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 1i3m_1_B DATA FIRST_RESID 2 DATA SEQUENCE AEKVLVTGGA GYIGSHTVLE LLEAGYLPVV IDNFHNAFRG GGSLPESLRR DATA SEQUENCE VQELTGRSVE FEEMDILDQG ALQRLFKKYS FMAVIHFAGL KAMGESVQKP DATA SEQUENCE LDYYRVNLTG TIQLLEIMKA HGVKNLVFSS SATVYGNPQY LPLDEAHPTG DATA SEQUENCE GCTNPYGKSK FFIEEMIRDL CQADKTWNVV LLRYFNPTGA HASGCIGEDP DATA SEQUENCE QGIPNNLMPY VSQVAIGRRE ALNVFGNDYD TEDGTGVRDY IHVVDLAKGH DATA SEQUENCE IAALRKLKEQ CGCRIYNLGT GTGYSVLQMV QAMEKASGKK IPYKVVARRE DATA SEQUENCE GDVAACYANP SLAQEELGWT AALGLDRMCE DLWRWQKQNP SGFGT 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.617 177.584 0.054 0.000 1.274 2 A CA 0.000 52.062 52.037 0.042 0.000 0.836 2 A CB 0.000 19.011 19.000 0.019 0.000 0.831 3 E N 0.061 120.298 120.200 0.062 0.000 2.717 3 E HA 0.173 4.527 4.350 0.005 0.000 0.204 3 E C -0.125 176.549 176.600 0.124 0.000 0.911 3 E CA 0.394 56.840 56.400 0.077 0.000 1.370 3 E CB -0.322 29.406 29.700 0.047 0.000 1.315 3 E HN 0.548 nan 8.360 nan 0.000 0.643 4 K N 1.428 121.905 120.400 0.130 0.000 2.258 4 K HA 0.407 4.731 4.320 0.005 0.000 0.264 4 K C -0.203 176.567 176.600 0.283 0.000 1.007 4 K CA -0.331 56.075 56.287 0.199 0.000 0.941 4 K CB 1.756 34.360 32.500 0.174 0.000 0.966 4 K HN -0.064 nan 8.250 nan 0.000 0.480 5 V N 3.343 123.369 119.914 0.187 0.000 2.409 5 V HA 0.143 4.266 4.120 0.005 0.000 0.291 5 V C -0.402 175.622 176.094 -0.118 0.000 1.020 5 V CA -0.980 61.349 62.300 0.048 0.000 0.848 5 V CB 1.307 33.135 31.823 0.009 0.000 0.990 5 V HN 0.529 nan 8.190 nan 0.000 0.430 6 L N 7.077 128.024 121.223 -0.460 0.000 2.331 6 L HA 0.550 4.893 4.340 0.005 0.000 0.278 6 L C -0.286 176.412 176.870 -0.287 0.000 1.106 6 L CA 0.481 54.910 54.840 -0.684 0.000 0.824 6 L CB 1.362 42.587 42.059 -1.390 0.000 1.142 6 L HN 0.449 nan 8.230 nan 0.000 0.443 7 V N 4.387 124.209 119.914 -0.154 0.000 2.304 7 V HA 0.345 4.469 4.120 0.005 0.000 0.278 7 V C 0.322 176.459 176.094 0.070 0.000 1.018 7 V CA -0.358 61.953 62.300 0.018 0.000 0.814 7 V CB 1.019 32.896 31.823 0.091 0.000 1.021 7 V HN 0.914 nan 8.190 nan 0.000 0.440 8 T N 1.085 115.717 114.554 0.130 0.000 2.913 8 T HA 0.510 4.863 4.350 0.005 0.000 0.297 8 T C 1.190 176.041 174.700 0.251 0.000 1.029 8 T CA 0.519 62.728 62.100 0.181 0.000 1.104 8 T CB 1.337 70.383 68.868 0.297 0.000 0.964 8 T HN 1.856 nan 8.240 nan 0.000 0.532 9 G N 1.720 110.624 108.800 0.173 0.000 2.258 9 G HA2 -0.201 3.762 3.960 0.005 0.000 0.274 9 G HA3 -0.201 3.762 3.960 0.005 0.000 0.274 9 G C 1.013 175.961 174.900 0.080 0.000 1.021 9 G CA 0.295 45.478 45.100 0.139 0.000 0.798 9 G HN 1.499 nan 8.290 nan 0.000 0.507 10 G N -0.469 108.376 108.800 0.075 0.000 2.535 10 G HA2 0.257 4.220 3.960 0.005 0.000 0.218 10 G HA3 0.257 4.220 3.960 0.005 0.000 0.218 10 G C 1.554 176.388 174.900 -0.110 0.000 1.122 10 G CA 1.618 46.708 45.100 -0.016 0.000 0.769 10 G HN 1.543 nan 8.290 nan 0.000 0.549 11 A N 0.029 122.786 122.820 -0.105 0.000 2.238 11 A HA 0.561 4.884 4.320 0.005 0.000 0.210 11 A C 1.627 179.128 177.584 -0.138 0.000 1.179 11 A CA 0.746 52.669 52.037 -0.190 0.000 0.827 11 A CB -0.084 18.732 19.000 -0.308 0.000 0.856 11 A HN 0.468 nan 8.150 nan 0.000 0.488 12 G N -2.113 106.629 108.800 -0.097 0.000 2.553 12 G HA2 0.260 4.223 3.960 0.005 0.000 0.278 12 G HA3 0.260 4.223 3.960 0.005 0.000 0.278 12 G C 0.699 175.604 174.900 0.007 0.000 1.349 12 G CA 0.115 45.205 45.100 -0.017 0.000 1.037 12 G HN 0.196 nan 8.290 nan 0.000 0.508 13 Y N -0.098 120.158 120.300 -0.074 0.000 2.049 13 Y HA -0.140 4.413 4.550 0.005 0.000 0.277 13 Y C 2.635 178.479 175.900 -0.092 0.000 1.143 13 Y CA 1.862 59.930 58.100 -0.053 0.000 1.115 13 Y CB -0.466 37.959 38.460 -0.057 0.000 0.975 13 Y HN 0.274 nan 8.280 nan 0.000 0.487 14 I N -0.229 120.077 120.570 -0.440 0.000 2.286 14 I HA -0.152 4.021 4.170 0.005 0.000 0.245 14 I C 2.683 178.250 176.117 -0.917 0.000 1.104 14 I CA 1.181 62.043 61.300 -0.731 0.000 1.397 14 I CB -1.108 36.509 38.000 -0.638 0.000 1.072 14 I HN 0.332 nan 8.210 nan 0.000 0.417 15 G N 1.111 109.214 108.800 -1.162 0.000 2.446 15 G HA2 -0.305 3.659 3.960 0.005 0.000 0.217 15 G HA3 -0.305 3.659 3.960 0.005 0.000 0.217 15 G C 1.843 176.415 174.900 -0.547 0.000 1.168 15 G CA 1.250 45.582 45.100 -1.280 0.000 0.771 15 G HN 0.506 nan 8.290 nan 0.000 0.551 16 S N 0.292 115.782 115.700 -0.349 0.000 2.382 16 S HA -0.163 4.310 4.470 0.005 0.000 0.228 16 S C 2.058 176.479 174.600 -0.299 0.000 1.027 16 S CA 1.717 59.753 58.200 -0.274 0.000 0.991 16 S CB -0.687 62.366 63.200 -0.245 0.000 0.823 16 S HN 0.524 nan 8.310 nan 0.000 0.469 17 H N 1.360 120.259 119.070 -0.286 0.000 2.423 17 H HA 0.065 4.624 4.556 0.005 0.000 0.297 17 H C 2.379 177.594 175.328 -0.189 0.000 1.075 17 H CA 1.928 57.848 56.048 -0.214 0.000 1.342 17 H CB -0.599 29.017 29.762 -0.243 0.000 1.395 17 H HN 0.434 nan 8.280 nan 0.000 0.530 18 T N -0.367 114.080 114.554 -0.179 0.000 2.857 18 T HA -0.105 4.248 4.350 0.005 0.000 0.266 18 T C 2.290 176.947 174.700 -0.071 0.000 1.048 18 T CA 1.061 63.081 62.100 -0.134 0.000 1.139 18 T CB -0.348 68.395 68.868 -0.208 0.000 0.874 18 T HN 0.087 nan 8.240 nan 0.000 0.455 19 V N 1.774 121.624 119.914 -0.107 0.000 2.332 19 V HA -0.157 3.966 4.120 0.005 0.000 0.248 19 V C 2.374 178.437 176.094 -0.051 0.000 1.055 19 V CA 1.510 63.772 62.300 -0.064 0.000 1.038 19 V CB -0.679 31.092 31.823 -0.087 0.000 0.651 19 V HN 0.408 nan 8.190 nan 0.000 0.450 20 L N -0.212 120.956 121.223 -0.091 0.000 2.012 20 L HA -0.182 4.161 4.340 0.005 0.000 0.210 20 L C 2.755 179.626 176.870 0.002 0.000 1.073 20 L CA 1.826 56.619 54.840 -0.079 0.000 0.748 20 L CB -0.407 41.553 42.059 -0.165 0.000 0.891 20 L HN 0.298 nan 8.230 nan 0.000 0.431 21 E N 0.060 120.277 120.200 0.029 0.000 2.077 21 E HA -0.225 4.128 4.350 0.005 0.000 0.193 21 E C 2.308 178.967 176.600 0.099 0.000 0.989 21 E CA 1.415 57.862 56.400 0.078 0.000 0.800 21 E CB -0.421 29.334 29.700 0.091 0.000 0.746 21 E HN 0.557 nan 8.360 nan 0.000 0.452 22 L N 0.427 121.691 121.223 0.068 0.000 2.017 22 L HA -0.194 4.149 4.340 0.005 0.000 0.208 22 L C 2.632 179.621 176.870 0.197 0.000 1.073 22 L CA 0.951 55.860 54.840 0.115 0.000 0.745 22 L CB -0.478 41.598 42.059 0.028 0.000 0.894 22 L HN 0.096 nan 8.230 nan 0.000 0.432 23 L N -0.741 120.546 121.223 0.107 0.000 2.046 23 L HA -0.193 4.151 4.340 0.005 0.000 0.208 23 L C 2.663 179.588 176.870 0.091 0.000 1.077 23 L CA 1.081 55.974 54.840 0.089 0.000 0.747 23 L CB -0.545 41.537 42.059 0.038 0.000 0.896 23 L HN 0.288 nan 8.230 nan 0.000 0.432 24 E N 0.123 120.376 120.200 0.088 0.000 2.268 24 E HA -0.128 4.225 4.350 0.005 0.000 0.195 24 E C 1.984 178.642 176.600 0.098 0.000 0.995 24 E CA 1.140 57.590 56.400 0.083 0.000 0.836 24 E CB -0.002 29.749 29.700 0.085 0.000 0.763 24 E HN 0.466 nan 8.360 nan 0.000 0.491 25 A N -0.010 122.903 122.820 0.155 0.000 2.275 25 A HA 0.346 4.669 4.320 0.005 0.000 0.212 25 A C 1.595 179.210 177.584 0.053 0.000 1.201 25 A CA 0.848 52.985 52.037 0.166 0.000 0.843 25 A CB 0.063 19.267 19.000 0.341 0.000 0.873 25 A HN 0.250 nan 8.150 nan 0.000 0.492 26 G N -2.193 106.640 108.800 0.056 0.000 2.141 26 G HA2 -0.265 3.698 3.960 0.005 0.000 0.231 26 G HA3 -0.265 3.698 3.960 0.005 0.000 0.231 26 G C -0.037 174.817 174.900 -0.078 0.000 0.984 26 G CA 0.224 45.301 45.100 -0.039 0.000 0.660 26 G HN 0.428 nan 8.290 nan 0.000 0.525 27 Y N -0.791 119.529 120.300 0.034 0.000 2.334 27 Y HA 0.688 5.242 4.550 0.005 0.000 0.325 27 Y C 1.154 177.073 175.900 0.032 0.000 1.308 27 Y CA -0.722 57.400 58.100 0.037 0.000 1.389 27 Y CB 0.909 39.395 38.460 0.043 0.000 1.328 27 Y HN 0.048 nan 8.280 nan 0.000 0.532 28 L N 4.429 125.784 121.223 0.221 0.000 2.324 28 L HA 0.421 4.765 4.340 0.005 0.000 0.274 28 L C -2.642 174.297 176.870 0.116 0.000 1.012 28 L CA -1.944 52.974 54.840 0.130 0.000 0.859 28 L CB 1.034 43.151 42.059 0.097 0.000 1.224 28 L HN 0.295 nan 8.230 nan 0.000 0.429 29 P HA 0.394 nan 4.420 nan 0.000 0.285 29 P C -0.935 176.363 177.300 -0.003 0.000 1.269 29 P CA -0.609 62.514 63.100 0.039 0.000 0.844 29 P CB 2.492 34.208 31.700 0.027 0.000 1.094 30 V N 1.954 121.836 119.914 -0.053 0.000 2.482 30 V HA 0.267 4.390 4.120 0.005 0.000 0.295 30 V C -0.009 176.014 176.094 -0.118 0.000 1.026 30 V CA -0.658 61.553 62.300 -0.147 0.000 0.856 30 V CB 1.986 33.607 31.823 -0.337 0.000 1.001 30 V HN 0.232 nan 8.190 nan 0.000 0.424 31 V N 6.412 126.306 119.914 -0.034 0.000 2.483 31 V HA 0.627 4.750 4.120 0.005 0.000 0.295 31 V C -0.133 175.924 176.094 -0.062 0.000 1.035 31 V CA -0.571 61.748 62.300 0.031 0.000 0.896 31 V CB 1.794 33.727 31.823 0.183 0.000 0.986 31 V HN 0.831 nan 8.190 nan 0.000 0.447 32 I N 0.298 120.826 120.570 -0.069 0.000 2.689 32 I HA 0.865 5.038 4.170 0.005 0.000 0.299 32 I C -1.101 175.005 176.117 -0.017 0.000 1.059 32 I CA -0.337 60.856 61.300 -0.179 0.000 1.055 32 I CB 2.440 40.359 38.000 -0.135 0.000 1.243 32 I HN 0.563 nan 8.210 nan 0.000 0.425 33 D N 3.297 123.672 120.400 -0.042 0.000 2.685 33 D HA 0.131 4.774 4.640 0.005 0.000 0.236 33 D C -0.899 175.397 176.300 -0.007 0.000 1.233 33 D CA -0.328 53.673 54.000 0.002 0.000 0.760 33 D CB 2.039 42.817 40.800 -0.038 0.000 1.410 33 D HN 0.831 nan 8.370 nan 0.000 0.439 34 N N 1.896 120.624 118.700 0.046 0.000 2.203 34 N HA 0.053 4.796 4.740 0.005 0.000 0.207 34 N C 0.495 176.203 175.510 0.330 0.000 1.130 34 N CA -0.113 53.048 53.050 0.185 0.000 0.861 34 N CB -0.355 38.226 38.487 0.156 0.000 1.005 34 N HN 0.514 nan 8.380 nan 0.000 0.507 35 F N -0.522 119.524 119.950 0.161 0.000 2.914 35 F HA -0.295 4.235 4.527 0.005 0.000 0.304 35 F C 1.766 177.636 175.800 0.117 0.000 0.712 35 F CA 0.936 59.005 58.000 0.113 0.000 1.211 35 F CB -2.219 36.819 39.000 0.064 0.000 1.515 35 F HN 0.406 nan 8.300 nan 0.000 0.350 36 H N 0.555 119.721 119.070 0.159 0.000 2.387 36 H HA -0.128 4.431 4.556 0.005 0.000 0.299 36 H C 1.396 176.793 175.328 0.115 0.000 1.099 36 H CA 2.135 58.255 56.048 0.120 0.000 1.315 36 H CB 0.207 30.013 29.762 0.073 0.000 1.380 36 H HN 0.385 nan 8.280 nan 0.000 0.513 37 N N 0.026 118.753 118.700 0.046 0.000 2.588 37 N HA 0.308 5.051 4.740 0.005 0.000 0.298 37 N C -1.763 173.805 175.510 0.096 0.000 1.718 37 N CA 0.284 53.337 53.050 0.005 0.000 0.888 37 N CB 0.825 39.338 38.487 0.044 0.000 1.389 37 N HN 0.422 nan 8.380 nan 0.000 0.491 38 A N 0.126 123.029 122.820 0.138 0.000 2.515 38 A HA 0.562 4.885 4.320 0.005 0.000 0.298 38 A C -1.609 176.174 177.584 0.332 0.000 1.059 38 A CA -0.670 51.460 52.037 0.154 0.000 0.698 38 A CB 0.742 19.707 19.000 -0.058 0.000 1.289 38 A HN 0.270 nan 8.150 nan 0.000 0.404 39 F N 2.029 122.071 119.950 0.154 0.000 2.420 39 F HA 0.524 5.055 4.527 0.005 0.000 0.352 39 F C 0.862 176.767 175.800 0.175 0.000 1.108 39 F CA -0.223 57.877 58.000 0.165 0.000 1.162 39 F CB 0.761 39.862 39.000 0.168 0.000 1.118 39 F HN 0.661 nan 8.300 nan 0.000 0.510 40 R N 3.733 123.928 120.500 -0.507 0.000 2.438 40 R HA 0.326 4.669 4.340 0.005 0.000 0.287 40 R C 0.594 176.574 176.300 -0.533 0.000 1.077 40 R CA 0.068 55.898 56.100 -0.450 0.000 1.034 40 R CB 0.700 30.577 30.300 -0.704 0.000 0.993 40 R HN 0.940 nan 8.270 nan 0.000 0.459 41 G N 0.897 109.563 108.800 -0.223 0.000 2.508 41 G HA2 0.145 4.108 3.960 0.005 0.000 0.278 41 G HA3 0.145 4.108 3.960 0.005 0.000 0.278 41 G C 0.793 175.616 174.900 -0.128 0.000 1.389 41 G CA -0.125 44.906 45.100 -0.116 0.000 1.050 41 G HN 0.708 nan 8.290 nan 0.000 0.522 42 G N -1.358 107.408 108.800 -0.056 0.000 2.623 42 G HA2 0.391 4.354 3.960 0.005 0.000 0.214 42 G HA3 0.391 4.354 3.960 0.005 0.000 0.214 42 G C 0.787 175.654 174.900 -0.055 0.000 1.138 42 G CA 1.089 46.158 45.100 -0.051 0.000 0.794 42 G HN 0.888 nan 8.290 nan 0.000 0.535 43 G N 0.025 108.794 108.800 -0.053 0.000 2.940 43 G HA2 0.390 4.353 3.960 0.005 0.000 0.164 43 G HA3 0.390 4.353 3.960 0.005 0.000 0.164 43 G C 1.387 176.267 174.900 -0.034 0.000 1.326 43 G CA 0.798 45.877 45.100 -0.035 0.000 1.020 43 G HN 0.215 nan 8.290 nan 0.000 0.586 44 S N -0.746 114.958 115.700 0.007 0.000 2.357 44 S HA 0.095 4.569 4.470 0.005 0.000 0.221 44 S C 1.269 175.907 174.600 0.063 0.000 1.031 44 S CA 0.172 58.416 58.200 0.073 0.000 0.982 44 S CB -0.561 62.713 63.200 0.124 0.000 0.853 44 S HN 0.275 nan 8.310 nan 0.000 0.458 45 L N 2.915 124.103 121.223 -0.059 0.000 2.461 45 L HA 0.291 4.634 4.340 0.005 0.000 0.272 45 L C -2.446 174.283 176.870 -0.236 0.000 1.197 45 L CA -2.028 52.641 54.840 -0.285 0.000 0.836 45 L CB -0.132 41.789 42.059 -0.229 0.000 1.105 45 L HN 0.023 nan 8.230 nan 0.000 0.477 46 P HA 0.009 nan 4.420 nan 0.000 0.271 46 P C 0.265 177.417 177.300 -0.246 0.000 1.218 46 P CA -0.146 62.856 63.100 -0.162 0.000 0.780 46 P CB 0.760 32.212 31.700 -0.413 0.000 0.901 47 E N 2.533 122.620 120.200 -0.188 0.000 2.097 47 E HA -0.245 4.108 4.350 0.005 0.000 0.196 47 E C 1.771 178.065 176.600 -0.509 0.000 1.000 47 E CA 2.508 58.762 56.400 -0.243 0.000 0.804 47 E CB -0.786 28.908 29.700 -0.010 0.000 0.740 47 E HN 0.452 nan 8.360 nan 0.000 0.454 48 S N -0.074 115.104 115.700 -0.869 0.000 2.365 48 S HA -0.207 4.266 4.470 0.005 0.000 0.225 48 S C 2.122 176.488 174.600 -0.390 0.000 1.039 48 S CA 1.605 59.334 58.200 -0.785 0.000 1.033 48 S CB -0.743 62.079 63.200 -0.630 0.000 0.887 48 S HN 0.369 nan 8.310 nan 0.000 0.447 49 L N 0.754 121.765 121.223 -0.353 0.000 2.179 49 L HA 0.119 4.463 4.340 0.005 0.000 0.208 49 L C 3.104 179.852 176.870 -0.203 0.000 1.096 49 L CA 0.998 55.677 54.840 -0.269 0.000 0.779 49 L CB -0.489 41.389 42.059 -0.302 0.000 0.922 49 L HN 0.323 nan 8.230 nan 0.000 0.443 50 R N 0.672 121.051 120.500 -0.202 0.000 2.081 50 R HA -0.157 4.186 4.340 0.005 0.000 0.235 50 R C 2.449 178.693 176.300 -0.093 0.000 1.131 50 R CA 1.449 57.474 56.100 -0.124 0.000 0.960 50 R CB -0.021 30.218 30.300 -0.101 0.000 0.856 50 R HN 0.305 nan 8.270 nan 0.000 0.436 51 R N -0.395 120.042 120.500 -0.105 0.000 2.075 51 R HA -0.064 4.279 4.340 0.005 0.000 0.232 51 R C 2.301 178.540 176.300 -0.101 0.000 1.126 51 R CA 1.361 57.425 56.100 -0.061 0.000 0.963 51 R CB -0.295 30.010 30.300 0.009 0.000 0.858 51 R HN 0.092 nan 8.270 nan 0.000 0.435 52 V N 1.269 121.091 119.914 -0.153 0.000 2.392 52 V HA -0.292 3.832 4.120 0.005 0.000 0.249 52 V C 2.441 178.465 176.094 -0.116 0.000 1.059 52 V CA 1.794 63.989 62.300 -0.174 0.000 1.051 52 V CB -0.486 31.218 31.823 -0.198 0.000 0.658 52 V HN 0.383 nan 8.190 nan 0.000 0.455 53 Q N -0.482 119.264 119.800 -0.091 0.000 2.050 53 Q HA -0.248 4.095 4.340 0.005 0.000 0.202 53 Q C 2.481 178.457 176.000 -0.040 0.000 0.980 53 Q CA 1.872 57.642 55.803 -0.055 0.000 0.840 53 Q CB -0.191 28.518 28.738 -0.047 0.000 0.898 53 Q HN 0.606 nan 8.270 nan 0.000 0.424 54 E N 0.498 120.674 120.200 -0.040 0.000 2.058 54 E HA -0.199 4.154 4.350 0.005 0.000 0.194 54 E C 2.006 178.593 176.600 -0.022 0.000 0.997 54 E CA 1.221 57.608 56.400 -0.021 0.000 0.801 54 E CB -0.220 29.474 29.700 -0.011 0.000 0.746 54 E HN 0.432 nan 8.360 nan 0.000 0.450 55 L N 0.386 121.581 121.223 -0.046 0.000 2.093 55 L HA -0.144 4.199 4.340 0.005 0.000 0.208 55 L C 2.684 179.535 176.870 -0.030 0.000 1.085 55 L CA 1.817 56.630 54.840 -0.046 0.000 0.755 55 L CB -0.523 41.457 42.059 -0.131 0.000 0.904 55 L HN 0.219 nan 8.230 nan 0.000 0.435 56 T N -4.313 110.216 114.554 -0.041 0.000 3.057 56 T HA 0.201 4.554 4.350 0.005 0.000 0.254 56 T C 1.523 176.222 174.700 -0.001 0.000 1.094 56 T CA 0.423 62.514 62.100 -0.016 0.000 1.088 56 T CB 0.352 69.207 68.868 -0.021 0.000 0.934 56 T HN 0.412 nan 8.240 nan 0.000 0.497 57 G N 1.935 110.731 108.800 -0.006 0.000 2.160 57 G HA2 -0.255 3.709 3.960 0.005 0.000 0.251 57 G HA3 -0.255 3.709 3.960 0.005 0.000 0.251 57 G C 0.004 174.907 174.900 0.005 0.000 1.008 57 G CA 0.037 45.138 45.100 0.002 0.000 0.724 57 G HN 0.703 nan 8.290 nan 0.000 0.514 58 R N -0.240 120.261 120.500 0.002 0.000 2.740 58 R HA 0.634 4.977 4.340 0.005 0.000 0.282 58 R C 0.095 176.399 176.300 0.007 0.000 0.969 58 R CA -0.216 55.890 56.100 0.009 0.000 0.918 58 R CB 1.739 32.048 30.300 0.016 0.000 1.175 58 R HN 0.248 nan 8.270 nan 0.000 0.464 59 S N 0.926 116.636 115.700 0.017 0.000 2.580 59 S HA 0.234 4.707 4.470 0.005 0.000 0.274 59 S C -0.170 174.445 174.600 0.025 0.000 1.329 59 S CA -0.515 57.697 58.200 0.020 0.000 1.036 59 S CB 0.806 64.025 63.200 0.031 0.000 0.919 59 S HN 0.299 nan 8.310 nan 0.000 0.515 60 V N 4.380 124.308 119.914 0.025 0.000 2.334 60 V HA 0.357 4.480 4.120 0.005 0.000 0.281 60 V C -0.074 176.070 176.094 0.084 0.000 1.016 60 V CA -0.708 61.613 62.300 0.035 0.000 0.832 60 V CB 1.093 32.916 31.823 -0.001 0.000 0.999 60 V HN 0.933 nan 8.190 nan 0.000 0.439 61 E N 4.487 124.739 120.200 0.088 0.000 2.180 61 E HA 0.437 4.790 4.350 0.005 0.000 0.283 61 E C -1.280 175.412 176.600 0.153 0.000 1.061 61 E CA 0.003 56.469 56.400 0.110 0.000 0.861 61 E CB 0.652 30.391 29.700 0.065 0.000 1.056 61 E HN 0.445 nan 8.360 nan 0.000 0.407 62 F N 3.120 123.079 119.950 0.015 0.000 2.588 62 F HA 0.580 5.110 4.527 0.005 0.000 0.310 62 F C -1.208 174.624 175.800 0.052 0.000 1.082 62 F CA -0.854 57.151 58.000 0.008 0.000 0.929 62 F CB 2.022 41.024 39.000 0.003 0.000 1.254 62 F HN 0.345 nan 8.300 nan 0.000 0.455 63 E N 3.092 122.674 120.200 -1.030 0.000 2.260 63 E HA 0.181 4.534 4.350 0.005 0.000 0.266 63 E C -1.514 174.481 176.600 -1.009 0.000 0.887 63 E CA -0.543 55.437 56.400 -0.700 0.000 0.777 63 E CB 1.480 31.033 29.700 -0.245 0.000 1.205 63 E HN 0.631 nan 8.360 nan 0.000 0.414 64 E N 5.748 125.617 120.200 -0.551 0.000 2.217 64 E HA 0.402 4.755 4.350 0.005 0.000 0.279 64 E C -0.633 175.939 176.600 -0.048 0.000 1.068 64 E CA -0.042 56.271 56.400 -0.144 0.000 0.882 64 E CB 0.280 30.190 29.700 0.351 0.000 1.039 64 E HN 0.577 nan 8.360 nan 0.000 0.418 65 M N 2.329 121.910 119.600 -0.032 0.000 2.790 65 M HA 0.411 4.894 4.480 0.005 0.000 0.272 65 M C -1.804 174.521 176.300 0.040 0.000 1.168 65 M CA -1.148 54.161 55.300 0.015 0.000 0.829 65 M CB 1.794 34.392 32.600 -0.004 0.000 1.675 65 M HN 0.144 nan 8.290 nan 0.000 0.505 66 D N 1.516 121.948 120.400 0.054 0.000 2.192 66 D HA 0.464 5.107 4.640 0.005 0.000 0.246 66 D C 0.987 177.320 176.300 0.054 0.000 1.042 66 D CA -0.599 53.436 54.000 0.059 0.000 0.847 66 D CB 1.842 42.677 40.800 0.059 0.000 1.186 66 D HN 0.828 nan 8.370 nan 0.000 0.461 67 I N 0.762 121.370 120.570 0.063 0.000 2.700 67 I HA -0.134 4.039 4.170 0.005 0.000 0.261 67 I C 1.401 177.542 176.117 0.041 0.000 1.219 67 I CA 0.794 62.130 61.300 0.059 0.000 1.463 67 I CB -0.118 37.931 38.000 0.082 0.000 1.092 67 I HN 0.261 nan 8.210 nan 0.000 0.452 68 L N 0.769 122.016 121.223 0.040 0.000 2.554 68 L HA 0.103 4.447 4.340 0.005 0.000 0.226 68 L C 0.570 177.457 176.870 0.029 0.000 1.137 68 L CA 0.318 55.176 54.840 0.030 0.000 0.863 68 L CB -0.468 41.607 42.059 0.026 0.000 0.985 68 L HN 0.235 nan 8.230 nan 0.000 0.451 69 D N 0.618 121.039 120.400 0.035 0.000 2.441 69 D HA -0.010 4.633 4.640 0.005 0.000 0.221 69 D C 1.032 177.355 176.300 0.038 0.000 1.156 69 D CA 0.055 54.077 54.000 0.036 0.000 0.896 69 D CB 1.107 41.932 40.800 0.042 0.000 1.028 69 D HN 0.128 nan 8.370 nan 0.000 0.509 70 Q N 2.580 122.398 119.800 0.029 0.000 2.096 70 Q HA -0.156 4.187 4.340 0.005 0.000 0.204 70 Q C 1.621 177.646 176.000 0.041 0.000 0.982 70 Q CA 1.870 57.689 55.803 0.027 0.000 0.850 70 Q CB -0.028 28.719 28.738 0.016 0.000 0.901 70 Q HN 0.643 nan 8.270 nan 0.000 0.422 71 G N 0.231 109.056 108.800 0.041 0.000 2.421 71 G HA2 -0.256 3.707 3.960 0.005 0.000 0.216 71 G HA3 -0.256 3.707 3.960 0.005 0.000 0.216 71 G C 1.452 176.387 174.900 0.059 0.000 1.171 71 G CA 0.971 46.099 45.100 0.046 0.000 0.775 71 G HN 0.504 nan 8.290 nan 0.000 0.543 72 A N 0.367 123.222 122.820 0.059 0.000 1.933 72 A HA 0.125 4.448 4.320 0.005 0.000 0.218 72 A C 2.440 180.088 177.584 0.106 0.000 1.175 72 A CA 1.207 53.285 52.037 0.069 0.000 0.628 72 A CB -0.356 18.678 19.000 0.057 0.000 0.814 72 A HN 0.362 nan 8.150 nan 0.000 0.444 73 L N -1.096 120.194 121.223 0.113 0.000 2.046 73 L HA -0.255 4.088 4.340 0.005 0.000 0.208 73 L C 2.908 179.907 176.870 0.216 0.000 1.077 73 L CA 1.648 56.595 54.840 0.178 0.000 0.747 73 L CB -0.525 41.591 42.059 0.096 0.000 0.896 73 L HN 0.468 nan 8.230 nan 0.000 0.432 74 Q N -0.428 119.451 119.800 0.132 0.000 2.061 74 Q HA -0.213 4.130 4.340 0.005 0.000 0.204 74 Q C 2.395 178.482 176.000 0.145 0.000 0.984 74 Q CA 1.623 57.515 55.803 0.148 0.000 0.846 74 Q CB -0.061 28.747 28.738 0.118 0.000 0.902 74 Q HN 0.402 nan 8.270 nan 0.000 0.421 75 R N 0.045 120.612 120.500 0.112 0.000 2.081 75 R HA -0.153 4.190 4.340 0.005 0.000 0.235 75 R C 2.348 178.699 176.300 0.086 0.000 1.131 75 R CA 1.074 57.222 56.100 0.080 0.000 0.960 75 R CB -0.467 29.867 30.300 0.055 0.000 0.856 75 R HN 0.204 nan 8.270 nan 0.000 0.436 76 L N 0.122 121.437 121.223 0.153 0.000 2.017 76 L HA -0.125 4.218 4.340 0.005 0.000 0.208 76 L C 1.840 178.799 176.870 0.148 0.000 1.073 76 L CA 1.717 56.678 54.840 0.203 0.000 0.745 76 L CB -0.336 41.873 42.059 0.249 0.000 0.894 76 L HN -0.018 nan 8.230 nan 0.000 0.432 77 F N -0.150 119.794 119.950 -0.011 0.000 2.502 77 F HA -0.097 4.433 4.527 0.005 0.000 0.298 77 F C 2.247 177.863 175.800 -0.307 0.000 1.111 77 F CA 1.082 58.938 58.000 -0.239 0.000 1.445 77 F CB -0.291 38.291 39.000 -0.697 0.000 1.081 77 F HN 0.070 nan 8.300 nan 0.000 0.558 78 K N -0.054 120.340 120.400 -0.011 0.000 2.137 78 K HA -0.113 4.210 4.320 0.005 0.000 0.202 78 K C 2.066 178.607 176.600 -0.099 0.000 1.052 78 K CA 0.779 57.084 56.287 0.030 0.000 0.961 78 K CB -0.099 32.447 32.500 0.076 0.000 0.741 78 K HN 0.131 nan 8.250 nan 0.000 0.452 79 K N 0.220 120.509 120.400 -0.184 0.000 2.097 79 K HA -0.077 4.246 4.320 0.005 0.000 0.205 79 K C -0.127 176.080 176.600 -0.655 0.000 1.050 79 K CA 1.135 57.171 56.287 -0.418 0.000 0.938 79 K CB 0.179 32.358 32.500 -0.535 0.000 0.718 79 K HN -0.036 nan 8.250 nan 0.000 0.442 80 Y N -0.573 119.477 120.300 -0.417 0.000 2.549 80 Y HA 0.312 4.865 4.550 0.005 0.000 0.339 80 Y C -0.342 175.075 175.900 -0.805 0.000 1.053 80 Y CA -1.100 56.602 58.100 -0.663 0.000 1.105 80 Y CB 2.251 40.033 38.460 -1.129 0.000 1.258 80 Y HN -0.270 nan 8.280 nan 0.000 0.478 81 S N 2.537 117.973 115.700 -0.440 0.000 2.434 81 S HA 0.471 4.944 4.470 0.005 0.000 0.318 81 S C -0.985 173.430 174.600 -0.308 0.000 1.062 81 S CA -0.605 57.417 58.200 -0.296 0.000 1.116 81 S CB -0.611 62.520 63.200 -0.115 0.000 0.977 81 S HN 0.419 nan 8.310 nan 0.000 0.480 82 F N 3.013 122.937 119.950 -0.044 0.000 2.399 82 F HA 0.330 4.861 4.527 0.005 0.000 0.328 82 F C 1.480 177.277 175.800 -0.005 0.000 1.084 82 F CA -0.924 57.037 58.000 -0.066 0.000 1.053 82 F CB 1.285 40.182 39.000 -0.173 0.000 1.209 82 F HN 0.524 nan 8.300 nan 0.000 0.502 83 M N 1.009 120.750 119.600 0.235 0.000 2.514 83 M HA 0.634 5.117 4.480 0.005 0.000 0.258 83 M C -0.078 176.286 176.300 0.106 0.000 1.159 83 M CA 0.227 55.610 55.300 0.139 0.000 1.116 83 M CB 0.810 33.479 32.600 0.116 0.000 1.333 83 M HN 0.404 nan 8.290 nan 0.000 0.487 84 A N 0.249 123.129 122.820 0.100 0.000 2.601 84 A HA 0.747 5.070 4.320 0.005 0.000 0.291 84 A C -1.466 176.094 177.584 -0.040 0.000 1.075 84 A CA -0.706 51.354 52.037 0.038 0.000 0.671 84 A CB 1.560 20.584 19.000 0.039 0.000 1.277 84 A HN 0.051 nan 8.150 nan 0.000 0.417 85 V N 1.071 120.967 119.914 -0.031 0.000 2.638 85 V HA 0.498 4.621 4.120 0.005 0.000 0.306 85 V C -0.814 175.269 176.094 -0.019 0.000 1.052 85 V CA -0.184 62.069 62.300 -0.079 0.000 0.885 85 V CB 1.683 33.490 31.823 -0.026 0.000 0.999 85 V HN 0.689 nan 8.190 nan 0.000 0.424 86 I N 3.975 124.513 120.570 -0.052 0.000 2.355 86 I HA 0.359 4.532 4.170 0.005 0.000 0.288 86 I C -0.592 175.460 176.117 -0.107 0.000 0.999 86 I CA -0.568 60.669 61.300 -0.104 0.000 1.163 86 I CB 1.127 39.047 38.000 -0.133 0.000 1.316 86 I HN 0.659 nan 8.210 nan 0.000 0.454 87 H N 6.819 125.761 119.070 -0.213 0.000 2.746 87 H HA 0.334 4.893 4.556 0.005 0.000 0.269 87 H C -0.327 174.899 175.328 -0.171 0.000 1.248 87 H CA -0.677 55.317 56.048 -0.090 0.000 1.258 87 H CB 0.305 30.134 29.762 0.111 0.000 1.441 87 H HN 0.435 nan 8.280 nan 0.000 0.508 88 F N 2.252 122.180 119.950 -0.038 0.000 2.656 88 F HA 0.324 4.854 4.527 0.005 0.000 0.291 88 F C 1.723 177.436 175.800 -0.144 0.000 1.122 88 F CA 0.409 58.345 58.000 -0.108 0.000 1.427 88 F CB -0.212 38.771 39.000 -0.030 0.000 1.125 88 F HN 0.543 nan 8.300 nan 0.000 0.583 89 A N 0.959 123.829 122.820 0.082 0.000 2.548 89 A HA 0.475 4.798 4.320 0.005 0.000 0.247 89 A C 0.710 178.318 177.584 0.041 0.000 1.067 89 A CA 1.052 53.156 52.037 0.112 0.000 0.757 89 A CB -0.858 18.274 19.000 0.220 0.000 0.996 89 A HN 0.518 nan 8.150 nan 0.000 0.504 90 G N 0.507 109.356 108.800 0.081 0.000 2.313 90 G HA2 0.446 4.409 3.960 0.005 0.000 0.296 90 G HA3 0.446 4.409 3.960 0.005 0.000 0.296 90 G C -1.350 173.593 174.900 0.072 0.000 1.356 90 G CA -1.006 44.141 45.100 0.078 0.000 0.833 90 G HN 0.764 nan 8.290 nan 0.000 0.552 91 L N 0.628 121.874 121.223 0.039 0.000 2.309 91 L HA 0.596 4.939 4.340 0.005 0.000 0.282 91 L C 0.452 177.460 176.870 0.230 0.000 1.036 91 L CA -0.890 53.926 54.840 -0.039 0.000 0.806 91 L CB 1.878 43.603 42.059 -0.557 0.000 1.220 91 L HN 0.798 nan 8.230 nan 0.000 0.429 92 K N 1.675 122.175 120.400 0.166 0.000 2.306 92 K HA 0.820 5.143 4.320 0.005 0.000 0.236 92 K C -0.713 175.869 176.600 -0.030 0.000 1.013 92 K CA -0.916 55.352 56.287 -0.033 0.000 0.857 92 K CB 1.796 34.209 32.500 -0.146 0.000 1.214 92 K HN 0.475 nan 8.250 nan 0.000 0.449 93 A N 1.566 124.113 122.820 -0.455 0.000 2.451 93 A HA 0.220 4.543 4.320 0.005 0.000 0.266 93 A C -0.034 177.514 177.584 -0.059 0.000 1.119 93 A CA -0.369 51.555 52.037 -0.189 0.000 0.786 93 A CB -0.312 18.525 19.000 -0.272 0.000 1.061 93 A HN 0.747 nan 8.150 nan 0.000 0.503 94 M N 2.818 122.449 119.600 0.051 0.000 2.637 94 M HA 0.294 4.777 4.480 0.005 0.000 0.286 94 M C 1.363 177.689 176.300 0.044 0.000 1.246 94 M CA 1.137 56.471 55.300 0.057 0.000 0.978 94 M CB 0.054 32.709 32.600 0.091 0.000 1.417 94 M HN 1.346 nan 8.290 nan 0.000 0.487 95 G N -0.530 108.271 108.800 0.001 0.000 2.212 95 G HA2 -0.318 3.645 3.960 0.005 0.000 0.266 95 G HA3 -0.318 3.645 3.960 0.005 0.000 0.266 95 G C 0.976 175.861 174.900 -0.026 0.000 0.978 95 G CA 0.779 45.864 45.100 -0.025 0.000 0.632 95 G HN 0.530 nan 8.290 nan 0.000 0.537 96 E N 0.933 121.149 120.200 0.027 0.000 2.058 96 E HA -0.158 4.195 4.350 0.005 0.000 0.194 96 E C 2.816 179.434 176.600 0.030 0.000 0.997 96 E CA 1.795 58.248 56.400 0.090 0.000 0.801 96 E CB -0.357 29.485 29.700 0.237 0.000 0.746 96 E HN 0.850 nan 8.360 nan 0.000 0.450 97 S N 1.317 116.867 115.700 -0.250 0.000 2.407 97 S HA -0.272 4.201 4.470 0.005 0.000 0.244 97 S C 2.234 176.658 174.600 -0.293 0.000 1.077 97 S CA 1.990 59.736 58.200 -0.756 0.000 1.159 97 S CB -1.122 61.352 63.200 -1.210 0.000 1.045 97 S HN 0.136 nan 8.310 nan 0.000 0.438 98 V N 2.091 121.897 119.914 -0.180 0.000 2.453 98 V HA -0.176 3.947 4.120 0.005 0.000 0.252 98 V C 2.719 178.797 176.094 -0.026 0.000 1.068 98 V CA 2.208 64.457 62.300 -0.086 0.000 1.070 98 V CB -0.798 30.989 31.823 -0.061 0.000 0.664 98 V HN 0.612 nan 8.190 nan 0.000 0.461 99 Q N 0.148 119.947 119.800 -0.002 0.000 2.384 99 Q HA 0.069 4.412 4.340 0.005 0.000 0.207 99 Q C 0.831 176.876 176.000 0.074 0.000 0.904 99 Q CA 0.396 56.221 55.803 0.037 0.000 0.933 99 Q CB 0.219 28.982 28.738 0.042 0.000 1.077 99 Q HN 0.807 nan 8.270 nan 0.000 0.522 100 K N -0.597 119.869 120.400 0.110 0.000 3.301 100 K HA 0.292 4.615 4.320 0.005 0.000 0.170 100 K C -2.457 174.271 176.600 0.213 0.000 1.061 100 K CA -1.291 55.093 56.287 0.162 0.000 0.807 100 K CB 1.133 33.745 32.500 0.186 0.000 0.889 100 K HN -0.262 nan 8.250 nan 0.000 0.564 101 P HA -0.245 nan 4.420 nan 0.000 0.217 101 P C 1.279 178.696 177.300 0.197 0.000 1.158 101 P CA 1.193 64.361 63.100 0.113 0.000 0.887 101 P CB 0.165 31.993 31.700 0.214 0.000 0.792 102 L N -0.712 120.650 121.223 0.232 0.000 2.079 102 L HA -0.179 4.164 4.340 0.005 0.000 0.210 102 L C 2.159 179.122 176.870 0.155 0.000 1.081 102 L CA 1.658 56.632 54.840 0.224 0.000 0.752 102 L CB -1.035 41.116 42.059 0.153 0.000 0.896 102 L HN -0.019 nan 8.230 nan 0.000 0.433 103 D N -0.755 119.705 120.400 0.101 0.000 2.117 103 D HA -0.189 4.454 4.640 0.005 0.000 0.198 103 D C 2.079 178.320 176.300 -0.100 0.000 0.982 103 D CA 1.411 55.401 54.000 -0.017 0.000 0.828 103 D CB -0.208 40.545 40.800 -0.078 0.000 0.967 103 D HN 0.300 nan 8.370 nan 0.000 0.464 104 Y N -0.005 120.255 120.300 -0.066 0.000 2.163 104 Y HA -0.183 4.370 4.550 0.005 0.000 0.288 104 Y C 2.391 178.236 175.900 -0.092 0.000 1.136 104 Y CA 1.165 59.186 58.100 -0.131 0.000 1.147 104 Y CB -0.689 37.600 38.460 -0.285 0.000 0.987 104 Y HN 0.096 nan 8.280 nan 0.000 0.509 105 Y N -0.683 119.743 120.300 0.211 0.000 2.181 105 Y HA -0.265 4.287 4.550 0.005 0.000 0.288 105 Y C 2.745 178.699 175.900 0.090 0.000 1.146 105 Y CA 1.267 59.455 58.100 0.146 0.000 1.164 105 Y CB -0.255 38.288 38.460 0.139 0.000 0.982 105 Y HN -0.027 nan 8.280 nan 0.000 0.515 106 R N 0.375 120.997 120.500 0.204 0.000 2.075 106 R HA -0.168 4.175 4.340 0.005 0.000 0.230 106 R C 2.051 178.395 176.300 0.074 0.000 1.140 106 R CA 2.166 58.333 56.100 0.111 0.000 0.928 106 R CB -0.702 29.637 30.300 0.065 0.000 0.834 106 R HN 0.165 nan 8.270 nan 0.000 0.429 107 V N 1.882 121.809 119.914 0.022 0.000 2.295 107 V HA -0.234 3.889 4.120 0.005 0.000 0.246 107 V C 1.914 178.052 176.094 0.073 0.000 1.049 107 V CA 2.060 64.363 62.300 0.005 0.000 1.024 107 V CB -0.676 31.087 31.823 -0.101 0.000 0.648 107 V HN 0.433 nan 8.190 nan 0.000 0.447 108 N N 0.052 118.812 118.700 0.101 0.000 2.173 108 N HA 0.033 4.776 4.740 0.005 0.000 0.184 108 N C 1.775 177.385 175.510 0.167 0.000 1.025 108 N CA 1.218 54.362 53.050 0.157 0.000 0.852 108 N CB -0.296 38.291 38.487 0.167 0.000 0.998 108 N HN 0.370 nan 8.380 nan 0.000 0.427 109 L N 0.126 121.459 121.223 0.185 0.000 2.062 109 L HA 0.015 4.358 4.340 0.005 0.000 0.202 109 L C 2.164 179.081 176.870 0.079 0.000 1.079 109 L CA 1.078 56.007 54.840 0.148 0.000 0.755 109 L CB -1.075 41.110 42.059 0.209 0.000 0.913 109 L HN 0.066 nan 8.230 nan 0.000 0.445 110 T N 0.211 114.815 114.554 0.083 0.000 2.720 110 T HA -0.136 4.218 4.350 0.005 0.000 0.268 110 T C 1.839 176.558 174.700 0.031 0.000 1.037 110 T CA 1.439 63.563 62.100 0.041 0.000 1.144 110 T CB -0.602 68.291 68.868 0.042 0.000 0.864 110 T HN 0.565 nan 8.240 nan 0.000 0.444 111 G N 1.076 109.909 108.800 0.056 0.000 2.418 111 G HA2 -0.221 3.742 3.960 0.005 0.000 0.217 111 G HA3 -0.221 3.742 3.960 0.005 0.000 0.217 111 G C 1.725 176.642 174.900 0.027 0.000 1.158 111 G CA 1.452 46.585 45.100 0.056 0.000 0.771 111 G HN 0.454 nan 8.290 nan 0.000 0.545 112 T N 1.281 115.874 114.554 0.064 0.000 2.777 112 T HA -0.031 4.322 4.350 0.005 0.000 0.266 112 T C 2.398 177.033 174.700 -0.108 0.000 1.040 112 T CA 0.943 63.031 62.100 -0.020 0.000 1.141 112 T CB -0.135 68.768 68.868 0.058 0.000 0.868 112 T HN 0.249 nan 8.240 nan 0.000 0.444 113 I N 1.147 121.672 120.570 -0.075 0.000 2.226 113 I HA -0.219 3.954 4.170 0.005 0.000 0.245 113 I C 2.831 178.897 176.117 -0.085 0.000 1.100 113 I CA 1.323 62.566 61.300 -0.095 0.000 1.374 113 I CB -0.428 37.526 38.000 -0.077 0.000 1.057 113 I HN 0.282 nan 8.210 nan 0.000 0.413 114 Q N 0.085 119.848 119.800 -0.062 0.000 2.135 114 Q HA -0.246 4.097 4.340 0.005 0.000 0.204 114 Q C 2.326 178.273 176.000 -0.089 0.000 0.981 114 Q CA 1.471 57.239 55.803 -0.059 0.000 0.856 114 Q CB -0.326 28.393 28.738 -0.032 0.000 0.902 114 Q HN 0.416 nan 8.270 nan 0.000 0.425 115 L N 0.703 121.857 121.223 -0.114 0.000 2.056 115 L HA -0.147 4.197 4.340 0.005 0.000 0.207 115 L C 2.007 178.803 176.870 -0.123 0.000 1.078 115 L CA 1.508 56.258 54.840 -0.149 0.000 0.749 115 L CB -0.400 41.502 42.059 -0.260 0.000 0.901 115 L HN 0.162 nan 8.230 nan 0.000 0.433 116 L N -0.715 120.445 121.223 -0.105 0.000 2.083 116 L HA -0.202 4.141 4.340 0.005 0.000 0.209 116 L C 2.537 179.421 176.870 0.023 0.000 1.083 116 L CA 1.394 56.218 54.840 -0.028 0.000 0.752 116 L CB -0.640 41.320 42.059 -0.166 0.000 0.899 116 L HN 0.383 nan 8.230 nan 0.000 0.433 117 E N 0.003 120.175 120.200 -0.047 0.000 2.077 117 E HA -0.255 4.098 4.350 0.005 0.000 0.193 117 E C 2.143 178.709 176.600 -0.056 0.000 0.989 117 E CA 1.203 57.584 56.400 -0.033 0.000 0.800 117 E CB -0.095 29.577 29.700 -0.047 0.000 0.746 117 E HN 0.341 nan 8.360 nan 0.000 0.452 118 I N 0.853 121.330 120.570 -0.155 0.000 2.315 118 I HA -0.236 3.938 4.170 0.005 0.000 0.248 118 I C 2.170 178.047 176.117 -0.400 0.000 1.117 118 I CA 1.222 62.342 61.300 -0.300 0.000 1.404 118 I CB -0.007 37.677 38.000 -0.527 0.000 1.071 118 I HN 0.087 nan 8.210 nan 0.000 0.419 119 M N -0.201 119.199 119.600 -0.333 0.000 2.080 119 M HA -0.271 4.213 4.480 0.005 0.000 0.260 119 M C 2.359 178.655 176.300 -0.006 0.000 1.068 119 M CA 1.944 57.159 55.300 -0.142 0.000 1.109 119 M CB -0.531 32.137 32.600 0.114 0.000 1.342 119 M HN 0.134 nan 8.290 nan 0.000 0.405 120 K N 0.637 121.111 120.400 0.123 0.000 2.032 120 K HA -0.169 4.154 4.320 0.005 0.000 0.209 120 K C 1.971 178.591 176.600 0.033 0.000 1.048 120 K CA 1.634 58.011 56.287 0.149 0.000 0.927 120 K CB -0.183 32.462 32.500 0.242 0.000 0.712 120 K HN 0.276 nan 8.250 nan 0.000 0.441 121 A N 0.904 123.727 122.820 0.005 0.000 1.948 121 A HA -0.193 4.130 4.320 0.005 0.000 0.220 121 A C 1.600 179.097 177.584 -0.145 0.000 1.177 121 A CA 1.611 53.609 52.037 -0.065 0.000 0.636 121 A CB -0.732 18.229 19.000 -0.064 0.000 0.815 121 A HN 0.497 nan 8.150 nan 0.000 0.449 122 H N -1.637 117.412 119.070 -0.034 0.000 2.529 122 H HA 0.263 4.822 4.556 0.005 0.000 0.277 122 H C 1.487 176.842 175.328 0.045 0.000 1.004 122 H CA 0.402 56.480 56.048 0.050 0.000 1.167 122 H CB 0.086 29.972 29.762 0.206 0.000 1.445 122 H HN 0.659 nan 8.280 nan 0.000 0.554 123 G N 1.472 110.301 108.800 0.049 0.000 2.198 123 G HA2 -0.273 3.690 3.960 0.005 0.000 0.260 123 G HA3 -0.273 3.690 3.960 0.005 0.000 0.260 123 G C 0.218 175.087 174.900 -0.052 0.000 1.025 123 G CA 0.404 45.486 45.100 -0.030 0.000 0.769 123 G HN 0.241 nan 8.290 nan 0.000 0.507 124 V N 0.322 120.224 119.914 -0.018 0.000 2.218 124 V HA 0.315 4.438 4.120 0.005 0.000 0.261 124 V C 0.801 176.684 176.094 -0.352 0.000 1.142 124 V CA -0.074 62.217 62.300 -0.014 0.000 0.965 124 V CB 0.862 32.858 31.823 0.288 0.000 1.190 124 V HN 0.371 nan 8.190 nan 0.000 0.478 125 K N 3.056 123.081 120.400 -0.626 0.000 3.101 125 K HA 0.350 4.673 4.320 0.005 0.000 0.229 125 K C -0.214 175.966 176.600 -0.700 0.000 1.232 125 K CA -0.143 55.283 56.287 -1.434 0.000 1.210 125 K CB 0.079 31.607 32.500 -1.619 0.000 1.284 125 K HN 0.465 nan 8.250 nan 0.000 0.448 126 N N 1.697 120.223 118.700 -0.290 0.000 2.519 126 N HA 0.256 4.999 4.740 0.005 0.000 0.286 126 N C -1.746 173.820 175.510 0.093 0.000 1.079 126 N CA -0.569 52.475 53.050 -0.009 0.000 0.878 126 N CB 2.085 40.569 38.487 -0.004 0.000 1.375 126 N HN 0.064 nan 8.380 nan 0.000 0.514 127 L N 1.845 123.190 121.223 0.202 0.000 2.388 127 L HA 0.662 5.006 4.340 0.005 0.000 0.264 127 L C -1.410 175.547 176.870 0.146 0.000 0.998 127 L CA -0.725 54.233 54.840 0.196 0.000 0.817 127 L CB 2.187 44.435 42.059 0.314 0.000 1.338 127 L HN 0.174 nan 8.230 nan 0.000 0.414 128 V N 4.525 124.504 119.914 0.108 0.000 2.409 128 V HA 0.442 4.565 4.120 0.005 0.000 0.291 128 V C -0.747 175.408 176.094 0.102 0.000 1.020 128 V CA -0.411 61.931 62.300 0.070 0.000 0.848 128 V CB 1.263 33.093 31.823 0.011 0.000 0.990 128 V HN 0.655 nan 8.190 nan 0.000 0.430 129 F N 3.111 123.015 119.950 -0.076 0.000 2.469 129 F HA 0.525 5.055 4.527 0.005 0.000 0.332 129 F C 0.702 176.378 175.800 -0.207 0.000 1.103 129 F CA -0.284 57.650 58.000 -0.109 0.000 0.979 129 F CB 1.863 40.820 39.000 -0.073 0.000 1.137 129 F HN 0.417 nan 8.300 nan 0.000 0.463 130 S N 4.417 119.416 115.700 -1.169 0.000 2.494 130 S HA 0.161 4.634 4.470 0.005 0.000 0.312 130 S C 0.031 173.626 174.600 -1.674 0.000 1.121 130 S CA -0.317 57.181 58.200 -1.170 0.000 1.068 130 S CB 0.511 63.396 63.200 -0.524 0.000 1.141 130 S HN 0.663 nan 8.310 nan 0.000 0.527 131 S N 2.269 117.190 115.700 -1.298 0.000 2.677 131 S HA 0.791 5.265 4.470 0.005 0.000 0.290 131 S C -0.090 174.110 174.600 -0.667 0.000 1.124 131 S CA -0.546 57.178 58.200 -0.794 0.000 1.017 131 S CB 1.398 64.401 63.200 -0.328 0.000 1.215 131 S HN 0.584 nan 8.310 nan 0.000 0.524 132 S N -1.076 114.377 115.700 -0.412 0.000 2.537 132 S HA 0.600 5.073 4.470 0.005 0.000 0.270 132 S C 0.288 174.666 174.600 -0.369 0.000 1.142 132 S CA 0.014 58.028 58.200 -0.311 0.000 0.870 132 S CB 0.999 64.093 63.200 -0.177 0.000 1.112 132 S HN 1.048 nan 8.310 nan 0.000 0.466 133 A N 2.027 124.552 122.820 -0.491 0.000 2.178 133 A HA 0.013 4.336 4.320 0.005 0.000 0.218 133 A C 2.000 179.400 177.584 -0.306 0.000 1.157 133 A CA 2.116 53.798 52.037 -0.592 0.000 0.689 133 A CB -1.419 16.732 19.000 -1.414 0.000 0.787 133 A HN 1.308 nan 8.150 nan 0.000 0.465 134 T N -1.453 112.957 114.554 -0.241 0.000 2.929 134 T HA -0.157 4.196 4.350 0.005 0.000 0.271 134 T C 1.682 176.266 174.700 -0.194 0.000 1.085 134 T CA 1.461 63.469 62.100 -0.153 0.000 1.125 134 T CB -1.285 67.544 68.868 -0.065 0.000 0.874 134 T HN 0.861 nan 8.240 nan 0.000 0.494 135 V N -1.548 118.189 119.914 -0.295 0.000 2.720 135 V HA -0.069 4.054 4.120 0.005 0.000 0.256 135 V C 2.130 178.022 176.094 -0.336 0.000 1.082 135 V CA 0.880 62.990 62.300 -0.316 0.000 1.101 135 V CB -1.588 30.068 31.823 -0.280 0.000 0.693 135 V HN 0.552 nan 8.190 nan 0.000 0.479 136 Y N 2.182 122.370 120.300 -0.186 0.000 2.509 136 Y HA 0.409 4.962 4.550 0.006 0.000 0.293 136 Y C 2.016 177.832 175.900 -0.140 0.000 1.133 136 Y CA 0.654 58.648 58.100 -0.177 0.000 1.283 136 Y CB -0.403 37.831 38.460 -0.377 0.000 1.001 136 Y HN 0.606 nan 8.280 nan 0.000 0.555 137 G N 1.030 109.813 108.800 -0.028 0.000 2.598 137 G HA2 -0.363 3.600 3.960 0.005 0.000 0.244 137 G HA3 -0.363 3.600 3.960 0.005 0.000 0.244 137 G C -0.327 174.559 174.900 -0.024 0.000 1.302 137 G CA -0.153 44.922 45.100 -0.041 0.000 0.903 137 G HN 0.472 nan 8.290 nan 0.000 0.575 138 N N 1.775 120.468 118.700 -0.012 0.000 2.438 138 N HA 0.297 5.040 4.740 0.005 0.000 0.267 138 N C -2.172 173.339 175.510 0.000 0.000 1.222 138 N CA -0.846 52.195 53.050 -0.014 0.000 0.930 138 N CB 0.391 38.878 38.487 0.000 0.000 1.083 138 N HN 0.255 nan 8.380 nan 0.000 0.476 139 P HA -0.046 nan 4.420 nan 0.000 0.262 139 P C -0.184 177.148 177.300 0.053 0.000 1.182 139 P CA 0.368 63.401 63.100 -0.113 0.000 0.761 139 P CB 0.581 32.130 31.700 -0.252 0.000 0.795 140 Q N 1.901 121.869 119.800 0.278 0.000 2.376 140 Q HA 0.039 4.383 4.340 0.005 0.000 0.206 140 Q C -0.042 176.059 176.000 0.168 0.000 0.921 140 Q CA 0.845 56.717 55.803 0.115 0.000 0.911 140 Q CB 0.031 28.737 28.738 -0.053 0.000 1.032 140 Q HN 0.653 nan 8.270 nan 0.000 0.510 141 Y N -2.912 117.456 120.300 0.113 0.000 2.656 141 Y HA 0.663 5.217 4.550 0.006 0.000 0.334 141 Y C -1.583 174.265 175.900 -0.087 0.000 1.179 141 Y CA -1.554 56.553 58.100 0.012 0.000 1.050 141 Y CB 1.080 39.547 38.460 0.010 0.000 1.308 141 Y HN -0.271 nan 8.280 nan 0.000 0.456 142 L N 3.086 124.340 121.223 0.052 0.000 2.422 142 L HA 0.650 4.993 4.340 0.005 0.000 0.264 142 L C -2.393 174.437 176.870 -0.067 0.000 0.984 142 L CA -1.917 52.775 54.840 -0.247 0.000 0.819 142 L CB 2.664 44.409 42.059 -0.523 0.000 1.330 142 L HN 0.605 nan 8.230 nan 0.000 0.410 143 P HA 0.258 nan 4.420 nan 0.000 0.274 143 P C -0.995 176.180 177.300 -0.209 0.000 1.246 143 P CA -0.474 62.439 63.100 -0.310 0.000 0.795 143 P CB 0.839 32.521 31.700 -0.030 0.000 1.006 144 L N 2.017 123.027 121.223 -0.356 0.000 2.313 144 L HA 0.204 4.547 4.340 0.005 0.000 0.282 144 L C 0.868 177.578 176.870 -0.267 0.000 1.092 144 L CA -0.411 54.128 54.840 -0.501 0.000 0.831 144 L CB 0.120 41.710 42.059 -0.782 0.000 1.159 144 L HN 0.476 nan 8.230 nan 0.000 0.442 145 D N 1.269 121.601 120.400 -0.114 0.000 2.385 145 D HA 0.150 4.794 4.640 0.005 0.000 0.254 145 D C 0.493 176.864 176.300 0.118 0.000 1.053 145 D CA -0.758 53.281 54.000 0.065 0.000 0.992 145 D CB 1.031 41.924 40.800 0.156 0.000 1.145 145 D HN 0.293 nan 8.370 nan 0.000 0.523 146 E N -0.021 120.316 120.200 0.228 0.000 2.265 146 E HA -0.033 4.320 4.350 0.005 0.000 0.196 146 E C 1.720 178.498 176.600 0.296 0.000 0.996 146 E CA 1.462 58.049 56.400 0.312 0.000 0.832 146 E CB -0.384 29.435 29.700 0.198 0.000 0.756 146 E HN 0.573 nan 8.360 nan 0.000 0.491 147 A N 0.710 123.670 122.820 0.234 0.000 2.168 147 A HA -0.106 4.217 4.320 0.005 0.000 0.215 147 A C 0.969 178.715 177.584 0.270 0.000 1.152 147 A CA 0.219 52.385 52.037 0.215 0.000 0.716 147 A CB -0.548 18.551 19.000 0.165 0.000 0.794 147 A HN 0.283 nan 8.150 nan 0.000 0.465 148 H N 1.057 120.228 119.070 0.168 0.000 2.852 148 H HA 0.177 4.736 4.556 0.005 0.000 0.362 148 H C -2.486 172.930 175.328 0.146 0.000 1.122 148 H CA -1.404 54.673 56.048 0.048 0.000 1.419 148 H CB 0.636 30.140 29.762 -0.429 0.000 1.401 148 H HN 0.056 nan 8.280 nan 0.000 0.609 149 P HA 0.038 nan 4.420 nan 0.000 0.268 149 P C -0.643 176.779 177.300 0.203 0.000 1.208 149 P CA 0.131 63.255 63.100 0.040 0.000 0.777 149 P CB 0.501 32.130 31.700 -0.118 0.000 0.875 150 T N -1.734 112.829 114.554 0.015 0.000 2.901 150 T HA 0.782 5.135 4.350 0.005 0.000 0.293 150 T C 0.074 174.387 174.700 -0.645 0.000 1.084 150 T CA -0.142 61.846 62.100 -0.188 0.000 1.008 150 T CB 1.680 70.473 68.868 -0.124 0.000 1.170 150 T HN 0.777 nan 8.240 nan 0.000 0.509 151 G N -0.363 107.768 108.800 -1.115 0.000 2.631 151 G HA2 0.371 4.334 3.960 0.005 0.000 0.504 151 G HA3 0.371 4.334 3.960 0.005 0.000 0.504 151 G C 0.568 175.111 174.900 -0.595 0.000 1.306 151 G CA 0.293 44.436 45.100 -1.595 0.000 0.897 151 G HN 2.523 nan 8.290 nan 0.000 0.520 152 G N -2.079 106.507 108.800 -0.355 0.000 2.323 152 G HA2 0.043 4.007 3.960 0.005 0.000 0.292 152 G HA3 0.043 4.007 3.960 0.005 0.000 0.292 152 G C 0.737 175.546 174.900 -0.151 0.000 1.040 152 G CA 1.025 46.028 45.100 -0.162 0.000 0.942 152 G HN 1.972 nan 8.290 nan 0.000 0.506 153 C N 0.185 119.377 119.300 -0.179 0.000 2.601 153 C HA 0.576 5.040 4.460 0.005 0.000 0.409 153 C C 2.388 177.323 174.990 -0.092 0.000 1.293 153 C CA 0.227 59.156 59.018 -0.149 0.000 2.101 153 C CB 0.677 28.307 27.740 -0.182 0.000 2.639 153 C HN 0.862 nan 8.230 nan 0.000 0.592 154 T N 0.587 115.096 114.554 -0.075 0.000 2.788 154 T HA -0.143 4.210 4.350 0.005 0.000 0.268 154 T C 0.417 175.086 174.700 -0.052 0.000 1.044 154 T CA 1.432 63.502 62.100 -0.050 0.000 1.139 154 T CB -0.571 68.274 68.868 -0.038 0.000 0.867 154 T HN 0.932 nan 8.240 nan 0.000 0.454 155 N N -0.157 118.499 118.700 -0.073 0.000 2.312 155 N HA 0.529 5.272 4.740 0.005 0.000 0.296 155 N C -2.626 172.801 175.510 -0.138 0.000 1.193 155 N CA -2.348 50.647 53.050 -0.091 0.000 0.773 155 N CB 1.835 40.269 38.487 -0.089 0.000 1.435 155 N HN -0.264 nan 8.380 nan 0.000 0.484 156 P HA -0.239 nan 4.420 nan 0.000 0.217 156 P C 0.788 177.846 177.300 -0.403 0.000 1.151 156 P CA 1.308 64.230 63.100 -0.296 0.000 0.849 156 P CB -0.118 31.346 31.700 -0.393 0.000 0.787 157 Y N 0.442 120.433 120.300 -0.514 0.000 2.133 157 Y HA -0.090 4.463 4.550 0.005 0.000 0.287 157 Y C 2.529 178.307 175.900 -0.204 0.000 1.134 157 Y CA 2.175 60.044 58.100 -0.385 0.000 1.133 157 Y CB -1.058 37.175 38.460 -0.378 0.000 0.987 157 Y HN -0.115 nan 8.280 nan 0.000 0.502 158 G N 0.024 108.662 108.800 -0.271 0.000 2.422 158 G HA2 -0.233 3.731 3.960 0.005 0.000 0.218 158 G HA3 -0.233 3.731 3.960 0.005 0.000 0.218 158 G C 1.603 176.306 174.900 -0.329 0.000 1.140 158 G CA 0.869 45.769 45.100 -0.334 0.000 0.775 158 G HN 0.365 nan 8.290 nan 0.000 0.545 159 K N 0.877 121.081 120.400 -0.327 0.000 2.057 159 K HA -0.096 4.227 4.320 0.005 0.000 0.207 159 K C 3.025 179.206 176.600 -0.698 0.000 1.049 159 K CA 1.464 57.442 56.287 -0.515 0.000 0.931 159 K CB -0.160 32.067 32.500 -0.454 0.000 0.714 159 K HN 0.429 nan 8.250 nan 0.000 0.440 160 S N 1.172 116.649 115.700 -0.371 0.000 2.374 160 S HA -0.189 4.284 4.470 0.005 0.000 0.227 160 S C 1.860 176.379 174.600 -0.135 0.000 1.037 160 S CA 1.098 59.216 58.200 -0.137 0.000 1.024 160 S CB -0.181 62.998 63.200 -0.035 0.000 0.861 160 S HN 0.094 nan 8.310 nan 0.000 0.456 161 K N 0.618 120.868 120.400 -0.250 0.000 2.057 161 K HA 0.016 4.340 4.320 0.005 0.000 0.207 161 K C 1.834 178.427 176.600 -0.012 0.000 1.049 161 K CA 1.291 57.509 56.287 -0.114 0.000 0.931 161 K CB -0.943 31.381 32.500 -0.293 0.000 0.714 161 K HN 0.579 nan 8.250 nan 0.000 0.440 162 F N 1.286 121.109 119.950 -0.211 0.000 2.146 162 F HA -0.168 4.362 4.527 0.005 0.000 0.298 162 F C 1.904 177.733 175.800 0.047 0.000 1.096 162 F CA 1.115 59.041 58.000 -0.124 0.000 1.275 162 F CB -0.335 38.567 39.000 -0.163 0.000 1.008 162 F HN -0.156 nan 8.300 nan 0.000 0.480 163 F N 0.859 120.658 119.950 -0.251 0.000 2.126 163 F HA -0.181 4.349 4.527 0.005 0.000 0.299 163 F C 2.420 178.012 175.800 -0.347 0.000 1.096 163 F CA 1.024 58.815 58.000 -0.349 0.000 1.255 163 F CB -1.554 37.369 39.000 -0.128 0.000 0.997 163 F HN 0.035 nan 8.300 nan 0.000 0.479 164 I N -0.105 120.420 120.570 -0.075 0.000 2.226 164 I HA -0.262 3.912 4.170 0.005 0.000 0.245 164 I C 2.296 178.177 176.117 -0.393 0.000 1.100 164 I CA 1.318 62.450 61.300 -0.279 0.000 1.374 164 I CB -0.507 37.251 38.000 -0.403 0.000 1.057 164 I HN 0.146 nan 8.210 nan 0.000 0.413 165 E N 0.513 120.536 120.200 -0.294 0.000 2.085 165 E HA -0.229 4.125 4.350 0.005 0.000 0.194 165 E C 2.105 178.528 176.600 -0.296 0.000 0.994 165 E CA 1.040 57.289 56.400 -0.251 0.000 0.801 165 E CB -0.070 29.557 29.700 -0.121 0.000 0.743 165 E HN 0.420 nan 8.360 nan 0.000 0.453 166 E N 0.437 120.401 120.200 -0.393 0.000 2.077 166 E HA -0.153 4.201 4.350 0.005 0.000 0.193 166 E C 2.069 178.489 176.600 -0.300 0.000 0.989 166 E CA 0.997 57.169 56.400 -0.379 0.000 0.800 166 E CB -0.201 29.171 29.700 -0.548 0.000 0.746 166 E HN 0.367 nan 8.360 nan 0.000 0.452 167 M N -0.021 119.397 119.600 -0.304 0.000 2.117 167 M HA -0.120 4.364 4.480 0.005 0.000 0.262 167 M C 2.382 178.488 176.300 -0.323 0.000 1.065 167 M CA 1.265 56.392 55.300 -0.290 0.000 1.114 167 M CB -0.368 32.069 32.600 -0.273 0.000 1.361 167 M HN 0.048 nan 8.290 nan 0.000 0.408 168 I N -0.421 119.938 120.570 -0.352 0.000 2.252 168 I HA -0.269 3.905 4.170 0.005 0.000 0.245 168 I C 2.532 178.469 176.117 -0.301 0.000 1.102 168 I CA 1.235 62.309 61.300 -0.376 0.000 1.385 168 I CB -0.466 37.314 38.000 -0.366 0.000 1.064 168 I HN 0.256 nan 8.210 nan 0.000 0.414 169 R N 0.766 121.124 120.500 -0.237 0.000 2.091 169 R HA -0.188 4.155 4.340 0.005 0.000 0.238 169 R C 1.929 178.123 176.300 -0.176 0.000 1.136 169 R CA 1.826 57.821 56.100 -0.175 0.000 0.959 169 R CB -0.413 29.800 30.300 -0.145 0.000 0.856 169 R HN 0.349 nan 8.270 nan 0.000 0.437 170 D N 0.663 120.943 120.400 -0.200 0.000 2.117 170 D HA -0.160 4.484 4.640 0.005 0.000 0.197 170 D C 1.804 177.979 176.300 -0.208 0.000 0.987 170 D CA 0.829 54.719 54.000 -0.182 0.000 0.829 170 D CB -0.243 40.445 40.800 -0.186 0.000 0.961 170 D HN 0.051 nan 8.370 nan 0.000 0.460 171 L N 0.485 121.527 121.223 -0.303 0.000 2.017 171 L HA -0.147 4.196 4.340 0.005 0.000 0.208 171 L C 2.120 178.786 176.870 -0.342 0.000 1.073 171 L CA 1.617 56.209 54.840 -0.412 0.000 0.745 171 L CB -0.592 41.045 42.059 -0.703 0.000 0.894 171 L HN 0.056 nan 8.230 nan 0.000 0.432 172 C N -0.744 118.393 119.300 -0.273 0.000 2.435 172 C HA -0.101 4.363 4.460 0.005 0.000 0.279 172 C C 2.750 177.715 174.990 -0.042 0.000 1.321 172 C CA 0.330 59.290 59.018 -0.097 0.000 1.752 172 C CB -0.862 26.847 27.740 -0.052 0.000 1.959 172 C HN 0.598 nan 8.230 nan 0.000 0.500 173 Q N 0.771 120.526 119.800 -0.075 0.000 2.046 173 Q HA -0.076 4.268 4.340 0.005 0.000 0.200 173 Q C 2.544 178.525 176.000 -0.032 0.000 0.975 173 Q CA 2.039 57.814 55.803 -0.046 0.000 0.836 173 Q CB -0.688 28.013 28.738 -0.062 0.000 0.896 173 Q HN 0.699 nan 8.270 nan 0.000 0.428 174 A N 0.533 123.321 122.820 -0.054 0.000 1.930 174 A HA -0.109 4.214 4.320 0.005 0.000 0.217 174 A C 0.694 178.285 177.584 0.010 0.000 1.175 174 A CA 1.348 53.365 52.037 -0.034 0.000 0.627 174 A CB 0.014 18.977 19.000 -0.061 0.000 0.815 174 A HN 0.244 nan 8.150 nan 0.000 0.443 175 D N -1.209 119.219 120.400 0.046 0.000 2.421 175 D HA 0.291 4.935 4.640 0.005 0.000 0.254 175 D C 0.302 176.703 176.300 0.168 0.000 1.238 175 D CA -0.519 53.562 54.000 0.134 0.000 0.919 175 D CB 0.761 41.719 40.800 0.263 0.000 1.152 175 D HN -0.149 nan 8.370 nan 0.000 0.552 176 K N 1.246 121.710 120.400 0.106 0.000 2.519 176 K HA -0.037 4.286 4.320 0.005 0.000 0.196 176 K C 1.595 178.259 176.600 0.108 0.000 1.041 176 K CA 0.784 57.127 56.287 0.094 0.000 0.954 176 K CB -0.582 31.952 32.500 0.057 0.000 0.774 176 K HN 0.588 nan 8.250 nan 0.000 0.480 177 T N -3.690 110.937 114.554 0.121 0.000 3.067 177 T HA -0.024 4.329 4.350 0.005 0.000 0.261 177 T C 0.713 175.450 174.700 0.063 0.000 1.110 177 T CA -0.371 61.766 62.100 0.062 0.000 1.113 177 T CB -0.126 68.744 68.868 0.005 0.000 0.917 177 T HN 0.065 nan 8.240 nan 0.000 0.499 178 W N 2.694 123.996 121.300 0.003 0.000 2.170 178 W HA 0.473 5.136 4.660 0.005 0.000 0.336 178 W C 0.009 176.532 176.519 0.007 0.000 1.283 178 W CA -0.449 56.898 57.345 0.003 0.000 1.224 178 W CB 0.469 29.921 29.460 -0.014 0.000 1.132 178 W HN 0.062 nan 8.180 nan 0.000 0.571 179 N N 2.108 120.986 118.700 0.296 0.000 2.346 179 N HA 0.642 5.385 4.740 0.005 0.000 0.289 179 N C -1.155 174.508 175.510 0.256 0.000 1.027 179 N CA -0.476 52.697 53.050 0.204 0.000 0.864 179 N CB 1.528 40.085 38.487 0.117 0.000 1.370 179 N HN 0.351 nan 8.380 nan 0.000 0.481 180 V N 0.349 120.375 119.914 0.187 0.000 2.733 180 V HA 0.602 4.725 4.120 0.005 0.000 0.306 180 V C -0.666 175.489 176.094 0.101 0.000 1.084 180 V CA -0.748 61.647 62.300 0.157 0.000 0.905 180 V CB 2.261 34.149 31.823 0.108 0.000 1.010 180 V HN 0.269 nan 8.190 nan 0.000 0.424 181 V N 5.915 125.893 119.914 0.106 0.000 2.378 181 V HA 0.547 4.670 4.120 0.005 0.000 0.288 181 V C -0.133 176.008 176.094 0.079 0.000 1.016 181 V CA -0.609 61.751 62.300 0.101 0.000 0.840 181 V CB 1.267 33.175 31.823 0.142 0.000 0.994 181 V HN 0.724 nan 8.190 nan 0.000 0.431 182 L N 6.377 127.626 121.223 0.043 0.000 2.265 182 L HA 0.556 4.899 4.340 0.005 0.000 0.289 182 L C -0.592 176.265 176.870 -0.022 0.000 1.033 182 L CA -0.374 54.498 54.840 0.053 0.000 0.814 182 L CB 1.112 43.202 42.059 0.052 0.000 1.203 182 L HN 0.423 nan 8.230 nan 0.000 0.423 183 L N 4.738 125.888 121.223 -0.121 0.000 2.262 183 L HA 0.437 4.780 4.340 0.005 0.000 0.288 183 L C 0.202 176.900 176.870 -0.287 0.000 1.035 183 L CA -0.428 54.326 54.840 -0.143 0.000 0.820 183 L CB 1.048 43.007 42.059 -0.167 0.000 1.204 183 L HN 0.556 nan 8.230 nan 0.000 0.424 184 R N 3.226 123.666 120.500 -0.099 0.000 2.308 184 R HA 0.287 4.630 4.340 0.005 0.000 0.325 184 R C -0.974 175.353 176.300 0.044 0.000 1.161 184 R CA -0.573 55.433 56.100 -0.157 0.000 1.022 184 R CB 0.229 30.478 30.300 -0.085 0.000 1.091 184 R HN 0.309 nan 8.270 nan 0.000 0.497 185 Y N 2.203 122.489 120.300 -0.024 0.000 2.379 185 Y HA 0.065 4.618 4.550 0.005 0.000 0.337 185 Y C 1.019 176.921 175.900 0.003 0.000 1.238 185 Y CA -0.640 57.509 58.100 0.082 0.000 1.405 185 Y CB 0.117 38.617 38.460 0.068 0.000 1.310 185 Y HN 0.373 nan 8.280 nan 0.000 0.569 186 F N 0.380 120.477 119.950 0.246 0.000 2.593 186 F HA 0.228 4.758 4.527 0.006 0.000 0.172 186 F C 0.344 176.212 175.800 0.114 0.000 1.020 186 F CA -0.373 57.714 58.000 0.146 0.000 0.945 186 F CB 0.036 39.105 39.000 0.115 0.000 2.122 186 F HN 0.273 nan 8.300 nan 0.000 0.690 187 N N 1.186 120.025 118.700 0.232 0.000 2.609 187 N HA 0.295 5.038 4.740 0.005 0.000 0.234 187 N C -2.822 172.820 175.510 0.221 0.000 1.001 187 N CA -1.540 51.587 53.050 0.128 0.000 0.926 187 N CB 0.742 39.155 38.487 -0.124 0.000 1.130 187 N HN -0.122 nan 8.380 nan 0.000 0.510 188 P HA 0.112 nan 4.420 nan 0.000 0.267 188 P C -0.102 177.348 177.300 0.250 0.000 1.205 188 P CA 0.095 63.293 63.100 0.164 0.000 0.765 188 P CB 1.125 32.855 31.700 0.050 0.000 0.828 189 T N 0.985 115.636 114.554 0.163 0.000 2.731 189 T HA 0.678 5.031 4.350 0.005 0.000 0.300 189 T C -0.415 174.226 174.700 -0.098 0.000 1.283 189 T CA 0.452 62.629 62.100 0.127 0.000 1.005 189 T CB 0.922 69.867 68.868 0.128 0.000 1.420 189 T HN 0.688 nan 8.240 nan 0.000 0.503 190 G N 0.469 109.185 108.800 -0.141 0.000 2.660 190 G HA2 0.467 4.430 3.960 0.005 0.000 0.215 190 G HA3 0.467 4.430 3.960 0.005 0.000 0.215 190 G C -0.332 174.422 174.900 -0.243 0.000 1.345 190 G CA -0.123 44.737 45.100 -0.399 0.000 0.877 190 G HN 1.914 nan 8.290 nan 0.000 0.549 191 A N -1.732 120.944 122.820 -0.239 0.000 2.586 191 A HA 0.696 5.019 4.320 0.005 0.000 0.291 191 A C -0.306 177.459 177.584 0.302 0.000 1.062 191 A CA 0.478 52.543 52.037 0.046 0.000 0.666 191 A CB 0.820 19.850 19.000 0.050 0.000 1.281 191 A HN 2.028 nan 8.150 nan 0.000 0.421 192 H N 1.045 120.368 119.070 0.423 0.000 2.972 192 H HA 0.206 4.765 4.556 0.005 0.000 0.343 192 H C 1.518 176.965 175.328 0.197 0.000 1.054 192 H CA 0.893 57.118 56.048 0.295 0.000 1.412 192 H CB 1.233 31.081 29.762 0.143 0.000 1.385 192 H HN 0.867 nan 8.280 nan 0.000 0.600 193 A N 3.641 126.237 122.820 -0.373 0.000 2.084 193 A HA -0.224 4.100 4.320 0.005 0.000 0.221 193 A C 2.478 180.056 177.584 -0.010 0.000 1.161 193 A CA 1.819 53.759 52.037 -0.161 0.000 0.653 193 A CB -0.710 18.167 19.000 -0.206 0.000 0.802 193 A HN 0.814 nan 8.150 nan 0.000 0.457 194 S N -1.732 114.044 115.700 0.127 0.000 2.423 194 S HA 0.246 4.719 4.470 0.005 0.000 0.231 194 S C 1.711 176.430 174.600 0.198 0.000 1.014 194 S CA 1.345 59.690 58.200 0.241 0.000 0.965 194 S CB -0.654 62.782 63.200 0.394 0.000 0.785 194 S HN 1.973 nan 8.310 nan 0.000 0.495 195 G N -0.300 108.642 108.800 0.237 0.000 2.179 195 G HA2 -0.298 3.666 3.960 0.005 0.000 0.260 195 G HA3 -0.298 3.666 3.960 0.005 0.000 0.260 195 G C 0.801 175.899 174.900 0.329 0.000 0.977 195 G CA 0.222 45.468 45.100 0.244 0.000 0.641 195 G HN 0.633 nan 8.290 nan 0.000 0.533 196 C N 0.289 119.754 119.300 0.276 0.000 2.495 196 C HA 0.521 4.985 4.460 0.005 0.000 0.275 196 C C 1.349 176.528 174.990 0.315 0.000 1.392 196 C CA 0.916 60.100 59.018 0.276 0.000 1.766 196 C CB -1.253 26.587 27.740 0.167 0.000 1.933 196 C HN 0.706 nan 8.230 nan 0.000 0.519 197 I N -1.966 118.627 120.570 0.037 0.000 3.042 197 I HA 0.914 5.087 4.170 0.005 0.000 0.310 197 I C -0.102 175.387 176.117 -1.047 0.000 1.117 197 I CA -0.397 60.684 61.300 -0.365 0.000 1.003 197 I CB 1.846 39.731 38.000 -0.193 0.000 1.228 197 I HN 0.144 nan 8.210 nan 0.000 0.443 198 G N 1.875 109.698 108.800 -1.628 0.000 2.321 198 G HA2 0.200 4.164 3.960 0.005 0.000 0.296 198 G HA3 0.200 4.164 3.960 0.005 0.000 0.296 198 G C -1.960 172.347 174.900 -0.988 0.000 1.287 198 G CA -0.851 43.383 45.100 -1.444 0.000 0.846 198 G HN 0.918 nan 8.290 nan 0.000 0.508 199 E N -0.253 119.442 120.200 -0.841 0.000 2.376 199 E HA 0.289 4.643 4.350 0.005 0.000 0.266 199 E C -0.928 175.593 176.600 -0.131 0.000 1.009 199 E CA 0.073 56.030 56.400 -0.738 0.000 0.902 199 E CB 0.727 29.767 29.700 -1.099 0.000 0.972 199 E HN 0.346 nan 8.360 nan 0.000 0.439 200 D N 6.088 126.472 120.400 -0.026 0.000 2.634 200 D HA 0.250 4.894 4.640 0.005 0.000 0.318 200 D C -2.398 173.933 176.300 0.051 0.000 1.226 200 D CA -1.919 52.137 54.000 0.093 0.000 0.899 200 D CB 0.502 41.431 40.800 0.216 0.000 1.025 200 D HN 0.208 nan 8.370 nan 0.000 0.501 201 P HA 0.129 nan 4.420 nan 0.000 0.269 201 P C -0.621 176.680 177.300 0.002 0.000 1.209 201 P CA -0.215 62.886 63.100 0.001 0.000 0.776 201 P CB 0.752 32.445 31.700 -0.013 0.000 0.876 202 Q N 1.187 120.996 119.800 0.014 0.000 2.293 202 Q HA 0.556 4.899 4.340 0.005 0.000 0.261 202 Q C 0.837 176.843 176.000 0.010 0.000 0.960 202 Q CA -0.098 55.712 55.803 0.012 0.000 0.882 202 Q CB 1.782 30.537 28.738 0.028 0.000 1.275 202 Q HN 0.890 nan 8.270 nan 0.000 0.445 203 G N 1.894 110.694 108.800 -0.001 0.000 2.632 203 G HA2 -0.238 3.725 3.960 0.005 0.000 0.224 203 G HA3 -0.238 3.725 3.960 0.005 0.000 0.224 203 G C -0.395 174.509 174.900 0.008 0.000 1.341 203 G CA -0.842 44.263 45.100 0.008 0.000 0.880 203 G HN 0.578 nan 8.290 nan 0.000 0.566 204 I N 2.926 123.519 120.570 0.038 0.000 2.517 204 I HA 0.222 4.395 4.170 0.005 0.000 0.285 204 I C -1.533 174.654 176.117 0.115 0.000 1.106 204 I CA -1.289 60.055 61.300 0.073 0.000 1.402 204 I CB 0.764 38.845 38.000 0.135 0.000 1.399 204 I HN 0.233 nan 8.210 nan 0.000 0.535 205 P HA 0.115 nan 4.420 nan 0.000 0.271 205 P C -0.168 177.273 177.300 0.236 0.000 1.216 205 P CA -0.216 62.972 63.100 0.148 0.000 0.776 205 P CB 0.638 32.407 31.700 0.114 0.000 0.881 206 N N 0.983 119.779 118.700 0.160 0.000 2.409 206 N HA -0.015 4.728 4.740 0.005 0.000 0.174 206 N C 0.290 175.902 175.510 0.171 0.000 1.037 206 N CA 0.511 53.656 53.050 0.159 0.000 0.898 206 N CB -0.136 38.408 38.487 0.095 0.000 1.010 206 N HN 0.542 nan 8.380 nan 0.000 0.445 207 N N 1.381 120.167 118.700 0.145 0.000 2.515 207 N HA 0.032 4.775 4.740 0.005 0.000 0.279 207 N C 1.130 176.730 175.510 0.150 0.000 1.164 207 N CA -0.482 52.653 53.050 0.141 0.000 0.982 207 N CB 1.323 39.879 38.487 0.115 0.000 1.170 207 N HN -0.096 nan 8.380 nan 0.000 0.474 208 L N 0.702 122.008 121.223 0.138 0.000 1.976 208 L HA -0.112 4.231 4.340 0.005 0.000 0.209 208 L C 1.999 178.912 176.870 0.072 0.000 1.071 208 L CA 1.791 56.678 54.840 0.079 0.000 0.746 208 L CB -0.570 41.534 42.059 0.074 0.000 0.890 208 L HN 0.484 nan 8.230 nan 0.000 0.432 209 M N -0.069 119.557 119.600 0.043 0.000 2.073 209 M HA -0.149 4.334 4.480 0.005 0.000 0.258 209 M C 0.025 176.346 176.300 0.035 0.000 1.070 209 M CA 2.089 57.387 55.300 -0.003 0.000 1.103 209 M CB -2.891 29.679 32.600 -0.050 0.000 1.321 209 M HN 0.225 nan 8.290 nan 0.000 0.405 210 P HA -0.146 nan 4.420 nan 0.000 0.219 210 P C 1.726 179.042 177.300 0.027 0.000 1.150 210 P CA 1.281 64.394 63.100 0.022 0.000 0.814 210 P CB -0.383 31.318 31.700 0.001 0.000 0.787 211 Y N 0.373 120.666 120.300 -0.012 0.000 2.163 211 Y HA -0.183 4.370 4.550 0.005 0.000 0.288 211 Y C 2.274 178.162 175.900 -0.020 0.000 1.136 211 Y CA 1.155 59.248 58.100 -0.013 0.000 1.147 211 Y CB -0.700 37.750 38.460 -0.016 0.000 0.987 211 Y HN -0.313 nan 8.280 nan 0.000 0.509 212 V N 0.017 120.055 119.914 0.207 0.000 2.255 212 V HA -0.364 3.759 4.120 0.005 0.000 0.247 212 V C 2.570 178.701 176.094 0.062 0.000 1.051 212 V CA 2.286 64.653 62.300 0.111 0.000 1.018 212 V CB -1.212 30.621 31.823 0.017 0.000 0.641 212 V HN 0.650 nan 8.190 nan 0.000 0.445 213 S N -0.379 115.356 115.700 0.058 0.000 2.400 213 S HA -0.305 4.169 4.470 0.005 0.000 0.232 213 S C 1.862 176.498 174.600 0.060 0.000 1.025 213 S CA 1.747 60.013 58.200 0.110 0.000 0.993 213 S CB -0.524 62.750 63.200 0.123 0.000 0.808 213 S HN 0.716 nan 8.310 nan 0.000 0.478 214 Q N 0.261 120.024 119.800 -0.061 0.000 2.230 214 Q HA 0.057 4.401 4.340 0.005 0.000 0.202 214 Q C 2.242 178.176 176.000 -0.110 0.000 0.963 214 Q CA 1.176 56.895 55.803 -0.141 0.000 0.866 214 Q CB -0.250 28.316 28.738 -0.286 0.000 0.931 214 Q HN 0.521 nan 8.270 nan 0.000 0.452 215 V N 0.617 120.490 119.914 -0.067 0.000 2.379 215 V HA -0.200 3.924 4.120 0.005 0.000 0.245 215 V C 2.224 178.326 176.094 0.013 0.000 1.044 215 V CA 1.706 64.000 62.300 -0.011 0.000 1.036 215 V CB -0.739 31.127 31.823 0.073 0.000 0.664 215 V HN 0.353 nan 8.190 nan 0.000 0.453 216 A N -0.221 122.620 122.820 0.035 0.000 1.933 216 A HA -0.209 4.114 4.320 0.005 0.000 0.218 216 A C 2.113 179.774 177.584 0.128 0.000 1.175 216 A CA 2.056 54.102 52.037 0.014 0.000 0.628 216 A CB -0.542 18.410 19.000 -0.080 0.000 0.814 216 A HN 0.466 nan 8.150 nan 0.000 0.444 217 I N -1.349 119.363 120.570 0.235 0.000 2.928 217 I HA 0.137 4.310 4.170 0.005 0.000 0.266 217 I C 1.508 177.660 176.117 0.059 0.000 1.234 217 I CA 1.348 62.770 61.300 0.204 0.000 1.483 217 I CB 0.082 38.106 38.000 0.040 0.000 1.097 217 I HN 0.528 nan 8.210 nan 0.000 0.455 218 G N 0.282 109.094 108.800 0.020 0.000 2.144 218 G HA2 -0.324 3.639 3.960 0.005 0.000 0.218 218 G HA3 -0.324 3.639 3.960 0.005 0.000 0.218 218 G C 1.304 176.179 174.900 -0.041 0.000 0.988 218 G CA 0.355 45.449 45.100 -0.010 0.000 0.659 218 G HN 0.378 nan 8.290 nan 0.000 0.522 219 R N -0.239 120.219 120.500 -0.069 0.000 2.153 219 R HA 0.113 4.457 4.340 0.005 0.000 0.218 219 R C 0.882 177.117 176.300 -0.109 0.000 1.072 219 R CA 0.728 56.769 56.100 -0.099 0.000 0.990 219 R CB 0.012 30.230 30.300 -0.136 0.000 0.889 219 R HN 0.281 nan 8.270 nan 0.000 0.452 220 R N 0.362 120.789 120.500 -0.122 0.000 2.670 220 R HA 0.147 4.490 4.340 0.005 0.000 0.289 220 R C 0.415 176.709 176.300 -0.010 0.000 0.965 220 R CA -0.595 55.443 56.100 -0.103 0.000 0.899 220 R CB 1.444 31.584 30.300 -0.265 0.000 1.173 220 R HN 0.035 nan 8.270 nan 0.000 0.456 221 E N 1.085 121.304 120.200 0.032 0.000 2.031 221 E HA -0.046 4.307 4.350 0.005 0.000 0.193 221 E C 0.327 176.967 176.600 0.067 0.000 0.994 221 E CA 1.304 57.729 56.400 0.041 0.000 0.800 221 E CB 0.131 29.856 29.700 0.042 0.000 0.752 221 E HN 0.632 nan 8.360 nan 0.000 0.447 222 A N 0.128 123.023 122.820 0.125 0.000 2.612 222 A HA 0.481 4.804 4.320 0.005 0.000 0.293 222 A C -1.391 176.327 177.584 0.223 0.000 1.075 222 A CA -0.809 51.311 52.037 0.139 0.000 0.680 222 A CB 1.059 20.104 19.000 0.076 0.000 1.279 222 A HN 0.100 nan 8.150 nan 0.000 0.411 223 L N 0.974 122.303 121.223 0.176 0.000 2.367 223 L HA 0.423 4.766 4.340 0.005 0.000 0.275 223 L C -0.264 176.552 176.870 -0.091 0.000 1.129 223 L CA 0.246 55.107 54.840 0.034 0.000 0.839 223 L CB 0.169 42.244 42.059 0.027 0.000 1.133 223 L HN 0.644 nan 8.230 nan 0.000 0.453 224 N N 3.587 122.095 118.700 -0.320 0.000 2.422 224 N HA 0.377 5.120 4.740 0.005 0.000 0.266 224 N C -1.206 174.004 175.510 -0.500 0.000 1.007 224 N CA -0.609 52.292 53.050 -0.247 0.000 0.941 224 N CB 1.511 39.929 38.487 -0.115 0.000 1.115 224 N HN 0.411 nan 8.380 nan 0.000 0.492 225 V N 3.920 123.685 119.914 -0.248 0.000 2.385 225 V HA 0.178 4.301 4.120 0.005 0.000 0.269 225 V C -0.133 175.916 176.094 -0.074 0.000 1.043 225 V CA -0.440 61.705 62.300 -0.259 0.000 0.906 225 V CB -0.131 31.642 31.823 -0.083 0.000 0.995 225 V HN 0.647 nan 8.190 nan 0.000 0.467 226 F N 4.424 124.397 119.950 0.038 0.000 2.679 226 F HA 0.502 5.033 4.527 0.005 0.000 0.351 226 F C 1.297 177.186 175.800 0.147 0.000 1.279 226 F CA 0.150 58.193 58.000 0.072 0.000 1.227 226 F CB 0.022 39.064 39.000 0.069 0.000 1.623 226 F HN 0.774 nan 8.300 nan 0.000 0.666 227 G N 2.681 111.634 108.800 0.254 0.000 2.777 227 G HA2 -0.252 3.711 3.960 0.005 0.000 0.686 227 G HA3 -0.252 3.711 3.960 0.005 0.000 0.686 227 G C -0.325 174.658 174.900 0.137 0.000 1.177 227 G CA -0.505 44.673 45.100 0.131 0.000 0.775 227 G HN 0.749 nan 8.290 nan 0.000 0.613 228 N N -0.082 118.648 118.700 0.050 0.000 2.305 228 N HA 0.187 4.930 4.740 0.005 0.000 0.248 228 N C 0.318 175.846 175.510 0.029 0.000 1.290 228 N CA 0.569 53.664 53.050 0.076 0.000 0.873 228 N CB 0.742 39.274 38.487 0.075 0.000 1.261 228 N HN 0.668 nan 8.380 nan 0.000 0.504 229 D N -0.836 119.517 120.400 -0.078 0.000 2.670 229 D HA 0.112 4.756 4.640 0.005 0.000 0.255 229 D C -0.534 175.672 176.300 -0.157 0.000 1.286 229 D CA -0.529 53.406 54.000 -0.108 0.000 0.830 229 D CB -0.641 40.081 40.800 -0.130 0.000 1.065 229 D HN 0.082 nan 8.370 nan 0.000 0.486 230 Y N 0.794 121.118 120.300 0.041 0.000 2.334 230 Y HA 0.247 4.800 4.550 0.005 0.000 0.325 230 Y C 1.030 176.953 175.900 0.038 0.000 1.308 230 Y CA -0.941 57.184 58.100 0.041 0.000 1.389 230 Y CB 0.755 39.244 38.460 0.048 0.000 1.328 230 Y HN -0.139 nan 8.280 nan 0.000 0.532 231 D N 0.806 121.344 120.400 0.230 0.000 2.801 231 D HA 0.092 4.735 4.640 0.005 0.000 0.232 231 D C -0.632 175.746 176.300 0.131 0.000 1.128 231 D CA -0.232 53.851 54.000 0.139 0.000 1.003 231 D CB -0.663 40.201 40.800 0.105 0.000 1.110 231 D HN 0.521 nan 8.370 nan 0.000 0.477 232 T N -2.228 112.407 114.554 0.135 0.000 2.916 232 T HA 0.232 4.585 4.350 0.005 0.000 0.292 232 T C 1.122 175.870 174.700 0.080 0.000 1.055 232 T CA -0.797 61.365 62.100 0.105 0.000 1.009 232 T CB 1.644 70.577 68.868 0.109 0.000 1.118 232 T HN 0.229 nan 8.240 nan 0.000 0.497 233 E N 0.938 121.173 120.200 0.057 0.000 2.147 233 E HA -0.291 4.062 4.350 0.005 0.000 0.199 233 E C 0.790 177.417 176.600 0.046 0.000 1.005 233 E CA 2.354 58.780 56.400 0.043 0.000 0.810 233 E CB -0.242 29.472 29.700 0.025 0.000 0.736 233 E HN 0.816 nan 8.360 nan 0.000 0.460 234 D N -2.018 118.415 120.400 0.054 0.000 2.469 234 D HA 0.163 4.806 4.640 0.005 0.000 0.215 234 D C 1.255 177.596 176.300 0.069 0.000 1.154 234 D CA 0.565 54.596 54.000 0.052 0.000 0.832 234 D CB 0.596 41.419 40.800 0.038 0.000 1.008 234 D HN 0.351 nan 8.370 nan 0.000 0.506 235 G N 0.266 109.124 108.800 0.097 0.000 2.253 235 G HA2 -0.277 3.687 3.960 0.005 0.000 0.251 235 G HA3 -0.277 3.687 3.960 0.005 0.000 0.251 235 G C 0.567 175.591 174.900 0.207 0.000 0.998 235 G CA 0.601 45.779 45.100 0.129 0.000 0.621 235 G HN 0.871 nan 8.290 nan 0.000 0.524 236 T N -0.559 114.090 114.554 0.157 0.000 2.934 236 T HA 0.662 5.015 4.350 0.005 0.000 0.283 236 T C 1.000 175.776 174.700 0.127 0.000 1.005 236 T CA 0.409 62.613 62.100 0.174 0.000 1.041 236 T CB 1.797 70.704 68.868 0.065 0.000 1.042 236 T HN 1.563 nan 8.240 nan 0.000 0.505 237 G N 0.305 109.137 108.800 0.052 0.000 2.414 237 G HA2 0.454 4.417 3.960 0.005 0.000 0.236 237 G HA3 0.454 4.417 3.960 0.005 0.000 0.236 237 G C -0.632 174.278 174.900 0.017 0.000 1.293 237 G CA -0.495 44.544 45.100 -0.101 0.000 0.869 237 G HN 0.794 nan 8.290 nan 0.000 0.556 238 V N 4.147 124.067 119.914 0.010 0.000 2.555 238 V HA 0.671 4.794 4.120 0.005 0.000 0.302 238 V C -0.135 175.998 176.094 0.065 0.000 1.038 238 V CA -0.817 61.529 62.300 0.076 0.000 0.887 238 V CB 1.683 33.550 31.823 0.074 0.000 0.991 238 V HN 0.799 nan 8.190 nan 0.000 0.434 239 R N 1.798 122.325 120.500 0.044 0.000 2.774 239 R HA 0.406 4.749 4.340 0.005 0.000 0.272 239 R C -1.296 174.890 176.300 -0.191 0.000 1.000 239 R CA -0.888 55.120 56.100 -0.154 0.000 0.906 239 R CB 1.830 31.814 30.300 -0.526 0.000 1.227 239 R HN 0.687 nan 8.270 nan 0.000 0.468 240 D N 1.780 122.120 120.400 -0.099 0.000 2.441 240 D HA 0.152 4.795 4.640 0.005 0.000 0.221 240 D C -0.749 175.523 176.300 -0.047 0.000 1.156 240 D CA -0.200 53.796 54.000 -0.006 0.000 0.896 240 D CB -0.050 40.772 40.800 0.036 0.000 1.028 240 D HN 0.244 nan 8.370 nan 0.000 0.509 241 Y N 2.970 123.402 120.300 0.221 0.000 2.359 241 Y HA 0.286 4.839 4.550 0.005 0.000 0.334 241 Y C 0.751 176.765 175.900 0.190 0.000 1.058 241 Y CA -0.430 57.788 58.100 0.197 0.000 1.244 241 Y CB 1.040 39.597 38.460 0.161 0.000 1.187 241 Y HN 0.294 nan 8.280 nan 0.000 0.510 242 I N 3.495 124.242 120.570 0.295 0.000 2.509 242 I HA 0.264 4.437 4.170 0.005 0.000 0.293 242 I C -0.571 175.677 176.117 0.218 0.000 1.020 242 I CA -0.920 60.535 61.300 0.258 0.000 1.088 242 I CB 0.957 39.122 38.000 0.275 0.000 1.267 242 I HN 0.623 nan 8.210 nan 0.000 0.430 243 H N 6.556 125.698 119.070 0.121 0.000 2.929 243 H HA 0.023 4.582 4.556 0.005 0.000 0.317 243 H C 0.854 176.175 175.328 -0.012 0.000 1.031 243 H CA 0.776 56.858 56.048 0.056 0.000 1.466 243 H CB 1.896 31.685 29.762 0.045 0.000 1.482 243 H HN 0.661 nan 8.280 nan 0.000 0.561 244 V N 5.926 125.790 119.914 -0.084 0.000 2.546 244 V HA -0.227 3.896 4.120 0.005 0.000 0.254 244 V C 1.980 178.036 176.094 -0.064 0.000 1.076 244 V CA 1.794 63.929 62.300 -0.276 0.000 1.087 244 V CB -0.286 31.034 31.823 -0.838 0.000 0.674 244 V HN 0.637 nan 8.190 nan 0.000 0.470 245 V N -0.108 119.993 119.914 0.313 0.000 2.379 245 V HA -0.160 3.963 4.120 0.005 0.000 0.245 245 V C 2.320 178.510 176.094 0.159 0.000 1.044 245 V CA 2.230 64.640 62.300 0.184 0.000 1.036 245 V CB -0.632 31.238 31.823 0.079 0.000 0.664 245 V HN 0.576 nan 8.190 nan 0.000 0.453 246 D N -0.190 120.328 120.400 0.196 0.000 2.117 246 D HA -0.123 4.520 4.640 0.005 0.000 0.198 246 D C 2.027 178.611 176.300 0.472 0.000 0.982 246 D CA 0.997 55.191 54.000 0.324 0.000 0.828 246 D CB -0.139 40.837 40.800 0.293 0.000 0.967 246 D HN 0.257 nan 8.370 nan 0.000 0.464 247 L N 1.193 122.588 121.223 0.287 0.000 2.012 247 L HA -0.181 4.162 4.340 0.005 0.000 0.210 247 L C 2.296 179.275 176.870 0.182 0.000 1.073 247 L CA 1.819 56.734 54.840 0.125 0.000 0.748 247 L CB -0.762 41.251 42.059 -0.078 0.000 0.891 247 L HN -0.040 nan 8.230 nan 0.000 0.431 248 A N -0.982 121.900 122.820 0.104 0.000 1.883 248 A HA -0.266 4.058 4.320 0.005 0.000 0.217 248 A C 2.315 180.017 177.584 0.197 0.000 1.186 248 A CA 2.039 54.130 52.037 0.090 0.000 0.624 248 A CB -0.531 18.480 19.000 0.019 0.000 0.822 248 A HN 0.470 nan 8.150 nan 0.000 0.444 249 K N -0.804 119.727 120.400 0.218 0.000 2.209 249 K HA -0.097 4.226 4.320 0.005 0.000 0.204 249 K C 1.985 178.690 176.600 0.176 0.000 1.048 249 K CA 0.906 57.339 56.287 0.243 0.000 0.940 249 K CB -0.399 32.293 32.500 0.320 0.000 0.729 249 K HN 0.496 nan 8.250 nan 0.000 0.451 250 G N 0.270 109.051 108.800 -0.032 0.000 2.448 250 G HA2 -0.234 3.729 3.960 0.005 0.000 0.219 250 G HA3 -0.234 3.729 3.960 0.005 0.000 0.219 250 G C 0.901 175.572 174.900 -0.380 0.000 1.127 250 G CA 0.821 45.483 45.100 -0.731 0.000 0.766 250 G HN 0.343 nan 8.290 nan 0.000 0.552 251 H N -0.047 118.933 119.070 -0.151 0.000 2.428 251 H HA 0.082 4.641 4.556 0.005 0.000 0.296 251 H C 2.454 177.729 175.328 -0.088 0.000 1.062 251 H CA 0.699 56.699 56.048 -0.080 0.000 1.350 251 H CB 0.161 29.932 29.762 0.014 0.000 1.403 251 H HN 0.241 nan 8.280 nan 0.000 0.533 252 I N 0.348 120.947 120.570 0.049 0.000 2.286 252 I HA -0.099 4.075 4.170 0.005 0.000 0.245 252 I C 2.502 178.638 176.117 0.031 0.000 1.104 252 I CA 1.080 62.382 61.300 0.002 0.000 1.397 252 I CB -1.444 36.605 38.000 0.082 0.000 1.072 252 I HN 0.235 nan 8.210 nan 0.000 0.417 253 A N 1.084 123.919 122.820 0.025 0.000 1.933 253 A HA -0.095 4.228 4.320 0.005 0.000 0.218 253 A C 2.570 180.134 177.584 -0.033 0.000 1.175 253 A CA 1.870 53.918 52.037 0.019 0.000 0.628 253 A CB -0.710 18.308 19.000 0.030 0.000 0.814 253 A HN 0.400 nan 8.150 nan 0.000 0.444 254 A N -0.179 122.589 122.820 -0.086 0.000 1.933 254 A HA -0.045 4.279 4.320 0.005 0.000 0.218 254 A C 2.156 179.743 177.584 0.005 0.000 1.175 254 A CA 1.466 53.471 52.037 -0.054 0.000 0.628 254 A CB -0.574 18.369 19.000 -0.094 0.000 0.814 254 A HN 0.482 nan 8.150 nan 0.000 0.444 255 L N -1.075 120.146 121.223 -0.003 0.000 2.017 255 L HA -0.209 4.134 4.340 0.005 0.000 0.208 255 L C 2.880 179.798 176.870 0.080 0.000 1.073 255 L CA 1.604 56.456 54.840 0.021 0.000 0.745 255 L CB -0.506 41.517 42.059 -0.060 0.000 0.894 255 L HN 0.355 nan 8.230 nan 0.000 0.432 256 R N -0.099 120.459 120.500 0.097 0.000 2.096 256 R HA -0.193 4.150 4.340 0.005 0.000 0.235 256 R C 2.302 178.650 176.300 0.080 0.000 1.127 256 R CA 1.126 57.291 56.100 0.107 0.000 0.968 256 R CB -0.240 30.123 30.300 0.105 0.000 0.861 256 R HN 0.097 nan 8.270 nan 0.000 0.440 257 K N 1.317 121.756 120.400 0.064 0.000 2.057 257 K HA -0.090 4.233 4.320 0.005 0.000 0.207 257 K C 1.897 178.550 176.600 0.089 0.000 1.049 257 K CA 1.245 57.577 56.287 0.075 0.000 0.931 257 K CB -0.356 32.195 32.500 0.085 0.000 0.714 257 K HN 0.092 nan 8.250 nan 0.000 0.440 258 L N 0.681 121.956 121.223 0.085 0.000 2.079 258 L HA -0.229 4.114 4.340 0.005 0.000 0.210 258 L C 2.127 179.042 176.870 0.074 0.000 1.081 258 L CA 1.442 56.333 54.840 0.084 0.000 0.752 258 L CB -0.443 41.661 42.059 0.077 0.000 0.896 258 L HN 0.173 nan 8.230 nan 0.000 0.433 259 K N 0.263 120.709 120.400 0.075 0.000 2.281 259 K HA -0.179 4.144 4.320 0.005 0.000 0.203 259 K C 1.559 178.195 176.600 0.059 0.000 1.046 259 K CA 1.098 57.425 56.287 0.067 0.000 0.938 259 K CB -0.165 32.379 32.500 0.074 0.000 0.737 259 K HN 0.511 nan 8.250 nan 0.000 0.458 260 E N 0.851 121.090 120.200 0.065 0.000 2.511 260 E HA -0.063 4.291 4.350 0.005 0.000 0.196 260 E C -0.324 176.311 176.600 0.058 0.000 1.066 260 E CA -0.052 56.384 56.400 0.060 0.000 0.871 260 E CB 0.167 29.908 29.700 0.067 0.000 0.863 260 E HN 0.121 nan 8.360 nan 0.000 0.520 261 Q N -0.892 118.944 119.800 0.060 0.000 2.470 261 Q HA -0.207 4.137 4.340 0.005 0.000 0.294 261 Q C 1.056 177.096 176.000 0.066 0.000 1.356 261 Q CA 0.985 56.822 55.803 0.057 0.000 0.805 261 Q CB -3.054 25.710 28.738 0.045 0.000 1.157 261 Q HN 0.631 nan 8.270 nan 0.000 0.431 262 C N -2.782 116.566 119.300 0.080 0.000 2.472 262 C HA 0.422 4.885 4.460 0.005 0.000 0.278 262 C C 1.665 176.704 174.990 0.081 0.000 1.447 262 C CA 0.514 59.584 59.018 0.087 0.000 1.773 262 C CB -1.101 26.706 27.740 0.113 0.000 1.793 262 C HN 1.115 nan 8.230 nan 0.000 0.544 263 G N -0.353 108.500 108.800 0.088 0.000 2.539 263 G HA2 -0.299 3.664 3.960 0.005 0.000 0.256 263 G HA3 -0.299 3.664 3.960 0.005 0.000 0.256 263 G C -0.121 174.827 174.900 0.080 0.000 1.233 263 G CA 0.075 45.228 45.100 0.087 0.000 0.936 263 G HN 1.275 nan 8.290 nan 0.000 0.571 264 C N 3.011 122.336 119.300 0.042 0.000 2.303 264 C HA 0.798 5.261 4.460 0.005 0.000 0.341 264 C C 0.369 175.343 174.990 -0.027 0.000 1.244 264 C CA -0.619 58.404 59.018 0.008 0.000 1.765 264 C CB -0.872 26.850 27.740 -0.030 0.000 2.379 264 C HN 0.676 nan 8.230 nan 0.000 0.530 265 R N 5.923 126.392 120.500 -0.051 0.000 2.686 265 R HA 0.667 5.011 4.340 0.005 0.000 0.286 265 R C -1.136 174.958 176.300 -0.343 0.000 0.969 265 R CA -0.602 55.379 56.100 -0.199 0.000 0.898 265 R CB 1.559 31.782 30.300 -0.129 0.000 1.183 265 R HN 0.713 nan 8.270 nan 0.000 0.456 266 I N 2.817 123.040 120.570 -0.578 0.000 2.466 266 I HA 0.440 4.613 4.170 0.005 0.000 0.289 266 I C -1.097 174.639 176.117 -0.635 0.000 1.026 266 I CA -0.854 60.191 61.300 -0.426 0.000 1.078 266 I CB 1.534 39.421 38.000 -0.188 0.000 1.249 266 I HN 0.446 nan 8.210 nan 0.000 0.429 267 Y N 3.545 123.873 120.300 0.046 0.000 2.492 267 Y HA 0.373 4.926 4.550 0.005 0.000 0.346 267 Y C 0.014 175.980 175.900 0.110 0.000 0.997 267 Y CA -1.128 57.019 58.100 0.078 0.000 1.025 267 Y CB 1.588 40.068 38.460 0.033 0.000 1.263 267 Y HN 0.443 nan 8.280 nan 0.000 0.454 268 N N 2.434 121.361 118.700 0.378 0.000 2.530 268 N HA 0.349 5.092 4.740 0.005 0.000 0.273 268 N C -1.102 174.617 175.510 0.348 0.000 1.173 268 N CA -0.092 53.223 53.050 0.442 0.000 0.967 268 N CB 0.987 39.748 38.487 0.458 0.000 1.109 268 N HN 0.571 nan 8.380 nan 0.000 0.453 269 L N 1.787 123.242 121.223 0.386 0.000 2.384 269 L HA 0.539 4.882 4.340 0.005 0.000 0.261 269 L C 0.554 177.701 176.870 0.462 0.000 1.024 269 L CA -0.529 54.455 54.840 0.239 0.000 0.899 269 L CB 0.990 43.057 42.059 0.015 0.000 1.243 269 L HN 0.531 nan 8.230 nan 0.000 0.449 270 G N -0.255 108.772 108.800 0.378 0.000 2.708 270 G HA2 0.415 4.379 3.960 0.005 0.000 0.289 270 G HA3 0.415 4.379 3.960 0.005 0.000 0.289 270 G C 0.471 175.443 174.900 0.121 0.000 1.416 270 G CA 0.214 45.389 45.100 0.124 0.000 0.829 270 G HN 0.359 nan 8.290 nan 0.000 0.480 271 T N -3.739 110.834 114.554 0.032 0.000 3.044 271 T HA 0.372 4.725 4.350 0.005 0.000 0.255 271 T C 1.868 176.534 174.700 -0.056 0.000 1.073 271 T CA 1.240 63.340 62.100 0.000 0.000 1.125 271 T CB 0.187 69.080 68.868 0.041 0.000 0.908 271 T HN 2.393 nan 8.240 nan 0.000 0.480 272 G N 0.730 109.473 108.800 -0.095 0.000 2.175 272 G HA2 -0.192 3.771 3.960 0.005 0.000 0.244 272 G HA3 -0.192 3.771 3.960 0.005 0.000 0.244 272 G C 0.171 174.989 174.900 -0.137 0.000 0.982 272 G CA 0.160 45.210 45.100 -0.083 0.000 0.641 272 G HN 0.768 nan 8.290 nan 0.000 0.527 273 T N 0.977 115.422 114.554 -0.181 0.000 2.770 273 T HA 0.634 4.987 4.350 0.005 0.000 0.283 273 T C 0.509 174.950 174.700 -0.432 0.000 0.988 273 T CA 0.266 62.153 62.100 -0.354 0.000 0.957 273 T CB 1.786 70.475 68.868 -0.298 0.000 0.930 273 T HN 1.009 nan 8.240 nan 0.000 0.443 274 G N 1.900 110.303 108.800 -0.661 0.000 2.389 274 G HA2 0.624 4.587 3.960 0.005 0.000 0.317 274 G HA3 0.624 4.587 3.960 0.005 0.000 0.317 274 G C -1.630 172.969 174.900 -0.502 0.000 1.137 274 G CA -0.355 44.472 45.100 -0.455 0.000 0.870 274 G HN 0.571 nan 8.290 nan 0.000 0.496 275 Y N 0.034 120.373 120.300 0.066 0.000 2.512 275 Y HA 0.520 5.073 4.550 0.005 0.000 0.348 275 Y C 0.728 176.716 175.900 0.146 0.000 0.990 275 Y CA -0.883 57.279 58.100 0.103 0.000 1.033 275 Y CB 2.412 40.964 38.460 0.154 0.000 1.259 275 Y HN 0.732 nan 8.280 nan 0.000 0.461 276 S N -0.013 115.832 115.700 0.243 0.000 2.669 276 S HA 0.311 4.784 4.470 0.005 0.000 0.270 276 S C 0.846 175.510 174.600 0.106 0.000 1.225 276 S CA -0.567 57.722 58.200 0.149 0.000 0.991 276 S CB 1.041 64.289 63.200 0.080 0.000 0.987 276 S HN 0.462 nan 8.310 nan 0.000 0.552 277 V N 1.659 121.602 119.914 0.048 0.000 2.252 277 V HA -0.203 3.921 4.120 0.005 0.000 0.249 277 V C 2.456 178.469 176.094 -0.135 0.000 1.056 277 V CA 2.179 64.453 62.300 -0.043 0.000 1.022 277 V CB -1.247 30.529 31.823 -0.079 0.000 0.641 277 V HN 0.813 nan 8.190 nan 0.000 0.445 278 L N -0.644 120.484 121.223 -0.157 0.000 2.083 278 L HA -0.252 4.091 4.340 0.005 0.000 0.209 278 L C 2.695 179.482 176.870 -0.139 0.000 1.083 278 L CA 1.682 56.387 54.840 -0.225 0.000 0.752 278 L CB -0.702 41.247 42.059 -0.184 0.000 0.899 278 L HN 0.406 nan 8.230 nan 0.000 0.433 279 Q N -0.837 118.927 119.800 -0.061 0.000 2.124 279 Q HA -0.184 4.159 4.340 0.005 0.000 0.202 279 Q C 2.332 178.252 176.000 -0.134 0.000 0.977 279 Q CA 1.217 56.992 55.803 -0.045 0.000 0.850 279 Q CB -0.057 28.731 28.738 0.083 0.000 0.901 279 Q HN 0.433 nan 8.270 nan 0.000 0.429 280 M N -0.204 119.304 119.600 -0.154 0.000 2.175 280 M HA -0.111 4.372 4.480 0.005 0.000 0.264 280 M C 2.267 178.446 176.300 -0.202 0.000 1.063 280 M CA 1.034 56.187 55.300 -0.245 0.000 1.119 280 M CB -0.835 31.556 32.600 -0.348 0.000 1.377 280 M HN 0.073 nan 8.290 nan 0.000 0.415 281 V N 0.543 120.348 119.914 -0.181 0.000 2.295 281 V HA -0.293 3.830 4.120 0.005 0.000 0.246 281 V C 2.569 178.585 176.094 -0.129 0.000 1.049 281 V CA 2.106 64.312 62.300 -0.155 0.000 1.024 281 V CB -0.866 30.837 31.823 -0.198 0.000 0.648 281 V HN 0.555 nan 8.190 nan 0.000 0.447 282 Q N -0.018 119.707 119.800 -0.126 0.000 2.050 282 Q HA -0.220 4.123 4.340 0.005 0.000 0.202 282 Q C 2.238 178.166 176.000 -0.120 0.000 0.980 282 Q CA 2.098 57.841 55.803 -0.100 0.000 0.840 282 Q CB -0.306 28.386 28.738 -0.077 0.000 0.898 282 Q HN 0.611 nan 8.270 nan 0.000 0.424 283 A N 0.589 123.320 122.820 -0.148 0.000 1.972 283 A HA -0.164 4.160 4.320 0.005 0.000 0.219 283 A C 2.007 179.500 177.584 -0.152 0.000 1.169 283 A CA 1.418 53.358 52.037 -0.160 0.000 0.635 283 A CB -0.387 18.480 19.000 -0.223 0.000 0.810 283 A HN 0.426 nan 8.150 nan 0.000 0.446 284 M N -0.653 118.854 119.600 -0.155 0.000 2.349 284 M HA -0.042 4.441 4.480 0.005 0.000 0.266 284 M C 1.803 177.974 176.300 -0.215 0.000 1.076 284 M CA 1.080 56.287 55.300 -0.156 0.000 1.126 284 M CB -1.133 31.394 32.600 -0.121 0.000 1.392 284 M HN 0.535 nan 8.290 nan 0.000 0.440 285 E N 0.080 120.172 120.200 -0.180 0.000 2.106 285 E HA -0.158 4.195 4.350 0.005 0.000 0.192 285 E C 2.023 178.498 176.600 -0.208 0.000 0.984 285 E CA 0.899 57.181 56.400 -0.196 0.000 0.806 285 E CB 0.098 29.723 29.700 -0.125 0.000 0.750 285 E HN 0.473 nan 8.360 nan 0.000 0.458 286 K N 0.451 120.753 120.400 -0.162 0.000 2.026 286 K HA -0.105 4.219 4.320 0.005 0.000 0.208 286 K C 2.220 178.719 176.600 -0.168 0.000 1.048 286 K CA 1.078 57.281 56.287 -0.140 0.000 0.929 286 K CB -0.129 32.308 32.500 -0.104 0.000 0.713 286 K HN 0.027 nan 8.250 nan 0.000 0.439 287 A N 1.510 124.221 122.820 -0.182 0.000 1.898 287 A HA -0.158 4.165 4.320 0.005 0.000 0.216 287 A C 2.192 179.541 177.584 -0.391 0.000 1.181 287 A CA 2.197 54.132 52.037 -0.171 0.000 0.620 287 A CB -0.490 18.467 19.000 -0.071 0.000 0.819 287 A HN 0.407 nan 8.150 nan 0.000 0.442 288 S N -2.215 113.047 115.700 -0.731 0.000 2.501 288 S HA 0.357 4.830 4.470 0.005 0.000 0.220 288 S C 1.529 175.634 174.600 -0.824 0.000 0.997 288 S CA 1.162 58.445 58.200 -1.529 0.000 0.919 288 S CB -0.275 61.713 63.200 -2.021 0.000 0.778 288 S HN 1.946 nan 8.310 nan 0.000 0.523 289 G N 1.239 109.764 108.800 -0.458 0.000 2.155 289 G HA2 -0.218 3.745 3.960 0.005 0.000 0.257 289 G HA3 -0.218 3.745 3.960 0.005 0.000 0.257 289 G C -0.046 174.703 174.900 -0.252 0.000 0.983 289 G CA 0.527 45.465 45.100 -0.269 0.000 0.676 289 G HN 0.532 nan 8.290 nan 0.000 0.528 290 K N 0.027 120.222 120.400 -0.341 0.000 2.238 290 K HA 0.550 4.873 4.320 0.005 0.000 0.239 290 K C 0.331 176.824 176.600 -0.178 0.000 0.987 290 K CA -0.726 55.414 56.287 -0.244 0.000 0.857 290 K CB 1.361 33.684 32.500 -0.296 0.000 1.154 290 K HN 0.252 nan 8.250 nan 0.000 0.439 291 K N 1.465 121.798 120.400 -0.111 0.000 2.143 291 K HA 0.467 4.790 4.320 0.005 0.000 0.272 291 K C -0.018 176.551 176.600 -0.051 0.000 1.001 291 K CA -0.454 55.790 56.287 -0.072 0.000 0.915 291 K CB 0.857 33.328 32.500 -0.049 0.000 1.047 291 K HN 0.437 nan 8.250 nan 0.000 0.458 292 I N 4.449 125.007 120.570 -0.019 0.000 2.555 292 I HA 0.181 4.354 4.170 0.005 0.000 0.275 292 I C -2.266 173.907 176.117 0.093 0.000 1.082 292 I CA -2.230 59.082 61.300 0.021 0.000 1.167 292 I CB 1.170 39.170 38.000 -0.000 0.000 1.312 292 I HN 0.256 nan 8.210 nan 0.000 0.493 293 P HA 0.126 nan 4.420 nan 0.000 0.269 293 P C -1.264 176.110 177.300 0.123 0.000 1.215 293 P CA 0.302 63.423 63.100 0.035 0.000 0.780 293 P CB 0.315 32.008 31.700 -0.012 0.000 0.898 294 Y N -1.665 118.624 120.300 -0.019 0.000 2.597 294 Y HA 0.722 5.275 4.550 0.005 0.000 0.340 294 Y C -1.094 174.789 175.900 -0.027 0.000 1.097 294 Y CA -1.314 56.767 58.100 -0.031 0.000 1.037 294 Y CB 1.766 40.196 38.460 -0.049 0.000 1.305 294 Y HN 0.164 nan 8.280 nan 0.000 0.463 295 K N 2.187 122.663 120.400 0.126 0.000 2.427 295 K HA 0.620 4.943 4.320 0.005 0.000 0.252 295 K C -1.698 174.974 176.600 0.120 0.000 0.931 295 K CA -1.168 55.151 56.287 0.055 0.000 0.793 295 K CB 3.185 35.697 32.500 0.019 0.000 1.211 295 K HN 0.542 nan 8.250 nan 0.000 0.426 296 V N 3.569 123.553 119.914 0.118 0.000 2.432 296 V HA 0.205 4.328 4.120 0.005 0.000 0.271 296 V C 0.432 176.579 176.094 0.089 0.000 1.046 296 V CA -0.517 61.852 62.300 0.115 0.000 0.945 296 V CB 0.736 32.631 31.823 0.121 0.000 0.992 296 V HN 0.643 nan 8.190 nan 0.000 0.471 297 V N 2.616 122.598 119.914 0.113 0.000 3.240 297 V HA 1.002 5.126 4.120 0.005 0.000 0.306 297 V C 0.463 176.635 176.094 0.130 0.000 1.227 297 V CA -0.775 61.599 62.300 0.124 0.000 1.047 297 V CB 1.432 33.354 31.823 0.165 0.000 1.203 297 V HN 0.913 nan 8.190 nan 0.000 0.471 298 A N 0.242 123.125 122.820 0.105 0.000 2.406 298 A HA 0.480 4.803 4.320 0.005 0.000 0.243 298 A C 0.614 178.258 177.584 0.100 0.000 1.082 298 A CA -0.347 51.729 52.037 0.064 0.000 0.786 298 A CB -0.208 18.805 19.000 0.022 0.000 1.029 298 A HN 0.847 nan 8.150 nan 0.000 0.495 299 R N -0.068 120.464 120.500 0.054 0.000 2.679 299 R HA 0.156 4.499 4.340 0.005 0.000 0.268 299 R C 0.418 176.733 176.300 0.025 0.000 1.044 299 R CA -0.041 56.121 56.100 0.103 0.000 1.105 299 R CB 0.398 30.718 30.300 0.032 0.000 0.989 299 R HN 0.724 nan 8.270 nan 0.000 0.447 300 R N 2.076 122.579 120.500 0.004 0.000 2.265 300 R HA 0.004 4.347 4.340 0.005 0.000 0.314 300 R C -0.284 175.976 176.300 -0.065 0.000 1.053 300 R CA -0.264 55.712 56.100 -0.206 0.000 0.931 300 R CB 0.763 30.826 30.300 -0.396 0.000 1.024 300 R HN 0.592 nan 8.270 nan 0.000 0.457 301 E N 2.616 122.765 120.200 -0.084 0.000 2.502 301 E HA -0.069 4.284 4.350 0.005 0.000 0.261 301 E C 0.511 177.097 176.600 -0.024 0.000 0.974 301 E CA 1.409 57.786 56.400 -0.038 0.000 0.936 301 E CB 0.267 29.939 29.700 -0.047 0.000 0.926 301 E HN 0.908 nan 8.360 nan 0.000 0.459 302 G N 3.835 112.637 108.800 0.003 0.000 2.184 302 G HA2 -0.254 3.710 3.960 0.005 0.000 0.264 302 G HA3 -0.254 3.710 3.960 0.005 0.000 0.264 302 G C -0.056 174.852 174.900 0.015 0.000 0.975 302 G CA 0.309 45.411 45.100 0.003 0.000 0.642 302 G HN 0.653 nan 8.290 nan 0.000 0.536 303 D N -0.021 120.406 120.400 0.045 0.000 2.345 303 D HA 0.495 5.138 4.640 0.005 0.000 0.247 303 D C 0.524 176.830 176.300 0.009 0.000 1.108 303 D CA -0.075 53.947 54.000 0.037 0.000 0.894 303 D CB 1.695 42.552 40.800 0.095 0.000 1.203 303 D HN 0.075 nan 8.370 nan 0.000 0.430 304 V N 2.241 122.106 119.914 -0.082 0.000 2.617 304 V HA 0.357 4.480 4.120 0.005 0.000 0.298 304 V C 1.254 177.149 176.094 -0.333 0.000 1.048 304 V CA -0.161 62.067 62.300 -0.119 0.000 0.964 304 V CB 1.683 33.456 31.823 -0.084 0.000 1.004 304 V HN 0.753 nan 8.190 nan 0.000 0.466 305 A N 4.090 126.717 122.820 -0.321 0.000 1.877 305 A HA 0.418 4.741 4.320 0.005 0.000 0.216 305 A C 0.982 178.412 177.584 -0.256 0.000 1.186 305 A CA 1.544 53.288 52.037 -0.488 0.000 0.620 305 A CB -0.169 18.799 19.000 -0.053 0.000 0.822 305 A HN 1.343 nan 8.150 nan 0.000 0.443 306 A N -2.542 120.215 122.820 -0.105 0.000 2.520 306 A HA 0.546 4.869 4.320 0.005 0.000 0.298 306 A C -0.984 176.582 177.584 -0.030 0.000 1.051 306 A CA 0.140 52.173 52.037 -0.007 0.000 0.690 306 A CB 1.042 20.100 19.000 0.096 0.000 1.281 306 A HN 1.131 nan 8.150 nan 0.000 0.402 307 C N 2.765 122.091 119.300 0.044 0.000 2.607 307 C HA 0.885 5.348 4.460 0.005 0.000 0.350 307 C C -1.779 173.331 174.990 0.200 0.000 1.101 307 C CA -0.643 58.384 59.018 0.015 0.000 1.282 307 C CB -0.116 27.632 27.740 0.013 0.000 1.825 307 C HN 1.344 nan 8.230 nan 0.000 0.460 308 Y N 2.952 123.292 120.300 0.067 0.000 2.624 308 Y HA 0.823 5.376 4.550 0.005 0.000 0.334 308 Y C -0.357 175.379 175.900 -0.274 0.000 1.155 308 Y CA -0.604 57.453 58.100 -0.072 0.000 1.046 308 Y CB 0.622 39.002 38.460 -0.133 0.000 1.316 308 Y HN 0.872 nan 8.280 nan 0.000 0.457 309 A N 1.438 123.910 122.820 -0.579 0.000 2.279 309 A HA 0.481 4.804 4.320 0.005 0.000 0.303 309 A C -0.873 176.573 177.584 -0.229 0.000 1.108 309 A CA -0.817 50.783 52.037 -0.727 0.000 0.830 309 A CB 0.546 18.745 19.000 -1.334 0.000 1.106 309 A HN 0.886 nan 8.150 nan 0.000 0.493 310 N N 1.566 120.187 118.700 -0.132 0.000 2.485 310 N HA 0.383 5.126 4.740 0.005 0.000 0.243 310 N C -2.061 173.459 175.510 0.017 0.000 0.987 310 N CA -1.824 51.217 53.050 -0.015 0.000 0.940 310 N CB 1.232 39.739 38.487 0.033 0.000 1.122 310 N HN 0.322 nan 8.380 nan 0.000 0.509 311 P HA 0.113 nan 4.420 nan 0.000 0.257 311 P C 0.317 177.683 177.300 0.109 0.000 1.325 311 P CA 0.078 63.229 63.100 0.086 0.000 0.850 311 P CB 0.461 32.187 31.700 0.044 0.000 1.324 312 S N 0.755 116.509 115.700 0.090 0.000 2.356 312 S HA -0.146 4.327 4.470 0.005 0.000 0.223 312 S C 1.774 176.449 174.600 0.124 0.000 1.032 312 S CA 0.995 59.248 58.200 0.088 0.000 1.005 312 S CB -1.106 62.137 63.200 0.072 0.000 0.867 312 S HN 0.142 nan 8.310 nan 0.000 0.449 313 L N 2.060 123.385 121.223 0.170 0.000 2.012 313 L HA -0.072 4.271 4.340 0.005 0.000 0.210 313 L C 2.435 179.451 176.870 0.242 0.000 1.073 313 L CA 1.933 56.912 54.840 0.231 0.000 0.748 313 L CB -1.079 41.151 42.059 0.286 0.000 0.891 313 L HN 0.267 nan 8.230 nan 0.000 0.431 314 A N -1.136 121.836 122.820 0.252 0.000 1.908 314 A HA -0.318 4.005 4.320 0.005 0.000 0.218 314 A C 2.323 179.976 177.584 0.114 0.000 1.181 314 A CA 1.988 54.099 52.037 0.123 0.000 0.627 314 A CB -0.769 18.416 19.000 0.307 0.000 0.818 314 A HN 0.681 nan 8.150 nan 0.000 0.445 315 Q N -0.741 119.143 119.800 0.140 0.000 2.050 315 Q HA -0.262 4.081 4.340 0.005 0.000 0.202 315 Q C 2.068 178.100 176.000 0.053 0.000 0.980 315 Q CA 2.056 57.905 55.803 0.077 0.000 0.840 315 Q CB -0.170 28.587 28.738 0.032 0.000 0.898 315 Q HN 0.684 nan 8.270 nan 0.000 0.424 316 E N 0.342 120.581 120.200 0.064 0.000 2.031 316 E HA -0.191 4.162 4.350 0.005 0.000 0.193 316 E C 1.662 178.296 176.600 0.055 0.000 0.994 316 E CA 1.883 58.319 56.400 0.061 0.000 0.800 316 E CB 0.067 29.814 29.700 0.079 0.000 0.752 316 E HN 0.438 nan 8.360 nan 0.000 0.447 317 E N -0.471 119.764 120.200 0.059 0.000 2.075 317 E HA 0.023 4.376 4.350 0.005 0.000 0.190 317 E C 2.123 178.670 176.600 -0.087 0.000 0.969 317 E CA 0.532 56.958 56.400 0.044 0.000 0.815 317 E CB 0.005 29.839 29.700 0.223 0.000 0.776 317 E HN 0.261 nan 8.360 nan 0.000 0.457 318 L N -0.180 120.875 121.223 -0.279 0.000 2.418 318 L HA 0.073 4.416 4.340 0.005 0.000 0.218 318 L C 1.122 177.971 176.870 -0.034 0.000 1.125 318 L CA 0.541 55.223 54.840 -0.263 0.000 0.835 318 L CB 0.021 41.858 42.059 -0.371 0.000 0.953 318 L HN 0.365 nan 8.230 nan 0.000 0.454 319 G N -0.207 108.603 108.800 0.016 0.000 2.176 319 G HA2 -0.312 3.651 3.960 0.005 0.000 0.252 319 G HA3 -0.312 3.651 3.960 0.005 0.000 0.252 319 G C -0.419 174.558 174.900 0.129 0.000 1.024 319 G CA 0.379 45.515 45.100 0.059 0.000 0.755 319 G HN 0.460 nan 8.290 nan 0.000 0.507 320 W N 0.767 122.026 121.300 -0.068 0.000 2.844 320 W HA 0.701 5.365 4.660 0.006 0.000 0.340 320 W C 0.135 176.638 176.519 -0.027 0.000 1.093 320 W CA -0.124 57.196 57.345 -0.042 0.000 1.212 320 W CB 1.856 31.284 29.460 -0.054 0.000 1.422 320 W HN 0.691 nan 8.180 nan 0.000 0.515 321 T N 2.051 116.001 114.554 -1.008 0.000 2.900 321 T HA 0.731 5.084 4.350 0.005 0.000 0.303 321 T C -0.693 173.117 174.700 -1.483 0.000 1.142 321 T CA -0.871 60.554 62.100 -1.126 0.000 1.007 321 T CB 1.237 69.827 68.868 -0.463 0.000 1.156 321 T HN 0.973 nan 8.240 nan 0.000 0.490 322 A N 1.049 123.164 122.820 -1.175 0.000 2.409 322 A HA 0.702 5.026 4.320 0.005 0.000 0.267 322 A C 1.341 178.731 177.584 -0.324 0.000 1.127 322 A CA -0.158 51.525 52.037 -0.590 0.000 0.795 322 A CB -0.142 18.726 19.000 -0.221 0.000 1.061 322 A HN 1.489 nan 8.150 nan 0.000 0.502 323 A N 2.981 125.666 122.820 -0.225 0.000 2.115 323 A HA 0.399 4.722 4.320 0.005 0.000 0.211 323 A C 0.586 178.112 177.584 -0.096 0.000 1.169 323 A CA 0.235 52.179 52.037 -0.154 0.000 0.787 323 A CB -0.100 18.816 19.000 -0.140 0.000 0.858 323 A HN 0.706 nan 8.150 nan 0.000 0.474 324 L N 0.489 121.665 121.223 -0.079 0.000 2.275 324 L HA 0.580 4.923 4.340 0.005 0.000 0.288 324 L C 0.859 177.755 176.870 0.044 0.000 1.046 324 L CA -0.675 54.136 54.840 -0.047 0.000 0.805 324 L CB 1.299 43.258 42.059 -0.165 0.000 1.193 324 L HN 0.235 nan 8.230 nan 0.000 0.426 325 G N 1.227 110.054 108.800 0.044 0.000 2.532 325 G HA2 0.315 4.278 3.960 0.005 0.000 0.291 325 G HA3 0.315 4.278 3.960 0.005 0.000 0.291 325 G C 0.612 175.555 174.900 0.071 0.000 1.349 325 G CA -0.671 44.475 45.100 0.076 0.000 1.038 325 G HN 0.560 nan 8.290 nan 0.000 0.518 326 L N -0.314 120.924 121.223 0.025 0.000 1.997 326 L HA -0.147 4.196 4.340 0.005 0.000 0.216 326 L C 2.252 179.068 176.870 -0.090 0.000 1.074 326 L CA 2.640 57.407 54.840 -0.122 0.000 0.763 326 L CB -0.552 41.239 42.059 -0.446 0.000 0.890 326 L HN 0.500 nan 8.230 nan 0.000 0.434 327 D N -0.875 119.488 120.400 -0.062 0.000 2.123 327 D HA -0.229 4.414 4.640 0.005 0.000 0.196 327 D C 2.297 178.603 176.300 0.010 0.000 0.992 327 D CA 1.424 55.401 54.000 -0.039 0.000 0.833 327 D CB -0.197 40.586 40.800 -0.028 0.000 0.954 327 D HN 0.246 nan 8.370 nan 0.000 0.455 328 R N 0.539 121.063 120.500 0.040 0.000 2.073 328 R HA -0.010 4.333 4.340 0.005 0.000 0.234 328 R C 2.299 178.702 176.300 0.172 0.000 1.134 328 R CA 1.143 57.296 56.100 0.088 0.000 0.952 328 R CB -0.553 29.783 30.300 0.059 0.000 0.850 328 R HN 0.150 nan 8.270 nan 0.000 0.433 329 M N -0.911 118.799 119.600 0.183 0.000 2.108 329 M HA -0.239 4.244 4.480 0.005 0.000 0.261 329 M C 2.386 178.704 176.300 0.030 0.000 1.066 329 M CA 1.848 57.214 55.300 0.110 0.000 1.107 329 M CB -0.294 32.336 32.600 0.050 0.000 1.356 329 M HN 0.266 nan 8.290 nan 0.000 0.406 330 C N -0.139 119.169 119.300 0.013 0.000 2.446 330 C HA -0.115 4.348 4.460 0.005 0.000 0.277 330 C C 2.619 177.667 174.990 0.096 0.000 1.275 330 C CA 0.937 59.963 59.018 0.013 0.000 1.727 330 C CB -1.005 26.703 27.740 -0.055 0.000 2.010 330 C HN 0.592 nan 8.230 nan 0.000 0.486 331 E N 1.130 121.388 120.200 0.095 0.000 2.051 331 E HA -0.239 4.114 4.350 0.005 0.000 0.192 331 E C 1.369 178.075 176.600 0.177 0.000 0.991 331 E CA 1.645 58.131 56.400 0.142 0.000 0.799 331 E CB -0.134 29.625 29.700 0.099 0.000 0.748 331 E HN 0.532 nan 8.360 nan 0.000 0.449 332 D N 0.546 121.041 120.400 0.158 0.000 2.144 332 D HA -0.148 4.495 4.640 0.005 0.000 0.200 332 D C 2.002 178.396 176.300 0.157 0.000 0.978 332 D CA 0.589 54.689 54.000 0.166 0.000 0.833 332 D CB -0.259 40.687 40.800 0.244 0.000 0.961 332 D HN 0.209 nan 8.370 nan 0.000 0.470 333 L N 0.247 121.549 121.223 0.131 0.000 2.027 333 L HA -0.065 4.278 4.340 0.005 0.000 0.206 333 L C 2.105 179.094 176.870 0.198 0.000 1.074 333 L CA 1.540 56.473 54.840 0.155 0.000 0.745 333 L CB -0.689 41.425 42.059 0.093 0.000 0.898 333 L HN 0.220 nan 8.230 nan 0.000 0.433 334 W N 0.971 122.287 121.300 0.027 0.000 2.335 334 W HA -0.282 4.381 4.660 0.005 0.000 0.311 334 W C 2.603 179.123 176.519 0.000 0.000 1.213 334 W CA 1.919 59.260 57.345 -0.007 0.000 1.274 334 W CB -0.183 29.263 29.460 -0.023 0.000 1.148 334 W HN 0.258 nan 8.180 nan 0.000 0.498 335 R N 0.505 120.939 120.500 -0.110 0.000 2.080 335 R HA -0.274 4.069 4.340 0.005 0.000 0.236 335 R C 2.451 178.634 176.300 -0.194 0.000 1.137 335 R CA 2.429 58.422 56.100 -0.179 0.000 0.943 335 R CB -1.587 28.727 30.300 0.024 0.000 0.846 335 R HN 0.452 nan 8.270 nan 0.000 0.431 336 W N 1.533 122.711 121.300 -0.203 0.000 2.333 336 W HA -0.304 4.359 4.660 0.005 0.000 0.316 336 W C 1.842 178.172 176.519 -0.317 0.000 1.215 336 W CA 1.819 59.042 57.345 -0.204 0.000 1.278 336 W CB -0.345 29.041 29.460 -0.124 0.000 1.154 336 W HN 0.261 nan 8.180 nan 0.000 0.486 337 Q N 1.346 120.750 119.800 -0.660 0.000 2.084 337 Q HA -0.256 4.087 4.340 0.005 0.000 0.202 337 Q C 2.418 177.899 176.000 -0.865 0.000 0.978 337 Q CA 2.810 58.118 55.803 -0.825 0.000 0.844 337 Q CB -0.675 27.772 28.738 -0.485 0.000 0.898 337 Q HN 0.372 nan 8.270 nan 0.000 0.426 338 K N -0.460 119.294 120.400 -1.076 0.000 2.057 338 K HA -0.168 4.155 4.320 0.005 0.000 0.206 338 K C 1.950 178.208 176.600 -0.570 0.000 1.050 338 K CA 1.560 57.264 56.287 -0.971 0.000 0.935 338 K CB -0.054 31.719 32.500 -1.212 0.000 0.715 338 K HN 0.335 nan 8.250 nan 0.000 0.439 339 Q N -0.088 119.411 119.800 -0.502 0.000 2.378 339 Q HA 0.019 4.362 4.340 0.005 0.000 0.205 339 Q C -0.141 175.631 176.000 -0.381 0.000 0.954 339 Q CA 0.573 56.176 55.803 -0.335 0.000 0.901 339 Q CB 0.268 28.887 28.738 -0.198 0.000 0.981 339 Q HN 0.327 nan 8.270 nan 0.000 0.483 340 N N 0.502 118.840 118.700 -0.604 0.000 2.750 340 N HA 0.143 4.887 4.740 0.005 0.000 0.253 340 N C -2.436 172.643 175.510 -0.719 0.000 1.408 340 N CA -0.948 51.681 53.050 -0.701 0.000 0.780 340 N CB 1.456 39.270 38.487 -1.122 0.000 1.191 340 N HN -0.021 nan 8.380 nan 0.000 0.511 341 P HA -0.057 nan 4.420 nan 0.000 0.221 341 P C 0.564 177.644 177.300 -0.365 0.000 1.145 341 P CA 1.264 64.123 63.100 -0.402 0.000 0.795 341 P CB 0.271 31.805 31.700 -0.276 0.000 0.775 342 S N -1.769 113.712 115.700 -0.365 0.000 2.651 342 S HA 0.531 5.004 4.470 0.005 0.000 0.246 342 S C 1.023 175.402 174.600 -0.368 0.000 1.039 342 S CA -0.104 57.913 58.200 -0.306 0.000 1.013 342 S CB -0.042 63.026 63.200 -0.221 0.000 0.861 342 S HN 0.409 nan 8.310 nan 0.000 0.485 343 G N 2.207 110.686 108.800 -0.536 0.000 2.552 343 G HA2 -0.318 3.645 3.960 0.005 0.000 0.265 343 G HA3 -0.318 3.645 3.960 0.005 0.000 0.265 343 G C 0.230 174.848 174.900 -0.470 0.000 1.234 343 G CA 0.260 45.029 45.100 -0.551 0.000 0.944 343 G HN 0.294 nan 8.290 nan 0.000 0.568 344 F N 2.120 121.974 119.950 -0.160 0.000 2.325 344 F HA 0.388 4.918 4.527 0.005 0.000 0.299 344 F C 2.017 177.470 175.800 -0.579 0.000 1.090 344 F CA 2.040 59.902 58.000 -0.231 0.000 1.392 344 F CB -0.217 38.719 39.000 -0.107 0.000 1.053 344 F HN 1.044 nan 8.300 nan 0.000 0.521 345 G N -2.095 106.216 108.800 -0.815 0.000 2.430 345 G HA2 0.529 4.492 3.960 0.005 0.000 0.300 345 G HA3 0.529 4.492 3.960 0.005 0.000 0.300 345 G C -1.151 173.484 174.900 -0.441 0.000 1.330 345 G CA -0.110 44.592 45.100 -0.664 0.000 0.813 345 G HN 0.232 nan 8.290 nan 0.000 0.487 346 T N 0.000 114.516 114.554 -0.063 0.000 3.816 346 T HA 0.000 4.353 4.350 0.005 0.000 0.228 346 T CA 0.000 62.119 62.100 0.032 0.000 1.349 346 T CB 0.000 68.863 68.868 -0.008 0.000 0.612 346 T HN 0.000 nan 8.240 nan 0.000 0.658