369 0.000 0.713 265 K HN 0.284 nan 8.250 nan 0.000 0.439 266 I N 0.626 121.464 120.570 0.448 0.000 2.118 266 I HA -0.251 3.919 4.170 -0.000 0.000 0.241 266 I C 2.434 178.708 176.117 0.261 0.000 1.070 266 I CA 1.527 63.035 61.300 0.346 0.000 1.327 266 I CB -1.296 36.923 38.000 0.364 0.000 1.034 266 I HN -0.044 nan 8.210 nan 0.000 0.405 267 F N 0.063 120.198 119.950 0.308 0.000 2.163 267 F HA -0.228 4.299 4.527 -0.001 0.000 0.297 267 F C 2.684 178.734 175.800 0.415 0.000 1.094 267 F CA 1.382 59.577 58.000 0.324 0.000 1.290 267 F CB -0.897 38.227 39.000 0.207 0.000 1.017 267 F HN -0.008 nan 8.300 nan 0.000 0.483 268 Y N 1.211 121.860 120.300 0.581 0.000 2.224 268 Y HA -0.232 4.318 4.550 -0.001 0.000 0.289 268 Y C 2.646 178.603 175.900 0.095 0.000 1.146 268 Y CA 1.908 60.149 58.100 0.235 0.000 1.182 268 Y CB -0.518 37.913 38.460 -0.048 0.000 0.983 268 Y HN 0.006 nan 8.280 nan 0.000 0.524 269 R N 0.079 120.622 120.500 0.072 0.000 2.093 269 R HA -0.006 4.334 4.340 -0.000 0.000 0.224 269 R C 2.276 178.469 176.300 -0.178 0.000 1.101 269 R CA 1.076 57.088 56.100 -0.146 0.000 0.979 269 R CB -0.514 29.807 30.300 0.036 0.000 0.877 269 R HN 0.312 nan 8.270 nan 0.000 0.441 270 A N 1.413 124.216 122.820 -0.028 0.000 2.019 270 A HA -0.134 4.186 4.320 -0.000 0.000 0.219 270 A C 2.006 179.573 177.584 -0.028 0.000 1.164 270 A CA 1.164 53.239 52.037 0.062 0.000 0.644 270 A CB -0.467 18.520 19.000 -0.022 0.000 0.805 270 A HN 0.420 nan 8.150 nan 0.000 0.449 271 L N 0.383 121.568 121.223 -0.063 0.000 2.109 271 L HA -0.071 4.269 4.340 -0.000 0.000 0.207 271 L C 2.473 179.241 176.870 -0.169 0.000 1.086 271 L CA 2.937 57.748 54.840 -0.049 0.000 0.760 271 L CB -1.078 40.992 42.059 0.017 0.000 0.910 271 L HN 0.476 nan 8.230 nan 0.000 0.437 272 T N -4.092 110.252 114.554 -0.350 0.000 2.942 272 T HA -0.051 4.299 4.350 -0.000 0.000 0.265 272 T C 1.729 176.236 174.700 -0.321 0.000 1.062 272 T CA 0.809 62.689 62.100 -0.366 0.000 1.139 272 T CB -0.140 68.400 68.868 -0.547 0.000 0.883 272 T HN 0.268 nan 8.240 nan 0.000 0.468 273 Q N -0.858 118.675 119.800 -0.445 0.000 2.350 273 Q HA 0.319 4.659 4.340 -0.000 0.000 0.225 273 Q C 0.472 176.058 176.000 -0.690 0.000 0.878 273 Q CA 0.516 55.940 55.803 -0.633 0.000 0.935 273 Q CB 0.436 28.610 28.738 -0.940 0.000 1.099 273 Q HN 0.675 nan 8.270 nan 0.000 0.527 274 Y N -1.292 118.964 120.300 -0.074 0.000 2.425 274 Y HA 0.326 4.875 4.550 -0.000 0.000 0.261 274 Y C 0.344 176.217 175.900 -0.044 0.000 1.084 274 Y CA -0.700 57.364 58.100 -0.060 0.000 1.248 274 Y CB 0.698 39.114 38.460 -0.074 0.000 1.270 274 Y HN -0.137 nan 8.280 nan 0.000 0.524 275 L N 1.510 122.802 121.223 0.115 0.000 2.371 275 L HA 0.397 4.737 4.340 -0.000 0.000 0.272 275 L C 0.579 177.487 176.870 0.063 0.000 1.124 275 L CA -0.364 54.528 54.840 0.087 0.000 0.816 275 L CB 0.984 43.094 42.059 0.085 0.000 1.129 275 L HN 0.085 nan 8.230 nan 0.000 0.448 276 T N -1.126 113.466 114.554 0.063 0.000 2.925 276 T HA 0.364 4.714 4.350 -0.000 0.000 0.285 276 T C -2.098 172.637 174.700 0.058 0.000 1.021 276 T CA -2.132 59.998 62.100 0.050 0.000 1.042 276 T CB 1.713 70.605 68.868 0.041 0.000 1.037 276 T HN 0.268 nan 8.240 nan 0.000 0.481 277 P HA -0.089 nan 4.420 nan 0.000 0.222 277 P C 1.328 178.673 177.300 0.074 0.000 1.142 277 P CA 1.231 64.368 63.100 0.061 0.000 0.788 277 P CB -0.062 31.666 31.700 0.047 0.000 0.767 278 T N -6.546 108.047 114.554 0.065 0.000 3.085 278 T HA 0.208 4.557 4.350 -0.000 0.000 0.264 278 T C 0.655 175.401 174.700 0.076 0.000 1.019 278 T CA -0.313 61.827 62.100 0.066 0.000 0.910 278 T CB -0.648 68.248 68.868 0.046 0.000 1.059 278 T HN -0.194 nan 8.240 nan 0.000 0.542 279 S N 3.940 119.692 115.700 0.086 0.000 2.571 279 S HA 0.168 4.638 4.470 -0.000 0.000 0.298 279 S C 0.634 175.315 174.600 0.134 0.000 1.280 279 S CA -0.119 58.138 58.200 0.094 0.000 1.052 279 S CB 0.011 63.266 63.200 0.091 0.000 0.799 279 S HN 0.907 nan 8.310 nan 0.000 0.501 280 N N 1.187 119.965 118.700 0.130 0.000 2.725 280 N HA 0.377 5.117 4.740 -0.000 0.000 0.312 280 N C 0.498 176.212 175.510 0.339 0.000 1.295 280 N CA -0.899 52.262 53.050 0.184 0.000 0.914 280 N CB -0.332 38.202 38.487 0.079 0.000 1.177 280 N HN 0.291 nan 8.380 nan 0.000 0.601 281 F N -0.169 119.818 119.950 0.063 0.000 2.095 281 F HA -0.115 4.412 4.527 -0.000 0.000 0.298 281 F C 2.787 178.551 175.800 -0.060 0.000 1.104 281 F CA 1.375 59.405 58.000 0.050 0.000 1.232 281 F CB -1.350 37.704 39.000 0.090 0.000 0.987 281 F HN 0.616 nan 8.300 nan 0.000 0.475 282 S N -0.415 115.342 115.700 0.094 0.000 2.382 282 S HA -0.219 4.251 4.470 -0.000 0.000 0.228 282 S C 1.933 176.465 174.600 -0.113 0.000 1.027 282 S CA 1.360 59.520 58.200 -0.068 0.000 0.991 282 S CB -0.313 62.841 63.200 -0.077 0.000 0.823 282 S HN 0.508 nan 8.310 nan 0.000 0.469 283 Q N 0.047 119.825 119.800 -0.037 0.000 2.084 283 Q HA -0.079 4.260 4.340 -0.000 0.000 0.202 283 Q C 2.243 178.186 176.000 -0.094 0.000 0.978 283 Q CA 1.634 57.405 55.803 -0.053 0.000 0.844 283 Q CB -0.364 28.377 28.738 0.005 0.000 0.898 283 Q HN 0.573 nan 8.270 nan 0.000 0.426 284 L N 1.002 122.199 121.223 -0.044 0.000 2.017 284 L HA -0.217 4.122 4.340 -0.000 0.000 0.208 284 L C 2.456 179.105 176.870 -0.367 0.000 1.073 284 L CA 1.793 56.580 54.840 -0.089 0.000 0.745 284 L CB -0.398 41.690 42.059 0.047 0.000 0.894 284 L HN 0.078 nan 8.230 nan 0.000 0.432 285 R N -0.185 119.937 120.500 -0.629 0.000 2.094 285 R HA -0.224 4.116 4.340 -0.000 0.000 0.239 285 R C 2.150 178.060 176.300 -0.650 0.000 1.137 285 R CA 1.757 57.129 56.100 -1.213 0.000 0.943 285 R CB -0.648 29.005 30.300 -1.078 0.000 0.850 285 R HN 0.511 nan 8.270 nan 0.000 0.433 286 A N 0.840 123.419 122.820 -0.401 0.000 1.917 286 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 286 A C 2.423 179.814 177.584 -0.321 0.000 1.182 286 A CA 2.030 53.887 52.037 -0.301 0.000 0.633 286 A CB -0.859 18.005 19.000 -0.228 0.000 0.819 286 A HN 0.625 nan 8.150 nan 0.000 0.448 287 A N -0.322 122.316 122.820 -0.304 0.000 1.902 287 A HA 0.179 4.499 4.320 -0.000 0.000 0.217 287 A C 2.530 179.982 177.584 -0.221 0.000 1.181 287 A CA 2.107 53.966 52.037 -0.297 0.000 0.623 287 A CB -1.060 17.887 19.000 -0.089 0.000 0.818 287 A HN 1.099 nan 8.150 nan 0.000 0.443 288 A N -0.028 122.638 122.820 -0.257 0.000 1.883 288 A HA -0.058 4.262 4.320 -0.000 0.000 0.217 288 A C 2.387 179.909 177.584 -0.102 0.000 1.186 288 A CA 2.470 54.381 52.037 -0.210 0.000 0.624 288 A CB -1.317 17.556 19.000 -0.210 0.000 0.822 288 A HN 1.242 nan 8.150 nan 0.000 0.444 289 V N -1.704 118.120 119.914 -0.150 0.000 2.548 289 V HA -0.213 3.907 4.120 -0.000 0.000 0.249 289 V C 2.337 178.389 176.094 -0.071 0.000 1.055 289 V CA 2.583 64.839 62.300 -0.072 0.000 1.065 289 V CB -0.940 30.833 31.823 -0.082 0.000 0.681 289 V HN 0.558 nan 8.190 nan 0.000 0.462 290 Q N 2.479 122.178 119.800 -0.168 0.000 2.119 290 Q HA -0.138 4.202 4.340 -0.000 0.000 0.201 290 Q C 2.231 178.219 176.000 -0.020 0.000 0.972 290 Q CA 2.564 58.261 55.803 -0.177 0.000 0.847 290 Q CB -0.658 27.791 28.738 -0.482 0.000 0.903 290 Q HN 0.888 nan 8.270 nan 0.000 0.433 291 S N -0.096 115.649 115.700 0.075 0.000 2.406 291 S HA 0.024 4.494 4.470 -0.000 0.000 0.228 291 S C 2.133 176.835 174.600 0.170 0.000 1.020 291 S CA 0.653 58.985 58.200 0.220 0.000 0.965 291 S CB -0.723 62.628 63.200 0.253 0.000 0.798 291 S HN 0.502 nan 8.310 nan 0.000 0.488 292 A N 2.146 125.070 122.820 0.173 0.000 1.917 292 A HA -0.136 4.183 4.320 -0.000 0.000 0.219 292 A C 2.379 180.144 177.584 0.300 0.000 1.182 292 A CA 2.284 54.505 52.037 0.306 0.000 0.633 292 A CB -1.754 17.364 19.000 0.197 0.000 0.819 292 A HN 0.503 nan 8.150 nan 0.000 0.448 293 T N 0.509 115.152 114.554 0.147 0.000 2.622 293 T HA -0.156 4.193 4.350 -0.000 0.000 0.266 293 T C 1.537 176.280 174.700 0.072 0.000 1.047 293 T CA 1.715 63.875 62.100 0.099 0.000 1.159 293 T CB -0.584 68.306 68.868 0.037 0.000 0.863 293 T HN 0.601 nan 8.240 nan 0.000 0.422 294 D N 1.277 121.713 120.400 0.059 0.000 2.158 294 D HA -0.062 4.578 4.640 -0.000 0.000 0.197 294 D C 2.026 178.284 176.300 -0.071 0.000 0.995 294 D CA 0.829 54.841 54.000 0.019 0.000 0.846 294 D CB -0.490 40.343 40.800 0.054 0.000 0.941 294 D HN 0.351 nan 8.370 nan 0.000 0.456 295 L N -1.437 119.699 121.223 -0.144 0.000 2.209 295 L HA -0.048 4.292 4.340 -0.000 0.000 0.207 295 L C 1.058 177.456 176.870 -0.787 0.000 1.094 295 L CA 0.828 55.328 54.840 -0.567 0.000 0.790 295 L CB 0.003 41.502 42.059 -0.933 0.000 0.932 295 L HN 0.043 nan 8.230 nan 0.000 0.447 296 Y N -0.863 119.461 120.300 0.040 0.000 2.728 296 Y HA 0.462 5.013 4.550 0.000 0.000 0.256 296 Y C 0.803 176.717 175.900 0.024 0.000 1.112 296 Y CA -0.199 57.920 58.100 0.032 0.000 1.240 296 Y CB 0.745 39.225 38.460 0.035 0.000 1.337 296 Y HN 0.040 nan 8.280 nan 0.000 0.559 297 G N 0.545 109.431 108.800 0.144 0.000 2.895 297 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.686 297 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.686 297 G C 0.629 175.583 174.900 0.090 0.000 1.108 297 G CA -0.203 44.953 45.100 0.095 0.000 0.761 297 G HN 0.375 nan 8.290 nan 0.000 0.611 298 S N -0.225 115.506 115.700 0.053 0.000 2.488 298 S HA -0.107 4.363 4.470 -0.000 0.000 0.246 298 S C 1.891 176.511 174.600 0.033 0.000 0.992 298 S CA 2.323 60.544 58.200 0.035 0.000 0.963 298 S CB -0.280 62.931 63.200 0.018 0.000 0.754 298 S HN 2.067 nan 8.310 nan 0.000 0.519 299 T N -0.933 113.646 114.554 0.041 0.000 3.040 299 T HA 0.297 4.647 4.350 -0.000 0.000 0.266 299 T C 0.674 175.396 174.700 0.035 0.000 1.005 299 T CA 0.042 62.161 62.100 0.032 0.000 0.906 299 T CB -0.114 68.771 68.868 0.028 0.000 1.082 299 T HN 0.486 nan 8.240 nan 0.000 0.531 300 S N 1.424 117.158 115.700 0.056 0.000 2.572 300 S HA 0.064 4.534 4.470 -0.000 0.000 0.267 300 S C 1.402 176.005 174.600 0.005 0.000 1.361 300 S CA -0.104 58.125 58.200 0.048 0.000 1.009 300 S CB 1.052 64.311 63.200 0.098 0.000 0.888 300 S HN 0.284 nan 8.310 nan 0.000 0.553 301 Q N 0.795 120.579 119.800 -0.027 0.000 2.119 301 Q HA -0.095 4.245 4.340 -0.000 0.000 0.201 301 Q C 1.714 177.674 176.000 -0.066 0.000 0.972 301 Q CA 2.132 57.909 55.803 -0.043 0.000 0.847 301 Q CB -0.669 28.035 28.738 -0.058 0.000 0.903 301 Q HN 0.868 nan 8.270 nan 0.000 0.433 302 E N -0.453 119.668 120.200 -0.132 0.000 2.070 302 E HA -0.164 4.186 4.350 -0.000 0.000 0.197 302 E C 1.979 178.542 176.600 -0.061 0.000 1.004 302 E CA 1.663 57.950 56.400 -0.189 0.000 0.805 302 E CB -0.404 28.976 29.700 -0.534 0.000 0.744 302 E HN 0.205 nan 8.360 nan 0.000 0.451 303 V N 0.630 120.537 119.914 -0.012 0.000 2.332 303 V HA -0.318 3.801 4.120 -0.000 0.000 0.248 303 V C 2.126 178.239 176.094 0.031 0.000 1.055 303 V CA 1.888 64.210 62.300 0.036 0.000 1.038 303 V CB -0.725 31.127 31.823 0.049 0.000 0.651 303 V HN 0.404 nan 8.190 nan 0.000 0.450 304 A N 0.255 123.083 122.820 0.013 0.000 1.877 304 A HA -0.203 4.116 4.320 -0.000 0.000 0.216 304 A C 2.462 180.059 177.584 0.022 0.000 1.186 304 A CA 2.322 54.369 52.037 0.016 0.000 0.620 304 A CB -0.778 18.224 19.000 0.002 0.000 0.822 304 A HN 0.631 nan 8.150 nan 0.000 0.443 305 S N -0.116 115.584 115.700 0.001 0.000 2.423 305 S HA -0.097 4.373 4.470 -0.000 0.000 0.231 305 S C 1.704 176.326 174.600 0.037 0.000 1.014 305 S CA 1.192 59.391 58.200 -0.002 0.000 0.965 305 S CB -0.703 62.473 63.200 -0.041 0.000 0.785 305 S HN 0.258 nan 8.310 nan 0.000 0.495 306 V N 2.825 122.783 119.914 0.072 0.000 2.343 306 V HA -0.201 3.919 4.120 -0.000 0.000 0.247 306 V C 2.501 178.749 176.094 0.257 0.000 1.051 306 V CA 1.701 64.108 62.300 0.178 0.000 1.036 306 V CB -0.572 31.365 31.823 0.189 0.000 0.654 306 V HN 0.531 nan 8.190 nan 0.000 0.451 307 K N 0.023 120.515 120.400 0.154 0.000 2.097 307 K HA -0.188 4.132 4.320 -0.000 0.000 0.205 307 K C 2.142 178.833 176.600 0.153 0.000 1.050 307 K CA 1.418 57.796 56.287 0.153 0.000 0.938 307 K CB -0.307 32.236 32.500 0.072 0.000 0.718 307 K HN 0.595 nan 8.250 nan 0.000 0.442 308 Q N 1.004 120.862 119.800 0.096 0.000 2.096 308 Q HA -0.121 4.219 4.340 -0.000 0.000 0.204 308 Q C 2.241 178.285 176.000 0.073 0.000 0.982 308 Q CA 1.636 57.483 55.803 0.072 0.000 0.850 308 Q CB -0.453 28.308 28.738 0.039 0.000 0.901 308 Q HN 0.338 nan 8.270 nan 0.000 0.422 309 A N 0.482 123.323 122.820 0.036 0.000 1.902 309 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 309 A C 1.775 179.298 177.584 -0.101 0.000 1.181 309 A CA 1.248 53.238 52.037 -0.079 0.000 0.623 309 A CB -0.635 18.240 19.000 -0.208 0.000 0.818 309 A HN 0.333 nan 8.150 nan 0.000 0.443 310 F N 0.153 120.119 119.950 0.028 0.000 2.187 310 F HA -0.048 4.479 4.527 -0.000 0.000 0.295 310 F C 2.078 177.879 175.800 0.001 0.000 1.091 310 F CA 1.213 59.215 58.000 0.004 0.000 1.308 310 F CB -0.314 38.677 39.000 -0.015 0.000 1.030 310 F HN 0.141 nan 8.300 nan 0.000 0.487 311 D N 0.423 120.942 120.400 0.197 0.000 2.133 311 D HA -0.207 4.433 4.640 -0.000 0.000 0.195 311 D C 2.279 178.650 176.300 0.118 0.000 0.997 311 D CA 1.545 55.618 54.000 0.122 0.000 0.840 311 D CB -0.547 40.312 40.800 0.098 0.000 0.947 311 D HN 0.240 nan 8.370 nan 0.000 0.452 312 A N 0.265 123.162 122.820 0.129 0.000 2.121 312 A HA -0.068 4.252 4.320 -0.000 0.000 0.218 312 A C 2.071 179.790 177.584 0.224 0.000 1.154 312 A CA 1.329 53.478 52.037 0.186 0.000 0.679 312 A CB -0.223 18.907 19.000 0.217 0.000 0.795 312 A HN 0.248 nan 8.150 nan 0.000 0.458 313 V N -4.333 115.630 119.914 0.082 0.000 3.542 313 V HA 0.548 4.668 4.120 -0.000 0.000 0.296 313 V C 1.212 177.042 176.094 -0.441 0.000 1.364 313 V CA 0.408 62.670 62.300 -0.062 0.000 1.118 313 V CB -0.857 30.983 31.823 0.027 0.000 0.972 313 V HN 1.295 nan 8.190 nan 0.000 0.430 314 G N 0.356 108.985 108.800 -0.286 0.000 2.160 314 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.251 314 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.251 314 G C 0.024 174.828 174.900 -0.161 0.000 1.008 314 G CA 0.262 45.233 45.100 -0.216 0.000 0.724 314 G HN 0.856 nan 8.290 nan 0.000 0.514 315 V N 0.234 120.089 119.914 -0.099 0.000 2.347 315 V HA 0.804 4.924 4.120 -0.000 0.000 0.280 315 V C 0.599 176.662 176.094 -0.053 0.000 1.021 315 V CA 0.423 62.634 62.300 -0.149 0.000 0.847 315 V CB 0.923 32.802 31.823 0.093 0.000 0.990 315 V HN 0.839 nan 8.190 nan 0.000 0.444 316 K N 0.000 120.320 120.400 -0.133 0.000 2.780 316 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 316 K CA 0.000 56.237 56.287 -0.083 0.000 0.838 316 K CB 0.000 32.475 32.500 -0.041 0.000 1.064 316 K HN 0.000 nan 8.250 nan 0.000 0.543