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 2of0_1_A DATA FIRST_RESID -1 DATA SEQUENCE FVEMVDNLRG KSGQGYYVEM TVGSPPQTLN ILVDTGSSNF AVGAAPHPFL DATA SEQUENCE HRYYQRQLSS TYRDLRKGVY VPYTQGKWEG ELGTDLVSIP HGPNVTVRAN DATA SEQUENCE IAAITESDKF FINGSNWEGI LGLAYAEIAR PDDSLEPFFD SLVKQTHVPN DATA SEQUENCE LFSLQLcGAX XXXXXXXXXA SVGGSMIIGG IDHSLYTGSL WYTPIRREWY DATA SEQUENCE YEVIIVRVEI NGQDLKMDcK EYNYDKSIVD SGTTNLRLPK KVFEAAVKSI DATA SEQUENCE KAASSTEKFP DGFWLGEQLV cWQAGTTPWN IFPVISLYLM GEVTNQSFRI DATA SEQUENCE TILPQQYLRP VEDVATSQDD cYKFAISQSS TGTVMGAVIM EGFYVVFDRA DATA SEQUENCE RKRIGFAVSA cHVHDEFRTA AVEGPFVTLD MEDcGYN 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 F HA 0.000 nan 4.527 nan 0.000 0.279 -1 F C 0.000 175.823 175.800 0.038 0.000 0.967 -1 F CA 0.000 58.027 58.000 0.046 0.000 1.383 -1 F CB 0.000 39.028 39.000 0.046 0.000 1.145 0 V N -0.620 119.380 119.914 0.144 0.000 2.720 0 V HA -0.215 3.905 4.120 -0.001 0.000 0.256 0 V C 2.055 178.201 176.094 0.087 0.000 1.082 0 V CA 2.212 64.569 62.300 0.094 0.000 1.101 0 V CB -0.949 30.902 31.823 0.048 0.000 0.693 0 V HN 0.600 nan 8.190 nan 0.000 0.479 1 E N 1.252 121.515 120.200 0.105 0.000 2.160 1 E HA -0.249 4.101 4.350 -0.001 0.000 0.195 1 E C 1.981 178.665 176.600 0.141 0.000 0.991 1 E CA 1.969 58.441 56.400 0.121 0.000 0.810 1 E CB -0.414 29.363 29.700 0.127 0.000 0.742 1 E HN 0.631 nan 8.360 nan 0.000 0.466 2 M N 1.244 120.938 119.600 0.158 0.000 2.502 2 M HA 0.150 4.629 4.480 -0.001 0.000 0.243 2 M C 0.277 176.629 176.300 0.086 0.000 1.130 2 M CA -0.101 55.285 55.300 0.144 0.000 1.055 2 M CB 0.972 33.673 32.600 0.168 0.000 1.457 2 M HN -0.126 nan 8.290 nan 0.000 0.488 3 V N 2.103 122.058 119.914 0.068 0.000 2.715 3 V HA -0.048 4.072 4.120 -0.001 0.000 0.299 3 V C 0.680 176.770 176.094 -0.007 0.000 1.054 3 V CA 0.542 62.862 62.300 0.034 0.000 1.077 3 V CB 0.790 32.632 31.823 0.031 0.000 0.972 3 V HN 0.538 nan 8.190 nan 0.000 0.484 4 D N 2.891 123.285 120.400 -0.010 0.000 2.945 4 D HA -0.190 4.450 4.640 -0.001 0.000 0.225 4 D C 0.985 177.248 176.300 -0.062 0.000 1.158 4 D CA 1.134 55.114 54.000 -0.032 0.000 0.805 4 D CB -0.777 39.997 40.800 -0.043 0.000 1.098 4 D HN 0.870 nan 8.370 nan 0.000 0.426 5 N N -0.072 118.606 118.700 -0.036 0.000 2.398 5 N HA 0.018 4.758 4.740 -0.001 0.000 0.188 5 N C 0.377 175.882 175.510 -0.008 0.000 1.122 5 N CA 0.214 53.245 53.050 -0.032 0.000 0.866 5 N CB -0.033 38.488 38.487 0.056 0.000 0.970 5 N HN 0.394 nan 8.380 nan 0.000 0.462 6 L N 0.010 121.217 121.223 -0.026 0.000 2.334 6 L HA 0.571 4.911 4.340 -0.001 0.000 0.276 6 L C 0.259 177.050 176.870 -0.132 0.000 1.014 6 L CA -0.846 53.963 54.840 -0.052 0.000 0.815 6 L CB 1.702 43.780 42.059 0.032 0.000 1.268 6 L HN -0.070 nan 8.230 nan 0.000 0.428 7 R N 0.353 120.611 120.500 -0.404 0.000 2.885 7 R HA 0.908 5.248 4.340 -0.001 0.000 0.260 7 R C -0.705 175.078 176.300 -0.860 0.000 1.107 7 R CA -0.776 54.994 56.100 -0.549 0.000 0.978 7 R CB 2.340 32.330 30.300 -0.517 0.000 1.227 7 R HN 0.821 nan 8.270 nan 0.000 0.473 8 G N 0.203 108.674 108.800 -0.547 0.000 2.313 8 G HA2 0.252 4.212 3.960 -0.001 0.000 0.296 8 G HA3 0.252 4.212 3.960 -0.001 0.000 0.296 8 G C -1.937 172.883 174.900 -0.134 0.000 1.356 8 G CA -0.831 44.078 45.100 -0.319 0.000 0.833 8 G HN 0.203 nan 8.290 nan 0.000 0.552 9 K N 0.100 120.468 120.400 -0.053 0.000 2.318 9 K HA 0.658 4.978 4.320 -0.001 0.000 0.249 9 K C -0.123 176.425 176.600 -0.087 0.000 0.942 9 K CA -0.749 55.510 56.287 -0.048 0.000 0.808 9 K CB 2.117 34.626 32.500 0.015 0.000 1.189 9 K HN 0.575 nan 8.250 nan 0.000 0.428 10 S N 0.115 115.769 115.700 -0.077 0.000 2.546 10 S HA 0.233 4.703 4.470 -0.001 0.000 0.290 10 S C 1.240 175.820 174.600 -0.033 0.000 1.290 10 S CA 1.628 59.788 58.200 -0.067 0.000 1.069 10 S CB -0.412 62.766 63.200 -0.038 0.000 0.846 10 S HN 0.845 nan 8.310 nan 0.000 0.495 11 G N 4.076 112.861 108.800 -0.025 0.000 2.253 11 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.251 11 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.251 11 G C 0.561 175.478 174.900 0.029 0.000 0.998 11 G CA 0.632 45.736 45.100 0.007 0.000 0.621 11 G HN 0.725 nan 8.290 nan 0.000 0.524 12 Q N 0.518 120.342 119.800 0.040 0.000 2.247 12 Q HA 0.456 4.796 4.340 -0.001 0.000 0.204 12 Q C 1.253 177.348 176.000 0.160 0.000 0.872 12 Q CA 0.340 56.233 55.803 0.151 0.000 0.951 12 Q CB 0.903 29.758 28.738 0.194 0.000 1.099 12 Q HN 1.690 nan 8.270 nan 0.000 0.501 13 G N 0.825 109.622 108.800 -0.005 0.000 2.795 13 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.664 13 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.664 13 G C -1.254 173.555 174.900 -0.151 0.000 1.381 13 G CA -0.901 44.166 45.100 -0.055 0.000 0.853 13 G HN 0.201 nan 8.290 nan 0.000 0.545 14 Y N 0.224 120.457 120.300 -0.111 0.000 2.341 14 Y HA 0.645 5.195 4.550 -0.001 0.000 0.337 14 Y C 0.637 176.459 175.900 -0.129 0.000 1.014 14 Y CA -0.281 57.734 58.100 -0.142 0.000 1.111 14 Y CB 1.671 40.056 38.460 -0.126 0.000 1.194 14 Y HN 0.782 nan 8.280 nan 0.000 0.462 15 Y N 0.585 120.895 120.300 0.016 0.000 2.524 15 Y HA 0.830 5.380 4.550 -0.001 0.000 0.344 15 Y C -1.512 174.399 175.900 0.018 0.000 1.012 15 Y CA -1.780 56.304 58.100 -0.028 0.000 1.068 15 Y CB 0.929 39.397 38.460 0.013 0.000 1.249 15 Y HN 0.422 nan 8.280 nan 0.000 0.468 16 V N 2.142 122.177 119.914 0.201 0.000 2.815 16 V HA 0.385 4.505 4.120 -0.001 0.000 0.314 16 V C -0.689 175.509 176.094 0.175 0.000 1.064 16 V CA -0.918 61.464 62.300 0.136 0.000 0.952 16 V CB 1.814 33.649 31.823 0.021 0.000 1.020 16 V HN 0.985 nan 8.190 nan 0.000 0.439 17 E N 4.965 125.265 120.200 0.166 0.000 2.289 17 E HA 0.450 4.800 4.350 -0.001 0.000 0.278 17 E C -0.896 175.724 176.600 0.034 0.000 1.032 17 E CA -0.201 56.270 56.400 0.118 0.000 0.854 17 E CB 0.836 30.620 29.700 0.140 0.000 1.046 17 E HN 0.637 nan 8.360 nan 0.000 0.409 18 M N 1.976 121.582 119.600 0.010 0.000 2.658 18 M HA 0.330 4.810 4.480 -0.001 0.000 0.295 18 M C -0.540 175.755 176.300 -0.008 0.000 1.248 18 M CA -0.951 54.330 55.300 -0.032 0.000 0.843 18 M CB 2.431 34.985 32.600 -0.076 0.000 1.749 18 M HN 0.504 nan 8.290 nan 0.000 0.464 19 T N -0.829 113.719 114.554 -0.010 0.000 2.887 19 T HA 0.829 5.179 4.350 -0.001 0.000 0.288 19 T C -0.901 173.813 174.700 0.023 0.000 1.021 19 T CA -0.770 61.334 62.100 0.007 0.000 1.000 19 T CB 1.745 70.615 68.868 0.003 0.000 1.034 19 T HN 0.431 nan 8.240 nan 0.000 0.467 20 V N 1.794 121.718 119.914 0.017 0.000 2.638 20 V HA 0.821 4.941 4.120 -0.001 0.000 0.306 20 V C 0.814 176.961 176.094 0.087 0.000 1.052 20 V CA 0.377 62.677 62.300 0.000 0.000 0.885 20 V CB 0.909 32.590 31.823 -0.237 0.000 0.999 20 V HN 1.660 nan 8.190 nan 0.000 0.424 21 G N 4.447 113.330 108.800 0.139 0.000 2.828 21 G HA2 -0.068 3.891 3.960 -0.001 0.000 0.463 21 G HA3 -0.068 3.891 3.960 -0.001 0.000 0.463 21 G C -0.363 174.612 174.900 0.126 0.000 1.394 21 G CA -0.216 45.001 45.100 0.195 0.000 0.862 21 G HN 1.019 nan 8.290 nan 0.000 0.540 22 S N 2.444 118.215 115.700 0.117 0.000 2.605 22 S HA 0.719 5.189 4.470 -0.001 0.000 0.308 22 S C -2.126 172.513 174.600 0.064 0.000 1.113 22 S CA -0.687 57.559 58.200 0.076 0.000 1.049 22 S CB 2.592 65.832 63.200 0.065 0.000 1.001 22 S HN 0.798 nan 8.310 nan 0.000 0.480 23 P HA 0.214 nan 4.420 nan 0.000 0.270 23 P C -2.810 174.518 177.300 0.047 0.000 1.223 23 P CA -1.477 61.646 63.100 0.038 0.000 0.785 23 P CB -0.859 30.855 31.700 0.024 0.000 0.923 24 P HA 0.026 nan 4.420 nan 0.000 0.263 24 P C -0.505 176.814 177.300 0.032 0.000 1.195 24 P CA 0.667 63.789 63.100 0.035 0.000 0.762 24 P CB 0.212 31.922 31.700 0.017 0.000 0.799 25 Q N 1.725 121.553 119.800 0.047 0.000 2.368 25 Q HA 0.253 4.593 4.340 -0.001 0.000 0.256 25 Q C -0.054 175.956 176.000 0.016 0.000 0.980 25 Q CA -0.381 55.443 55.803 0.036 0.000 0.887 25 Q CB 0.762 29.551 28.738 0.085 0.000 1.221 25 Q HN 0.362 nan 8.270 nan 0.000 0.458 26 T N 4.034 118.589 114.554 0.002 0.000 2.851 26 T HA 0.397 4.747 4.350 -0.001 0.000 0.298 26 T C -0.118 174.580 174.700 -0.003 0.000 0.977 26 T CA -0.001 62.098 62.100 -0.001 0.000 1.126 26 T CB 0.233 69.098 68.868 -0.004 0.000 0.916 26 T HN 0.346 nan 8.240 nan 0.000 0.529 27 L N 3.315 124.543 121.223 0.007 0.000 2.445 27 L HA 0.453 4.792 4.340 -0.001 0.000 0.262 27 L C -0.524 176.361 176.870 0.025 0.000 0.974 27 L CA -1.242 53.604 54.840 0.010 0.000 0.822 27 L CB 2.161 44.234 42.059 0.024 0.000 1.339 27 L HN 0.457 nan 8.230 nan 0.000 0.409 28 N N 3.372 122.066 118.700 -0.010 0.000 2.419 28 N HA 0.481 5.220 4.740 -0.001 0.000 0.264 28 N C -0.910 174.647 175.510 0.079 0.000 1.031 28 N CA -0.275 52.769 53.050 -0.010 0.000 0.951 28 N CB 1.743 40.016 38.487 -0.356 0.000 1.101 28 N HN 0.323 nan 8.380 nan 0.000 0.488 29 I N 2.713 123.365 120.570 0.135 0.000 2.418 29 I HA 0.222 4.392 4.170 -0.001 0.000 0.287 29 I C 0.155 176.289 176.117 0.028 0.000 1.008 29 I CA -0.898 60.470 61.300 0.113 0.000 1.104 29 I CB 1.562 39.629 38.000 0.112 0.000 1.264 29 I HN 0.278 nan 8.210 nan 0.000 0.438 30 L N 7.538 128.655 121.223 -0.176 0.000 2.540 30 L HA 0.093 4.433 4.340 -0.001 0.000 0.276 30 L C -0.189 176.549 176.870 -0.219 0.000 1.212 30 L CA 0.461 55.069 54.840 -0.386 0.000 0.893 30 L CB 0.667 42.164 42.059 -0.937 0.000 1.138 30 L HN 0.340 nan 8.230 nan 0.000 0.491 31 V N 5.043 124.858 119.914 -0.164 0.000 2.368 31 V HA 0.252 4.371 4.120 -0.001 0.000 0.266 31 V C -0.414 175.587 176.094 -0.155 0.000 1.045 31 V CA -0.302 61.900 62.300 -0.163 0.000 0.899 31 V CB 0.942 32.683 31.823 -0.138 0.000 1.006 31 V HN 0.758 nan 8.190 nan 0.000 0.470 32 D N 3.266 123.573 120.400 -0.155 0.000 2.440 32 D HA 0.214 4.854 4.640 -0.001 0.000 0.252 32 D C 1.100 177.354 176.300 -0.077 0.000 1.180 32 D CA -0.209 53.732 54.000 -0.098 0.000 0.894 32 D CB 1.787 42.544 40.800 -0.071 0.000 1.111 32 D HN 0.574 nan 8.370 nan 0.000 0.544 33 T N -0.128 114.390 114.554 -0.060 0.000 3.160 33 T HA 0.133 4.482 4.350 -0.001 0.000 0.257 33 T C 1.456 176.258 174.700 0.169 0.000 1.147 33 T CA 0.363 62.484 62.100 0.036 0.000 1.064 33 T CB 0.122 68.916 68.868 -0.123 0.000 0.949 33 T HN 0.282 nan 8.240 nan 0.000 0.526 34 G N 0.771 109.634 108.800 0.105 0.000 3.189 34 G HA2 0.444 4.404 3.960 -0.001 0.000 0.225 34 G HA3 0.444 4.404 3.960 -0.001 0.000 0.225 34 G C 0.277 175.229 174.900 0.088 0.000 1.159 34 G CA 0.098 45.288 45.100 0.149 0.000 0.763 34 G HN 0.767 nan 8.290 nan 0.000 0.549 35 S N -2.034 113.677 115.700 0.019 0.000 2.671 35 S HA 0.647 5.117 4.470 -0.001 0.000 0.277 35 S C 0.001 174.585 174.600 -0.025 0.000 1.165 35 S CA -0.278 57.915 58.200 -0.011 0.000 0.822 35 S CB 1.811 65.050 63.200 0.065 0.000 1.150 35 S HN -0.065 nan 8.310 nan 0.000 0.479 36 S N 0.071 115.772 115.700 0.002 0.000 2.787 36 S HA 0.350 4.820 4.470 -0.001 0.000 0.255 36 S C -0.260 174.404 174.600 0.106 0.000 1.051 36 S CA -0.519 57.696 58.200 0.024 0.000 1.124 36 S CB -0.199 62.998 63.200 -0.006 0.000 1.104 36 S HN 0.644 nan 8.310 nan 0.000 0.623 37 N N 1.728 120.520 118.700 0.153 0.000 2.438 37 N HA 0.310 5.050 4.740 -0.001 0.000 0.282 37 N C -1.540 174.114 175.510 0.240 0.000 1.037 37 N CA -0.250 52.933 53.050 0.222 0.000 0.942 37 N CB 0.982 39.659 38.487 0.317 0.000 1.136 37 N HN 0.129 nan 8.380 nan 0.000 0.481 38 F N 2.838 122.825 119.950 0.062 0.000 2.434 38 F HA 0.407 4.933 4.527 -0.001 0.000 0.358 38 F C -0.347 175.431 175.800 -0.036 0.000 1.136 38 F CA -1.402 56.591 58.000 -0.012 0.000 1.157 38 F CB -0.176 38.826 39.000 0.003 0.000 1.167 38 F HN 0.386 nan 8.300 nan 0.000 0.539 39 A N 6.485 129.077 122.820 -0.379 0.000 2.359 39 A HA 0.746 5.065 4.320 -0.001 0.000 0.303 39 A C -1.408 175.852 177.584 -0.539 0.000 1.066 39 A CA -0.381 51.301 52.037 -0.592 0.000 0.730 39 A CB 1.271 19.658 19.000 -1.022 0.000 1.211 39 A HN 1.050 nan 8.150 nan 0.000 0.439 40 V N 0.192 119.838 119.914 -0.446 0.000 2.789 40 V HA 0.917 5.037 4.120 -0.001 0.000 0.311 40 V C 0.413 176.523 176.094 0.026 0.000 1.073 40 V CA -0.247 61.939 62.300 -0.189 0.000 0.921 40 V CB 1.260 32.904 31.823 -0.300 0.000 1.009 40 V HN 1.565 nan 8.190 nan 0.000 0.426 41 G N 2.123 111.050 108.800 0.211 0.000 2.272 41 G HA2 0.489 4.448 3.960 -0.001 0.000 0.247 41 G HA3 0.489 4.448 3.960 -0.001 0.000 0.247 41 G C 0.574 175.591 174.900 0.195 0.000 1.272 41 G CA 0.196 45.431 45.100 0.225 0.000 0.921 41 G HN 1.920 nan 8.290 nan 0.000 0.495 42 A N 1.599 124.507 122.820 0.147 0.000 2.571 42 A HA 0.780 5.100 4.320 -0.001 0.000 0.274 42 A C 0.820 178.419 177.584 0.025 0.000 1.196 42 A CA 0.750 52.880 52.037 0.154 0.000 0.957 42 A CB 0.188 19.242 19.000 0.090 0.000 1.150 42 A HN 1.739 nan 8.150 nan 0.000 0.539 43 A N 0.445 123.145 122.820 -0.199 0.000 2.587 43 A HA 0.749 5.068 4.320 -0.001 0.000 0.293 43 A C -3.039 174.008 177.584 -0.894 0.000 1.087 43 A CA -1.526 50.219 52.037 -0.487 0.000 0.692 43 A CB 0.944 19.819 19.000 -0.208 0.000 1.291 43 A HN -0.014 nan 8.150 nan 0.000 0.407 44 P HA 0.047 nan 4.420 nan 0.000 0.231 44 P C -0.322 176.768 177.300 -0.350 0.000 1.756 44 P CA 0.354 62.986 63.100 -0.779 0.000 0.990 44 P CB -0.973 30.456 31.700 -0.451 0.000 1.973 45 H N 3.740 122.584 119.070 -0.377 0.000 2.964 45 H HA 0.054 4.610 4.556 -0.001 0.000 0.328 45 H C -0.906 174.265 175.328 -0.262 0.000 1.030 45 H CA -0.905 54.967 56.048 -0.292 0.000 1.445 45 H CB 0.861 30.463 29.762 -0.266 0.000 1.449 45 H HN 0.117 nan 8.280 nan 0.000 0.581 46 P HA -0.175 nan 4.420 nan 0.000 0.220 46 P C 0.877 178.226 177.300 0.080 0.000 1.148 46 P CA 0.928 63.914 63.100 -0.189 0.000 0.803 46 P CB 0.128 31.683 31.700 -0.242 0.000 0.782 47 F N -0.345 119.636 119.950 0.052 0.000 2.546 47 F HA 0.039 4.566 4.527 -0.001 0.000 0.298 47 F C 1.512 177.200 175.800 -0.186 0.000 1.120 47 F CA -0.258 57.733 58.000 -0.016 0.000 1.456 47 F CB -1.229 37.809 39.000 0.063 0.000 1.088 47 F HN -0.127 nan 8.300 nan 0.000 0.572 48 L N 0.197 121.415 121.223 -0.008 0.000 2.292 48 L HA 0.170 4.510 4.340 -0.001 0.000 0.284 48 L C 1.695 178.510 176.870 -0.092 0.000 1.065 48 L CA -0.416 54.338 54.840 -0.142 0.000 0.806 48 L CB 1.046 42.984 42.059 -0.201 0.000 1.175 48 L HN 0.107 nan 8.230 nan 0.000 0.431 49 H N 2.919 121.936 119.070 -0.089 0.000 2.423 49 H HA 0.093 4.648 4.556 -0.001 0.000 0.297 49 H C 0.241 175.548 175.328 -0.036 0.000 1.075 49 H CA 0.938 56.952 56.048 -0.058 0.000 1.342 49 H CB 0.475 30.184 29.762 -0.088 0.000 1.395 49 H HN 0.532 nan 8.280 nan 0.000 0.530 50 R N -0.968 119.591 120.500 0.098 0.000 2.734 50 R HA 0.334 4.673 4.340 -0.001 0.000 0.271 50 R C -1.726 174.621 176.300 0.079 0.000 1.021 50 R CA -0.796 55.302 56.100 -0.003 0.000 0.893 50 R CB 2.243 32.524 30.300 -0.032 0.000 1.244 50 R HN 0.037 nan 8.270 nan 0.000 0.464 51 Y N -1.925 118.366 120.300 -0.015 0.000 2.624 51 Y HA 0.403 4.952 4.550 -0.001 0.000 0.334 51 Y C -1.469 174.478 175.900 0.079 0.000 1.155 51 Y CA -1.493 56.608 58.100 0.003 0.000 1.046 51 Y CB 0.457 38.896 38.460 -0.035 0.000 1.316 51 Y HN 0.519 nan 8.280 nan 0.000 0.457 52 Y N 3.294 123.638 120.300 0.075 0.000 2.605 52 Y HA 0.222 4.771 4.550 -0.001 0.000 0.336 52 Y C -0.316 175.595 175.900 0.019 0.000 1.111 52 Y CA -0.509 57.592 58.100 0.002 0.000 1.422 52 Y CB 0.641 39.094 38.460 -0.012 0.000 1.193 52 Y HN 0.709 nan 8.280 nan 0.000 0.526 53 Q N 7.518 127.288 119.800 -0.050 0.000 2.509 53 Q HA 0.235 4.575 4.340 -0.001 0.000 0.230 53 Q C 0.973 176.731 176.000 -0.402 0.000 1.089 53 Q CA -0.398 55.291 55.803 -0.191 0.000 0.901 53 Q CB 0.861 29.523 28.738 -0.127 0.000 1.208 53 Q HN 0.795 nan 8.270 nan 0.000 0.529 54 R N 1.173 121.236 120.500 -0.729 0.000 2.096 54 R HA -0.198 4.141 4.340 -0.001 0.000 0.235 54 R C 2.194 178.240 176.300 -0.422 0.000 1.127 54 R CA 1.443 57.020 56.100 -0.872 0.000 0.968 54 R CB 0.035 29.587 30.300 -1.246 0.000 0.861 54 R HN 0.611 nan 8.270 nan 0.000 0.440 55 Q N 1.146 120.772 119.800 -0.290 0.000 2.308 55 Q HA -0.188 4.152 4.340 -0.001 0.000 0.209 55 Q C 1.653 177.603 176.000 -0.085 0.000 0.985 55 Q CA 1.559 57.274 55.803 -0.145 0.000 0.881 55 Q CB -0.286 28.390 28.738 -0.102 0.000 0.917 55 Q HN 0.452 nan 8.270 nan 0.000 0.443 56 L N 0.933 122.103 121.223 -0.089 0.000 2.558 56 L HA 0.150 4.489 4.340 -0.001 0.000 0.225 56 L C 1.107 177.980 176.870 0.006 0.000 1.128 56 L CA 0.059 54.878 54.840 -0.035 0.000 0.868 56 L CB 0.243 42.282 42.059 -0.034 0.000 1.006 56 L HN 0.052 nan 8.230 nan 0.000 0.454 57 S N -0.740 114.970 115.700 0.017 0.000 2.433 57 S HA 0.178 4.648 4.470 -0.001 0.000 0.310 57 S C 1.192 175.859 174.600 0.113 0.000 1.097 57 S CA -0.409 57.847 58.200 0.093 0.000 1.103 57 S CB 1.419 64.725 63.200 0.178 0.000 0.992 57 S HN 0.284 nan 8.310 nan 0.000 0.469 58 S N 3.131 118.887 115.700 0.094 0.000 2.428 58 S HA -0.098 4.372 4.470 -0.001 0.000 0.230 58 S C 1.485 176.145 174.600 0.101 0.000 1.014 58 S CA 1.216 59.467 58.200 0.084 0.000 0.957 58 S CB -0.906 62.328 63.200 0.057 0.000 0.784 58 S HN 0.864 nan 8.310 nan 0.000 0.499 59 T N -1.858 112.769 114.554 0.122 0.000 3.107 59 T HA 0.196 4.546 4.350 -0.001 0.000 0.249 59 T C 0.279 175.063 174.700 0.141 0.000 1.096 59 T CA -0.491 61.675 62.100 0.110 0.000 1.012 59 T CB -0.742 68.184 68.868 0.096 0.000 0.977 59 T HN 0.475 nan 8.240 nan 0.000 0.527 60 Y N 3.110 123.460 120.300 0.083 0.000 2.425 60 Y HA 0.409 4.959 4.550 -0.001 0.000 0.331 60 Y C 0.068 176.009 175.900 0.068 0.000 1.157 60 Y CA -1.037 57.123 58.100 0.100 0.000 1.372 60 Y CB 0.470 38.974 38.460 0.073 0.000 1.253 60 Y HN 0.029 nan 8.280 nan 0.000 0.536 61 R N 4.890 124.870 120.500 -0.866 0.000 2.514 61 R HA 0.163 4.503 4.340 -0.001 0.000 0.296 61 R C -1.504 174.249 176.300 -0.912 0.000 1.012 61 R CA -1.042 54.621 56.100 -0.729 0.000 0.897 61 R CB 1.265 31.394 30.300 -0.285 0.000 1.184 61 R HN 0.666 nan 8.270 nan 0.000 0.440 62 D N 2.920 122.909 120.400 -0.684 0.000 2.389 62 D HA 0.034 4.674 4.640 -0.001 0.000 0.247 62 D C 0.588 176.831 176.300 -0.096 0.000 1.128 62 D CA 0.115 53.985 54.000 -0.217 0.000 0.884 62 D CB 1.210 42.045 40.800 0.058 0.000 1.194 62 D HN 0.508 nan 8.370 nan 0.000 0.441 63 L N 3.410 124.626 121.223 -0.012 0.000 2.607 63 L HA 0.172 4.511 4.340 -0.001 0.000 0.228 63 L C 0.730 177.619 176.870 0.032 0.000 1.123 63 L CA -0.106 54.740 54.840 0.010 0.000 0.890 63 L CB -0.027 42.053 42.059 0.035 0.000 1.103 63 L HN 0.439 nan 8.230 nan 0.000 0.468 64 R N 0.989 121.517 120.500 0.047 0.000 3.251 64 R HA -0.211 4.128 4.340 -0.001 0.000 0.249 64 R C -0.115 176.214 176.300 0.049 0.000 0.949 64 R CA 0.651 56.781 56.100 0.050 0.000 0.645 64 R CB -1.628 28.693 30.300 0.034 0.000 1.065 64 R HN 0.260 nan 8.270 nan 0.000 0.452 65 K N -0.230 120.208 120.400 0.062 0.000 2.557 65 K HA 0.482 4.802 4.320 -0.001 0.000 0.261 65 K C -0.296 176.350 176.600 0.076 0.000 0.932 65 K CA -0.149 56.173 56.287 0.059 0.000 0.829 65 K CB 1.940 34.471 32.500 0.052 0.000 1.358 65 K HN 0.159 nan 8.250 nan 0.000 0.430 66 G N 0.845 109.687 108.800 0.070 0.000 2.511 66 G HA2 0.667 4.626 3.960 -0.001 0.000 0.316 66 G HA3 0.667 4.626 3.960 -0.001 0.000 0.316 66 G C -0.821 174.126 174.900 0.078 0.000 1.210 66 G CA -0.596 44.554 45.100 0.084 0.000 0.969 66 G HN 0.505 nan 8.290 nan 0.000 0.492 67 V N -2.483 117.480 119.914 0.082 0.000 2.888 67 V HA 0.719 4.839 4.120 -0.001 0.000 0.309 67 V C -1.656 174.411 176.094 -0.045 0.000 1.114 67 V CA -1.254 61.059 62.300 0.023 0.000 0.940 67 V CB 1.524 33.360 31.823 0.022 0.000 1.021 67 V HN 0.785 nan 8.190 nan 0.000 0.426 68 Y N 2.780 122.934 120.300 -0.243 0.000 2.346 68 Y HA 0.777 5.326 4.550 -0.001 0.000 0.332 68 Y C -0.972 174.663 175.900 -0.441 0.000 0.985 68 Y CA -0.901 57.015 58.100 -0.306 0.000 1.112 68 Y CB 2.221 40.572 38.460 -0.182 0.000 1.170 68 Y HN 0.613 nan 8.280 nan 0.000 0.447 69 V N 9.277 128.632 119.914 -0.932 0.000 2.284 69 V HA 0.396 4.516 4.120 -0.001 0.000 0.274 69 V C -2.367 173.342 176.094 -0.642 0.000 1.023 69 V CA -1.655 60.156 62.300 -0.815 0.000 0.808 69 V CB 0.868 31.814 31.823 -1.460 0.000 1.035 69 V HN 0.613 nan 8.190 nan 0.000 0.445 70 P HA 0.532 nan 4.420 nan 0.000 0.284 70 P C -1.453 175.782 177.300 -0.109 0.000 1.258 70 P CA -0.164 62.796 63.100 -0.233 0.000 0.824 70 P CB 1.468 33.194 31.700 0.045 0.000 1.038 71 Y N -2.821 117.463 120.300 -0.026 0.000 2.896 71 Y HA 0.579 5.129 4.550 -0.001 0.000 0.317 71 Y C -0.166 175.753 175.900 0.031 0.000 1.444 71 Y CA -1.351 56.757 58.100 0.014 0.000 1.084 71 Y CB -0.413 38.069 38.460 0.037 0.000 1.382 71 Y HN 0.061 nan 8.280 nan 0.000 0.471 72 T N 2.729 117.462 114.554 0.298 0.000 2.799 72 T HA 0.128 4.478 4.350 -0.001 0.000 0.296 72 T C -0.479 174.340 174.700 0.199 0.000 0.947 72 T CA 0.200 62.404 62.100 0.174 0.000 1.141 72 T CB -0.307 68.640 68.868 0.132 0.000 0.891 72 T HN 0.610 nan 8.240 nan 0.000 0.533 73 Q N 1.098 120.951 119.800 0.088 0.000 2.454 73 Q HA -0.163 4.177 4.340 -0.001 0.000 0.341 73 Q C 0.358 176.398 176.000 0.068 0.000 1.437 73 Q CA 0.726 56.574 55.803 0.075 0.000 0.935 73 Q CB -1.530 27.271 28.738 0.106 0.000 1.164 73 Q HN 1.200 nan 8.270 nan 0.000 0.373 74 G N -0.240 108.457 108.800 -0.171 0.000 2.369 74 G HA2 0.373 4.333 3.960 -0.001 0.000 0.293 74 G HA3 0.373 4.333 3.960 -0.001 0.000 0.293 74 G C -1.674 172.523 174.900 -1.171 0.000 1.301 74 G CA -0.290 44.566 45.100 -0.405 0.000 0.913 74 G HN 0.450 nan 8.290 nan 0.000 0.540 75 K N -1.661 118.140 120.400 -0.998 0.000 2.772 75 K HA 0.676 4.995 4.320 -0.001 0.000 0.292 75 K C -1.171 175.261 176.600 -0.281 0.000 1.049 75 K CA -0.658 55.116 56.287 -0.856 0.000 0.846 75 K CB 0.528 32.598 32.500 -0.717 0.000 1.514 75 K HN 1.790 nan 8.250 nan 0.000 0.373 76 W N 0.547 121.562 121.300 -0.474 0.000 3.029 76 W HA 0.803 5.463 4.660 -0.001 0.000 0.339 76 W C -1.421 174.782 176.519 -0.527 0.000 1.198 76 W CA -0.640 56.402 57.345 -0.505 0.000 1.148 76 W CB 1.376 30.383 29.460 -0.756 0.000 1.451 76 W HN 0.970 nan 8.180 nan 0.000 0.564 77 E N 1.111 121.303 120.200 -0.013 0.000 2.412 77 E HA 0.806 5.156 4.350 -0.001 0.000 0.279 77 E C -0.808 175.931 176.600 0.233 0.000 0.984 77 E CA -0.961 55.408 56.400 -0.052 0.000 0.788 77 E CB 2.194 31.780 29.700 -0.190 0.000 1.277 77 E HN 0.827 nan 8.360 nan 0.000 0.455 78 G N 0.553 109.486 108.800 0.223 0.000 2.548 78 G HA2 0.405 4.365 3.960 -0.001 0.000 0.301 78 G HA3 0.405 4.365 3.960 -0.001 0.000 0.301 78 G C -1.636 173.367 174.900 0.172 0.000 1.349 78 G CA -0.871 44.360 45.100 0.218 0.000 0.792 78 G HN 0.479 nan 8.290 nan 0.000 0.481 79 E N -0.071 120.222 120.200 0.155 0.000 2.166 79 E HA 0.505 4.855 4.350 -0.001 0.000 0.275 79 E C -0.448 176.258 176.600 0.176 0.000 0.941 79 E CA -0.480 56.007 56.400 0.145 0.000 0.784 79 E CB 2.419 32.193 29.700 0.125 0.000 1.115 79 E HN 0.287 nan 8.360 nan 0.000 0.399 80 L N 2.181 123.501 121.223 0.162 0.000 2.375 80 L HA 0.653 4.992 4.340 -0.001 0.000 0.271 80 L C 0.694 177.670 176.870 0.176 0.000 1.107 80 L CA -0.101 54.838 54.840 0.166 0.000 0.806 80 L CB 1.041 43.178 42.059 0.130 0.000 1.146 80 L HN 0.686 nan 8.230 nan 0.000 0.447 81 G N 0.256 109.169 108.800 0.188 0.000 2.619 81 G HA2 0.632 4.592 3.960 -0.001 0.000 0.305 81 G HA3 0.632 4.592 3.960 -0.001 0.000 0.305 81 G C -1.292 173.672 174.900 0.106 0.000 1.330 81 G CA -0.132 45.039 45.100 0.118 0.000 0.789 81 G HN 0.565 nan 8.290 nan 0.000 0.487 82 T N -2.083 112.477 114.554 0.010 0.000 2.906 82 T HA 0.776 5.126 4.350 -0.001 0.000 0.295 82 T C -1.492 173.276 174.700 0.114 0.000 1.075 82 T CA -0.636 61.511 62.100 0.078 0.000 1.005 82 T CB 2.939 71.825 68.868 0.030 0.000 1.136 82 T HN 0.684 nan 8.240 nan 0.000 0.498 83 D N -0.204 120.299 120.400 0.171 0.000 2.725 83 D HA 0.313 4.953 4.640 -0.001 0.000 0.292 83 D C -1.118 175.274 176.300 0.154 0.000 1.288 83 D CA -0.631 53.489 54.000 0.200 0.000 0.784 83 D CB 1.702 42.714 40.800 0.352 0.000 1.308 83 D HN 0.677 nan 8.370 nan 0.000 0.429 84 L N 1.011 122.314 121.223 0.134 0.000 2.326 84 L HA 0.574 4.914 4.340 -0.001 0.000 0.278 84 L C -0.202 176.731 176.870 0.106 0.000 1.092 84 L CA -0.686 54.213 54.840 0.098 0.000 0.810 84 L CB 1.297 43.400 42.059 0.072 0.000 1.153 84 L HN 0.097 nan 8.230 nan 0.000 0.439 85 V N 2.029 122.006 119.914 0.104 0.000 2.709 85 V HA 0.537 4.657 4.120 -0.001 0.000 0.308 85 V C -0.326 175.822 176.094 0.090 0.000 1.062 85 V CA -0.419 61.950 62.300 0.115 0.000 0.901 85 V CB 2.097 34.036 31.823 0.193 0.000 1.003 85 V HN 0.837 nan 8.190 nan 0.000 0.425 86 S N 3.378 119.107 115.700 0.048 0.000 2.627 86 S HA 0.807 5.277 4.470 -0.001 0.000 0.283 86 S C -1.283 173.316 174.600 -0.003 0.000 1.127 86 S CA -0.566 57.652 58.200 0.031 0.000 0.863 86 S CB 1.606 64.812 63.200 0.010 0.000 1.121 86 S HN 0.559 nan 8.310 nan 0.000 0.479 87 I N 3.595 124.165 120.570 0.000 0.000 2.495 87 I HA 0.319 4.488 4.170 -0.001 0.000 0.277 87 I C -1.983 174.107 176.117 -0.046 0.000 1.045 87 I CA -2.116 59.170 61.300 -0.023 0.000 1.135 87 I CB 1.986 39.989 38.000 0.004 0.000 1.241 87 I HN 0.455 nan 8.210 nan 0.000 0.469 88 P HA -0.193 nan 4.420 nan 0.000 0.216 88 P C 0.597 177.705 177.300 -0.320 0.000 1.154 88 P CA 1.586 64.531 63.100 -0.257 0.000 0.865 88 P CB 0.042 31.507 31.700 -0.393 0.000 0.789 89 H N -1.336 117.755 119.070 0.036 0.000 2.591 89 H HA 0.510 5.066 4.556 -0.001 0.000 0.302 89 H C 1.040 176.402 175.328 0.056 0.000 1.163 89 H CA 0.075 56.150 56.048 0.045 0.000 1.049 89 H CB -0.245 29.541 29.762 0.041 0.000 1.543 89 H HN 0.116 nan 8.280 nan 0.000 0.523 90 G N 0.859 109.725 108.800 0.111 0.000 3.166 90 G HA2 0.355 4.315 3.960 -0.001 0.000 0.267 90 G HA3 0.355 4.315 3.960 -0.001 0.000 0.267 90 G C -2.654 172.309 174.900 0.106 0.000 1.256 90 G CA -1.325 43.842 45.100 0.112 0.000 0.859 90 G HN -0.057 nan 8.290 nan 0.000 0.590 91 P HA 0.136 nan 4.420 nan 0.000 0.272 91 P C -0.681 176.649 177.300 0.050 0.000 1.240 91 P CA -0.400 62.754 63.100 0.090 0.000 0.791 91 P CB 0.781 32.529 31.700 0.079 0.000 0.978 92 N N 0.913 119.637 118.700 0.040 0.000 3.298 92 N HA 0.217 4.956 4.740 -0.001 0.000 0.292 92 N C -0.655 174.859 175.510 0.006 0.000 1.271 92 N CA -0.237 52.825 53.050 0.020 0.000 1.184 92 N CB -0.944 37.555 38.487 0.021 0.000 1.452 92 N HN 0.192 nan 8.380 nan 0.000 0.534 93 V N -1.835 118.078 119.914 -0.003 0.000 3.160 93 V HA 0.760 4.880 4.120 -0.001 0.000 0.310 93 V C -0.112 175.970 176.094 -0.019 0.000 1.181 93 V CA -0.751 61.535 62.300 -0.024 0.000 1.047 93 V CB 1.848 33.639 31.823 -0.053 0.000 1.068 93 V HN 0.095 nan 8.190 nan 0.000 0.441 94 T N 1.687 116.223 114.554 -0.030 0.000 2.921 94 T HA 0.735 5.085 4.350 -0.001 0.000 0.297 94 T C -0.599 174.077 174.700 -0.040 0.000 1.013 94 T CA -0.326 61.764 62.100 -0.015 0.000 0.990 94 T CB 1.469 70.335 68.868 -0.003 0.000 1.023 94 T HN 1.631 nan 8.240 nan 0.000 0.447 95 V N 1.167 121.062 119.914 -0.032 0.000 2.823 95 V HA 0.759 4.879 4.120 -0.001 0.000 0.312 95 V C -0.377 175.707 176.094 -0.017 0.000 1.072 95 V CA -1.501 60.754 62.300 -0.076 0.000 0.937 95 V CB 1.894 33.593 31.823 -0.208 0.000 1.013 95 V HN 0.861 nan 8.190 nan 0.000 0.430 96 R N 2.923 123.408 120.500 -0.025 0.000 2.248 96 R HA 0.750 5.090 4.340 -0.001 0.000 0.328 96 R C -0.173 176.141 176.300 0.023 0.000 1.067 96 R CA 0.520 56.630 56.100 0.016 0.000 0.924 96 R CB 0.604 30.907 30.300 0.005 0.000 1.013 96 R HN 1.254 nan 8.270 nan 0.000 0.454 97 A N 4.334 127.214 122.820 0.099 0.000 2.380 97 A HA 0.412 4.732 4.320 -0.001 0.000 0.315 97 A C -0.938 176.768 177.584 0.204 0.000 1.101 97 A CA -1.079 51.054 52.037 0.158 0.000 0.771 97 A CB 1.167 20.349 19.000 0.303 0.000 1.287 97 A HN 0.808 nan 8.150 nan 0.000 0.436 98 N N 0.936 119.758 118.700 0.203 0.000 2.454 98 N HA 0.230 4.970 4.740 -0.001 0.000 0.260 98 N C -0.790 174.896 175.510 0.294 0.000 1.218 98 N CA 0.789 53.965 53.050 0.211 0.000 0.904 98 N CB 0.467 39.061 38.487 0.179 0.000 1.065 98 N HN 0.512 nan 8.380 nan 0.000 0.462 99 I N 0.951 121.644 120.570 0.204 0.000 2.466 99 I HA 0.304 4.473 4.170 -0.001 0.000 0.289 99 I C -0.054 176.105 176.117 0.070 0.000 1.026 99 I CA -1.082 60.248 61.300 0.049 0.000 1.078 99 I CB 1.862 39.851 38.000 -0.018 0.000 1.249 99 I HN 0.352 nan 8.210 nan 0.000 0.429 100 A N 5.231 128.039 122.820 -0.019 0.000 2.343 100 A HA 0.681 5.001 4.320 -0.001 0.000 0.305 100 A C 0.432 178.006 177.584 -0.017 0.000 1.308 100 A CA -0.410 51.663 52.037 0.060 0.000 0.949 100 A CB 0.212 19.313 19.000 0.168 0.000 1.148 100 A HN 0.822 nan 8.150 nan 0.000 0.545 101 A N 4.185 127.072 122.820 0.111 0.000 2.457 101 A HA 0.485 4.804 4.320 -0.001 0.000 0.298 101 A C 0.195 177.829 177.584 0.084 0.000 1.288 101 A CA -0.259 51.852 52.037 0.124 0.000 0.956 101 A CB -0.602 18.486 19.000 0.147 0.000 1.135 101 A HN 0.767 nan 8.150 nan 0.000 0.535 102 I N 3.560 124.144 120.570 0.025 0.000 2.505 102 I HA 0.033 4.203 4.170 -0.001 0.000 0.287 102 I C 1.532 177.709 176.117 0.101 0.000 1.104 102 I CA 0.406 61.737 61.300 0.052 0.000 1.387 102 I CB 0.753 38.725 38.000 -0.047 0.000 1.404 102 I HN 0.817 nan 8.210 nan 0.000 0.528 103 T N 0.992 115.608 114.554 0.103 0.000 2.990 103 T HA 0.217 4.567 4.350 -0.001 0.000 0.250 103 T C 0.382 175.125 174.700 0.072 0.000 1.041 103 T CA -0.178 61.962 62.100 0.067 0.000 1.010 103 T CB 0.456 69.357 68.868 0.054 0.000 1.003 103 T HN 0.629 nan 8.240 nan 0.000 0.499 104 E N 0.648 120.903 120.200 0.092 0.000 2.372 104 E HA 0.526 4.876 4.350 -0.001 0.000 0.279 104 E C -1.643 175.001 176.600 0.074 0.000 0.946 104 E CA -0.637 55.812 56.400 0.081 0.000 0.769 104 E CB 2.075 31.805 29.700 0.050 0.000 1.230 104 E HN 0.333 nan 8.360 nan 0.000 0.442 105 S N 2.411 118.162 115.700 0.086 0.000 2.588 105 S HA 0.588 5.058 4.470 -0.001 0.000 0.269 105 S C -1.724 172.928 174.600 0.086 0.000 1.157 105 S CA -0.973 57.267 58.200 0.067 0.000 0.824 105 S CB 1.941 65.183 63.200 0.071 0.000 1.126 105 S HN 0.451 nan 8.310 nan 0.000 0.464 106 D N 0.166 120.617 120.400 0.084 0.000 2.970 106 D HA 0.390 5.029 4.640 -0.001 0.000 0.230 106 D C -0.878 175.543 176.300 0.202 0.000 1.276 106 D CA -0.402 53.658 54.000 0.100 0.000 0.910 106 D CB 1.245 42.052 40.800 0.010 0.000 1.590 106 D HN 0.749 nan 8.370 nan 0.000 0.551 107 K N 2.012 122.559 120.400 0.245 0.000 2.975 107 K HA -0.258 4.062 4.320 -0.001 0.000 0.257 107 K C 0.320 177.173 176.600 0.422 0.000 1.005 107 K CA 0.600 57.074 56.287 0.311 0.000 0.738 107 K CB -1.125 31.547 32.500 0.286 0.000 1.236 107 K HN 0.408 nan 8.250 nan 0.000 0.483 108 F N 0.208 120.265 119.950 0.179 0.000 2.298 108 F HA 0.243 4.770 4.527 -0.001 0.000 0.282 108 F C 0.646 176.424 175.800 -0.036 0.000 1.045 108 F CA 0.088 58.120 58.000 0.053 0.000 1.280 108 F CB 0.309 39.228 39.000 -0.134 0.000 1.114 108 F HN -0.091 nan 8.300 nan 0.000 0.546 109 F N 1.827 121.749 119.950 -0.047 0.000 2.418 109 F HA 0.326 4.853 4.527 -0.000 0.000 0.341 109 F C 0.192 175.916 175.800 -0.126 0.000 1.120 109 F CA -0.681 57.114 58.000 -0.341 0.000 1.232 109 F CB 0.235 39.025 39.000 -0.351 0.000 1.175 109 F HN -0.258 nan 8.300 nan 0.000 0.569 110 I N 2.666 123.142 120.570 -0.157 0.000 2.354 110 I HA 0.160 4.330 4.170 -0.001 0.000 0.292 110 I C -0.069 175.826 176.117 -0.370 0.000 0.989 110 I CA -0.906 60.290 61.300 -0.174 0.000 1.188 110 I CB 1.129 39.038 38.000 -0.151 0.000 1.342 110 I HN 0.431 nan 8.210 nan 0.000 0.457 111 N N 4.678 122.946 118.700 -0.720 0.000 2.438 111 N HA 0.185 4.925 4.740 -0.001 0.000 0.267 111 N C 0.767 175.972 175.510 -0.509 0.000 1.222 111 N CA 1.374 53.743 53.050 -1.135 0.000 0.930 111 N CB 0.661 38.295 38.487 -1.422 0.000 1.083 111 N HN 0.882 nan 8.380 nan 0.000 0.476 112 G N 1.462 110.041 108.800 -0.368 0.000 2.195 112 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.224 112 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.224 112 G C 0.165 174.998 174.900 -0.112 0.000 0.990 112 G CA 0.296 45.283 45.100 -0.189 0.000 0.639 112 G HN 0.961 nan 8.290 nan 0.000 0.514 113 S N -0.579 115.008 115.700 -0.187 0.000 2.617 113 S HA 0.504 4.973 4.470 -0.001 0.000 0.269 113 S C 0.683 175.198 174.600 -0.142 0.000 1.292 113 S CA 0.325 58.409 58.200 -0.194 0.000 1.010 113 S CB 1.585 64.504 63.200 -0.467 0.000 0.944 113 S HN 0.360 nan 8.310 nan 0.000 0.536 114 N N 1.393 119.990 118.700 -0.170 0.000 2.273 114 N HA 0.156 4.896 4.740 -0.001 0.000 0.231 114 N C -0.557 174.632 175.510 -0.534 0.000 1.134 114 N CA -0.508 52.317 53.050 -0.374 0.000 0.856 114 N CB 0.259 38.533 38.487 -0.355 0.000 1.068 114 N HN 0.816 nan 8.380 nan 0.000 0.510 115 W N -0.110 120.955 121.300 -0.391 0.000 2.719 115 W HA 0.507 5.167 4.660 -0.000 0.000 0.352 115 W C -0.700 175.748 176.519 -0.119 0.000 1.085 115 W CA -0.632 56.502 57.345 -0.350 0.000 1.187 115 W CB 0.684 29.983 29.460 -0.269 0.000 1.417 115 W HN -0.140 nan 8.180 nan 0.000 0.557 116 E N 0.902 121.267 120.200 0.275 0.000 2.676 116 E HA 0.356 4.706 4.350 -0.001 0.000 0.225 116 E C 0.383 177.252 176.600 0.449 0.000 0.944 116 E CA -0.000 56.488 56.400 0.147 0.000 1.156 116 E CB 1.510 31.221 29.700 0.018 0.000 1.117 116 E HN 0.669 nan 8.360 nan 0.000 0.523 117 G N 0.201 109.371 108.800 0.617 0.000 2.550 117 G HA2 0.604 4.564 3.960 -0.001 0.000 0.293 117 G HA3 0.604 4.564 3.960 -0.001 0.000 0.293 117 G C -1.834 173.208 174.900 0.238 0.000 1.402 117 G CA -0.680 44.646 45.100 0.378 0.000 0.784 117 G HN 0.050 nan 8.290 nan 0.000 0.482 118 I N -0.193 120.435 120.570 0.097 0.000 2.569 118 I HA 0.619 4.788 4.170 -0.001 0.000 0.290 118 I C -1.657 174.525 176.117 0.108 0.000 1.088 118 I CA -1.148 60.157 61.300 0.008 0.000 1.047 118 I CB 2.034 40.065 38.000 0.051 0.000 1.237 118 I HN 0.478 nan 8.210 nan 0.000 0.421 119 L N 7.997 129.238 121.223 0.029 0.000 2.283 119 L HA 0.629 4.968 4.340 -0.001 0.000 0.281 119 L C 0.104 176.942 176.870 -0.053 0.000 1.033 119 L CA -0.010 54.827 54.840 -0.005 0.000 0.848 119 L CB 0.945 42.856 42.059 -0.246 0.000 1.226 119 L HN 0.636 nan 8.230 nan 0.000 0.429 120 G N 5.189 114.009 108.800 0.034 0.000 2.360 120 G HA2 0.374 4.334 3.960 -0.001 0.000 0.279 120 G HA3 0.374 4.334 3.960 -0.001 0.000 0.279 120 G C 0.412 175.295 174.900 -0.028 0.000 1.189 120 G CA -0.374 44.733 45.100 0.012 0.000 0.941 120 G HN 0.746 nan 8.290 nan 0.000 0.445 121 L N 1.939 123.107 121.223 -0.093 0.000 2.693 121 L HA 0.277 4.617 4.340 -0.001 0.000 0.235 121 L C 1.861 178.690 176.870 -0.069 0.000 1.127 121 L CA -0.108 54.641 54.840 -0.152 0.000 0.914 121 L CB 0.032 41.814 42.059 -0.461 0.000 1.193 121 L HN 0.592 nan 8.230 nan 0.000 0.502 122 A N -0.771 121.971 122.820 -0.130 0.000 2.275 122 A HA 0.423 4.743 4.320 -0.001 0.000 0.282 122 A C -0.752 176.579 177.584 -0.420 0.000 1.275 122 A CA -0.054 51.694 52.037 -0.481 0.000 0.842 122 A CB 0.052 18.830 19.000 -0.370 0.000 1.280 122 A HN 0.080 nan 8.150 nan 0.000 0.508 123 Y N -1.966 118.203 120.300 -0.217 0.000 2.432 123 Y HA 0.457 5.007 4.550 -0.001 0.000 0.322 123 Y C 1.637 177.520 175.900 -0.027 0.000 1.246 123 Y CA 0.163 58.218 58.100 -0.074 0.000 1.268 123 Y CB 1.038 39.466 38.460 -0.053 0.000 1.276 123 Y HN 0.682 nan 8.280 nan 0.000 0.499 124 A N 0.712 123.658 122.820 0.211 0.000 1.958 124 A HA -0.297 4.023 4.320 -0.001 0.000 0.221 124 A C 1.989 179.637 177.584 0.106 0.000 1.178 124 A CA 2.169 54.284 52.037 0.130 0.000 0.642 124 A CB -0.773 18.298 19.000 0.120 0.000 0.816 124 A HN 0.921 nan 8.150 nan 0.000 0.453 125 E N 0.362 120.641 120.200 0.131 0.000 2.147 125 E HA -0.213 4.137 4.350 -0.001 0.000 0.199 125 E C 1.445 178.111 176.600 0.110 0.000 1.005 125 E CA 1.866 58.343 56.400 0.128 0.000 0.810 125 E CB -0.398 29.421 29.700 0.198 0.000 0.736 125 E HN 0.833 nan 8.360 nan 0.000 0.460 126 I N -2.862 117.734 120.570 0.044 0.000 3.941 126 I HA 0.471 4.640 4.170 -0.001 0.000 0.335 126 I C 0.453 176.554 176.117 -0.025 0.000 1.402 126 I CA -0.453 60.821 61.300 -0.043 0.000 1.112 126 I CB 0.284 38.083 38.000 -0.334 0.000 1.043 126 I HN -0.018 nan 8.210 nan 0.000 0.395 127 A N 1.750 124.585 122.820 0.024 0.000 2.462 127 A HA 0.516 4.836 4.320 -0.001 0.000 0.243 127 A C 0.141 177.753 177.584 0.047 0.000 1.076 127 A CA -0.088 51.979 52.037 0.050 0.000 0.773 127 A CB 0.220 19.265 19.000 0.075 0.000 1.010 127 A HN 0.527 nan 8.150 nan 0.000 0.493 128 R N 2.443 122.972 120.500 0.049 0.000 2.540 128 R HA 0.427 4.767 4.340 -0.001 0.000 0.287 128 R C -1.767 174.563 176.300 0.050 0.000 0.980 128 R CA -1.646 54.470 56.100 0.026 0.000 0.966 128 R CB 1.120 31.400 30.300 -0.033 0.000 1.106 128 R HN 0.538 nan 8.270 nan 0.000 0.480 129 P HA -0.049 nan 4.420 nan 0.000 0.227 129 P C -0.884 176.434 177.300 0.031 0.000 1.161 129 P CA 1.030 64.145 63.100 0.024 0.000 0.788 129 P CB 0.205 31.921 31.700 0.026 0.000 0.822 130 D N -2.150 118.275 120.400 0.041 0.000 2.665 130 D HA 0.090 4.730 4.640 -0.001 0.000 0.287 130 D C -0.220 176.111 176.300 0.052 0.000 1.266 130 D CA -0.667 53.359 54.000 0.043 0.000 0.830 130 D CB -0.285 40.536 40.800 0.036 0.000 1.356 130 D HN -0.296 nan 8.370 nan 0.000 0.437 131 D N -0.927 119.504 120.400 0.052 0.000 2.378 131 D HA -0.087 4.553 4.640 -0.001 0.000 0.227 131 D C 1.354 177.688 176.300 0.056 0.000 1.012 131 D CA 0.898 54.933 54.000 0.059 0.000 0.905 131 D CB -0.236 40.599 40.800 0.058 0.000 0.895 131 D HN 0.283 nan 8.370 nan 0.000 0.532 132 S N -0.395 115.335 115.700 0.049 0.000 2.461 132 S HA -0.055 4.415 4.470 -0.001 0.000 0.228 132 S C 0.909 175.541 174.600 0.054 0.000 1.005 132 S CA -0.450 57.777 58.200 0.046 0.000 0.942 132 S CB -0.550 62.673 63.200 0.037 0.000 0.776 132 S HN 0.261 nan 8.310 nan 0.000 0.514 133 L N 3.396 124.657 121.223 0.064 0.000 2.433 133 L HA 0.317 4.657 4.340 -0.001 0.000 0.284 133 L C 0.248 177.171 176.870 0.089 0.000 1.120 133 L CA -0.015 54.872 54.840 0.078 0.000 0.879 133 L CB -0.222 41.891 42.059 0.090 0.000 1.232 133 L HN 0.284 nan 8.230 nan 0.000 0.454 134 E N 6.862 127.111 120.200 0.082 0.000 2.406 134 E HA 0.088 4.438 4.350 -0.001 0.000 0.258 134 E C -2.094 174.570 176.600 0.107 0.000 1.043 134 E CA -1.555 54.894 56.400 0.082 0.000 0.929 134 E CB 0.534 30.267 29.700 0.055 0.000 0.969 134 E HN 0.455 nan 8.360 nan 0.000 0.462 135 P HA -0.102 nan 4.420 nan 0.000 0.268 135 P C 0.124 177.517 177.300 0.154 0.000 1.208 135 P CA 0.018 63.209 63.100 0.152 0.000 0.777 135 P CB 0.355 32.134 31.700 0.132 0.000 0.875 136 F N 2.634 122.606 119.950 0.036 0.000 2.045 136 F HA -0.286 4.241 4.527 -0.001 0.000 0.297 136 F C 1.980 177.756 175.800 -0.041 0.000 1.114 136 F CA 1.709 59.681 58.000 -0.047 0.000 1.207 136 F CB -0.829 38.062 39.000 -0.182 0.000 0.964 136 F HN 0.248 nan 8.300 nan 0.000 0.486 137 F N 1.208 121.123 119.950 -0.058 0.000 2.186 137 F HA -0.141 4.386 4.527 -0.000 0.000 0.299 137 F C 2.011 177.718 175.800 -0.156 0.000 1.090 137 F CA 2.046 59.951 58.000 -0.158 0.000 1.307 137 F CB -0.678 38.315 39.000 -0.013 0.000 1.019 137 F HN 0.035 nan 8.300 nan 0.000 0.489 138 D N -0.635 119.811 120.400 0.078 0.000 2.092 138 D HA -0.211 4.429 4.640 -0.001 0.000 0.193 138 D C 2.364 178.586 176.300 -0.130 0.000 0.994 138 D CA 1.998 56.013 54.000 0.024 0.000 0.828 138 D CB -0.397 40.453 40.800 0.084 0.000 0.963 138 D HN 0.157 nan 8.370 nan 0.000 0.450 139 S N 0.120 115.705 115.700 -0.192 0.000 2.383 139 S HA -0.150 4.319 4.470 -0.001 0.000 0.229 139 S C 1.786 176.159 174.600 -0.378 0.000 1.030 139 S CA 0.491 58.544 58.200 -0.245 0.000 1.002 139 S CB -0.296 62.771 63.200 -0.221 0.000 0.829 139 S HN 0.191 nan 8.310 nan 0.000 0.467 140 L N 1.687 122.531 121.223 -0.630 0.000 2.056 140 L HA 0.029 4.369 4.340 -0.001 0.000 0.207 140 L C 2.158 178.744 176.870 -0.474 0.000 1.078 140 L CA 1.516 55.944 54.840 -0.687 0.000 0.749 140 L CB -0.614 40.815 42.059 -1.051 0.000 0.901 140 L HN 0.126 nan 8.230 nan 0.000 0.433 141 V N -0.428 119.220 119.914 -0.443 0.000 2.379 141 V HA -0.231 3.889 4.120 -0.001 0.000 0.245 141 V C 2.637 178.644 176.094 -0.145 0.000 1.044 141 V CA 1.849 63.996 62.300 -0.255 0.000 1.036 141 V CB -0.503 31.232 31.823 -0.148 0.000 0.664 141 V HN 0.448 nan 8.190 nan 0.000 0.453 142 K N -0.223 120.097 120.400 -0.133 0.000 2.063 142 K HA -0.207 4.113 4.320 -0.001 0.000 0.208 142 K C 2.049 178.582 176.600 -0.111 0.000 1.048 142 K CA 1.681 57.916 56.287 -0.088 0.000 0.928 142 K CB -0.042 32.416 32.500 -0.070 0.000 0.713 142 K HN 0.532 nan 8.250 nan 0.000 0.442 143 Q N -0.394 119.311 119.800 -0.158 0.000 2.319 143 Q HA 0.023 4.363 4.340 -0.001 0.000 0.202 143 Q C 0.191 176.065 176.000 -0.210 0.000 0.896 143 Q CA 0.429 56.136 55.803 -0.160 0.000 0.942 143 Q CB 1.145 29.792 28.738 -0.152 0.000 1.083 143 Q HN 0.316 nan 8.270 nan 0.000 0.510 144 T N -3.724 110.690 114.554 -0.233 0.000 2.716 144 T HA 0.259 4.609 4.350 -0.001 0.000 0.286 144 T C -0.031 174.509 174.700 -0.265 0.000 1.052 144 T CA -0.850 61.078 62.100 -0.287 0.000 1.024 144 T CB 1.138 69.885 68.868 -0.201 0.000 1.349 144 T HN 0.009 nan 8.240 nan 0.000 0.525 145 H N -0.122 118.924 119.070 -0.040 0.000 2.524 145 H HA 0.413 4.969 4.556 -0.001 0.000 0.299 145 H C 0.095 175.420 175.328 -0.005 0.000 1.074 145 H CA -0.292 55.746 56.048 -0.017 0.000 1.115 145 H CB -0.539 29.222 29.762 -0.002 0.000 1.522 145 H HN 0.294 nan 8.280 nan 0.000 0.543 146 V N 3.899 123.837 119.914 0.041 0.000 2.479 146 V HA 0.062 4.181 4.120 -0.001 0.000 0.281 146 V C -1.754 174.374 176.094 0.058 0.000 1.031 146 V CA -1.268 61.051 62.300 0.031 0.000 1.038 146 V CB 0.753 32.531 31.823 -0.076 0.000 0.981 146 V HN 0.174 nan 8.190 nan 0.000 0.478 147 P HA 0.046 nan 4.420 nan 0.000 0.267 147 P C -0.080 177.334 177.300 0.190 0.000 1.200 147 P CA -0.252 62.930 63.100 0.136 0.000 0.772 147 P CB 0.321 32.108 31.700 0.145 0.000 0.855 148 N N 2.832 121.654 118.700 0.203 0.000 3.103 148 N HA 0.176 4.916 4.740 -0.001 0.000 0.305 148 N C -0.691 175.020 175.510 0.335 0.000 1.232 148 N CA 0.060 53.308 53.050 0.330 0.000 1.190 148 N CB -1.266 37.370 38.487 0.248 0.000 1.461 148 N HN 0.346 nan 8.380 nan 0.000 0.538 149 L N -1.389 120.065 121.223 0.386 0.000 2.710 149 L HA 0.762 5.101 4.340 -0.001 0.000 0.260 149 L C -1.494 175.513 176.870 0.228 0.000 0.993 149 L CA -1.227 53.716 54.840 0.171 0.000 0.877 149 L CB 1.291 43.371 42.059 0.036 0.000 1.461 149 L HN -0.020 nan 8.230 nan 0.000 0.413 150 F N -0.406 119.463 119.950 -0.135 0.000 2.643 150 F HA 0.967 5.494 4.527 -0.000 0.000 0.314 150 F C -0.790 174.924 175.800 -0.144 0.000 1.096 150 F CA -0.355 57.556 58.000 -0.149 0.000 0.953 150 F CB 1.580 40.427 39.000 -0.256 0.000 1.345 150 F HN 0.767 nan 8.300 nan 0.000 0.468 151 S N 1.248 116.918 115.700 -0.050 0.000 2.564 151 S HA 0.852 5.322 4.470 -0.001 0.000 0.274 151 S C -1.687 172.900 174.600 -0.023 0.000 1.124 151 S CA -0.854 57.202 58.200 -0.241 0.000 0.869 151 S CB 1.853 64.731 63.200 -0.537 0.000 1.105 151 S HN 0.882 nan 8.310 nan 0.000 0.472 152 L N 1.728 122.905 121.223 -0.076 0.000 2.381 152 L HA 0.556 4.896 4.340 -0.001 0.000 0.274 152 L C -0.484 176.443 176.870 0.095 0.000 0.988 152 L CA -0.409 54.455 54.840 0.041 0.000 0.824 152 L CB 2.108 44.197 42.059 0.049 0.000 1.263 152 L HN 0.788 nan 8.230 nan 0.000 0.410 153 Q N 4.846 124.751 119.800 0.174 0.000 2.425 153 Q HA 0.464 4.804 4.340 -0.001 0.000 0.254 153 Q C -1.505 174.483 176.000 -0.020 0.000 1.032 153 Q CA -0.548 55.352 55.803 0.162 0.000 0.798 153 Q CB 1.073 29.915 28.738 0.174 0.000 1.210 153 Q HN 0.614 nan 8.270 nan 0.000 0.491 154 L N 3.686 124.840 121.223 -0.116 0.000 2.260 154 L HA 0.301 4.641 4.340 -0.001 0.000 0.289 154 L C 0.445 177.286 176.870 -0.047 0.000 1.057 154 L CA -0.658 53.990 54.840 -0.320 0.000 0.811 154 L CB 0.910 42.616 42.059 -0.589 0.000 1.184 154 L HN 0.798 nan 8.230 nan 0.000 0.429 155 c N 1.005 119.656 118.600 0.085 0.000 2.519 155 c HA 0.254 4.823 4.570 -0.001 0.000 0.297 155 c C 1.557 175.736 174.090 0.148 0.000 1.414 155 c CA 0.460 56.852 56.329 0.105 0.000 1.893 155 c CB -0.291 42.264 42.510 0.076 0.000 2.134 155 c HN 1.130 nan 8.230 nan 0.000 0.580 156 G N 1.224 110.151 108.800 0.212 0.000 2.289 156 G HA2 0.284 4.244 3.960 -0.001 0.000 0.280 156 G HA3 0.284 4.244 3.960 -0.001 0.000 0.280 156 G C 0.318 175.241 174.900 0.038 0.000 1.089 156 G CA 0.407 45.575 45.100 0.113 0.000 0.939 156 G HN 1.985 nan 8.290 nan 0.000 0.499 169 S N -0.211 115.468 115.700 -0.034 0.000 2.549 169 S HA 0.516 4.986 4.470 -0.001 0.000 0.279 169 S C 0.325 174.883 174.600 -0.070 0.000 1.321 169 S CA 0.206 58.376 58.200 -0.050 0.000 1.054 169 S CB -0.124 63.055 63.200 -0.035 0.000 0.899 169 S HN 2.080 nan 8.310 nan 0.000 0.497 170 V N 2.362 122.201 119.914 -0.126 0.000 3.093 170 V HA 1.063 5.183 4.120 -0.001 0.000 0.320 170 V C 0.539 176.573 176.094 -0.100 0.000 1.093 170 V CA -0.170 62.051 62.300 -0.132 0.000 1.016 170 V CB 1.140 32.777 31.823 -0.310 0.000 1.096 170 V HN 1.091 nan 8.190 nan 0.000 0.452 171 G N -1.086 107.735 108.800 0.036 0.000 2.684 171 G HA2 0.903 4.862 3.960 -0.001 0.000 0.290 171 G HA3 0.903 4.862 3.960 -0.001 0.000 0.290 171 G C -0.520 174.488 174.900 0.180 0.000 1.425 171 G CA -0.218 44.920 45.100 0.064 0.000 0.822 171 G HN 1.721 nan 8.290 nan 0.000 0.482 172 G N -1.292 107.565 108.800 0.095 0.000 2.340 172 G HA2 0.610 4.569 3.960 -0.001 0.000 0.299 172 G HA3 0.610 4.569 3.960 -0.001 0.000 0.299 172 G C -1.368 173.543 174.900 0.018 0.000 1.291 172 G CA 0.050 45.179 45.100 0.048 0.000 0.841 172 G HN 1.282 nan 8.290 nan 0.000 0.500 173 S N -0.345 115.363 115.700 0.014 0.000 2.547 173 S HA 0.642 5.112 4.470 -0.001 0.000 0.281 173 S C -0.584 174.044 174.600 0.047 0.000 1.118 173 S CA -0.502 57.718 58.200 0.034 0.000 0.947 173 S CB 1.697 64.927 63.200 0.051 0.000 1.053 173 S HN 0.831 nan 8.310 nan 0.000 0.482 174 M N 4.730 124.356 119.600 0.043 0.000 2.043 174 M HA 0.483 4.963 4.480 -0.001 0.000 0.322 174 M C -1.706 174.637 176.300 0.072 0.000 0.962 174 M CA -0.682 54.650 55.300 0.053 0.000 0.927 174 M CB 0.160 32.759 32.600 -0.001 0.000 1.466 174 M HN 0.450 nan 8.290 nan 0.000 0.412 175 I N 6.474 127.090 120.570 0.076 0.000 2.312 175 I HA 0.288 4.458 4.170 -0.001 0.000 0.291 175 I C -0.013 176.116 176.117 0.019 0.000 1.031 175 I CA -0.406 60.893 61.300 -0.001 0.000 1.293 175 I CB 0.370 38.291 38.000 -0.131 0.000 1.403 175 I HN 0.654 nan 8.210 nan 0.000 0.484 176 I N 5.277 125.890 120.570 0.072 0.000 2.315 176 I HA 0.292 4.461 4.170 -0.001 0.000 0.291 176 I C 1.251 177.461 176.117 0.155 0.000 1.006 176 I CA 0.080 61.498 61.300 0.197 0.000 1.265 176 I CB 1.028 39.152 38.000 0.208 0.000 1.387 176 I HN 0.887 nan 8.210 nan 0.000 0.475 177 G N 4.492 113.433 108.800 0.235 0.000 2.159 177 G HA2 -0.145 3.815 3.960 -0.001 0.000 0.256 177 G HA3 -0.145 3.815 3.960 -0.001 0.000 0.256 177 G C 0.367 175.299 174.900 0.053 0.000 0.977 177 G CA 0.062 45.275 45.100 0.187 0.000 0.652 177 G HN 1.181 nan 8.290 nan 0.000 0.531 178 G N -1.384 107.289 108.800 -0.212 0.000 2.489 178 G HA2 0.643 4.603 3.960 -0.001 0.000 0.305 178 G HA3 0.643 4.603 3.960 -0.001 0.000 0.305 178 G C -1.556 173.048 174.900 -0.494 0.000 1.311 178 G CA -0.437 44.407 45.100 -0.427 0.000 0.813 178 G HN 0.772 nan 8.290 nan 0.000 0.480 179 I N 0.705 121.036 120.570 -0.400 0.000 2.498 179 I HA 0.339 4.509 4.170 -0.001 0.000 0.290 179 I C -1.463 174.545 176.117 -0.182 0.000 1.032 179 I CA -0.665 60.542 61.300 -0.156 0.000 1.073 179 I CB 2.444 40.429 38.000 -0.025 0.000 1.251 179 I HN 0.338 nan 8.210 nan 0.000 0.426 180 D N 5.153 125.527 120.400 -0.044 0.000 2.427 180 D HA 0.200 4.839 4.640 -0.001 0.000 0.226 180 D C 0.973 177.187 176.300 -0.143 0.000 1.076 180 D CA -0.241 53.731 54.000 -0.047 0.000 0.849 180 D CB 0.764 41.584 40.800 0.034 0.000 1.052 180 D HN 0.472 nan 8.370 nan 0.000 0.515 181 H N 1.691 120.818 119.070 0.094 0.000 2.518 181 H HA -0.101 4.455 4.556 -0.001 0.000 0.289 181 H C 1.823 176.957 175.328 -0.323 0.000 1.051 181 H CA 1.111 57.064 56.048 -0.158 0.000 1.280 181 H CB 0.029 29.714 29.762 -0.129 0.000 1.380 181 H HN 0.398 nan 8.280 nan 0.000 0.566 182 S N 0.633 116.275 115.700 -0.096 0.000 2.481 182 S HA -0.018 4.451 4.470 -0.001 0.000 0.231 182 S C 1.905 176.406 174.600 -0.165 0.000 0.996 182 S CA 0.278 58.409 58.200 -0.114 0.000 0.942 182 S CB -0.486 62.684 63.200 -0.050 0.000 0.768 182 S HN 0.312 nan 8.310 nan 0.000 0.520 183 L N 0.442 121.505 121.223 -0.267 0.000 2.591 183 L HA 0.315 4.655 4.340 -0.001 0.000 0.228 183 L C 0.382 177.109 176.870 -0.240 0.000 1.133 183 L CA -0.176 54.453 54.840 -0.351 0.000 0.880 183 L CB -0.475 41.170 42.059 -0.689 0.000 1.033 183 L HN 0.598 nan 8.230 nan 0.000 0.450 184 Y N -2.343 117.799 120.300 -0.263 0.000 2.625 184 Y HA 0.646 5.196 4.550 -0.001 0.000 0.338 184 Y C -0.371 175.532 175.900 0.005 0.000 1.123 184 Y CA -1.361 56.693 58.100 -0.078 0.000 1.046 184 Y CB 1.112 39.580 38.460 0.014 0.000 1.299 184 Y HN -0.095 nan 8.280 nan 0.000 0.464 185 T N -0.513 114.133 114.554 0.154 0.000 2.924 185 T HA 0.790 5.140 4.350 -0.001 0.000 0.291 185 T C 0.447 175.278 174.700 0.218 0.000 1.045 185 T CA -0.164 61.979 62.100 0.071 0.000 1.015 185 T CB 1.055 69.952 68.868 0.049 0.000 1.103 185 T HN 2.312 nan 8.240 nan 0.000 0.496 186 G N 1.189 110.074 108.800 0.141 0.000 2.601 186 G HA2 -0.043 3.917 3.960 -0.001 0.000 0.252 186 G HA3 -0.043 3.917 3.960 -0.001 0.000 0.252 186 G C -0.004 175.061 174.900 0.276 0.000 1.294 186 G CA -0.058 45.152 45.100 0.183 0.000 0.912 186 G HN 1.546 nan 8.290 nan 0.000 0.574 187 S N -1.399 114.447 115.700 0.243 0.000 2.638 187 S HA 0.721 5.191 4.470 -0.001 0.000 0.298 187 S C 0.269 174.893 174.600 0.041 0.000 1.111 187 S CA -0.607 57.680 58.200 0.144 0.000 1.027 187 S CB 0.972 64.166 63.200 -0.011 0.000 1.064 187 S HN 0.796 nan 8.310 nan 0.000 0.525 188 L N 3.166 124.265 121.223 -0.206 0.000 2.305 188 L HA 0.399 4.738 4.340 -0.001 0.000 0.281 188 L C -1.035 175.411 176.870 -0.706 0.000 1.085 188 L CA -0.366 54.184 54.840 -0.485 0.000 0.813 188 L CB 0.617 42.256 42.059 -0.700 0.000 1.157 188 L HN 0.689 nan 8.230 nan 0.000 0.436 189 W N 2.734 123.610 121.300 -0.707 0.000 2.573 189 W HA 0.467 5.126 4.660 -0.001 0.000 0.326 189 W C -0.714 175.176 176.519 -1.047 0.000 1.049 189 W CA -0.248 56.532 57.345 -0.941 0.000 1.220 189 W CB 1.024 29.656 29.460 -1.379 0.000 1.373 189 W HN 0.192 nan 8.180 nan 0.000 0.507 190 Y N 1.310 121.381 120.300 -0.382 0.000 2.409 190 Y HA 0.555 5.105 4.550 -0.001 0.000 0.339 190 Y C 0.457 176.487 175.900 0.217 0.000 1.033 190 Y CA -0.894 57.150 58.100 -0.093 0.000 1.094 190 Y CB 2.272 40.674 38.460 -0.097 0.000 1.210 190 Y HN 0.148 nan 8.280 nan 0.000 0.456 191 T N 4.766 119.630 114.554 0.517 0.000 2.841 191 T HA 0.491 4.841 4.350 -0.001 0.000 0.283 191 T C -2.893 171.983 174.700 0.292 0.000 1.000 191 T CA -2.551 59.837 62.100 0.480 0.000 0.977 191 T CB 1.030 70.182 68.868 0.473 0.000 0.979 191 T HN 0.228 nan 8.240 nan 0.000 0.446 192 P HA 0.260 nan 4.420 nan 0.000 0.268 192 P C -0.455 176.953 177.300 0.181 0.000 1.205 192 P CA -0.197 63.004 63.100 0.168 0.000 0.771 192 P CB 0.238 32.020 31.700 0.137 0.000 0.858 193 I N 3.635 124.313 120.570 0.181 0.000 2.483 193 I HA 0.071 4.241 4.170 -0.001 0.000 0.291 193 I C 2.032 178.259 176.117 0.183 0.000 1.112 193 I CA 0.184 61.620 61.300 0.227 0.000 1.350 193 I CB 0.217 38.389 38.000 0.286 0.000 1.419 193 I HN 0.418 nan 8.210 nan 0.000 0.523 194 R N 5.730 126.351 120.500 0.202 0.000 2.105 194 R HA -0.031 4.309 4.340 -0.001 0.000 0.239 194 R C 0.736 177.117 176.300 0.135 0.000 1.135 194 R CA 1.311 57.510 56.100 0.164 0.000 0.967 194 R CB 0.257 30.670 30.300 0.189 0.000 0.861 194 R HN 0.621 nan 8.270 nan 0.000 0.442 195 R N -0.285 120.336 120.500 0.202 0.000 2.594 195 R HA 0.103 4.443 4.340 -0.001 0.000 0.265 195 R C -1.668 174.761 176.300 0.215 0.000 1.070 195 R CA -0.490 55.679 56.100 0.116 0.000 0.909 195 R CB 1.553 31.830 30.300 -0.038 0.000 1.243 195 R HN 0.054 nan 8.270 nan 0.000 0.455 196 E N 4.800 124.951 120.200 -0.082 0.000 1.856 196 E HA 0.100 4.450 4.350 -0.001 0.000 0.263 196 E C -0.290 176.260 176.600 -0.084 0.000 1.137 196 E CA -0.052 56.017 56.400 -0.551 0.000 1.007 196 E CB 0.281 29.321 29.700 -1.100 0.000 1.117 196 E HN 0.497 nan 8.360 nan 0.000 0.438 197 W N 1.665 122.950 121.300 -0.025 0.000 4.565 197 W HA 0.160 4.820 4.660 -0.001 0.000 0.169 197 W C -0.341 176.164 176.519 -0.023 0.000 3.393 197 W CA -0.262 57.096 57.345 0.020 0.000 1.387 197 W CB -0.516 28.951 29.460 0.011 0.000 1.999 197 W HN 0.033 nan 8.180 nan 0.000 0.487 198 Y N 0.934 120.862 120.300 -0.620 0.000 2.260 198 Y HA 0.228 4.778 4.550 -0.001 0.000 0.339 198 Y C -0.013 175.801 175.900 -0.144 0.000 1.317 198 Y CA -0.061 57.773 58.100 -0.443 0.000 1.514 198 Y CB -0.051 38.037 38.460 -0.620 0.000 1.382 198 Y HN -0.175 nan 8.280 nan 0.000 0.581 199 Y N 1.021 121.494 120.300 0.289 0.000 2.568 199 Y HA 0.110 4.660 4.550 -0.001 0.000 0.338 199 Y C 0.372 176.430 175.900 0.265 0.000 1.245 199 Y CA -0.493 57.807 58.100 0.332 0.000 1.667 199 Y CB -0.476 38.200 38.460 0.360 0.000 1.568 199 Y HN 0.397 nan 8.280 nan 0.000 0.471 200 E N 2.749 123.183 120.200 0.389 0.000 2.227 200 E HA 0.546 4.895 4.350 -0.001 0.000 0.282 200 E C -0.801 175.972 176.600 0.288 0.000 1.015 200 E CA -0.600 55.995 56.400 0.324 0.000 0.823 200 E CB 0.962 30.945 29.700 0.473 0.000 1.081 200 E HN 0.410 nan 8.360 nan 0.000 0.396 201 V N 1.409 121.456 119.914 0.221 0.000 3.156 201 V HA 0.639 4.758 4.120 -0.001 0.000 0.311 201 V C -0.593 175.586 176.094 0.141 0.000 1.208 201 V CA -0.989 61.420 62.300 0.181 0.000 1.063 201 V CB 1.644 33.567 31.823 0.167 0.000 1.098 201 V HN 0.619 nan 8.190 nan 0.000 0.452 202 I N 1.555 122.188 120.570 0.106 0.000 2.410 202 I HA 0.480 4.649 4.170 -0.001 0.000 0.286 202 I C -0.689 175.446 176.117 0.030 0.000 1.009 202 I CA -0.403 60.951 61.300 0.090 0.000 1.111 202 I CB 1.733 39.794 38.000 0.101 0.000 1.262 202 I HN 0.492 nan 8.210 nan 0.000 0.443 203 I N 6.605 127.195 120.570 0.033 0.000 2.416 203 I HA 0.077 4.247 4.170 -0.001 0.000 0.288 203 I C 1.198 177.359 176.117 0.073 0.000 1.051 203 I CA -0.103 61.180 61.300 -0.027 0.000 1.375 203 I CB 1.456 39.407 38.000 -0.083 0.000 1.407 203 I HN 0.530 nan 8.210 nan 0.000 0.516 204 V N 3.094 123.019 119.914 0.019 0.000 3.635 204 V HA 0.403 4.523 4.120 -0.001 0.000 0.266 204 V C 0.488 176.621 176.094 0.065 0.000 1.316 204 V CA 0.095 62.438 62.300 0.072 0.000 1.060 204 V CB 0.003 31.837 31.823 0.017 0.000 0.820 204 V HN 0.880 nan 8.190 nan 0.000 0.447 205 R N -0.514 119.950 120.500 -0.059 0.000 2.690 205 R HA 0.684 5.023 4.340 -0.001 0.000 0.269 205 R C -2.508 173.639 176.300 -0.254 0.000 1.037 205 R CA -0.344 55.668 56.100 -0.147 0.000 0.877 205 R CB 2.538 32.563 30.300 -0.458 0.000 1.255 205 R HN 0.034 nan 8.270 nan 0.000 0.467 206 V N 2.110 121.847 119.914 -0.294 0.000 2.623 206 V HA 0.446 4.566 4.120 -0.001 0.000 0.304 206 V C -0.952 175.086 176.094 -0.095 0.000 1.054 206 V CA -0.740 61.395 62.300 -0.276 0.000 0.882 206 V CB 1.924 33.424 31.823 -0.539 0.000 1.002 206 V HN 0.771 nan 8.190 nan 0.000 0.424 207 E N 3.859 124.040 120.200 -0.031 0.000 2.222 207 E HA 0.635 4.984 4.350 -0.001 0.000 0.267 207 E C -1.368 175.224 176.600 -0.013 0.000 0.884 207 E CA -0.718 55.680 56.400 -0.002 0.000 0.764 207 E CB 2.907 32.639 29.700 0.054 0.000 1.169 207 E HN 0.562 nan 8.360 nan 0.000 0.413 208 I N 3.093 123.662 120.570 -0.002 0.000 2.328 208 I HA 0.172 4.342 4.170 -0.001 0.000 0.287 208 I C 0.917 177.058 176.117 0.040 0.000 1.012 208 I CA 0.122 61.433 61.300 0.019 0.000 1.195 208 I CB 0.527 38.533 38.000 0.010 0.000 1.350 208 I HN 0.729 nan 8.210 nan 0.000 0.464 209 N N 4.359 123.097 118.700 0.063 0.000 2.936 209 N HA -0.232 4.508 4.740 -0.001 0.000 0.236 209 N C 0.998 176.539 175.510 0.050 0.000 0.930 209 N CA 0.828 53.921 53.050 0.071 0.000 0.966 209 N CB -0.307 38.225 38.487 0.075 0.000 1.090 209 N HN 1.071 nan 8.380 nan 0.000 0.592 210 G N -0.641 108.180 108.800 0.036 0.000 2.480 210 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.193 210 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.193 210 G C -0.345 174.567 174.900 0.020 0.000 1.004 210 G CA 0.127 45.246 45.100 0.031 0.000 0.696 210 G HN 0.401 nan 8.290 nan 0.000 0.478 211 Q N 1.750 121.558 119.800 0.014 0.000 2.241 211 Q HA 0.505 4.845 4.340 -0.001 0.000 0.254 211 Q C -0.780 175.215 176.000 -0.008 0.000 0.917 211 Q CA -0.576 55.227 55.803 0.001 0.000 0.919 211 Q CB 1.860 30.600 28.738 0.002 0.000 1.237 211 Q HN 0.554 nan 8.270 nan 0.000 0.434 212 D N 1.842 122.229 120.400 -0.021 0.000 2.294 212 D HA 0.070 4.710 4.640 -0.001 0.000 0.250 212 D C 0.285 176.586 176.300 0.002 0.000 1.058 212 D CA -0.544 53.444 54.000 -0.021 0.000 0.950 212 D CB 1.245 42.011 40.800 -0.057 0.000 1.158 212 D HN 0.279 nan 8.370 nan 0.000 0.453 213 L N 0.315 121.561 121.223 0.039 0.000 2.478 213 L HA 0.030 4.370 4.340 -0.001 0.000 0.223 213 L C 1.424 178.321 176.870 0.045 0.000 1.140 213 L CA 0.531 55.405 54.840 0.057 0.000 0.842 213 L CB -1.233 40.903 42.059 0.129 0.000 0.953 213 L HN 0.601 nan 8.230 nan 0.000 0.452 214 K N -0.378 120.045 120.400 0.038 0.000 3.088 214 K HA -0.218 4.101 4.320 -0.001 0.000 0.273 214 K C 0.068 176.647 176.600 -0.035 0.000 1.111 214 K CA 0.907 57.191 56.287 -0.005 0.000 0.803 214 K CB -1.732 30.756 32.500 -0.019 0.000 1.226 214 K HN 0.468 nan 8.250 nan 0.000 0.485 215 M N -0.615 118.954 119.600 -0.051 0.000 2.528 215 M HA 0.306 4.786 4.480 -0.001 0.000 0.318 215 M C 0.137 176.260 176.300 -0.295 0.000 1.195 215 M CA -0.812 54.386 55.300 -0.169 0.000 1.000 215 M CB 0.881 33.369 32.600 -0.186 0.000 1.615 215 M HN -0.103 nan 8.290 nan 0.000 0.469 216 D N 1.950 122.199 120.400 -0.252 0.000 2.518 216 D HA -0.025 4.615 4.640 -0.001 0.000 0.270 216 D C 1.299 177.354 176.300 -0.410 0.000 1.338 216 D CA -0.115 53.740 54.000 -0.242 0.000 0.983 216 D CB 0.619 41.316 40.800 -0.172 0.000 1.126 216 D HN 0.812 nan 8.370 nan 0.000 0.543 217 c N 3.358 121.733 118.600 -0.376 0.000 2.397 217 c HA -0.160 4.410 4.570 -0.001 0.000 0.286 217 c C 2.310 176.261 174.090 -0.231 0.000 1.308 217 c CA 0.449 56.526 56.329 -0.420 0.000 1.805 217 c CB -0.920 41.605 42.510 0.024 0.000 1.952 217 c HN 0.694 nan 8.230 nan 0.000 0.518 218 K N 0.923 121.237 120.400 -0.143 0.000 2.113 218 K HA -0.162 4.158 4.320 -0.001 0.000 0.208 218 K C 2.283 178.872 176.600 -0.019 0.000 1.047 218 K CA 1.936 58.205 56.287 -0.030 0.000 0.928 218 K CB -0.107 32.376 32.500 -0.028 0.000 0.716 218 K HN 0.591 nan 8.250 nan 0.000 0.446 219 E N -0.065 120.044 120.200 -0.152 0.000 2.031 219 E HA -0.222 4.128 4.350 -0.001 0.000 0.193 219 E C 1.964 178.598 176.600 0.058 0.000 0.994 219 E CA 1.527 57.873 56.400 -0.090 0.000 0.800 219 E CB -0.599 28.986 29.700 -0.193 0.000 0.752 219 E HN 0.550 nan 8.360 nan 0.000 0.447 220 Y N 1.153 121.487 120.300 0.056 0.000 2.332 220 Y HA -0.183 4.367 4.550 -0.001 0.000 0.283 220 Y C 1.238 177.173 175.900 0.059 0.000 1.186 220 Y CA 0.683 58.810 58.100 0.045 0.000 1.266 220 Y CB -0.047 38.422 38.460 0.016 0.000 0.973 220 Y HN 0.075 nan 8.280 nan 0.000 0.548 221 N N -1.327 117.513 118.700 0.233 0.000 2.480 221 N HA 0.001 4.741 4.740 -0.001 0.000 0.281 221 N C -1.278 174.350 175.510 0.196 0.000 1.381 221 N CA -0.126 53.037 53.050 0.189 0.000 0.903 221 N CB 0.270 38.872 38.487 0.192 0.000 1.274 221 N HN 0.147 nan 8.380 nan 0.000 0.505 222 Y N 3.175 123.475 120.300 -0.000 0.000 2.404 222 Y HA 0.142 4.692 4.550 -0.000 0.000 0.344 222 Y C 0.984 176.795 175.900 -0.148 0.000 0.970 222 Y CA -1.360 56.660 58.100 -0.134 0.000 1.180 222 Y CB 0.555 38.940 38.460 -0.125 0.000 1.138 222 Y HN 0.078 nan 8.280 nan 0.000 0.510 223 D N 3.612 123.679 120.400 -0.556 0.000 2.339 223 D HA 0.075 4.715 4.640 -0.001 0.000 0.217 223 D C -0.243 176.054 176.300 -0.005 0.000 1.050 223 D CA 0.237 53.985 54.000 -0.419 0.000 0.856 223 D CB 0.544 41.003 40.800 -0.569 0.000 0.922 223 D HN 0.376 nan 8.370 nan 0.000 0.518 224 K N -0.624 119.768 120.400 -0.014 0.000 2.536 224 K HA 0.492 4.812 4.320 -0.001 0.000 0.269 224 K C -1.454 175.164 176.600 0.029 0.000 0.965 224 K CA -0.712 55.605 56.287 0.050 0.000 0.860 224 K CB 2.588 35.029 32.500 -0.099 0.000 1.423 224 K HN -0.227 nan 8.250 nan 0.000 0.438 225 S N 1.679 117.417 115.700 0.063 0.000 2.614 225 S HA 0.603 5.073 4.470 -0.001 0.000 0.288 225 S C -1.066 173.565 174.600 0.052 0.000 1.137 225 S CA -0.785 57.442 58.200 0.045 0.000 0.992 225 S CB 0.785 64.030 63.200 0.075 0.000 1.026 225 S HN 0.552 nan 8.310 nan 0.000 0.486 226 I N -0.380 120.204 120.570 0.024 0.000 3.074 226 I HA 0.816 4.986 4.170 -0.001 0.000 0.310 226 I C -1.394 174.799 176.117 0.127 0.000 1.153 226 I CA -1.260 60.084 61.300 0.073 0.000 0.993 226 I CB 1.957 39.936 38.000 -0.035 0.000 1.237 226 I HN 0.271 nan 8.210 nan 0.000 0.443 227 V N 2.465 122.514 119.914 0.226 0.000 2.370 227 V HA 0.477 4.596 4.120 -0.001 0.000 0.283 227 V C -1.003 175.260 176.094 0.282 0.000 1.023 227 V CA 0.028 62.477 62.300 0.247 0.000 0.857 227 V CB 0.938 32.906 31.823 0.242 0.000 0.985 227 V HN 0.770 nan 8.190 nan 0.000 0.443 228 D N 2.859 123.375 120.400 0.193 0.000 2.386 228 D HA 0.220 4.860 4.640 -0.001 0.000 0.247 228 D C 0.965 177.325 176.300 0.100 0.000 1.336 228 D CA -0.035 54.052 54.000 0.145 0.000 0.976 228 D CB 1.970 42.830 40.800 0.100 0.000 1.257 228 D HN 0.474 nan 8.370 nan 0.000 0.570 229 S N 1.384 117.127 115.700 0.072 0.000 2.515 229 S HA 0.039 4.508 4.470 -0.001 0.000 0.231 229 S C 1.756 176.373 174.600 0.029 0.000 0.987 229 S CA 0.650 58.869 58.200 0.032 0.000 0.936 229 S CB 0.114 63.294 63.200 -0.035 0.000 0.766 229 S HN 0.398 nan 8.310 nan 0.000 0.528 230 G N 0.360 109.169 108.800 0.016 0.000 2.985 230 G HA2 0.263 4.223 3.960 -0.001 0.000 0.209 230 G HA3 0.263 4.223 3.960 -0.001 0.000 0.209 230 G C 0.182 175.085 174.900 0.005 0.000 1.165 230 G CA 0.021 45.114 45.100 -0.011 0.000 0.776 230 G HN 0.488 nan 8.290 nan 0.000 0.541 231 T N 0.059 114.630 114.554 0.028 0.000 2.824 231 T HA 0.382 4.732 4.350 -0.001 0.000 0.280 231 T C 1.257 175.982 174.700 0.041 0.000 0.995 231 T CA -0.347 61.767 62.100 0.024 0.000 1.009 231 T CB 1.985 70.862 68.868 0.017 0.000 0.955 231 T HN -0.057 nan 8.240 nan 0.000 0.452 232 T N 2.676 117.251 114.554 0.034 0.000 2.851 232 T HA 0.026 4.376 4.350 -0.001 0.000 0.262 232 T C 0.909 175.629 174.700 0.033 0.000 1.043 232 T CA 0.941 63.069 62.100 0.045 0.000 1.140 232 T CB -0.111 68.777 68.868 0.033 0.000 0.872 232 T HN 0.490 nan 8.240 nan 0.000 0.446 233 N N 0.742 119.446 118.700 0.008 0.000 2.476 233 N HA 0.366 5.106 4.740 -0.001 0.000 0.275 233 N C -1.018 174.485 175.510 -0.012 0.000 1.190 233 N CA -0.565 52.475 53.050 -0.018 0.000 0.977 233 N CB 1.005 39.463 38.487 -0.049 0.000 1.200 233 N HN 0.122 nan 8.380 nan 0.000 0.515 234 L N 2.417 123.621 121.223 -0.031 0.000 2.342 234 L HA 0.243 4.583 4.340 -0.001 0.000 0.285 234 L C -0.180 176.665 176.870 -0.041 0.000 1.095 234 L CA -0.171 54.653 54.840 -0.026 0.000 0.843 234 L CB -0.146 41.892 42.059 -0.034 0.000 1.201 234 L HN 0.446 nan 8.230 nan 0.000 0.445 235 R N 5.381 125.861 120.500 -0.033 0.000 2.500 235 R HA 0.712 5.051 4.340 -0.001 0.000 0.277 235 R C -1.162 175.134 176.300 -0.007 0.000 1.026 235 R CA -0.645 55.429 56.100 -0.044 0.000 1.058 235 R CB 1.486 31.750 30.300 -0.059 0.000 1.078 235 R HN 0.573 nan 8.270 nan 0.000 0.509 236 L N 2.711 123.946 121.223 0.019 0.000 2.464 236 L HA 0.409 4.749 4.340 -0.001 0.000 0.266 236 L C -2.458 174.475 176.870 0.104 0.000 0.965 236 L CA -2.575 52.323 54.840 0.096 0.000 0.833 236 L CB 2.464 44.641 42.059 0.198 0.000 1.296 236 L HN 0.316 nan 8.230 nan 0.000 0.405 237 P HA 0.041 nan 4.420 nan 0.000 0.269 237 P C 0.186 177.579 177.300 0.154 0.000 1.211 237 P CA -0.114 63.042 63.100 0.093 0.000 0.781 237 P CB 0.634 32.409 31.700 0.125 0.000 0.877 238 K N 1.501 121.977 120.400 0.127 0.000 2.015 238 K HA -0.265 4.055 4.320 -0.001 0.000 0.220 238 K C 1.759 178.483 176.600 0.207 0.000 1.055 238 K CA 2.007 58.394 56.287 0.165 0.000 0.951 238 K CB -0.401 32.174 32.500 0.126 0.000 0.725 238 K HN 0.423 nan 8.250 nan 0.000 0.449 239 K N 0.619 121.111 120.400 0.153 0.000 2.057 239 K HA -0.100 4.219 4.320 -0.001 0.000 0.207 239 K C 2.196 178.861 176.600 0.107 0.000 1.049 239 K CA 1.288 57.639 56.287 0.106 0.000 0.931 239 K CB -0.108 32.428 32.500 0.061 0.000 0.714 239 K HN -0.009 nan 8.250 nan 0.000 0.440 240 V N 1.155 121.159 119.914 0.149 0.000 2.343 240 V HA -0.244 3.875 4.120 -0.001 0.000 0.247 240 V C 1.993 178.186 176.094 0.165 0.000 1.051 240 V CA 1.661 64.069 62.300 0.180 0.000 1.036 240 V CB -0.571 31.409 31.823 0.261 0.000 0.654 240 V HN 0.232 nan 8.190 nan 0.000 0.451 241 F N 1.447 121.437 119.950 0.067 0.000 2.095 241 F HA -0.166 4.361 4.527 -0.000 0.000 0.298 241 F C 2.472 178.298 175.800 0.044 0.000 1.104 241 F CA 1.907 59.941 58.000 0.057 0.000 1.232 241 F CB -0.339 38.697 39.000 0.061 0.000 0.987 241 F HN 0.121 nan 8.300 nan 0.000 0.475 242 E N 0.758 120.908 120.200 -0.084 0.000 2.065 242 E HA -0.290 4.060 4.350 -0.001 0.000 0.201 242 E C 2.403 178.865 176.600 -0.229 0.000 1.016 242 E CA 1.652 57.942 56.400 -0.183 0.000 0.818 242 E CB -1.041 28.648 29.700 -0.018 0.000 0.749 242 E HN 0.523 nan 8.360 nan 0.000 0.453 243 A N 1.283 124.033 122.820 -0.116 0.000 1.897 243 A HA 0.044 4.363 4.320 -0.001 0.000 0.215 243 A C 2.438 179.949 177.584 -0.121 0.000 1.181 243 A CA 1.829 53.810 52.037 -0.092 0.000 0.620 243 A CB -0.618 18.369 19.000 -0.021 0.000 0.821 243 A HN 0.269 nan 8.150 nan 0.000 0.443 244 A N -0.223 122.532 122.820 -0.108 0.000 1.859 244 A HA -0.158 4.162 4.320 -0.001 0.000 0.218 244 A C 2.244 179.704 177.584 -0.206 0.000 1.209 244 A CA 2.356 54.325 52.037 -0.115 0.000 0.639 244 A CB -1.259 17.708 19.000 -0.056 0.000 0.835 244 A HN 0.488 nan 8.150 nan 0.000 0.450 245 V N 0.547 120.223 119.914 -0.398 0.000 2.343 245 V HA -0.283 3.837 4.120 -0.001 0.000 0.247 245 V C 2.553 178.348 176.094 -0.499 0.000 1.051 245 V CA 2.409 64.402 62.300 -0.511 0.000 1.036 245 V CB -0.788 30.522 31.823 -0.855 0.000 0.654 245 V HN 0.751 nan 8.190 nan 0.000 0.451 246 K N 0.167 120.330 120.400 -0.395 0.000 2.077 246 K HA -0.303 4.017 4.320 -0.001 0.000 0.213 246 K C 2.419 178.878 176.600 -0.235 0.000 1.051 246 K CA 2.315 58.426 56.287 -0.293 0.000 0.929 246 K CB -0.372 32.011 32.500 -0.195 0.000 0.715 246 K HN 0.435 nan 8.250 nan 0.000 0.451 247 S N 0.072 115.664 115.700 -0.180 0.000 2.395 247 S HA -0.018 4.452 4.470 -0.001 0.000 0.225 247 S C 1.950 176.493 174.600 -0.095 0.000 1.027 247 S CA 0.815 58.947 58.200 -0.112 0.000 0.965 247 S CB -0.221 62.937 63.200 -0.071 0.000 0.812 247 S HN 0.386 nan 8.310 nan 0.000 0.482 248 I N 1.299 121.801 120.570 -0.113 0.000 2.226 248 I HA -0.159 4.011 4.170 -0.001 0.000 0.245 248 I C 2.648 178.735 176.117 -0.050 0.000 1.100 248 I CA 1.269 62.564 61.300 -0.008 0.000 1.374 248 I CB -0.357 37.686 38.000 0.071 0.000 1.057 248 I HN 0.303 nan 8.210 nan 0.000 0.413 249 K N 1.203 121.399 120.400 -0.340 0.000 2.044 249 K HA -0.237 4.083 4.320 -0.001 0.000 0.210 249 K C 2.213 178.742 176.600 -0.118 0.000 1.049 249 K CA 1.802 57.874 56.287 -0.357 0.000 0.927 249 K CB -0.152 31.988 32.500 -0.600 0.000 0.713 249 K HN 0.338 nan 8.250 nan 0.000 0.443 250 A N 0.685 123.435 122.820 -0.115 0.000 1.930 250 A HA -0.040 4.280 4.320 -0.001 0.000 0.217 250 A C 2.238 179.805 177.584 -0.030 0.000 1.175 250 A CA 1.634 53.631 52.037 -0.066 0.000 0.627 250 A CB -0.636 18.324 19.000 -0.065 0.000 0.815 250 A HN 0.447 nan 8.150 nan 0.000 0.443 251 A N 0.025 122.841 122.820 -0.007 0.000 2.070 251 A HA -0.012 4.307 4.320 -0.001 0.000 0.220 251 A C 2.077 179.668 177.584 0.012 0.000 1.159 251 A CA 2.031 54.082 52.037 0.024 0.000 0.656 251 A CB -0.527 18.516 19.000 0.071 0.000 0.800 251 A HN 1.100 nan 8.150 nan 0.000 0.453 252 S N -2.286 113.420 115.700 0.010 0.000 2.730 252 S HA 0.199 4.668 4.470 -0.001 0.000 0.244 252 S C 1.065 175.626 174.600 -0.066 0.000 1.022 252 S CA 0.549 58.726 58.200 -0.039 0.000 1.014 252 S CB 0.028 63.257 63.200 0.048 0.000 0.963 252 S HN 0.227 nan 8.310 nan 0.000 0.540 253 S N 2.174 117.840 115.700 -0.057 0.000 2.465 253 S HA -0.094 4.375 4.470 -0.001 0.000 0.241 253 S C 1.779 176.303 174.600 -0.126 0.000 1.000 253 S CA 1.584 59.733 58.200 -0.085 0.000 0.964 253 S CB -0.767 62.398 63.200 -0.059 0.000 0.763 253 S HN 0.745 nan 8.310 nan 0.000 0.512 254 T N 1.924 116.408 114.554 -0.117 0.000 2.680 254 T HA -0.157 4.193 4.350 -0.001 0.000 0.268 254 T C 0.655 175.264 174.700 -0.152 0.000 1.033 254 T CA 1.333 63.367 62.100 -0.111 0.000 1.152 254 T CB -0.135 68.676 68.868 -0.095 0.000 0.859 254 T HN 0.575 nan 8.240 nan 0.000 0.452 255 E N 0.238 120.281 120.200 -0.262 0.000 2.256 255 E HA 0.453 4.803 4.350 -0.001 0.000 0.267 255 E C -0.655 175.479 176.600 -0.775 0.000 0.892 255 E CA -0.766 55.390 56.400 -0.406 0.000 0.775 255 E CB 2.021 31.554 29.700 -0.278 0.000 1.207 255 E HN 0.090 nan 8.360 nan 0.000 0.420 256 K N 2.503 122.534 120.400 -0.615 0.000 2.172 256 K HA 0.413 4.733 4.320 -0.001 0.000 0.276 256 K C -1.444 174.779 176.600 -0.628 0.000 1.013 256 K CA -0.173 55.821 56.287 -0.488 0.000 0.913 256 K CB 0.537 32.923 32.500 -0.190 0.000 1.055 256 K HN 0.374 nan 8.250 nan 0.000 0.461 257 F N 3.434 123.394 119.950 0.017 0.000 2.578 257 F HA 0.378 4.904 4.527 -0.001 0.000 0.311 257 F C -1.890 173.882 175.800 -0.047 0.000 1.094 257 F CA -2.517 55.371 58.000 -0.187 0.000 0.923 257 F CB 1.655 40.307 39.000 -0.580 0.000 1.230 257 F HN 0.465 nan 8.300 nan 0.000 0.450 258 P HA 0.094 nan 4.420 nan 0.000 0.270 258 P C -0.115 177.321 177.300 0.227 0.000 1.223 258 P CA -0.034 63.146 63.100 0.133 0.000 0.785 258 P CB 0.826 32.571 31.700 0.075 0.000 0.923 259 D N 0.770 121.337 120.400 0.279 0.000 2.144 259 D HA -0.091 4.548 4.640 -0.001 0.000 0.199 259 D C 2.172 178.658 176.300 0.309 0.000 0.984 259 D CA 1.807 56.035 54.000 0.379 0.000 0.834 259 D CB -0.852 40.100 40.800 0.253 0.000 0.955 259 D HN 0.557 nan 8.370 nan 0.000 0.465 260 G N 0.296 109.215 108.800 0.198 0.000 2.440 260 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.218 260 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.218 260 G C 1.483 176.465 174.900 0.137 0.000 1.154 260 G CA 0.619 45.811 45.100 0.154 0.000 0.767 260 G HN 0.281 nan 8.290 nan 0.000 0.552 261 F N 0.803 120.713 119.950 -0.066 0.000 2.043 261 F HA -0.197 4.330 4.527 -0.001 0.000 0.297 261 F C 2.422 178.151 175.800 -0.120 0.000 1.118 261 F CA 1.934 59.815 58.000 -0.199 0.000 1.202 261 F CB -0.603 38.111 39.000 -0.475 0.000 0.965 261 F HN 0.263 nan 8.300 nan 0.000 0.482 262 W N -0.108 121.081 121.300 -0.186 0.000 2.350 262 W HA -0.180 4.480 4.660 -0.000 0.000 0.289 262 W C 1.773 178.363 176.519 0.119 0.000 1.215 262 W CA -0.017 57.172 57.345 -0.259 0.000 1.236 262 W CB -0.530 28.914 29.460 -0.026 0.000 1.130 262 W HN 0.019 nan 8.180 nan 0.000 0.541 263 L N 0.376 121.795 121.223 0.327 0.000 2.599 263 L HA 0.256 4.595 4.340 -0.001 0.000 0.230 263 L C 1.791 178.731 176.870 0.116 0.000 1.141 263 L CA 1.187 56.174 54.840 0.245 0.000 0.877 263 L CB -1.583 40.597 42.059 0.202 0.000 1.009 263 L HN 0.283 nan 8.230 nan 0.000 0.447 264 G N 0.293 109.136 108.800 0.072 0.000 2.249 264 G HA2 -0.327 3.633 3.960 -0.001 0.000 0.273 264 G HA3 -0.327 3.633 3.960 -0.001 0.000 0.273 264 G C 0.968 175.894 174.900 0.043 0.000 1.036 264 G CA 0.666 45.788 45.100 0.037 0.000 0.824 264 G HN 0.481 nan 8.290 nan 0.000 0.504 265 E N -1.065 119.170 120.200 0.059 0.000 2.447 265 E HA 0.141 4.491 4.350 -0.001 0.000 0.195 265 E C 0.974 177.610 176.600 0.059 0.000 1.028 265 E CA 0.563 56.999 56.400 0.060 0.000 0.876 265 E CB 0.415 30.159 29.700 0.074 0.000 0.885 265 E HN 0.684 nan 8.360 nan 0.000 0.500 266 Q N 0.607 120.450 119.800 0.071 0.000 2.435 266 Q HA 0.332 4.672 4.340 -0.001 0.000 0.282 266 Q C -1.739 174.325 176.000 0.108 0.000 1.020 266 Q CA -0.883 54.963 55.803 0.071 0.000 0.820 266 Q CB 1.391 30.169 28.738 0.067 0.000 1.436 266 Q HN -0.000 nan 8.270 nan 0.000 0.395 267 L N 0.237 121.502 121.223 0.070 0.000 2.387 267 L HA 0.807 5.146 4.340 -0.001 0.000 0.266 267 L C -0.394 176.463 176.870 -0.022 0.000 1.059 267 L CA -0.856 54.036 54.840 0.088 0.000 0.801 267 L CB 0.676 42.762 42.059 0.045 0.000 1.223 267 L HN 0.371 nan 8.230 nan 0.000 0.456 268 V N 0.242 120.091 119.914 -0.108 0.000 2.547 268 V HA 0.654 4.774 4.120 -0.001 0.000 0.299 268 V C -0.876 174.879 176.094 -0.565 0.000 1.040 268 V CA -0.262 61.699 62.300 -0.564 0.000 0.913 268 V CB 1.526 32.643 31.823 -1.177 0.000 0.992 268 V HN 1.002 nan 8.190 nan 0.000 0.449 269 c N 6.523 124.694 118.600 -0.715 0.000 2.482 269 c HA 0.692 5.262 4.570 -0.001 0.000 0.317 269 c C -0.567 173.154 174.090 -0.614 0.000 1.197 269 c CA -1.132 54.923 56.329 -0.457 0.000 1.432 269 c CB 0.873 43.247 42.510 -0.227 0.000 2.062 269 c HN 0.924 nan 8.230 nan 0.000 0.471 270 W N 0.758 122.076 121.300 0.031 0.000 2.894 270 W HA 0.463 5.122 4.660 -0.001 0.000 0.345 270 W C -0.261 176.261 176.519 0.005 0.000 1.152 270 W CA -0.595 56.762 57.345 0.021 0.000 1.089 270 W CB 0.768 30.245 29.460 0.028 0.000 1.454 270 W HN 0.613 nan 8.180 nan 0.000 0.589 271 Q N 0.690 120.636 119.800 0.243 0.000 2.368 271 Q HA 0.433 4.773 4.340 -0.001 0.000 0.237 271 Q C 0.126 176.184 176.000 0.095 0.000 0.987 271 Q CA -0.457 55.416 55.803 0.118 0.000 0.896 271 Q CB 0.731 29.515 28.738 0.077 0.000 1.241 271 Q HN 0.399 nan 8.270 nan 0.000 0.485 272 A N 1.183 124.032 122.820 0.048 0.000 2.550 272 A HA 0.302 4.622 4.320 -0.001 0.000 0.263 272 A C 1.191 178.779 177.584 0.005 0.000 1.065 272 A CA 0.782 52.834 52.037 0.025 0.000 0.786 272 A CB -1.337 17.669 19.000 0.010 0.000 0.985 272 A HN 1.013 nan 8.150 nan 0.000 0.518 273 G N 2.334 111.128 108.800 -0.011 0.000 2.160 273 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.251 273 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.251 273 G C 0.594 175.423 174.900 -0.119 0.000 1.008 273 G CA 1.227 46.285 45.100 -0.069 0.000 0.724 273 G HN 2.220 nan 8.290 nan 0.000 0.514 274 T N -3.258 111.240 114.554 -0.093 0.000 3.308 274 T HA 0.570 4.919 4.350 -0.001 0.000 0.270 274 T C 0.394 174.962 174.700 -0.220 0.000 0.992 274 T CA 0.673 62.714 62.100 -0.099 0.000 0.931 274 T CB 1.079 69.955 68.868 0.014 0.000 1.142 274 T HN 0.783 nan 8.240 nan 0.000 0.525 275 T N 2.897 117.186 114.554 -0.441 0.000 3.583 275 T HA 0.417 4.767 4.350 -0.001 0.000 0.266 275 T C -2.909 171.245 174.700 -0.911 0.000 1.296 275 T CA -1.164 60.467 62.100 -0.783 0.000 1.668 275 T CB -0.153 68.062 68.868 -1.089 0.000 0.832 275 T HN 0.113 nan 8.240 nan 0.000 0.649 276 P HA 0.026 nan 4.420 nan 0.000 0.261 276 P C -0.031 176.972 177.300 -0.496 0.000 1.165 276 P CA 0.136 62.845 63.100 -0.651 0.000 0.759 276 P CB 0.296 31.779 31.700 -0.362 0.000 0.772 277 W N 1.522 122.695 121.300 -0.212 0.000 3.047 277 W HA 0.115 4.775 4.660 -0.001 0.000 0.250 277 W C 1.460 178.005 176.519 0.042 0.000 1.314 277 W CA -0.068 57.213 57.345 -0.107 0.000 1.540 277 W CB -1.095 28.261 29.460 -0.173 0.000 1.127 277 W HN 0.354 nan 8.180 nan 0.000 0.679 278 N N 1.009 119.782 118.700 0.122 0.000 2.494 278 N HA -0.071 4.669 4.740 -0.001 0.000 0.182 278 N C 1.316 176.864 175.510 0.063 0.000 1.076 278 N CA 0.713 53.825 53.050 0.103 0.000 0.908 278 N CB 0.013 38.524 38.487 0.040 0.000 0.967 278 N HN 0.132 nan 8.380 nan 0.000 0.449 279 I N 0.531 121.083 120.570 -0.031 0.000 3.083 279 I HA -0.051 4.119 4.170 -0.001 0.000 0.273 279 I C 0.199 176.117 176.117 -0.333 0.000 1.297 279 I CA 0.781 61.957 61.300 -0.207 0.000 1.452 279 I CB -1.118 36.680 38.000 -0.337 0.000 1.078 279 I HN -0.109 nan 8.210 nan 0.000 0.484 280 F N 2.740 122.803 119.950 0.187 0.000 2.469 280 F HA 0.455 4.982 4.527 -0.001 0.000 0.332 280 F C -1.969 173.982 175.800 0.252 0.000 1.103 280 F CA -2.508 55.662 58.000 0.284 0.000 0.979 280 F CB 1.117 40.305 39.000 0.313 0.000 1.137 280 F HN -0.191 nan 8.300 nan 0.000 0.463 281 P HA 0.218 nan 4.420 nan 0.000 0.279 281 P C -0.645 176.862 177.300 0.344 0.000 1.252 281 P CA -0.359 62.924 63.100 0.305 0.000 0.811 281 P CB 1.510 33.344 31.700 0.224 0.000 1.035 282 V N 0.555 120.603 119.914 0.225 0.000 2.963 282 V HA 0.318 4.437 4.120 -0.001 0.000 0.306 282 V C 0.360 176.554 176.094 0.166 0.000 1.077 282 V CA -0.361 62.055 62.300 0.194 0.000 1.124 282 V CB 0.198 32.090 31.823 0.116 0.000 0.987 282 V HN 0.567 nan 8.190 nan 0.000 0.487 283 I N 2.400 123.059 120.570 0.149 0.000 2.498 283 I HA 0.674 4.844 4.170 -0.001 0.000 0.290 283 I C -0.314 175.801 176.117 -0.003 0.000 1.032 283 I CA -0.045 61.290 61.300 0.058 0.000 1.073 283 I CB 1.956 39.969 38.000 0.022 0.000 1.251 283 I HN 0.761 nan 8.210 nan 0.000 0.426 284 S N 7.747 123.406 115.700 -0.068 0.000 2.519 284 S HA 0.610 5.079 4.470 -0.001 0.000 0.309 284 S C -0.657 173.816 174.600 -0.213 0.000 1.100 284 S CA -0.610 57.488 58.200 -0.170 0.000 1.059 284 S CB 1.422 64.488 63.200 -0.224 0.000 1.008 284 S HN 0.478 nan 8.310 nan 0.000 0.478 285 L N 3.626 124.668 121.223 -0.301 0.000 2.282 285 L HA 0.505 4.845 4.340 -0.001 0.000 0.288 285 L C -1.201 175.394 176.870 -0.459 0.000 1.033 285 L CA -0.786 53.859 54.840 -0.326 0.000 0.807 285 L CB 0.681 42.538 42.059 -0.337 0.000 1.209 285 L HN 0.604 nan 8.230 nan 0.000 0.423 286 Y N 3.758 123.793 120.300 -0.442 0.000 2.326 286 Y HA 0.469 5.019 4.550 -0.000 0.000 0.337 286 Y C 0.129 175.734 175.900 -0.492 0.000 1.023 286 Y CA -0.288 57.523 58.100 -0.483 0.000 1.143 286 Y CB 1.099 39.326 38.460 -0.389 0.000 1.183 286 Y HN 0.357 nan 8.280 nan 0.000 0.485 287 L N 4.003 124.857 121.223 -0.616 0.000 2.334 287 L HA 0.483 4.823 4.340 -0.001 0.000 0.272 287 L C 0.172 176.829 176.870 -0.356 0.000 1.020 287 L CA -1.106 53.400 54.840 -0.557 0.000 0.812 287 L CB 1.415 42.951 42.059 -0.870 0.000 1.264 287 L HN 0.605 nan 8.230 nan 0.000 0.439 288 M N 1.382 120.920 119.600 -0.104 0.000 2.260 288 M HA 0.161 4.641 4.480 -0.001 0.000 0.348 288 M C 0.495 176.908 176.300 0.187 0.000 1.342 288 M CA 0.385 55.715 55.300 0.050 0.000 1.040 288 M CB 0.539 33.190 32.600 0.085 0.000 1.810 288 M HN 0.734 nan 8.290 nan 0.000 0.453 289 G N 3.418 112.378 108.800 0.267 0.000 2.532 289 G HA2 0.235 4.194 3.960 -0.001 0.000 0.291 289 G HA3 0.235 4.194 3.960 -0.001 0.000 0.291 289 G C -0.055 175.021 174.900 0.293 0.000 1.349 289 G CA -0.465 44.890 45.100 0.424 0.000 1.038 289 G HN 0.887 nan 8.290 nan 0.000 0.518 290 E N -1.660 118.700 120.200 0.267 0.000 2.435 290 E HA 0.098 4.448 4.350 -0.001 0.000 0.195 290 E C 0.021 176.693 176.600 0.120 0.000 1.029 290 E CA 0.158 56.656 56.400 0.162 0.000 0.865 290 E CB 0.504 30.268 29.700 0.108 0.000 0.833 290 E HN 0.041 nan 8.360 nan 0.000 0.510 291 V N 1.294 121.292 119.914 0.140 0.000 2.735 291 V HA 0.113 4.233 4.120 -0.001 0.000 0.310 291 V C 0.174 176.331 176.094 0.105 0.000 1.061 291 V CA -0.913 61.450 62.300 0.105 0.000 0.913 291 V CB 2.036 33.921 31.823 0.103 0.000 1.005 291 V HN 0.000 nan 8.190 nan 0.000 0.428 292 T N 4.773 119.374 114.554 0.078 0.000 2.867 292 T HA -0.019 4.330 4.350 -0.001 0.000 0.290 292 T C 0.986 175.732 174.700 0.076 0.000 1.025 292 T CA 0.905 63.046 62.100 0.069 0.000 1.146 292 T CB -0.318 68.580 68.868 0.050 0.000 1.024 292 T HN 0.873 nan 8.240 nan 0.000 0.519 293 N N 0.578 119.322 118.700 0.074 0.000 2.732 293 N HA -0.157 4.582 4.740 -0.001 0.000 0.250 293 N C -0.086 175.487 175.510 0.105 0.000 1.097 293 N CA 1.067 54.162 53.050 0.075 0.000 0.812 293 N CB -0.540 37.982 38.487 0.059 0.000 1.148 293 N HN 0.758 nan 8.380 nan 0.000 0.572 294 Q N 0.945 120.826 119.800 0.135 0.000 2.331 294 Q HA 0.531 4.871 4.340 -0.001 0.000 0.267 294 Q C -0.448 175.692 176.000 0.232 0.000 1.006 294 Q CA -0.241 55.674 55.803 0.186 0.000 0.818 294 Q CB 1.539 30.398 28.738 0.203 0.000 1.276 294 Q HN 0.304 nan 8.270 nan 0.000 0.450 295 S N 2.903 118.763 115.700 0.267 0.000 2.751 295 S HA 0.879 5.348 4.470 -0.001 0.000 0.310 295 S C -0.517 174.307 174.600 0.373 0.000 1.128 295 S CA -0.653 57.711 58.200 0.274 0.000 0.931 295 S CB 1.195 64.504 63.200 0.182 0.000 1.177 295 S HN 0.547 nan 8.310 nan 0.000 0.530 296 F N -1.281 118.717 119.950 0.079 0.000 2.629 296 F HA 0.886 5.413 4.527 -0.001 0.000 0.316 296 F C -0.730 174.896 175.800 -0.291 0.000 1.081 296 F CA -1.326 56.594 58.000 -0.133 0.000 0.954 296 F CB 1.335 40.097 39.000 -0.396 0.000 1.337 296 F HN 0.917 nan 8.300 nan 0.000 0.474 297 R N 2.247 122.488 120.500 -0.430 0.000 2.670 297 R HA 0.823 5.163 4.340 -0.001 0.000 0.289 297 R C -1.378 174.628 176.300 -0.491 0.000 0.965 297 R CA -0.940 54.683 56.100 -0.794 0.000 0.899 297 R CB 2.258 31.678 30.300 -1.467 0.000 1.173 297 R HN 0.969 nan 8.270 nan 0.000 0.456 298 I N -0.482 119.744 120.570 -0.573 0.000 2.377 298 I HA 0.520 4.690 4.170 -0.001 0.000 0.293 298 I C -1.033 174.946 176.117 -0.229 0.000 0.987 298 I CA -0.633 60.375 61.300 -0.487 0.000 1.185 298 I CB 2.358 39.766 38.000 -0.988 0.000 1.341 298 I HN 0.547 nan 8.210 nan 0.000 0.455 299 T N 7.838 122.412 114.554 0.032 0.000 2.809 299 T HA 0.586 4.936 4.350 -0.001 0.000 0.284 299 T C -0.088 174.715 174.700 0.171 0.000 0.992 299 T CA -0.434 61.699 62.100 0.056 0.000 0.957 299 T CB 1.211 70.076 68.868 -0.004 0.000 0.942 299 T HN 0.656 nan 8.240 nan 0.000 0.439 300 I N 0.993 121.642 120.570 0.131 0.000 2.750 300 I HA 0.714 4.884 4.170 -0.001 0.000 0.308 300 I C -0.854 175.311 176.117 0.080 0.000 1.016 300 I CA -1.392 59.952 61.300 0.073 0.000 1.098 300 I CB 1.274 39.339 38.000 0.108 0.000 1.279 300 I HN 0.419 nan 8.210 nan 0.000 0.454 301 L N 2.912 124.126 121.223 -0.015 0.000 2.400 301 L HA 0.481 4.821 4.340 -0.001 0.000 0.264 301 L C -1.727 174.982 176.870 -0.270 0.000 1.061 301 L CA -1.636 53.154 54.840 -0.083 0.000 0.799 301 L CB 0.805 42.754 42.059 -0.183 0.000 1.240 301 L HN 0.420 nan 8.230 nan 0.000 0.461 302 P HA -0.119 nan 4.420 nan 0.000 0.229 302 P C 0.962 177.781 177.300 -0.801 0.000 1.160 302 P CA 0.570 62.956 63.100 -1.190 0.000 0.777 302 P CB 0.055 31.343 31.700 -0.687 0.000 0.814 303 Q N -0.289 119.149 119.800 -0.604 0.000 2.368 303 Q HA -0.191 4.149 4.340 -0.001 0.000 0.210 303 Q C 1.423 177.239 176.000 -0.307 0.000 0.982 303 Q CA 1.460 56.940 55.803 -0.539 0.000 0.884 303 Q CB -0.834 27.405 28.738 -0.831 0.000 0.933 303 Q HN 0.281 nan 8.270 nan 0.000 0.460 304 Q N 0.355 119.985 119.800 -0.284 0.000 2.165 304 Q HA -0.028 4.312 4.340 -0.001 0.000 0.197 304 Q C 1.599 177.565 176.000 -0.056 0.000 0.952 304 Q CA 1.477 57.207 55.803 -0.121 0.000 0.848 304 Q CB -0.220 28.488 28.738 -0.050 0.000 0.931 304 Q HN 0.771 nan 8.270 nan 0.000 0.470 305 Y N -2.282 117.968 120.300 -0.083 0.000 2.500 305 Y HA 0.343 4.893 4.550 -0.000 0.000 0.270 305 Y C -0.134 175.704 175.900 -0.102 0.000 1.134 305 Y CA -0.444 57.575 58.100 -0.135 0.000 1.293 305 Y CB 0.238 38.581 38.460 -0.196 0.000 1.063 305 Y HN -0.149 nan 8.280 nan 0.000 0.534 306 L N 4.635 125.714 121.223 -0.240 0.000 2.315 306 L HA 0.330 4.670 4.340 -0.001 0.000 0.278 306 L C -0.016 176.929 176.870 0.125 0.000 1.088 306 L CA -1.109 53.679 54.840 -0.087 0.000 0.899 306 L CB 0.151 41.971 42.059 -0.399 0.000 1.277 306 L HN 0.335 nan 8.230 nan 0.000 0.431 307 R N 2.504 123.133 120.500 0.216 0.000 2.229 307 R HA 0.603 4.943 4.340 -0.001 0.000 0.328 307 R C -2.614 173.858 176.300 0.286 0.000 1.009 307 R CA -1.780 54.455 56.100 0.225 0.000 0.864 307 R CB 0.509 30.874 30.300 0.109 0.000 1.085 307 R HN 0.172 nan 8.270 nan 0.000 0.453 308 P HA -0.098 nan 4.420 nan 0.000 0.261 308 P C -0.398 176.877 177.300 -0.040 0.000 1.183 308 P CA -0.086 62.947 63.100 -0.111 0.000 0.761 308 P CB 0.578 32.179 31.700 -0.164 0.000 0.785 309 V N 4.364 124.243 119.914 -0.057 0.000 2.455 309 V HA -0.011 4.109 4.120 -0.001 0.000 0.273 309 V C 1.918 177.981 176.094 -0.052 0.000 1.045 309 V CA 0.221 62.505 62.300 -0.027 0.000 0.976 309 V CB 0.417 32.235 31.823 -0.008 0.000 0.993 309 V HN 0.670 nan 8.190 nan 0.000 0.475 310 E N 3.779 123.957 120.200 -0.036 0.000 2.026 310 E HA -0.201 4.149 4.350 -0.001 0.000 0.206 310 E C 0.023 176.596 176.600 -0.044 0.000 1.028 310 E CA 1.714 58.091 56.400 -0.039 0.000 0.845 310 E CB 0.241 29.924 29.700 -0.029 0.000 0.772 310 E HN 0.773 nan 8.360 nan 0.000 0.462 311 D N 0.004 120.382 120.400 -0.037 0.000 2.686 311 D HA 0.209 4.849 4.640 -0.001 0.000 0.249 311 D C -1.254 175.027 176.300 -0.032 0.000 1.260 311 D CA -0.330 53.648 54.000 -0.036 0.000 0.910 311 D CB 2.041 42.822 40.800 -0.032 0.000 1.323 311 D HN 0.147 nan 8.370 nan 0.000 0.561 312 V N 0.007 119.901 119.914 -0.034 0.000 2.357 312 V HA 0.691 4.810 4.120 -0.001 0.000 0.284 312 V C 1.113 177.191 176.094 -0.026 0.000 1.018 312 V CA -0.606 61.677 62.300 -0.028 0.000 0.841 312 V CB 1.227 33.032 31.823 -0.030 0.000 0.991 312 V HN 0.540 nan 8.190 nan 0.000 0.437 313 A N 3.666 126.473 122.820 -0.022 0.000 2.067 313 A HA 0.007 4.326 4.320 -0.001 0.000 0.219 313 A C 1.768 179.341 177.584 -0.019 0.000 1.158 313 A CA 1.685 53.710 52.037 -0.020 0.000 0.661 313 A CB -0.516 18.473 19.000 -0.018 0.000 0.801 313 A HN 1.318 nan 8.150 nan 0.000 0.452 314 T N -3.084 111.459 114.554 -0.019 0.000 3.273 314 T HA 0.475 4.825 4.350 -0.001 0.000 0.254 314 T C 0.179 174.865 174.700 -0.022 0.000 1.002 314 T CA 0.392 62.481 62.100 -0.018 0.000 0.913 314 T CB -0.242 68.616 68.868 -0.015 0.000 1.056 314 T HN 0.259 nan 8.240 nan 0.000 0.576 315 S N -0.235 115.450 115.700 -0.025 0.000 2.636 315 S HA 0.534 5.003 4.470 -0.001 0.000 0.268 315 S C -1.160 173.423 174.600 -0.028 0.000 1.159 315 S CA -0.562 57.621 58.200 -0.029 0.000 0.815 315 S CB 1.913 65.091 63.200 -0.037 0.000 1.130 315 S HN 0.159 nan 8.310 nan 0.000 0.471 316 Q N 0.470 120.253 119.800 -0.028 0.000 2.073 316 Q HA 0.386 4.726 4.340 -0.001 0.000 0.215 316 Q C -1.149 174.836 176.000 -0.026 0.000 0.776 316 Q CA 0.069 55.857 55.803 -0.025 0.000 1.008 316 Q CB 0.593 29.320 28.738 -0.018 0.000 1.196 316 Q HN 0.641 nan 8.270 nan 0.000 0.458 317 D N -0.439 119.943 120.400 -0.029 0.000 2.549 317 D HA 0.190 4.830 4.640 -0.001 0.000 0.270 317 D C -0.817 175.464 176.300 -0.031 0.000 1.181 317 D CA -0.427 53.563 54.000 -0.017 0.000 1.070 317 D CB 0.711 41.505 40.800 -0.009 0.000 1.154 317 D HN -0.106 nan 8.370 nan 0.000 0.602 318 D N 0.382 120.790 120.400 0.013 0.000 2.455 318 D HA 0.143 4.782 4.640 -0.001 0.000 0.234 318 D C -0.681 175.622 176.300 0.005 0.000 1.224 318 D CA 0.018 54.005 54.000 -0.022 0.000 0.999 318 D CB -0.452 40.450 40.800 0.170 0.000 1.072 318 D HN 0.144 nan 8.370 nan 0.000 0.514 319 c N 3.875 122.396 118.600 -0.132 0.000 2.225 319 c HA 0.317 4.887 4.570 -0.001 0.000 0.323 319 c C 0.057 174.103 174.090 -0.074 0.000 1.164 319 c CA -0.986 55.303 56.329 -0.067 0.000 1.565 319 c CB -1.486 40.981 42.510 -0.072 0.000 2.124 319 c HN 0.397 nan 8.230 nan 0.000 0.461 320 Y N 1.256 121.627 120.300 0.119 0.000 2.376 320 Y HA 0.437 4.986 4.550 -0.000 0.000 0.325 320 Y C 0.683 176.674 175.900 0.152 0.000 1.199 320 Y CA -0.390 57.803 58.100 0.155 0.000 1.206 320 Y CB 0.819 39.425 38.460 0.244 0.000 1.229 320 Y HN 0.509 nan 8.280 nan 0.000 0.480 321 K N 1.276 121.854 120.400 0.295 0.000 2.090 321 K HA 0.351 4.670 4.320 -0.001 0.000 0.250 321 K C -1.443 175.329 176.600 0.287 0.000 1.004 321 K CA -0.627 55.800 56.287 0.233 0.000 0.919 321 K CB 0.616 33.192 32.500 0.126 0.000 1.045 321 K HN 0.655 nan 8.250 nan 0.000 0.471 322 F N 1.764 121.705 119.950 -0.015 0.000 2.371 322 F HA 0.369 4.896 4.527 -0.001 0.000 0.363 322 F C 0.146 175.954 175.800 0.013 0.000 1.122 322 F CA -0.477 57.480 58.000 -0.073 0.000 1.129 322 F CB 1.042 39.702 39.000 -0.567 0.000 1.173 322 F HN 0.584 nan 8.300 nan 0.000 0.489 323 A N 7.947 130.565 122.820 -0.337 0.000 2.412 323 A HA 0.361 4.681 4.320 -0.001 0.000 0.253 323 A C 0.047 177.421 177.584 -0.351 0.000 1.334 323 A CA -0.077 51.822 52.037 -0.230 0.000 0.929 323 A CB -1.038 17.919 19.000 -0.073 0.000 0.983 323 A HN 0.641 nan 8.150 nan 0.000 0.508 324 I N 0.263 120.443 120.570 -0.650 0.000 2.569 324 I HA 0.539 4.709 4.170 -0.001 0.000 0.296 324 I C 0.026 176.105 176.117 -0.063 0.000 1.028 324 I CA -0.509 60.588 61.300 -0.337 0.000 1.082 324 I CB 2.349 40.125 38.000 -0.373 0.000 1.264 324 I HN 0.257 nan 8.210 nan 0.000 0.429 325 S N 4.165 119.784 115.700 -0.135 0.000 2.615 325 S HA 0.476 4.946 4.470 -0.001 0.000 0.269 325 S C -1.265 173.017 174.600 -0.530 0.000 1.161 325 S CA -1.001 56.941 58.200 -0.429 0.000 0.817 325 S CB 1.931 64.988 63.200 -0.237 0.000 1.131 325 S HN 0.622 nan 8.310 nan 0.000 0.467 326 Q N 0.611 119.999 119.800 -0.687 0.000 2.318 326 Q HA 0.720 5.059 4.340 -0.001 0.000 0.222 326 Q C -0.440 175.442 176.000 -0.197 0.000 1.003 326 Q CA -0.701 54.839 55.803 -0.438 0.000 0.936 326 Q CB 1.281 29.790 28.738 -0.382 0.000 1.204 326 Q HN 0.793 nan 8.270 nan 0.000 0.524 327 S N -1.077 114.558 115.700 -0.108 0.000 2.542 327 S HA 0.239 4.709 4.470 -0.001 0.000 0.276 327 S C -0.538 174.009 174.600 -0.089 0.000 1.148 327 S CA -0.476 57.668 58.200 -0.092 0.000 0.886 327 S CB 1.225 64.371 63.200 -0.090 0.000 1.109 327 S HN 0.587 nan 8.310 nan 0.000 0.458 328 S N 1.752 117.391 115.700 -0.101 0.000 2.511 328 S HA 0.073 4.542 4.470 -0.001 0.000 0.214 328 S C 1.561 176.045 174.600 -0.194 0.000 0.997 328 S CA 0.675 58.796 58.200 -0.131 0.000 0.908 328 S CB -0.073 63.075 63.200 -0.086 0.000 0.803 328 S HN 1.006 nan 8.310 nan 0.000 0.504 329 T N -1.519 112.936 114.554 -0.166 0.000 3.037 329 T HA 0.568 4.918 4.350 -0.001 0.000 0.251 329 T C 1.026 175.595 174.700 -0.217 0.000 1.079 329 T CA 0.555 62.541 62.100 -0.191 0.000 1.067 329 T CB 0.246 69.013 68.868 -0.168 0.000 0.948 329 T HN 0.816 nan 8.240 nan 0.000 0.496 330 G N 0.546 109.242 108.800 -0.172 0.000 2.293 330 G HA2 0.188 4.148 3.960 -0.001 0.000 0.282 330 G HA3 0.188 4.148 3.960 -0.001 0.000 0.282 330 G C -0.795 174.064 174.900 -0.069 0.000 1.299 330 G CA -0.512 44.513 45.100 -0.125 0.000 1.018 330 G HN 0.319 nan 8.290 nan 0.000 0.478 331 T N 0.108 114.648 114.554 -0.024 0.000 2.919 331 T HA 0.490 4.839 4.350 -0.001 0.000 0.302 331 T C 0.031 174.712 174.700 -0.031 0.000 1.031 331 T CA 0.175 62.270 62.100 -0.008 0.000 1.127 331 T CB 1.339 70.218 68.868 0.019 0.000 0.952 331 T HN 1.069 nan 8.240 nan 0.000 0.540 332 V N 4.654 124.554 119.914 -0.023 0.000 2.482 332 V HA 0.318 4.438 4.120 -0.001 0.000 0.295 332 V C -0.215 175.889 176.094 0.016 0.000 1.026 332 V CA -0.717 61.574 62.300 -0.015 0.000 0.856 332 V CB 1.581 33.385 31.823 -0.033 0.000 1.001 332 V HN 0.885 nan 8.190 nan 0.000 0.424 333 M N 4.615 124.244 119.600 0.049 0.000 2.261 333 M HA 0.485 4.964 4.480 -0.001 0.000 0.349 333 M C 0.825 177.185 176.300 0.100 0.000 1.305 333 M CA 0.175 55.521 55.300 0.076 0.000 1.240 333 M CB 0.782 33.444 32.600 0.103 0.000 1.394 333 M HN 0.782 nan 8.290 nan 0.000 0.438 334 G N 0.960 109.807 108.800 0.079 0.000 2.736 334 G HA2 0.599 4.558 3.960 -0.001 0.000 0.229 334 G HA3 0.599 4.558 3.960 -0.001 0.000 0.229 334 G C 0.754 175.710 174.900 0.093 0.000 1.380 334 G CA -0.143 45.005 45.100 0.079 0.000 1.040 334 G HN 0.678 nan 8.290 nan 0.000 0.568 335 A N -1.298 121.576 122.820 0.091 0.000 2.070 335 A HA 0.049 4.369 4.320 -0.001 0.000 0.220 335 A C 2.461 180.099 177.584 0.090 0.000 1.159 335 A CA 1.804 53.904 52.037 0.105 0.000 0.656 335 A CB -0.592 18.509 19.000 0.168 0.000 0.800 335 A HN 0.453 nan 8.150 nan 0.000 0.453 336 V N 0.400 120.360 119.914 0.075 0.000 2.287 336 V HA -0.279 3.841 4.120 -0.001 0.000 0.248 336 V C 2.441 178.586 176.094 0.085 0.000 1.053 336 V CA 1.980 64.319 62.300 0.065 0.000 1.027 336 V CB -0.564 31.292 31.823 0.055 0.000 0.646 336 V HN 0.537 nan 8.190 nan 0.000 0.447 337 I N -0.674 119.971 120.570 0.124 0.000 2.162 337 I HA -0.209 3.961 4.170 -0.001 0.000 0.238 337 I C 2.470 178.763 176.117 0.294 0.000 1.076 337 I CA 1.917 63.350 61.300 0.222 0.000 1.353 337 I CB -0.957 37.163 38.000 0.200 0.000 1.063 337 I HN 0.298 nan 8.210 nan 0.000 0.408 338 M N 0.046 119.782 119.600 0.226 0.000 2.213 338 M HA -0.200 4.279 4.480 -0.001 0.000 0.263 338 M C 1.851 178.218 176.300 0.111 0.000 1.062 338 M CA 1.561 56.990 55.300 0.215 0.000 1.105 338 M CB -0.509 32.157 32.600 0.110 0.000 1.385 338 M HN 0.222 nan 8.290 nan 0.000 0.417 339 E N -0.048 120.176 120.200 0.040 0.000 2.418 339 E HA -0.064 4.285 4.350 -0.001 0.000 0.197 339 E C 1.972 178.509 176.600 -0.104 0.000 1.026 339 E CA 0.593 56.989 56.400 -0.006 0.000 0.862 339 E CB -0.134 29.587 29.700 0.035 0.000 0.799 339 E HN 0.604 nan 8.360 nan 0.000 0.518 340 G N 0.195 108.797 108.800 -0.331 0.000 2.572 340 G HA2 -0.022 3.938 3.960 -0.001 0.000 0.216 340 G HA3 -0.022 3.938 3.960 -0.001 0.000 0.216 340 G C 0.140 174.380 174.900 -1.099 0.000 1.133 340 G CA 0.187 44.769 45.100 -0.864 0.000 0.791 340 G HN 0.001 nan 8.290 nan 0.000 0.538 341 F N -2.362 117.621 119.950 0.055 0.000 2.603 341 F HA 0.486 5.012 4.527 -0.000 0.000 0.317 341 F C -0.807 175.057 175.800 0.107 0.000 1.066 341 F CA -2.173 55.878 58.000 0.084 0.000 0.941 341 F CB 1.196 40.296 39.000 0.167 0.000 1.291 341 F HN -0.098 nan 8.300 nan 0.000 0.472 342 Y N 2.089 122.472 120.300 0.138 0.000 2.336 342 Y HA 0.608 5.158 4.550 -0.001 0.000 0.335 342 Y C -0.796 174.992 175.900 -0.186 0.000 1.046 342 Y CA -1.182 56.906 58.100 -0.020 0.000 1.198 342 Y CB 0.716 39.160 38.460 -0.025 0.000 1.182 342 Y HN 0.304 nan 8.280 nan 0.000 0.502 343 V N 7.156 126.728 119.914 -0.570 0.000 2.444 343 V HA 0.386 4.506 4.120 -0.001 0.000 0.294 343 V C -0.820 174.675 176.094 -0.999 0.000 1.022 343 V CA -1.041 60.740 62.300 -0.865 0.000 0.850 343 V CB 1.498 32.860 31.823 -0.768 0.000 0.992 343 V HN 0.519 nan 8.190 nan 0.000 0.426 344 V N 5.415 124.698 119.914 -1.052 0.000 2.334 344 V HA 0.423 4.543 4.120 -0.001 0.000 0.281 344 V C -0.529 175.078 176.094 -0.813 0.000 1.016 344 V CA -0.326 61.489 62.300 -0.807 0.000 0.832 344 V CB 1.136 32.607 31.823 -0.587 0.000 0.999 344 V HN 0.714 nan 8.190 nan 0.000 0.439 345 F N 2.885 122.313 119.950 -0.870 0.000 2.515 345 F HA 0.273 4.800 4.527 -0.000 0.000 0.353 345 F C 0.891 176.345 175.800 -0.576 0.000 1.213 345 F CA -0.528 56.914 58.000 -0.930 0.000 1.194 345 F CB 0.261 38.198 39.000 -1.773 0.000 1.488 345 F HN 0.423 nan 8.300 nan 0.000 0.619 346 D N 2.793 123.075 120.400 -0.197 0.000 2.551 346 D HA 0.098 4.738 4.640 -0.001 0.000 0.223 346 D C 1.428 177.746 176.300 0.030 0.000 1.144 346 D CA 0.121 54.079 54.000 -0.070 0.000 1.025 346 D CB 0.218 40.984 40.800 -0.055 0.000 1.085 346 D HN 0.427 nan 8.370 nan 0.000 0.506 347 R N 1.492 122.049 120.500 0.094 0.000 2.092 347 R HA -0.070 4.270 4.340 -0.001 0.000 0.231 347 R C 2.160 178.572 176.300 0.185 0.000 1.119 347 R CA 1.306 57.550 56.100 0.239 0.000 0.970 347 R CB -0.051 30.442 30.300 0.322 0.000 0.864 347 R HN 0.349 nan 8.270 nan 0.000 0.440 348 A N 1.269 124.171 122.820 0.136 0.000 1.948 348 A HA -0.188 4.131 4.320 -0.001 0.000 0.220 348 A C 1.731 179.346 177.584 0.053 0.000 1.177 348 A CA 1.473 53.569 52.037 0.097 0.000 0.636 348 A CB -0.245 18.802 19.000 0.078 0.000 0.815 348 A HN 0.254 nan 8.150 nan 0.000 0.449 349 R N -1.603 118.909 120.500 0.019 0.000 2.509 349 R HA 0.213 4.553 4.340 -0.001 0.000 0.300 349 R C -0.496 175.805 176.300 0.003 0.000 0.985 349 R CA -0.061 56.027 56.100 -0.021 0.000 1.092 349 R CB 0.262 30.499 30.300 -0.104 0.000 1.237 349 R HN 0.395 nan 8.270 nan 0.000 0.546 350 K N 1.604 122.042 120.400 0.063 0.000 3.239 350 K HA -0.213 4.107 4.320 -0.001 0.000 0.270 350 K C -0.816 175.844 176.600 0.101 0.000 1.049 350 K CA 0.896 57.245 56.287 0.104 0.000 0.769 350 K CB -1.113 31.428 32.500 0.068 0.000 1.305 350 K HN 0.484 nan 8.250 nan 0.000 0.469 351 R N -0.862 119.690 120.500 0.088 0.000 2.692 351 R HA 0.674 5.013 4.340 -0.001 0.000 0.269 351 R C -1.101 175.236 176.300 0.061 0.000 1.030 351 R CA -1.137 55.019 56.100 0.094 0.000 0.882 351 R CB 1.281 31.602 30.300 0.035 0.000 1.250 351 R HN 0.053 nan 8.270 nan 0.000 0.465 352 I N 0.941 121.550 120.570 0.064 0.000 2.465 352 I HA 0.470 4.639 4.170 -0.001 0.000 0.291 352 I C 0.018 176.028 176.117 -0.178 0.000 1.014 352 I CA -0.921 60.241 61.300 -0.230 0.000 1.093 352 I CB 2.409 40.162 38.000 -0.411 0.000 1.267 352 I HN 0.866 nan 8.210 nan 0.000 0.431 353 G N 5.446 113.933 108.800 -0.521 0.000 2.343 353 G HA2 0.686 4.645 3.960 -0.001 0.000 0.319 353 G HA3 0.686 4.645 3.960 -0.001 0.000 0.319 353 G C -1.250 173.145 174.900 -0.841 0.000 1.126 353 G CA -0.204 44.401 45.100 -0.824 0.000 0.889 353 G HN 0.314 nan 8.290 nan 0.000 0.457 354 F N 1.055 120.692 119.950 -0.521 0.000 2.482 354 F HA 0.733 5.260 4.527 -0.000 0.000 0.331 354 F C 0.478 176.102 175.800 -0.293 0.000 1.115 354 F CA -0.503 57.275 58.000 -0.370 0.000 0.955 354 F CB 2.651 41.455 39.000 -0.327 0.000 1.136 354 F HN 0.694 nan 8.300 nan 0.000 0.452 355 A N 1.598 124.437 122.820 0.031 0.000 2.556 355 A HA 0.761 5.081 4.320 -0.001 0.000 0.294 355 A C -1.396 176.402 177.584 0.356 0.000 1.091 355 A CA -0.850 51.265 52.037 0.130 0.000 0.704 355 A CB 1.143 20.085 19.000 -0.098 0.000 1.300 355 A HN 0.438 nan 8.150 nan 0.000 0.406 356 V N 1.751 121.863 119.914 0.329 0.000 2.529 356 V HA 0.201 4.321 4.120 -0.001 0.000 0.292 356 V C 1.187 177.421 176.094 0.233 0.000 1.028 356 V CA 0.368 62.804 62.300 0.227 0.000 1.074 356 V CB 1.010 32.895 31.823 0.103 0.000 0.958 356 V HN 0.899 nan 8.190 nan 0.000 0.481 357 S N 4.476 120.274 115.700 0.163 0.000 2.516 357 S HA 0.277 4.747 4.470 -0.001 0.000 0.282 357 S C 1.415 176.161 174.600 0.243 0.000 1.286 357 S CA -0.166 58.156 58.200 0.204 0.000 1.066 357 S CB 0.961 64.250 63.200 0.149 0.000 0.884 357 S HN 1.027 nan 8.310 nan 0.000 0.491 358 A N 3.658 126.560 122.820 0.138 0.000 2.234 358 A HA -0.083 4.237 4.320 -0.001 0.000 0.216 358 A C 1.894 179.536 177.584 0.096 0.000 1.167 358 A CA 1.438 53.529 52.037 0.090 0.000 0.698 358 A CB -1.134 17.871 19.000 0.009 0.000 0.779 358 A HN 1.304 nan 8.150 nan 0.000 0.475 359 c N -1.392 117.274 118.600 0.110 0.000 3.491 359 c HA 0.346 4.915 4.570 -0.001 0.000 0.298 359 c C 0.847 174.972 174.090 0.057 0.000 1.424 359 c CA -0.069 56.296 56.329 0.060 0.000 1.772 359 c CB -1.470 41.063 42.510 0.038 0.000 2.447 359 c HN 0.688 nan 8.230 nan 0.000 0.670 360 H N 1.347 120.444 119.070 0.044 0.000 2.790 360 H HA 0.382 4.938 4.556 -0.000 0.000 0.358 360 H C 0.074 175.444 175.328 0.070 0.000 1.103 360 H CA 0.666 56.716 56.048 0.002 0.000 1.426 360 H CB 1.015 30.719 29.762 -0.096 0.000 1.424 360 H HN 0.502 nan 8.280 nan 0.000 0.599 361 V N 3.177 123.025 119.914 -0.111 0.000 2.364 361 V HA 0.166 4.286 4.120 -0.001 0.000 0.252 361 V C 0.341 176.298 176.094 -0.229 0.000 1.075 361 V CA -0.578 61.586 62.300 -0.227 0.000 1.033 361 V CB -1.089 30.625 31.823 -0.182 0.000 1.116 361 V HN 0.911 nan 8.190 nan 0.000 0.488 362 H N 3.542 122.379 119.070 -0.389 0.000 2.570 362 H HA 0.810 5.366 4.556 -0.001 0.000 0.342 362 H C -0.504 174.732 175.328 -0.152 0.000 1.245 362 H CA -0.445 55.454 56.048 -0.248 0.000 1.318 362 H CB 1.779 31.409 29.762 -0.220 0.000 1.694 362 H HN 0.684 nan 8.280 nan 0.000 0.592 363 D N -0.469 119.951 120.400 0.032 0.000 2.697 363 D HA 0.097 4.736 4.640 -0.001 0.000 0.214 363 D C 0.634 177.030 176.300 0.159 0.000 1.252 363 D CA -0.490 53.542 54.000 0.054 0.000 1.090 363 D CB 0.311 41.145 40.800 0.057 0.000 1.203 363 D HN 0.475 nan 8.370 nan 0.000 0.626 364 E N -2.050 118.310 120.200 0.267 0.000 2.473 364 E HA 0.255 4.604 4.350 -0.001 0.000 0.204 364 E C 0.814 177.598 176.600 0.307 0.000 0.994 364 E CA 0.055 56.617 56.400 0.270 0.000 0.945 364 E CB 0.022 29.873 29.700 0.251 0.000 0.990 364 E HN 0.284 nan 8.360 nan 0.000 0.493 365 F N 0.479 120.471 119.950 0.071 0.000 2.202 365 F HA 0.345 4.871 4.527 -0.001 0.000 0.266 365 F C 1.218 177.053 175.800 0.058 0.000 1.173 365 F CA 0.508 58.548 58.000 0.067 0.000 1.075 365 F CB -0.658 38.392 39.000 0.085 0.000 1.046 365 F HN -0.264 nan 8.300 nan 0.000 0.531 366 R N -0.462 120.213 120.500 0.292 0.000 2.608 366 R HA 0.635 4.975 4.340 -0.001 0.000 0.255 366 R C -0.942 175.434 176.300 0.126 0.000 1.086 366 R CA -0.401 55.798 56.100 0.165 0.000 1.125 366 R CB 1.011 31.393 30.300 0.137 0.000 1.193 366 R HN 0.187 nan 8.270 nan 0.000 0.553 367 T N -0.258 114.355 114.554 0.099 0.000 2.868 367 T HA 0.432 4.781 4.350 -0.001 0.000 0.306 367 T C -0.988 173.739 174.700 0.044 0.000 1.224 367 T CA -0.782 61.393 62.100 0.125 0.000 1.012 367 T CB 1.893 70.822 68.868 0.102 0.000 1.221 367 T HN 0.684 nan 8.240 nan 0.000 0.499 368 A N 1.034 123.821 122.820 -0.056 0.000 2.425 368 A HA 0.746 5.066 4.320 -0.001 0.000 0.249 368 A C 0.197 177.708 177.584 -0.121 0.000 1.084 368 A CA -0.177 51.702 52.037 -0.264 0.000 0.781 368 A CB -0.251 18.259 19.000 -0.817 0.000 1.019 368 A HN 1.220 nan 8.150 nan 0.000 0.490 369 A N 1.632 124.492 122.820 0.067 0.000 2.515 369 A HA 0.687 5.007 4.320 -0.001 0.000 0.298 369 A C -1.086 176.579 177.584 0.135 0.000 1.059 369 A CA -0.461 51.629 52.037 0.088 0.000 0.698 369 A CB 1.630 20.651 19.000 0.034 0.000 1.289 369 A HN 1.297 nan 8.150 nan 0.000 0.404 370 V N 1.571 121.533 119.914 0.080 0.000 2.483 370 V HA 0.595 4.715 4.120 -0.001 0.000 0.297 370 V C -0.510 175.502 176.094 -0.136 0.000 1.027 370 V CA -0.327 61.957 62.300 -0.028 0.000 0.855 370 V CB 1.268 33.118 31.823 0.044 0.000 0.995 370 V HN 0.985 nan 8.190 nan 0.000 0.424 371 E N 2.086 122.112 120.200 -0.290 0.000 2.356 371 E HA 0.846 5.195 4.350 -0.001 0.000 0.275 371 E C -0.123 176.094 176.600 -0.640 0.000 0.904 371 E CA -0.568 55.627 56.400 -0.343 0.000 0.757 371 E CB 2.803 32.475 29.700 -0.046 0.000 1.232 371 E HN 0.955 nan 8.360 nan 0.000 0.442 372 G N 1.515 109.739 108.800 -0.960 0.000 2.441 372 G HA2 0.461 4.420 3.960 -0.001 0.000 0.294 372 G HA3 0.461 4.420 3.960 -0.001 0.000 0.294 372 G C -2.952 171.598 174.900 -0.584 0.000 1.393 372 G CA -0.837 43.596 45.100 -1.112 0.000 0.796 372 G HN 0.359 nan 8.290 nan 0.000 0.494 373 P HA 0.691 nan 4.420 nan 0.000 0.286 373 P C -1.327 175.750 177.300 -0.370 0.000 1.261 373 P CA -0.427 62.584 63.100 -0.148 0.000 0.821 373 P CB 1.217 33.020 31.700 0.172 0.000 1.013 374 F N -0.199 119.774 119.950 0.038 0.000 2.483 374 F HA 0.384 4.910 4.527 -0.001 0.000 0.329 374 F C 0.385 176.229 175.800 0.073 0.000 1.064 374 F CA -0.962 57.081 58.000 0.072 0.000 0.986 374 F CB 1.579 40.669 39.000 0.150 0.000 1.218 374 F HN -0.048 nan 8.300 nan 0.000 0.484 375 V N 1.501 121.564 119.914 0.247 0.000 2.350 375 V HA 0.429 4.548 4.120 -0.001 0.000 0.276 375 V C -0.518 175.637 176.094 0.102 0.000 1.028 375 V CA -0.332 62.053 62.300 0.142 0.000 0.860 375 V CB 1.004 32.882 31.823 0.093 0.000 0.990 375 V HN 0.792 nan 8.190 nan 0.000 0.453 376 T N 6.498 121.099 114.554 0.079 0.000 2.881 376 T HA 0.579 4.929 4.350 -0.001 0.000 0.291 376 T C -0.402 174.314 174.700 0.028 0.000 0.990 376 T CA -0.433 61.681 62.100 0.023 0.000 0.976 376 T CB 1.148 70.018 68.868 0.003 0.000 0.970 376 T HN 0.305 nan 8.240 nan 0.000 0.438 377 L N 2.684 123.914 121.223 0.011 0.000 2.357 377 L HA 0.439 4.778 4.340 -0.001 0.000 0.273 377 L C 0.164 177.039 176.870 0.008 0.000 1.080 377 L CA -0.588 54.261 54.840 0.014 0.000 0.803 377 L CB 0.431 42.494 42.059 0.007 0.000 1.174 377 L HN 0.690 nan 8.230 nan 0.000 0.443 378 D N 1.356 121.765 120.400 0.014 0.000 2.907 378 D HA -0.201 4.438 4.640 -0.001 0.000 0.226 378 D C 1.078 177.389 176.300 0.017 0.000 1.141 378 D CA 0.746 54.752 54.000 0.011 0.000 0.779 378 D CB -0.796 40.004 40.800 -0.001 0.000 1.095 378 D HN 0.621 nan 8.370 nan 0.000 0.430 379 M N -0.476 119.141 119.600 0.029 0.000 2.267 379 M HA -0.182 4.297 4.480 -0.001 0.000 0.263 379 M C 2.020 178.347 176.300 0.045 0.000 1.063 379 M CA 1.504 56.828 55.300 0.040 0.000 1.090 379 M CB -0.099 32.532 32.600 0.052 0.000 1.392 379 M HN -0.050 nan 8.290 nan 0.000 0.422 380 E N 0.923 121.146 120.200 0.039 0.000 2.051 380 E HA -0.165 4.184 4.350 -0.001 0.000 0.192 380 E C 1.467 178.087 176.600 0.033 0.000 0.991 380 E CA 1.207 57.630 56.400 0.037 0.000 0.799 380 E CB -0.229 29.487 29.700 0.027 0.000 0.748 380 E HN 0.414 nan 8.360 nan 0.000 0.449 381 D N -0.510 119.902 120.400 0.021 0.000 2.354 381 D HA -0.140 4.500 4.640 -0.001 0.000 0.216 381 D C 1.378 177.692 176.300 0.023 0.000 0.970 381 D CA 0.631 54.639 54.000 0.012 0.000 0.905 381 D CB -0.193 40.606 40.800 -0.002 0.000 0.903 381 D HN 0.284 nan 8.370 nan 0.000 0.508 382 c N 0.903 119.527 118.600 0.039 0.000 2.456 382 c HA 0.125 4.694 4.570 -0.001 0.000 0.279 382 c C 1.658 175.808 174.090 0.100 0.000 1.427 382 c CA -0.169 56.196 56.329 0.060 0.000 1.778 382 c CB -1.004 41.556 42.510 0.082 0.000 1.842 382 c HN 0.217 nan 8.230 nan 0.000 0.531 383 G N -0.944 107.915 108.800 0.100 0.000 2.338 383 G HA2 0.432 4.392 3.960 -0.001 0.000 0.298 383 G HA3 0.432 4.392 3.960 -0.001 0.000 0.298 383 G C -0.864 174.130 174.900 0.157 0.000 1.140 383 G CA -0.095 45.089 45.100 0.139 0.000 0.860 383 G HN 0.442 nan 8.290 nan 0.000 0.470 384 Y N 2.941 123.300 120.300 0.098 0.000 2.359 384 Y HA 0.340 4.889 4.550 -0.001 0.000 0.330 384 Y C 0.289 176.239 175.900 0.085 0.000 1.143 384 Y CA -0.265 57.898 58.100 0.106 0.000 1.318 384 Y CB 0.724 39.301 38.460 0.194 0.000 1.234 384 Y HN 0.603 nan 8.280 nan 0.000 0.522 385 N N 0.000 118.283 118.700 -0.695 0.000 1.763 385 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 385 N CA 0.000 52.708 53.050 -0.570 0.000 0.885 385 N CB 0.000 38.313 38.487 -0.291 0.000 1.341 385 N HN 0.000 nan 8.380 nan 0.000 0.667