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 1upn_1_A DATA FIRST_RESID 1 DATA SEQUENCE GDVVEAVENA VARVADTIGS GPSNSQAVPA LTAVETGHTS QVTPSDTVQT DATA SEQUENCE RHVKNYHSRS ESSIENFLSR SACVYMGEYH TTNSDQTKLF ASWTISARRM DATA SEQUENCE VQMRRKLEIF TYVRFDVEVT FVITSKQDQG TQLGQDMPPL THQIMYIPPG DATA SEQUENCE GPIPKSVTDY TWQTSTNPSI FWTEGNAPPR MSIPFISIGN AYSNFYDGWS DATA SEQUENCE HFSQNGVYGY NTLNHMGQIY VRHVNGSSPL PMTSTVRMYF KPKHVKAWVP DATA SEQUENCE RPPRLCQYKN ASTVNFSPTD ITDKRNSITY IPDTVKPDV 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.886 174.900 -0.023 0.000 0.946 1 G CA 0.000 45.090 45.100 -0.017 0.000 0.502 2 D N 1.166 121.550 120.400 -0.027 0.000 2.380 2 D HA 0.292 4.932 4.640 0.000 0.000 0.230 2 D C 1.032 177.303 176.300 -0.048 0.000 1.154 2 D CA -0.088 53.890 54.000 -0.036 0.000 0.859 2 D CB 1.430 42.207 40.800 -0.038 0.000 1.045 2 D HN 0.559 nan 8.370 nan 0.000 0.495 3 V N 3.035 122.919 119.914 -0.050 0.000 2.052 3 V HA 0.182 4.302 4.120 0.000 0.000 0.281 3 V C 0.275 176.323 176.094 -0.078 0.000 1.668 3 V CA -0.078 62.193 62.300 -0.049 0.000 1.621 3 V CB -0.091 31.704 31.823 -0.046 0.000 1.488 3 V HN 0.361 nan 8.190 nan 0.000 0.513 4 V N 1.126 120.945 119.914 -0.159 0.000 3.363 4 V HA 0.270 4.390 4.120 0.000 0.000 0.270 4 V C 0.728 176.576 176.094 -0.411 0.000 1.667 4 V CA -0.114 61.971 62.300 -0.358 0.000 1.034 4 V CB 0.137 31.834 31.823 -0.210 0.000 0.857 4 V HN 0.686 nan 8.190 nan 0.000 0.410 5 E N 1.592 121.674 120.200 -0.196 0.000 2.259 5 E HA 0.575 4.925 4.350 0.000 0.000 0.281 5 E C 0.303 176.873 176.600 -0.050 0.000 1.027 5 E CA 0.194 56.528 56.400 -0.110 0.000 0.838 5 E CB 1.764 31.427 29.700 -0.062 0.000 1.066 5 E HN 0.330 nan 8.360 nan 0.000 0.401 6 A N 3.441 126.251 122.820 -0.016 0.000 3.019 6 A HA 0.326 4.646 4.320 0.000 0.000 0.262 6 A C -0.358 177.237 177.584 0.018 0.000 1.509 6 A CA -0.114 51.941 52.037 0.031 0.000 1.159 6 A CB -0.214 18.817 19.000 0.052 0.000 1.042 6 A HN 0.303 nan 8.150 nan 0.000 0.641 7 V N -0.875 119.043 119.914 0.008 0.000 3.022 7 V HA 0.373 4.493 4.120 0.000 0.000 0.272 7 V C -1.211 174.884 176.094 0.001 0.000 1.584 7 V CA -0.697 61.606 62.300 0.005 0.000 0.974 7 V CB 2.054 33.879 31.823 0.003 0.000 1.219 7 V HN 0.577 nan 8.190 nan 0.000 0.450 8 E N 2.678 122.879 120.200 0.002 0.000 2.804 8 E HA 0.160 4.510 4.350 0.000 0.000 0.340 8 E C -0.552 176.050 176.600 0.003 0.000 1.066 8 E CA -0.449 55.951 56.400 0.000 0.000 0.659 8 E CB 0.555 30.253 29.700 -0.003 0.000 1.350 8 E HN 0.775 nan 8.360 nan 0.000 0.419 9 N N 1.536 120.239 118.700 0.004 0.000 2.150 9 N HA 0.226 4.966 4.740 0.000 0.000 0.212 9 N C 0.045 175.560 175.510 0.008 0.000 1.361 9 N CA 1.332 54.386 53.050 0.007 0.000 0.851 9 N CB 0.135 38.627 38.487 0.007 0.000 1.017 9 N HN 0.757 nan 8.380 nan 0.000 0.425 10 A N -2.303 120.524 122.820 0.012 0.000 2.435 10 A HA -0.018 4.302 4.320 0.000 0.000 0.686 10 A C -0.606 176.990 177.584 0.019 0.000 0.138 10 A CA -0.344 51.702 52.037 0.014 0.000 0.024 10 A CB -1.599 17.407 19.000 0.010 0.000 3.974 10 A HN 0.350 nan 8.150 nan 0.000 0.548 11 V N 1.230 121.159 119.914 0.026 0.000 2.546 11 V HA 0.602 4.723 4.120 0.000 0.000 0.284 11 V C 1.263 177.376 176.094 0.032 0.000 1.050 11 V CA 0.175 62.495 62.300 0.034 0.000 0.981 11 V CB 1.480 33.332 31.823 0.049 0.000 0.990 11 V HN 2.193 nan 8.190 nan 0.000 0.474 12 A N 5.192 128.032 122.820 0.033 0.000 3.168 12 A HA 0.314 4.634 4.320 0.000 0.000 0.260 12 A C 0.643 178.250 177.584 0.038 0.000 1.598 12 A CA -0.511 51.544 52.037 0.029 0.000 1.285 12 A CB -0.600 18.415 19.000 0.024 0.000 1.149 12 A HN 0.687 nan 8.150 nan 0.000 0.630 13 R N 0.387 120.911 120.500 0.038 0.000 2.537 13 R HA 0.194 4.534 4.340 0.000 0.000 0.280 13 R C 0.761 177.072 176.300 0.018 0.000 1.058 13 R CA 0.114 56.237 56.100 0.038 0.000 1.057 13 R CB 0.439 30.754 30.300 0.024 0.000 0.973 13 R HN 0.490 nan 8.270 nan 0.000 0.438 14 V N -0.228 119.696 119.914 0.018 0.000 3.596 14 V HA 0.613 4.733 4.120 0.000 0.000 0.288 14 V C 0.590 176.663 176.094 -0.035 0.000 1.021 14 V CA -0.953 61.347 62.300 -0.000 0.000 1.020 14 V CB 0.685 32.516 31.823 0.014 0.000 1.243 14 V HN 0.775 nan 8.190 nan 0.000 0.433 15 A N 0.493 123.291 122.820 -0.037 0.000 2.354 15 A HA 0.479 4.799 4.320 0.000 0.000 0.269 15 A C -0.083 177.459 177.584 -0.069 0.000 1.109 15 A CA -0.400 51.611 52.037 -0.044 0.000 0.800 15 A CB -0.306 18.678 19.000 -0.028 0.000 1.045 15 A HN 0.954 nan 8.150 nan 0.000 0.489 16 D N 0.801 121.166 120.400 -0.058 0.000 2.344 16 D HA 0.345 4.985 4.640 0.000 0.000 0.244 16 D C -0.017 176.275 176.300 -0.015 0.000 1.134 16 D CA 0.671 54.638 54.000 -0.056 0.000 0.930 16 D CB 0.707 41.518 40.800 0.019 0.000 1.175 16 D HN 0.398 nan 8.370 nan 0.000 0.437 17 T N 1.702 116.252 114.554 -0.008 0.000 2.728 17 T HA 0.333 4.683 4.350 0.000 0.000 0.296 17 T C 0.718 175.481 174.700 0.105 0.000 0.940 17 T CA -0.409 61.701 62.100 0.016 0.000 1.013 17 T CB 0.067 68.922 68.868 -0.021 0.000 0.912 17 T HN 0.142 nan 8.240 nan 0.000 0.484 18 I N 2.820 123.424 120.570 0.056 0.000 2.588 18 I HA 0.224 4.394 4.170 0.000 0.000 0.283 18 I C 1.425 177.563 176.117 0.034 0.000 1.119 18 I CA -0.174 61.146 61.300 0.033 0.000 1.419 18 I CB 0.602 38.595 38.000 -0.012 0.000 1.394 18 I HN 0.629 nan 8.210 nan 0.000 0.562 19 G N 4.265 113.081 108.800 0.026 0.000 2.365 19 G HA2 0.250 4.210 3.960 0.000 0.000 0.249 19 G HA3 0.250 4.210 3.960 0.000 0.000 0.249 19 G C -0.362 174.539 174.900 0.002 0.000 1.288 19 G CA -0.101 45.017 45.100 0.030 0.000 0.887 19 G HN 0.538 nan 8.290 nan 0.000 0.524 20 S N 1.224 116.928 115.700 0.006 0.000 2.538 20 S HA 0.808 5.278 4.470 0.000 0.000 0.288 20 S C 0.463 175.063 174.600 0.000 0.000 1.108 20 S CA 0.014 58.213 58.200 -0.001 0.000 0.971 20 S CB 1.450 64.649 63.200 -0.001 0.000 1.041 20 S HN 1.029 nan 8.310 nan 0.000 0.483 21 G N 2.801 111.599 108.800 -0.003 0.000 2.795 21 G HA2 0.718 4.678 3.960 0.000 0.000 0.267 21 G HA3 0.718 4.678 3.960 0.000 0.000 0.267 21 G C -2.952 171.946 174.900 -0.002 0.000 1.362 21 G CA -1.545 43.554 45.100 -0.002 0.000 1.048 21 G HN 0.586 nan 8.290 nan 0.000 0.547 22 P HA 0.312 nan 4.420 nan 0.000 0.271 22 P C -0.616 176.683 177.300 -0.003 0.000 1.218 22 P CA -0.180 62.919 63.100 -0.002 0.000 0.780 22 P CB 1.283 32.982 31.700 -0.002 0.000 0.901 23 S N 0.824 116.522 115.700 -0.003 0.000 2.536 23 S HA 0.573 5.043 4.470 0.000 0.000 0.271 23 S C -1.161 173.438 174.600 -0.003 0.000 1.134 23 S CA -0.791 57.407 58.200 -0.003 0.000 0.897 23 S CB 1.366 64.564 63.200 -0.003 0.000 1.094 23 S HN 0.396 nan 8.310 nan 0.000 0.473 24 N N 1.300 119.998 118.700 -0.003 0.000 2.607 24 N HA 0.525 5.265 4.740 0.000 0.000 0.271 24 N C -1.051 174.458 175.510 -0.003 0.000 1.142 24 N CA -0.001 53.047 53.050 -0.002 0.000 0.810 24 N CB 1.795 40.280 38.487 -0.002 0.000 1.306 24 N HN 0.966 nan 8.380 nan 0.000 0.536 25 S N 1.954 117.652 115.700 -0.003 0.000 2.929 25 S HA 0.340 4.810 4.470 0.000 0.000 0.311 25 S C 0.268 174.866 174.600 -0.003 0.000 1.213 25 S CA -0.584 57.615 58.200 -0.003 0.000 0.908 25 S CB 1.450 64.648 63.200 -0.003 0.000 1.287 25 S HN 0.275 nan 8.310 nan 0.000 0.594 26 Q N 0.103 119.901 119.800 -0.003 0.000 2.356 26 Q HA 0.342 4.682 4.340 0.000 0.000 0.205 26 Q C 0.740 176.739 176.000 -0.003 0.000 0.901 26 Q CA 0.361 56.162 55.803 -0.003 0.000 0.938 26 Q CB 0.264 29.000 28.738 -0.004 0.000 1.081 26 Q HN 0.788 nan 8.270 nan 0.000 0.517 27 A N 1.310 124.129 122.820 -0.003 0.000 2.546 27 A HA 0.176 4.496 4.320 0.000 0.000 0.243 27 A C 0.157 177.741 177.584 -0.001 0.000 1.063 27 A CA 0.300 52.336 52.037 -0.002 0.000 0.757 27 A CB 0.496 19.495 19.000 -0.002 0.000 0.991 27 A HN 0.130 nan 8.150 nan 0.000 0.503 28 V N 6.126 126.040 119.914 -0.000 0.000 2.703 28 V HA 0.216 4.337 4.120 0.000 0.000 0.290 28 V C -1.920 174.176 176.094 0.004 0.000 1.035 28 V CA -0.658 61.643 62.300 0.001 0.000 1.185 28 V CB 1.296 33.119 31.823 -0.000 0.000 1.178 28 V HN 0.829 nan 8.190 nan 0.000 0.562 29 P HA -0.026 nan 4.420 nan 0.000 0.218 29 P C 1.408 178.718 177.300 0.016 0.000 1.149 29 P CA 1.363 64.470 63.100 0.012 0.000 0.817 29 P CB 0.296 32.003 31.700 0.010 0.000 0.785 30 A N -1.217 121.609 122.820 0.011 0.000 2.235 30 A HA 0.080 4.401 4.320 0.000 0.000 0.208 30 A C 0.836 178.427 177.584 0.012 0.000 1.172 30 A CA 0.443 52.486 52.037 0.011 0.000 0.786 30 A CB -0.806 18.197 19.000 0.006 0.000 0.804 30 A HN 0.155 nan 8.150 nan 0.000 0.479 31 L N 0.157 121.387 121.223 0.012 0.000 2.316 31 L HA 0.422 4.762 4.340 0.000 0.000 0.280 31 L C 0.120 176.999 176.870 0.014 0.000 1.006 31 L CA -0.292 54.555 54.840 0.011 0.000 0.836 31 L CB 1.787 43.849 42.059 0.006 0.000 1.221 31 L HN 0.191 nan 8.230 nan 0.000 0.418 32 T N 1.911 116.478 114.554 0.022 0.000 2.742 32 T HA 0.804 5.154 4.350 0.000 0.000 0.282 32 T C -1.245 173.470 174.700 0.024 0.000 1.025 32 T CA -0.369 61.748 62.100 0.029 0.000 1.020 32 T CB 1.922 70.832 68.868 0.070 0.000 1.317 32 T HN 0.519 nan 8.240 nan 0.000 0.538 33 A N 1.630 124.466 122.820 0.027 0.000 2.483 33 A HA 0.595 4.915 4.320 0.000 0.000 0.308 33 A C 0.978 178.588 177.584 0.043 0.000 1.291 33 A CA -0.451 51.599 52.037 0.022 0.000 0.774 33 A CB 0.665 19.668 19.000 0.004 0.000 1.134 33 A HN 0.677 nan 8.150 nan 0.000 0.471 34 V N 2.088 122.028 119.914 0.044 0.000 2.867 34 V HA -0.192 3.928 4.120 0.000 0.000 0.260 34 V C 2.171 178.289 176.094 0.040 0.000 1.099 34 V CA 2.546 64.876 62.300 0.049 0.000 1.122 34 V CB -0.552 31.289 31.823 0.029 0.000 0.708 34 V HN 0.943 nan 8.190 nan 0.000 0.490 35 E N -0.000 120.217 120.200 0.028 0.000 2.204 35 E HA -0.187 4.163 4.350 0.000 0.000 0.195 35 E C 2.228 178.843 176.600 0.026 0.000 0.990 35 E CA 1.610 58.023 56.400 0.022 0.000 0.821 35 E CB -0.440 29.269 29.700 0.013 0.000 0.750 35 E HN 0.838 nan 8.360 nan 0.000 0.477 36 T N -3.011 111.563 114.554 0.033 0.000 2.929 36 T HA -0.042 4.308 4.350 0.000 0.000 0.271 36 T C 1.748 176.483 174.700 0.058 0.000 1.085 36 T CA 0.857 62.978 62.100 0.036 0.000 1.125 36 T CB -0.281 68.602 68.868 0.024 0.000 0.874 36 T HN 0.321 nan 8.240 nan 0.000 0.494 37 G N 1.062 109.902 108.800 0.068 0.000 2.141 37 G HA2 -0.242 3.718 3.960 0.000 0.000 0.242 37 G HA3 -0.242 3.718 3.960 0.000 0.000 0.242 37 G C -0.064 174.890 174.900 0.091 0.000 0.982 37 G CA 0.210 45.346 45.100 0.061 0.000 0.662 37 G HN 1.017 nan 8.290 nan 0.000 0.527 38 H N 0.761 119.832 119.070 0.002 0.000 2.473 38 H HA 0.648 5.204 4.556 0.000 0.000 0.327 38 H C -0.581 174.747 175.328 -0.000 0.000 1.105 38 H CA 0.542 56.591 56.048 0.002 0.000 1.280 38 H CB 1.363 31.126 29.762 0.002 0.000 1.450 38 H HN 0.025 nan 8.280 nan 0.000 0.492 39 T N 3.723 118.008 114.554 -0.448 0.000 2.767 39 T HA 0.067 4.417 4.350 0.000 0.000 0.288 39 T C 0.258 174.660 174.700 -0.498 0.000 0.963 39 T CA -0.400 61.510 62.100 -0.318 0.000 1.019 39 T CB 0.638 69.388 68.868 -0.197 0.000 0.923 39 T HN 0.651 nan 8.240 nan 0.000 0.468 40 S N 2.756 118.344 115.700 -0.187 0.000 2.558 40 S HA -0.028 4.442 4.470 0.000 0.000 0.291 40 S C 0.909 175.468 174.600 -0.068 0.000 1.306 40 S CA -0.182 57.992 58.200 -0.043 0.000 1.056 40 S CB 0.349 63.565 63.200 0.028 0.000 0.836 40 S HN 0.561 nan 8.310 nan 0.000 0.504 41 Q N 2.981 122.783 119.800 0.003 0.000 2.201 41 Q HA 0.245 4.585 4.340 0.000 0.000 0.217 41 Q C -0.141 175.865 176.000 0.009 0.000 0.860 41 Q CA -0.131 55.670 55.803 -0.003 0.000 0.984 41 Q CB 0.123 28.876 28.738 0.025 0.000 1.095 41 Q HN 0.538 nan 8.270 nan 0.000 0.477 42 V N 2.518 122.438 119.914 0.011 0.000 2.763 42 V HA 0.071 4.191 4.120 0.000 0.000 0.306 42 V C 0.791 176.885 176.094 -0.001 0.000 1.059 42 V CA 0.626 62.931 62.300 0.008 0.000 1.138 42 V CB 0.797 32.626 31.823 0.010 0.000 0.940 42 V HN 0.405 nan 8.190 nan 0.000 0.489 43 T N 2.647 117.200 114.554 -0.001 0.000 2.930 43 T HA 0.477 4.827 4.350 0.000 0.000 0.290 43 T C -2.029 172.668 174.700 -0.004 0.000 1.052 43 T CA -2.007 60.090 62.100 -0.005 0.000 1.017 43 T CB 1.842 70.706 68.868 -0.007 0.000 1.137 43 T HN 0.336 nan 8.240 nan 0.000 0.511 44 P HA -0.203 nan 4.420 nan 0.000 0.218 44 P C 1.798 179.096 177.300 -0.003 0.000 1.154 44 P CA 1.795 64.892 63.100 -0.005 0.000 0.872 44 P CB -0.181 31.514 31.700 -0.008 0.000 0.790 45 S N -1.641 114.057 115.700 -0.002 0.000 2.500 45 S HA -0.150 4.320 4.470 0.000 0.000 0.239 45 S C 1.446 176.045 174.600 -0.001 0.000 0.989 45 S CA 1.201 59.400 58.200 -0.001 0.000 0.951 45 S CB -0.964 62.236 63.200 -0.000 0.000 0.759 45 S HN 0.169 nan 8.310 nan 0.000 0.523 46 D N 1.661 122.061 120.400 -0.001 0.000 2.323 46 D HA 0.023 4.663 4.640 0.000 0.000 0.209 46 D C 1.771 178.071 176.300 0.001 0.000 0.973 46 D CA 1.617 55.618 54.000 0.001 0.000 0.874 46 D CB 0.078 40.880 40.800 0.003 0.000 0.930 46 D HN 0.769 nan 8.370 nan 0.000 0.521 47 T N -2.529 112.024 114.554 -0.000 0.000 2.975 47 T HA 0.264 4.614 4.350 0.000 0.000 0.261 47 T C 0.613 175.312 174.700 -0.001 0.000 0.984 47 T CA -0.233 61.867 62.100 -0.000 0.000 0.911 47 T CB 0.284 69.151 68.868 -0.000 0.000 1.127 47 T HN -0.019 nan 8.240 nan 0.000 0.514 48 V N -1.646 118.267 119.914 -0.002 0.000 3.160 48 V HA 0.608 4.728 4.120 0.000 0.000 0.310 48 V C -1.489 174.604 176.094 -0.001 0.000 1.181 48 V CA -1.444 60.855 62.300 -0.002 0.000 1.047 48 V CB 2.013 33.835 31.823 -0.002 0.000 1.068 48 V HN 0.164 nan 8.190 nan 0.000 0.441 49 Q N 1.844 121.644 119.800 -0.001 0.000 2.288 49 Q HA 0.541 4.881 4.340 0.000 0.000 0.258 49 Q C -0.058 175.943 176.000 0.002 0.000 0.957 49 Q CA 0.002 55.805 55.803 0.001 0.000 0.919 49 Q CB 1.399 30.138 28.738 0.001 0.000 1.185 49 Q HN 1.021 nan 8.270 nan 0.000 0.408 50 T N -0.400 114.157 114.554 0.005 0.000 2.932 50 T HA 0.649 4.999 4.350 0.000 0.000 0.289 50 T C -0.118 174.592 174.700 0.016 0.000 1.039 50 T CA -1.157 60.947 62.100 0.007 0.000 1.024 50 T CB 1.680 70.552 68.868 0.007 0.000 1.090 50 T HN 0.678 nan 8.240 nan 0.000 0.496 51 R N 0.537 121.048 120.500 0.017 0.000 2.541 51 R HA 0.421 4.761 4.340 0.000 0.000 0.254 51 R C -0.051 176.290 176.300 0.067 0.000 1.130 51 R CA -0.965 55.154 56.100 0.032 0.000 1.152 51 R CB 0.461 30.768 30.300 0.012 0.000 1.222 51 R HN 0.882 nan 8.270 nan 0.000 0.579 52 H N -0.047 119.007 119.070 -0.028 0.000 2.502 52 H HA 0.403 4.959 4.556 0.000 0.000 0.327 52 H C -1.344 173.956 175.328 -0.048 0.000 1.099 52 H CA -0.846 55.179 56.048 -0.038 0.000 1.323 52 H CB 1.445 31.187 29.762 -0.034 0.000 1.450 52 H HN 0.225 nan 8.280 nan 0.000 0.502 53 V N 5.901 125.575 119.914 -0.399 0.000 2.577 53 V HA 0.133 4.253 4.120 0.000 0.000 0.303 53 V C -0.311 175.457 176.094 -0.543 0.000 1.042 53 V CA -0.892 61.149 62.300 -0.433 0.000 0.872 53 V CB 1.812 33.505 31.823 -0.215 0.000 0.998 53 V HN 0.725 nan 8.190 nan 0.000 0.423 54 K N 3.833 123.895 120.400 -0.564 0.000 2.263 54 K HA 0.297 4.617 4.320 0.000 0.000 0.282 54 K C -0.217 176.021 176.600 -0.603 0.000 1.089 54 K CA -0.299 55.681 56.287 -0.511 0.000 0.907 54 K CB 0.315 32.552 32.500 -0.438 0.000 1.148 54 K HN 0.623 nan 8.250 nan 0.000 0.470 55 N N 3.439 121.831 118.700 -0.513 0.000 2.422 55 N HA 0.076 4.816 4.740 0.000 0.000 0.266 55 N C -0.449 174.780 175.510 -0.469 0.000 1.007 55 N CA -0.058 52.707 53.050 -0.476 0.000 0.941 55 N CB 0.595 38.864 38.487 -0.364 0.000 1.115 55 N HN 0.467 nan 8.380 nan 0.000 0.492 56 Y N 1.024 121.287 120.300 -0.061 0.000 2.462 56 Y HA 0.175 4.725 4.550 0.000 0.000 0.261 56 Y C 0.563 176.546 175.900 0.139 0.000 1.146 56 Y CA -0.322 57.804 58.100 0.044 0.000 1.283 56 Y CB -0.334 38.162 38.460 0.060 0.000 1.090 56 Y HN 0.518 nan 8.280 nan 0.000 0.526 57 H N 0.487 119.614 119.070 0.095 0.000 3.094 57 H HA 0.112 4.668 4.556 0.000 0.000 0.320 57 H C 0.375 175.729 175.328 0.043 0.000 1.000 57 H CA 0.243 56.326 56.048 0.059 0.000 1.413 57 H CB 0.774 30.554 29.762 0.029 0.000 1.405 57 H HN 0.080 nan 8.280 nan 0.000 0.586 58 S N 2.324 118.112 115.700 0.147 0.000 2.568 58 S HA 0.289 4.759 4.470 0.000 0.000 0.302 58 S C 0.515 175.149 174.600 0.057 0.000 1.082 58 S CA -1.107 57.145 58.200 0.086 0.000 1.009 58 S CB 1.431 64.673 63.200 0.070 0.000 1.069 58 S HN 0.703 nan 8.310 nan 0.000 0.500 59 R N 1.793 122.318 120.500 0.042 0.000 2.568 59 R HA 0.136 4.476 4.340 0.000 0.000 0.288 59 R C 1.777 178.091 176.300 0.024 0.000 1.077 59 R CA 0.435 56.552 56.100 0.028 0.000 1.102 59 R CB -0.146 30.166 30.300 0.020 0.000 1.278 59 R HN 0.808 nan 8.270 nan 0.000 0.560 60 S N 1.000 116.715 115.700 0.026 0.000 2.365 60 S HA -0.240 4.230 4.470 0.000 0.000 0.225 60 S C 1.651 176.269 174.600 0.029 0.000 1.039 60 S CA 1.134 59.349 58.200 0.024 0.000 1.033 60 S CB -0.113 63.100 63.200 0.023 0.000 0.887 60 S HN 0.391 nan 8.310 nan 0.000 0.447 61 E N 1.171 121.389 120.200 0.031 0.000 2.516 61 E HA 0.013 4.363 4.350 0.000 0.000 0.199 61 E C 0.966 177.608 176.600 0.069 0.000 1.069 61 E CA 0.681 57.108 56.400 0.046 0.000 0.876 61 E CB -0.027 29.697 29.700 0.039 0.000 0.843 61 E HN 0.821 nan 8.360 nan 0.000 0.530 62 S N -0.539 115.189 115.700 0.047 0.000 2.602 62 S HA 0.076 4.546 4.470 0.000 0.000 0.240 62 S C 0.497 175.114 174.600 0.028 0.000 0.992 62 S CA -0.585 57.636 58.200 0.034 0.000 0.971 62 S CB 0.385 63.580 63.200 -0.009 0.000 0.855 62 S HN 0.085 nan 8.310 nan 0.000 0.481 63 S N 1.052 116.780 115.700 0.046 0.000 2.576 63 S HA 0.398 4.868 4.470 0.000 0.000 0.276 63 S C 1.235 175.875 174.600 0.066 0.000 1.339 63 S CA -0.788 57.431 58.200 0.032 0.000 1.039 63 S CB 0.011 63.225 63.200 0.023 0.000 0.902 63 S HN 0.352 nan 8.310 nan 0.000 0.516 64 I N 1.184 121.772 120.570 0.029 0.000 2.315 64 I HA -0.198 3.972 4.170 0.000 0.000 0.251 64 I C 2.714 178.875 176.117 0.073 0.000 1.125 64 I CA 1.903 63.235 61.300 0.053 0.000 1.392 64 I CB -0.444 37.486 38.000 -0.117 0.000 1.065 64 I HN 0.822 nan 8.210 nan 0.000 0.424 65 E N 1.455 121.668 120.200 0.022 0.000 2.051 65 E HA -0.204 4.146 4.350 0.000 0.000 0.192 65 E C 1.842 178.456 176.600 0.024 0.000 0.991 65 E CA 1.387 57.791 56.400 0.006 0.000 0.799 65 E CB -0.016 29.685 29.700 0.002 0.000 0.748 65 E HN 0.347 nan 8.360 nan 0.000 0.449 66 N N -0.532 118.201 118.700 0.056 0.000 2.512 66 N HA -0.096 4.644 4.740 0.000 0.000 0.183 66 N C 1.212 176.783 175.510 0.102 0.000 1.073 66 N CA 0.476 53.559 53.050 0.056 0.000 0.911 66 N CB -0.103 38.417 38.487 0.055 0.000 0.964 66 N HN 0.232 nan 8.380 nan 0.000 0.447 67 F N 0.882 120.831 119.950 -0.001 0.000 2.270 67 F HA 0.172 4.699 4.527 0.000 0.000 0.295 67 F C 1.782 177.592 175.800 0.016 0.000 1.087 67 F CA 0.679 58.693 58.000 0.023 0.000 1.365 67 F CB 0.005 39.047 39.000 0.070 0.000 1.056 67 F HN -0.124 nan 8.300 nan 0.000 0.506 68 L N -1.192 119.963 121.223 -0.113 0.000 2.408 68 L HA 0.121 4.461 4.340 0.000 0.000 0.215 68 L C 1.472 178.207 176.870 -0.225 0.000 1.081 68 L CA 0.326 55.021 54.840 -0.242 0.000 0.840 68 L CB -0.393 41.592 42.059 -0.124 0.000 1.002 68 L HN -0.107 nan 8.230 nan 0.000 0.468 69 S N 1.476 117.081 115.700 -0.159 0.000 4.053 69 S HA 0.188 4.658 4.470 0.000 0.000 0.184 69 S C -0.015 174.507 174.600 -0.130 0.000 1.324 69 S CA 0.001 58.109 58.200 -0.153 0.000 0.956 69 S CB -0.771 62.359 63.200 -0.117 0.000 1.503 69 S HN 0.191 nan 8.310 nan 0.000 0.440 70 R N 1.089 121.503 120.500 -0.142 0.000 2.522 70 R HA 0.240 4.580 4.340 0.000 0.000 0.283 70 R C -0.695 175.546 176.300 -0.098 0.000 1.074 70 R CA -0.517 55.515 56.100 -0.114 0.000 0.925 70 R CB 1.756 31.987 30.300 -0.114 0.000 1.205 70 R HN 0.222 nan 8.270 nan 0.000 0.436 71 S N 1.511 117.165 115.700 -0.076 0.000 2.552 71 S HA 0.253 4.723 4.470 0.000 0.000 0.289 71 S C -0.132 174.486 174.600 0.029 0.000 1.304 71 S CA 0.015 58.203 58.200 -0.020 0.000 1.063 71 S CB 0.842 64.003 63.200 -0.065 0.000 0.848 71 S HN 0.626 nan 8.310 nan 0.000 0.499 72 A N 2.111 124.997 122.820 0.109 0.000 2.393 72 A HA 0.538 4.858 4.320 0.000 0.000 0.306 72 A C -0.240 177.389 177.584 0.075 0.000 1.050 72 A CA -0.634 51.458 52.037 0.091 0.000 0.724 72 A CB 0.958 19.943 19.000 -0.024 0.000 1.248 72 A HN 0.875 nan 8.150 nan 0.000 0.424 73 C N 2.935 122.225 119.300 -0.018 0.000 2.629 73 C HA 0.417 4.877 4.460 0.000 0.000 0.410 73 C C 1.489 176.233 174.990 -0.411 0.000 1.339 73 C CA 0.581 59.297 59.018 -0.504 0.000 1.810 73 C CB -0.945 26.526 27.740 -0.448 0.000 2.549 73 C HN 1.238 nan 8.230 nan 0.000 0.589 74 V N 3.654 123.258 119.914 -0.517 0.000 3.477 74 V HA 0.423 4.543 4.120 0.000 0.000 0.297 74 V C -0.221 175.663 176.094 -0.350 0.000 1.433 74 V CA -0.091 61.938 62.300 -0.452 0.000 1.052 74 V CB -0.992 30.416 31.823 -0.691 0.000 0.895 74 V HN 0.858 nan 8.190 nan 0.000 0.438 75 Y N 0.951 120.903 120.300 -0.581 0.000 2.661 75 Y HA 0.629 5.179 4.550 0.000 0.000 0.339 75 Y C -1.373 174.151 175.900 -0.627 0.000 1.186 75 Y CA -1.208 56.518 58.100 -0.623 0.000 1.137 75 Y CB 1.741 39.696 38.460 -0.842 0.000 1.354 75 Y HN 0.358 nan 8.280 nan 0.000 0.469 76 M N 3.543 122.201 119.600 -1.570 0.000 2.365 76 M HA 0.969 5.449 4.480 0.000 0.000 0.287 76 M C -1.278 174.422 176.300 -1.000 0.000 1.154 76 M CA -0.391 54.339 55.300 -0.951 0.000 0.941 76 M CB 2.422 34.695 32.600 -0.545 0.000 1.704 76 M HN 0.944 nan 8.290 nan 0.000 0.479 77 G N 1.392 109.923 108.800 -0.449 0.000 2.684 77 G HA2 0.722 4.682 3.960 0.000 0.000 0.290 77 G HA3 0.722 4.682 3.960 0.000 0.000 0.290 77 G C -2.100 172.824 174.900 0.039 0.000 1.425 77 G CA -0.736 44.268 45.100 -0.162 0.000 0.822 77 G HN 0.811 nan 8.290 nan 0.000 0.482 78 E N -0.940 119.314 120.200 0.090 0.000 2.320 78 E HA 0.673 5.023 4.350 0.000 0.000 0.264 78 E C -1.587 175.150 176.600 0.228 0.000 0.923 78 E CA -0.841 55.605 56.400 0.077 0.000 0.796 78 E CB 2.637 32.296 29.700 -0.069 0.000 1.262 78 E HN 0.617 nan 8.360 nan 0.000 0.428 79 Y N -2.055 118.177 120.300 -0.113 0.000 2.558 79 Y HA 0.505 5.055 4.550 0.000 0.000 0.333 79 Y C -1.253 174.568 175.900 -0.132 0.000 1.125 79 Y CA -1.251 56.830 58.100 -0.032 0.000 1.039 79 Y CB 0.413 38.921 38.460 0.080 0.000 1.331 79 Y HN 0.453 nan 8.280 nan 0.000 0.456 80 H N -0.261 118.952 119.070 0.237 0.000 2.567 80 H HA 0.448 5.004 4.556 0.000 0.000 0.345 80 H C 0.983 176.407 175.328 0.159 0.000 1.169 80 H CA -0.156 55.976 56.048 0.141 0.000 1.227 80 H CB 2.081 31.878 29.762 0.059 0.000 1.607 80 H HN 0.908 nan 8.280 nan 0.000 0.534 81 T N -0.528 114.032 114.554 0.010 0.000 2.896 81 T HA -0.032 4.318 4.350 0.000 0.000 0.263 81 T C 0.671 175.360 174.700 -0.018 0.000 1.050 81 T CA 1.374 63.328 62.100 -0.245 0.000 1.140 81 T CB 0.028 68.687 68.868 -0.347 0.000 0.877 81 T HN 0.559 nan 8.240 nan 0.000 0.457 82 T N 0.585 115.169 114.554 0.050 0.000 2.993 82 T HA 0.531 4.881 4.350 0.000 0.000 0.312 82 T C -1.593 173.134 174.700 0.044 0.000 1.115 82 T CA -0.827 61.299 62.100 0.043 0.000 1.027 82 T CB 1.273 70.145 68.868 0.006 0.000 1.116 82 T HN 0.563 nan 8.240 nan 0.000 0.464 83 N N 1.377 120.095 118.700 0.030 0.000 3.348 83 N HA 0.192 4.932 4.740 0.000 0.000 0.233 83 N C 0.661 176.172 175.510 0.000 0.000 1.440 83 N CA -0.106 52.934 53.050 -0.016 0.000 0.887 83 N CB 1.226 39.672 38.487 -0.069 0.000 1.410 83 N HN 0.540 nan 8.380 nan 0.000 0.502 84 S N -0.612 115.078 115.700 -0.017 0.000 2.501 84 S HA -0.031 4.439 4.470 0.000 0.000 0.220 84 S C 0.956 175.560 174.600 0.007 0.000 0.997 84 S CA 0.512 58.712 58.200 -0.000 0.000 0.919 84 S CB 0.054 63.250 63.200 -0.008 0.000 0.778 84 S HN 0.590 nan 8.310 nan 0.000 0.523 85 D N 0.726 121.121 120.400 -0.008 0.000 2.363 85 D HA -0.041 4.599 4.640 0.000 0.000 0.220 85 D C 1.149 177.462 176.300 0.020 0.000 0.994 85 D CA 0.401 54.400 54.000 -0.002 0.000 0.890 85 D CB -0.056 40.726 40.800 -0.030 0.000 0.906 85 D HN 0.141 nan 8.370 nan 0.000 0.530 86 Q N -0.805 119.023 119.800 0.047 0.000 1.914 86 Q HA -0.268 4.072 4.340 0.000 0.000 0.171 86 Q C 1.755 177.776 176.000 0.035 0.000 2.928 86 Q CA 2.551 58.413 55.803 0.099 0.000 0.246 86 Q CB -1.835 26.983 28.738 0.134 0.000 0.256 86 Q HN 0.338 nan 8.270 nan 0.000 0.386 87 T N 0.708 115.230 114.554 -0.053 0.000 2.788 87 T HA -0.108 4.242 4.350 0.000 0.000 0.268 87 T C 1.488 175.946 174.700 -0.403 0.000 1.044 87 T CA 1.649 63.586 62.100 -0.273 0.000 1.139 87 T CB -0.135 68.667 68.868 -0.110 0.000 0.867 87 T HN 0.278 nan 8.240 nan 0.000 0.454 88 K N 0.775 121.096 120.400 -0.132 0.000 2.525 88 K HA 0.205 4.525 4.320 0.000 0.000 0.192 88 K C 1.358 178.042 176.600 0.140 0.000 1.029 88 K CA 0.214 56.511 56.287 0.017 0.000 1.029 88 K CB -0.004 32.518 32.500 0.037 0.000 0.814 88 K HN 0.342 nan 8.250 nan 0.000 0.503 89 L N 0.574 121.812 121.223 0.024 0.000 2.591 89 L HA 0.150 4.490 4.340 0.000 0.000 0.228 89 L C -0.063 177.024 176.870 0.362 0.000 1.133 89 L CA -0.043 54.939 54.840 0.236 0.000 0.880 89 L CB -0.052 42.168 42.059 0.267 0.000 1.033 89 L HN 0.084 nan 8.230 nan 0.000 0.450 90 F N -2.457 117.663 119.950 0.283 0.000 2.693 90 F HA 0.781 5.308 4.527 0.000 0.000 0.309 90 F C -0.749 175.131 175.800 0.133 0.000 1.129 90 F CA -1.561 56.540 58.000 0.168 0.000 0.948 90 F CB 0.578 39.731 39.000 0.255 0.000 1.315 90 F HN -0.280 nan 8.300 nan 0.000 0.447 91 A N 1.318 124.250 122.820 0.188 0.000 2.311 91 A HA 0.946 5.266 4.320 0.000 0.000 0.334 91 A C -0.625 177.060 177.584 0.168 0.000 1.139 91 A CA -0.137 52.013 52.037 0.188 0.000 0.830 91 A CB 1.068 20.182 19.000 0.191 0.000 1.234 91 A HN 1.841 nan 8.150 nan 0.000 0.483 92 S N -0.363 115.406 115.700 0.115 0.000 2.548 92 S HA 0.717 5.188 4.470 0.000 0.000 0.278 92 S C -0.987 173.622 174.600 0.015 0.000 1.150 92 S CA -0.558 57.459 58.200 -0.305 0.000 0.907 92 S CB 0.054 62.594 63.200 -1.099 0.000 1.108 92 S HN 1.819 nan 8.310 nan 0.000 0.459 93 W N 0.357 121.421 121.300 -0.392 0.000 3.018 93 W HA 0.819 5.479 4.660 0.000 0.000 0.382 93 W C -1.455 174.920 176.519 -0.240 0.000 1.161 93 W CA -0.988 56.137 57.345 -0.367 0.000 1.144 93 W CB 0.393 29.363 29.460 -0.816 0.000 1.499 93 W HN 0.635 nan 8.180 nan 0.000 0.596 94 T N 1.371 115.899 114.554 -0.043 0.000 2.770 94 T HA 0.488 4.838 4.350 0.000 0.000 0.283 94 T C -0.184 174.527 174.700 0.019 0.000 0.988 94 T CA -0.577 61.491 62.100 -0.053 0.000 0.957 94 T CB 0.937 69.824 68.868 0.032 0.000 0.930 94 T HN 0.443 nan 8.240 nan 0.000 0.443 95 I N 3.604 124.161 120.570 -0.021 0.000 2.741 95 I HA 0.257 4.427 4.170 0.000 0.000 0.288 95 I C 0.886 177.079 176.117 0.128 0.000 1.192 95 I CA 0.740 62.094 61.300 0.090 0.000 1.426 95 I CB 0.022 38.093 38.000 0.119 0.000 1.367 95 I HN 0.914 nan 8.210 nan 0.000 0.563 96 S N 4.440 120.216 115.700 0.127 0.000 2.611 96 S HA 0.618 5.088 4.470 0.000 0.000 0.270 96 S C -0.496 174.097 174.600 -0.011 0.000 1.131 96 S CA -0.287 57.975 58.200 0.103 0.000 0.826 96 S CB 1.395 64.660 63.200 0.108 0.000 1.095 96 S HN 0.689 nan 8.310 nan 0.000 0.461 97 A N 1.060 123.847 122.820 -0.054 0.000 2.630 97 A HA 0.445 4.765 4.320 0.000 0.000 0.290 97 A C 1.099 178.554 177.584 -0.215 0.000 1.267 97 A CA -0.511 51.443 52.037 -0.139 0.000 0.950 97 A CB -0.277 18.707 19.000 -0.028 0.000 1.144 97 A HN 0.683 nan 8.150 nan 0.000 0.527 98 R N -0.352 120.013 120.500 -0.225 0.000 2.359 98 R HA 0.204 4.544 4.340 0.000 0.000 0.231 98 R C 1.023 177.180 176.300 -0.239 0.000 0.913 98 R CA -0.084 55.838 56.100 -0.296 0.000 1.075 98 R CB 0.255 30.360 30.300 -0.325 0.000 1.087 98 R HN 0.332 nan 8.270 nan 0.000 0.515 99 R N -0.200 120.194 120.500 -0.177 0.000 2.334 99 R HA 0.269 4.609 4.340 0.000 0.000 0.212 99 R C 0.092 176.283 176.300 -0.181 0.000 0.897 99 R CA 0.373 56.388 56.100 -0.142 0.000 1.056 99 R CB 0.639 30.909 30.300 -0.050 0.000 1.046 99 R HN 0.005 nan 8.270 nan 0.000 0.513 100 M N 0.426 119.897 119.600 -0.214 0.000 2.259 100 M HA 0.133 4.613 4.480 0.000 0.000 0.304 100 M C 0.954 177.133 176.300 -0.202 0.000 1.019 100 M CA -0.294 54.887 55.300 -0.199 0.000 0.922 100 M CB 2.075 34.546 32.600 -0.215 0.000 1.600 100 M HN -0.227 nan 8.290 nan 0.000 0.433 101 V N 4.341 124.160 119.914 -0.159 0.000 2.307 101 V HA -0.256 3.864 4.120 0.000 0.000 0.245 101 V C 1.945 178.005 176.094 -0.057 0.000 1.045 101 V CA 2.194 64.416 62.300 -0.130 0.000 1.024 101 V CB -0.086 31.754 31.823 0.029 0.000 0.651 101 V HN 0.946 nan 8.190 nan 0.000 0.449 102 Q N -1.040 118.734 119.800 -0.043 0.000 2.029 102 Q HA -0.297 4.043 4.340 0.000 0.000 0.209 102 Q C 2.369 178.345 176.000 -0.041 0.000 0.999 102 Q CA 2.331 58.119 55.803 -0.025 0.000 0.857 102 Q CB -0.363 28.351 28.738 -0.039 0.000 0.926 102 Q HN 0.485 nan 8.270 nan 0.000 0.415 103 M N 0.288 119.840 119.600 -0.079 0.000 2.117 103 M HA -0.173 4.307 4.480 0.000 0.000 0.262 103 M C 2.141 178.405 176.300 -0.061 0.000 1.065 103 M CA 1.640 56.892 55.300 -0.080 0.000 1.114 103 M CB -0.721 31.818 32.600 -0.102 0.000 1.361 103 M HN 0.140 nan 8.290 nan 0.000 0.408 104 R N -0.451 119.980 120.500 -0.116 0.000 2.080 104 R HA -0.182 4.158 4.340 0.000 0.000 0.236 104 R C 2.354 178.646 176.300 -0.013 0.000 1.137 104 R CA 1.912 57.920 56.100 -0.154 0.000 0.943 104 R CB -0.314 29.754 30.300 -0.386 0.000 0.846 104 R HN 0.274 nan 8.270 nan 0.000 0.431 105 R N 0.401 120.950 120.500 0.080 0.000 2.096 105 R HA -0.111 4.229 4.340 0.000 0.000 0.235 105 R C 2.122 178.512 176.300 0.151 0.000 1.127 105 R CA 1.634 57.852 56.100 0.197 0.000 0.968 105 R CB 0.046 30.474 30.300 0.214 0.000 0.861 105 R HN 0.207 nan 8.270 nan 0.000 0.440 106 K N 0.301 120.773 120.400 0.120 0.000 2.002 106 K HA -0.153 4.168 4.320 0.000 0.000 0.209 106 K C 2.149 178.912 176.600 0.271 0.000 1.048 106 K CA 1.437 57.835 56.287 0.185 0.000 0.930 106 K CB -0.258 32.222 32.500 -0.033 0.000 0.714 106 K HN 0.212 nan 8.250 nan 0.000 0.438 107 L N 1.133 122.484 121.223 0.215 0.000 2.042 107 L HA -0.184 4.156 4.340 0.000 0.000 0.210 107 L C 1.947 179.004 176.870 0.312 0.000 1.076 107 L CA 1.297 56.332 54.840 0.324 0.000 0.749 107 L CB -0.397 41.795 42.059 0.221 0.000 0.893 107 L HN 0.226 nan 8.230 nan 0.000 0.432 108 E N 0.015 120.327 120.200 0.187 0.000 2.533 108 E HA -0.121 4.229 4.350 0.000 0.000 0.201 108 E C 1.921 178.644 176.600 0.205 0.000 1.097 108 E CA 0.269 56.814 56.400 0.242 0.000 0.887 108 E CB -0.032 29.830 29.700 0.270 0.000 0.855 108 E HN 0.561 nan 8.360 nan 0.000 0.540 109 I N 0.091 120.633 120.570 -0.047 0.000 3.059 109 I HA -0.079 4.091 4.170 0.000 0.000 0.270 109 I C 0.031 175.782 176.117 -0.611 0.000 1.238 109 I CA 0.366 61.420 61.300 -0.410 0.000 1.478 109 I CB 0.300 37.887 38.000 -0.689 0.000 1.097 109 I HN -0.045 nan 8.210 nan 0.000 0.455 110 F N -0.997 119.084 119.950 0.219 0.000 2.508 110 F HA 0.283 4.810 4.527 0.000 0.000 0.325 110 F C 1.427 177.371 175.800 0.241 0.000 1.090 110 F CA -0.741 57.384 58.000 0.209 0.000 0.945 110 F CB 1.055 40.197 39.000 0.235 0.000 1.156 110 F HN -0.349 nan 8.300 nan 0.000 0.463 111 T N 0.110 114.841 114.554 0.294 0.000 2.812 111 T HA -0.054 4.296 4.350 0.000 0.000 0.264 111 T C -0.436 174.213 174.700 -0.085 0.000 1.042 111 T CA 1.457 63.577 62.100 0.033 0.000 1.140 111 T CB -0.217 68.424 68.868 -0.378 0.000 0.870 111 T HN 0.307 nan 8.240 nan 0.000 0.445 112 Y N 0.466 121.041 120.300 0.457 0.000 2.462 112 Y HA 0.606 5.156 4.550 0.000 0.000 0.346 112 Y C -0.338 175.883 175.900 0.536 0.000 0.976 112 Y CA -1.991 56.360 58.100 0.419 0.000 1.044 112 Y CB 1.639 40.260 38.460 0.269 0.000 1.230 112 Y HN -0.097 nan 8.280 nan 0.000 0.455 113 V N -0.073 120.198 119.914 0.596 0.000 3.049 113 V HA 0.759 4.879 4.120 0.000 0.000 0.309 113 V C -1.073 175.143 176.094 0.204 0.000 1.148 113 V CA -1.219 61.337 62.300 0.427 0.000 0.990 113 V CB 2.308 34.394 31.823 0.438 0.000 1.039 113 V HN 0.867 nan 8.190 nan 0.000 0.430 114 R N 2.655 123.167 120.500 0.020 0.000 2.574 114 R HA 0.828 5.169 4.340 0.000 0.000 0.288 114 R C -1.957 174.195 176.300 -0.246 0.000 1.004 114 R CA -0.401 55.439 56.100 -0.432 0.000 0.895 114 R CB 2.018 32.034 30.300 -0.474 0.000 1.191 114 R HN 1.123 nan 8.270 nan 0.000 0.444 115 F N -0.377 119.612 119.950 0.065 0.000 2.829 115 F HA 0.384 4.911 4.527 0.000 0.000 0.319 115 F C -1.659 174.287 175.800 0.242 0.000 1.153 115 F CA -1.466 56.612 58.000 0.130 0.000 0.912 115 F CB 0.463 39.521 39.000 0.096 0.000 1.292 115 F HN 0.266 nan 8.300 nan 0.000 0.447 116 D N 1.028 121.705 120.400 0.463 0.000 2.348 116 D HA 0.643 5.283 4.640 0.000 0.000 0.249 116 D C -0.725 175.702 176.300 0.211 0.000 1.110 116 D CA -0.158 54.026 54.000 0.306 0.000 0.967 116 D CB 2.322 43.252 40.800 0.217 0.000 1.139 116 D HN 0.449 nan 8.370 nan 0.000 0.466 117 V N 0.523 120.467 119.914 0.050 0.000 2.638 117 V HA 0.199 4.320 4.120 0.000 0.000 0.306 117 V C -0.124 175.860 176.094 -0.184 0.000 1.052 117 V CA -0.887 61.322 62.300 -0.153 0.000 0.885 117 V CB 1.978 33.591 31.823 -0.350 0.000 0.999 117 V HN 0.466 nan 8.190 nan 0.000 0.424 118 E N 3.709 123.794 120.200 -0.192 0.000 2.081 118 E HA 0.514 4.864 4.350 0.000 0.000 0.281 118 E C -1.278 175.249 176.600 -0.121 0.000 0.986 118 E CA -0.405 55.916 56.400 -0.131 0.000 0.796 118 E CB 1.495 31.129 29.700 -0.111 0.000 1.085 118 E HN 0.529 nan 8.360 nan 0.000 0.398 119 V N 4.488 124.335 119.914 -0.110 0.000 2.407 119 V HA 0.334 4.454 4.120 0.000 0.000 0.278 119 V C 0.014 176.038 176.094 -0.118 0.000 1.037 119 V CA -0.441 61.798 62.300 -0.101 0.000 0.900 119 V CB 1.540 33.285 31.823 -0.130 0.000 0.983 119 V HN 0.727 nan 8.190 nan 0.000 0.459 120 T N 5.136 119.607 114.554 -0.140 0.000 2.861 120 T HA 0.666 5.016 4.350 0.000 0.000 0.287 120 T C -0.891 173.735 174.700 -0.123 0.000 1.003 120 T CA -0.233 61.821 62.100 -0.076 0.000 0.977 120 T CB 1.142 69.983 68.868 -0.045 0.000 0.996 120 T HN 0.276 nan 8.240 nan 0.000 0.448 121 F N 1.494 121.461 119.950 0.029 0.000 2.458 121 F HA 0.614 5.141 4.527 0.000 0.000 0.336 121 F C -0.098 175.645 175.800 -0.095 0.000 1.114 121 F CA -0.965 57.038 58.000 0.004 0.000 0.987 121 F CB 1.710 40.646 39.000 -0.108 0.000 1.130 121 F HN 0.188 nan 8.300 nan 0.000 0.458 122 V N 5.523 125.565 119.914 0.213 0.000 2.350 122 V HA 0.427 4.547 4.120 0.000 0.000 0.285 122 V C -0.146 175.955 176.094 0.012 0.000 1.014 122 V CA -0.608 61.732 62.300 0.066 0.000 0.831 122 V CB 1.335 33.258 31.823 0.166 0.000 1.000 122 V HN 0.544 nan 8.190 nan 0.000 0.433 123 I N 5.040 125.530 120.570 -0.134 0.000 2.404 123 I HA 0.646 4.816 4.170 0.000 0.000 0.293 123 I C 0.155 176.299 176.117 0.046 0.000 0.992 123 I CA -0.206 61.037 61.300 -0.094 0.000 1.149 123 I CB 2.357 40.182 38.000 -0.292 0.000 1.315 123 I HN 0.702 nan 8.210 nan 0.000 0.446 124 T N 1.064 115.642 114.554 0.040 0.000 2.903 124 T HA 0.693 5.043 4.350 0.000 0.000 0.299 124 T C -0.589 174.143 174.700 0.053 0.000 1.093 124 T CA -0.742 61.403 62.100 0.075 0.000 1.002 124 T CB 1.980 70.875 68.868 0.046 0.000 1.127 124 T HN 0.425 nan 8.240 nan 0.000 0.488 125 S N 0.899 116.645 115.700 0.077 0.000 2.570 125 S HA 0.794 5.264 4.470 0.000 0.000 0.286 125 S C -1.038 173.576 174.600 0.025 0.000 1.099 125 S CA -1.168 57.064 58.200 0.053 0.000 0.913 125 S CB 1.789 65.062 63.200 0.121 0.000 1.085 125 S HN 1.074 nan 8.310 nan 0.000 0.480 126 K N 0.685 121.083 120.400 -0.002 0.000 2.482 126 K HA 0.509 4.829 4.320 0.000 0.000 0.257 126 K C -1.331 175.265 176.600 -0.007 0.000 0.969 126 K CA -0.921 55.364 56.287 -0.002 0.000 0.842 126 K CB 1.705 34.199 32.500 -0.009 0.000 1.359 126 K HN 0.580 nan 8.250 nan 0.000 0.441 127 Q N 1.908 121.707 119.800 -0.003 0.000 2.256 127 Q HA 0.121 4.461 4.340 0.000 0.000 0.254 127 Q C -0.910 175.092 176.000 0.003 0.000 0.916 127 Q CA -0.534 55.266 55.803 -0.004 0.000 0.932 127 Q CB 1.101 29.837 28.738 -0.004 0.000 1.207 127 Q HN 0.517 nan 8.270 nan 0.000 0.426 128 D N 2.722 123.129 120.400 0.011 0.000 2.382 128 D HA -0.024 4.616 4.640 0.000 0.000 0.240 128 D C -0.268 176.039 176.300 0.011 0.000 1.146 128 D CA 0.150 54.163 54.000 0.021 0.000 0.897 128 D CB 0.828 41.653 40.800 0.042 0.000 1.197 128 D HN 0.482 nan 8.370 nan 0.000 0.432 129 Q N 0.329 120.135 119.800 0.011 0.000 2.332 129 Q HA 0.481 4.821 4.340 0.000 0.000 0.263 129 Q C -0.220 175.782 176.000 0.004 0.000 0.979 129 Q CA 0.005 55.811 55.803 0.006 0.000 0.885 129 Q CB 0.830 29.571 28.738 0.005 0.000 1.218 129 Q HN 0.549 nan 8.270 nan 0.000 0.405 130 G N 0.856 109.656 108.800 0.001 0.000 2.495 130 G HA2 0.277 4.237 3.960 0.000 0.000 0.294 130 G HA3 0.277 4.237 3.960 0.000 0.000 0.294 130 G C 0.048 174.947 174.900 -0.002 0.000 1.397 130 G CA -0.067 45.033 45.100 -0.001 0.000 0.790 130 G HN 0.558 nan 8.290 nan 0.000 0.486 131 T N -1.743 112.809 114.554 -0.002 0.000 2.812 131 T HA 0.036 4.386 4.350 0.000 0.000 0.264 131 T C 1.162 175.860 174.700 -0.003 0.000 1.042 131 T CA 1.456 63.554 62.100 -0.003 0.000 1.140 131 T CB -0.130 68.736 68.868 -0.003 0.000 0.870 131 T HN 0.619 nan 8.240 nan 0.000 0.445 132 Q N 0.516 120.314 119.800 -0.003 0.000 2.290 132 Q HA 0.483 4.823 4.340 0.000 0.000 0.259 132 Q C -0.197 175.800 176.000 -0.004 0.000 0.941 132 Q CA -0.449 55.352 55.803 -0.004 0.000 0.912 132 Q CB 1.044 29.780 28.738 -0.004 0.000 1.244 132 Q HN 0.413 nan 8.270 nan 0.000 0.441 133 L N 2.901 124.122 121.223 -0.004 0.000 2.966 133 L HA 0.405 4.745 4.340 0.000 0.000 0.262 133 L C 0.810 177.676 176.870 -0.005 0.000 1.165 133 L CA -0.204 54.633 54.840 -0.004 0.000 0.978 133 L CB 1.054 43.111 42.059 -0.003 0.000 1.337 133 L HN 0.747 nan 8.230 nan 0.000 0.563 134 G N 1.178 109.975 108.800 -0.006 0.000 2.349 134 G HA2 0.488 4.448 3.960 0.000 0.000 0.281 134 G HA3 0.488 4.448 3.960 0.000 0.000 0.281 134 G C -0.547 174.348 174.900 -0.008 0.000 1.182 134 G CA 0.075 45.171 45.100 -0.006 0.000 0.899 134 G HN 0.294 nan 8.290 nan 0.000 0.455 135 Q N 0.636 120.431 119.800 -0.009 0.000 2.685 135 Q HA 0.526 4.866 4.340 0.000 0.000 0.301 135 Q C -1.941 174.052 176.000 -0.012 0.000 0.924 135 Q CA -1.007 54.789 55.803 -0.012 0.000 0.755 135 Q CB 1.927 30.656 28.738 -0.015 0.000 1.470 135 Q HN 0.265 nan 8.270 nan 0.000 0.434 136 D N 0.762 121.153 120.400 -0.014 0.000 2.552 136 D HA 0.303 4.943 4.640 0.000 0.000 0.285 136 D C -1.479 174.810 176.300 -0.018 0.000 1.206 136 D CA -0.361 53.631 54.000 -0.014 0.000 0.826 136 D CB 0.935 41.727 40.800 -0.012 0.000 1.179 136 D HN 0.547 nan 8.370 nan 0.000 0.508 137 M N 2.470 122.057 119.600 -0.022 0.000 2.162 137 M HA 0.439 4.919 4.480 0.000 0.000 0.356 137 M C -2.211 174.072 176.300 -0.027 0.000 1.303 137 M CA -1.377 53.906 55.300 -0.028 0.000 1.116 137 M CB 0.769 33.347 32.600 -0.036 0.000 1.632 137 M HN 0.078 nan 8.290 nan 0.000 0.469 138 P HA 0.301 nan 4.420 nan 0.000 0.275 138 P C -2.651 174.629 177.300 -0.033 0.000 1.270 138 P CA -0.720 62.363 63.100 -0.029 0.000 0.791 138 P CB -0.539 31.144 31.700 -0.029 0.000 1.089 139 P HA 0.067 nan 4.420 nan 0.000 0.265 139 P C -0.648 176.626 177.300 -0.044 0.000 1.193 139 P CA 0.417 63.490 63.100 -0.044 0.000 0.765 139 P CB 0.190 31.852 31.700 -0.064 0.000 0.823 140 L N 2.793 124.001 121.223 -0.024 0.000 2.331 140 L HA 0.281 4.621 4.340 0.000 0.000 0.278 140 L C 0.597 177.454 176.870 -0.022 0.000 1.106 140 L CA 0.193 55.017 54.840 -0.027 0.000 0.824 140 L CB 0.475 42.552 42.059 0.029 0.000 1.142 140 L HN 0.318 nan 8.230 nan 0.000 0.443 141 T N 1.420 115.947 114.554 -0.045 0.000 2.792 141 T HA 0.450 4.800 4.350 0.000 0.000 0.280 141 T C -0.598 174.133 174.700 0.051 0.000 0.990 141 T CA -0.674 61.460 62.100 0.056 0.000 0.960 141 T CB 0.815 69.720 68.868 0.062 0.000 0.939 141 T HN 0.399 nan 8.240 nan 0.000 0.439 142 H N 1.160 120.371 119.070 0.236 0.000 2.595 142 H HA 0.639 5.195 4.556 0.000 0.000 0.346 142 H C -0.067 175.298 175.328 0.061 0.000 1.181 142 H CA -0.734 55.422 56.048 0.181 0.000 1.242 142 H CB 1.048 30.967 29.762 0.262 0.000 1.652 142 H HN 0.417 nan 8.280 nan 0.000 0.548 143 Q N 1.536 121.327 119.800 -0.015 0.000 2.292 143 Q HA 0.444 4.784 4.340 0.000 0.000 0.270 143 Q C -1.479 174.394 176.000 -0.213 0.000 1.024 143 Q CA -0.551 55.051 55.803 -0.335 0.000 0.768 143 Q CB 1.348 29.808 28.738 -0.463 0.000 1.250 143 Q HN 0.598 nan 8.270 nan 0.000 0.447 144 I N 4.277 124.689 120.570 -0.264 0.000 2.378 144 I HA 0.459 4.629 4.170 0.000 0.000 0.291 144 I C -0.382 175.658 176.117 -0.129 0.000 0.992 144 I CA -0.592 60.577 61.300 -0.219 0.000 1.154 144 I CB 1.789 39.511 38.000 -0.465 0.000 1.315 144 I HN 0.601 nan 8.210 nan 0.000 0.448 145 M N 7.150 126.738 119.600 -0.019 0.000 2.327 145 M HA 0.402 4.882 4.480 0.000 0.000 0.298 145 M C -1.941 174.355 176.300 -0.006 0.000 1.065 145 M CA -0.693 54.593 55.300 -0.022 0.000 0.916 145 M CB 2.149 34.712 32.600 -0.062 0.000 1.630 145 M HN 0.541 nan 8.290 nan 0.000 0.442 146 Y N 5.963 126.194 120.300 -0.114 0.000 2.328 146 Y HA 0.616 5.166 4.550 0.000 0.000 0.337 146 Y C -1.468 174.350 175.900 -0.137 0.000 1.008 146 Y CA -0.962 57.069 58.100 -0.114 0.000 1.129 146 Y CB 0.814 39.239 38.460 -0.058 0.000 1.185 146 Y HN 0.620 nan 8.280 nan 0.000 0.476 147 I N 9.877 130.033 120.570 -0.690 0.000 2.371 147 I HA 0.312 4.482 4.170 0.000 0.000 0.282 147 I C -2.396 173.227 176.117 -0.823 0.000 1.031 147 I CA -2.158 58.737 61.300 -0.676 0.000 1.180 147 I CB 1.170 38.891 38.000 -0.465 0.000 1.336 147 I HN 0.493 nan 8.210 nan 0.000 0.467 148 P HA 0.041 nan 4.420 nan 0.000 0.268 148 P C -2.325 174.798 177.300 -0.294 0.000 1.208 148 P CA -0.798 61.977 63.100 -0.542 0.000 0.777 148 P CB -0.241 31.268 31.700 -0.318 0.000 0.875 149 P HA -0.030 nan 4.420 nan 0.000 0.260 149 P C 0.802 178.021 177.300 -0.136 0.000 1.185 149 P CA 1.133 64.155 63.100 -0.131 0.000 0.763 149 P CB -0.052 31.599 31.700 -0.082 0.000 0.776 150 G N 2.057 110.772 108.800 -0.141 0.000 2.231 150 G HA2 -0.115 3.845 3.960 0.000 0.000 0.206 150 G HA3 -0.115 3.845 3.960 0.000 0.000 0.206 150 G C 0.425 175.242 174.900 -0.138 0.000 0.996 150 G CA -0.230 44.795 45.100 -0.124 0.000 0.645 150 G HN 0.867 nan 8.290 nan 0.000 0.498 151 G N 0.685 109.376 108.800 -0.183 0.000 2.507 151 G HA2 0.627 4.587 3.960 0.000 0.000 0.271 151 G HA3 0.627 4.587 3.960 0.000 0.000 0.271 151 G C -1.787 172.980 174.900 -0.222 0.000 1.189 151 G CA -0.596 44.383 45.100 -0.202 0.000 0.859 151 G HN 0.235 nan 8.290 nan 0.000 0.542 152 P HA 0.207 nan 4.420 nan 0.000 0.268 152 P C -0.335 176.723 177.300 -0.403 0.000 1.204 152 P CA -0.062 62.904 63.100 -0.224 0.000 0.768 152 P CB 0.905 32.523 31.700 -0.137 0.000 0.842 153 I N 4.873 125.207 120.570 -0.394 0.000 2.336 153 I HA 0.242 4.412 4.170 0.000 0.000 0.292 153 I C -2.025 173.704 176.117 -0.647 0.000 0.991 153 I CA -2.623 58.327 61.300 -0.583 0.000 1.227 153 I CB 1.565 39.352 38.000 -0.356 0.000 1.366 153 I HN 0.168 nan 8.210 nan 0.000 0.466 154 P HA 0.073 nan 4.420 nan 0.000 0.265 154 P C -0.393 176.646 177.300 -0.435 0.000 1.193 154 P CA 0.008 62.582 63.100 -0.878 0.000 0.765 154 P CB 0.556 31.433 31.700 -1.372 0.000 0.823 155 K N 0.382 120.661 120.400 -0.203 0.000 2.374 155 K HA 0.216 4.536 4.320 0.000 0.000 0.202 155 K C 0.164 176.879 176.600 0.193 0.000 1.040 155 K CA 0.062 56.371 56.287 0.036 0.000 1.085 155 K CB 0.465 32.998 32.500 0.055 0.000 0.873 155 K HN 0.639 nan 8.250 nan 0.000 0.539 156 S N -1.764 114.033 115.700 0.163 0.000 2.615 156 S HA 0.062 4.532 4.470 0.000 0.000 0.268 156 S C 0.677 175.493 174.600 0.360 0.000 1.146 156 S CA -0.662 57.758 58.200 0.367 0.000 0.818 156 S CB 0.894 64.248 63.200 0.257 0.000 1.111 156 S HN -0.116 nan 8.310 nan 0.000 0.465 157 V N -1.084 119.070 119.914 0.399 0.000 3.241 157 V HA 0.110 4.230 4.120 0.000 0.000 0.269 157 V C 1.553 177.667 176.094 0.034 0.000 1.151 157 V CA 1.708 64.128 62.300 0.201 0.000 1.158 157 V CB -1.762 30.152 31.823 0.151 0.000 0.764 157 V HN 1.245 nan 8.190 nan 0.000 0.508 158 T N -3.821 110.836 114.554 0.171 0.000 3.132 158 T HA 0.175 4.525 4.350 0.000 0.000 0.274 158 T C 0.448 175.282 174.700 0.223 0.000 1.011 158 T CA -0.247 61.938 62.100 0.141 0.000 0.899 158 T CB -0.321 68.609 68.868 0.103 0.000 1.089 158 T HN 0.514 nan 8.240 nan 0.000 0.543 159 D N 1.574 122.148 120.400 0.291 0.000 2.449 159 D HA -0.062 4.578 4.640 0.000 0.000 0.236 159 D C 1.204 177.574 176.300 0.117 0.000 1.149 159 D CA -0.017 54.076 54.000 0.155 0.000 0.878 159 D CB 0.712 41.484 40.800 -0.046 0.000 1.198 159 D HN 0.495 nan 8.370 nan 0.000 0.446 160 Y N 1.377 121.709 120.300 0.053 0.000 2.384 160 Y HA -0.131 4.419 4.550 0.000 0.000 0.289 160 Y C 2.143 178.043 175.900 -0.000 0.000 1.152 160 Y CA 1.142 59.265 58.100 0.039 0.000 1.258 160 Y CB -1.103 37.357 38.460 0.000 0.000 0.979 160 Y HN 0.288 nan 8.280 nan 0.000 0.549 161 T N 0.248 114.075 114.554 -1.211 0.000 2.822 161 T HA -0.231 4.119 4.350 0.000 0.000 0.270 161 T C 0.795 175.151 174.700 -0.574 0.000 1.064 161 T CA 1.937 63.370 62.100 -1.113 0.000 1.131 161 T CB -0.558 67.563 68.868 -1.245 0.000 0.858 161 T HN 0.701 nan 8.240 nan 0.000 0.483 162 W N 1.383 122.501 121.300 -0.303 0.000 2.961 162 W HA 0.155 4.815 4.660 0.000 0.000 0.240 162 W C 2.232 178.726 176.519 -0.042 0.000 1.305 162 W CA -0.322 56.927 57.345 -0.159 0.000 1.465 162 W CB -0.269 29.131 29.460 -0.099 0.000 1.135 162 W HN 0.347 nan 8.180 nan 0.000 0.688 163 Q N -0.027 119.846 119.800 0.122 0.000 2.364 163 Q HA -0.121 4.219 4.340 0.000 0.000 0.209 163 Q C 1.256 177.322 176.000 0.111 0.000 0.977 163 Q CA 1.624 57.504 55.803 0.128 0.000 0.885 163 Q CB -0.465 28.334 28.738 0.102 0.000 0.941 163 Q HN 0.239 nan 8.270 nan 0.000 0.464 164 T N -1.313 113.272 114.554 0.052 0.000 3.669 164 T HA -0.259 4.091 4.350 0.000 0.000 0.371 164 T C 1.053 175.781 174.700 0.048 0.000 0.763 164 T CA 0.508 62.627 62.100 0.033 0.000 1.877 164 T CB -2.184 66.738 68.868 0.090 0.000 1.799 164 T HN 0.527 nan 8.240 nan 0.000 0.720 165 S N -0.543 115.178 115.700 0.035 0.000 2.440 165 S HA -0.148 4.322 4.470 0.000 0.000 0.238 165 S C 1.603 176.219 174.600 0.027 0.000 1.010 165 S CA 1.429 59.652 58.200 0.038 0.000 0.972 165 S CB -0.242 62.978 63.200 0.033 0.000 0.774 165 S HN 0.746 nan 8.310 nan 0.000 0.501 166 T N 0.195 114.753 114.554 0.007 0.000 3.098 166 T HA 0.272 4.622 4.350 0.000 0.000 0.256 166 T C 0.070 174.766 174.700 -0.006 0.000 0.921 166 T CA -0.494 61.606 62.100 0.001 0.000 0.916 166 T CB -0.116 68.744 68.868 -0.014 0.000 1.246 166 T HN 0.267 nan 8.240 nan 0.000 0.511 167 N N 3.156 121.834 118.700 -0.038 0.000 2.453 167 N HA 0.230 4.970 4.740 0.000 0.000 0.253 167 N C -2.619 172.905 175.510 0.022 0.000 1.252 167 N CA -1.169 51.852 53.050 -0.048 0.000 0.917 167 N CB 0.357 38.764 38.487 -0.134 0.000 1.117 167 N HN 0.220 nan 8.380 nan 0.000 0.442 168 P HA 0.256 nan 4.420 nan 0.000 0.290 168 P C -0.838 176.510 177.300 0.080 0.000 1.276 168 P CA -0.258 62.901 63.100 0.098 0.000 0.808 168 P CB 1.128 32.906 31.700 0.130 0.000 0.966 169 S N 2.086 117.826 115.700 0.066 0.000 2.632 169 S HA 0.655 5.125 4.470 0.000 0.000 0.289 169 S C -0.299 174.285 174.600 -0.025 0.000 1.115 169 S CA -0.651 57.537 58.200 -0.019 0.000 0.889 169 S CB 1.084 64.235 63.200 -0.083 0.000 1.116 169 S HN 0.337 nan 8.310 nan 0.000 0.486 170 I N 2.004 122.478 120.570 -0.161 0.000 2.466 170 I HA 0.433 4.603 4.170 0.000 0.000 0.289 170 I C -1.593 174.406 176.117 -0.196 0.000 1.026 170 I CA -0.418 60.849 61.300 -0.054 0.000 1.078 170 I CB 1.401 39.390 38.000 -0.019 0.000 1.249 170 I HN 0.466 nan 8.210 nan 0.000 0.429 171 F N 5.025 125.063 119.950 0.148 0.000 2.436 171 F HA 0.474 5.001 4.527 0.000 0.000 0.340 171 F C -0.457 175.508 175.800 0.275 0.000 1.113 171 F CA -0.403 57.701 58.000 0.174 0.000 1.022 171 F CB 1.605 40.674 39.000 0.115 0.000 1.128 171 F HN 0.430 nan 8.300 nan 0.000 0.466 172 W N 2.923 124.351 121.300 0.214 0.000 3.256 172 W HA 0.630 5.290 4.660 0.000 0.000 0.324 172 W C -1.717 174.923 176.519 0.203 0.000 1.196 172 W CA -0.586 56.861 57.345 0.169 0.000 1.206 172 W CB 2.015 31.538 29.460 0.105 0.000 1.385 172 W HN 0.351 nan 8.180 nan 0.000 0.522 173 T N 4.380 118.510 114.554 -0.707 0.000 2.823 173 T HA 0.261 4.611 4.350 0.000 0.000 0.279 173 T C -0.483 173.387 174.700 -1.383 0.000 0.998 173 T CA -0.655 61.021 62.100 -0.706 0.000 0.994 173 T CB 1.400 70.063 68.868 -0.341 0.000 0.960 173 T HN 0.381 nan 8.240 nan 0.000 0.448 174 E N 0.833 120.484 120.200 -0.916 0.000 2.437 174 E HA 0.306 4.656 4.350 0.000 0.000 0.263 174 E C 1.202 177.582 176.600 -0.367 0.000 1.030 174 E CA 0.740 56.725 56.400 -0.691 0.000 0.934 174 E CB 0.318 29.940 29.700 -0.131 0.000 0.943 174 E HN 0.989 nan 8.360 nan 0.000 0.444 175 G N 2.580 111.307 108.800 -0.122 0.000 2.254 175 G HA2 -0.220 3.740 3.960 0.000 0.000 0.225 175 G HA3 -0.220 3.740 3.960 0.000 0.000 0.225 175 G C 0.337 175.255 174.900 0.029 0.000 1.003 175 G CA -0.185 44.901 45.100 -0.024 0.000 0.622 175 G HN 0.514 nan 8.290 nan 0.000 0.507 176 N N 0.957 119.658 118.700 0.002 0.000 2.448 176 N HA 0.604 5.344 4.740 0.000 0.000 0.274 176 N C 0.718 176.466 175.510 0.398 0.000 1.239 176 N CA 0.267 53.405 53.050 0.147 0.000 0.982 176 N CB 0.883 39.409 38.487 0.065 0.000 1.199 176 N HN 0.666 nan 8.380 nan 0.000 0.576 177 A N 0.990 124.007 122.820 0.328 0.000 2.483 177 A HA 0.271 4.591 4.320 0.000 0.000 0.238 177 A C -2.085 175.699 177.584 0.334 0.000 1.070 177 A CA -0.663 51.536 52.037 0.269 0.000 0.770 177 A CB -0.679 18.421 19.000 0.167 0.000 1.008 177 A HN 0.381 nan 8.150 nan 0.000 0.497 178 P HA 0.213 nan 4.420 nan 0.000 0.266 178 P C -2.424 174.791 177.300 -0.141 0.000 1.195 178 P CA -0.546 62.471 63.100 -0.139 0.000 0.768 178 P CB -0.214 31.429 31.700 -0.095 0.000 0.838 179 P HA 0.304 nan 4.420 nan 0.000 0.272 179 P C -0.496 176.843 177.300 0.065 0.000 1.223 179 P CA -0.037 63.004 63.100 -0.098 0.000 0.784 179 P CB 0.648 32.231 31.700 -0.194 0.000 0.923 180 R N 1.795 122.356 120.500 0.101 0.000 2.663 180 R HA 0.720 5.061 4.340 0.000 0.000 0.267 180 R C -1.823 174.529 176.300 0.087 0.000 1.038 180 R CA -0.662 55.489 56.100 0.086 0.000 0.886 180 R CB 1.108 31.429 30.300 0.036 0.000 1.249 180 R HN 0.445 nan 8.270 nan 0.000 0.463 181 M N 0.213 119.850 119.600 0.061 0.000 2.643 181 M HA 0.384 4.864 4.480 0.000 0.000 0.276 181 M C -1.226 175.078 176.300 0.007 0.000 1.200 181 M CA -0.688 54.640 55.300 0.048 0.000 0.863 181 M CB 1.973 34.616 32.600 0.071 0.000 1.711 181 M HN 0.308 nan 8.290 nan 0.000 0.492 182 S N 0.992 116.697 115.700 0.008 0.000 2.578 182 S HA 0.869 5.340 4.470 0.000 0.000 0.283 182 S C -0.877 173.716 174.600 -0.012 0.000 1.195 182 S CA -0.538 57.656 58.200 -0.011 0.000 1.050 182 S CB 0.838 64.047 63.200 0.016 0.000 1.012 182 S HN 0.503 nan 8.310 nan 0.000 0.511 183 I N 4.485 125.035 120.570 -0.034 0.000 2.465 183 I HA 0.452 4.622 4.170 0.000 0.000 0.291 183 I C -2.073 174.064 176.117 0.034 0.000 1.014 183 I CA -2.146 59.133 61.300 -0.034 0.000 1.093 183 I CB 1.918 39.850 38.000 -0.113 0.000 1.267 183 I HN 0.400 nan 8.210 nan 0.000 0.431 184 P HA 0.108 nan 4.420 nan 0.000 0.279 184 P C -0.456 176.940 177.300 0.161 0.000 1.282 184 P CA -0.419 62.753 63.100 0.119 0.000 0.788 184 P CB 0.501 32.254 31.700 0.088 0.000 1.139 185 F N 1.029 120.995 119.950 0.026 0.000 2.519 185 F HA 0.134 4.661 4.527 0.000 0.000 0.375 185 F C 1.081 176.826 175.800 -0.092 0.000 1.084 185 F CA -0.147 57.807 58.000 -0.077 0.000 1.147 185 F CB -0.532 38.368 39.000 -0.166 0.000 1.088 185 F HN 0.141 nan 8.300 nan 0.000 0.555 186 I N 3.861 124.144 120.570 -0.479 0.000 3.883 186 I HA 0.007 4.177 4.170 0.000 0.000 0.326 186 I C 1.013 176.816 176.117 -0.523 0.000 1.283 186 I CA 0.062 61.143 61.300 -0.364 0.000 1.161 186 I CB -0.222 37.738 38.000 -0.068 0.000 1.012 186 I HN 0.546 nan 8.210 nan 0.000 0.421 187 S N 0.430 115.427 115.700 -1.171 0.000 2.573 187 S HA 0.122 4.592 4.470 0.000 0.000 0.277 187 S C 1.335 175.671 174.600 -0.441 0.000 1.346 187 S CA -0.134 57.614 58.200 -0.753 0.000 1.034 187 S CB 0.820 63.453 63.200 -0.946 0.000 0.879 187 S HN 0.281 nan 8.310 nan 0.000 0.528 188 I N 2.346 122.779 120.570 -0.228 0.000 2.617 188 I HA 0.102 4.272 4.170 0.000 0.000 0.256 188 I C 1.472 177.520 176.117 -0.115 0.000 1.167 188 I CA 0.497 61.714 61.300 -0.138 0.000 1.469 188 I CB -0.428 37.516 38.000 -0.093 0.000 1.098 188 I HN 0.694 nan 8.210 nan 0.000 0.436 189 G N -0.365 108.364 108.800 -0.118 0.000 2.568 189 G HA2 0.093 4.053 3.960 0.000 0.000 0.293 189 G HA3 0.093 4.053 3.960 0.000 0.000 0.293 189 G C 0.095 174.998 174.900 0.005 0.000 1.347 189 G CA -0.354 44.707 45.100 -0.065 0.000 1.039 189 G HN 0.114 nan 8.290 nan 0.000 0.523 190 N N -0.345 118.337 118.700 -0.030 0.000 2.412 190 N HA 0.407 5.147 4.740 0.000 0.000 0.184 190 N C 0.199 175.670 175.510 -0.066 0.000 1.101 190 N CA 0.802 53.835 53.050 -0.029 0.000 0.881 190 N CB 0.654 39.043 38.487 -0.162 0.000 0.969 190 N HN 0.663 nan 8.380 nan 0.000 0.459 191 A N -0.599 122.229 122.820 0.013 0.000 2.594 191 A HA 0.454 4.774 4.320 0.000 0.000 0.296 191 A C -1.672 176.025 177.584 0.189 0.000 1.061 191 A CA -0.765 51.272 52.037 0.000 0.000 0.689 191 A CB 0.428 19.291 19.000 -0.228 0.000 1.280 191 A HN 0.038 nan 8.150 nan 0.000 0.406 192 Y N 0.783 121.279 120.300 0.326 0.000 2.497 192 Y HA 0.418 4.968 4.550 0.000 0.000 0.334 192 Y C 1.320 177.383 175.900 0.271 0.000 1.199 192 Y CA 0.674 58.900 58.100 0.210 0.000 1.425 192 Y CB 1.153 39.682 38.460 0.115 0.000 1.291 192 Y HN 0.574 nan 8.280 nan 0.000 0.562 193 S N 2.680 118.629 115.700 0.415 0.000 2.433 193 S HA 0.272 4.742 4.470 0.000 0.000 0.310 193 S C 0.630 175.437 174.600 0.345 0.000 1.097 193 S CA -0.802 57.668 58.200 0.451 0.000 1.103 193 S CB 0.210 63.629 63.200 0.365 0.000 0.992 193 S HN 0.666 nan 8.310 nan 0.000 0.469 194 N N 3.258 122.104 118.700 0.242 0.000 2.446 194 N HA 0.195 4.935 4.740 0.000 0.000 0.179 194 N C -0.809 174.441 175.510 -0.434 0.000 1.054 194 N CA 0.703 53.721 53.050 -0.053 0.000 0.905 194 N CB 0.047 38.458 38.487 -0.127 0.000 0.973 194 N HN 0.538 nan 8.380 nan 0.000 0.448 195 F N -0.959 119.087 119.950 0.160 0.000 2.588 195 F HA 0.347 4.874 4.527 0.000 0.000 0.310 195 F C -0.927 174.978 175.800 0.174 0.000 1.082 195 F CA -1.140 56.930 58.000 0.118 0.000 0.929 195 F CB 1.753 40.765 39.000 0.020 0.000 1.254 195 F HN -0.227 nan 8.300 nan 0.000 0.455 196 Y N 2.028 122.391 120.300 0.104 0.000 2.294 196 Y HA 0.284 4.834 4.550 0.000 0.000 0.329 196 Y C -1.014 174.772 175.900 -0.190 0.000 1.135 196 Y CA -1.436 56.656 58.100 -0.014 0.000 1.213 196 Y CB 0.916 39.336 38.460 -0.067 0.000 1.141 196 Y HN 0.579 nan 8.280 nan 0.000 0.446 197 D N 3.965 124.138 120.400 -0.379 0.000 2.713 197 D HA 0.483 5.123 4.640 0.000 0.000 0.229 197 D C 0.086 176.067 176.300 -0.533 0.000 1.136 197 D CA 0.838 54.638 54.000 -0.334 0.000 1.010 197 D CB -0.244 40.508 40.800 -0.080 0.000 1.084 197 D HN 0.828 nan 8.370 nan 0.000 0.495 198 G N 0.326 108.517 108.800 -1.015 0.000 2.606 198 G HA2 0.500 4.460 3.960 0.000 0.000 0.300 198 G HA3 0.500 4.460 3.960 0.000 0.000 0.300 198 G C -1.582 172.950 174.900 -0.613 0.000 1.360 198 G CA -0.965 43.568 45.100 -0.945 0.000 0.783 198 G HN 0.183 nan 8.290 nan 0.000 0.484 199 W N -0.798 120.542 121.300 0.067 0.000 2.804 199 W HA 0.549 5.209 4.660 0.000 0.000 0.352 199 W C 1.480 178.118 176.519 0.199 0.000 1.153 199 W CA 0.049 57.525 57.345 0.218 0.000 1.119 199 W CB 2.097 31.656 29.460 0.164 0.000 1.448 199 W HN 0.652 nan 8.180 nan 0.000 0.600 200 S N -1.136 114.828 115.700 0.439 0.000 2.421 200 S HA 0.072 4.542 4.470 0.000 0.000 0.224 200 S C 0.312 174.776 174.600 -0.227 0.000 1.035 200 S CA 0.492 58.753 58.200 0.101 0.000 0.953 200 S CB -0.493 62.790 63.200 0.138 0.000 0.810 200 S HN 0.425 nan 8.310 nan 0.000 0.497 201 H N -0.090 118.993 119.070 0.022 0.000 2.481 201 H HA 0.334 4.890 4.556 0.000 0.000 0.339 201 H C 0.114 175.358 175.328 -0.140 0.000 1.131 201 H CA -0.430 55.559 56.048 -0.098 0.000 1.301 201 H CB 0.870 30.625 29.762 -0.013 0.000 1.476 201 H HN 0.261 nan 8.280 nan 0.000 0.529 202 F N 0.635 120.660 119.950 0.125 0.000 2.451 202 F HA -0.149 4.378 4.527 0.000 0.000 0.299 202 F C 2.288 178.125 175.800 0.062 0.000 1.101 202 F CA 0.625 58.682 58.000 0.095 0.000 1.436 202 F CB 0.116 39.155 39.000 0.064 0.000 1.074 202 F HN 0.393 nan 8.300 nan 0.000 0.553 203 S N -0.168 115.640 115.700 0.181 0.000 2.763 203 S HA 0.049 4.519 4.470 0.000 0.000 0.237 203 S C 0.506 175.035 174.600 -0.119 0.000 0.966 203 S CA -0.326 57.903 58.200 0.049 0.000 1.017 203 S CB -0.722 62.497 63.200 0.032 0.000 0.780 203 S HN 0.500 nan 8.310 nan 0.000 0.476 204 Q N 0.592 120.296 119.800 -0.161 0.000 2.475 204 Q HA -0.238 4.102 4.340 0.000 0.000 0.280 204 Q C -0.207 174.968 176.000 -1.374 0.000 1.234 204 Q CA 0.980 56.439 55.803 -0.573 0.000 0.873 204 Q CB -2.119 26.444 28.738 -0.291 0.000 1.256 204 Q HN 1.004 nan 8.270 nan 0.000 0.475 205 N N -2.211 115.919 118.700 -0.950 0.000 3.418 205 N HA 0.783 5.523 4.740 0.000 0.000 0.316 205 N C 0.458 175.875 175.510 -0.155 0.000 1.601 205 N CA 0.078 52.547 53.050 -0.969 0.000 0.805 205 N CB 0.418 38.592 38.487 -0.520 0.000 1.873 205 N HN 0.224 nan 8.380 nan 0.000 0.615 206 G N -0.874 107.927 108.800 0.002 0.000 2.578 206 G HA2 -0.012 3.949 3.960 0.000 0.000 0.232 206 G HA3 -0.012 3.949 3.960 0.000 0.000 0.232 206 G C -1.051 174.136 174.900 0.479 0.000 1.176 206 G CA 0.022 45.275 45.100 0.255 0.000 0.968 206 G HN 1.582 nan 8.290 nan 0.000 0.583 207 V N 0.808 121.038 119.914 0.528 0.000 2.532 207 V HA 0.771 4.891 4.120 0.000 0.000 0.295 207 V C -0.341 176.022 176.094 0.450 0.000 1.041 207 V CA -0.591 61.967 62.300 0.430 0.000 0.926 207 V CB 1.403 33.385 31.823 0.264 0.000 0.992 207 V HN 1.511 nan 8.190 nan 0.000 0.457 208 Y N 6.055 126.389 120.300 0.055 0.000 2.342 208 Y HA 0.750 5.300 4.550 0.000 0.000 0.334 208 Y C 0.508 176.331 175.900 -0.129 0.000 1.067 208 Y CA 0.506 58.370 58.100 -0.394 0.000 1.128 208 Y CB 1.220 39.195 38.460 -0.808 0.000 1.200 208 Y HN 1.485 nan 8.280 nan 0.000 0.464 209 G N 4.080 112.442 108.800 -0.731 0.000 2.660 209 G HA2 -0.373 3.587 3.960 0.000 0.000 0.215 209 G HA3 -0.373 3.587 3.960 0.000 0.000 0.215 209 G C 0.120 175.012 174.900 -0.014 0.000 1.345 209 G CA 0.089 44.934 45.100 -0.426 0.000 0.877 209 G HN 1.019 nan 8.290 nan 0.000 0.549 210 Y N 1.078 121.324 120.300 -0.091 0.000 2.144 210 Y HA -0.305 4.245 4.550 0.000 0.000 0.277 210 Y C 2.754 178.579 175.900 -0.125 0.000 1.229 210 Y CA 3.318 61.362 58.100 -0.092 0.000 1.144 210 Y CB -0.537 37.849 38.460 -0.124 0.000 0.953 210 Y HN 0.612 nan 8.280 nan 0.000 0.515 211 N N -1.321 117.325 118.700 -0.090 0.000 2.104 211 N HA -0.230 4.510 4.740 0.000 0.000 0.190 211 N C 1.875 177.167 175.510 -0.363 0.000 1.024 211 N CA 1.648 54.564 53.050 -0.224 0.000 0.853 211 N CB -0.355 38.114 38.487 -0.030 0.000 1.008 211 N HN 0.552 nan 8.380 nan 0.000 0.424 212 T N 0.126 114.549 114.554 -0.218 0.000 2.849 212 T HA -0.086 4.264 4.350 0.000 0.000 0.270 212 T C 1.653 176.135 174.700 -0.364 0.000 1.066 212 T CA 0.836 62.824 62.100 -0.187 0.000 1.130 212 T CB -0.165 68.675 68.868 -0.047 0.000 0.864 212 T HN 0.169 nan 8.240 nan 0.000 0.481 213 L N 0.162 121.056 121.223 -0.549 0.000 2.446 213 L HA 0.191 4.532 4.340 0.000 0.000 0.219 213 L C 2.323 178.881 176.870 -0.520 0.000 1.116 213 L CA 0.165 54.679 54.840 -0.544 0.000 0.844 213 L CB -0.609 41.102 42.059 -0.579 0.000 0.970 213 L HN 0.468 nan 8.230 nan 0.000 0.457 214 N N -0.414 117.836 118.700 -0.751 0.000 2.052 214 N HA -0.182 4.558 4.740 0.000 0.000 0.213 214 N C -0.260 175.022 175.510 -0.380 0.000 1.207 214 N CA 0.446 53.117 53.050 -0.631 0.000 0.952 214 N CB 0.125 38.224 38.487 -0.646 0.000 0.987 214 N HN 0.155 nan 8.380 nan 0.000 0.392 215 H N -0.717 118.287 119.070 -0.111 0.000 2.882 215 H HA -0.104 4.452 4.556 0.000 0.000 0.340 215 H C -0.475 174.831 175.328 -0.036 0.000 1.195 215 H CA 0.647 56.654 56.048 -0.068 0.000 1.152 215 H CB -1.662 28.048 29.762 -0.085 0.000 1.590 215 H HN 0.489 nan 8.280 nan 0.000 0.421 216 M N -0.093 119.565 119.600 0.095 0.000 2.496 216 M HA 0.292 4.772 4.480 0.000 0.000 0.330 216 M C 1.334 177.738 176.300 0.174 0.000 1.133 216 M CA 0.621 55.992 55.300 0.119 0.000 0.964 216 M CB 1.232 33.890 32.600 0.098 0.000 1.401 216 M HN 0.666 nan 8.290 nan 0.000 0.520 217 G N 2.237 111.091 108.800 0.090 0.000 2.725 217 G HA2 -0.170 3.790 3.960 0.000 0.000 0.220 217 G HA3 -0.170 3.790 3.960 0.000 0.000 0.220 217 G C -0.921 173.988 174.900 0.015 0.000 1.357 217 G CA -0.554 44.545 45.100 -0.002 0.000 0.866 217 G HN 0.543 nan 8.290 nan 0.000 0.548 218 Q N -1.510 118.242 119.800 -0.081 0.000 2.544 218 Q HA 0.805 5.145 4.340 0.000 0.000 0.291 218 Q C -0.832 175.056 176.000 -0.188 0.000 1.068 218 Q CA -1.173 54.540 55.803 -0.149 0.000 0.785 218 Q CB 2.300 30.974 28.738 -0.106 0.000 1.481 218 Q HN 0.745 nan 8.270 nan 0.000 0.430 219 I N 0.964 121.195 120.570 -0.565 0.000 2.474 219 I HA 0.444 4.614 4.170 0.000 0.000 0.294 219 I C -1.408 174.358 176.117 -0.583 0.000 1.005 219 I CA -1.020 59.917 61.300 -0.605 0.000 1.113 219 I CB 1.407 38.733 38.000 -1.123 0.000 1.289 219 I HN 0.551 nan 8.210 nan 0.000 0.436 220 Y N 4.638 124.723 120.300 -0.360 0.000 2.425 220 Y HA 0.623 5.173 4.550 0.000 0.000 0.344 220 Y C -0.313 175.605 175.900 0.030 0.000 0.969 220 Y CA -0.855 57.154 58.100 -0.152 0.000 1.052 220 Y CB 2.211 40.475 38.460 -0.327 0.000 1.215 220 Y HN 0.232 nan 8.280 nan 0.000 0.451 221 V N 5.584 125.605 119.914 0.178 0.000 2.760 221 V HA 0.874 4.994 4.120 0.000 0.000 0.309 221 V C -1.362 174.588 176.094 -0.240 0.000 1.077 221 V CA -0.576 61.702 62.300 -0.037 0.000 0.910 221 V CB 1.902 33.611 31.823 -0.189 0.000 1.008 221 V HN 0.932 nan 8.190 nan 0.000 0.424 222 R N 3.312 123.618 120.500 -0.324 0.000 2.817 222 R HA 0.658 4.998 4.340 0.000 0.000 0.268 222 R C -1.378 174.791 176.300 -0.218 0.000 1.027 222 R CA -0.936 54.974 56.100 -0.316 0.000 0.928 222 R CB 1.335 31.277 30.300 -0.598 0.000 1.228 222 R HN 0.781 nan 8.270 nan 0.000 0.469 223 H N -0.637 118.466 119.070 0.054 0.000 2.505 223 H HA 0.275 4.831 4.556 0.000 0.000 0.355 223 H C 0.480 175.731 175.328 -0.128 0.000 1.179 223 H CA -0.347 55.663 56.048 -0.064 0.000 1.343 223 H CB 1.846 31.571 29.762 -0.062 0.000 1.501 223 H HN 0.317 nan 8.280 nan 0.000 0.569 224 V N 1.107 121.035 119.914 0.023 0.000 3.379 224 V HA -0.069 4.051 4.120 0.000 0.000 0.249 224 V C 1.197 177.293 176.094 0.004 0.000 1.184 224 V CA 0.581 62.884 62.300 0.005 0.000 1.106 224 V CB -0.126 31.753 31.823 0.094 0.000 0.826 224 V HN 0.663 nan 8.190 nan 0.000 0.465 225 N N 1.745 120.445 118.700 0.000 0.000 2.166 225 N HA -0.013 4.727 4.740 0.000 0.000 0.186 225 N C 1.354 176.851 175.510 -0.021 0.000 1.019 225 N CA 1.172 54.211 53.050 -0.020 0.000 0.856 225 N CB -0.382 38.080 38.487 -0.042 0.000 0.993 225 N HN 0.526 nan 8.380 nan 0.000 0.426 226 G N -0.203 108.590 108.800 -0.013 0.000 2.325 226 G HA2 -0.166 3.794 3.960 0.000 0.000 0.274 226 G HA3 -0.166 3.794 3.960 0.000 0.000 0.274 226 G C 0.325 175.211 174.900 -0.022 0.000 0.921 226 G CA 0.788 45.885 45.100 -0.006 0.000 1.340 226 G HN 0.540 nan 8.290 nan 0.000 0.447 227 S N -0.297 115.371 115.700 -0.054 0.000 6.667 227 S HA 0.452 4.922 4.470 0.000 0.000 0.084 227 S C 0.895 175.463 174.600 -0.053 0.000 1.309 227 S CA 1.527 59.702 58.200 -0.041 0.000 1.259 227 S CB -0.363 62.819 63.200 -0.031 0.000 1.772 227 S HN 2.695 nan 8.310 nan 0.000 0.565 228 S N 2.639 118.302 115.700 -0.062 0.000 3.910 228 S HA -0.059 4.411 4.470 0.000 0.000 0.807 228 S C -1.784 172.795 174.600 -0.036 0.000 1.063 228 S CA 0.706 58.872 58.200 -0.057 0.000 1.185 228 S CB -1.314 61.836 63.200 -0.083 0.000 1.659 228 S HN 0.418 nan 8.310 nan 0.000 0.369 229 P HA 0.010 nan 4.420 nan 0.000 0.214 229 P C 0.534 177.824 177.300 -0.016 0.000 1.163 229 P CA 1.318 64.407 63.100 -0.018 0.000 0.889 229 P CB 0.061 31.751 31.700 -0.016 0.000 0.790 230 L N -0.575 120.637 121.223 -0.018 0.000 2.334 230 L HA 0.429 4.770 4.340 0.000 0.000 0.272 230 L C -2.239 174.622 176.870 -0.015 0.000 1.020 230 L CA -2.843 51.989 54.840 -0.014 0.000 0.812 230 L CB 1.055 43.107 42.059 -0.011 0.000 1.264 230 L HN -0.191 nan 8.230 nan 0.000 0.439 231 P HA 0.141 nan 4.420 nan 0.000 0.268 231 P C -1.138 176.169 177.300 0.011 0.000 1.204 231 P CA 0.176 63.282 63.100 0.009 0.000 0.768 231 P CB 0.956 32.668 31.700 0.020 0.000 0.842 232 M N 1.268 120.871 119.600 0.006 0.000 2.631 232 M HA 0.534 5.014 4.480 0.000 0.000 0.288 232 M C -0.078 176.210 176.300 -0.019 0.000 1.260 232 M CA -0.580 54.709 55.300 -0.019 0.000 0.842 232 M CB 2.797 35.354 32.600 -0.072 0.000 1.743 232 M HN 0.273 nan 8.290 nan 0.000 0.461 233 T N 0.068 114.580 114.554 -0.070 0.000 2.993 233 T HA 0.614 4.964 4.350 0.000 0.000 0.312 233 T C -1.390 173.189 174.700 -0.200 0.000 1.115 233 T CA -0.471 61.498 62.100 -0.219 0.000 1.027 233 T CB 1.518 70.196 68.868 -0.317 0.000 1.116 233 T HN 0.632 nan 8.240 nan 0.000 0.464 234 S N 2.398 117.897 115.700 -0.334 0.000 2.578 234 S HA 0.788 5.258 4.470 0.000 0.000 0.301 234 S C -0.544 173.806 174.600 -0.418 0.000 1.091 234 S CA -0.668 57.322 58.200 -0.351 0.000 1.032 234 S CB 1.813 64.738 63.200 -0.458 0.000 1.064 234 S HN 0.847 nan 8.310 nan 0.000 0.508 235 T N 1.578 116.020 114.554 -0.188 0.000 2.848 235 T HA 0.494 4.844 4.350 0.000 0.000 0.285 235 T C -1.036 173.680 174.700 0.027 0.000 0.995 235 T CA -0.422 61.633 62.100 -0.075 0.000 0.970 235 T CB 1.558 70.381 68.868 -0.075 0.000 0.976 235 T HN 0.401 nan 8.240 nan 0.000 0.441 236 V N 4.618 124.613 119.914 0.134 0.000 2.417 236 V HA 0.664 4.784 4.120 0.000 0.000 0.291 236 V C -0.687 175.413 176.094 0.010 0.000 1.024 236 V CA -0.705 61.685 62.300 0.150 0.000 0.861 236 V CB 1.226 33.230 31.823 0.301 0.000 0.985 236 V HN 0.774 nan 8.190 nan 0.000 0.436 237 R N 6.067 126.577 120.500 0.016 0.000 2.437 237 R HA 0.574 4.914 4.340 0.000 0.000 0.310 237 R C -0.715 175.498 176.300 -0.145 0.000 0.955 237 R CA -0.544 55.457 56.100 -0.165 0.000 0.851 237 R CB 1.998 32.209 30.300 -0.147 0.000 1.161 237 R HN 0.841 nan 8.270 nan 0.000 0.446 238 M N 3.624 123.003 119.600 -0.369 0.000 2.294 238 M HA 0.410 4.890 4.480 0.000 0.000 0.335 238 M C -1.731 174.167 176.300 -0.669 0.000 1.079 238 M CA -0.530 54.524 55.300 -0.410 0.000 0.982 238 M CB 1.073 33.574 32.600 -0.165 0.000 1.651 238 M HN 0.526 nan 8.290 nan 0.000 0.437 239 Y N 3.797 123.942 120.300 -0.259 0.000 2.393 239 Y HA 0.604 5.154 4.550 0.000 0.000 0.341 239 Y C -1.045 174.894 175.900 0.065 0.000 0.988 239 Y CA -0.598 57.417 58.100 -0.143 0.000 1.078 239 Y CB 1.515 39.900 38.460 -0.125 0.000 1.203 239 Y HN 0.491 nan 8.280 nan 0.000 0.453 240 F N 2.383 122.298 119.950 -0.059 0.000 2.458 240 F HA 0.466 4.993 4.527 0.000 0.000 0.336 240 F C -0.124 175.601 175.800 -0.125 0.000 1.114 240 F CA -1.906 56.030 58.000 -0.106 0.000 0.987 240 F CB 2.000 40.931 39.000 -0.115 0.000 1.130 240 F HN 0.306 nan 8.300 nan 0.000 0.458 241 K N 6.626 127.004 120.400 -0.035 0.000 2.575 241 K HA 0.393 4.713 4.320 0.000 0.000 0.236 241 K C -2.978 173.461 176.600 -0.268 0.000 0.976 241 K CA -1.851 54.355 56.287 -0.135 0.000 0.985 241 K CB 1.562 33.994 32.500 -0.114 0.000 1.198 241 K HN 0.186 nan 8.250 nan 0.000 0.464 242 P HA 0.037 nan 4.420 nan 0.000 0.271 242 P C -1.477 175.579 177.300 -0.407 0.000 1.218 242 P CA -0.020 62.684 63.100 -0.659 0.000 0.780 242 P CB 0.812 31.692 31.700 -1.367 0.000 0.901 243 K N 0.949 121.153 120.400 -0.325 0.000 2.527 243 K HA 0.377 4.697 4.320 0.000 0.000 0.260 243 K C -0.959 175.467 176.600 -0.290 0.000 0.937 243 K CA -0.933 55.137 56.287 -0.362 0.000 0.826 243 K CB 0.946 33.132 32.500 -0.523 0.000 1.359 243 K HN 0.565 nan 8.250 nan 0.000 0.434 244 H N -0.832 118.247 119.070 0.014 0.000 2.960 244 H HA -0.101 4.455 4.556 0.000 0.000 0.325 244 H C -0.734 174.623 175.328 0.048 0.000 1.301 244 H CA 0.028 56.090 56.048 0.024 0.000 1.190 244 H CB -1.545 28.240 29.762 0.038 0.000 1.462 244 H HN 0.346 nan 8.280 nan 0.000 0.442 245 V N 0.818 120.799 119.914 0.111 0.000 2.785 245 V HA 0.360 4.480 4.120 0.000 0.000 0.300 245 V C 0.688 176.739 176.094 -0.072 0.000 1.062 245 V CA -0.012 62.339 62.300 0.085 0.000 1.029 245 V CB 1.978 33.820 31.823 0.032 0.000 1.024 245 V HN 0.311 nan 8.190 nan 0.000 0.477 246 K N 1.632 121.936 120.400 -0.161 0.000 2.525 246 K HA 0.779 5.099 4.320 0.000 0.000 0.254 246 K C -1.158 175.055 176.600 -0.644 0.000 0.934 246 K CA -0.477 55.507 56.287 -0.505 0.000 0.802 246 K CB 2.447 34.582 32.500 -0.607 0.000 1.295 246 K HN 0.863 nan 8.250 nan 0.000 0.433 247 A N 2.797 125.100 122.820 -0.863 0.000 2.475 247 A HA 0.801 5.121 4.320 0.000 0.000 0.301 247 A C -1.785 175.537 177.584 -0.436 0.000 1.059 247 A CA -0.698 51.012 52.037 -0.545 0.000 0.710 247 A CB 1.285 19.758 19.000 -0.878 0.000 1.288 247 A HN 0.633 nan 8.150 nan 0.000 0.408 248 W N 0.404 121.812 121.300 0.179 0.000 2.950 248 W HA 0.474 5.134 4.660 0.000 0.000 0.340 248 W C 0.276 176.962 176.519 0.279 0.000 1.139 248 W CA -0.139 57.350 57.345 0.240 0.000 1.188 248 W CB 1.669 31.300 29.460 0.286 0.000 1.426 248 W HN 1.355 nan 8.180 nan 0.000 0.531 249 V N 2.884 123.074 119.914 0.460 0.000 5.560 249 V HA -0.191 3.929 4.120 0.000 0.000 0.297 249 V C -2.172 174.051 176.094 0.216 0.000 0.697 249 V CA -0.327 62.139 62.300 0.276 0.000 1.103 249 V CB -1.282 30.675 31.823 0.223 0.000 1.292 249 V HN 0.325 nan 8.190 nan 0.000 0.440 250 P HA 0.399 nan 4.420 nan 0.000 0.272 250 P C -0.391 176.896 177.300 -0.020 0.000 1.223 250 P CA -0.073 63.079 63.100 0.088 0.000 0.784 250 P CB 0.704 32.448 31.700 0.073 0.000 0.923 251 R N 1.573 122.011 120.500 -0.103 0.000 2.836 251 R HA 0.683 5.023 4.340 0.000 0.000 0.269 251 R C -2.544 173.668 176.300 -0.148 0.000 1.010 251 R CA -2.408 53.613 56.100 -0.133 0.000 0.930 251 R CB -0.044 30.138 30.300 -0.197 0.000 1.218 251 R HN 0.263 nan 8.270 nan 0.000 0.473 252 P HA 0.130 nan 4.420 nan 0.000 0.267 252 P C -2.391 174.834 177.300 -0.124 0.000 1.200 252 P CA -0.967 62.056 63.100 -0.130 0.000 0.772 252 P CB -0.187 31.438 31.700 -0.125 0.000 0.855 253 P HA 0.195 nan 4.420 nan 0.000 0.271 253 P C -0.000 177.250 177.300 -0.083 0.000 1.216 253 P CA -0.189 62.866 63.100 -0.075 0.000 0.776 253 P CB 0.330 31.991 31.700 -0.065 0.000 0.881 254 R N 2.777 123.241 120.500 -0.060 0.000 2.480 254 R HA -0.016 4.324 4.340 0.000 0.000 0.303 254 R C 0.676 176.871 176.300 -0.175 0.000 0.985 254 R CA 0.349 56.362 56.100 -0.146 0.000 1.051 254 R CB -0.439 29.741 30.300 -0.201 0.000 0.935 254 R HN 0.413 nan 8.270 nan 0.000 0.410 255 L N 4.806 125.903 121.223 -0.210 0.000 2.200 255 L HA 0.266 4.606 4.340 0.000 0.000 0.200 255 L C -0.066 176.693 176.870 -0.185 0.000 1.072 255 L CA 0.894 55.628 54.840 -0.176 0.000 0.787 255 L CB 0.261 42.217 42.059 -0.172 0.000 0.957 255 L HN 0.683 nan 8.230 nan 0.000 0.459 256 C N 1.396 120.549 119.300 -0.246 0.000 2.466 256 C HA 0.395 4.855 4.460 0.000 0.000 0.379 256 C C 0.427 175.296 174.990 -0.202 0.000 1.251 256 C CA -1.248 57.666 59.018 -0.173 0.000 2.263 256 C CB 0.424 28.078 27.740 -0.143 0.000 2.511 256 C HN 0.384 nan 8.230 nan 0.000 0.573 257 Q N 0.435 120.175 119.800 -0.100 0.000 2.474 257 Q HA 0.135 4.475 4.340 0.000 0.000 0.256 257 Q C -0.737 175.212 176.000 -0.086 0.000 1.048 257 Q CA 0.464 56.216 55.803 -0.086 0.000 0.922 257 Q CB 0.229 28.973 28.738 0.010 0.000 1.288 257 Q HN 0.673 nan 8.270 nan 0.000 0.484 258 Y N 0.912 121.240 120.300 0.045 0.000 2.346 258 Y HA 0.021 4.572 4.550 0.000 0.000 0.330 258 Y C 1.411 177.341 175.900 0.050 0.000 1.178 258 Y CA 0.163 58.295 58.100 0.053 0.000 1.331 258 Y CB 0.646 39.118 38.460 0.020 0.000 1.253 258 Y HN 0.368 nan 8.280 nan 0.000 0.529 259 K N 1.400 121.935 120.400 0.225 0.000 2.313 259 K HA 0.131 4.452 4.320 0.000 0.000 0.197 259 K C -0.335 176.331 176.600 0.109 0.000 1.061 259 K CA 0.537 56.904 56.287 0.134 0.000 0.980 259 K CB 0.029 32.589 32.500 0.099 0.000 0.888 259 K HN 0.894 nan 8.250 nan 0.000 0.502 260 N N -2.415 116.356 118.700 0.119 0.000 3.106 260 N HA 0.301 5.041 4.740 0.000 0.000 0.253 260 N C -0.010 175.527 175.510 0.045 0.000 1.506 260 N CA -0.177 52.914 53.050 0.070 0.000 0.876 260 N CB 0.442 38.967 38.487 0.064 0.000 1.452 260 N HN -0.195 nan 8.380 nan 0.000 0.542 261 A N -0.543 122.287 122.820 0.017 0.000 2.021 261 A HA 0.087 4.407 4.320 0.000 0.000 0.216 261 A C 1.429 179.016 177.584 0.005 0.000 1.163 261 A CA 1.377 53.401 52.037 -0.022 0.000 0.676 261 A CB -0.891 18.097 19.000 -0.021 0.000 0.818 261 A HN 0.738 nan 8.150 nan 0.000 0.453 262 S N -1.832 113.901 115.700 0.054 0.000 2.558 262 S HA 0.174 4.644 4.470 0.000 0.000 0.217 262 S C 0.706 175.368 174.600 0.103 0.000 0.975 262 S CA 0.612 58.865 58.200 0.088 0.000 0.912 262 S CB -0.200 63.056 63.200 0.093 0.000 0.776 262 S HN 0.424 nan 8.310 nan 0.000 0.526 263 T N -0.484 114.132 114.554 0.104 0.000 2.864 263 T HA 0.515 4.865 4.350 0.000 0.000 0.289 263 T C 0.073 174.877 174.700 0.173 0.000 1.082 263 T CA -0.472 61.710 62.100 0.136 0.000 1.009 263 T CB 1.917 70.867 68.868 0.136 0.000 1.234 263 T HN -0.150 nan 8.240 nan 0.000 0.526 264 V N 2.460 122.506 119.914 0.220 0.000 3.647 264 V HA 0.284 4.404 4.120 0.000 0.000 0.279 264 V C 0.398 176.696 176.094 0.340 0.000 1.314 264 V CA -0.157 62.321 62.300 0.297 0.000 1.125 264 V CB -0.811 31.208 31.823 0.327 0.000 0.907 264 V HN 0.719 nan 8.190 nan 0.000 0.434 265 N N 2.394 121.234 118.700 0.233 0.000 2.294 265 N HA 0.148 4.888 4.740 0.000 0.000 0.248 265 N C -0.571 175.059 175.510 0.201 0.000 1.242 265 N CA 0.792 53.914 53.050 0.120 0.000 0.848 265 N CB 0.161 38.669 38.487 0.036 0.000 1.084 265 N HN 0.503 nan 8.380 nan 0.000 0.457 266 F N -2.704 117.263 119.950 0.028 0.000 2.741 266 F HA 0.625 5.152 4.527 0.000 0.000 0.313 266 F C -0.631 175.169 175.800 -0.001 0.000 1.153 266 F CA -1.174 56.825 58.000 -0.001 0.000 0.931 266 F CB 0.701 39.682 39.000 -0.033 0.000 1.335 266 F HN 0.138 nan 8.300 nan 0.000 0.460 267 S N 0.785 116.611 115.700 0.210 0.000 2.593 267 S HA 0.656 5.126 4.470 0.000 0.000 0.297 267 S C -2.856 171.917 174.600 0.288 0.000 1.112 267 S CA -1.312 56.955 58.200 0.111 0.000 1.043 267 S CB 1.449 64.692 63.200 0.071 0.000 1.054 267 S HN 0.426 nan 8.310 nan 0.000 0.516 268 P HA 0.146 nan 4.420 nan 0.000 0.264 268 P C -0.371 176.998 177.300 0.115 0.000 1.193 268 P CA 0.149 63.367 63.100 0.196 0.000 0.763 268 P CB 0.322 32.088 31.700 0.111 0.000 0.810 269 T N -0.609 113.989 114.554 0.073 0.000 2.906 269 T HA 0.368 4.718 4.350 0.000 0.000 0.295 269 T C -0.547 174.151 174.700 -0.004 0.000 1.075 269 T CA -1.035 61.080 62.100 0.023 0.000 1.005 269 T CB 1.000 69.870 68.868 0.004 0.000 1.136 269 T HN 0.036 nan 8.240 nan 0.000 0.498 270 D N 1.895 122.291 120.400 -0.007 0.000 2.443 270 D HA 0.114 4.754 4.640 0.000 0.000 0.239 270 D C 1.507 177.791 176.300 -0.026 0.000 1.136 270 D CA -0.502 53.490 54.000 -0.013 0.000 0.879 270 D CB 0.623 41.417 40.800 -0.010 0.000 1.195 270 D HN 0.375 nan 8.370 nan 0.000 0.443 271 I N 0.472 121.027 120.570 -0.026 0.000 2.286 271 I HA -0.175 3.995 4.170 0.000 0.000 0.248 271 I C 1.449 177.547 176.117 -0.031 0.000 1.115 271 I CA 1.524 62.804 61.300 -0.034 0.000 1.392 271 I CB -0.481 37.502 38.000 -0.029 0.000 1.065 271 I HN 0.429 nan 8.210 nan 0.000 0.418 272 T N -1.342 113.199 114.554 -0.021 0.000 2.661 272 T HA 0.161 4.511 4.350 0.000 0.000 0.305 272 T C -1.545 173.149 174.700 -0.010 0.000 1.535 272 T CA -0.770 61.320 62.100 -0.017 0.000 1.000 272 T CB 0.904 69.764 68.868 -0.014 0.000 1.811 272 T HN -0.094 nan 8.240 nan 0.000 0.471 273 D N 1.900 122.298 120.400 -0.005 0.000 2.283 273 D HA 0.365 5.005 4.640 0.000 0.000 0.248 273 D C 0.090 176.392 176.300 0.003 0.000 1.072 273 D CA -0.297 53.703 54.000 -0.001 0.000 0.929 273 D CB 1.266 42.068 40.800 0.004 0.000 1.182 273 D HN 0.644 nan 8.370 nan 0.000 0.433 274 K N 0.081 120.480 120.400 -0.001 0.000 2.102 274 K HA 0.588 4.908 4.320 0.000 0.000 0.244 274 K C 0.145 176.747 176.600 0.004 0.000 1.021 274 K CA -0.771 55.515 56.287 -0.002 0.000 0.913 274 K CB 1.343 33.835 32.500 -0.012 0.000 1.062 274 K HN 0.495 nan 8.250 nan 0.000 0.485 275 R N -0.260 120.243 120.500 0.004 0.000 2.781 275 R HA 0.302 4.642 4.340 0.000 0.000 0.269 275 R C -0.023 176.246 176.300 -0.051 0.000 1.025 275 R CA -1.002 55.102 56.100 0.008 0.000 0.914 275 R CB 0.456 30.824 30.300 0.114 0.000 1.236 275 R HN 0.519 nan 8.270 nan 0.000 0.465 276 N N 0.162 118.756 118.700 -0.178 0.000 2.069 276 N HA -0.119 4.621 4.740 0.000 0.000 0.191 276 N C 0.216 175.687 175.510 -0.066 0.000 1.031 276 N CA 2.048 54.977 53.050 -0.202 0.000 0.852 276 N CB -0.160 38.056 38.487 -0.451 0.000 1.018 276 N HN 0.705 nan 8.380 nan 0.000 0.423 277 S N -1.421 114.295 115.700 0.027 0.000 2.625 277 S HA 0.365 4.835 4.470 0.000 0.000 0.271 277 S C 0.446 175.098 174.600 0.087 0.000 1.161 277 S CA -0.828 57.403 58.200 0.051 0.000 0.820 277 S CB 1.091 64.326 63.200 0.058 0.000 1.137 277 S HN 0.075 nan 8.310 nan 0.000 0.470 278 I N 1.253 121.857 120.570 0.056 0.000 3.241 278 I HA -0.066 4.104 4.170 0.000 0.000 0.280 278 I C 1.562 177.711 176.117 0.053 0.000 1.320 278 I CA 1.627 62.956 61.300 0.049 0.000 1.413 278 I CB -0.294 37.723 38.000 0.028 0.000 1.060 278 I HN 0.966 nan 8.210 nan 0.000 0.500 279 T N -3.528 111.070 114.554 0.074 0.000 3.040 279 T HA 0.040 4.390 4.350 0.000 0.000 0.266 279 T C 0.347 175.090 174.700 0.071 0.000 1.005 279 T CA -0.326 61.808 62.100 0.055 0.000 0.906 279 T CB -0.471 68.423 68.868 0.043 0.000 1.082 279 T HN 0.187 nan 8.240 nan 0.000 0.531 280 Y N 2.771 123.069 120.300 -0.004 0.000 2.605 280 Y HA 0.506 5.056 4.550 0.000 0.000 0.336 280 Y C -0.503 175.395 175.900 -0.004 0.000 1.111 280 Y CA -1.520 56.578 58.100 -0.003 0.000 1.422 280 Y CB -0.114 38.344 38.460 -0.004 0.000 1.193 280 Y HN 0.252 nan 8.280 nan 0.000 0.526 281 I N 9.777 129.926 120.570 -0.702 0.000 2.497 281 I HA 0.260 4.430 4.170 0.000 0.000 0.284 281 I C -2.190 173.510 176.117 -0.694 0.000 1.060 281 I CA -2.181 58.765 61.300 -0.590 0.000 1.071 281 I CB 1.774 39.619 38.000 -0.258 0.000 1.216 281 I HN 0.531 nan 8.210 nan 0.000 0.442 282 P HA 0.024 nan 4.420 nan 0.000 0.265 282 P C -0.944 176.255 177.300 -0.169 0.000 1.187 282 P CA 0.014 62.896 63.100 -0.364 0.000 0.766 282 P CB 0.913 32.517 31.700 -0.160 0.000 0.820 283 D N 1.621 121.976 120.400 -0.075 0.000 2.380 283 D HA 0.190 4.830 4.640 0.000 0.000 0.230 283 D C 0.917 177.202 176.300 -0.025 0.000 1.154 283 D CA 0.138 54.111 54.000 -0.044 0.000 0.859 283 D CB 0.618 41.408 40.800 -0.017 0.000 1.045 283 D HN 0.368 nan 8.370 nan 0.000 0.495 284 T N -2.374 112.162 114.554 -0.030 0.000 2.888 284 T HA 0.441 4.791 4.350 0.000 0.000 0.283 284 T C 0.415 175.106 174.700 -0.015 0.000 1.013 284 T CA -0.789 61.300 62.100 -0.018 0.000 0.938 284 T CB 0.763 69.618 68.868 -0.021 0.000 1.298 284 T HN 0.177 nan 8.240 nan 0.000 0.580 285 V N 0.877 120.784 119.914 -0.011 0.000 6.104 285 V HA -0.123 3.997 4.120 0.000 0.000 0.260 285 V C -0.003 176.087 176.094 -0.007 0.000 0.610 285 V CA 1.244 63.538 62.300 -0.009 0.000 0.645 285 V CB -2.657 29.159 31.823 -0.012 0.000 0.494 285 V HN 1.272 nan 8.190 nan 0.000 0.545 286 K N 0.465 120.863 120.400 -0.004 0.000 2.551 286 K HA 0.704 5.024 4.320 0.000 0.000 0.269 286 K C -2.956 173.644 176.600 0.000 0.000 0.949 286 K CA -1.955 54.332 56.287 -0.001 0.000 0.849 286 K CB 1.798 34.299 32.500 0.001 0.000 1.411 286 K HN -0.049 nan 8.250 nan 0.000 0.432 287 P HA 0.058 nan 4.420 nan 0.000 0.279 287 P C -1.405 175.896 177.300 0.002 0.000 1.451 287 P CA 0.602 63.703 63.100 0.001 0.000 0.783 287 P CB -0.343 31.358 31.700 0.001 0.000 1.490 288 D N -2.130 118.271 120.400 0.003 0.000 4.288 288 D HA -0.118 4.522 4.640 0.000 0.000 0.248 288 D C 0.063 176.367 176.300 0.006 0.000 1.054 288 D CA 0.087 54.089 54.000 0.004 0.000 1.179 288 D CB -0.833 39.969 40.800 0.004 0.000 0.859 288 D HN -0.133 nan 8.370 nan 0.000 0.402 289 V N 0.000 119.919 119.914 0.008 0.000 2.409 289 V HA 0.000 4.120 4.120 0.000 0.000 0.244 289 V CA 0.000 62.306 62.300 0.010 0.000 1.235 289 V CB 0.000 31.831 31.823 0.014 0.000 1.184 289 V HN 0.000 nan 8.190 nan 0.000 0.556