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 1zi8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLTEGISIQS YDGHTFGALV GSPAKAPAPV IVIAQDIFGV NAFMRETVSW DATA SEQUENCE LVDQGYAAVC PDLYARQAPG TALDPQDERQ REQAYKLWQA FDMEAGVGDL DATA SEQUENCE EAAIRYARHQ PYSNGKVGLV GYSLGGALAF LVASKGYVDR AVGYYGVGLE DATA SEQUENCE KQLNKVPEVK HPALFHMGGQ DHFVPAPSRQ LITEGFGANP LLQVHWYEEA DATA SEQUENCE GHSFARTGSS GYVASAAALA NERTLDFLVP LQS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.314 176.300 0.024 0.000 1.140 1 M CA 0.000 55.314 55.300 0.023 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 L N 0.926 122.165 121.223 0.027 0.000 2.279 2 L HA 0.806 5.148 4.340 0.003 0.000 0.262 2 L C 0.203 177.085 176.870 0.020 0.000 1.019 2 L CA -0.953 53.904 54.840 0.028 0.000 0.823 2 L CB 2.350 44.432 42.059 0.039 0.000 1.358 2 L HN 0.828 nan 8.230 nan 0.000 0.432 3 T N 0.589 115.155 114.554 0.020 0.000 2.749 3 T HA 0.163 4.515 4.350 0.003 0.000 0.295 3 T C -0.181 174.531 174.700 0.021 0.000 0.936 3 T CA -0.459 61.654 62.100 0.021 0.000 1.060 3 T CB 0.325 69.211 68.868 0.030 0.000 0.904 3 T HN 0.400 nan 8.240 nan 0.000 0.500 4 E N 1.532 121.743 120.200 0.019 0.000 2.452 4 E HA 0.290 4.642 4.350 0.003 0.000 0.261 4 E C 1.300 177.911 176.600 0.018 0.000 0.987 4 E CA 0.579 56.989 56.400 0.016 0.000 0.926 4 E CB 0.387 30.096 29.700 0.015 0.000 0.934 4 E HN 0.979 nan 8.360 nan 0.000 0.452 5 G N 2.978 111.785 108.800 0.011 0.000 2.217 5 G HA2 -0.236 3.726 3.960 0.003 0.000 0.246 5 G HA3 -0.236 3.726 3.960 0.003 0.000 0.246 5 G C 0.262 175.168 174.900 0.009 0.000 0.990 5 G CA -0.356 44.750 45.100 0.011 0.000 0.627 5 G HN 0.449 nan 8.290 nan 0.000 0.522 6 I N 1.870 122.443 120.570 0.005 0.000 2.396 6 I HA 0.591 4.762 4.170 0.003 0.000 0.289 6 I C 0.430 176.484 176.117 -0.105 0.000 1.056 6 I CA 0.038 61.331 61.300 -0.011 0.000 1.365 6 I CB 1.026 39.024 38.000 -0.002 0.000 1.407 6 I HN 0.157 nan 8.210 nan 0.000 0.509 7 S N 7.431 123.037 115.700 -0.157 0.000 2.547 7 S HA 0.765 5.236 4.470 0.003 0.000 0.281 7 S C -0.818 173.531 174.600 -0.417 0.000 1.118 7 S CA -0.547 57.492 58.200 -0.269 0.000 0.947 7 S CB 1.222 64.325 63.200 -0.162 0.000 1.053 7 S HN 0.387 nan 8.310 nan 0.000 0.482 8 I N 3.251 123.386 120.570 -0.725 0.000 2.608 8 I HA 0.474 4.645 4.170 0.003 0.000 0.295 8 I C -0.340 175.260 176.117 -0.863 0.000 1.049 8 I CA -0.654 60.138 61.300 -0.846 0.000 1.063 8 I CB 2.254 39.530 38.000 -1.206 0.000 1.248 8 I HN 0.549 nan 8.210 nan 0.000 0.424 9 Q N 3.484 123.043 119.800 -0.402 0.000 2.333 9 Q HA 0.444 4.786 4.340 0.003 0.000 0.267 9 Q C -0.929 175.078 176.000 0.011 0.000 1.012 9 Q CA -0.369 55.319 55.803 -0.192 0.000 0.824 9 Q CB 2.192 30.870 28.738 -0.100 0.000 1.290 9 Q HN 0.717 nan 8.270 nan 0.000 0.449 10 S N 1.790 117.609 115.700 0.198 0.000 2.632 10 S HA 0.082 4.554 4.470 0.003 0.000 0.267 10 S C 0.575 175.296 174.600 0.200 0.000 1.276 10 S CA -0.336 58.044 58.200 0.299 0.000 0.998 10 S CB 0.405 63.868 63.200 0.437 0.000 0.953 10 S HN 0.755 nan 8.310 nan 0.000 0.547 11 Y N 1.938 122.294 120.300 0.093 0.000 2.193 11 Y HA -0.206 4.346 4.550 0.003 0.000 0.285 11 Y C 1.879 177.816 175.900 0.062 0.000 1.166 11 Y CA 2.562 60.697 58.100 0.058 0.000 1.181 11 Y CB -0.151 38.333 38.460 0.040 0.000 0.976 11 Y HN 0.808 nan 8.280 nan 0.000 0.520 12 D N -1.362 119.136 120.400 0.164 0.000 2.349 12 D HA 0.106 4.747 4.640 0.003 0.000 0.224 12 D C 1.778 178.106 176.300 0.046 0.000 1.029 12 D CA 0.920 54.972 54.000 0.087 0.000 0.879 12 D CB -0.259 40.635 40.800 0.156 0.000 0.906 12 D HN 0.510 nan 8.370 nan 0.000 0.528 13 G N -0.038 108.788 108.800 0.044 0.000 2.254 13 G HA2 -0.297 3.665 3.960 0.003 0.000 0.225 13 G HA3 -0.297 3.665 3.960 0.003 0.000 0.225 13 G C 0.191 175.150 174.900 0.098 0.000 1.003 13 G CA 0.157 45.279 45.100 0.037 0.000 0.622 13 G HN 0.759 nan 8.290 nan 0.000 0.507 14 H N 2.236 121.354 119.070 0.080 0.000 2.928 14 H HA 0.512 5.069 4.556 0.003 0.000 0.338 14 H C 0.857 176.288 175.328 0.172 0.000 1.047 14 H CA 1.371 57.492 56.048 0.123 0.000 1.435 14 H CB 0.625 30.475 29.762 0.146 0.000 1.428 14 H HN 0.472 nan 8.280 nan 0.000 0.590 15 T N 3.201 117.493 114.554 -0.438 0.000 2.918 15 T HA 0.611 4.963 4.350 0.003 0.000 0.286 15 T C -0.749 173.672 174.700 -0.466 0.000 1.026 15 T CA -0.723 61.126 62.100 -0.419 0.000 1.031 15 T CB 1.259 69.971 68.868 -0.259 0.000 1.046 15 T HN 0.563 nan 8.240 nan 0.000 0.479 16 F N -1.592 118.155 119.950 -0.339 0.000 2.668 16 F HA 0.829 5.357 4.527 0.002 0.000 0.309 16 F C 0.050 175.776 175.800 -0.123 0.000 1.117 16 F CA -1.446 56.437 58.000 -0.195 0.000 0.951 16 F CB 0.755 39.709 39.000 -0.076 0.000 1.323 16 F HN 0.919 nan 8.300 nan 0.000 0.451 17 G N -0.192 108.668 108.800 0.100 0.000 2.537 17 G HA2 0.817 4.779 3.960 0.003 0.000 0.297 17 G HA3 0.817 4.779 3.960 0.003 0.000 0.297 17 G C -1.449 173.501 174.900 0.083 0.000 1.310 17 G CA -0.409 44.702 45.100 0.018 0.000 1.027 17 G HN 1.450 nan 8.290 nan 0.000 0.505 18 A N -1.414 121.420 122.820 0.023 0.000 2.608 18 A HA 0.564 4.886 4.320 0.003 0.000 0.292 18 A C -1.667 175.933 177.584 0.027 0.000 1.066 18 A CA -0.577 51.484 52.037 0.039 0.000 0.676 18 A CB 1.547 20.543 19.000 -0.007 0.000 1.277 18 A HN 1.321 nan 8.150 nan 0.000 0.413 19 L N 1.623 122.864 121.223 0.029 0.000 2.275 19 L HA 0.729 5.071 4.340 0.003 0.000 0.288 19 L C -0.932 175.948 176.870 0.017 0.000 1.046 19 L CA -0.091 54.759 54.840 0.016 0.000 0.805 19 L CB 1.242 43.303 42.059 0.002 0.000 1.193 19 L HN 0.504 nan 8.230 nan 0.000 0.426 20 V N 4.259 124.183 119.914 0.017 0.000 2.680 20 V HA 0.880 5.002 4.120 0.003 0.000 0.309 20 V C 0.319 176.384 176.094 -0.048 0.000 1.052 20 V CA -0.333 61.973 62.300 0.010 0.000 0.908 20 V CB 1.684 33.555 31.823 0.079 0.000 1.001 20 V HN 0.914 nan 8.190 nan 0.000 0.431 21 G N 1.858 110.589 108.800 -0.114 0.000 2.617 21 G HA2 0.682 4.644 3.960 0.003 0.000 0.306 21 G HA3 0.682 4.644 3.960 0.003 0.000 0.306 21 G C -0.731 173.998 174.900 -0.286 0.000 1.360 21 G CA -0.396 44.616 45.100 -0.147 0.000 0.983 21 G HN 0.884 nan 8.290 nan 0.000 0.496 22 S N 2.265 117.794 115.700 -0.285 0.000 2.536 22 S HA 0.848 5.320 4.470 0.003 0.000 0.298 22 S C -2.631 171.856 174.600 -0.188 0.000 1.083 22 S CA -1.312 56.656 58.200 -0.387 0.000 0.995 22 S CB 2.728 65.624 63.200 -0.508 0.000 1.058 22 S HN 0.563 nan 8.310 nan 0.000 0.488 23 P HA 0.399 nan 4.420 nan 0.000 0.278 23 P C 0.583 177.845 177.300 -0.065 0.000 1.258 23 P CA -0.643 62.400 63.100 -0.095 0.000 0.811 23 P CB 0.866 32.504 31.700 -0.104 0.000 1.063 24 A N 1.126 123.915 122.820 -0.051 0.000 2.066 24 A HA -0.081 4.241 4.320 0.003 0.000 0.218 24 A C 1.204 178.769 177.584 -0.031 0.000 1.157 24 A CA 1.027 53.044 52.037 -0.034 0.000 0.670 24 A CB -0.568 18.414 19.000 -0.030 0.000 0.804 24 A HN 0.576 nan 8.150 nan 0.000 0.453 25 K N 0.410 120.783 120.400 -0.045 0.000 2.281 25 K HA 0.576 4.898 4.320 0.003 0.000 0.272 25 K C -0.801 175.776 176.600 -0.039 0.000 1.048 25 K CA -0.010 56.252 56.287 -0.043 0.000 0.898 25 K CB 0.571 33.037 32.500 -0.057 0.000 1.128 25 K HN 0.243 nan 8.250 nan 0.000 0.460 26 A N 4.395 127.206 122.820 -0.015 0.000 2.527 26 A HA 0.661 4.983 4.320 0.003 0.000 0.293 26 A C -2.594 174.992 177.584 0.003 0.000 1.117 26 A CA -1.326 50.715 52.037 0.007 0.000 0.723 26 A CB 0.767 19.802 19.000 0.058 0.000 1.313 26 A HN 0.726 nan 8.150 nan 0.000 0.411 27 P HA 0.513 nan 4.420 nan 0.000 0.269 27 P C -0.453 176.849 177.300 0.004 0.000 1.215 27 P CA 0.216 63.328 63.100 0.021 0.000 0.780 27 P CB 1.023 32.724 31.700 0.002 0.000 0.898 28 A N 2.328 125.166 122.820 0.031 0.000 2.587 28 A HA 0.718 5.039 4.320 0.003 0.000 0.293 28 A C -2.910 174.698 177.584 0.040 0.000 1.087 28 A CA -1.594 50.435 52.037 -0.013 0.000 0.692 28 A CB 1.392 20.363 19.000 -0.048 0.000 1.291 28 A HN 0.395 nan 8.150 nan 0.000 0.407 29 P HA 0.379 nan 4.420 nan 0.000 0.272 29 P C -0.669 176.742 177.300 0.185 0.000 1.230 29 P CA -0.018 63.148 63.100 0.110 0.000 0.788 29 P CB 0.858 32.653 31.700 0.158 0.000 0.949 30 V N 3.300 123.313 119.914 0.164 0.000 2.495 30 V HA 0.321 4.442 4.120 0.003 0.000 0.298 30 V C 0.276 176.433 176.094 0.104 0.000 1.031 30 V CA -0.679 61.718 62.300 0.161 0.000 0.871 30 V CB 1.682 33.627 31.823 0.203 0.000 0.988 30 V HN 0.349 nan 8.190 nan 0.000 0.432 31 I N 4.868 125.473 120.570 0.058 0.000 2.330 31 I HA 0.343 4.514 4.170 0.003 0.000 0.289 31 I C 0.091 176.227 176.117 0.031 0.000 1.001 31 I CA -0.583 60.711 61.300 -0.009 0.000 1.193 31 I CB 1.541 39.460 38.000 -0.135 0.000 1.345 31 I HN 0.253 nan 8.210 nan 0.000 0.461 32 V N 7.821 127.766 119.914 0.052 0.000 2.488 32 V HA 0.266 4.387 4.120 0.003 0.000 0.277 32 V C 0.483 176.611 176.094 0.057 0.000 1.046 32 V CA -0.259 62.084 62.300 0.072 0.000 0.986 32 V CB 1.241 33.121 31.823 0.094 0.000 0.989 32 V HN 0.417 nan 8.190 nan 0.000 0.475 33 I N 4.474 125.079 120.570 0.058 0.000 2.339 33 I HA 0.533 4.705 4.170 0.003 0.000 0.290 33 I C 0.528 176.685 176.117 0.066 0.000 0.994 33 I CA -0.328 61.015 61.300 0.071 0.000 1.191 33 I CB 1.524 39.562 38.000 0.062 0.000 1.343 33 I HN 0.653 nan 8.210 nan 0.000 0.458 34 A N 7.073 129.935 122.820 0.070 0.000 2.269 34 A HA 0.401 4.722 4.320 0.003 0.000 0.302 34 A C 0.209 177.820 177.584 0.044 0.000 1.266 34 A CA -0.587 51.474 52.037 0.040 0.000 0.894 34 A CB 0.211 19.233 19.000 0.037 0.000 1.147 34 A HN 0.794 nan 8.150 nan 0.000 0.537 35 Q N 2.104 121.886 119.800 -0.029 0.000 2.584 35 Q HA 0.175 4.517 4.340 0.003 0.000 0.235 35 Q C -0.400 175.532 176.000 -0.114 0.000 1.079 35 Q CA -0.194 55.574 55.803 -0.057 0.000 0.977 35 Q CB 0.492 29.135 28.738 -0.158 0.000 1.293 35 Q HN 0.634 nan 8.270 nan 0.000 0.553 36 D N -0.029 120.324 120.400 -0.078 0.000 2.507 36 D HA 0.103 4.745 4.640 0.003 0.000 0.280 36 D C 0.998 177.037 176.300 -0.434 0.000 1.219 36 D CA -0.631 53.248 54.000 -0.203 0.000 1.085 36 D CB 0.488 41.292 40.800 0.006 0.000 1.134 36 D HN 0.700 nan 8.370 nan 0.000 0.583 37 I N -1.787 118.383 120.570 -0.665 0.000 3.334 37 I HA 0.070 4.242 4.170 0.003 0.000 0.282 37 I C 0.502 176.287 176.117 -0.554 0.000 1.313 37 I CA 0.523 61.390 61.300 -0.722 0.000 1.396 37 I CB -0.418 37.009 38.000 -0.955 0.000 1.054 37 I HN 0.002 nan 8.210 nan 0.000 0.495 38 F N 2.312 122.228 119.950 -0.056 0.000 2.664 38 F HA 0.555 5.083 4.527 0.002 0.000 0.303 38 F C 1.632 177.489 175.800 0.095 0.000 1.092 38 F CA 0.232 58.250 58.000 0.030 0.000 1.305 38 F CB -0.348 38.628 39.000 -0.040 0.000 1.054 38 F HN 0.302 nan 8.300 nan 0.000 0.565 39 G N 0.251 109.139 108.800 0.147 0.000 2.642 39 G HA2 -0.216 3.746 3.960 0.003 0.000 0.231 39 G HA3 -0.216 3.746 3.960 0.003 0.000 0.231 39 G C -0.652 174.289 174.900 0.068 0.000 1.338 39 G CA -0.595 44.577 45.100 0.119 0.000 0.883 39 G HN 0.010 nan 8.290 nan 0.000 0.570 40 V N 2.986 122.943 119.914 0.072 0.000 2.299 40 V HA 0.429 4.550 4.120 0.003 0.000 0.255 40 V C 0.651 176.771 176.094 0.042 0.000 1.100 40 V CA 0.201 62.523 62.300 0.038 0.000 0.938 40 V CB -0.273 31.571 31.823 0.035 0.000 1.139 40 V HN 1.024 nan 8.190 nan 0.000 0.490 41 N N 4.195 122.919 118.700 0.039 0.000 3.061 41 N HA 0.531 5.273 4.740 0.003 0.000 0.346 41 N C 1.219 176.727 175.510 -0.004 0.000 1.392 41 N CA -0.185 52.885 53.050 0.033 0.000 0.762 41 N CB 1.080 39.606 38.487 0.064 0.000 1.367 41 N HN 0.191 nan 8.380 nan 0.000 0.607 42 A N -0.451 122.362 122.820 -0.011 0.000 1.940 42 A HA -0.091 4.230 4.320 0.003 0.000 0.219 42 A C 1.848 179.411 177.584 -0.034 0.000 1.176 42 A CA 1.353 53.372 52.037 -0.029 0.000 0.631 42 A CB -1.180 17.799 19.000 -0.035 0.000 0.814 42 A HN 0.576 nan 8.150 nan 0.000 0.446 43 F N -0.136 119.712 119.950 -0.169 0.000 2.259 43 F HA -0.065 4.463 4.527 0.003 0.000 0.298 43 F C 2.100 177.765 175.800 -0.225 0.000 1.088 43 F CA 1.247 59.108 58.000 -0.232 0.000 1.358 43 F CB -0.153 38.669 39.000 -0.297 0.000 1.040 43 F HN 0.075 nan 8.300 nan 0.000 0.505 44 M N 0.006 119.440 119.600 -0.276 0.000 2.175 44 M HA -0.142 4.339 4.480 0.003 0.000 0.264 44 M C 2.366 178.512 176.300 -0.257 0.000 1.063 44 M CA 1.326 56.438 55.300 -0.313 0.000 1.119 44 M CB -1.318 31.209 32.600 -0.121 0.000 1.377 44 M HN 0.202 nan 8.290 nan 0.000 0.415 45 R N 0.523 120.920 120.500 -0.172 0.000 2.096 45 R HA -0.208 4.134 4.340 0.003 0.000 0.235 45 R C 2.047 178.253 176.300 -0.157 0.000 1.127 45 R CA 1.878 57.902 56.100 -0.126 0.000 0.968 45 R CB -0.092 30.160 30.300 -0.080 0.000 0.861 45 R HN 0.233 nan 8.270 nan 0.000 0.440 46 E N 0.045 120.109 120.200 -0.228 0.000 2.110 46 E HA -0.123 4.229 4.350 0.003 0.000 0.193 46 E C 1.559 178.014 176.600 -0.241 0.000 0.988 46 E CA 2.284 58.550 56.400 -0.222 0.000 0.804 46 E CB -0.363 29.190 29.700 -0.245 0.000 0.745 46 E HN 0.284 nan 8.360 nan 0.000 0.458 47 T N 0.018 114.296 114.554 -0.459 0.000 2.746 47 T HA -0.103 4.248 4.350 0.003 0.000 0.267 47 T C 1.898 176.589 174.700 -0.015 0.000 1.039 47 T CA 1.389 63.329 62.100 -0.266 0.000 1.142 47 T CB -0.389 68.160 68.868 -0.533 0.000 0.866 47 T HN 0.029 nan 8.240 nan 0.000 0.444 48 V N 1.388 121.250 119.914 -0.087 0.000 2.287 48 V HA -0.185 3.937 4.120 0.003 0.000 0.248 48 V C 2.744 178.828 176.094 -0.017 0.000 1.053 48 V CA 2.072 64.345 62.300 -0.046 0.000 1.027 48 V CB -0.818 30.968 31.823 -0.062 0.000 0.646 48 V HN 0.534 nan 8.190 nan 0.000 0.447 49 S N -1.256 114.437 115.700 -0.011 0.000 2.368 49 S HA -0.275 4.197 4.470 0.003 0.000 0.225 49 S C 1.703 176.353 174.600 0.084 0.000 1.030 49 S CA 1.964 60.173 58.200 0.016 0.000 0.999 49 S CB -0.531 62.671 63.200 0.003 0.000 0.844 49 S HN 0.731 nan 8.310 nan 0.000 0.459 50 W N 1.889 123.138 121.300 -0.084 0.000 2.335 50 W HA -0.051 4.610 4.660 0.003 0.000 0.311 50 W C 1.756 178.278 176.519 0.004 0.000 1.213 50 W CA 1.480 58.798 57.345 -0.045 0.000 1.274 50 W CB -0.739 28.675 29.460 -0.076 0.000 1.148 50 W HN 0.329 nan 8.180 nan 0.000 0.498 51 L N -0.367 120.754 121.223 -0.170 0.000 2.109 51 L HA -0.192 4.150 4.340 0.003 0.000 0.207 51 L C 2.379 179.210 176.870 -0.065 0.000 1.086 51 L CA 1.032 55.691 54.840 -0.301 0.000 0.760 51 L CB -1.187 40.723 42.059 -0.248 0.000 0.910 51 L HN -0.173 nan 8.230 nan 0.000 0.437 52 V N -0.178 119.707 119.914 -0.048 0.000 2.343 52 V HA -0.295 3.827 4.120 0.003 0.000 0.247 52 V C 1.962 178.025 176.094 -0.052 0.000 1.051 52 V CA 1.862 64.134 62.300 -0.048 0.000 1.036 52 V CB -0.493 31.296 31.823 -0.057 0.000 0.654 52 V HN 0.431 nan 8.190 nan 0.000 0.451 53 D N -0.555 119.822 120.400 -0.038 0.000 2.263 53 D HA -0.116 4.526 4.640 0.003 0.000 0.208 53 D C 2.110 178.381 176.300 -0.049 0.000 0.971 53 D CA 0.791 54.776 54.000 -0.025 0.000 0.867 53 D CB -0.117 40.696 40.800 0.023 0.000 0.929 53 D HN 0.412 nan 8.370 nan 0.000 0.492 54 Q N -0.780 118.972 119.800 -0.080 0.000 2.360 54 Q HA 0.220 4.562 4.340 0.003 0.000 0.202 54 Q C 1.178 177.073 176.000 -0.175 0.000 0.915 54 Q CA 0.454 56.210 55.803 -0.079 0.000 0.943 54 Q CB 1.079 29.775 28.738 -0.071 0.000 1.064 54 Q HN 0.326 nan 8.270 nan 0.000 0.511 55 G N 0.205 108.891 108.800 -0.190 0.000 2.159 55 G HA2 -0.253 3.709 3.960 0.003 0.000 0.227 55 G HA3 -0.253 3.709 3.960 0.003 0.000 0.227 55 G C -0.317 174.317 174.900 -0.443 0.000 0.986 55 G CA -0.292 44.622 45.100 -0.311 0.000 0.651 55 G HN 0.269 nan 8.290 nan 0.000 0.523 56 Y N 0.712 120.932 120.300 -0.134 0.000 2.403 56 Y HA 0.716 5.268 4.550 0.003 0.000 0.323 56 Y C 0.837 176.653 175.900 -0.140 0.000 1.226 56 Y CA -0.095 57.931 58.100 -0.123 0.000 1.235 56 Y CB 1.410 39.782 38.460 -0.146 0.000 1.248 56 Y HN 0.392 nan 8.280 nan 0.000 0.489 57 A N 1.016 123.849 122.820 0.023 0.000 2.264 57 A HA 0.885 5.207 4.320 0.003 0.000 0.304 57 A C -0.800 176.752 177.584 -0.053 0.000 1.100 57 A CA -0.082 51.864 52.037 -0.151 0.000 0.839 57 A CB 0.298 19.060 19.000 -0.398 0.000 1.121 57 A HN 0.863 nan 8.150 nan 0.000 0.496 58 A N -0.014 122.739 122.820 -0.111 0.000 2.515 58 A HA 0.662 4.984 4.320 0.003 0.000 0.298 58 A C -1.377 176.204 177.584 -0.005 0.000 1.059 58 A CA -0.407 51.611 52.037 -0.032 0.000 0.698 58 A CB 1.599 20.574 19.000 -0.041 0.000 1.289 58 A HN 1.312 nan 8.150 nan 0.000 0.404 59 V N 0.916 120.862 119.914 0.052 0.000 2.524 59 V HA 0.382 4.504 4.120 0.003 0.000 0.297 59 V C -0.739 175.393 176.094 0.065 0.000 1.035 59 V CA -0.565 61.789 62.300 0.088 0.000 0.867 59 V CB 1.309 33.238 31.823 0.177 0.000 1.004 59 V HN 1.079 nan 8.190 nan 0.000 0.426 60 C N 9.294 128.620 119.300 0.044 0.000 2.258 60 C HA 0.615 5.077 4.460 0.003 0.000 0.321 60 C C -2.200 172.826 174.990 0.059 0.000 1.168 60 C CA -1.913 57.127 59.018 0.038 0.000 1.531 60 C CB 0.520 28.264 27.740 0.006 0.000 2.095 60 C HN 0.717 nan 8.230 nan 0.000 0.449 61 P HA 0.148 nan 4.420 nan 0.000 0.274 61 P C -0.737 176.622 177.300 0.100 0.000 1.231 61 P CA 0.146 63.345 63.100 0.166 0.000 0.790 61 P CB 0.796 32.660 31.700 0.274 0.000 0.951 62 D N 2.095 122.598 120.400 0.172 0.000 2.455 62 D HA 0.065 4.706 4.640 0.003 0.000 0.234 62 D C 1.187 177.514 176.300 0.045 0.000 1.224 62 D CA 0.068 54.141 54.000 0.122 0.000 0.999 62 D CB -0.629 40.284 40.800 0.188 0.000 1.072 62 D HN 0.213 nan 8.370 nan 0.000 0.514 63 L N 2.418 123.615 121.223 -0.043 0.000 2.376 63 L HA -0.127 4.215 4.340 0.003 0.000 0.219 63 L C 0.981 177.961 176.870 0.184 0.000 1.133 63 L CA 0.545 55.368 54.840 -0.027 0.000 0.816 63 L CB -0.272 41.787 42.059 -0.001 0.000 0.933 63 L HN 0.437 nan 8.230 nan 0.000 0.449 64 Y N -0.183 120.206 120.300 0.148 0.000 2.471 64 Y HA 0.146 4.698 4.550 0.003 0.000 0.286 64 Y C 2.211 178.193 175.900 0.136 0.000 1.188 64 Y CA -0.229 57.970 58.100 0.166 0.000 1.286 64 Y CB -0.761 37.768 38.460 0.115 0.000 1.072 64 Y HN 0.069 nan 8.280 nan 0.000 0.517 65 A N 0.042 123.041 122.820 0.299 0.000 2.067 65 A HA -0.147 4.175 4.320 0.003 0.000 0.219 65 A C 2.240 179.994 177.584 0.284 0.000 1.158 65 A CA 0.957 53.179 52.037 0.308 0.000 0.661 65 A CB -0.316 18.913 19.000 0.382 0.000 0.801 65 A HN 0.400 nan 8.150 nan 0.000 0.452 66 R N -0.952 119.612 120.500 0.107 0.000 2.235 66 R HA -0.026 4.315 4.340 0.003 0.000 0.213 66 R C 1.861 178.170 176.300 0.014 0.000 1.059 66 R CA 1.308 57.355 56.100 -0.089 0.000 0.997 66 R CB -0.062 30.061 30.300 -0.294 0.000 0.884 66 R HN 0.675 nan 8.270 nan 0.000 0.462 67 Q N -1.051 118.800 119.800 0.085 0.000 2.548 67 Q HA 0.279 4.621 4.340 0.003 0.000 0.230 67 Q C -0.175 175.850 176.000 0.041 0.000 0.899 67 Q CA 0.446 56.282 55.803 0.054 0.000 0.936 67 Q CB 1.199 29.968 28.738 0.052 0.000 1.114 67 Q HN 0.174 nan 8.270 nan 0.000 0.606 68 A N 1.668 124.526 122.820 0.063 0.000 2.771 68 A HA 0.398 4.720 4.320 0.003 0.000 0.301 68 A C -2.792 174.853 177.584 0.101 0.000 1.194 68 A CA -1.042 51.021 52.037 0.044 0.000 0.837 68 A CB 0.421 19.401 19.000 -0.033 0.000 1.438 68 A HN -0.103 nan 8.150 nan 0.000 0.436 69 P HA 0.312 nan 4.420 nan 0.000 0.265 69 P C 1.241 178.612 177.300 0.119 0.000 1.187 69 P CA 2.195 65.382 63.100 0.145 0.000 0.766 69 P CB 0.765 32.542 31.700 0.129 0.000 0.820 70 G N 1.404 110.283 108.800 0.133 0.000 2.162 70 G HA2 -0.243 3.719 3.960 0.003 0.000 0.260 70 G HA3 -0.243 3.719 3.960 0.003 0.000 0.260 70 G C 0.334 175.300 174.900 0.109 0.000 0.976 70 G CA 0.129 45.293 45.100 0.107 0.000 0.655 70 G HN 0.612 nan 8.290 nan 0.000 0.533 71 T N 1.071 115.708 114.554 0.138 0.000 2.867 71 T HA 0.493 4.845 4.350 0.003 0.000 0.297 71 T C 0.481 175.278 174.700 0.162 0.000 0.989 71 T CA 1.197 63.374 62.100 0.129 0.000 1.159 71 T CB 1.122 70.067 68.868 0.128 0.000 0.928 71 T HN 1.608 nan 8.240 nan 0.000 0.538 72 A N 4.892 127.785 122.820 0.122 0.000 2.599 72 A HA 0.602 4.924 4.320 0.003 0.000 0.281 72 A C -0.640 177.008 177.584 0.106 0.000 1.137 72 A CA -0.683 51.423 52.037 0.117 0.000 0.767 72 A CB 0.567 19.613 19.000 0.077 0.000 1.266 72 A HN 0.763 nan 8.150 nan 0.000 0.420 73 L N 1.266 122.584 121.223 0.158 0.000 2.331 73 L HA 0.494 4.836 4.340 0.003 0.000 0.275 73 L C -0.301 176.611 176.870 0.070 0.000 1.022 73 L CA -0.955 53.975 54.840 0.151 0.000 0.812 73 L CB 1.747 43.962 42.059 0.261 0.000 1.257 73 L HN 0.662 nan 8.230 nan 0.000 0.435 74 D N 3.830 124.231 120.400 0.002 0.000 2.347 74 D HA 0.157 4.799 4.640 0.003 0.000 0.235 74 D C -1.580 174.598 176.300 -0.203 0.000 1.149 74 D CA -2.139 51.799 54.000 -0.103 0.000 0.850 74 D CB 1.465 42.231 40.800 -0.057 0.000 1.061 74 D HN 0.202 nan 8.370 nan 0.000 0.487 75 P HA -0.155 nan 4.420 nan 0.000 0.228 75 P C 0.989 178.128 177.300 -0.269 0.000 1.151 75 P CA 0.771 63.492 63.100 -0.632 0.000 0.770 75 P CB 0.340 31.406 31.700 -1.057 0.000 0.786 76 Q N -0.078 119.613 119.800 -0.182 0.000 2.424 76 Q HA -0.013 4.329 4.340 0.003 0.000 0.204 76 Q C 0.505 176.477 176.000 -0.046 0.000 0.933 76 Q CA 0.131 55.877 55.803 -0.096 0.000 0.929 76 Q CB 0.036 28.722 28.738 -0.088 0.000 1.037 76 Q HN 0.140 nan 8.270 nan 0.000 0.511 77 D N 0.596 120.974 120.400 -0.036 0.000 2.313 77 D HA 0.013 4.655 4.640 0.003 0.000 0.239 77 D C 0.043 176.365 176.300 0.036 0.000 1.142 77 D CA 0.017 54.018 54.000 0.002 0.000 0.847 77 D CB 1.213 42.014 40.800 0.003 0.000 1.082 77 D HN 0.199 nan 8.370 nan 0.000 0.480 78 E N 2.665 122.893 120.200 0.046 0.000 2.085 78 E HA -0.229 4.123 4.350 0.003 0.000 0.194 78 E C 1.765 178.421 176.600 0.092 0.000 0.994 78 E CA 1.287 57.733 56.400 0.076 0.000 0.801 78 E CB 0.255 29.992 29.700 0.063 0.000 0.743 78 E HN 0.455 nan 8.360 nan 0.000 0.453 79 R N 0.772 121.313 120.500 0.069 0.000 2.096 79 R HA -0.119 4.223 4.340 0.003 0.000 0.235 79 R C 2.303 178.652 176.300 0.082 0.000 1.127 79 R CA 1.228 57.370 56.100 0.071 0.000 0.968 79 R CB -0.183 30.147 30.300 0.050 0.000 0.861 79 R HN 0.213 nan 8.270 nan 0.000 0.440 80 Q N 0.034 119.882 119.800 0.079 0.000 2.172 80 Q HA -0.013 4.329 4.340 0.003 0.000 0.200 80 Q C 2.035 178.121 176.000 0.143 0.000 0.964 80 Q CA 0.921 56.780 55.803 0.095 0.000 0.855 80 Q CB 0.069 28.856 28.738 0.081 0.000 0.918 80 Q HN 0.310 nan 8.270 nan 0.000 0.444 81 R N 0.826 121.423 120.500 0.162 0.000 2.081 81 R HA -0.151 4.190 4.340 0.003 0.000 0.235 81 R C 1.996 178.396 176.300 0.166 0.000 1.131 81 R CA 1.380 57.594 56.100 0.190 0.000 0.960 81 R CB -0.133 30.306 30.300 0.232 0.000 0.856 81 R HN 0.339 nan 8.270 nan 0.000 0.436 82 E N 0.400 120.733 120.200 0.221 0.000 2.085 82 E HA -0.263 4.089 4.350 0.003 0.000 0.194 82 E C 2.074 178.780 176.600 0.176 0.000 0.994 82 E CA 1.162 57.711 56.400 0.249 0.000 0.801 82 E CB -0.024 29.772 29.700 0.160 0.000 0.743 82 E HN 0.126 nan 8.360 nan 0.000 0.453 83 Q N 0.701 120.564 119.800 0.105 0.000 2.124 83 Q HA -0.124 4.218 4.340 0.003 0.000 0.202 83 Q C 1.923 177.934 176.000 0.018 0.000 0.977 83 Q CA 1.836 57.672 55.803 0.055 0.000 0.850 83 Q CB -0.413 28.344 28.738 0.033 0.000 0.901 83 Q HN 0.272 nan 8.270 nan 0.000 0.429 84 A N -0.783 122.025 122.820 -0.020 0.000 1.877 84 A HA -0.186 4.136 4.320 0.003 0.000 0.216 84 A C 1.870 179.420 177.584 -0.056 0.000 1.186 84 A CA 1.583 53.522 52.037 -0.163 0.000 0.620 84 A CB -0.998 17.716 19.000 -0.475 0.000 0.822 84 A HN 0.501 nan 8.150 nan 0.000 0.443 85 Y N -0.028 120.337 120.300 0.109 0.000 2.224 85 Y HA -0.149 4.403 4.550 0.003 0.000 0.289 85 Y C 2.378 178.385 175.900 0.178 0.000 1.146 85 Y CA 1.615 59.850 58.100 0.226 0.000 1.182 85 Y CB -0.317 38.265 38.460 0.203 0.000 0.983 85 Y HN 0.356 nan 8.280 nan 0.000 0.524 86 K N 0.404 120.952 120.400 0.247 0.000 2.057 86 K HA -0.140 4.182 4.320 0.003 0.000 0.206 86 K C 1.866 178.540 176.600 0.124 0.000 1.050 86 K CA 1.182 57.557 56.287 0.146 0.000 0.935 86 K CB -0.342 32.212 32.500 0.090 0.000 0.715 86 K HN 0.282 nan 8.250 nan 0.000 0.439 87 L N -0.306 120.959 121.223 0.069 0.000 2.083 87 L HA -0.176 4.165 4.340 0.003 0.000 0.209 87 L C 2.369 179.419 176.870 0.300 0.000 1.083 87 L CA 0.891 55.736 54.840 0.009 0.000 0.752 87 L CB -0.500 41.288 42.059 -0.452 0.000 0.899 87 L HN 0.431 nan 8.230 nan 0.000 0.433 88 W N 1.306 122.681 121.300 0.125 0.000 2.358 88 W HA -0.227 4.435 4.660 0.002 0.000 0.303 88 W C 2.590 179.227 176.519 0.196 0.000 1.208 88 W CA 1.588 59.031 57.345 0.163 0.000 1.274 88 W CB -0.452 29.059 29.460 0.086 0.000 1.138 88 W HN 0.155 nan 8.180 nan 0.000 0.515 89 Q N 0.698 120.614 119.800 0.192 0.000 2.170 89 Q HA -0.073 4.269 4.340 0.003 0.000 0.203 89 Q C 1.977 178.022 176.000 0.074 0.000 0.976 89 Q CA 2.388 58.186 55.803 -0.009 0.000 0.858 89 Q CB -0.762 27.969 28.738 -0.011 0.000 0.907 89 Q HN 0.194 nan 8.270 nan 0.000 0.433 90 A N -1.020 121.891 122.820 0.152 0.000 2.251 90 A HA 0.148 4.470 4.320 0.003 0.000 0.209 90 A C 0.179 177.885 177.584 0.204 0.000 1.187 90 A CA -0.500 51.616 52.037 0.131 0.000 0.823 90 A CB -0.480 18.577 19.000 0.095 0.000 0.846 90 A HN 0.390 nan 8.150 nan 0.000 0.486 91 F N 1.372 121.417 119.950 0.159 0.000 2.495 91 F HA 0.281 4.809 4.527 0.002 0.000 0.365 91 F C 0.172 176.048 175.800 0.125 0.000 1.090 91 F CA -0.911 57.207 58.000 0.197 0.000 1.235 91 F CB 0.570 39.775 39.000 0.341 0.000 1.119 91 F HN 0.108 nan 8.300 nan 0.000 0.562 92 D N 7.360 127.451 120.400 -0.514 0.000 2.393 92 D HA 0.054 4.695 4.640 0.003 0.000 0.232 92 D C 1.086 177.071 176.300 -0.526 0.000 1.192 92 D CA -0.174 53.597 54.000 -0.382 0.000 0.882 92 D CB 0.690 41.300 40.800 -0.317 0.000 1.038 92 D HN 0.538 nan 8.370 nan 0.000 0.499 93 M N 2.397 121.926 119.600 -0.119 0.000 2.108 93 M HA -0.149 4.333 4.480 0.003 0.000 0.261 93 M C 1.774 178.081 176.300 0.012 0.000 1.066 93 M CA 1.292 56.638 55.300 0.076 0.000 1.107 93 M CB -0.703 32.019 32.600 0.202 0.000 1.356 93 M HN 0.573 nan 8.290 nan 0.000 0.406 94 E N 0.067 120.254 120.200 -0.020 0.000 2.077 94 E HA -0.142 4.209 4.350 0.003 0.000 0.193 94 E C 1.937 178.518 176.600 -0.032 0.000 0.989 94 E CA 1.328 57.726 56.400 -0.003 0.000 0.800 94 E CB 0.093 29.790 29.700 -0.006 0.000 0.746 94 E HN 0.444 nan 8.360 nan 0.000 0.452 95 A N 0.596 123.346 122.820 -0.117 0.000 1.969 95 A HA -0.031 4.291 4.320 0.003 0.000 0.218 95 A C 2.351 179.851 177.584 -0.141 0.000 1.169 95 A CA 1.431 53.388 52.037 -0.132 0.000 0.635 95 A CB -0.930 17.945 19.000 -0.208 0.000 0.810 95 A HN 0.442 nan 8.150 nan 0.000 0.445 96 G N -0.410 108.270 108.800 -0.199 0.000 2.418 96 G HA2 -0.119 3.843 3.960 0.003 0.000 0.217 96 G HA3 -0.119 3.843 3.960 0.003 0.000 0.217 96 G C 1.504 176.452 174.900 0.079 0.000 1.158 96 G CA 1.212 46.309 45.100 -0.006 0.000 0.771 96 G HN 0.292 nan 8.290 nan 0.000 0.545 97 V N 1.536 121.511 119.914 0.101 0.000 2.343 97 V HA -0.091 4.031 4.120 0.003 0.000 0.247 97 V C 3.127 179.320 176.094 0.165 0.000 1.051 97 V CA 2.094 64.485 62.300 0.152 0.000 1.036 97 V CB -0.993 30.918 31.823 0.146 0.000 0.654 97 V HN 0.446 nan 8.190 nan 0.000 0.451 98 G N -0.622 108.242 108.800 0.108 0.000 2.408 98 G HA2 -0.227 3.735 3.960 0.003 0.000 0.217 98 G HA3 -0.227 3.735 3.960 0.003 0.000 0.217 98 G C 1.228 176.185 174.900 0.095 0.000 1.150 98 G CA 0.935 46.093 45.100 0.096 0.000 0.776 98 G HN 0.502 nan 8.290 nan 0.000 0.542 99 D N 0.492 120.915 120.400 0.039 0.000 2.117 99 D HA -0.036 4.606 4.640 0.003 0.000 0.198 99 D C 2.634 178.979 176.300 0.074 0.000 0.982 99 D CA 0.371 54.349 54.000 -0.037 0.000 0.828 99 D CB -0.239 40.270 40.800 -0.486 0.000 0.967 99 D HN 0.281 nan 8.370 nan 0.000 0.464 100 L N 0.791 122.054 121.223 0.066 0.000 2.083 100 L HA -0.144 4.198 4.340 0.003 0.000 0.209 100 L C 2.456 179.406 176.870 0.133 0.000 1.083 100 L CA 1.103 56.015 54.840 0.120 0.000 0.752 100 L CB -0.335 41.804 42.059 0.134 0.000 0.899 100 L HN 0.067 nan 8.230 nan 0.000 0.433 101 E N 0.552 120.804 120.200 0.087 0.000 2.110 101 E HA -0.245 4.107 4.350 0.003 0.000 0.193 101 E C 2.165 178.723 176.600 -0.070 0.000 0.988 101 E CA 1.180 57.487 56.400 -0.155 0.000 0.804 101 E CB 0.044 29.348 29.700 -0.659 0.000 0.745 101 E HN 0.464 nan 8.360 nan 0.000 0.458 102 A N 1.163 124.026 122.820 0.072 0.000 1.930 102 A HA 0.003 4.325 4.320 0.003 0.000 0.217 102 A C 2.376 180.058 177.584 0.162 0.000 1.175 102 A CA 1.534 53.657 52.037 0.142 0.000 0.627 102 A CB -0.600 18.556 19.000 0.259 0.000 0.815 102 A HN 0.409 nan 8.150 nan 0.000 0.443 103 A N -0.204 122.748 122.820 0.219 0.000 1.969 103 A HA -0.000 4.321 4.320 0.003 0.000 0.218 103 A C 2.057 179.742 177.584 0.168 0.000 1.169 103 A CA 1.329 53.473 52.037 0.179 0.000 0.635 103 A CB -0.538 18.590 19.000 0.214 0.000 0.810 103 A HN 0.482 nan 8.150 nan 0.000 0.445 104 I N -0.884 119.760 120.570 0.123 0.000 2.252 104 I HA -0.250 3.922 4.170 0.003 0.000 0.245 104 I C 2.762 178.917 176.117 0.063 0.000 1.102 104 I CA 1.171 62.527 61.300 0.093 0.000 1.385 104 I CB -0.267 37.785 38.000 0.087 0.000 1.064 104 I HN 0.278 nan 8.210 nan 0.000 0.414 105 R N -0.308 120.227 120.500 0.057 0.000 2.081 105 R HA -0.222 4.120 4.340 0.003 0.000 0.235 105 R C 2.413 178.719 176.300 0.010 0.000 1.131 105 R CA 1.842 57.979 56.100 0.062 0.000 0.960 105 R CB -0.643 29.705 30.300 0.081 0.000 0.856 105 R HN 0.356 nan 8.270 nan 0.000 0.436 106 Y N 1.243 121.460 120.300 -0.138 0.000 2.165 106 Y HA -0.260 4.292 4.550 0.003 0.000 0.286 106 Y C 2.188 177.816 175.900 -0.453 0.000 1.155 106 Y CA 1.600 59.501 58.100 -0.333 0.000 1.164 106 Y CB -0.259 38.108 38.460 -0.155 0.000 0.978 106 Y HN 0.065 nan 8.280 nan 0.000 0.513 107 A N 0.551 123.355 122.820 -0.026 0.000 2.172 107 A HA -0.116 4.205 4.320 0.003 0.000 0.216 107 A C 2.097 179.584 177.584 -0.162 0.000 1.154 107 A CA 1.081 53.090 52.037 -0.048 0.000 0.701 107 A CB -0.474 18.593 19.000 0.112 0.000 0.789 107 A HN 0.466 nan 8.150 nan 0.000 0.465 108 R N -0.218 120.159 120.500 -0.204 0.000 2.236 108 R HA -0.032 4.309 4.340 0.003 0.000 0.208 108 R C 0.412 176.636 176.300 -0.126 0.000 1.036 108 R CA 1.298 57.334 56.100 -0.107 0.000 1.001 108 R CB -0.198 30.108 30.300 0.010 0.000 0.896 108 R HN 0.969 nan 8.270 nan 0.000 0.464 109 H N -1.551 117.393 119.070 -0.209 0.000 2.924 109 H HA 0.321 4.879 4.556 0.003 0.000 0.229 109 H C -0.489 174.615 175.328 -0.372 0.000 1.345 109 H CA -0.558 55.345 56.048 -0.242 0.000 1.044 109 H CB 0.421 30.077 29.762 -0.176 0.000 2.221 109 H HN -0.192 nan 8.280 nan 0.000 0.574 110 Q N 1.264 120.715 119.800 -0.583 0.000 2.249 110 Q HA 0.245 4.586 4.340 0.003 0.000 0.226 110 Q C -1.554 174.084 176.000 -0.604 0.000 0.983 110 Q CA -2.143 53.206 55.803 -0.758 0.000 0.930 110 Q CB 1.454 29.364 28.738 -1.379 0.000 1.193 110 Q HN 0.182 nan 8.270 nan 0.000 0.508 111 P HA -0.143 nan 4.420 nan 0.000 0.218 111 P C 0.659 177.845 177.300 -0.190 0.000 1.148 111 P CA 1.495 64.441 63.100 -0.257 0.000 0.822 111 P CB -0.049 31.572 31.700 -0.131 0.000 0.784 112 Y N -2.953 117.313 120.300 -0.056 0.000 2.490 112 Y HA 0.387 4.939 4.550 0.003 0.000 0.281 112 Y C 0.426 176.297 175.900 -0.049 0.000 1.174 112 Y CA -0.959 57.114 58.100 -0.046 0.000 1.295 112 Y CB -1.274 37.164 38.460 -0.037 0.000 1.062 112 Y HN -0.285 nan 8.280 nan 0.000 0.522 113 S N 2.887 118.506 115.700 -0.134 0.000 2.545 113 S HA 0.030 4.502 4.470 0.003 0.000 0.275 113 S C 0.989 175.580 174.600 -0.015 0.000 1.299 113 S CA -0.373 57.808 58.200 -0.031 0.000 1.048 113 S CB 0.438 63.540 63.200 -0.163 0.000 0.938 113 S HN 0.687 nan 8.310 nan 0.000 0.496 114 N N 1.645 120.354 118.700 0.015 0.000 2.336 114 N HA 0.116 4.858 4.740 0.003 0.000 0.189 114 N C 1.020 176.525 175.510 -0.008 0.000 1.113 114 N CA 0.715 53.764 53.050 -0.002 0.000 0.858 114 N CB 0.082 38.568 38.487 -0.003 0.000 0.970 114 N HN 0.862 nan 8.380 nan 0.000 0.471 115 G N -0.310 108.485 108.800 -0.008 0.000 2.234 115 G HA2 -0.228 3.734 3.960 0.003 0.000 0.235 115 G HA3 -0.228 3.734 3.960 0.003 0.000 0.235 115 G C -0.256 174.642 174.900 -0.004 0.000 0.997 115 G CA 0.012 45.107 45.100 -0.008 0.000 0.623 115 G HN 0.357 nan 8.290 nan 0.000 0.514 116 K N 0.441 120.843 120.400 0.004 0.000 2.110 116 K HA 0.773 5.095 4.320 0.003 0.000 0.263 116 K C -0.322 176.291 176.600 0.022 0.000 0.975 116 K CA -0.578 55.709 56.287 0.001 0.000 0.895 116 K CB 2.495 34.995 32.500 0.001 0.000 1.060 116 K HN 0.276 nan 8.250 nan 0.000 0.448 117 V N 0.842 120.761 119.914 0.008 0.000 2.686 117 V HA 0.565 4.686 4.120 0.003 0.000 0.306 117 V C 0.260 176.359 176.094 0.008 0.000 1.065 117 V CA -0.964 61.352 62.300 0.026 0.000 0.894 117 V CB 2.132 33.974 31.823 0.032 0.000 1.004 117 V HN 0.919 nan 8.190 nan 0.000 0.424 118 G N 3.126 111.933 108.800 0.010 0.000 2.644 118 G HA2 0.789 4.751 3.960 0.003 0.000 0.307 118 G HA3 0.789 4.751 3.960 0.003 0.000 0.307 118 G C -1.678 173.229 174.900 0.012 0.000 1.250 118 G CA -0.628 44.468 45.100 -0.006 0.000 0.996 118 G HN 0.560 nan 8.290 nan 0.000 0.489 119 L N 0.307 121.542 121.223 0.020 0.000 2.436 119 L HA 0.749 5.091 4.340 0.003 0.000 0.268 119 L C -1.427 175.447 176.870 0.007 0.000 0.974 119 L CA -0.719 54.138 54.840 0.028 0.000 0.826 119 L CB 1.525 43.616 42.059 0.053 0.000 1.291 119 L HN 0.321 nan 8.230 nan 0.000 0.406 120 V N 3.971 123.889 119.914 0.007 0.000 2.531 120 V HA 0.876 4.998 4.120 0.003 0.000 0.301 120 V C 0.339 176.402 176.094 -0.051 0.000 1.034 120 V CA -0.312 61.976 62.300 -0.020 0.000 0.865 120 V CB 1.739 33.601 31.823 0.064 0.000 0.995 120 V HN 0.969 nan 8.190 nan 0.000 0.424 121 G N 2.887 111.583 108.800 -0.173 0.000 2.563 121 G HA2 0.701 4.662 3.960 0.003 0.000 0.302 121 G HA3 0.701 4.662 3.960 0.003 0.000 0.302 121 G C -2.074 172.597 174.900 -0.382 0.000 1.301 121 G CA -0.500 44.518 45.100 -0.136 0.000 0.965 121 G HN 0.440 nan 8.290 nan 0.000 0.480 122 Y N 1.163 121.438 120.300 -0.042 0.000 2.326 122 Y HA 0.527 5.079 4.550 0.003 0.000 0.331 122 Y C 1.141 176.999 175.900 -0.071 0.000 0.962 122 Y CA 0.431 58.471 58.100 -0.100 0.000 1.167 122 Y CB 2.089 40.538 38.460 -0.019 0.000 1.148 122 Y HN 0.910 nan 8.280 nan 0.000 0.463 123 S N 1.514 117.244 115.700 0.049 0.000 4.157 123 S HA -0.370 4.101 4.470 0.003 0.000 0.552 123 S C 1.459 176.009 174.600 -0.084 0.000 1.867 123 S CA 2.022 60.259 58.200 0.061 0.000 4.248 123 S CB -1.277 61.996 63.200 0.123 0.000 0.222 123 S HN 0.887 nan 8.310 nan 0.000 0.457 124 L N 2.816 123.863 121.223 -0.293 0.000 2.043 124 L HA 0.108 4.450 4.340 0.003 0.000 0.212 124 L C 2.372 179.170 176.870 -0.120 0.000 1.075 124 L CA 3.244 57.900 54.840 -0.307 0.000 0.752 124 L CB -1.309 40.360 42.059 -0.651 0.000 0.891 124 L HN 0.685 nan 8.230 nan 0.000 0.432 125 G N -1.454 107.285 108.800 -0.102 0.000 2.448 125 G HA2 -0.098 3.863 3.960 0.003 0.000 0.218 125 G HA3 -0.098 3.863 3.960 0.003 0.000 0.218 125 G C 1.445 176.361 174.900 0.027 0.000 1.135 125 G CA 0.456 45.541 45.100 -0.025 0.000 0.784 125 G HN 0.629 nan 8.290 nan 0.000 0.543 126 G N 0.915 109.730 108.800 0.025 0.000 2.403 126 G HA2 0.143 4.105 3.960 0.003 0.000 0.216 126 G HA3 0.143 4.105 3.960 0.003 0.000 0.216 126 G C 1.977 177.025 174.900 0.246 0.000 1.154 126 G CA 1.305 46.468 45.100 0.105 0.000 0.784 126 G HN 0.536 nan 8.290 nan 0.000 0.538 127 A N 0.805 123.733 122.820 0.181 0.000 1.877 127 A HA 0.092 4.413 4.320 0.003 0.000 0.216 127 A C 2.399 180.136 177.584 0.255 0.000 1.186 127 A CA 1.182 53.353 52.037 0.223 0.000 0.620 127 A CB -0.465 18.653 19.000 0.197 0.000 0.822 127 A HN 0.332 nan 8.150 nan 0.000 0.443 128 L N -0.745 120.594 121.223 0.193 0.000 2.083 128 L HA -0.203 4.138 4.340 0.003 0.000 0.209 128 L C 3.069 180.049 176.870 0.182 0.000 1.083 128 L CA 0.957 55.906 54.840 0.182 0.000 0.752 128 L CB -0.504 41.640 42.059 0.142 0.000 0.899 128 L HN 0.455 nan 8.230 nan 0.000 0.433 129 A N -0.255 122.686 122.820 0.202 0.000 1.933 129 A HA -0.267 4.055 4.320 0.003 0.000 0.218 129 A C 2.152 179.923 177.584 0.313 0.000 1.175 129 A CA 1.524 53.681 52.037 0.201 0.000 0.628 129 A CB -0.754 18.328 19.000 0.138 0.000 0.814 129 A HN 0.403 nan 8.150 nan 0.000 0.444 130 F N 0.600 120.739 119.950 0.316 0.000 2.146 130 F HA -0.078 4.451 4.527 0.003 0.000 0.298 130 F C 1.877 177.730 175.800 0.087 0.000 1.096 130 F CA 1.459 59.600 58.000 0.235 0.000 1.275 130 F CB -0.308 38.703 39.000 0.018 0.000 1.008 130 F HN 0.134 nan 8.300 nan 0.000 0.480 131 L N -0.788 120.455 121.223 0.033 0.000 2.046 131 L HA -0.224 4.118 4.340 0.003 0.000 0.208 131 L C 2.384 179.148 176.870 -0.177 0.000 1.077 131 L CA 1.035 55.814 54.840 -0.102 0.000 0.747 131 L CB -0.994 41.096 42.059 0.051 0.000 0.896 131 L HN -0.008 nan 8.230 nan 0.000 0.432 132 V N 0.173 120.041 119.914 -0.077 0.000 2.343 132 V HA -0.285 3.837 4.120 0.003 0.000 0.247 132 V C 2.765 178.726 176.094 -0.222 0.000 1.051 132 V CA 1.787 64.013 62.300 -0.124 0.000 1.036 132 V CB -0.842 31.020 31.823 0.065 0.000 0.654 132 V HN 0.486 nan 8.190 nan 0.000 0.451 133 A N 0.639 123.368 122.820 -0.153 0.000 1.972 133 A HA -0.205 4.116 4.320 0.003 0.000 0.219 133 A C 2.510 179.926 177.584 -0.281 0.000 1.169 133 A CA 2.124 54.071 52.037 -0.149 0.000 0.635 133 A CB -0.689 18.274 19.000 -0.061 0.000 0.810 133 A HN 0.699 nan 8.150 nan 0.000 0.446 134 S N -0.845 114.592 115.700 -0.439 0.000 2.474 134 S HA -0.060 4.412 4.470 0.003 0.000 0.235 134 S C 1.532 175.938 174.600 -0.323 0.000 0.997 134 S CA 1.157 59.108 58.200 -0.415 0.000 0.949 134 S CB -0.076 62.829 63.200 -0.491 0.000 0.766 134 S HN 0.433 nan 8.310 nan 0.000 0.517 135 K N 0.665 120.808 120.400 -0.428 0.000 2.356 135 K HA 0.291 4.612 4.320 0.003 0.000 0.195 135 K C 1.462 177.816 176.600 -0.410 0.000 1.037 135 K CA 0.677 56.638 56.287 -0.544 0.000 1.014 135 K CB -0.560 31.199 32.500 -1.236 0.000 0.815 135 K HN 0.579 nan 8.250 nan 0.000 0.507 136 G N 1.523 110.170 108.800 -0.254 0.000 2.137 136 G HA2 -0.278 3.683 3.960 0.003 0.000 0.237 136 G HA3 -0.278 3.683 3.960 0.003 0.000 0.237 136 G C 0.435 175.392 174.900 0.095 0.000 1.002 136 G CA 0.255 45.375 45.100 0.034 0.000 0.702 136 G HN 0.172 nan 8.290 nan 0.000 0.515 137 Y N -0.328 119.987 120.300 0.024 0.000 2.373 137 Y HA 0.265 4.817 4.550 0.003 0.000 0.293 137 Y C 1.933 177.815 175.900 -0.030 0.000 1.129 137 Y CA 0.537 58.641 58.100 0.006 0.000 1.226 137 Y CB -0.488 37.985 38.460 0.021 0.000 1.000 137 Y HN 0.656 nan 8.280 nan 0.000 0.549 138 V N -3.492 116.481 119.914 0.098 0.000 2.960 138 V HA 0.418 4.540 4.120 0.003 0.000 0.315 138 V C 0.579 176.594 176.094 -0.133 0.000 1.087 138 V CA -1.040 61.264 62.300 0.007 0.000 0.982 138 V CB 2.037 33.887 31.823 0.044 0.000 1.039 138 V HN -0.133 nan 8.190 nan 0.000 0.437 139 D N 0.703 121.016 120.400 -0.145 0.000 2.149 139 D HA 0.046 4.688 4.640 0.003 0.000 0.201 139 D C 0.646 176.868 176.300 -0.129 0.000 0.972 139 D CA 1.421 55.289 54.000 -0.220 0.000 0.835 139 D CB 0.240 40.950 40.800 -0.150 0.000 0.966 139 D HN 0.535 nan 8.370 nan 0.000 0.476 140 R N -0.554 119.904 120.500 -0.071 0.000 2.626 140 R HA 0.701 5.043 4.340 0.003 0.000 0.274 140 R C -1.274 175.087 176.300 0.102 0.000 1.031 140 R CA -0.592 55.491 56.100 -0.029 0.000 0.898 140 R CB 2.703 32.847 30.300 -0.260 0.000 1.222 140 R HN -0.053 nan 8.270 nan 0.000 0.455 141 A N 1.862 124.810 122.820 0.214 0.000 2.435 141 A HA 0.780 5.102 4.320 0.003 0.000 0.304 141 A C -1.116 176.427 177.584 -0.068 0.000 1.064 141 A CA -0.639 51.447 52.037 0.082 0.000 0.727 141 A CB 1.965 20.996 19.000 0.051 0.000 1.284 141 A HN 0.324 nan 8.150 nan 0.000 0.415 142 V N 0.710 120.492 119.914 -0.221 0.000 2.686 142 V HA 0.766 4.888 4.120 0.003 0.000 0.306 142 V C 0.368 176.146 176.094 -0.526 0.000 1.065 142 V CA -0.102 61.894 62.300 -0.507 0.000 0.894 142 V CB 2.152 33.816 31.823 -0.265 0.000 1.004 142 V HN 1.357 nan 8.190 nan 0.000 0.424 143 G N 2.553 110.845 108.800 -0.847 0.000 2.609 143 G HA2 0.629 4.590 3.960 0.003 0.000 0.308 143 G HA3 0.629 4.590 3.960 0.003 0.000 0.308 143 G C -1.718 172.941 174.900 -0.402 0.000 1.369 143 G CA -0.371 44.480 45.100 -0.416 0.000 0.958 143 G HN 0.446 nan 8.290 nan 0.000 0.499 144 Y N 1.876 121.803 120.300 -0.622 0.000 2.335 144 Y HA 0.320 4.872 4.550 0.003 0.000 0.339 144 Y C 0.330 175.657 175.900 -0.955 0.000 0.987 144 Y CA -0.687 56.853 58.100 -0.934 0.000 1.140 144 Y CB 0.873 38.413 38.460 -1.535 0.000 1.173 144 Y HN 0.739 nan 8.280 nan 0.000 0.486 145 Y N 0.093 120.422 120.300 0.049 0.000 3.054 145 Y HA -0.247 4.305 4.550 0.003 0.000 0.210 145 Y C 0.838 176.792 175.900 0.091 0.000 1.212 145 Y CA -0.260 57.879 58.100 0.065 0.000 1.118 145 Y CB -2.086 36.324 38.460 -0.082 0.000 1.292 145 Y HN 0.722 nan 8.280 nan 0.000 0.533 146 G N 0.019 108.909 108.800 0.151 0.000 2.432 146 G HA2 0.373 4.335 3.960 0.003 0.000 0.239 146 G HA3 0.373 4.335 3.960 0.003 0.000 0.239 146 G C -0.214 174.764 174.900 0.130 0.000 1.291 146 G CA -0.077 45.108 45.100 0.140 0.000 0.863 146 G HN 0.426 nan 8.290 nan 0.000 0.560 147 V N 2.088 122.066 119.914 0.106 0.000 2.472 147 V HA 0.682 4.804 4.120 0.003 0.000 0.290 147 V C 1.226 177.411 176.094 0.152 0.000 1.037 147 V CA 0.795 63.164 62.300 0.116 0.000 0.908 147 V CB 1.004 32.857 31.823 0.050 0.000 0.985 147 V HN 1.713 nan 8.190 nan 0.000 0.454 148 G N 3.446 112.330 108.800 0.140 0.000 2.143 148 G HA2 -0.226 3.736 3.960 0.003 0.000 0.249 148 G HA3 -0.226 3.736 3.960 0.003 0.000 0.249 148 G C 0.579 175.505 174.900 0.042 0.000 0.981 148 G CA 0.388 45.554 45.100 0.109 0.000 0.665 148 G HN 0.637 nan 8.290 nan 0.000 0.528 149 L N 0.845 122.049 121.223 -0.031 0.000 2.275 149 L HA -0.025 4.316 4.340 0.003 0.000 0.215 149 L C 2.791 179.566 176.870 -0.159 0.000 1.119 149 L CA 1.616 56.351 54.840 -0.176 0.000 0.790 149 L CB -0.263 41.557 42.059 -0.398 0.000 0.919 149 L HN 0.575 nan 8.230 nan 0.000 0.443 150 E N 0.947 121.095 120.200 -0.087 0.000 2.478 150 E HA -0.192 4.160 4.350 0.003 0.000 0.198 150 E C 1.103 177.695 176.600 -0.014 0.000 1.046 150 E CA 0.867 57.229 56.400 -0.064 0.000 0.870 150 E CB -0.070 29.609 29.700 -0.035 0.000 0.818 150 E HN 0.464 nan 8.360 nan 0.000 0.527 151 K N 0.040 120.447 120.400 0.011 0.000 2.372 151 K HA 0.139 4.461 4.320 0.003 0.000 0.200 151 K C 0.706 177.345 176.600 0.065 0.000 1.022 151 K CA -0.036 56.274 56.287 0.038 0.000 1.125 151 K CB 0.626 33.155 32.500 0.048 0.000 0.855 151 K HN -0.022 nan 8.250 nan 0.000 0.524 152 Q N 0.290 120.135 119.800 0.076 0.000 2.135 152 Q HA 0.207 4.549 4.340 0.003 0.000 0.222 152 Q C 1.250 177.384 176.000 0.224 0.000 0.808 152 Q CA 0.033 55.943 55.803 0.177 0.000 1.049 152 Q CB 0.707 29.625 28.738 0.300 0.000 1.168 152 Q HN 0.282 nan 8.270 nan 0.000 0.483 153 L N 1.310 122.609 121.223 0.126 0.000 2.376 153 L HA -0.127 4.215 4.340 0.003 0.000 0.219 153 L C 1.864 178.824 176.870 0.150 0.000 1.133 153 L CA 0.815 55.744 54.840 0.149 0.000 0.816 153 L CB -0.350 41.763 42.059 0.089 0.000 0.933 153 L HN 0.289 nan 8.230 nan 0.000 0.449 154 N N 0.670 119.440 118.700 0.117 0.000 2.520 154 N HA -0.201 4.541 4.740 0.003 0.000 0.185 154 N C 1.265 176.827 175.510 0.086 0.000 1.068 154 N CA 0.938 54.039 53.050 0.084 0.000 0.911 154 N CB -0.152 38.370 38.487 0.058 0.000 0.961 154 N HN 0.375 nan 8.380 nan 0.000 0.446 155 K N 0.231 120.713 120.400 0.137 0.000 2.426 155 K HA 0.160 4.481 4.320 0.003 0.000 0.193 155 K C 1.653 178.281 176.600 0.045 0.000 1.028 155 K CA -0.097 56.227 56.287 0.063 0.000 1.047 155 K CB 0.386 32.903 32.500 0.028 0.000 0.821 155 K HN -0.063 nan 8.250 nan 0.000 0.513 156 V N 2.439 122.447 119.914 0.158 0.000 2.278 156 V HA -0.224 3.898 4.120 0.003 0.000 0.251 156 V C -0.988 175.100 176.094 -0.011 0.000 1.062 156 V CA 1.990 64.343 62.300 0.088 0.000 1.038 156 V CB -1.045 30.837 31.823 0.097 0.000 0.646 156 V HN 0.263 nan 8.190 nan 0.000 0.447 157 P HA -0.106 nan 4.420 nan 0.000 0.230 157 P C 1.205 178.469 177.300 -0.059 0.000 1.158 157 P CA 1.078 64.161 63.100 -0.029 0.000 0.769 157 P CB -0.053 31.639 31.700 -0.013 0.000 0.807 158 E N -0.676 119.476 120.200 -0.080 0.000 2.435 158 E HA 0.040 4.392 4.350 0.003 0.000 0.195 158 E C 0.206 176.718 176.600 -0.148 0.000 1.029 158 E CA -0.018 56.316 56.400 -0.111 0.000 0.865 158 E CB 0.071 29.696 29.700 -0.125 0.000 0.833 158 E HN 0.049 nan 8.360 nan 0.000 0.510 159 V N 2.227 122.045 119.914 -0.159 0.000 2.439 159 V HA 0.003 4.125 4.120 0.003 0.000 0.271 159 V C 0.784 176.796 176.094 -0.137 0.000 1.040 159 V CA 0.706 62.909 62.300 -0.162 0.000 1.002 159 V CB 0.912 32.637 31.823 -0.162 0.000 1.000 159 V HN 0.134 nan 8.190 nan 0.000 0.477 160 K N 3.323 123.619 120.400 -0.173 0.000 2.447 160 K HA 0.311 4.632 4.320 0.003 0.000 0.205 160 K C -0.068 176.204 176.600 -0.546 0.000 1.059 160 K CA -0.229 55.876 56.287 -0.304 0.000 1.065 160 K CB 0.492 32.797 32.500 -0.325 0.000 0.885 160 K HN 0.697 nan 8.250 nan 0.000 0.545 161 H N -0.051 119.000 119.070 -0.031 0.000 2.928 161 H HA 0.308 4.866 4.556 0.003 0.000 0.371 161 H C -2.746 172.592 175.328 0.017 0.000 1.186 161 H CA -2.367 53.671 56.048 -0.016 0.000 1.134 161 H CB 1.688 31.437 29.762 -0.021 0.000 1.824 161 H HN -0.209 nan 8.280 nan 0.000 0.554 162 P HA 0.262 nan 4.420 nan 0.000 0.269 162 P C -1.111 176.402 177.300 0.355 0.000 1.209 162 P CA -0.048 63.184 63.100 0.221 0.000 0.776 162 P CB 0.619 32.410 31.700 0.151 0.000 0.876 163 A N 2.702 125.720 122.820 0.329 0.000 2.459 163 A HA 0.620 4.942 4.320 0.003 0.000 0.296 163 A C -1.731 175.779 177.584 -0.123 0.000 1.039 163 A CA -0.535 51.602 52.037 0.167 0.000 0.698 163 A CB 0.938 20.090 19.000 0.253 0.000 1.261 163 A HN 0.496 nan 8.150 nan 0.000 0.405 164 L N 2.058 122.843 121.223 -0.731 0.000 2.341 164 L HA 0.938 5.280 4.340 0.003 0.000 0.278 164 L C -1.834 174.292 176.870 -1.240 0.000 1.005 164 L CA -0.520 53.745 54.840 -0.958 0.000 0.818 164 L CB 0.915 42.033 42.059 -1.568 0.000 1.259 164 L HN 0.516 nan 8.230 nan 0.000 0.418 165 F N 3.595 123.244 119.950 -0.501 0.000 2.518 165 F HA 0.505 5.034 4.527 0.003 0.000 0.323 165 F C -0.224 175.253 175.800 -0.539 0.000 1.129 165 F CA -0.558 57.169 58.000 -0.455 0.000 0.920 165 F CB 1.535 40.432 39.000 -0.171 0.000 1.160 165 F HN 0.404 nan 8.300 nan 0.000 0.440 166 H N 4.900 123.847 119.070 -0.205 0.000 2.504 166 H HA 0.514 5.072 4.556 0.003 0.000 0.322 166 H C -0.538 174.845 175.328 0.092 0.000 1.055 166 H CA -0.533 55.522 56.048 0.011 0.000 1.231 166 H CB 1.582 31.162 29.762 -0.304 0.000 1.417 166 H HN 0.388 nan 8.280 nan 0.000 0.472 167 M N 1.611 121.359 119.600 0.246 0.000 2.465 167 M HA 0.299 4.780 4.480 0.003 0.000 0.316 167 M C 0.769 177.361 176.300 0.486 0.000 1.121 167 M CA -0.827 54.572 55.300 0.165 0.000 0.934 167 M CB 2.046 34.243 32.600 -0.671 0.000 1.692 167 M HN 0.649 nan 8.290 nan 0.000 0.444 168 G N 0.593 109.740 108.800 0.578 0.000 2.370 168 G HA2 0.450 4.412 3.960 0.003 0.000 0.272 168 G HA3 0.450 4.412 3.960 0.003 0.000 0.272 168 G C 0.805 175.944 174.900 0.399 0.000 1.208 168 G CA -0.388 44.987 45.100 0.458 0.000 0.856 168 G HN 0.963 nan 8.290 nan 0.000 0.500 169 G N 0.499 109.488 108.800 0.315 0.000 2.679 169 G HA2 -0.025 3.937 3.960 0.003 0.000 0.212 169 G HA3 -0.025 3.937 3.960 0.003 0.000 0.212 169 G C 1.044 176.005 174.900 0.101 0.000 1.137 169 G CA 0.227 45.472 45.100 0.243 0.000 0.787 169 G HN 0.623 nan 8.290 nan 0.000 0.534 170 Q N 0.026 119.889 119.800 0.104 0.000 2.157 170 Q HA 0.099 4.441 4.340 0.003 0.000 0.229 170 Q C -0.735 175.301 176.000 0.059 0.000 0.827 170 Q CA -0.378 55.462 55.803 0.063 0.000 1.055 170 Q CB 0.922 29.741 28.738 0.135 0.000 1.157 170 Q HN 0.201 nan 8.270 nan 0.000 0.482 171 D N -0.114 120.338 120.400 0.086 0.000 2.347 171 D HA 0.045 4.687 4.640 0.003 0.000 0.235 171 D C 0.211 176.523 176.300 0.019 0.000 1.149 171 D CA -0.228 53.895 54.000 0.205 0.000 0.850 171 D CB 0.704 41.746 40.800 0.402 0.000 1.061 171 D HN 0.141 nan 8.370 nan 0.000 0.487 172 H N 2.765 121.910 119.070 0.124 0.000 2.547 172 H HA 0.100 4.658 4.556 0.003 0.000 0.266 172 H C 0.999 176.339 175.328 0.019 0.000 0.988 172 H CA 0.264 56.337 56.048 0.040 0.000 1.147 172 H CB 0.007 29.746 29.762 -0.038 0.000 1.365 172 H HN 0.415 nan 8.280 nan 0.000 0.589 173 F N -0.216 119.806 119.950 0.121 0.000 2.451 173 F HA -0.043 4.486 4.527 0.003 0.000 0.299 173 F C 0.702 176.574 175.800 0.120 0.000 1.101 173 F CA 0.608 58.675 58.000 0.112 0.000 1.436 173 F CB 0.433 39.496 39.000 0.105 0.000 1.074 173 F HN -0.093 nan 8.300 nan 0.000 0.553 174 V N 1.803 121.889 119.914 0.287 0.000 2.320 174 V HA 0.243 4.364 4.120 0.003 0.000 0.257 174 V C -2.190 173.958 176.094 0.090 0.000 0.996 174 V CA -1.717 60.713 62.300 0.218 0.000 0.928 174 V CB -0.058 31.958 31.823 0.322 0.000 1.169 174 V HN -0.157 nan 8.190 nan 0.000 0.475 175 P HA 0.193 nan 4.420 nan 0.000 0.273 175 P C 1.133 178.401 177.300 -0.054 0.000 1.250 175 P CA 0.189 63.277 63.100 -0.021 0.000 0.793 175 P CB 1.278 33.010 31.700 0.054 0.000 1.011 176 A N 2.379 125.155 122.820 -0.074 0.000 1.915 176 A HA -0.178 4.144 4.320 0.003 0.000 0.220 176 A C -0.268 177.245 177.584 -0.119 0.000 1.198 176 A CA 2.396 54.361 52.037 -0.120 0.000 0.647 176 A CB -2.656 16.291 19.000 -0.088 0.000 0.825 176 A HN 0.552 nan 8.150 nan 0.000 0.456 177 P HA -0.084 nan 4.420 nan 0.000 0.216 177 P C 1.574 178.833 177.300 -0.068 0.000 1.153 177 P CA 1.784 64.846 63.100 -0.064 0.000 0.848 177 P CB -0.266 31.413 31.700 -0.035 0.000 0.787 178 S N 0.120 115.792 115.700 -0.046 0.000 2.368 178 S HA -0.144 4.328 4.470 0.003 0.000 0.225 178 S C 2.180 176.740 174.600 -0.066 0.000 1.030 178 S CA 1.200 59.382 58.200 -0.030 0.000 0.999 178 S CB -0.735 62.480 63.200 0.025 0.000 0.844 178 S HN 0.207 nan 8.310 nan 0.000 0.459 179 R N 1.145 121.563 120.500 -0.137 0.000 2.096 179 R HA -0.156 4.186 4.340 0.003 0.000 0.235 179 R C 2.371 178.451 176.300 -0.366 0.000 1.127 179 R CA 1.626 57.499 56.100 -0.377 0.000 0.968 179 R CB -0.280 29.588 30.300 -0.720 0.000 0.861 179 R HN 0.251 nan 8.270 nan 0.000 0.440 180 Q N 0.733 120.376 119.800 -0.263 0.000 2.079 180 Q HA -0.077 4.264 4.340 0.003 0.000 0.200 180 Q C 2.047 177.971 176.000 -0.128 0.000 0.974 180 Q CA 1.686 57.369 55.803 -0.200 0.000 0.840 180 Q CB -0.233 28.416 28.738 -0.148 0.000 0.898 180 Q HN 0.483 nan 8.270 nan 0.000 0.430 181 L N -0.392 120.771 121.223 -0.101 0.000 2.012 181 L HA -0.181 4.161 4.340 0.003 0.000 0.210 181 L C 2.353 179.170 176.870 -0.088 0.000 1.073 181 L CA 1.216 56.014 54.840 -0.071 0.000 0.748 181 L CB -0.458 41.568 42.059 -0.054 0.000 0.891 181 L HN 0.272 nan 8.230 nan 0.000 0.431 182 I N -0.855 119.628 120.570 -0.145 0.000 2.252 182 I HA -0.263 3.909 4.170 0.003 0.000 0.245 182 I C 2.515 178.488 176.117 -0.240 0.000 1.102 182 I CA 1.442 62.550 61.300 -0.319 0.000 1.385 182 I CB -0.506 37.265 38.000 -0.381 0.000 1.064 182 I HN 0.235 nan 8.210 nan 0.000 0.414 183 T N 0.196 114.711 114.554 -0.066 0.000 2.684 183 T HA -0.196 4.155 4.350 0.003 0.000 0.267 183 T C 1.766 176.487 174.700 0.035 0.000 1.036 183 T CA 1.529 63.648 62.100 0.032 0.000 1.148 183 T CB -0.259 68.585 68.868 -0.040 0.000 0.863 183 T HN 0.413 nan 8.240 nan 0.000 0.436 184 E N 0.293 120.491 120.200 -0.002 0.000 2.072 184 E HA -0.034 4.318 4.350 0.003 0.000 0.191 184 E C 2.568 179.208 176.600 0.067 0.000 0.985 184 E CA 0.871 57.284 56.400 0.023 0.000 0.801 184 E CB -0.342 29.356 29.700 -0.004 0.000 0.750 184 E HN 0.525 nan 8.360 nan 0.000 0.452 185 G N 0.750 109.599 108.800 0.082 0.000 2.404 185 G HA2 -0.224 3.738 3.960 0.003 0.000 0.215 185 G HA3 -0.224 3.738 3.960 0.003 0.000 0.215 185 G C 1.203 176.267 174.900 0.272 0.000 1.174 185 G CA 0.306 45.496 45.100 0.150 0.000 0.780 185 G HN 0.107 nan 8.290 nan 0.000 0.537 186 F N 2.009 121.951 119.950 -0.013 0.000 2.216 186 F HA 0.039 4.568 4.527 0.003 0.000 0.300 186 F C 2.824 178.637 175.800 0.021 0.000 1.085 186 F CA 0.406 58.405 58.000 -0.001 0.000 1.326 186 F CB -0.867 38.116 39.000 -0.029 0.000 1.027 186 F HN 0.185 nan 8.300 nan 0.000 0.497 187 G N -0.833 108.101 108.800 0.224 0.000 2.535 187 G HA2 -0.067 3.895 3.960 0.003 0.000 0.218 187 G HA3 -0.067 3.895 3.960 0.003 0.000 0.218 187 G C 1.767 176.719 174.900 0.086 0.000 1.122 187 G CA 0.687 45.863 45.100 0.127 0.000 0.769 187 G HN 0.435 nan 8.290 nan 0.000 0.549 188 A N -0.280 122.590 122.820 0.084 0.000 2.169 188 A HA 0.160 4.482 4.320 0.003 0.000 0.212 188 A C 1.132 178.737 177.584 0.034 0.000 1.153 188 A CA 0.289 52.357 52.037 0.052 0.000 0.756 188 A CB -0.000 19.030 19.000 0.050 0.000 0.813 188 A HN 0.298 nan 8.150 nan 0.000 0.471 189 N N -0.419 118.300 118.700 0.030 0.000 2.483 189 N HA 0.345 5.086 4.740 0.003 0.000 0.267 189 N C -2.698 172.819 175.510 0.012 0.000 0.998 189 N CA -2.037 51.015 53.050 0.005 0.000 0.918 189 N CB 1.799 40.271 38.487 -0.026 0.000 1.215 189 N HN -0.180 nan 8.380 nan 0.000 0.500 190 P HA 0.036 nan 4.420 nan 0.000 0.228 190 P C 1.185 178.506 177.300 0.034 0.000 1.151 190 P CA 0.696 63.812 63.100 0.027 0.000 0.770 190 P CB 0.416 32.130 31.700 0.024 0.000 0.786 191 L N -2.042 119.194 121.223 0.022 0.000 2.478 191 L HA 0.008 4.350 4.340 0.003 0.000 0.223 191 L C 1.040 177.950 176.870 0.066 0.000 1.140 191 L CA 0.327 55.193 54.840 0.043 0.000 0.842 191 L CB -0.364 41.701 42.059 0.010 0.000 0.953 191 L HN 0.002 nan 8.230 nan 0.000 0.452 192 L N -0.021 121.218 121.223 0.026 0.000 2.325 192 L HA 0.340 4.682 4.340 0.003 0.000 0.279 192 L C -0.337 176.572 176.870 0.065 0.000 1.054 192 L CA -0.199 54.657 54.840 0.026 0.000 0.804 192 L CB 1.465 43.425 42.059 -0.165 0.000 1.200 192 L HN 0.081 nan 8.230 nan 0.000 0.436 193 Q N 2.195 122.035 119.800 0.065 0.000 2.356 193 Q HA 0.613 4.955 4.340 0.003 0.000 0.270 193 Q C -1.462 174.523 176.000 -0.025 0.000 1.058 193 Q CA -0.558 55.210 55.803 -0.059 0.000 0.802 193 Q CB 3.561 32.170 28.738 -0.216 0.000 1.303 193 Q HN 0.382 nan 8.270 nan 0.000 0.444 194 V N 3.526 123.368 119.914 -0.121 0.000 2.569 194 V HA 0.409 4.531 4.120 0.003 0.000 0.301 194 V C -1.507 174.331 176.094 -0.428 0.000 1.044 194 V CA -0.392 61.788 62.300 -0.199 0.000 0.874 194 V CB 1.513 33.257 31.823 -0.132 0.000 1.002 194 V HN 0.808 nan 8.190 nan 0.000 0.424 195 H N 4.643 123.501 119.070 -0.353 0.000 2.492 195 H HA 0.426 4.984 4.556 0.003 0.000 0.345 195 H C -1.449 173.498 175.328 -0.635 0.000 1.136 195 H CA -0.267 55.562 56.048 -0.365 0.000 1.202 195 H CB 1.648 31.250 29.762 -0.268 0.000 1.524 195 H HN 0.714 nan 8.280 nan 0.000 0.506 196 W N 2.430 123.665 121.300 -0.109 0.000 2.475 196 W HA 0.296 4.957 4.660 0.003 0.000 0.317 196 W C -0.812 175.528 176.519 -0.297 0.000 1.046 196 W CA -0.721 56.578 57.345 -0.075 0.000 1.215 196 W CB 0.636 30.071 29.460 -0.042 0.000 1.335 196 W HN 0.444 nan 8.180 nan 0.000 0.471 197 Y N 3.061 123.423 120.300 0.103 0.000 2.434 197 Y HA 0.164 4.716 4.550 0.003 0.000 0.341 197 Y C 1.424 177.293 175.900 -0.051 0.000 0.965 197 Y CA -0.609 57.435 58.100 -0.093 0.000 1.205 197 Y CB 0.744 38.934 38.460 -0.451 0.000 1.121 197 Y HN 0.431 nan 8.280 nan 0.000 0.507 198 E N 1.486 121.716 120.200 0.050 0.000 2.347 198 E HA -0.103 4.248 4.350 0.003 0.000 0.196 198 E C 0.519 177.137 176.600 0.030 0.000 1.008 198 E CA 0.798 57.229 56.400 0.052 0.000 0.852 198 E CB 0.293 30.007 29.700 0.024 0.000 0.783 198 E HN 0.696 nan 8.360 nan 0.000 0.505 199 E N -0.067 120.132 120.200 -0.002 0.000 2.451 199 E HA 0.302 4.654 4.350 0.003 0.000 0.194 199 E C -0.092 176.484 176.600 -0.040 0.000 1.027 199 E CA -0.201 56.189 56.400 -0.017 0.000 0.914 199 E CB 0.744 30.424 29.700 -0.033 0.000 1.054 199 E HN 0.054 nan 8.360 nan 0.000 0.461 200 A N -0.029 122.762 122.820 -0.049 0.000 2.414 200 A HA 0.768 5.090 4.320 0.003 0.000 0.306 200 A C 0.415 178.048 177.584 0.081 0.000 1.054 200 A CA -0.235 51.754 52.037 -0.079 0.000 0.724 200 A CB 1.651 20.363 19.000 -0.480 0.000 1.267 200 A HN 0.130 nan 8.150 nan 0.000 0.418 201 G N -0.561 108.331 108.800 0.153 0.000 2.849 201 G HA2 0.475 4.437 3.960 0.003 0.000 0.174 201 G HA3 0.475 4.437 3.960 0.003 0.000 0.174 201 G C -0.298 174.762 174.900 0.267 0.000 1.370 201 G CA -0.381 44.856 45.100 0.229 0.000 1.040 201 G HN 0.935 nan 8.290 nan 0.000 0.582 202 H N -0.599 118.530 119.070 0.097 0.000 2.690 202 H HA 0.329 4.887 4.556 0.003 0.000 0.365 202 H C 0.995 176.067 175.328 -0.427 0.000 1.142 202 H CA 1.212 57.188 56.048 -0.120 0.000 1.417 202 H CB 0.675 30.525 29.762 0.147 0.000 1.446 202 H HN 0.410 nan 8.280 nan 0.000 0.599 203 S N 2.506 117.195 115.700 -1.686 0.000 3.587 203 S HA -0.265 4.207 4.470 0.003 0.000 0.337 203 S C 0.948 175.198 174.600 -0.583 0.000 1.119 203 S CA 0.844 58.356 58.200 -1.146 0.000 0.976 203 S CB -2.022 60.895 63.200 -0.473 0.000 0.922 203 S HN 0.717 nan 8.310 nan 0.000 0.503 204 F N -0.474 119.179 119.950 -0.494 0.000 2.604 204 F HA 0.469 4.998 4.527 0.003 0.000 0.298 204 F C 1.588 177.388 175.800 0.000 0.000 1.131 204 F CA 0.435 58.342 58.000 -0.155 0.000 1.457 204 F CB -0.492 38.434 39.000 -0.124 0.000 1.095 204 F HN 0.305 nan 8.300 nan 0.000 0.574 205 A N 0.552 123.296 122.820 -0.128 0.000 2.387 205 A HA 0.268 4.590 4.320 0.003 0.000 0.234 205 A C 0.885 178.448 177.584 -0.035 0.000 1.253 205 A CA -0.500 51.549 52.037 0.019 0.000 0.894 205 A CB -0.418 18.486 19.000 -0.159 0.000 0.963 205 A HN 0.351 nan 8.150 nan 0.000 0.508 206 R N 0.699 121.076 120.500 -0.206 0.000 2.229 206 R HA 0.285 4.626 4.340 0.003 0.000 0.332 206 R C 1.370 177.435 176.300 -0.392 0.000 0.989 206 R CA 0.575 56.381 56.100 -0.490 0.000 0.842 206 R CB 0.654 30.389 30.300 -0.941 0.000 1.119 206 R HN 0.325 nan 8.270 nan 0.000 0.456 207 T N 0.642 114.822 114.554 -0.623 0.000 2.759 207 T HA -0.106 4.245 4.350 0.003 0.000 0.269 207 T C 1.572 175.889 174.700 -0.638 0.000 1.042 207 T CA 1.261 62.666 62.100 -1.159 0.000 1.140 207 T CB -0.095 68.309 68.868 -0.772 0.000 0.864 207 T HN 0.669 nan 8.240 nan 0.000 0.455 208 G N 0.681 109.256 108.800 -0.374 0.000 2.985 208 G HA2 0.251 4.212 3.960 0.003 0.000 0.209 208 G HA3 0.251 4.212 3.960 0.003 0.000 0.209 208 G C 0.494 175.278 174.900 -0.193 0.000 1.165 208 G CA 0.017 44.971 45.100 -0.244 0.000 0.776 208 G HN 0.614 nan 8.290 nan 0.000 0.541 209 S N 0.147 115.729 115.700 -0.197 0.000 2.592 209 S HA 0.272 4.744 4.470 0.003 0.000 0.271 209 S C 2.037 176.618 174.600 -0.032 0.000 1.326 209 S CA 0.338 58.457 58.200 -0.134 0.000 1.024 209 S CB 1.090 64.196 63.200 -0.157 0.000 0.921 209 S HN 0.376 nan 8.310 nan 0.000 0.527 210 S N 3.111 118.799 115.700 -0.020 0.000 2.442 210 S HA -0.003 4.469 4.470 0.003 0.000 0.236 210 S C 1.628 176.256 174.600 0.047 0.000 1.007 210 S CA 0.842 59.053 58.200 0.018 0.000 0.965 210 S CB -0.659 62.552 63.200 0.018 0.000 0.773 210 S HN 0.896 nan 8.310 nan 0.000 0.504 211 G N -0.494 108.332 108.800 0.045 0.000 2.985 211 G HA2 0.115 4.076 3.960 0.003 0.000 0.209 211 G HA3 0.115 4.076 3.960 0.003 0.000 0.209 211 G C 0.079 175.038 174.900 0.099 0.000 1.165 211 G CA -0.527 44.611 45.100 0.063 0.000 0.776 211 G HN 0.517 nan 8.290 nan 0.000 0.541 212 Y N 1.268 121.548 120.300 -0.035 0.000 2.717 212 Y HA 0.312 4.864 4.550 0.003 0.000 0.330 212 Y C -0.398 175.518 175.900 0.026 0.000 1.217 212 Y CA -0.242 57.849 58.100 -0.014 0.000 1.506 212 Y CB 0.851 39.280 38.460 -0.051 0.000 1.268 212 Y HN -0.117 nan 8.280 nan 0.000 0.561 213 V N 7.847 127.414 119.914 -0.578 0.000 2.462 213 V HA 0.354 4.475 4.120 0.003 0.000 0.288 213 V C 0.639 176.250 176.094 -0.805 0.000 1.020 213 V CA -0.229 61.758 62.300 -0.521 0.000 0.857 213 V CB 0.743 32.408 31.823 -0.263 0.000 1.013 213 V HN 1.024 nan 8.190 nan 0.000 0.431 214 A N 3.812 126.123 122.820 -0.848 0.000 1.908 214 A HA -0.130 4.192 4.320 0.003 0.000 0.218 214 A C 2.343 179.786 177.584 -0.235 0.000 1.181 214 A CA 2.355 54.060 52.037 -0.553 0.000 0.627 214 A CB -0.330 18.585 19.000 -0.142 0.000 0.818 214 A HN 1.061 nan 8.150 nan 0.000 0.445 215 S N 0.075 115.668 115.700 -0.179 0.000 2.368 215 S HA 0.066 4.538 4.470 0.003 0.000 0.224 215 S C 2.096 176.638 174.600 -0.097 0.000 1.029 215 S CA 1.319 59.462 58.200 -0.095 0.000 0.988 215 S CB -0.658 62.499 63.200 -0.071 0.000 0.838 215 S HN 0.884 nan 8.310 nan 0.000 0.462 216 A N 2.104 124.813 122.820 -0.186 0.000 1.897 216 A HA 0.427 4.749 4.320 0.003 0.000 0.215 216 A C 2.544 180.019 177.584 -0.181 0.000 1.181 216 A CA 1.503 53.363 52.037 -0.296 0.000 0.620 216 A CB -1.465 17.097 19.000 -0.730 0.000 0.821 216 A HN 0.845 nan 8.150 nan 0.000 0.443 217 A N 0.090 122.911 122.820 0.002 0.000 1.883 217 A HA 0.090 4.412 4.320 0.003 0.000 0.217 217 A C 2.498 180.108 177.584 0.042 0.000 1.186 217 A CA 2.294 54.417 52.037 0.143 0.000 0.624 217 A CB -1.019 18.047 19.000 0.110 0.000 0.822 217 A HN 1.045 nan 8.150 nan 0.000 0.444 218 A N -0.827 122.000 122.820 0.012 0.000 1.898 218 A HA 0.044 4.366 4.320 0.003 0.000 0.216 218 A C 2.133 179.745 177.584 0.047 0.000 1.181 218 A CA 1.658 53.719 52.037 0.039 0.000 0.620 218 A CB -0.561 18.463 19.000 0.040 0.000 0.819 218 A HN 0.683 nan 8.150 nan 0.000 0.442 219 L N -0.232 121.011 121.223 0.033 0.000 2.056 219 L HA 0.009 4.350 4.340 0.003 0.000 0.207 219 L C 2.630 179.523 176.870 0.038 0.000 1.078 219 L CA 2.174 57.055 54.840 0.068 0.000 0.749 219 L CB -0.829 41.308 42.059 0.131 0.000 0.901 219 L HN 0.319 nan 8.230 nan 0.000 0.433 220 A N -0.426 122.325 122.820 -0.115 0.000 1.902 220 A HA -0.201 4.121 4.320 0.003 0.000 0.217 220 A C 2.075 179.509 177.584 -0.250 0.000 1.181 220 A CA 1.796 53.551 52.037 -0.470 0.000 0.623 220 A CB -0.777 17.718 19.000 -0.842 0.000 0.818 220 A HN 0.588 nan 8.150 nan 0.000 0.443 221 N N 0.360 119.069 118.700 0.014 0.000 2.142 221 N HA -0.163 4.579 4.740 0.003 0.000 0.186 221 N C 1.770 177.483 175.510 0.338 0.000 1.023 221 N CA 1.645 54.851 53.050 0.261 0.000 0.852 221 N CB -0.457 38.116 38.487 0.143 0.000 0.998 221 N HN 0.851 nan 8.380 nan 0.000 0.424 222 E N 0.941 121.269 120.200 0.213 0.000 2.150 222 E HA -0.117 4.235 4.350 0.003 0.000 0.193 222 E C 1.735 178.450 176.600 0.192 0.000 0.985 222 E CA 0.736 57.259 56.400 0.205 0.000 0.814 222 E CB -0.184 29.604 29.700 0.148 0.000 0.752 222 E HN 0.254 nan 8.360 nan 0.000 0.466 223 R N 0.463 121.064 120.500 0.169 0.000 2.092 223 R HA -0.027 4.315 4.340 0.003 0.000 0.231 223 R C 2.425 178.875 176.300 0.249 0.000 1.119 223 R CA 1.863 58.080 56.100 0.194 0.000 0.970 223 R CB -0.334 30.085 30.300 0.199 0.000 0.864 223 R HN 0.187 nan 8.270 nan 0.000 0.440 224 T N 1.532 116.258 114.554 0.288 0.000 2.746 224 T HA -0.094 4.258 4.350 0.003 0.000 0.267 224 T C 1.805 176.662 174.700 0.262 0.000 1.039 224 T CA 1.097 63.381 62.100 0.306 0.000 1.142 224 T CB -0.106 69.035 68.868 0.455 0.000 0.866 224 T HN 0.127 nan 8.240 nan 0.000 0.444 225 L N 0.714 122.080 121.223 0.238 0.000 2.093 225 L HA -0.082 4.260 4.340 0.003 0.000 0.208 225 L C 2.469 179.447 176.870 0.181 0.000 1.085 225 L CA 1.041 55.971 54.840 0.151 0.000 0.755 225 L CB -0.565 41.584 42.059 0.149 0.000 0.904 225 L HN 0.145 nan 8.230 nan 0.000 0.435 226 D N -0.095 120.423 120.400 0.198 0.000 2.144 226 D HA -0.221 4.420 4.640 0.003 0.000 0.199 226 D C 1.896 178.324 176.300 0.214 0.000 0.984 226 D CA 1.261 55.370 54.000 0.181 0.000 0.834 226 D CB -0.154 40.751 40.800 0.176 0.000 0.955 226 D HN 0.223 nan 8.370 nan 0.000 0.465 227 F N 0.730 120.724 119.950 0.073 0.000 2.325 227 F HA 0.017 4.546 4.527 0.003 0.000 0.299 227 F C 1.922 177.739 175.800 0.029 0.000 1.090 227 F CA 0.799 58.827 58.000 0.047 0.000 1.392 227 F CB 0.058 39.078 39.000 0.032 0.000 1.053 227 F HN -0.117 nan 8.300 nan 0.000 0.521 228 L N -1.315 119.984 121.223 0.128 0.000 2.416 228 L HA -0.002 4.340 4.340 0.003 0.000 0.216 228 L C 2.295 179.236 176.870 0.117 0.000 1.098 228 L CA 0.100 54.950 54.840 0.015 0.000 0.840 228 L CB -0.393 41.592 42.059 -0.123 0.000 0.981 228 L HN -0.034 nan 8.230 nan 0.000 0.462 229 V N 1.563 121.564 119.914 0.145 0.000 2.594 229 V HA -0.127 3.995 4.120 0.003 0.000 0.253 229 V C -0.456 175.666 176.094 0.046 0.000 1.069 229 V CA 1.654 64.033 62.300 0.131 0.000 1.082 229 V CB -0.611 31.273 31.823 0.102 0.000 0.680 229 V HN 0.278 nan 8.190 nan 0.000 0.469 230 P HA -0.101 nan 4.420 nan 0.000 0.222 230 P C 1.629 178.916 177.300 -0.022 0.000 1.147 230 P CA 1.209 64.292 63.100 -0.028 0.000 0.790 230 P CB -0.072 31.587 31.700 -0.069 0.000 0.780 231 L N -1.640 119.585 121.223 0.003 0.000 2.465 231 L HA -0.073 4.269 4.340 0.003 0.000 0.224 231 L C 1.263 178.142 176.870 0.016 0.000 1.145 231 L CA 0.612 55.464 54.840 0.019 0.000 0.834 231 L CB -0.744 41.358 42.059 0.071 0.000 0.944 231 L HN 0.127 nan 8.230 nan 0.000 0.451 232 Q N -0.118 119.678 119.800 -0.005 0.000 2.417 232 Q HA 0.155 4.497 4.340 0.003 0.000 0.241 232 Q C 0.290 176.261 176.000 -0.048 0.000 1.008 232 Q CA -0.325 55.439 55.803 -0.066 0.000 0.901 232 Q CB 1.102 29.772 28.738 -0.113 0.000 1.259 232 Q HN 0.175 nan 8.270 nan 0.000 0.489 233 S N 0.000 115.667 115.700 -0.055 0.000 2.498 233 S HA 0.000 4.472 4.470 0.003 0.000 0.327 233 S CA 0.000 58.177 58.200 -0.039 0.000 1.107 233 S CB 0.000 63.178 63.200 -0.036 0.000 0.593 233 S HN 0.000 nan 8.310 nan 0.000 0.517