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 3pte_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADLPAPDDTG LQAVLHTALS QGAPGAMVRV DDNGTIHQLS EGVADRATGR DATA SEQUENCE AITTTDRFRV GSVTKSFSAV VLLQLVDEGK LDLDASVNTY LPGLLPDDRI DATA SEQUENCE TVRQVMSHRS GLYDYTNDMF AQTVPGFESV RNKVFSYQDL ITLSLKHGVT DATA SEQUENCE NAPGAAYSYS NTNFVVAGML IEKLTGHSVA TEYQNRIFTP LNLTDTFYVH DATA SEQUENCE PDTVIPGTHA NGYLTPDEAG GALVDSTEQT VSWAQSAGAV ISSTQDLDTF DATA SEQUENCE FSALMSGQLM SAAQLAQMQQ WTTVNSTQGY GLGLRRRDLS cGISVYGHTG DATA SEQUENCE TVQGYYTYAF ASKDGKRSVT ALANTSNNVN VLNTMARTLE SAFcGKP 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.605 177.584 0.035 0.000 1.274 1 A CA 0.000 52.053 52.037 0.026 0.000 0.836 1 A CB 0.000 19.012 19.000 0.020 0.000 0.831 2 D N -0.294 120.126 120.400 0.033 0.000 2.529 2 D HA 0.654 5.298 4.640 0.007 0.000 0.273 2 D C -0.168 176.159 176.300 0.046 0.000 1.197 2 D CA -0.412 53.613 54.000 0.041 0.000 1.070 2 D CB 0.214 41.034 40.800 0.034 0.000 1.134 2 D HN 0.554 nan 8.370 nan 0.000 0.590 3 L N -0.666 120.589 121.223 0.053 0.000 2.330 3 L HA 0.487 4.831 4.340 0.007 0.000 0.271 3 L C -1.975 174.914 176.870 0.032 0.000 1.013 3 L CA -1.955 52.920 54.840 0.058 0.000 0.816 3 L CB 1.352 43.468 42.059 0.094 0.000 1.287 3 L HN 0.330 nan 8.230 nan 0.000 0.435 4 P HA 0.172 nan 4.420 nan 0.000 0.273 4 P C -0.734 176.559 177.300 -0.012 0.000 1.250 4 P CA -0.522 62.582 63.100 0.006 0.000 0.793 4 P CB 0.460 32.161 31.700 0.001 0.000 1.011 5 A N 1.933 124.744 122.820 -0.015 0.000 2.462 5 A HA 0.394 4.718 4.320 0.007 0.000 0.243 5 A C -2.074 175.462 177.584 -0.080 0.000 1.076 5 A CA -0.991 51.029 52.037 -0.029 0.000 0.773 5 A CB -1.375 17.626 19.000 0.003 0.000 1.010 5 A HN 0.400 nan 8.150 nan 0.000 0.493 6 P HA 0.116 nan 4.420 nan 0.000 0.269 6 P C -0.797 176.423 177.300 -0.133 0.000 1.209 6 P CA 0.122 63.065 63.100 -0.263 0.000 0.776 6 P CB 0.484 31.812 31.700 -0.620 0.000 0.876 7 D N 1.583 121.919 120.400 -0.107 0.000 2.467 7 D HA 0.084 4.728 4.640 0.007 0.000 0.220 7 D C 0.220 176.506 176.300 -0.024 0.000 1.103 7 D CA -0.053 53.919 54.000 -0.045 0.000 0.886 7 D CB -0.089 40.684 40.800 -0.044 0.000 1.025 7 D HN 0.087 nan 8.370 nan 0.000 0.514 8 D N 1.456 121.872 120.400 0.028 0.000 2.144 8 D HA -0.108 4.536 4.640 0.007 0.000 0.200 8 D C 1.609 177.917 176.300 0.014 0.000 0.978 8 D CA 1.060 55.090 54.000 0.049 0.000 0.833 8 D CB 0.186 41.043 40.800 0.095 0.000 0.961 8 D HN 0.398 nan 8.370 nan 0.000 0.470 9 T N -0.435 114.121 114.554 0.003 0.000 2.788 9 T HA -0.074 4.280 4.350 0.007 0.000 0.268 9 T C 1.946 176.637 174.700 -0.015 0.000 1.044 9 T CA 1.383 63.477 62.100 -0.009 0.000 1.139 9 T CB -0.556 68.305 68.868 -0.013 0.000 0.867 9 T HN 0.254 nan 8.240 nan 0.000 0.454 10 G N 1.353 110.141 108.800 -0.020 0.000 2.421 10 G HA2 -0.127 3.837 3.960 0.007 0.000 0.216 10 G HA3 -0.127 3.837 3.960 0.007 0.000 0.216 10 G C 1.493 176.377 174.900 -0.027 0.000 1.171 10 G CA 0.459 45.542 45.100 -0.027 0.000 0.775 10 G HN 0.436 nan 8.290 nan 0.000 0.543 11 L N 0.018 121.224 121.223 -0.028 0.000 2.046 11 L HA -0.155 4.189 4.340 0.007 0.000 0.208 11 L C 2.991 179.859 176.870 -0.004 0.000 1.077 11 L CA 1.691 56.516 54.840 -0.025 0.000 0.747 11 L CB -0.478 41.567 42.059 -0.022 0.000 0.896 11 L HN 0.347 nan 8.230 nan 0.000 0.432 12 Q N 0.150 119.951 119.800 0.002 0.000 2.096 12 Q HA -0.245 4.099 4.340 0.007 0.000 0.204 12 Q C 2.262 178.278 176.000 0.028 0.000 0.982 12 Q CA 1.910 57.720 55.803 0.011 0.000 0.850 12 Q CB -0.091 28.643 28.738 -0.007 0.000 0.901 12 Q HN 0.512 nan 8.270 nan 0.000 0.422 13 A N -0.084 122.744 122.820 0.013 0.000 1.930 13 A HA -0.112 4.212 4.320 0.007 0.000 0.217 13 A C 2.204 179.817 177.584 0.048 0.000 1.175 13 A CA 1.404 53.463 52.037 0.036 0.000 0.627 13 A CB -0.639 18.366 19.000 0.008 0.000 0.815 13 A HN 0.311 nan 8.150 nan 0.000 0.443 14 V N 0.363 120.284 119.914 0.011 0.000 2.295 14 V HA -0.272 3.852 4.120 0.007 0.000 0.246 14 V C 2.575 178.675 176.094 0.010 0.000 1.049 14 V CA 2.001 64.296 62.300 -0.008 0.000 1.024 14 V CB -0.810 30.987 31.823 -0.043 0.000 0.648 14 V HN 0.585 nan 8.190 nan 0.000 0.447 15 L N -0.633 120.606 121.223 0.028 0.000 2.042 15 L HA -0.238 4.106 4.340 0.007 0.000 0.210 15 L C 2.601 179.505 176.870 0.057 0.000 1.076 15 L CA 2.201 57.063 54.840 0.038 0.000 0.749 15 L CB -0.919 41.167 42.059 0.045 0.000 0.893 15 L HN 0.422 nan 8.230 nan 0.000 0.432 16 H N -0.006 119.056 119.070 -0.013 0.000 2.353 16 H HA -0.142 4.418 4.556 0.007 0.000 0.300 16 H C 2.239 177.559 175.328 -0.013 0.000 1.090 16 H CA 2.099 58.139 56.048 -0.012 0.000 1.327 16 H CB -0.021 29.733 29.762 -0.013 0.000 1.383 16 H HN 0.130 nan 8.280 nan 0.000 0.508 17 T N 0.008 114.560 114.554 -0.003 0.000 2.708 17 T HA -0.129 4.225 4.350 0.007 0.000 0.266 17 T C 2.247 176.904 174.700 -0.072 0.000 1.037 17 T CA 1.302 63.371 62.100 -0.050 0.000 1.146 17 T CB -0.701 68.162 68.868 -0.010 0.000 0.865 17 T HN 0.530 nan 8.240 nan 0.000 0.435 18 A N 1.106 123.900 122.820 -0.043 0.000 1.908 18 A HA -0.040 4.284 4.320 0.007 0.000 0.218 18 A C 2.206 179.760 177.584 -0.049 0.000 1.181 18 A CA 1.276 53.297 52.037 -0.027 0.000 0.627 18 A CB -0.834 18.167 19.000 0.001 0.000 0.818 18 A HN 0.357 nan 8.150 nan 0.000 0.445 19 L N -0.099 121.072 121.223 -0.087 0.000 2.046 19 L HA -0.126 4.219 4.340 0.007 0.000 0.208 19 L C 2.761 179.549 176.870 -0.136 0.000 1.077 19 L CA 2.172 56.945 54.840 -0.111 0.000 0.747 19 L CB -0.598 41.374 42.059 -0.146 0.000 0.896 19 L HN 0.309 nan 8.230 nan 0.000 0.432 20 S N -1.170 114.418 115.700 -0.188 0.000 2.442 20 S HA -0.185 4.289 4.470 0.007 0.000 0.236 20 S C 1.697 176.245 174.600 -0.086 0.000 1.007 20 S CA 0.895 59.002 58.200 -0.154 0.000 0.965 20 S CB -0.215 62.884 63.200 -0.170 0.000 0.773 20 S HN 0.537 nan 8.310 nan 0.000 0.504 21 Q N -0.451 119.309 119.800 -0.066 0.000 2.360 21 Q HA 0.286 4.630 4.340 0.007 0.000 0.202 21 Q C 1.328 177.314 176.000 -0.024 0.000 0.915 21 Q CA 0.376 56.158 55.803 -0.036 0.000 0.943 21 Q CB 0.603 29.329 28.738 -0.020 0.000 1.064 21 Q HN 0.597 nan 8.270 nan 0.000 0.511 22 G N 0.120 108.897 108.800 -0.038 0.000 2.260 22 G HA2 -0.176 3.788 3.960 0.007 0.000 0.179 22 G HA3 -0.176 3.788 3.960 0.007 0.000 0.179 22 G C 0.134 175.014 174.900 -0.033 0.000 1.002 22 G CA -0.300 44.779 45.100 -0.035 0.000 0.677 22 G HN 0.405 nan 8.290 nan 0.000 0.486 23 A N 0.970 123.780 122.820 -0.018 0.000 2.409 23 A HA 0.691 5.015 4.320 0.007 0.000 0.267 23 A C -0.394 177.168 177.584 -0.036 0.000 1.127 23 A CA -0.302 51.731 52.037 -0.007 0.000 0.795 23 A CB 0.701 19.714 19.000 0.022 0.000 1.061 23 A HN 0.075 nan 8.150 nan 0.000 0.502 24 P HA 0.033 nan 4.420 nan 0.000 0.217 24 P C 0.739 178.021 177.300 -0.031 0.000 1.150 24 P CA 1.683 64.733 63.100 -0.084 0.000 0.832 24 P CB 0.267 31.868 31.700 -0.165 0.000 0.787 25 G N -1.939 106.866 108.800 0.008 0.000 2.704 25 G HA2 0.673 4.637 3.960 0.007 0.000 0.293 25 G HA3 0.673 4.637 3.960 0.007 0.000 0.293 25 G C -1.967 172.949 174.900 0.027 0.000 1.421 25 G CA -0.170 44.944 45.100 0.023 0.000 0.870 25 G HN 0.158 nan 8.290 nan 0.000 0.492 26 A N 0.304 123.139 122.820 0.026 0.000 2.574 26 A HA 0.946 5.270 4.320 0.007 0.000 0.297 26 A C -0.690 176.908 177.584 0.023 0.000 1.062 26 A CA -0.390 51.661 52.037 0.024 0.000 0.686 26 A CB 1.823 20.839 19.000 0.027 0.000 1.285 26 A HN 2.002 nan 8.150 nan 0.000 0.403 27 M N 0.179 119.787 119.600 0.013 0.000 2.682 27 M HA 0.859 5.343 4.480 0.007 0.000 0.272 27 M C -1.311 175.005 176.300 0.027 0.000 1.232 27 M CA -0.857 54.457 55.300 0.024 0.000 0.849 27 M CB 1.591 34.210 32.600 0.031 0.000 1.695 27 M HN 1.431 nan 8.290 nan 0.000 0.481 28 V N 0.356 120.297 119.914 0.044 0.000 2.969 28 V HA 0.817 4.941 4.120 0.007 0.000 0.304 28 V C -1.871 174.266 176.094 0.071 0.000 1.192 28 V CA -0.368 61.965 62.300 0.055 0.000 0.962 28 V CB 2.508 34.349 31.823 0.030 0.000 1.045 28 V HN 1.064 nan 8.190 nan 0.000 0.428 29 R N 4.395 124.949 120.500 0.091 0.000 2.575 29 R HA 0.822 5.166 4.340 0.007 0.000 0.293 29 R C -2.180 174.168 176.300 0.080 0.000 0.983 29 R CA -0.432 55.727 56.100 0.099 0.000 0.887 29 R CB 2.205 32.579 30.300 0.122 0.000 1.184 29 R HN 0.588 nan 8.270 nan 0.000 0.445 30 V N 3.557 123.510 119.914 0.064 0.000 2.448 30 V HA 0.226 4.350 4.120 0.007 0.000 0.295 30 V C -0.616 175.516 176.094 0.064 0.000 1.025 30 V CA -0.741 61.555 62.300 -0.006 0.000 0.859 30 V CB 1.632 33.352 31.823 -0.171 0.000 0.988 30 V HN 0.707 nan 8.190 nan 0.000 0.431 31 D N 3.488 123.921 120.400 0.056 0.000 2.467 31 D HA 0.186 4.830 4.640 0.007 0.000 0.220 31 D C -0.631 175.700 176.300 0.052 0.000 1.103 31 D CA -0.256 53.791 54.000 0.079 0.000 0.886 31 D CB 1.201 42.056 40.800 0.091 0.000 1.025 31 D HN 0.596 nan 8.370 nan 0.000 0.514 32 D N 3.410 123.849 120.400 0.065 0.000 2.518 32 D HA 0.118 4.762 4.640 0.007 0.000 0.230 32 D C 0.243 176.578 176.300 0.058 0.000 1.138 32 D CA -0.208 53.813 54.000 0.034 0.000 0.964 32 D CB -0.822 39.984 40.800 0.010 0.000 1.011 32 D HN 0.525 nan 8.370 nan 0.000 0.517 33 N N 3.048 121.782 118.700 0.057 0.000 2.714 33 N HA -0.279 4.465 4.740 0.007 0.000 0.252 33 N C 0.772 176.312 175.510 0.050 0.000 1.014 33 N CA 0.678 53.760 53.050 0.053 0.000 0.735 33 N CB -0.838 37.678 38.487 0.048 0.000 0.924 33 N HN 0.746 nan 8.380 nan 0.000 0.540 34 G N -1.588 107.244 108.800 0.053 0.000 2.175 34 G HA2 -0.245 3.719 3.960 0.007 0.000 0.244 34 G HA3 -0.245 3.719 3.960 0.007 0.000 0.244 34 G C 0.042 174.969 174.900 0.045 0.000 0.982 34 G CA 0.512 45.639 45.100 0.046 0.000 0.641 34 G HN 0.483 nan 8.290 nan 0.000 0.527 35 T N 2.259 116.850 114.554 0.061 0.000 2.792 35 T HA 0.647 5.001 4.350 0.007 0.000 0.280 35 T C 0.115 174.875 174.700 0.101 0.000 0.990 35 T CA -0.498 61.633 62.100 0.053 0.000 0.960 35 T CB 1.681 70.584 68.868 0.058 0.000 0.939 35 T HN 0.212 nan 8.240 nan 0.000 0.439 36 I N 3.426 124.021 120.570 0.042 0.000 2.428 36 I HA 0.336 4.510 4.170 0.007 0.000 0.296 36 I C 0.525 176.644 176.117 0.003 0.000 0.985 36 I CA -0.647 60.700 61.300 0.078 0.000 1.260 36 I CB 0.829 38.853 38.000 0.041 0.000 1.389 36 I HN 0.613 nan 8.210 nan 0.000 0.484 37 H N 5.366 124.435 119.070 -0.002 0.000 2.529 37 H HA 0.467 5.027 4.556 0.007 0.000 0.348 37 H C -0.689 174.641 175.328 0.004 0.000 1.079 37 H CA -0.689 55.353 56.048 -0.008 0.000 1.198 37 H CB 2.405 32.150 29.762 -0.028 0.000 1.521 37 H HN 0.525 nan 8.280 nan 0.000 0.514 38 Q N 2.766 122.622 119.800 0.093 0.000 2.268 38 Q HA 0.578 4.922 4.340 0.007 0.000 0.266 38 Q C -2.020 174.013 176.000 0.054 0.000 1.006 38 Q CA -0.958 54.889 55.803 0.073 0.000 0.824 38 Q CB 2.294 31.067 28.738 0.060 0.000 1.306 38 Q HN 0.345 nan 8.270 nan 0.000 0.424 39 L N 1.540 122.795 121.223 0.054 0.000 2.434 39 L HA 0.789 5.133 4.340 0.007 0.000 0.260 39 L C -0.870 176.026 176.870 0.042 0.000 0.983 39 L CA -0.209 54.656 54.840 0.042 0.000 0.820 39 L CB 2.606 44.688 42.059 0.037 0.000 1.361 39 L HN 0.971 nan 8.230 nan 0.000 0.410 40 S N 0.148 115.871 115.700 0.038 0.000 2.570 40 S HA 0.879 5.353 4.470 0.007 0.000 0.270 40 S C -1.266 173.358 174.600 0.040 0.000 1.149 40 S CA -0.793 57.431 58.200 0.040 0.000 0.837 40 S CB 2.502 65.728 63.200 0.043 0.000 1.124 40 S HN 0.660 nan 8.310 nan 0.000 0.465 41 E N -0.144 120.081 120.200 0.041 0.000 2.352 41 E HA 0.555 4.909 4.350 0.007 0.000 0.280 41 E C -0.051 176.570 176.600 0.035 0.000 0.930 41 E CA -0.000 56.428 56.400 0.047 0.000 0.765 41 E CB 1.503 31.247 29.700 0.073 0.000 1.219 41 E HN 1.634 nan 8.360 nan 0.000 0.434 42 G N 0.544 109.361 108.800 0.029 0.000 2.627 42 G HA2 -0.118 3.846 3.960 0.007 0.000 0.214 42 G HA3 -0.118 3.846 3.960 0.007 0.000 0.214 42 G C -0.755 174.153 174.900 0.015 0.000 1.331 42 G CA -0.478 44.630 45.100 0.012 0.000 0.891 42 G HN 1.126 nan 8.290 nan 0.000 0.539 43 V N -2.628 117.289 119.914 0.006 0.000 2.667 43 V HA 0.883 5.007 4.120 0.007 0.000 0.308 43 V C 1.218 177.347 176.094 0.058 0.000 1.048 43 V CA 0.468 62.778 62.300 0.017 0.000 0.928 43 V CB 0.988 32.802 31.823 -0.015 0.000 1.004 43 V HN 2.548 nan 8.190 nan 0.000 0.444 44 A N 2.043 124.906 122.820 0.073 0.000 1.935 44 A HA 0.148 4.472 4.320 0.007 0.000 0.214 44 A C 0.950 178.640 177.584 0.177 0.000 1.178 44 A CA 1.397 53.502 52.037 0.112 0.000 0.640 44 A CB -0.250 18.794 19.000 0.073 0.000 0.825 44 A HN 0.961 nan 8.150 nan 0.000 0.447 45 D N -0.913 119.567 120.400 0.133 0.000 2.473 45 D HA 0.182 4.826 4.640 0.007 0.000 0.253 45 D C 0.858 177.204 176.300 0.077 0.000 1.233 45 D CA -0.526 53.583 54.000 0.182 0.000 0.908 45 D CB 0.871 41.728 40.800 0.094 0.000 1.170 45 D HN 0.351 nan 8.370 nan 0.000 0.558 46 R N 2.699 123.185 120.500 -0.024 0.000 2.316 46 R HA 0.127 4.471 4.340 0.007 0.000 0.202 46 R C 0.818 177.054 176.300 -0.106 0.000 1.029 46 R CA 0.894 56.877 56.100 -0.195 0.000 1.018 46 R CB 0.153 30.137 30.300 -0.526 0.000 0.888 46 R HN 0.202 nan 8.270 nan 0.000 0.471 47 A N 1.251 124.059 122.820 -0.021 0.000 1.920 47 A HA -0.032 4.292 4.320 0.007 0.000 0.209 47 A C 2.195 179.782 177.584 0.005 0.000 1.229 47 A CA 0.969 53.005 52.037 -0.001 0.000 0.671 47 A CB -0.420 18.605 19.000 0.042 0.000 0.886 47 A HN 0.492 nan 8.150 nan 0.000 0.461 48 T N -4.086 110.479 114.554 0.018 0.000 3.043 48 T HA 0.342 4.696 4.350 0.007 0.000 0.263 48 T C 1.498 176.200 174.700 0.003 0.000 1.094 48 T CA 1.368 63.475 62.100 0.011 0.000 1.127 48 T CB -0.112 68.765 68.868 0.014 0.000 0.905 48 T HN 1.744 nan 8.240 nan 0.000 0.490 49 G N 1.699 110.498 108.800 -0.001 0.000 2.141 49 G HA2 -0.290 3.674 3.960 0.007 0.000 0.242 49 G HA3 -0.290 3.674 3.960 0.007 0.000 0.242 49 G C 0.108 175.009 174.900 0.002 0.000 0.982 49 G CA 0.085 45.181 45.100 -0.007 0.000 0.662 49 G HN 0.880 nan 8.290 nan 0.000 0.527 50 R N 0.749 121.254 120.500 0.008 0.000 2.484 50 R HA 0.519 4.863 4.340 0.007 0.000 0.293 50 R C 0.941 177.251 176.300 0.017 0.000 1.023 50 R CA 0.374 56.479 56.100 0.010 0.000 1.037 50 R CB 0.159 30.461 30.300 0.005 0.000 0.951 50 R HN 0.718 nan 8.270 nan 0.000 0.418 51 A N 5.522 128.353 122.820 0.017 0.000 2.425 51 A HA 0.150 4.474 4.320 0.007 0.000 0.249 51 A C 0.310 177.914 177.584 0.034 0.000 1.084 51 A CA -0.462 51.589 52.037 0.023 0.000 0.781 51 A CB 0.280 19.293 19.000 0.021 0.000 1.019 51 A HN 0.888 nan 8.150 nan 0.000 0.490 52 I N 1.723 122.318 120.570 0.042 0.000 2.638 52 I HA 0.408 4.582 4.170 0.007 0.000 0.286 52 I C 0.756 176.906 176.117 0.055 0.000 1.088 52 I CA 0.583 61.917 61.300 0.057 0.000 1.397 52 I CB 1.129 39.166 38.000 0.061 0.000 1.414 52 I HN 0.878 nan 8.210 nan 0.000 0.566 53 T N 0.603 115.198 114.554 0.068 0.000 2.883 53 T HA 0.225 4.579 4.350 0.007 0.000 0.296 53 T C 0.738 175.491 174.700 0.089 0.000 1.117 53 T CA -0.028 62.113 62.100 0.067 0.000 1.006 53 T CB 1.488 70.392 68.868 0.060 0.000 1.191 53 T HN 0.688 nan 8.240 nan 0.000 0.508 54 T N -1.683 112.922 114.554 0.086 0.000 3.098 54 T HA -0.046 4.308 4.350 0.007 0.000 0.266 54 T C 1.666 176.448 174.700 0.137 0.000 1.145 54 T CA 1.440 63.607 62.100 0.111 0.000 1.092 54 T CB -1.085 67.840 68.868 0.096 0.000 0.908 54 T HN 0.929 nan 8.240 nan 0.000 0.526 55 T N -1.821 112.804 114.554 0.118 0.000 3.107 55 T HA 0.158 4.512 4.350 0.007 0.000 0.249 55 T C 0.118 174.903 174.700 0.142 0.000 1.096 55 T CA -0.509 61.662 62.100 0.118 0.000 1.012 55 T CB -0.231 68.687 68.868 0.084 0.000 0.977 55 T HN 0.170 nan 8.240 nan 0.000 0.527 56 D N 2.597 123.100 120.400 0.172 0.000 2.424 56 D HA 0.240 4.884 4.640 0.007 0.000 0.244 56 D C 0.401 176.879 176.300 0.295 0.000 1.134 56 D CA 0.025 54.147 54.000 0.204 0.000 0.881 56 D CB 0.760 41.681 40.800 0.202 0.000 1.191 56 D HN 0.348 nan 8.370 nan 0.000 0.445 57 R N 1.387 122.024 120.500 0.228 0.000 2.615 57 R HA 0.527 4.871 4.340 0.007 0.000 0.270 57 R C -0.099 176.341 176.300 0.232 0.000 1.081 57 R CA -0.284 55.891 56.100 0.125 0.000 1.154 57 R CB 0.558 30.894 30.300 0.061 0.000 1.063 57 R HN 0.460 nan 8.270 nan 0.000 0.519 58 F N -2.673 117.243 119.950 -0.057 0.000 2.779 58 F HA 0.473 5.004 4.527 0.007 0.000 0.316 58 F C -1.020 174.514 175.800 -0.443 0.000 1.164 58 F CA -1.554 56.288 58.000 -0.264 0.000 0.924 58 F CB 1.038 39.965 39.000 -0.122 0.000 1.348 58 F HN 0.128 nan 8.300 nan 0.000 0.467 59 R N 1.479 121.560 120.500 -0.699 0.000 2.216 59 R HA 0.437 4.781 4.340 0.007 0.000 0.332 59 R C 0.738 176.939 176.300 -0.164 0.000 1.056 59 R CA -0.081 55.713 56.100 -0.509 0.000 0.901 59 R CB 1.636 31.606 30.300 -0.550 0.000 1.039 59 R HN 0.778 nan 8.270 nan 0.000 0.456 60 V N 1.128 120.967 119.914 -0.124 0.000 3.573 60 V HA 0.161 4.285 4.120 0.007 0.000 0.270 60 V C 1.178 177.333 176.094 0.101 0.000 1.221 60 V CA 0.825 63.175 62.300 0.085 0.000 1.163 60 V CB -0.867 30.950 31.823 -0.009 0.000 0.847 60 V HN 1.035 nan 8.190 nan 0.000 0.468 61 G N 1.755 110.579 108.800 0.040 0.000 2.634 61 G HA2 -0.398 3.566 3.960 0.007 0.000 0.309 61 G HA3 -0.398 3.566 3.960 0.007 0.000 0.309 61 G C 0.962 175.905 174.900 0.071 0.000 1.265 61 G CA 1.068 46.214 45.100 0.078 0.000 0.998 61 G HN 1.111 nan 8.290 nan 0.000 0.551 62 S N 0.058 115.837 115.700 0.132 0.000 2.537 62 S HA 0.007 4.481 4.470 0.007 0.000 0.240 62 S C 2.205 176.767 174.600 -0.062 0.000 0.981 62 S CA 1.421 59.684 58.200 0.105 0.000 0.948 62 S CB -0.053 63.312 63.200 0.275 0.000 0.759 62 S HN 0.874 nan 8.310 nan 0.000 0.531 63 V N 2.195 122.140 119.914 0.052 0.000 2.720 63 V HA -0.175 3.949 4.120 0.007 0.000 0.256 63 V C 2.442 178.593 176.094 0.095 0.000 1.082 63 V CA 1.884 64.244 62.300 0.100 0.000 1.101 63 V CB -1.493 30.506 31.823 0.294 0.000 0.693 63 V HN 0.539 nan 8.190 nan 0.000 0.479 64 T N -0.223 114.349 114.554 0.030 0.000 2.778 64 T HA -0.257 4.097 4.350 0.007 0.000 0.269 64 T C 1.886 176.619 174.700 0.055 0.000 1.050 64 T CA 1.494 63.613 62.100 0.031 0.000 1.137 64 T CB -0.256 68.604 68.868 -0.013 0.000 0.860 64 T HN 0.541 nan 8.240 nan 0.000 0.468 65 K N 0.991 121.291 120.400 -0.167 0.000 2.113 65 K HA -0.083 4.241 4.320 0.007 0.000 0.208 65 K C 2.686 179.205 176.600 -0.135 0.000 1.047 65 K CA 1.484 57.525 56.287 -0.410 0.000 0.928 65 K CB -0.192 31.741 32.500 -0.944 0.000 0.716 65 K HN 0.217 nan 8.250 nan 0.000 0.446 66 S N 0.559 116.231 115.700 -0.046 0.000 2.383 66 S HA -0.063 4.411 4.470 0.007 0.000 0.227 66 S C 1.681 176.353 174.600 0.119 0.000 1.026 66 S CA 1.058 59.336 58.200 0.130 0.000 0.981 66 S CB -0.244 63.136 63.200 0.300 0.000 0.818 66 S HN 0.182 nan 8.310 nan 0.000 0.472 67 F N 2.126 122.047 119.950 -0.049 0.000 2.113 67 F HA -0.088 4.443 4.527 0.006 0.000 0.297 67 F C 2.791 178.684 175.800 0.155 0.000 1.103 67 F CA 1.055 58.978 58.000 -0.129 0.000 1.248 67 F CB -0.766 37.900 39.000 -0.556 0.000 0.999 67 F HN 0.086 nan 8.300 nan 0.000 0.475 68 S N 0.042 116.005 115.700 0.439 0.000 2.370 68 S HA -0.221 4.253 4.470 0.007 0.000 0.226 68 S C 2.353 177.150 174.600 0.328 0.000 1.033 68 S CA 1.094 59.565 58.200 0.451 0.000 1.011 68 S CB -0.788 62.720 63.200 0.513 0.000 0.852 68 S HN 0.379 nan 8.310 nan 0.000 0.457 69 A N 1.164 124.204 122.820 0.367 0.000 1.902 69 A HA -0.067 4.258 4.320 0.007 0.000 0.217 69 A C 2.355 180.035 177.584 0.160 0.000 1.181 69 A CA 1.606 53.816 52.037 0.287 0.000 0.623 69 A CB -0.976 18.212 19.000 0.314 0.000 0.818 69 A HN 0.340 nan 8.150 nan 0.000 0.443 70 V N -0.335 119.673 119.914 0.156 0.000 2.287 70 V HA -0.256 3.868 4.120 0.007 0.000 0.248 70 V C 2.596 178.737 176.094 0.077 0.000 1.053 70 V CA 2.068 64.427 62.300 0.097 0.000 1.027 70 V CB -0.851 31.044 31.823 0.121 0.000 0.646 70 V HN 0.384 nan 8.190 nan 0.000 0.447 71 V N -0.273 119.705 119.914 0.107 0.000 2.255 71 V HA -0.296 3.828 4.120 0.007 0.000 0.247 71 V C 2.335 178.425 176.094 -0.007 0.000 1.051 71 V CA 2.201 64.525 62.300 0.039 0.000 1.018 71 V CB -0.591 31.243 31.823 0.018 0.000 0.641 71 V HN 0.441 nan 8.190 nan 0.000 0.445 72 L N -0.826 120.394 121.223 -0.004 0.000 2.042 72 L HA -0.217 4.127 4.340 0.007 0.000 0.210 72 L C 2.408 179.252 176.870 -0.044 0.000 1.076 72 L CA 1.581 56.390 54.840 -0.050 0.000 0.749 72 L CB -0.501 41.529 42.059 -0.049 0.000 0.893 72 L HN 0.321 nan 8.230 nan 0.000 0.432 73 L N -1.015 120.200 121.223 -0.014 0.000 2.141 73 L HA -0.215 4.129 4.340 0.007 0.000 0.209 73 L C 2.656 179.508 176.870 -0.031 0.000 1.094 73 L CA 1.107 55.934 54.840 -0.022 0.000 0.763 73 L CB -0.452 41.600 42.059 -0.012 0.000 0.908 73 L HN 0.344 nan 8.230 nan 0.000 0.437 74 Q N -0.110 119.675 119.800 -0.025 0.000 2.119 74 Q HA -0.157 4.187 4.340 0.007 0.000 0.201 74 Q C 2.378 178.352 176.000 -0.042 0.000 0.972 74 Q CA 1.155 56.941 55.803 -0.029 0.000 0.847 74 Q CB -0.099 28.626 28.738 -0.020 0.000 0.903 74 Q HN 0.533 nan 8.270 nan 0.000 0.433 75 L N -0.006 121.183 121.223 -0.058 0.000 2.131 75 L HA -0.176 4.168 4.340 0.007 0.000 0.210 75 L C 2.314 179.139 176.870 -0.075 0.000 1.092 75 L CA 0.698 55.490 54.840 -0.080 0.000 0.759 75 L CB -0.500 41.488 42.059 -0.119 0.000 0.903 75 L HN 0.101 nan 8.230 nan 0.000 0.435 76 V N -0.404 119.470 119.914 -0.066 0.000 2.295 76 V HA -0.279 3.845 4.120 0.007 0.000 0.246 76 V C 2.132 178.203 176.094 -0.038 0.000 1.049 76 V CA 1.843 64.112 62.300 -0.052 0.000 1.024 76 V CB -0.512 31.285 31.823 -0.044 0.000 0.648 76 V HN 0.407 nan 8.190 nan 0.000 0.447 77 D N 0.177 120.555 120.400 -0.037 0.000 2.149 77 D HA -0.173 4.471 4.640 0.007 0.000 0.198 77 D C 2.108 178.391 176.300 -0.028 0.000 0.990 77 D CA 1.330 55.311 54.000 -0.030 0.000 0.839 77 D CB -0.169 40.613 40.800 -0.029 0.000 0.948 77 D HN 0.575 nan 8.370 nan 0.000 0.460 78 E N -0.630 119.551 120.200 -0.032 0.000 2.502 78 E HA 0.178 4.532 4.350 0.007 0.000 0.194 78 E C 1.130 177.714 176.600 -0.028 0.000 1.062 78 E CA 0.344 56.726 56.400 -0.029 0.000 0.867 78 E CB 0.263 29.943 29.700 -0.034 0.000 0.888 78 E HN 0.277 nan 8.360 nan 0.000 0.510 79 G N 1.873 110.656 108.800 -0.028 0.000 2.143 79 G HA2 -0.347 3.617 3.960 0.007 0.000 0.248 79 G HA3 -0.347 3.617 3.960 0.007 0.000 0.248 79 G C 0.769 175.656 174.900 -0.022 0.000 0.991 79 G CA 0.674 45.763 45.100 -0.020 0.000 0.689 79 G HN 0.268 nan 8.290 nan 0.000 0.522 80 K N -1.382 118.989 120.400 -0.047 0.000 2.379 80 K HA 0.479 4.803 4.320 0.007 0.000 0.194 80 K C 0.476 177.002 176.600 -0.123 0.000 1.031 80 K CA 0.351 56.596 56.287 -0.070 0.000 1.037 80 K CB 0.606 33.049 32.500 -0.095 0.000 0.824 80 K HN 0.378 nan 8.250 nan 0.000 0.516 81 L N 0.318 121.471 121.223 -0.117 0.000 2.434 81 L HA 0.396 4.740 4.340 0.007 0.000 0.260 81 L C -2.113 174.739 176.870 -0.030 0.000 0.983 81 L CA -0.585 54.143 54.840 -0.187 0.000 0.820 81 L CB 2.223 44.125 42.059 -0.262 0.000 1.361 81 L HN -0.176 nan 8.230 nan 0.000 0.410 82 D N 3.670 124.120 120.400 0.084 0.000 2.408 82 D HA 0.296 4.940 4.640 0.007 0.000 0.243 82 D C 0.862 177.210 176.300 0.082 0.000 1.075 82 D CA -0.323 53.729 54.000 0.087 0.000 0.832 82 D CB 1.718 42.587 40.800 0.116 0.000 1.162 82 D HN 0.691 nan 8.370 nan 0.000 0.515 83 L N 2.209 123.450 121.223 0.030 0.000 2.191 83 L HA -0.104 4.240 4.340 0.007 0.000 0.212 83 L C 1.170 178.061 176.870 0.035 0.000 1.103 83 L CA 0.940 55.792 54.840 0.020 0.000 0.769 83 L CB 0.015 42.075 42.059 0.001 0.000 0.908 83 L HN 0.388 nan 8.230 nan 0.000 0.438 84 D N 0.081 120.503 120.400 0.037 0.000 2.339 84 D HA 0.153 4.798 4.640 0.007 0.000 0.217 84 D C 0.862 177.179 176.300 0.028 0.000 1.050 84 D CA 0.194 54.211 54.000 0.028 0.000 0.856 84 D CB 0.378 41.187 40.800 0.016 0.000 0.922 84 D HN 0.191 nan 8.370 nan 0.000 0.518 85 A N 0.648 123.502 122.820 0.057 0.000 2.332 85 A HA 0.354 4.678 4.320 0.007 0.000 0.258 85 A C 0.694 178.285 177.584 0.011 0.000 1.087 85 A CA -0.285 51.760 52.037 0.014 0.000 0.802 85 A CB 0.587 19.593 19.000 0.009 0.000 1.042 85 A HN -0.003 nan 8.150 nan 0.000 0.489 86 S N 0.227 115.890 115.700 -0.061 0.000 2.562 86 S HA 0.151 4.625 4.470 0.007 0.000 0.281 86 S C 1.611 176.193 174.600 -0.030 0.000 1.333 86 S CA -0.491 57.680 58.200 -0.048 0.000 1.052 86 S CB 1.197 64.353 63.200 -0.073 0.000 0.884 86 S HN 0.526 nan 8.310 nan 0.000 0.506 87 V N 2.909 122.835 119.914 0.020 0.000 2.332 87 V HA -0.202 3.922 4.120 0.007 0.000 0.248 87 V C 2.024 178.133 176.094 0.025 0.000 1.055 87 V CA 1.743 64.081 62.300 0.063 0.000 1.038 87 V CB -0.679 31.156 31.823 0.019 0.000 0.651 87 V HN 0.704 nan 8.190 nan 0.000 0.450 88 N N -0.171 118.513 118.700 -0.027 0.000 2.443 88 N HA -0.122 4.622 4.740 0.007 0.000 0.184 88 N C 1.808 177.255 175.510 -0.105 0.000 1.037 88 N CA 1.485 54.508 53.050 -0.046 0.000 0.896 88 N CB -0.424 38.039 38.487 -0.040 0.000 0.959 88 N HN 0.465 nan 8.380 nan 0.000 0.442 89 T N -0.169 114.260 114.554 -0.209 0.000 2.788 89 T HA -0.088 4.266 4.350 0.007 0.000 0.268 89 T C 1.194 175.642 174.700 -0.420 0.000 1.044 89 T CA 1.111 62.980 62.100 -0.385 0.000 1.139 89 T CB -0.156 68.350 68.868 -0.602 0.000 0.867 89 T HN 0.312 nan 8.240 nan 0.000 0.454 90 Y N 0.062 120.337 120.300 -0.042 0.000 2.476 90 Y HA 0.421 4.975 4.550 0.007 0.000 0.283 90 Y C 0.925 176.795 175.900 -0.049 0.000 1.109 90 Y CA 0.009 58.079 58.100 -0.049 0.000 1.246 90 Y CB 0.211 38.634 38.460 -0.062 0.000 1.068 90 Y HN 0.051 nan 8.280 nan 0.000 0.552 91 L N 1.818 123.090 121.223 0.083 0.000 2.495 91 L HA 0.396 4.740 4.340 0.007 0.000 0.248 91 L C -2.749 174.124 176.870 0.006 0.000 1.229 91 L CA -1.892 52.969 54.840 0.036 0.000 0.942 91 L CB 1.155 43.230 42.059 0.025 0.000 1.242 91 L HN -0.254 nan 8.230 nan 0.000 0.484 92 P HA 0.040 nan 4.420 nan 0.000 0.261 92 P C 1.011 178.306 177.300 -0.008 0.000 1.183 92 P CA 0.832 63.922 63.100 -0.017 0.000 0.761 92 P CB 0.811 32.500 31.700 -0.018 0.000 0.785 93 G N 2.406 111.199 108.800 -0.011 0.000 2.153 93 G HA2 -0.319 3.645 3.960 0.007 0.000 0.252 93 G HA3 -0.319 3.645 3.960 0.007 0.000 0.252 93 G C 0.651 175.552 174.900 0.001 0.000 0.994 93 G CA 0.317 45.414 45.100 -0.005 0.000 0.698 93 G HN 0.542 nan 8.290 nan 0.000 0.521 94 L N -0.525 120.699 121.223 0.002 0.000 2.023 94 L HA 0.439 4.783 4.340 0.007 0.000 0.205 94 L C 1.533 178.410 176.870 0.011 0.000 1.073 94 L CA 1.614 56.459 54.840 0.008 0.000 0.745 94 L CB -0.060 42.003 42.059 0.006 0.000 0.900 94 L HN 0.368 nan 8.230 nan 0.000 0.435 95 L N -0.512 120.715 121.223 0.007 0.000 2.334 95 L HA 0.314 4.658 4.340 0.007 0.000 0.272 95 L C -1.495 175.380 176.870 0.009 0.000 1.020 95 L CA -1.712 53.136 54.840 0.012 0.000 0.812 95 L CB 0.728 42.794 42.059 0.010 0.000 1.264 95 L HN -0.141 nan 8.230 nan 0.000 0.439 96 P HA -0.029 nan 4.420 nan 0.000 0.233 96 P C -0.519 176.785 177.300 0.007 0.000 1.167 96 P CA 0.872 63.978 63.100 0.010 0.000 0.770 96 P CB 0.213 31.922 31.700 0.015 0.000 0.837 97 D N -0.760 119.644 120.400 0.007 0.000 2.593 97 D HA 0.077 4.721 4.640 0.007 0.000 0.251 97 D C 0.209 176.508 176.300 -0.002 0.000 1.140 97 D CA -0.364 53.638 54.000 0.004 0.000 0.855 97 D CB 0.920 41.726 40.800 0.010 0.000 1.267 97 D HN -0.282 nan 8.370 nan 0.000 0.532 98 D N 2.260 122.655 120.400 -0.009 0.000 2.348 98 D HA -0.028 4.616 4.640 0.007 0.000 0.216 98 D C 1.473 177.763 176.300 -0.017 0.000 0.970 98 D CA 0.513 54.502 54.000 -0.019 0.000 0.889 98 D CB 0.337 41.122 40.800 -0.025 0.000 0.912 98 D HN 0.417 nan 8.370 nan 0.000 0.524 99 R N -0.033 120.463 120.500 -0.007 0.000 2.276 99 R HA 0.149 4.493 4.340 0.007 0.000 0.203 99 R C 0.678 176.979 176.300 0.002 0.000 1.017 99 R CA 0.076 56.174 56.100 -0.003 0.000 1.010 99 R CB 0.303 30.605 30.300 0.003 0.000 0.900 99 R HN 0.159 nan 8.270 nan 0.000 0.469 100 I N 2.418 122.990 120.570 0.002 0.000 2.517 100 I HA -0.030 4.144 4.170 0.007 0.000 0.285 100 I C 0.889 177.007 176.117 0.002 0.000 1.106 100 I CA 0.113 61.416 61.300 0.005 0.000 1.402 100 I CB 0.847 38.851 38.000 0.006 0.000 1.399 100 I HN 0.105 nan 8.210 nan 0.000 0.535 101 T N 2.216 116.774 114.554 0.006 0.000 2.936 101 T HA 0.326 4.680 4.350 0.007 0.000 0.282 101 T C 1.149 175.852 174.700 0.005 0.000 1.003 101 T CA -0.891 61.216 62.100 0.012 0.000 1.005 101 T CB 1.925 70.803 68.868 0.017 0.000 1.097 101 T HN 0.222 nan 8.240 nan 0.000 0.532 102 V N 1.022 120.949 119.914 0.022 0.000 2.332 102 V HA -0.131 3.993 4.120 0.007 0.000 0.248 102 V C 3.013 179.086 176.094 -0.035 0.000 1.055 102 V CA 2.069 64.361 62.300 -0.014 0.000 1.038 102 V CB -0.989 30.840 31.823 0.009 0.000 0.651 102 V HN 0.917 nan 8.190 nan 0.000 0.450 103 R N -0.309 120.189 120.500 -0.004 0.000 2.091 103 R HA -0.222 4.122 4.340 0.007 0.000 0.238 103 R C 2.441 178.754 176.300 0.022 0.000 1.136 103 R CA 1.982 58.088 56.100 0.010 0.000 0.959 103 R CB -0.186 30.127 30.300 0.021 0.000 0.856 103 R HN 0.617 nan 8.270 nan 0.000 0.437 104 Q N -0.560 119.251 119.800 0.017 0.000 2.084 104 Q HA -0.125 4.219 4.340 0.007 0.000 0.202 104 Q C 2.163 178.158 176.000 -0.008 0.000 0.978 104 Q CA 1.625 57.445 55.803 0.028 0.000 0.844 104 Q CB 0.043 28.796 28.738 0.025 0.000 0.898 104 Q HN 0.189 nan 8.270 nan 0.000 0.426 105 V N 0.822 120.696 119.914 -0.066 0.000 2.343 105 V HA -0.268 3.856 4.120 0.007 0.000 0.247 105 V C 2.110 178.046 176.094 -0.264 0.000 1.051 105 V CA 1.715 63.919 62.300 -0.160 0.000 1.036 105 V CB -0.380 31.331 31.823 -0.186 0.000 0.654 105 V HN 0.434 nan 8.190 nan 0.000 0.451 106 M N 0.425 119.911 119.600 -0.190 0.000 2.296 106 M HA -0.091 4.393 4.480 0.007 0.000 0.265 106 M C 1.828 178.267 176.300 0.233 0.000 1.064 106 M CA 1.830 57.084 55.300 -0.077 0.000 1.109 106 M CB -0.314 32.299 32.600 0.021 0.000 1.396 106 M HN 0.535 nan 8.290 nan 0.000 0.430 107 S N -2.400 113.407 115.700 0.178 0.000 2.554 107 S HA 0.092 4.566 4.470 0.007 0.000 0.226 107 S C 0.235 175.029 174.600 0.324 0.000 0.980 107 S CA -0.483 57.948 58.200 0.386 0.000 0.939 107 S CB -0.292 63.102 63.200 0.323 0.000 0.832 107 S HN 0.487 nan 8.310 nan 0.000 0.486 108 H N 1.212 120.382 119.070 0.166 0.000 2.770 108 H HA -0.099 4.461 4.556 0.007 0.000 0.309 108 H C 0.241 175.551 175.328 -0.030 0.000 1.206 108 H CA 0.999 57.026 56.048 -0.034 0.000 1.147 108 H CB -1.545 28.025 29.762 -0.320 0.000 1.422 108 H HN 0.604 nan 8.280 nan 0.000 0.420 109 R N -0.100 120.470 120.500 0.117 0.000 2.577 109 R HA 0.105 4.449 4.340 0.007 0.000 0.344 109 R C 1.681 178.016 176.300 0.059 0.000 1.037 109 R CA 0.704 56.867 56.100 0.104 0.000 1.102 109 R CB 0.605 30.987 30.300 0.137 0.000 1.313 109 R HN 0.310 nan 8.270 nan 0.000 0.561 110 S N -0.719 115.002 115.700 0.035 0.000 2.470 110 S HA 0.045 4.519 4.470 0.007 0.000 0.225 110 S C 1.609 176.228 174.600 0.031 0.000 1.006 110 S CA 0.735 58.950 58.200 0.024 0.000 0.934 110 S CB 0.309 63.513 63.200 0.005 0.000 0.778 110 S HN 0.442 nan 8.310 nan 0.000 0.517 111 G N 0.938 109.756 108.800 0.030 0.000 2.179 111 G HA2 -0.228 3.736 3.960 0.007 0.000 0.260 111 G HA3 -0.228 3.736 3.960 0.007 0.000 0.260 111 G C -0.015 174.919 174.900 0.057 0.000 0.977 111 G CA 0.219 45.343 45.100 0.040 0.000 0.641 111 G HN 0.549 nan 8.290 nan 0.000 0.533 112 L N 0.628 121.883 121.223 0.052 0.000 2.462 112 L HA 0.330 4.674 4.340 0.007 0.000 0.272 112 L C 1.114 178.042 176.870 0.098 0.000 1.166 112 L CA -0.928 53.964 54.840 0.088 0.000 0.880 112 L CB 0.316 42.419 42.059 0.074 0.000 1.142 112 L HN 0.274 nan 8.230 nan 0.000 0.473 113 Y N 3.334 123.642 120.300 0.014 0.000 2.597 113 Y HA -0.070 4.484 4.550 0.007 0.000 0.336 113 Y C 0.534 176.405 175.900 -0.047 0.000 1.216 113 Y CA -0.116 57.960 58.100 -0.039 0.000 1.463 113 Y CB 0.533 38.964 38.460 -0.048 0.000 1.303 113 Y HN 0.495 nan 8.280 nan 0.000 0.576 114 D N 5.255 125.219 120.400 -0.726 0.000 2.365 114 D HA -0.029 4.615 4.640 0.007 0.000 0.237 114 D C 0.420 176.349 176.300 -0.619 0.000 1.190 114 D CA -0.217 53.436 54.000 -0.578 0.000 0.867 114 D CB 0.120 40.604 40.800 -0.526 0.000 1.050 114 D HN 0.661 nan 8.370 nan 0.000 0.491 115 Y N 1.587 121.830 120.300 -0.095 0.000 2.384 115 Y HA -0.177 4.377 4.550 0.006 0.000 0.289 115 Y C 2.060 177.913 175.900 -0.078 0.000 1.152 115 Y CA 1.368 59.481 58.100 0.021 0.000 1.258 115 Y CB -1.175 37.315 38.460 0.050 0.000 0.979 115 Y HN 0.303 nan 8.280 nan 0.000 0.549 116 T N -2.245 111.941 114.554 -0.615 0.000 2.962 116 T HA -0.166 4.188 4.350 0.007 0.000 0.270 116 T C 1.430 176.013 174.700 -0.194 0.000 1.088 116 T CA 1.344 63.244 62.100 -0.334 0.000 1.127 116 T CB -0.824 67.983 68.868 -0.102 0.000 0.883 116 T HN 0.639 nan 8.240 nan 0.000 0.493 117 N N 1.237 119.809 118.700 -0.213 0.000 2.289 117 N HA -0.116 4.628 4.740 0.007 0.000 0.184 117 N C 1.128 176.618 175.510 -0.033 0.000 1.016 117 N CA 1.325 54.303 53.050 -0.120 0.000 0.872 117 N CB -0.101 38.255 38.487 -0.220 0.000 0.973 117 N HN 0.460 nan 8.380 nan 0.000 0.433 118 D N 0.635 121.032 120.400 -0.005 0.000 2.149 118 D HA 0.022 4.666 4.640 0.007 0.000 0.206 118 D C 2.009 178.249 176.300 -0.099 0.000 0.967 118 D CA 0.683 54.710 54.000 0.044 0.000 0.848 118 D CB -0.073 40.821 40.800 0.155 0.000 0.998 118 D HN 0.171 nan 8.370 nan 0.000 0.474 119 M N -0.433 118.997 119.600 -0.284 0.000 2.117 119 M HA -0.102 4.382 4.480 0.007 0.000 0.262 119 M C 0.435 176.321 176.300 -0.690 0.000 1.065 119 M CA 1.245 56.165 55.300 -0.634 0.000 1.114 119 M CB -0.013 31.850 32.600 -1.227 0.000 1.361 119 M HN -0.067 nan 8.290 nan 0.000 0.408 120 F N -0.813 119.090 119.950 -0.078 0.000 2.923 120 F HA 0.399 4.930 4.527 0.007 0.000 0.314 120 F C 1.508 177.285 175.800 -0.039 0.000 1.196 120 F CA -0.548 57.401 58.000 -0.085 0.000 1.320 120 F CB -1.306 37.596 39.000 -0.164 0.000 0.953 120 F HN -0.022 nan 8.300 nan 0.000 0.505 121 A N -0.467 122.397 122.820 0.074 0.000 1.940 121 A HA -0.121 4.203 4.320 0.007 0.000 0.219 121 A C 1.120 178.749 177.584 0.076 0.000 1.176 121 A CA 1.175 53.250 52.037 0.064 0.000 0.631 121 A CB -0.323 18.704 19.000 0.045 0.000 0.814 121 A HN 0.448 nan 8.150 nan 0.000 0.446 122 Q N -0.840 119.013 119.800 0.089 0.000 2.333 122 Q HA 0.373 4.717 4.340 0.007 0.000 0.268 122 Q C 0.382 176.457 176.000 0.125 0.000 1.007 122 Q CA -0.221 55.634 55.803 0.086 0.000 0.810 122 Q CB 1.675 30.455 28.738 0.071 0.000 1.264 122 Q HN 0.334 nan 8.270 nan 0.000 0.452 123 T N 0.778 115.390 114.554 0.096 0.000 2.555 123 T HA -0.170 4.184 4.350 0.007 0.000 0.264 123 T C 1.756 176.525 174.700 0.116 0.000 1.083 123 T CA 1.596 63.743 62.100 0.079 0.000 1.179 123 T CB -0.022 68.848 68.868 0.004 0.000 0.863 123 T HN 0.352 nan 8.240 nan 0.000 0.412 124 V N 2.403 122.376 119.914 0.099 0.000 2.307 124 V HA -0.085 4.039 4.120 0.007 0.000 0.245 124 V C -0.512 175.697 176.094 0.191 0.000 1.045 124 V CA 1.651 64.040 62.300 0.149 0.000 1.024 124 V CB -1.581 30.303 31.823 0.102 0.000 0.651 124 V HN 0.370 nan 8.190 nan 0.000 0.449 125 P HA -0.127 nan 4.420 nan 0.000 0.215 125 P C 1.718 179.103 177.300 0.142 0.000 1.153 125 P CA 1.894 65.063 63.100 0.115 0.000 0.853 125 P CB -0.319 31.431 31.700 0.082 0.000 0.788 126 G N -0.980 107.941 108.800 0.202 0.000 2.418 126 G HA2 -0.285 3.679 3.960 0.007 0.000 0.217 126 G HA3 -0.285 3.679 3.960 0.007 0.000 0.217 126 G C 1.397 176.534 174.900 0.394 0.000 1.158 126 G CA 0.352 45.616 45.100 0.274 0.000 0.771 126 G HN 0.190 nan 8.290 nan 0.000 0.545 127 F N 1.531 121.608 119.950 0.210 0.000 2.102 127 F HA -0.051 4.480 4.527 0.006 0.000 0.298 127 F C 2.459 178.341 175.800 0.136 0.000 1.105 127 F CA 2.070 60.149 58.000 0.131 0.000 1.239 127 F CB -0.340 38.665 39.000 0.009 0.000 0.991 127 F HN 0.304 nan 8.300 nan 0.000 0.474 128 E N -0.428 119.745 120.200 -0.045 0.000 2.153 128 E HA -0.175 4.179 4.350 0.007 0.000 0.194 128 E C 2.144 178.675 176.600 -0.115 0.000 0.988 128 E CA 1.324 57.621 56.400 -0.172 0.000 0.811 128 E CB -0.143 29.552 29.700 -0.009 0.000 0.746 128 E HN 0.448 nan 8.360 nan 0.000 0.466 129 S N -0.091 115.603 115.700 -0.011 0.000 2.406 129 S HA -0.120 4.354 4.470 0.007 0.000 0.228 129 S C 1.941 176.568 174.600 0.044 0.000 1.020 129 S CA 1.192 59.403 58.200 0.018 0.000 0.965 129 S CB 0.307 63.535 63.200 0.048 0.000 0.798 129 S HN 0.439 nan 8.310 nan 0.000 0.488 130 V N 1.039 121.007 119.914 0.090 0.000 3.661 130 V HA 0.207 4.331 4.120 0.007 0.000 0.271 130 V C 1.933 178.127 176.094 0.166 0.000 1.315 130 V CA 0.286 62.722 62.300 0.227 0.000 1.072 130 V CB -0.533 31.553 31.823 0.439 0.000 0.830 130 V HN 0.428 nan 8.190 nan 0.000 0.443 131 R N 3.401 123.849 120.500 -0.088 0.000 2.117 131 R HA -0.162 4.182 4.340 0.007 0.000 0.243 131 R C 1.398 177.674 176.300 -0.040 0.000 1.143 131 R CA 2.357 58.358 56.100 -0.163 0.000 0.968 131 R CB -0.961 28.892 30.300 -0.746 0.000 0.863 131 R HN 0.707 nan 8.270 nan 0.000 0.444 132 N N 0.462 119.119 118.700 -0.071 0.000 2.238 132 N HA 0.106 4.850 4.740 0.007 0.000 0.222 132 N C -0.707 174.752 175.510 -0.086 0.000 1.133 132 N CA -0.248 52.762 53.050 -0.065 0.000 0.854 132 N CB 0.493 38.934 38.487 -0.077 0.000 1.041 132 N HN 0.177 nan 8.380 nan 0.000 0.510 133 K N 0.152 120.498 120.400 -0.088 0.000 2.098 133 K HA 0.513 4.837 4.320 0.007 0.000 0.258 133 K C -0.823 175.611 176.600 -0.275 0.000 0.973 133 K CA -0.817 55.318 56.287 -0.254 0.000 0.898 133 K CB 2.492 34.716 32.500 -0.460 0.000 1.057 133 K HN -0.175 nan 8.250 nan 0.000 0.447 134 V N 3.532 123.218 119.914 -0.379 0.000 2.444 134 V HA 0.405 4.529 4.120 0.007 0.000 0.294 134 V C -0.981 174.912 176.094 -0.336 0.000 1.022 134 V CA -0.756 61.404 62.300 -0.234 0.000 0.850 134 V CB 0.690 32.415 31.823 -0.163 0.000 0.992 134 V HN 0.538 nan 8.190 nan 0.000 0.426 135 F N 2.035 122.028 119.950 0.072 0.000 2.507 135 F HA 0.649 5.180 4.527 0.007 0.000 0.327 135 F C 0.836 176.619 175.800 -0.028 0.000 1.068 135 F CA -0.511 57.503 58.000 0.024 0.000 0.965 135 F CB 2.138 41.156 39.000 0.030 0.000 1.192 135 F HN 0.533 nan 8.300 nan 0.000 0.476 136 S N 0.742 116.532 115.700 0.150 0.000 2.652 136 S HA 0.257 4.731 4.470 0.007 0.000 0.270 136 S C 0.611 175.218 174.600 0.011 0.000 1.243 136 S CA -0.483 57.724 58.200 0.012 0.000 0.999 136 S CB 0.547 63.775 63.200 0.047 0.000 0.973 136 S HN 0.529 nan 8.310 nan 0.000 0.544 137 Y N 0.485 120.822 120.300 0.061 0.000 2.165 137 Y HA -0.125 4.429 4.550 0.006 0.000 0.286 137 Y C 2.947 178.843 175.900 -0.006 0.000 1.155 137 Y CA 1.851 59.960 58.100 0.015 0.000 1.164 137 Y CB -0.928 37.537 38.460 0.008 0.000 0.978 137 Y HN 0.753 nan 8.280 nan 0.000 0.513 138 Q N 0.676 120.582 119.800 0.177 0.000 2.096 138 Q HA -0.179 4.165 4.340 0.007 0.000 0.204 138 Q C 1.577 177.609 176.000 0.054 0.000 0.982 138 Q CA 2.058 57.919 55.803 0.095 0.000 0.850 138 Q CB -0.356 28.431 28.738 0.082 0.000 0.901 138 Q HN 0.371 nan 8.270 nan 0.000 0.422 139 D N -0.266 120.173 120.400 0.064 0.000 2.116 139 D HA -0.176 4.468 4.640 0.007 0.000 0.193 139 D C 1.865 178.120 176.300 -0.075 0.000 0.998 139 D CA 1.383 55.417 54.000 0.057 0.000 0.836 139 D CB -0.202 40.718 40.800 0.200 0.000 0.951 139 D HN 0.335 nan 8.370 nan 0.000 0.449 140 L N 0.258 121.370 121.223 -0.184 0.000 2.056 140 L HA -0.076 4.268 4.340 0.007 0.000 0.207 140 L C 2.567 179.248 176.870 -0.314 0.000 1.078 140 L CA 0.567 55.099 54.840 -0.513 0.000 0.749 140 L CB -0.291 41.386 42.059 -0.638 0.000 0.901 140 L HN -0.003 nan 8.230 nan 0.000 0.433 141 I N -0.461 120.050 120.570 -0.097 0.000 2.226 141 I HA -0.263 3.911 4.170 0.007 0.000 0.245 141 I C 2.515 178.646 176.117 0.023 0.000 1.100 141 I CA 1.396 62.698 61.300 0.004 0.000 1.374 141 I CB -0.511 37.510 38.000 0.034 0.000 1.057 141 I HN 0.229 nan 8.210 nan 0.000 0.413 142 T N 1.337 115.896 114.554 0.008 0.000 2.759 142 T HA -0.134 4.220 4.350 0.007 0.000 0.269 142 T C 1.959 176.681 174.700 0.036 0.000 1.042 142 T CA 1.215 63.329 62.100 0.023 0.000 1.140 142 T CB -0.262 68.618 68.868 0.020 0.000 0.864 142 T HN 0.246 nan 8.240 nan 0.000 0.455 143 L N 0.687 121.919 121.223 0.015 0.000 2.042 143 L HA -0.135 4.209 4.340 0.007 0.000 0.210 143 L C 2.875 179.872 176.870 0.212 0.000 1.076 143 L CA 1.319 56.204 54.840 0.075 0.000 0.749 143 L CB -0.659 41.399 42.059 -0.002 0.000 0.893 143 L HN 0.306 nan 8.230 nan 0.000 0.432 144 S N 0.226 116.068 115.700 0.236 0.000 2.356 144 S HA -0.135 4.339 4.470 0.007 0.000 0.223 144 S C 1.915 176.672 174.600 0.262 0.000 1.032 144 S CA 1.089 59.502 58.200 0.355 0.000 1.005 144 S CB -0.209 63.183 63.200 0.319 0.000 0.867 144 S HN 0.344 nan 8.310 nan 0.000 0.449 145 L N 0.737 122.051 121.223 0.151 0.000 2.456 145 L HA 0.030 4.375 4.340 0.007 0.000 0.224 145 L C 2.321 179.213 176.870 0.038 0.000 1.148 145 L CA 0.771 55.663 54.840 0.088 0.000 0.825 145 L CB -0.385 41.709 42.059 0.059 0.000 0.937 145 L HN 0.301 nan 8.230 nan 0.000 0.450 146 K N -1.057 119.355 120.400 0.021 0.000 2.362 146 K HA -0.029 4.295 4.320 0.007 0.000 0.200 146 K C 0.431 176.863 176.600 -0.279 0.000 1.046 146 K CA 0.604 56.823 56.287 -0.113 0.000 0.952 146 K CB 0.011 32.425 32.500 -0.144 0.000 0.753 146 K HN 0.402 nan 8.250 nan 0.000 0.466 147 H N -0.915 118.047 119.070 -0.179 0.000 2.567 147 H HA 0.244 4.804 4.556 0.007 0.000 0.345 147 H C 0.428 175.680 175.328 -0.127 0.000 1.169 147 H CA -0.681 55.197 56.048 -0.283 0.000 1.227 147 H CB 1.585 30.893 29.762 -0.757 0.000 1.607 147 H HN 0.109 nan 8.280 nan 0.000 0.534 148 G N 0.422 109.236 108.800 0.023 0.000 2.616 148 G HA2 0.337 4.301 3.960 0.007 0.000 0.268 148 G HA3 0.337 4.301 3.960 0.007 0.000 0.268 148 G C 0.301 175.254 174.900 0.090 0.000 1.213 148 G CA -0.426 44.700 45.100 0.043 0.000 0.926 148 G HN 0.490 nan 8.290 nan 0.000 0.523 149 V N -1.820 118.141 119.914 0.079 0.000 3.051 149 V HA 0.441 4.565 4.120 0.007 0.000 0.306 149 V C 1.371 177.520 176.094 0.093 0.000 1.083 149 V CA 0.596 62.952 62.300 0.092 0.000 1.104 149 V CB 0.999 32.862 31.823 0.065 0.000 1.027 149 V HN 0.949 nan 8.190 nan 0.000 0.483 150 T N -1.362 113.248 114.554 0.095 0.000 3.044 150 T HA 0.214 4.568 4.350 0.007 0.000 0.250 150 T C 0.501 175.237 174.700 0.060 0.000 1.081 150 T CA 0.401 62.552 62.100 0.085 0.000 1.040 150 T CB -0.719 68.200 68.868 0.085 0.000 0.962 150 T HN 1.084 nan 8.240 nan 0.000 0.506 151 N N -0.060 118.671 118.700 0.053 0.000 2.961 151 N HA 0.443 5.187 4.740 0.007 0.000 0.245 151 N C -1.218 174.318 175.510 0.043 0.000 1.404 151 N CA -0.820 52.258 53.050 0.047 0.000 0.880 151 N CB 1.372 39.887 38.487 0.047 0.000 1.461 151 N HN 0.159 nan 8.380 nan 0.000 0.510 152 A N 0.355 123.199 122.820 0.040 0.000 2.425 152 A HA 0.426 4.750 4.320 0.007 0.000 0.242 152 A C -2.249 175.358 177.584 0.038 0.000 1.077 152 A CA -0.794 51.265 52.037 0.036 0.000 0.781 152 A CB -0.800 18.219 19.000 0.033 0.000 1.020 152 A HN 0.528 nan 8.150 nan 0.000 0.494 153 P HA 0.206 nan 4.420 nan 0.000 0.260 153 P C 0.979 178.303 177.300 0.040 0.000 1.185 153 P CA 1.921 65.041 63.100 0.033 0.000 0.763 153 P CB 0.390 32.105 31.700 0.025 0.000 0.776 154 G N 3.352 112.181 108.800 0.049 0.000 2.184 154 G HA2 -0.367 3.597 3.960 0.007 0.000 0.264 154 G HA3 -0.367 3.597 3.960 0.007 0.000 0.264 154 G C 1.181 176.125 174.900 0.073 0.000 0.975 154 G CA 0.431 45.568 45.100 0.063 0.000 0.642 154 G HN 0.655 nan 8.290 nan 0.000 0.536 155 A N -0.625 122.235 122.820 0.066 0.000 1.969 155 A HA 0.647 4.971 4.320 0.007 0.000 0.218 155 A C 1.488 179.124 177.584 0.086 0.000 1.169 155 A CA 2.460 54.538 52.037 0.068 0.000 0.635 155 A CB -0.153 18.881 19.000 0.056 0.000 0.810 155 A HN 2.409 nan 8.150 nan 0.000 0.445 156 A N -2.931 119.950 122.820 0.102 0.000 2.601 156 A HA 0.506 4.830 4.320 0.007 0.000 0.291 156 A C -1.134 176.556 177.584 0.175 0.000 1.075 156 A CA -0.539 51.580 52.037 0.137 0.000 0.671 156 A CB 0.039 19.104 19.000 0.108 0.000 1.277 156 A HN 0.724 nan 8.150 nan 0.000 0.417 157 Y N 1.248 121.601 120.300 0.089 0.000 2.335 157 Y HA 0.557 5.111 4.550 0.007 0.000 0.331 157 Y C 0.431 176.373 175.900 0.070 0.000 1.094 157 Y CA 0.869 59.028 58.100 0.099 0.000 1.253 157 Y CB 1.018 39.545 38.460 0.112 0.000 1.203 157 Y HN 0.873 nan 8.280 nan 0.000 0.508 158 S N 6.908 122.280 115.700 -0.546 0.000 2.737 158 S HA 0.181 4.655 4.470 0.007 0.000 0.269 158 S C -1.603 172.613 174.600 -0.639 0.000 1.150 158 S CA -0.636 57.288 58.200 -0.460 0.000 1.077 158 S CB -0.180 62.915 63.200 -0.175 0.000 1.075 158 S HN 0.677 nan 8.310 nan 0.000 0.476 159 Y N 4.380 124.116 120.300 -0.939 0.000 2.632 159 Y HA 0.453 5.007 4.550 0.006 0.000 0.329 159 Y C 0.134 175.743 175.900 -0.485 0.000 1.174 159 Y CA 0.908 58.462 58.100 -0.910 0.000 1.469 159 Y CB 0.546 38.648 38.460 -0.596 0.000 1.242 159 Y HN 0.584 nan 8.280 nan 0.000 0.540 160 S N 5.849 120.982 115.700 -0.945 0.000 2.668 160 S HA 0.274 4.748 4.470 0.007 0.000 0.277 160 S C 0.141 174.499 174.600 -0.402 0.000 1.170 160 S CA -0.945 56.931 58.200 -0.541 0.000 0.994 160 S CB 0.597 63.667 63.200 -0.217 0.000 1.051 160 S HN 0.906 nan 8.310 nan 0.000 0.484 161 N N 2.711 121.171 118.700 -0.401 0.000 2.272 161 N HA -0.098 4.646 4.740 0.007 0.000 0.185 161 N C 1.407 177.021 175.510 0.172 0.000 1.014 161 N CA 1.748 54.751 53.050 -0.078 0.000 0.870 161 N CB -0.293 38.144 38.487 -0.084 0.000 0.975 161 N HN 0.720 nan 8.380 nan 0.000 0.433 162 T N 0.978 115.624 114.554 0.153 0.000 2.737 162 T HA -0.123 4.231 4.350 0.007 0.000 0.269 162 T C 1.593 176.389 174.700 0.159 0.000 1.040 162 T CA 1.230 63.514 62.100 0.307 0.000 1.142 162 T CB -0.376 68.639 68.868 0.245 0.000 0.861 162 T HN 0.438 nan 8.240 nan 0.000 0.456 163 N N 0.264 119.026 118.700 0.103 0.000 2.104 163 N HA -0.055 4.689 4.740 0.007 0.000 0.190 163 N C 1.225 176.620 175.510 -0.193 0.000 1.024 163 N CA 1.115 54.136 53.050 -0.049 0.000 0.853 163 N CB -0.244 38.192 38.487 -0.086 0.000 1.008 163 N HN 0.313 nan 8.380 nan 0.000 0.424 164 F N -0.257 119.716 119.950 0.039 0.000 2.789 164 F HA 0.113 4.644 4.527 0.006 0.000 0.300 164 F C 1.789 177.629 175.800 0.066 0.000 1.132 164 F CA 0.037 58.070 58.000 0.055 0.000 1.404 164 F CB 0.097 39.157 39.000 0.102 0.000 1.114 164 F HN -0.136 nan 8.300 nan 0.000 0.584 165 V N -1.032 118.997 119.914 0.192 0.000 2.323 165 V HA -0.205 3.919 4.120 0.007 0.000 0.244 165 V C 2.275 178.332 176.094 -0.063 0.000 1.041 165 V CA 1.337 63.736 62.300 0.165 0.000 1.025 165 V CB -0.529 31.437 31.823 0.239 0.000 0.656 165 V HN 0.100 nan 8.190 nan 0.000 0.451 166 V N 0.632 120.503 119.914 -0.072 0.000 2.324 166 V HA -0.323 3.801 4.120 0.007 0.000 0.250 166 V C 2.725 178.669 176.094 -0.251 0.000 1.060 166 V CA 2.193 64.400 62.300 -0.154 0.000 1.042 166 V CB -1.194 30.557 31.823 -0.120 0.000 0.650 166 V HN 0.571 nan 8.190 nan 0.000 0.450 167 A N 0.384 123.031 122.820 -0.289 0.000 1.902 167 A HA -0.102 4.222 4.320 0.007 0.000 0.217 167 A C 2.439 179.859 177.584 -0.274 0.000 1.181 167 A CA 1.968 53.822 52.037 -0.305 0.000 0.623 167 A CB -1.220 17.549 19.000 -0.385 0.000 0.818 167 A HN 0.538 nan 8.150 nan 0.000 0.443 168 G N -0.815 107.798 108.800 -0.311 0.000 2.421 168 G HA2 -0.274 3.690 3.960 0.007 0.000 0.216 168 G HA3 -0.274 3.690 3.960 0.007 0.000 0.216 168 G C 1.666 176.103 174.900 -0.771 0.000 1.171 168 G CA 1.228 46.034 45.100 -0.489 0.000 0.775 168 G HN 0.468 nan 8.290 nan 0.000 0.543 169 M N -0.209 118.845 119.600 -0.910 0.000 2.117 169 M HA 0.046 4.530 4.480 0.007 0.000 0.262 169 M C 2.537 178.640 176.300 -0.329 0.000 1.065 169 M CA 1.216 56.142 55.300 -0.623 0.000 1.114 169 M CB -0.179 32.171 32.600 -0.416 0.000 1.361 169 M HN 0.222 nan 8.290 nan 0.000 0.408 170 L N 0.023 121.077 121.223 -0.281 0.000 2.017 170 L HA -0.266 4.078 4.340 0.007 0.000 0.208 170 L C 2.334 179.065 176.870 -0.231 0.000 1.073 170 L CA 1.418 56.123 54.840 -0.224 0.000 0.745 170 L CB -0.569 41.352 42.059 -0.230 0.000 0.894 170 L HN 0.367 nan 8.230 nan 0.000 0.432 171 I N -0.348 120.075 120.570 -0.245 0.000 2.163 171 I HA -0.329 3.845 4.170 0.007 0.000 0.243 171 I C 2.486 178.487 176.117 -0.193 0.000 1.085 171 I CA 1.534 62.702 61.300 -0.219 0.000 1.347 171 I CB -0.320 37.538 38.000 -0.238 0.000 1.044 171 I HN 0.314 nan 8.210 nan 0.000 0.408 172 E N 0.427 120.517 120.200 -0.183 0.000 2.106 172 E HA -0.267 4.088 4.350 0.007 0.000 0.192 172 E C 2.050 178.585 176.600 -0.108 0.000 0.984 172 E CA 1.003 57.336 56.400 -0.111 0.000 0.806 172 E CB -0.052 29.633 29.700 -0.026 0.000 0.750 172 E HN 0.243 nan 8.360 nan 0.000 0.458 173 K N 1.380 121.710 120.400 -0.116 0.000 2.062 173 K HA -0.062 4.262 4.320 0.007 0.000 0.205 173 K C 1.890 178.425 176.600 -0.109 0.000 1.051 173 K CA 0.928 57.164 56.287 -0.086 0.000 0.941 173 K CB -0.145 32.316 32.500 -0.065 0.000 0.719 173 K HN 0.056 nan 8.250 nan 0.000 0.440 174 L N 0.272 121.407 121.223 -0.147 0.000 2.179 174 L HA -0.037 4.307 4.340 0.007 0.000 0.208 174 L C 2.144 178.914 176.870 -0.167 0.000 1.096 174 L CA 1.533 56.279 54.840 -0.157 0.000 0.779 174 L CB -0.531 41.396 42.059 -0.220 0.000 0.922 174 L HN 0.417 nan 8.230 nan 0.000 0.443 175 T N -4.554 109.880 114.554 -0.200 0.000 3.040 175 T HA 0.169 4.524 4.350 0.007 0.000 0.252 175 T C 1.535 175.937 174.700 -0.498 0.000 1.064 175 T CA 0.592 62.520 62.100 -0.286 0.000 1.110 175 T CB 0.529 69.277 68.868 -0.200 0.000 0.921 175 T HN 0.379 nan 8.240 nan 0.000 0.480 176 G N 1.101 109.694 108.800 -0.344 0.000 2.148 176 G HA2 -0.210 3.754 3.960 0.007 0.000 0.254 176 G HA3 -0.210 3.754 3.960 0.007 0.000 0.254 176 G C -0.105 174.623 174.900 -0.286 0.000 0.981 176 G CA 0.434 45.356 45.100 -0.296 0.000 0.670 176 G HN 0.848 nan 8.290 nan 0.000 0.528 177 H N -0.324 118.714 119.070 -0.054 0.000 2.771 177 H HA 0.670 5.230 4.556 0.008 0.000 0.367 177 H C 0.606 175.897 175.328 -0.063 0.000 1.172 177 H CA -0.424 55.591 56.048 -0.055 0.000 1.186 177 H CB 1.570 31.286 29.762 -0.076 0.000 1.790 177 H HN 0.371 nan 8.280 nan 0.000 0.556 178 S N 0.175 115.932 115.700 0.094 0.000 2.585 178 S HA 0.008 4.482 4.470 0.007 0.000 0.273 178 S C 1.611 176.154 174.600 -0.096 0.000 1.339 178 S CA -0.216 58.002 58.200 0.030 0.000 1.028 178 S CB 0.928 64.164 63.200 0.059 0.000 0.906 178 S HN 0.612 nan 8.310 nan 0.000 0.528 179 V N -0.313 119.484 119.914 -0.193 0.000 2.469 179 V HA -0.069 4.055 4.120 0.007 0.000 0.251 179 V C 2.583 178.233 176.094 -0.739 0.000 1.064 179 V CA 1.749 63.708 62.300 -0.570 0.000 1.066 179 V CB -2.106 29.298 31.823 -0.698 0.000 0.667 179 V HN 1.022 nan 8.190 nan 0.000 0.461 180 A N 0.857 123.465 122.820 -0.353 0.000 1.908 180 A HA -0.183 4.141 4.320 0.007 0.000 0.218 180 A C 2.374 179.876 177.584 -0.136 0.000 1.181 180 A CA 2.740 54.710 52.037 -0.112 0.000 0.627 180 A CB -1.359 17.760 19.000 0.198 0.000 0.818 180 A HN 0.563 nan 8.150 nan 0.000 0.445 181 T N -0.070 114.405 114.554 -0.133 0.000 2.708 181 T HA -0.113 4.241 4.350 0.007 0.000 0.266 181 T C 1.846 176.427 174.700 -0.198 0.000 1.037 181 T CA 1.492 63.505 62.100 -0.144 0.000 1.146 181 T CB -0.236 68.541 68.868 -0.150 0.000 0.865 181 T HN 0.481 nan 8.240 nan 0.000 0.435 182 E N 0.524 120.581 120.200 -0.239 0.000 2.077 182 E HA -0.090 4.264 4.350 0.007 0.000 0.193 182 E C 2.083 178.528 176.600 -0.258 0.000 0.989 182 E CA 1.137 57.398 56.400 -0.233 0.000 0.800 182 E CB -0.439 29.112 29.700 -0.249 0.000 0.746 182 E HN 0.572 nan 8.360 nan 0.000 0.452 183 Y N 1.254 121.305 120.300 -0.414 0.000 2.145 183 Y HA -0.200 4.353 4.550 0.006 0.000 0.286 183 Y C 2.688 178.003 175.900 -0.975 0.000 1.145 183 Y CA 1.295 58.951 58.100 -0.740 0.000 1.148 183 Y CB -0.965 36.868 38.460 -1.044 0.000 0.981 183 Y HN 0.092 nan 8.280 nan 0.000 0.507 184 Q N 0.641 120.105 119.800 -0.560 0.000 2.020 184 Q HA -0.181 4.163 4.340 0.007 0.000 0.202 184 Q C 1.708 177.612 176.000 -0.160 0.000 0.982 184 Q CA 2.282 57.891 55.803 -0.324 0.000 0.838 184 Q CB -0.490 28.197 28.738 -0.086 0.000 0.899 184 Q HN 0.599 nan 8.270 nan 0.000 0.423 185 N N -1.044 117.573 118.700 -0.138 0.000 2.188 185 N HA -0.090 4.654 4.740 0.007 0.000 0.184 185 N C 1.662 177.138 175.510 -0.057 0.000 1.018 185 N CA 0.984 53.984 53.050 -0.083 0.000 0.858 185 N CB -0.014 38.416 38.487 -0.095 0.000 0.989 185 N HN 0.142 nan 8.380 nan 0.000 0.426 186 R N -0.280 120.178 120.500 -0.070 0.000 2.223 186 R HA 0.229 4.573 4.340 0.007 0.000 0.198 186 R C 1.255 177.566 176.300 0.019 0.000 0.984 186 R CA 0.632 56.717 56.100 -0.024 0.000 1.018 186 R CB 0.425 30.712 30.300 -0.022 0.000 0.945 186 R HN 0.271 nan 8.270 nan 0.000 0.479 187 I N -1.998 118.580 120.570 0.013 0.000 3.814 187 I HA 0.025 4.199 4.170 0.007 0.000 0.264 187 I C 1.026 177.300 176.117 0.262 0.000 1.145 187 I CA -0.003 61.385 61.300 0.147 0.000 1.375 187 I CB -0.085 38.050 38.000 0.226 0.000 1.638 187 I HN -0.142 nan 8.210 nan 0.000 0.432 188 F N 1.929 121.907 119.950 0.047 0.000 2.069 188 F HA -0.162 4.368 4.527 0.005 0.000 0.298 188 F C 2.722 178.507 175.800 -0.025 0.000 1.113 188 F CA 1.546 59.532 58.000 -0.024 0.000 1.214 188 F CB -1.970 36.973 39.000 -0.095 0.000 0.978 188 F HN 0.006 nan 8.300 nan 0.000 0.474 189 T N 1.592 116.245 114.554 0.165 0.000 2.701 189 T HA -0.076 4.278 4.350 0.007 0.000 0.263 189 T C -0.242 174.497 174.700 0.065 0.000 1.040 189 T CA 1.771 63.920 62.100 0.081 0.000 1.147 189 T CB -1.345 67.548 68.868 0.043 0.000 0.865 189 T HN 0.115 nan 8.240 nan 0.000 0.426 190 P HA 0.006 nan 4.420 nan 0.000 0.216 190 P C 1.247 178.580 177.300 0.055 0.000 1.150 190 P CA 1.048 64.176 63.100 0.047 0.000 0.837 190 P CB -0.226 31.497 31.700 0.038 0.000 0.786 191 L N -1.646 119.628 121.223 0.084 0.000 2.591 191 L HA 0.146 4.490 4.340 0.007 0.000 0.228 191 L C 0.810 177.715 176.870 0.060 0.000 1.133 191 L CA 0.138 55.026 54.840 0.080 0.000 0.880 191 L CB -0.960 41.174 42.059 0.125 0.000 1.033 191 L HN 0.111 nan 8.230 nan 0.000 0.450 192 N N 1.364 120.095 118.700 0.051 0.000 2.738 192 N HA -0.191 4.553 4.740 0.007 0.000 0.249 192 N C -0.269 175.237 175.510 -0.006 0.000 1.047 192 N CA -0.172 52.892 53.050 0.022 0.000 0.707 192 N CB -0.659 37.839 38.487 0.019 0.000 0.937 192 N HN 0.307 nan 8.380 nan 0.000 0.545 193 L N 2.129 123.339 121.223 -0.022 0.000 2.404 193 L HA 0.106 4.450 4.340 0.007 0.000 0.277 193 L C 1.971 178.689 176.870 -0.253 0.000 1.184 193 L CA 0.024 54.789 54.840 -0.124 0.000 1.013 193 L CB 0.139 42.105 42.059 -0.155 0.000 1.318 193 L HN 0.285 nan 8.230 nan 0.000 0.435 194 T N -3.921 110.525 114.554 -0.180 0.000 3.118 194 T HA -0.050 4.304 4.350 0.007 0.000 0.260 194 T C 0.857 175.391 174.700 -0.277 0.000 1.139 194 T CA 0.417 62.397 62.100 -0.200 0.000 1.085 194 T CB 0.004 68.833 68.868 -0.066 0.000 0.934 194 T HN 0.365 nan 8.240 nan 0.000 0.518 195 D N 1.129 121.350 120.400 -0.298 0.000 2.395 195 D HA 0.160 4.804 4.640 0.007 0.000 0.213 195 D C -0.162 175.858 176.300 -0.465 0.000 1.110 195 D CA 0.134 54.012 54.000 -0.203 0.000 0.835 195 D CB 0.723 41.472 40.800 -0.086 0.000 0.965 195 D HN 0.359 nan 8.370 nan 0.000 0.505 196 T N 0.620 114.620 114.554 -0.923 0.000 2.794 196 T HA 0.555 4.909 4.350 0.007 0.000 0.280 196 T C -0.381 173.430 174.700 -1.482 0.000 0.987 196 T CA -0.306 61.124 62.100 -1.117 0.000 0.993 196 T CB 1.009 69.125 68.868 -1.253 0.000 0.939 196 T HN -0.193 nan 8.240 nan 0.000 0.449 197 F N 1.108 120.704 119.950 -0.590 0.000 2.645 197 F HA 0.519 5.048 4.527 0.004 0.000 0.310 197 F C -1.009 174.776 175.800 -0.025 0.000 1.102 197 F CA -1.303 56.568 58.000 -0.215 0.000 0.952 197 F CB 1.779 40.693 39.000 -0.142 0.000 1.326 197 F HN 0.513 nan 8.300 nan 0.000 0.456 198 Y N 1.790 122.265 120.300 0.291 0.000 2.373 198 Y HA 0.498 5.052 4.550 0.006 0.000 0.327 198 Y C -0.278 175.743 175.900 0.202 0.000 1.036 198 Y CA -0.829 57.407 58.100 0.226 0.000 1.265 198 Y CB 1.463 40.132 38.460 0.348 0.000 1.108 198 Y HN 0.428 nan 8.280 nan 0.000 0.471 199 V N 1.364 121.243 119.914 -0.059 0.000 3.380 199 V HA 0.249 4.373 4.120 0.007 0.000 0.307 199 V C 0.365 176.396 176.094 -0.105 0.000 1.434 199 V CA -0.040 62.246 62.300 -0.025 0.000 1.075 199 V CB -1.074 30.706 31.823 -0.072 0.000 0.954 199 V HN 0.839 nan 8.190 nan 0.000 0.444 200 H N 4.092 122.938 119.070 -0.373 0.000 3.173 200 H HA 0.164 4.724 4.556 0.007 0.000 0.311 200 H C -1.561 173.705 175.328 -0.103 0.000 0.972 200 H CA 0.201 56.081 56.048 -0.279 0.000 1.384 200 H CB 1.173 30.699 29.762 -0.394 0.000 1.349 200 H HN 0.327 nan 8.280 nan 0.000 0.582 201 P HA 0.106 nan 4.420 nan 0.000 0.254 201 P C -0.595 176.541 177.300 -0.274 0.000 1.620 201 P CA -0.294 62.411 63.100 -0.658 0.000 1.050 201 P CB 0.181 31.466 31.700 -0.692 0.000 1.539 202 D N 1.097 121.378 120.400 -0.198 0.000 2.414 202 D HA 0.020 4.664 4.640 0.007 0.000 0.242 202 D C 1.319 177.547 176.300 -0.120 0.000 1.129 202 D CA 0.510 54.427 54.000 -0.137 0.000 0.885 202 D CB 1.230 41.958 40.800 -0.120 0.000 1.198 202 D HN 0.030 nan 8.370 nan 0.000 0.437 203 T N -0.449 114.049 114.554 -0.094 0.000 3.060 203 T HA 0.147 4.502 4.350 0.007 0.000 0.249 203 T C 0.826 175.474 174.700 -0.087 0.000 1.079 203 T CA -0.291 61.769 62.100 -0.066 0.000 1.013 203 T CB 0.007 68.854 68.868 -0.036 0.000 0.975 203 T HN 0.085 nan 8.240 nan 0.000 0.518 204 V N 2.277 122.120 119.914 -0.119 0.000 2.567 204 V HA 0.421 4.545 4.120 0.007 0.000 0.289 204 V C 0.195 176.141 176.094 -0.247 0.000 1.049 204 V CA -1.069 61.137 62.300 -0.157 0.000 0.969 204 V CB 1.394 33.144 31.823 -0.122 0.000 0.995 204 V HN 0.422 nan 8.190 nan 0.000 0.471 205 I N 6.307 126.654 120.570 -0.373 0.000 2.304 205 I HA 0.309 4.483 4.170 0.007 0.000 0.291 205 I C -2.241 173.649 176.117 -0.379 0.000 1.018 205 I CA -1.796 59.229 61.300 -0.458 0.000 1.260 205 I CB 1.469 39.066 38.000 -0.672 0.000 1.390 205 I HN 0.431 nan 8.210 nan 0.000 0.475 206 P HA 0.179 nan 4.420 nan 0.000 0.268 206 P C 0.447 177.633 177.300 -0.190 0.000 1.205 206 P CA 0.524 63.390 63.100 -0.389 0.000 0.771 206 P CB 0.663 31.860 31.700 -0.839 0.000 0.858 207 G N 2.370 111.137 108.800 -0.055 0.000 2.697 207 G HA2 -0.185 3.779 3.960 0.007 0.000 0.240 207 G HA3 -0.185 3.779 3.960 0.007 0.000 0.240 207 G C -0.557 174.433 174.900 0.150 0.000 1.346 207 G CA -0.562 44.563 45.100 0.041 0.000 0.887 207 G HN 0.563 nan 8.290 nan 0.000 0.569 208 T N 2.623 117.235 114.554 0.096 0.000 2.799 208 T HA 0.527 4.881 4.350 0.007 0.000 0.296 208 T C 0.387 175.159 174.700 0.121 0.000 0.947 208 T CA 0.998 63.130 62.100 0.054 0.000 1.141 208 T CB 0.095 68.982 68.868 0.032 0.000 0.891 208 T HN 0.958 nan 8.240 nan 0.000 0.533 209 H N 0.043 119.153 119.070 0.066 0.000 2.985 209 H HA 0.737 5.296 4.556 0.006 0.000 0.360 209 H C -0.947 174.467 175.328 0.144 0.000 1.221 209 H CA -1.386 54.725 56.048 0.104 0.000 1.121 209 H CB 1.270 31.076 29.762 0.073 0.000 1.854 209 H HN 0.599 nan 8.280 nan 0.000 0.551 210 A N 1.976 124.996 122.820 0.334 0.000 2.327 210 A HA 0.276 4.600 4.320 0.007 0.000 0.283 210 A C -0.084 177.740 177.584 0.400 0.000 1.127 210 A CA -0.692 51.518 52.037 0.289 0.000 0.810 210 A CB -0.007 19.192 19.000 0.332 0.000 1.066 210 A HN 0.683 nan 8.150 nan 0.000 0.492 211 N N 0.341 119.156 118.700 0.192 0.000 2.483 211 N HA 0.511 5.255 4.740 0.007 0.000 0.269 211 N C 0.225 175.475 175.510 -0.434 0.000 1.209 211 N CA 0.463 53.506 53.050 -0.012 0.000 0.969 211 N CB 1.216 39.615 38.487 -0.146 0.000 1.173 211 N HN 0.796 nan 8.380 nan 0.000 0.475 212 G N 0.164 108.473 108.800 -0.819 0.000 2.379 212 G HA2 0.531 4.495 3.960 0.007 0.000 0.327 212 G HA3 0.531 4.495 3.960 0.007 0.000 0.327 212 G C -1.489 172.718 174.900 -1.155 0.000 1.145 212 G CA -0.234 44.092 45.100 -1.290 0.000 0.905 212 G HN 0.394 nan 8.290 nan 0.000 0.466 213 Y N 1.297 121.348 120.300 -0.415 0.000 2.332 213 Y HA 0.344 4.898 4.550 0.007 0.000 0.326 213 Y C -0.066 175.653 175.900 -0.302 0.000 0.978 213 Y CA -0.960 56.973 58.100 -0.278 0.000 1.205 213 Y CB 2.126 40.471 38.460 -0.191 0.000 1.131 213 Y HN 0.454 nan 8.280 nan 0.000 0.462 214 L N 3.909 125.002 121.223 -0.217 0.000 2.361 214 L HA 0.395 4.740 4.340 0.007 0.000 0.278 214 L C 0.140 176.932 176.870 -0.131 0.000 1.113 214 L CA 0.364 55.051 54.840 -0.254 0.000 0.849 214 L CB 0.503 42.327 42.059 -0.391 0.000 1.155 214 L HN 0.596 nan 8.230 nan 0.000 0.452 215 T N 7.880 122.361 114.554 -0.121 0.000 2.832 215 T HA 0.367 4.721 4.350 0.007 0.000 0.296 215 T C -2.368 172.302 174.700 -0.050 0.000 0.968 215 T CA -0.829 61.233 62.100 -0.063 0.000 1.107 215 T CB 0.776 69.616 68.868 -0.046 0.000 0.916 215 T HN 0.508 nan 8.240 nan 0.000 0.517 216 P HA 0.244 nan 4.420 nan 0.000 0.274 216 P C 0.326 177.624 177.300 -0.002 0.000 1.246 216 P CA -0.413 62.682 63.100 -0.007 0.000 0.795 216 P CB 0.881 32.585 31.700 0.005 0.000 1.006 217 D N -0.640 119.765 120.400 0.009 0.000 2.178 217 D HA -0.079 4.565 4.640 0.007 0.000 0.202 217 D C 0.506 176.813 176.300 0.012 0.000 0.974 217 D CA 1.297 55.305 54.000 0.013 0.000 0.841 217 D CB 0.103 40.917 40.800 0.023 0.000 0.953 217 D HN 0.511 nan 8.370 nan 0.000 0.478 218 E N 1.200 121.407 120.200 0.012 0.000 2.289 218 E HA 0.410 4.764 4.350 0.007 0.000 0.278 218 E C -0.103 176.501 176.600 0.005 0.000 1.032 218 E CA -0.500 55.906 56.400 0.010 0.000 0.854 218 E CB 0.891 30.598 29.700 0.011 0.000 1.046 218 E HN -0.069 nan 8.360 nan 0.000 0.409 219 A N 2.180 125.002 122.820 0.004 0.000 2.531 219 A HA 0.414 4.738 4.320 0.007 0.000 0.236 219 A C 1.422 179.005 177.584 -0.002 0.000 1.062 219 A CA 0.577 52.614 52.037 0.001 0.000 0.760 219 A CB -0.526 18.475 19.000 0.001 0.000 0.995 219 A HN 1.168 nan 8.150 nan 0.000 0.501 220 G N 1.379 110.175 108.800 -0.006 0.000 2.179 220 G HA2 -0.027 3.938 3.960 0.007 0.000 0.260 220 G HA3 -0.027 3.938 3.960 0.007 0.000 0.260 220 G C 0.928 175.823 174.900 -0.008 0.000 0.977 220 G CA 0.657 45.752 45.100 -0.009 0.000 0.641 220 G HN 1.988 nan 8.290 nan 0.000 0.533 221 G N 0.151 108.948 108.800 -0.005 0.000 2.527 221 G HA2 0.661 4.625 3.960 0.007 0.000 0.248 221 G HA3 0.661 4.625 3.960 0.007 0.000 0.248 221 G C 0.584 175.480 174.900 -0.008 0.000 1.231 221 G CA 0.624 45.722 45.100 -0.003 0.000 0.838 221 G HN 1.560 nan 8.290 nan 0.000 0.570 222 A N 0.999 123.816 122.820 -0.004 0.000 2.425 222 A HA 0.484 4.808 4.320 0.007 0.000 0.249 222 A C 0.651 178.234 177.584 -0.001 0.000 1.084 222 A CA -0.365 51.667 52.037 -0.008 0.000 0.781 222 A CB 0.153 19.154 19.000 0.001 0.000 1.019 222 A HN 0.652 nan 8.150 nan 0.000 0.490 223 L N 2.027 123.243 121.223 -0.011 0.000 2.439 223 L HA 0.264 4.608 4.340 0.007 0.000 0.269 223 L C -0.240 176.669 176.870 0.065 0.000 1.179 223 L CA -0.379 54.471 54.840 0.015 0.000 0.828 223 L CB 0.749 42.800 42.059 -0.012 0.000 1.106 223 L HN 0.412 nan 8.230 nan 0.000 0.467 224 V N 1.342 121.296 119.914 0.066 0.000 2.435 224 V HA 0.145 4.269 4.120 0.007 0.000 0.290 224 V C -0.035 176.092 176.094 0.056 0.000 1.030 224 V CA -0.717 61.625 62.300 0.070 0.000 0.881 224 V CB 1.699 33.548 31.823 0.043 0.000 0.983 224 V HN 0.642 nan 8.190 nan 0.000 0.445 225 D N 3.351 123.807 120.400 0.095 0.000 2.358 225 D HA 0.074 4.718 4.640 0.007 0.000 0.258 225 D C 0.886 177.132 176.300 -0.091 0.000 1.223 225 D CA 0.240 54.201 54.000 -0.065 0.000 0.886 225 D CB 1.480 42.307 40.800 0.046 0.000 1.120 225 D HN 0.671 nan 8.370 nan 0.000 0.482 226 S N 1.300 116.816 115.700 -0.306 0.000 2.602 226 S HA 0.032 4.507 4.470 0.007 0.000 0.240 226 S C 1.432 175.992 174.600 -0.067 0.000 0.992 226 S CA -0.387 57.620 58.200 -0.321 0.000 0.971 226 S CB 0.326 62.954 63.200 -0.954 0.000 0.855 226 S HN 0.376 nan 8.310 nan 0.000 0.481 227 T N 2.780 117.289 114.554 -0.076 0.000 2.607 227 T HA -0.107 4.247 4.350 0.007 0.000 0.267 227 T C 0.453 175.225 174.700 0.121 0.000 1.049 227 T CA 1.422 63.552 62.100 0.051 0.000 1.162 227 T CB -0.322 68.569 68.868 0.040 0.000 0.863 227 T HN 0.594 nan 8.240 nan 0.000 0.424 228 E N 2.250 122.520 120.200 0.117 0.000 2.081 228 E HA 0.398 4.752 4.350 0.007 0.000 0.276 228 E C -0.224 176.461 176.600 0.141 0.000 0.950 228 E CA -0.434 56.018 56.400 0.086 0.000 0.776 228 E CB 0.815 30.543 29.700 0.047 0.000 1.094 228 E HN 0.561 nan 8.360 nan 0.000 0.402 229 Q N 0.065 119.946 119.800 0.135 0.000 2.534 229 Q HA 0.299 4.643 4.340 0.007 0.000 0.290 229 Q C 0.300 176.360 176.000 0.101 0.000 0.991 229 Q CA -0.814 55.086 55.803 0.162 0.000 0.783 229 Q CB 0.870 29.820 28.738 0.354 0.000 1.470 229 Q HN 0.320 nan 8.270 nan 0.000 0.406 230 T N -2.674 111.943 114.554 0.104 0.000 2.985 230 T HA 0.009 4.363 4.350 0.007 0.000 0.266 230 T C 1.134 175.902 174.700 0.113 0.000 1.076 230 T CA 0.914 63.050 62.100 0.059 0.000 1.135 230 T CB -0.444 68.448 68.868 0.040 0.000 0.890 230 T HN 1.044 nan 8.240 nan 0.000 0.480 231 V N 0.851 120.863 119.914 0.162 0.000 3.774 231 V HA -0.273 3.851 4.120 0.007 0.000 0.216 231 V C 1.844 177.882 176.094 -0.093 0.000 0.441 231 V CA 0.803 63.073 62.300 -0.050 0.000 0.985 231 V CB -3.317 28.415 31.823 -0.151 0.000 1.085 231 V HN 0.631 nan 8.190 nan 0.000 1.240 232 S N 0.565 116.410 115.700 0.241 0.000 2.447 232 S HA -0.132 4.342 4.470 0.007 0.000 0.233 232 S C 1.537 176.368 174.600 0.386 0.000 1.006 232 S CA 1.532 59.972 58.200 0.400 0.000 0.957 232 S CB -0.206 63.312 63.200 0.529 0.000 0.773 232 S HN 1.008 nan 8.310 nan 0.000 0.507 233 W N 0.703 122.260 121.300 0.430 0.000 2.525 233 W HA 0.201 4.866 4.660 0.007 0.000 0.259 233 W C 1.435 178.135 176.519 0.303 0.000 1.253 233 W CA 0.777 58.275 57.345 0.254 0.000 1.262 233 W CB -0.770 28.915 29.460 0.374 0.000 1.122 233 W HN 0.384 nan 8.180 nan 0.000 0.607 234 A N 0.112 122.674 122.820 -0.429 0.000 1.999 234 A HA 0.080 4.404 4.320 0.007 0.000 0.200 234 A C 1.483 179.014 177.584 -0.088 0.000 1.363 234 A CA 0.955 52.772 52.037 -0.367 0.000 0.844 234 A CB -0.242 18.155 19.000 -1.006 0.000 0.954 234 A HN 0.229 nan 8.150 nan 0.000 0.481 235 Q N -0.711 118.999 119.800 -0.149 0.000 2.146 235 Q HA -0.331 4.013 4.340 0.007 0.000 0.412 235 Q C 1.501 177.675 176.000 0.290 0.000 0.668 235 Q CA 2.143 57.953 55.803 0.010 0.000 0.931 235 Q CB -1.513 27.177 28.738 -0.080 0.000 2.824 235 Q HN 0.862 nan 8.270 nan 0.000 0.873 236 S N 0.076 115.992 115.700 0.360 0.000 2.547 236 S HA 0.140 4.614 4.470 0.007 0.000 0.235 236 S C 1.409 176.203 174.600 0.325 0.000 0.980 236 S CA 0.920 59.330 58.200 0.349 0.000 0.941 236 S CB 0.106 63.454 63.200 0.247 0.000 0.763 236 S HN 0.626 nan 8.310 nan 0.000 0.532 237 A N 0.554 123.528 122.820 0.257 0.000 2.220 237 A HA 0.668 4.992 4.320 0.007 0.000 0.211 237 A C 1.572 179.202 177.584 0.077 0.000 1.176 237 A CA 0.355 52.519 52.037 0.211 0.000 0.834 237 A CB -0.013 19.142 19.000 0.259 0.000 0.868 237 A HN 0.802 nan 8.150 nan 0.000 0.488 238 G N -2.315 106.499 108.800 0.023 0.000 4.406 238 G HA2 0.360 4.325 3.960 0.007 0.000 0.212 238 G HA3 0.360 4.325 3.960 0.007 0.000 0.212 238 G C 0.554 175.388 174.900 -0.109 0.000 0.941 238 G CA 0.679 45.739 45.100 -0.066 0.000 0.821 238 G HN 0.738 nan 8.290 nan 0.000 0.429 239 A N 0.297 123.090 122.820 -0.045 0.000 2.387 239 A HA 0.663 4.987 4.320 0.007 0.000 0.234 239 A C 0.804 178.291 177.584 -0.162 0.000 1.253 239 A CA -0.009 51.935 52.037 -0.155 0.000 0.894 239 A CB 0.267 19.087 19.000 -0.300 0.000 0.963 239 A HN 0.322 nan 8.150 nan 0.000 0.508 240 V N 0.963 120.817 119.914 -0.101 0.000 2.811 240 V HA 0.151 4.275 4.120 0.007 0.000 0.302 240 V C 0.112 176.025 176.094 -0.300 0.000 1.063 240 V CA 0.477 62.638 62.300 -0.232 0.000 1.088 240 V CB 1.106 32.585 31.823 -0.573 0.000 0.982 240 V HN 0.408 nan 8.190 nan 0.000 0.485 241 I N 3.620 124.007 120.570 -0.306 0.000 2.441 241 I HA 0.571 4.745 4.170 0.007 0.000 0.295 241 I C 0.208 176.069 176.117 -0.427 0.000 0.994 241 I CA 0.436 61.543 61.300 -0.322 0.000 1.144 241 I CB 1.855 39.759 38.000 -0.160 0.000 1.314 241 I HN 0.730 nan 8.210 nan 0.000 0.445 242 S N 3.058 118.406 115.700 -0.586 0.000 2.929 242 S HA 0.746 5.220 4.470 0.007 0.000 0.311 242 S C -1.206 172.983 174.600 -0.685 0.000 1.213 242 S CA -0.309 57.550 58.200 -0.568 0.000 0.908 242 S CB 1.566 64.457 63.200 -0.515 0.000 1.287 242 S HN 0.728 nan 8.310 nan 0.000 0.594 243 S N -0.380 115.066 115.700 -0.423 0.000 2.651 243 S HA 0.472 4.946 4.470 0.007 0.000 0.279 243 S C 1.003 175.676 174.600 0.122 0.000 1.148 243 S CA 0.251 58.370 58.200 -0.135 0.000 0.837 243 S CB 0.616 63.815 63.200 -0.001 0.000 1.138 243 S HN 1.079 nan 8.310 nan 0.000 0.478 244 T N -1.367 113.403 114.554 0.360 0.000 2.720 244 T HA -0.233 4.121 4.350 0.007 0.000 0.268 244 T C 1.674 176.502 174.700 0.213 0.000 1.037 244 T CA 1.712 64.009 62.100 0.329 0.000 1.144 244 T CB -0.800 68.234 68.868 0.277 0.000 0.864 244 T HN 0.699 nan 8.240 nan 0.000 0.444 245 Q N 0.844 120.736 119.800 0.153 0.000 2.050 245 Q HA -0.191 4.153 4.340 0.007 0.000 0.202 245 Q C 1.859 177.923 176.000 0.107 0.000 0.980 245 Q CA 2.018 57.891 55.803 0.116 0.000 0.840 245 Q CB -0.241 28.546 28.738 0.083 0.000 0.898 245 Q HN 0.498 nan 8.270 nan 0.000 0.424 246 D N 0.271 120.711 120.400 0.067 0.000 2.144 246 D HA -0.103 4.541 4.640 0.007 0.000 0.200 246 D C 1.925 178.308 176.300 0.138 0.000 0.978 246 D CA 0.808 54.835 54.000 0.045 0.000 0.833 246 D CB -0.094 40.656 40.800 -0.082 0.000 0.961 246 D HN 0.279 nan 8.370 nan 0.000 0.470 247 L N 0.562 121.894 121.223 0.182 0.000 2.093 247 L HA -0.145 4.199 4.340 0.007 0.000 0.208 247 L C 1.796 178.908 176.870 0.403 0.000 1.085 247 L CA 0.925 55.967 54.840 0.337 0.000 0.755 247 L CB -0.248 42.053 42.059 0.403 0.000 0.904 247 L HN -0.057 nan 8.230 nan 0.000 0.435 248 D N -0.493 120.088 120.400 0.302 0.000 2.117 248 D HA -0.141 4.503 4.640 0.007 0.000 0.197 248 D C 2.169 178.597 176.300 0.213 0.000 0.987 248 D CA 1.459 55.620 54.000 0.269 0.000 0.829 248 D CB -0.107 40.811 40.800 0.198 0.000 0.961 248 D HN 0.191 nan 8.370 nan 0.000 0.460 249 T N 0.445 115.101 114.554 0.170 0.000 2.674 249 T HA -0.149 4.205 4.350 0.007 0.000 0.265 249 T C 1.699 176.459 174.700 0.100 0.000 1.039 249 T CA 0.785 62.956 62.100 0.118 0.000 1.150 249 T CB -0.507 68.420 68.868 0.098 0.000 0.864 249 T HN 0.115 nan 8.240 nan 0.000 0.427 250 F N 1.357 121.272 119.950 -0.059 0.000 2.069 250 F HA -0.105 4.426 4.527 0.006 0.000 0.298 250 F C 1.746 177.354 175.800 -0.320 0.000 1.113 250 F CA 1.231 59.082 58.000 -0.248 0.000 1.214 250 F CB -0.639 38.103 39.000 -0.431 0.000 0.978 250 F HN 0.096 nan 8.300 nan 0.000 0.474 251 F N -0.166 119.697 119.950 -0.146 0.000 2.234 251 F HA -0.101 4.431 4.527 0.007 0.000 0.299 251 F C 2.982 178.683 175.800 -0.165 0.000 1.087 251 F CA 1.452 59.300 58.000 -0.253 0.000 1.340 251 F CB -1.298 37.688 39.000 -0.022 0.000 1.031 251 F HN 0.083 nan 8.300 nan 0.000 0.500 252 S N -0.133 115.616 115.700 0.082 0.000 2.383 252 S HA -0.147 4.327 4.470 0.007 0.000 0.227 252 S C 2.322 176.900 174.600 -0.037 0.000 1.026 252 S CA 1.113 59.347 58.200 0.057 0.000 0.981 252 S CB -0.475 62.774 63.200 0.081 0.000 0.818 252 S HN 0.280 nan 8.310 nan 0.000 0.472 253 A N 1.374 124.130 122.820 -0.106 0.000 1.898 253 A HA 0.048 4.372 4.320 0.007 0.000 0.216 253 A C 2.141 179.602 177.584 -0.206 0.000 1.181 253 A CA 1.576 53.532 52.037 -0.134 0.000 0.620 253 A CB -0.897 18.029 19.000 -0.123 0.000 0.819 253 A HN 0.571 nan 8.150 nan 0.000 0.442 254 L N -0.787 120.213 121.223 -0.371 0.000 1.976 254 L HA -0.153 4.191 4.340 0.007 0.000 0.209 254 L C 2.294 179.053 176.870 -0.185 0.000 1.071 254 L CA 2.224 56.839 54.840 -0.375 0.000 0.746 254 L CB -0.502 41.185 42.059 -0.619 0.000 0.890 254 L HN 0.298 nan 8.230 nan 0.000 0.432 255 M N -0.524 119.008 119.600 -0.113 0.000 2.296 255 M HA -0.048 4.436 4.480 0.007 0.000 0.265 255 M C 2.277 178.536 176.300 -0.067 0.000 1.064 255 M CA 1.518 56.775 55.300 -0.072 0.000 1.109 255 M CB -1.625 30.971 32.600 -0.007 0.000 1.396 255 M HN 0.637 nan 8.290 nan 0.000 0.430 256 S N -0.889 114.777 115.700 -0.057 0.000 2.593 256 S HA 0.296 4.770 4.470 0.007 0.000 0.217 256 S C 1.426 175.996 174.600 -0.051 0.000 0.966 256 S CA 0.512 58.688 58.200 -0.040 0.000 0.914 256 S CB -0.353 62.835 63.200 -0.020 0.000 0.776 256 S HN 0.651 nan 8.310 nan 0.000 0.523 257 G N 0.987 109.744 108.800 -0.072 0.000 2.131 257 G HA2 -0.239 3.726 3.960 0.007 0.000 0.223 257 G HA3 -0.239 3.726 3.960 0.007 0.000 0.223 257 G C 0.460 175.322 174.900 -0.064 0.000 0.990 257 G CA 0.272 45.331 45.100 -0.069 0.000 0.671 257 G HN 0.558 nan 8.290 nan 0.000 0.521 258 Q N -0.898 118.859 119.800 -0.071 0.000 2.425 258 Q HA 0.391 4.735 4.340 0.007 0.000 0.204 258 Q C 2.282 178.247 176.000 -0.058 0.000 0.933 258 Q CA 0.404 56.174 55.803 -0.056 0.000 0.939 258 Q CB 0.267 28.977 28.738 -0.048 0.000 1.044 258 Q HN 0.625 nan 8.270 nan 0.000 0.513 259 L N 0.158 121.331 121.223 -0.083 0.000 2.693 259 L HA 0.324 4.668 4.340 0.007 0.000 0.235 259 L C 0.427 177.266 176.870 -0.053 0.000 1.127 259 L CA 0.006 54.804 54.840 -0.070 0.000 0.914 259 L CB 0.404 42.388 42.059 -0.124 0.000 1.193 259 L HN 0.241 nan 8.230 nan 0.000 0.502 260 M N -3.313 116.254 119.600 -0.056 0.000 3.069 260 M HA 0.346 4.830 4.480 0.007 0.000 0.274 260 M C -0.604 175.669 176.300 -0.046 0.000 1.146 260 M CA -0.796 54.476 55.300 -0.046 0.000 0.807 260 M CB 1.457 34.028 32.600 -0.048 0.000 1.621 260 M HN -0.135 nan 8.290 nan 0.000 0.521 261 S N 0.824 116.500 115.700 -0.041 0.000 2.584 261 S HA 0.533 5.008 4.470 0.007 0.000 0.270 261 S C 1.073 175.645 174.600 -0.047 0.000 1.346 261 S CA -0.003 58.173 58.200 -0.039 0.000 1.018 261 S CB 1.151 64.331 63.200 -0.034 0.000 0.899 261 S HN 1.075 nan 8.310 nan 0.000 0.542 262 A N 2.109 124.903 122.820 -0.044 0.000 1.972 262 A HA 0.146 4.470 4.320 0.007 0.000 0.219 262 A C 2.398 179.949 177.584 -0.054 0.000 1.169 262 A CA 1.730 53.737 52.037 -0.050 0.000 0.635 262 A CB -1.635 17.340 19.000 -0.041 0.000 0.810 262 A HN 1.356 nan 8.150 nan 0.000 0.446 263 A N -1.223 121.569 122.820 -0.046 0.000 1.902 263 A HA -0.165 4.159 4.320 0.007 0.000 0.217 263 A C 2.109 179.660 177.584 -0.056 0.000 1.181 263 A CA 1.932 53.941 52.037 -0.047 0.000 0.623 263 A CB -0.436 18.542 19.000 -0.036 0.000 0.818 263 A HN 0.448 nan 8.150 nan 0.000 0.443 264 Q N -1.061 118.707 119.800 -0.053 0.000 2.172 264 Q HA -0.006 4.338 4.340 0.007 0.000 0.200 264 Q C 1.951 177.906 176.000 -0.075 0.000 0.964 264 Q CA 1.037 56.806 55.803 -0.057 0.000 0.855 264 Q CB -0.508 28.202 28.738 -0.046 0.000 0.918 264 Q HN 0.582 nan 8.270 nan 0.000 0.444 265 L N 0.053 121.227 121.223 -0.081 0.000 2.083 265 L HA -0.068 4.276 4.340 0.007 0.000 0.209 265 L C 1.863 178.653 176.870 -0.134 0.000 1.083 265 L CA 1.965 56.743 54.840 -0.103 0.000 0.752 265 L CB -0.810 41.189 42.059 -0.100 0.000 0.899 265 L HN 0.161 nan 8.230 nan 0.000 0.433 266 A N -1.262 121.487 122.820 -0.119 0.000 1.933 266 A HA -0.206 4.118 4.320 0.007 0.000 0.218 266 A C 2.164 179.647 177.584 -0.168 0.000 1.175 266 A CA 1.537 53.492 52.037 -0.137 0.000 0.628 266 A CB -0.496 18.446 19.000 -0.096 0.000 0.814 266 A HN 0.606 nan 8.150 nan 0.000 0.444 267 Q N -1.134 118.586 119.800 -0.132 0.000 2.084 267 Q HA -0.175 4.169 4.340 0.007 0.000 0.202 267 Q C 2.121 178.018 176.000 -0.171 0.000 0.978 267 Q CA 1.564 57.292 55.803 -0.125 0.000 0.844 267 Q CB -0.354 28.338 28.738 -0.077 0.000 0.898 267 Q HN 0.805 nan 8.270 nan 0.000 0.426 268 M N 0.415 119.913 119.600 -0.171 0.000 2.279 268 M HA -0.178 4.306 4.480 0.007 0.000 0.264 268 M C 0.831 176.890 176.300 -0.402 0.000 1.062 268 M CA 1.427 56.616 55.300 -0.185 0.000 1.099 268 M CB 0.222 32.752 32.600 -0.117 0.000 1.394 268 M HN 0.097 nan 8.290 nan 0.000 0.426 269 Q N 0.053 119.525 119.800 -0.546 0.000 2.201 269 Q HA 0.127 4.471 4.340 0.007 0.000 0.217 269 Q C -0.533 174.691 176.000 -1.293 0.000 0.860 269 Q CA -0.150 54.991 55.803 -1.104 0.000 0.984 269 Q CB 0.400 28.777 28.738 -0.602 0.000 1.095 269 Q HN 0.517 nan 8.270 nan 0.000 0.477 270 Q N 0.687 120.039 119.800 -0.747 0.000 2.369 270 Q HA 0.065 4.409 4.340 0.007 0.000 0.247 270 Q C -1.095 174.689 176.000 -0.359 0.000 1.083 270 Q CA -0.170 55.360 55.803 -0.455 0.000 0.905 270 Q CB 0.261 28.885 28.738 -0.190 0.000 1.305 270 Q HN 0.264 nan 8.270 nan 0.000 0.465 271 W N 2.100 123.440 121.300 0.067 0.000 2.253 271 W HA 0.135 4.798 4.660 0.006 0.000 0.322 271 W C 0.433 177.000 176.519 0.079 0.000 1.342 271 W CA -0.535 56.855 57.345 0.074 0.000 1.218 271 W CB 0.719 30.211 29.460 0.054 0.000 1.205 271 W HN 0.245 nan 8.180 nan 0.000 0.551 272 T N 2.661 117.434 114.554 0.366 0.000 2.829 272 T HA 0.226 4.580 4.350 0.007 0.000 0.282 272 T C 0.159 174.958 174.700 0.166 0.000 0.990 272 T CA -0.641 61.607 62.100 0.247 0.000 1.028 272 T CB 0.944 69.981 68.868 0.282 0.000 0.951 272 T HN 0.208 nan 8.240 nan 0.000 0.460 273 T N 2.775 117.392 114.554 0.105 0.000 2.916 273 T HA 0.172 4.526 4.350 0.007 0.000 0.303 273 T C 1.286 175.941 174.700 -0.075 0.000 1.025 273 T CA -0.338 61.773 62.100 0.019 0.000 1.142 273 T CB 0.821 69.710 68.868 0.035 0.000 0.947 273 T HN 0.349 nan 8.240 nan 0.000 0.544 274 V N 2.955 122.764 119.914 -0.175 0.000 2.806 274 V HA 0.188 4.312 4.120 0.007 0.000 0.239 274 V C 0.664 176.701 176.094 -0.095 0.000 1.113 274 V CA 0.693 62.811 62.300 -0.303 0.000 1.137 274 V CB -0.101 31.466 31.823 -0.427 0.000 0.865 274 V HN 1.015 nan 8.190 nan 0.000 0.482 275 N N -2.318 116.330 118.700 -0.087 0.000 3.308 275 N HA 0.055 4.799 4.740 0.007 0.000 0.276 275 N C 0.572 176.043 175.510 -0.066 0.000 1.533 275 N CA 0.142 53.160 53.050 -0.052 0.000 0.878 275 N CB 0.578 39.038 38.487 -0.046 0.000 1.566 275 N HN -0.095 nan 8.380 nan 0.000 0.546 276 S N -1.689 113.976 115.700 -0.058 0.000 2.419 276 S HA -0.151 4.323 4.470 0.007 0.000 0.235 276 S C 1.152 175.696 174.600 -0.093 0.000 1.019 276 S CA 1.708 59.870 58.200 -0.064 0.000 0.982 276 S CB -1.102 62.066 63.200 -0.053 0.000 0.789 276 S HN 0.963 nan 8.310 nan 0.000 0.490 277 T N -2.138 112.347 114.554 -0.115 0.000 3.145 277 T HA 0.417 4.771 4.350 0.007 0.000 0.281 277 T C -0.052 174.525 174.700 -0.204 0.000 1.003 277 T CA -0.618 61.389 62.100 -0.156 0.000 0.901 277 T CB 0.066 68.845 68.868 -0.149 0.000 1.112 277 T HN 0.391 nan 8.240 nan 0.000 0.535 278 Q N -0.240 119.446 119.800 -0.189 0.000 2.379 278 Q HA 0.669 5.013 4.340 0.007 0.000 0.278 278 Q C -0.928 174.945 176.000 -0.211 0.000 1.068 278 Q CA -1.256 54.412 55.803 -0.225 0.000 0.816 278 Q CB 2.508 31.142 28.738 -0.173 0.000 1.387 278 Q HN 0.416 nan 8.270 nan 0.000 0.413 279 G N 0.306 108.952 108.800 -0.257 0.000 2.605 279 G HA2 0.627 4.591 3.960 0.007 0.000 0.296 279 G HA3 0.627 4.591 3.960 0.007 0.000 0.296 279 G C -2.279 172.674 174.900 0.088 0.000 1.304 279 G CA -0.337 44.698 45.100 -0.109 0.000 0.941 279 G HN 0.441 nan 8.290 nan 0.000 0.475 280 Y N -0.106 120.321 120.300 0.212 0.000 2.406 280 Y HA 0.579 5.133 4.550 0.007 0.000 0.340 280 Y C 0.657 176.877 175.900 0.534 0.000 0.975 280 Y CA 0.068 58.379 58.100 0.352 0.000 1.056 280 Y CB 2.141 40.737 38.460 0.227 0.000 1.210 280 Y HN 0.806 nan 8.280 nan 0.000 0.448 281 G N 3.650 112.615 108.800 0.274 0.000 3.434 281 G HA2 0.306 4.270 3.960 0.007 0.000 0.192 281 G HA3 0.306 4.270 3.960 0.007 0.000 0.192 281 G C -1.009 173.986 174.900 0.158 0.000 1.704 281 G CA -0.731 44.371 45.100 0.004 0.000 0.936 281 G HN 0.514 nan 8.290 nan 0.000 0.623 282 L N 1.303 122.558 121.223 0.053 0.000 2.313 282 L HA 0.483 4.827 4.340 0.007 0.000 0.273 282 L C 1.045 178.070 176.870 0.258 0.000 1.028 282 L CA 0.062 55.023 54.840 0.202 0.000 0.871 282 L CB 1.001 43.123 42.059 0.105 0.000 1.242 282 L HN 0.848 nan 8.230 nan 0.000 0.434 283 G N 2.853 111.934 108.800 0.469 0.000 2.273 283 G HA2 -0.278 3.686 3.960 0.007 0.000 0.280 283 G HA3 -0.278 3.686 3.960 0.007 0.000 0.280 283 G C -0.705 174.293 174.900 0.164 0.000 1.047 283 G CA 0.304 45.617 45.100 0.355 0.000 0.869 283 G HN 0.447 nan 8.290 nan 0.000 0.502 284 L N -1.016 120.098 121.223 -0.181 0.000 2.493 284 L HA 0.735 5.079 4.340 0.007 0.000 0.265 284 L C -0.137 176.581 176.870 -0.253 0.000 0.954 284 L CA -0.971 53.854 54.840 -0.026 0.000 0.844 284 L CB 1.533 43.678 42.059 0.143 0.000 1.302 284 L HN 0.223 nan 8.230 nan 0.000 0.405 285 R N 3.131 123.526 120.500 -0.176 0.000 2.604 285 R HA 0.638 4.982 4.340 0.007 0.000 0.287 285 R C -0.813 175.460 176.300 -0.045 0.000 0.970 285 R CA -0.940 55.088 56.100 -0.120 0.000 0.946 285 R CB 1.975 32.211 30.300 -0.108 0.000 1.127 285 R HN 0.520 nan 8.270 nan 0.000 0.473 286 R N 2.133 122.417 120.500 -0.361 0.000 2.437 286 R HA 0.347 4.691 4.340 0.007 0.000 0.310 286 R C -0.867 175.125 176.300 -0.514 0.000 0.955 286 R CA -0.600 55.067 56.100 -0.721 0.000 0.851 286 R CB 1.117 30.503 30.300 -1.524 0.000 1.161 286 R HN 0.565 nan 8.270 nan 0.000 0.446 287 R N 2.644 122.824 120.500 -0.533 0.000 2.494 287 R HA 0.296 4.640 4.340 0.007 0.000 0.305 287 R C -1.237 174.754 176.300 -0.514 0.000 0.959 287 R CA -0.921 54.880 56.100 -0.499 0.000 0.864 287 R CB 1.838 31.773 30.300 -0.610 0.000 1.159 287 R HN 0.515 nan 8.270 nan 0.000 0.446 288 D N 3.886 124.050 120.400 -0.393 0.000 2.280 288 D HA 0.252 4.896 4.640 0.007 0.000 0.236 288 D C 0.124 176.259 176.300 -0.274 0.000 1.082 288 D CA -0.258 53.545 54.000 -0.329 0.000 0.834 288 D CB 1.516 42.161 40.800 -0.258 0.000 1.100 288 D HN 0.197 nan 8.370 nan 0.000 0.486 289 L N 1.013 122.078 121.223 -0.264 0.000 2.421 289 L HA 0.156 4.500 4.340 0.007 0.000 0.263 289 L C 2.034 178.816 176.870 -0.146 0.000 1.122 289 L CA -0.562 54.154 54.840 -0.208 0.000 0.804 289 L CB 1.090 43.026 42.059 -0.204 0.000 1.150 289 L HN 0.394 nan 8.230 nan 0.000 0.457 290 S N -0.343 115.285 115.700 -0.119 0.000 2.419 290 S HA -0.185 4.289 4.470 0.007 0.000 0.235 290 S C 1.507 176.063 174.600 -0.074 0.000 1.019 290 S CA 1.093 59.239 58.200 -0.090 0.000 0.982 290 S CB -0.758 62.395 63.200 -0.079 0.000 0.789 290 S HN 0.871 nan 8.310 nan 0.000 0.490 291 c N 0.417 118.976 118.600 -0.069 0.000 2.578 291 c HA 0.730 5.304 4.570 0.007 0.000 0.285 291 c C 1.758 175.815 174.090 -0.054 0.000 1.297 291 c CA -0.659 55.640 56.329 -0.051 0.000 1.690 291 c CB -1.451 41.039 42.510 -0.034 0.000 1.773 291 c HN 1.081 nan 8.230 nan 0.000 0.594 292 G N 1.172 109.927 108.800 -0.076 0.000 2.182 292 G HA2 -0.234 3.730 3.960 0.007 0.000 0.248 292 G HA3 -0.234 3.730 3.960 0.007 0.000 0.248 292 G C -0.233 174.617 174.900 -0.082 0.000 1.042 292 G CA 0.454 45.508 45.100 -0.077 0.000 0.775 292 G HN 1.090 nan 8.290 nan 0.000 0.501 293 I N -0.351 120.152 120.570 -0.112 0.000 2.530 293 I HA 0.764 4.938 4.170 0.007 0.000 0.297 293 I C -0.234 175.734 176.117 -0.248 0.000 1.011 293 I CA -0.869 60.351 61.300 -0.133 0.000 1.107 293 I CB 2.011 39.951 38.000 -0.100 0.000 1.285 293 I HN 0.038 nan 8.210 nan 0.000 0.436 294 S N 5.812 121.338 115.700 -0.289 0.000 2.537 294 S HA 0.698 5.172 4.470 0.007 0.000 0.301 294 S C -0.601 173.551 174.600 -0.746 0.000 1.092 294 S CA -0.624 57.266 58.200 -0.517 0.000 1.048 294 S CB 1.895 64.786 63.200 -0.514 0.000 1.053 294 S HN 0.555 nan 8.310 nan 0.000 0.501 295 V N 0.552 119.902 119.914 -0.940 0.000 3.001 295 V HA 0.782 4.906 4.120 0.007 0.000 0.314 295 V C -1.965 173.637 176.094 -0.821 0.000 1.099 295 V CA -0.895 60.889 62.300 -0.860 0.000 0.989 295 V CB 1.163 32.444 31.823 -0.904 0.000 1.040 295 V HN 0.825 nan 8.190 nan 0.000 0.434 296 Y N 1.381 121.721 120.300 0.067 0.000 2.442 296 Y HA 0.953 5.507 4.550 0.007 0.000 0.344 296 Y C 0.673 176.472 175.900 -0.167 0.000 0.976 296 Y CA 0.255 58.400 58.100 0.074 0.000 1.040 296 Y CB 2.383 40.901 38.460 0.096 0.000 1.228 296 Y HN 1.265 nan 8.280 nan 0.000 0.451 297 G N 0.766 109.327 108.800 -0.398 0.000 2.552 297 G HA2 0.260 4.224 3.960 0.007 0.000 0.137 297 G HA3 0.260 4.224 3.960 0.007 0.000 0.137 297 G C -2.005 172.296 174.900 -0.999 0.000 1.135 297 G CA -0.513 43.791 45.100 -1.327 0.000 1.047 297 G HN 0.631 nan 8.290 nan 0.000 0.501 298 H N -0.160 118.057 119.070 -1.423 0.000 3.094 298 H HA 0.565 5.125 4.556 0.007 0.000 0.346 298 H C -0.546 174.557 175.328 -0.376 0.000 1.238 298 H CA 0.466 56.197 56.048 -0.529 0.000 1.209 298 H CB 1.841 31.574 29.762 -0.048 0.000 1.911 298 H HN 0.888 nan 8.280 nan 0.000 0.540 299 T N 0.372 114.949 114.554 0.037 0.000 2.918 299 T HA 0.688 5.042 4.350 0.007 0.000 0.283 299 T C 0.494 175.298 174.700 0.173 0.000 1.001 299 T CA -0.601 61.491 62.100 -0.014 0.000 1.041 299 T CB 1.913 70.656 68.868 -0.209 0.000 1.028 299 T HN 0.634 nan 8.240 nan 0.000 0.511 300 G N 0.210 109.064 108.800 0.090 0.000 2.638 300 G HA2 0.592 4.556 3.960 0.007 0.000 0.302 300 G HA3 0.592 4.556 3.960 0.007 0.000 0.302 300 G C -1.154 173.871 174.900 0.209 0.000 1.365 300 G CA -0.755 44.455 45.100 0.183 0.000 0.987 300 G HN 0.834 nan 8.290 nan 0.000 0.495 301 T N 0.274 114.970 114.554 0.236 0.000 2.886 301 T HA 0.721 5.075 4.350 0.007 0.000 0.292 301 T C -1.104 173.746 174.700 0.250 0.000 1.012 301 T CA -0.562 61.702 62.100 0.274 0.000 0.982 301 T CB 1.870 70.913 68.868 0.292 0.000 1.018 301 T HN 0.922 nan 8.240 nan 0.000 0.451 302 V N 2.441 122.483 119.914 0.215 0.000 3.204 302 V HA 0.438 4.562 4.120 0.007 0.000 0.298 302 V C -1.571 174.605 176.094 0.136 0.000 1.328 302 V CA -1.038 61.423 62.300 0.269 0.000 1.035 302 V CB 2.514 34.485 31.823 0.247 0.000 1.095 302 V HN 0.858 nan 8.190 nan 0.000 0.442 303 Q N 2.540 122.386 119.800 0.077 0.000 2.247 303 Q HA 0.467 4.811 4.340 0.007 0.000 0.288 303 Q C 1.068 176.932 176.000 -0.227 0.000 1.079 303 Q CA 1.622 57.301 55.803 -0.207 0.000 0.932 303 Q CB 0.411 28.879 28.738 -0.451 0.000 1.133 303 Q HN 1.643 nan 8.270 nan 0.000 0.377 304 G N 1.688 110.265 108.800 -0.372 0.000 2.176 304 G HA2 -0.275 3.689 3.960 0.007 0.000 0.253 304 G HA3 -0.275 3.689 3.960 0.007 0.000 0.253 304 G C -0.651 173.840 174.900 -0.682 0.000 0.979 304 G CA -0.261 44.506 45.100 -0.555 0.000 0.641 304 G HN 0.511 nan 8.290 nan 0.000 0.530 305 Y N -1.103 119.078 120.300 -0.199 0.000 2.433 305 Y HA 0.666 5.220 4.550 0.007 0.000 0.337 305 Y C -0.715 175.148 175.900 -0.061 0.000 1.026 305 Y CA -1.366 56.680 58.100 -0.090 0.000 1.037 305 Y CB 1.519 40.011 38.460 0.052 0.000 1.245 305 Y HN 0.071 nan 8.280 nan 0.000 0.443 306 Y N 1.436 121.836 120.300 0.167 0.000 2.341 306 Y HA 0.614 5.168 4.550 0.007 0.000 0.338 306 Y C -0.069 175.898 175.900 0.112 0.000 0.965 306 Y CA -1.360 56.807 58.100 0.111 0.000 1.108 306 Y CB 2.293 40.814 38.460 0.101 0.000 1.180 306 Y HN 0.487 nan 8.280 nan 0.000 0.458 307 T N 3.900 118.606 114.554 0.254 0.000 2.841 307 T HA 0.516 4.870 4.350 0.007 0.000 0.283 307 T C -1.497 173.260 174.700 0.095 0.000 1.000 307 T CA -0.709 61.522 62.100 0.218 0.000 0.977 307 T CB 0.764 69.821 68.868 0.316 0.000 0.979 307 T HN 0.235 nan 8.240 nan 0.000 0.446 308 Y N 1.129 121.562 120.300 0.221 0.000 2.331 308 Y HA 0.617 5.171 4.550 0.006 0.000 0.334 308 Y C 0.013 176.081 175.900 0.280 0.000 0.960 308 Y CA -1.013 57.265 58.100 0.297 0.000 1.130 308 Y CB 1.768 40.389 38.460 0.268 0.000 1.164 308 Y HN 0.802 nan 8.280 nan 0.000 0.458 309 A N 4.892 127.845 122.820 0.222 0.000 2.410 309 A HA 0.816 5.140 4.320 0.007 0.000 0.289 309 A C -1.673 175.570 177.584 -0.569 0.000 1.200 309 A CA -0.424 51.633 52.037 0.034 0.000 0.751 309 A CB 0.090 19.201 19.000 0.184 0.000 1.161 309 A HN 0.569 nan 8.150 nan 0.000 0.459 310 F N 0.907 120.819 119.950 -0.063 0.000 2.599 310 F HA 0.810 5.341 4.527 0.007 0.000 0.311 310 F C 0.373 176.247 175.800 0.124 0.000 1.076 310 F CA -0.220 57.710 58.000 -0.117 0.000 0.937 310 F CB 2.571 41.531 39.000 -0.067 0.000 1.282 310 F HN 0.757 nan 8.300 nan 0.000 0.460 311 A N 0.615 123.589 122.820 0.258 0.000 2.515 311 A HA 0.754 5.078 4.320 0.007 0.000 0.296 311 A C -0.637 177.098 177.584 0.250 0.000 1.094 311 A CA -0.568 51.679 52.037 0.351 0.000 0.718 311 A CB 1.247 20.421 19.000 0.290 0.000 1.307 311 A HN 0.844 nan 8.150 nan 0.000 0.408 312 S N 0.688 116.569 115.700 0.303 0.000 2.608 312 S HA 0.185 4.659 4.470 0.007 0.000 0.261 312 S C 1.135 175.892 174.600 0.261 0.000 1.314 312 S CA 0.130 58.457 58.200 0.212 0.000 0.992 312 S CB 0.736 64.096 63.200 0.266 0.000 0.935 312 S HN 0.796 nan 8.310 nan 0.000 0.564 313 K N 0.964 121.527 120.400 0.271 0.000 2.160 313 K HA -0.199 4.125 4.320 0.007 0.000 0.206 313 K C 0.797 177.392 176.600 -0.008 0.000 1.047 313 K CA 2.178 58.504 56.287 0.066 0.000 0.930 313 K CB -0.765 31.802 32.500 0.113 0.000 0.720 313 K HN 0.908 nan 8.250 nan 0.000 0.450 314 D N -2.145 118.285 120.400 0.051 0.000 2.349 314 D HA 0.090 4.734 4.640 0.007 0.000 0.214 314 D C 1.100 177.426 176.300 0.044 0.000 1.063 314 D CA 0.730 54.748 54.000 0.030 0.000 0.847 314 D CB 0.077 40.899 40.800 0.038 0.000 0.933 314 D HN 0.306 nan 8.370 nan 0.000 0.513 315 G N 0.861 109.712 108.800 0.084 0.000 2.184 315 G HA2 -0.410 3.554 3.960 0.007 0.000 0.264 315 G HA3 -0.410 3.554 3.960 0.007 0.000 0.264 315 G C 1.101 176.067 174.900 0.109 0.000 0.975 315 G CA 0.537 45.696 45.100 0.098 0.000 0.642 315 G HN 0.439 nan 8.290 nan 0.000 0.536 316 K N -0.474 119.991 120.400 0.108 0.000 2.288 316 K HA 0.051 4.375 4.320 0.007 0.000 0.201 316 K C 1.399 178.065 176.600 0.112 0.000 1.048 316 K CA 0.741 57.085 56.287 0.094 0.000 0.956 316 K CB 0.188 32.735 32.500 0.078 0.000 0.746 316 K HN 0.404 nan 8.250 nan 0.000 0.461 317 R N 0.998 121.598 120.500 0.167 0.000 2.513 317 R HA 0.169 4.513 4.340 0.007 0.000 0.301 317 R C -1.412 175.036 176.300 0.246 0.000 0.968 317 R CA -0.345 55.843 56.100 0.147 0.000 0.872 317 R CB 1.589 31.950 30.300 0.102 0.000 1.177 317 R HN -0.027 nan 8.270 nan 0.000 0.444 318 S N 1.771 117.569 115.700 0.163 0.000 2.548 318 S HA 0.725 5.199 4.470 0.007 0.000 0.286 318 S C -1.011 173.677 174.600 0.146 0.000 1.098 318 S CA -0.723 57.624 58.200 0.244 0.000 0.930 318 S CB 2.282 65.629 63.200 0.245 0.000 1.070 318 S HN 0.266 nan 8.310 nan 0.000 0.480 319 V N 1.378 121.426 119.914 0.222 0.000 2.760 319 V HA 0.711 4.835 4.120 0.007 0.000 0.309 319 V C -0.672 175.571 176.094 0.247 0.000 1.077 319 V CA -0.491 61.898 62.300 0.149 0.000 0.910 319 V CB 2.281 34.145 31.823 0.067 0.000 1.008 319 V HN 1.072 nan 8.190 nan 0.000 0.424 320 T N 3.318 118.003 114.554 0.219 0.000 2.879 320 T HA 0.786 5.140 4.350 0.007 0.000 0.290 320 T C -0.395 174.429 174.700 0.207 0.000 0.993 320 T CA -0.300 61.963 62.100 0.272 0.000 0.975 320 T CB 1.664 70.733 68.868 0.334 0.000 0.981 320 T HN 1.041 nan 8.240 nan 0.000 0.439 321 A N 3.622 126.575 122.820 0.223 0.000 2.365 321 A HA 0.918 5.242 4.320 0.007 0.000 0.318 321 A C -1.343 176.302 177.584 0.101 0.000 1.091 321 A CA -0.761 51.359 52.037 0.137 0.000 0.763 321 A CB 1.354 20.425 19.000 0.118 0.000 1.248 321 A HN 0.716 nan 8.150 nan 0.000 0.442 322 L N 1.776 122.984 121.223 -0.026 0.000 2.464 322 L HA 0.810 5.155 4.340 0.007 0.000 0.266 322 L C -0.862 175.989 176.870 -0.031 0.000 0.965 322 L CA -0.249 54.501 54.840 -0.151 0.000 0.833 322 L CB 1.518 43.166 42.059 -0.685 0.000 1.296 322 L HN 1.025 nan 8.230 nan 0.000 0.405 323 A N 3.548 126.412 122.820 0.074 0.000 2.318 323 A HA 0.520 4.844 4.320 0.007 0.000 0.317 323 A C 0.008 177.630 177.584 0.064 0.000 1.159 323 A CA -0.693 51.399 52.037 0.092 0.000 0.799 323 A CB 0.649 19.744 19.000 0.159 0.000 1.194 323 A HN 0.747 nan 8.150 nan 0.000 0.479 324 N N 1.983 120.694 118.700 0.019 0.000 2.878 324 N HA 0.106 4.851 4.740 0.007 0.000 0.282 324 N C -0.278 175.146 175.510 -0.145 0.000 1.284 324 N CA 0.298 53.293 53.050 -0.092 0.000 1.053 324 N CB 0.344 38.808 38.487 -0.039 0.000 1.382 324 N HN 0.423 nan 8.380 nan 0.000 0.529 325 T N -1.225 113.238 114.554 -0.153 0.000 2.841 325 T HA 0.668 5.022 4.350 0.007 0.000 0.296 325 T C -1.322 173.083 174.700 -0.491 0.000 1.166 325 T CA -0.468 61.502 62.100 -0.217 0.000 1.007 325 T CB 1.289 70.109 68.868 -0.079 0.000 1.253 325 T HN 0.433 nan 8.240 nan 0.000 0.511 326 S N 1.591 116.956 115.700 -0.558 0.000 2.685 326 S HA 0.597 5.071 4.470 0.007 0.000 0.282 326 S C -0.233 174.129 174.600 -0.397 0.000 1.159 326 S CA -0.357 57.265 58.200 -0.963 0.000 0.833 326 S CB 1.192 63.933 63.200 -0.765 0.000 1.151 326 S HN 1.103 nan 8.310 nan 0.000 0.485 327 N N 0.685 119.264 118.700 -0.203 0.000 2.738 327 N HA -0.194 4.550 4.740 0.007 0.000 0.249 327 N C -1.043 174.503 175.510 0.061 0.000 1.047 327 N CA 1.016 54.064 53.050 -0.003 0.000 0.707 327 N CB -1.555 36.890 38.487 -0.070 0.000 0.937 327 N HN 0.778 nan 8.380 nan 0.000 0.545 328 N N -0.127 118.695 118.700 0.203 0.000 2.653 328 N HA 0.172 4.916 4.740 0.007 0.000 0.261 328 N C 0.937 176.574 175.510 0.212 0.000 1.216 328 N CA 0.102 53.254 53.050 0.169 0.000 0.784 328 N CB 0.619 39.186 38.487 0.134 0.000 1.327 328 N HN 0.078 nan 8.380 nan 0.000 0.539 329 V N 1.034 121.013 119.914 0.109 0.000 2.490 329 V HA -0.097 4.027 4.120 0.007 0.000 0.250 329 V C 1.763 177.861 176.094 0.007 0.000 1.061 329 V CA 1.279 63.602 62.300 0.039 0.000 1.064 329 V CB -0.403 31.429 31.823 0.015 0.000 0.670 329 V HN 0.366 nan 8.190 nan 0.000 0.461 330 N N 1.183 119.897 118.700 0.022 0.000 2.043 330 N HA -0.120 4.624 4.740 0.007 0.000 0.193 330 N C 1.878 177.389 175.510 0.003 0.000 1.037 330 N CA 1.933 54.985 53.050 0.003 0.000 0.851 330 N CB -0.736 37.754 38.487 0.004 0.000 1.027 330 N HN 0.489 nan 8.380 nan 0.000 0.422 331 V N 1.593 121.536 119.914 0.048 0.000 2.287 331 V HA -0.193 3.931 4.120 0.007 0.000 0.248 331 V C 2.425 178.525 176.094 0.010 0.000 1.053 331 V CA 1.126 63.469 62.300 0.072 0.000 1.027 331 V CB -0.580 31.346 31.823 0.172 0.000 0.646 331 V HN 0.199 nan 8.190 nan 0.000 0.447 332 L N 0.757 121.911 121.223 -0.116 0.000 2.012 332 L HA -0.211 4.133 4.340 0.007 0.000 0.210 332 L C 2.028 178.829 176.870 -0.116 0.000 1.073 332 L CA 2.304 56.911 54.840 -0.388 0.000 0.748 332 L CB -0.999 40.665 42.059 -0.657 0.000 0.891 332 L HN 0.404 nan 8.230 nan 0.000 0.431 333 N N -1.910 116.734 118.700 -0.093 0.000 2.142 333 N HA -0.164 4.580 4.740 0.007 0.000 0.186 333 N C 1.543 176.993 175.510 -0.100 0.000 1.023 333 N CA 1.575 54.579 53.050 -0.077 0.000 0.852 333 N CB -0.175 38.274 38.487 -0.063 0.000 0.998 333 N HN 0.348 nan 8.380 nan 0.000 0.424 334 T N 1.212 115.718 114.554 -0.080 0.000 2.746 334 T HA -0.080 4.274 4.350 0.007 0.000 0.267 334 T C 1.844 176.462 174.700 -0.137 0.000 1.039 334 T CA 0.943 62.990 62.100 -0.087 0.000 1.142 334 T CB -0.083 68.755 68.868 -0.050 0.000 0.866 334 T HN 0.171 nan 8.240 nan 0.000 0.444 335 M N 1.092 120.611 119.600 -0.135 0.000 2.279 335 M HA 0.043 4.527 4.480 0.007 0.000 0.264 335 M C 2.690 178.623 176.300 -0.611 0.000 1.062 335 M CA 0.891 56.059 55.300 -0.220 0.000 1.099 335 M CB -1.419 31.169 32.600 -0.021 0.000 1.394 335 M HN 0.296 nan 8.290 nan 0.000 0.426 336 A N 0.212 122.611 122.820 -0.703 0.000 2.070 336 A HA -0.150 4.174 4.320 0.007 0.000 0.220 336 A C 2.245 179.530 177.584 -0.497 0.000 1.159 336 A CA 1.153 52.656 52.037 -0.891 0.000 0.656 336 A CB -0.581 18.181 19.000 -0.398 0.000 0.800 336 A HN 0.489 nan 8.150 nan 0.000 0.453 337 R N -0.246 120.063 120.500 -0.319 0.000 2.237 337 R HA -0.093 4.251 4.340 0.007 0.000 0.219 337 R C 2.236 178.425 176.300 -0.184 0.000 1.080 337 R CA 1.533 57.510 56.100 -0.205 0.000 0.995 337 R CB -0.773 29.443 30.300 -0.140 0.000 0.875 337 R HN 0.787 nan 8.270 nan 0.000 0.462 338 T N -0.259 114.164 114.554 -0.219 0.000 2.803 338 T HA -0.126 4.228 4.350 0.007 0.000 0.269 338 T C 1.954 176.586 174.700 -0.114 0.000 1.052 338 T CA 1.017 63.027 62.100 -0.150 0.000 1.136 338 T CB -0.296 68.496 68.868 -0.127 0.000 0.864 338 T HN 0.165 nan 8.240 nan 0.000 0.467 339 L N 0.350 121.493 121.223 -0.133 0.000 2.056 339 L HA -0.016 4.328 4.340 0.007 0.000 0.207 339 L C 3.236 180.142 176.870 0.060 0.000 1.078 339 L CA 1.335 56.188 54.840 0.022 0.000 0.749 339 L CB -0.576 41.395 42.059 -0.146 0.000 0.901 339 L HN 0.236 nan 8.230 nan 0.000 0.433 340 E N 0.124 120.288 120.200 -0.059 0.000 2.051 340 E HA -0.150 4.204 4.350 0.007 0.000 0.192 340 E C 2.382 178.960 176.600 -0.036 0.000 0.991 340 E CA 1.411 57.783 56.400 -0.047 0.000 0.799 340 E CB -0.133 29.517 29.700 -0.083 0.000 0.748 340 E HN 0.357 nan 8.360 nan 0.000 0.449 341 S N 0.855 116.515 115.700 -0.067 0.000 2.383 341 S HA -0.096 4.378 4.470 0.007 0.000 0.227 341 S C 2.061 176.588 174.600 -0.122 0.000 1.026 341 S CA 1.036 59.189 58.200 -0.080 0.000 0.981 341 S CB -0.084 63.068 63.200 -0.079 0.000 0.818 341 S HN 0.379 nan 8.310 nan 0.000 0.472 342 A N 0.197 122.913 122.820 -0.174 0.000 1.929 342 A HA 0.124 4.448 4.320 0.007 0.000 0.216 342 A C 1.701 179.005 177.584 -0.466 0.000 1.176 342 A CA 1.088 52.902 52.037 -0.372 0.000 0.628 342 A CB -0.470 18.244 19.000 -0.477 0.000 0.816 342 A HN 0.484 nan 8.150 nan 0.000 0.444 343 F N -1.866 118.025 119.950 -0.099 0.000 2.500 343 F HA 0.070 4.601 4.527 0.007 0.000 0.285 343 F C 2.302 178.055 175.800 -0.079 0.000 1.088 343 F CA 0.473 58.423 58.000 -0.083 0.000 1.432 343 F CB -0.267 38.679 39.000 -0.090 0.000 1.131 343 F HN 0.179 nan 8.300 nan 0.000 0.582 344 c N -0.140 118.515 118.600 0.092 0.000 2.533 344 c HA 0.550 5.124 4.570 0.007 0.000 0.272 344 c C 1.515 175.601 174.090 -0.007 0.000 1.371 344 c CA 0.428 56.774 56.329 0.027 0.000 1.758 344 c CB -1.207 41.302 42.510 -0.002 0.000 1.972 344 c HN 0.747 nan 8.230 nan 0.000 0.522 345 G N 0.770 109.552 108.800 -0.031 0.000 2.642 345 G HA2 -0.185 3.779 3.960 0.007 0.000 0.231 345 G HA3 -0.185 3.779 3.960 0.007 0.000 0.231 345 G C -0.645 174.234 174.900 -0.034 0.000 1.338 345 G CA -0.669 44.406 45.100 -0.042 0.000 0.883 345 G HN 0.458 nan 8.290 nan 0.000 0.570 346 K N 1.931 122.314 120.400 -0.028 0.000 2.401 346 K HA 0.328 4.652 4.320 0.007 0.000 0.278 346 K C -1.062 175.525 176.600 -0.022 0.000 1.018 346 K CA -0.432 55.841 56.287 -0.024 0.000 0.981 346 K CB 0.508 32.997 32.500 -0.017 0.000 0.933 346 K HN 0.529 nan 8.250 nan 0.000 0.477 347 P HA 0.000 nan 4.420 nan 0.000 0.216 347 P CA 0.000 63.086 63.100 -0.023 0.000 0.800 347 P CB 0.000 31.684 31.700 -0.027 0.000 0.726