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 1i3n_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 0.000 177.614 177.584 0.050 0.000 1.274 2 A CA 0.000 52.060 52.037 0.038 0.000 0.836 2 A CB 0.000 19.012 19.000 0.020 0.000 0.831 3 E N 0.272 120.506 120.200 0.056 0.000 2.940 3 E HA 0.189 4.542 4.350 0.005 0.000 0.203 3 E C -0.002 176.670 176.600 0.119 0.000 0.995 3 E CA 0.231 56.674 56.400 0.072 0.000 1.396 3 E CB -0.373 29.353 29.700 0.043 0.000 1.310 3 E HN 0.229 nan 8.360 nan 0.000 0.613 4 K N 1.484 121.958 120.400 0.123 0.000 2.276 4 K HA 0.391 4.714 4.320 0.005 0.000 0.259 4 K C -0.017 176.748 176.600 0.274 0.000 1.001 4 K CA -0.373 56.028 56.287 0.190 0.000 0.927 4 K CB 1.530 34.134 32.500 0.173 0.000 0.969 4 K HN -0.016 nan 8.250 nan 0.000 0.490 5 V N 2.866 122.895 119.914 0.191 0.000 2.409 5 V HA 0.152 4.275 4.120 0.005 0.000 0.291 5 V C -0.372 175.670 176.094 -0.088 0.000 1.020 5 V CA -1.039 61.300 62.300 0.065 0.000 0.848 5 V CB 1.403 33.239 31.823 0.022 0.000 0.990 5 V HN 0.539 nan 8.190 nan 0.000 0.430 6 L N 7.047 128.025 121.223 -0.409 0.000 2.331 6 L HA 0.567 4.910 4.340 0.005 0.000 0.278 6 L C -0.316 176.386 176.870 -0.280 0.000 1.106 6 L CA 0.490 54.939 54.840 -0.652 0.000 0.824 6 L CB 1.376 42.608 42.059 -1.379 0.000 1.142 6 L HN 0.443 nan 8.230 nan 0.000 0.443 7 V N 4.414 124.235 119.914 -0.156 0.000 2.325 7 V HA 0.341 4.464 4.120 0.005 0.000 0.280 7 V C 0.274 176.405 176.094 0.062 0.000 1.016 7 V CA -0.339 61.969 62.300 0.014 0.000 0.818 7 V CB 1.087 32.963 31.823 0.089 0.000 1.019 7 V HN 0.922 nan 8.190 nan 0.000 0.434 8 T N 1.012 115.638 114.554 0.120 0.000 2.910 8 T HA 0.512 4.865 4.350 0.005 0.000 0.293 8 T C 1.202 176.047 174.700 0.242 0.000 1.015 8 T CA 0.517 62.718 62.100 0.168 0.000 1.094 8 T CB 1.362 70.398 68.868 0.279 0.000 0.968 8 T HN 1.841 nan 8.240 nan 0.000 0.521 9 G N 1.650 110.548 108.800 0.163 0.000 2.258 9 G HA2 -0.203 3.760 3.960 0.005 0.000 0.274 9 G HA3 -0.203 3.760 3.960 0.005 0.000 0.274 9 G C 1.002 175.948 174.900 0.078 0.000 1.021 9 G CA 0.298 45.479 45.100 0.135 0.000 0.798 9 G HN 1.494 nan 8.290 nan 0.000 0.507 10 G N -0.485 108.360 108.800 0.074 0.000 2.625 10 G HA2 0.274 4.238 3.960 0.005 0.000 0.214 10 G HA3 0.274 4.238 3.960 0.005 0.000 0.214 10 G C 1.581 176.423 174.900 -0.097 0.000 1.132 10 G CA 1.616 46.709 45.100 -0.012 0.000 0.782 10 G HN 1.504 nan 8.290 nan 0.000 0.538 11 A N 0.129 122.896 122.820 -0.088 0.000 2.178 11 A HA 0.532 4.855 4.320 0.005 0.000 0.211 11 A C 1.685 179.197 177.584 -0.120 0.000 1.157 11 A CA 0.791 52.728 52.037 -0.166 0.000 0.780 11 A CB -0.154 18.679 19.000 -0.278 0.000 0.828 11 A HN 0.473 nan 8.150 nan 0.000 0.476 12 G N -2.151 106.599 108.800 -0.083 0.000 2.570 12 G HA2 0.241 4.204 3.960 0.005 0.000 0.276 12 G HA3 0.241 4.204 3.960 0.005 0.000 0.276 12 G C 0.703 175.614 174.900 0.018 0.000 1.346 12 G CA 0.156 45.251 45.100 -0.008 0.000 1.034 12 G HN 0.212 nan 8.290 nan 0.000 0.512 13 Y N -0.060 120.202 120.300 -0.063 0.000 2.049 13 Y HA -0.156 4.397 4.550 0.005 0.000 0.277 13 Y C 2.637 178.484 175.900 -0.089 0.000 1.143 13 Y CA 1.905 59.977 58.100 -0.045 0.000 1.115 13 Y CB -0.499 37.931 38.460 -0.050 0.000 0.975 13 Y HN 0.281 nan 8.280 nan 0.000 0.487 14 I N -0.166 120.142 120.570 -0.437 0.000 2.353 14 I HA -0.160 4.013 4.170 0.005 0.000 0.248 14 I C 2.677 178.248 176.117 -0.910 0.000 1.119 14 I CA 1.198 62.058 61.300 -0.734 0.000 1.417 14 I CB -1.096 36.517 38.000 -0.645 0.000 1.078 14 I HN 0.343 nan 8.210 nan 0.000 0.421 15 G N 1.093 109.211 108.800 -1.136 0.000 2.421 15 G HA2 -0.292 3.671 3.960 0.005 0.000 0.216 15 G HA3 -0.292 3.671 3.960 0.005 0.000 0.216 15 G C 1.840 176.430 174.900 -0.518 0.000 1.171 15 G CA 1.192 45.556 45.100 -1.227 0.000 0.775 15 G HN 0.506 nan 8.290 nan 0.000 0.543 16 S N 0.390 115.894 115.700 -0.326 0.000 2.368 16 S HA -0.173 4.301 4.470 0.005 0.000 0.225 16 S C 2.050 176.480 174.600 -0.283 0.000 1.030 16 S CA 1.725 59.770 58.200 -0.258 0.000 0.999 16 S CB -0.697 62.363 63.200 -0.233 0.000 0.844 16 S HN 0.525 nan 8.310 nan 0.000 0.459 17 H N 1.434 120.340 119.070 -0.274 0.000 2.423 17 H HA 0.062 4.621 4.556 0.005 0.000 0.297 17 H C 2.389 177.609 175.328 -0.179 0.000 1.075 17 H CA 1.910 57.836 56.048 -0.204 0.000 1.342 17 H CB -0.629 28.996 29.762 -0.228 0.000 1.395 17 H HN 0.436 nan 8.280 nan 0.000 0.530 18 T N -0.342 114.115 114.554 -0.160 0.000 2.857 18 T HA -0.103 4.250 4.350 0.005 0.000 0.266 18 T C 2.291 176.954 174.700 -0.061 0.000 1.048 18 T CA 1.071 63.098 62.100 -0.121 0.000 1.139 18 T CB -0.352 68.403 68.868 -0.188 0.000 0.874 18 T HN 0.089 nan 8.240 nan 0.000 0.455 19 V N 1.779 121.636 119.914 -0.094 0.000 2.332 19 V HA -0.149 3.974 4.120 0.005 0.000 0.248 19 V C 2.373 178.440 176.094 -0.044 0.000 1.055 19 V CA 1.476 63.743 62.300 -0.055 0.000 1.038 19 V CB -0.684 31.093 31.823 -0.076 0.000 0.651 19 V HN 0.408 nan 8.190 nan 0.000 0.450 20 L N -0.219 120.954 121.223 -0.084 0.000 2.012 20 L HA -0.178 4.165 4.340 0.005 0.000 0.210 20 L C 2.754 179.626 176.870 0.004 0.000 1.073 20 L CA 1.805 56.600 54.840 -0.075 0.000 0.748 20 L CB -0.395 41.564 42.059 -0.166 0.000 0.891 20 L HN 0.292 nan 8.230 nan 0.000 0.431 21 E N 0.066 120.285 120.200 0.032 0.000 2.110 21 E HA -0.221 4.132 4.350 0.005 0.000 0.193 21 E C 2.304 178.966 176.600 0.103 0.000 0.988 21 E CA 1.355 57.803 56.400 0.081 0.000 0.804 21 E CB -0.394 29.363 29.700 0.094 0.000 0.745 21 E HN 0.557 nan 8.360 nan 0.000 0.458 22 L N 0.370 121.637 121.223 0.073 0.000 2.017 22 L HA -0.198 4.145 4.340 0.005 0.000 0.208 22 L C 2.631 179.625 176.870 0.206 0.000 1.073 22 L CA 0.978 55.892 54.840 0.124 0.000 0.745 22 L CB -0.496 41.586 42.059 0.039 0.000 0.894 22 L HN 0.101 nan 8.230 nan 0.000 0.432 23 L N -0.604 120.687 121.223 0.113 0.000 2.042 23 L HA -0.242 4.102 4.340 0.005 0.000 0.210 23 L C 2.463 179.387 176.870 0.091 0.000 1.076 23 L CA 1.355 56.250 54.840 0.091 0.000 0.749 23 L CB -0.432 41.651 42.059 0.040 0.000 0.893 23 L HN 0.260 nan 8.230 nan 0.000 0.432 24 E N -0.325 119.929 120.200 0.089 0.000 2.204 24 E HA -0.145 4.208 4.350 0.005 0.000 0.194 24 E C 1.954 178.612 176.600 0.097 0.000 0.989 24 E CA 0.912 57.361 56.400 0.083 0.000 0.824 24 E CB -0.015 29.734 29.700 0.080 0.000 0.756 24 E HN 0.470 nan 8.360 nan 0.000 0.477 25 A N -0.484 122.428 122.820 0.153 0.000 2.251 25 A HA 0.322 4.645 4.320 0.005 0.000 0.209 25 A C 1.546 179.162 177.584 0.053 0.000 1.187 25 A CA 0.696 52.831 52.037 0.164 0.000 0.823 25 A CB -0.081 19.119 19.000 0.332 0.000 0.846 25 A HN 0.298 nan 8.150 nan 0.000 0.486 26 G N -2.182 106.649 108.800 0.051 0.000 2.131 26 G HA2 -0.264 3.700 3.960 0.005 0.000 0.223 26 G HA3 -0.264 3.700 3.960 0.005 0.000 0.223 26 G C -0.075 174.762 174.900 -0.104 0.000 0.990 26 G CA 0.211 45.282 45.100 -0.049 0.000 0.671 26 G HN 0.425 nan 8.290 nan 0.000 0.521 27 Y N -0.774 119.547 120.300 0.035 0.000 2.374 27 Y HA 0.682 5.235 4.550 0.005 0.000 0.322 27 Y C 1.123 177.043 175.900 0.033 0.000 1.275 27 Y CA -0.781 57.341 58.100 0.038 0.000 1.307 27 Y CB 0.996 39.483 38.460 0.045 0.000 1.282 27 Y HN 0.053 nan 8.280 nan 0.000 0.509 28 L N 4.850 126.201 121.223 0.214 0.000 2.301 28 L HA 0.419 4.762 4.340 0.005 0.000 0.278 28 L C -2.611 174.330 176.870 0.118 0.000 1.022 28 L CA -1.968 52.949 54.840 0.129 0.000 0.854 28 L CB 0.890 43.006 42.059 0.095 0.000 1.226 28 L HN 0.298 nan 8.230 nan 0.000 0.429 29 P HA 0.354 nan 4.420 nan 0.000 0.287 29 P C -0.881 176.416 177.300 -0.005 0.000 1.270 29 P CA -0.549 62.575 63.100 0.041 0.000 0.844 29 P CB 2.388 34.106 31.700 0.030 0.000 1.068 30 V N 2.575 122.453 119.914 -0.060 0.000 2.443 30 V HA 0.283 4.406 4.120 0.005 0.000 0.293 30 V C 0.062 176.073 176.094 -0.138 0.000 1.021 30 V CA -0.669 61.531 62.300 -0.167 0.000 0.848 30 V CB 2.007 33.607 31.823 -0.371 0.000 0.998 30 V HN 0.239 nan 8.190 nan 0.000 0.424 31 V N 6.379 126.257 119.914 -0.061 0.000 2.547 31 V HA 0.625 4.748 4.120 0.005 0.000 0.299 31 V C -0.136 175.890 176.094 -0.114 0.000 1.040 31 V CA -0.573 61.726 62.300 -0.001 0.000 0.913 31 V CB 1.852 33.776 31.823 0.169 0.000 0.992 31 V HN 0.833 nan 8.190 nan 0.000 0.449 32 I N 0.265 120.768 120.570 -0.112 0.000 2.689 32 I HA 0.860 5.033 4.170 0.005 0.000 0.299 32 I C -1.178 174.899 176.117 -0.066 0.000 1.059 32 I CA -0.350 60.817 61.300 -0.222 0.000 1.055 32 I CB 2.478 40.382 38.000 -0.159 0.000 1.243 32 I HN 0.565 nan 8.210 nan 0.000 0.425 33 D N 3.289 123.628 120.400 -0.102 0.000 2.706 33 D HA 0.123 4.766 4.640 0.005 0.000 0.227 33 D C -0.877 175.398 176.300 -0.041 0.000 1.233 33 D CA -0.318 53.663 54.000 -0.032 0.000 0.768 33 D CB 2.009 42.782 40.800 -0.045 0.000 1.490 33 D HN 0.835 nan 8.370 nan 0.000 0.458 34 N N 1.909 120.623 118.700 0.024 0.000 2.203 34 N HA 0.056 4.799 4.740 0.005 0.000 0.207 34 N C 0.560 176.259 175.510 0.316 0.000 1.130 34 N CA -0.075 53.075 53.050 0.167 0.000 0.861 34 N CB -0.315 38.261 38.487 0.148 0.000 1.005 34 N HN 0.523 nan 8.380 nan 0.000 0.507 35 F N -1.037 119.009 119.950 0.160 0.000 2.914 35 F HA -0.289 4.241 4.527 0.005 0.000 0.304 35 F C 1.580 177.448 175.800 0.114 0.000 0.712 35 F CA 0.863 58.931 58.000 0.113 0.000 1.211 35 F CB -2.291 36.747 39.000 0.064 0.000 1.515 35 F HN 0.368 nan 8.300 nan 0.000 0.350 36 H N 0.495 119.662 119.070 0.162 0.000 2.387 36 H HA -0.087 4.471 4.556 0.005 0.000 0.299 36 H C 1.557 176.957 175.328 0.120 0.000 1.099 36 H CA 2.470 58.592 56.048 0.124 0.000 1.315 36 H CB 0.077 29.884 29.762 0.075 0.000 1.380 36 H HN 0.281 nan 8.280 nan 0.000 0.513 37 N N -0.096 118.624 118.700 0.033 0.000 2.588 37 N HA 0.350 5.093 4.740 0.005 0.000 0.298 37 N C -1.804 173.764 175.510 0.098 0.000 1.718 37 N CA 0.421 53.467 53.050 -0.006 0.000 0.888 37 N CB 0.804 39.316 38.487 0.041 0.000 1.389 37 N HN 0.467 nan 8.380 nan 0.000 0.491 38 A N 0.089 122.996 122.820 0.145 0.000 2.515 38 A HA 0.573 4.897 4.320 0.005 0.000 0.298 38 A C -1.618 176.174 177.584 0.347 0.000 1.059 38 A CA -0.647 51.491 52.037 0.169 0.000 0.698 38 A CB 0.759 19.734 19.000 -0.041 0.000 1.289 38 A HN 0.235 nan 8.150 nan 0.000 0.404 39 F N 2.119 122.168 119.950 0.164 0.000 2.420 39 F HA 0.512 5.042 4.527 0.005 0.000 0.352 39 F C 0.821 176.721 175.800 0.165 0.000 1.108 39 F CA -0.264 57.835 58.000 0.164 0.000 1.162 39 F CB 0.756 39.857 39.000 0.169 0.000 1.118 39 F HN 0.661 nan 8.300 nan 0.000 0.510 40 R N 4.120 124.255 120.500 -0.608 0.000 2.389 40 R HA 0.393 4.736 4.340 0.005 0.000 0.295 40 R C 0.518 176.399 176.300 -0.699 0.000 1.075 40 R CA 0.057 55.814 56.100 -0.571 0.000 1.005 40 R CB 0.453 30.286 30.300 -0.777 0.000 0.987 40 R HN 0.954 nan 8.270 nan 0.000 0.452 41 G N 1.287 109.898 108.800 -0.315 0.000 2.509 41 G HA2 0.175 4.139 3.960 0.005 0.000 0.269 41 G HA3 0.175 4.139 3.960 0.005 0.000 0.269 41 G C 0.715 175.516 174.900 -0.165 0.000 1.416 41 G CA -0.126 44.870 45.100 -0.174 0.000 1.052 41 G HN 0.709 nan 8.290 nan 0.000 0.542 42 G N -1.336 107.418 108.800 -0.077 0.000 2.712 42 G HA2 0.401 4.364 3.960 0.005 0.000 0.212 42 G HA3 0.401 4.364 3.960 0.005 0.000 0.212 42 G C 0.750 175.610 174.900 -0.066 0.000 1.142 42 G CA 1.111 46.172 45.100 -0.065 0.000 0.789 42 G HN 0.890 nan 8.290 nan 0.000 0.535 43 G N 0.004 108.764 108.800 -0.067 0.000 3.135 43 G HA2 0.399 4.362 3.960 0.005 0.000 0.159 43 G HA3 0.399 4.362 3.960 0.005 0.000 0.159 43 G C 1.397 176.269 174.900 -0.046 0.000 1.244 43 G CA 0.811 45.883 45.100 -0.046 0.000 0.965 43 G HN 0.219 nan 8.290 nan 0.000 0.599 44 S N -0.561 115.136 115.700 -0.005 0.000 2.338 44 S HA 0.066 4.539 4.470 0.005 0.000 0.218 44 S C 1.334 175.945 174.600 0.019 0.000 1.032 44 S CA 0.252 58.487 58.200 0.058 0.000 0.999 44 S CB -0.726 62.540 63.200 0.111 0.000 0.905 44 S HN 0.293 nan 8.310 nan 0.000 0.439 45 L N 3.042 124.204 121.223 -0.102 0.000 2.483 45 L HA 0.249 4.592 4.340 0.005 0.000 0.276 45 L C -2.406 174.297 176.870 -0.279 0.000 1.213 45 L CA -1.810 52.825 54.840 -0.342 0.000 0.843 45 L CB -0.271 41.636 42.059 -0.254 0.000 1.107 45 L HN 0.067 nan 8.230 nan 0.000 0.487 46 P HA 0.011 nan 4.420 nan 0.000 0.271 46 P C 0.269 177.417 177.300 -0.254 0.000 1.218 46 P CA -0.178 62.815 63.100 -0.178 0.000 0.780 46 P CB 0.746 32.213 31.700 -0.388 0.000 0.901 47 E N 2.380 122.457 120.200 -0.205 0.000 2.097 47 E HA -0.241 4.112 4.350 0.005 0.000 0.196 47 E C 1.755 178.057 176.600 -0.497 0.000 1.000 47 E CA 2.489 58.739 56.400 -0.251 0.000 0.804 47 E CB -0.780 28.911 29.700 -0.015 0.000 0.740 47 E HN 0.447 nan 8.360 nan 0.000 0.454 48 S N -0.019 115.183 115.700 -0.831 0.000 2.365 48 S HA -0.207 4.266 4.470 0.005 0.000 0.225 48 S C 2.118 176.501 174.600 -0.362 0.000 1.039 48 S CA 1.589 59.357 58.200 -0.720 0.000 1.033 48 S CB -0.750 62.111 63.200 -0.565 0.000 0.887 48 S HN 0.368 nan 8.310 nan 0.000 0.447 49 L N 0.473 121.496 121.223 -0.333 0.000 2.156 49 L HA 0.085 4.428 4.340 0.005 0.000 0.208 49 L C 3.220 179.974 176.870 -0.194 0.000 1.095 49 L CA 0.899 55.586 54.840 -0.255 0.000 0.770 49 L CB -0.517 41.367 42.059 -0.290 0.000 0.914 49 L HN 0.280 nan 8.230 nan 0.000 0.439 50 R N 0.612 120.995 120.500 -0.195 0.000 2.083 50 R HA -0.159 4.184 4.340 0.005 0.000 0.237 50 R C 2.467 178.713 176.300 -0.089 0.000 1.137 50 R CA 1.607 57.634 56.100 -0.122 0.000 0.951 50 R CB -0.128 30.109 30.300 -0.105 0.000 0.851 50 R HN 0.360 nan 8.270 nan 0.000 0.434 51 R N -0.392 120.050 120.500 -0.097 0.000 2.075 51 R HA -0.075 4.268 4.340 0.005 0.000 0.232 51 R C 2.317 178.561 176.300 -0.093 0.000 1.126 51 R CA 1.307 57.376 56.100 -0.053 0.000 0.963 51 R CB -0.354 29.955 30.300 0.015 0.000 0.858 51 R HN 0.070 nan 8.270 nan 0.000 0.435 52 V N 1.253 121.080 119.914 -0.144 0.000 2.392 52 V HA -0.300 3.823 4.120 0.005 0.000 0.249 52 V C 2.458 178.486 176.094 -0.111 0.000 1.059 52 V CA 1.858 64.058 62.300 -0.167 0.000 1.051 52 V CB -0.518 31.192 31.823 -0.188 0.000 0.658 52 V HN 0.393 nan 8.190 nan 0.000 0.455 53 Q N -0.477 119.271 119.800 -0.087 0.000 2.084 53 Q HA -0.249 4.094 4.340 0.005 0.000 0.202 53 Q C 2.464 178.442 176.000 -0.038 0.000 0.978 53 Q CA 1.841 57.612 55.803 -0.053 0.000 0.844 53 Q CB -0.171 28.539 28.738 -0.046 0.000 0.898 53 Q HN 0.626 nan 8.270 nan 0.000 0.426 54 E N 0.512 120.689 120.200 -0.037 0.000 2.051 54 E HA -0.188 4.165 4.350 0.005 0.000 0.192 54 E C 2.024 178.613 176.600 -0.019 0.000 0.991 54 E CA 1.133 57.521 56.400 -0.019 0.000 0.799 54 E CB -0.222 29.472 29.700 -0.009 0.000 0.748 54 E HN 0.444 nan 8.360 nan 0.000 0.449 55 L N 0.495 121.693 121.223 -0.042 0.000 2.083 55 L HA -0.158 4.185 4.340 0.005 0.000 0.209 55 L C 2.716 179.569 176.870 -0.029 0.000 1.083 55 L CA 1.882 56.696 54.840 -0.043 0.000 0.752 55 L CB -0.584 41.397 42.059 -0.129 0.000 0.899 55 L HN 0.236 nan 8.230 nan 0.000 0.433 56 T N -4.275 110.256 114.554 -0.040 0.000 3.057 56 T HA 0.188 4.541 4.350 0.005 0.000 0.254 56 T C 1.533 176.233 174.700 -0.000 0.000 1.094 56 T CA 0.464 62.555 62.100 -0.015 0.000 1.088 56 T CB 0.365 69.221 68.868 -0.020 0.000 0.934 56 T HN 0.438 nan 8.240 nan 0.000 0.497 57 G N 1.624 110.421 108.800 -0.005 0.000 2.153 57 G HA2 -0.261 3.702 3.960 0.005 0.000 0.252 57 G HA3 -0.261 3.702 3.960 0.005 0.000 0.252 57 G C 0.063 174.966 174.900 0.005 0.000 0.994 57 G CA 0.111 45.212 45.100 0.003 0.000 0.698 57 G HN 0.704 nan 8.290 nan 0.000 0.521 58 R N -0.239 120.262 120.500 0.002 0.000 2.778 58 R HA 0.656 4.999 4.340 0.005 0.000 0.277 58 R C 0.172 176.477 176.300 0.007 0.000 0.977 58 R CA -0.138 55.968 56.100 0.009 0.000 0.950 58 R CB 1.607 31.916 30.300 0.016 0.000 1.165 58 R HN 0.206 nan 8.270 nan 0.000 0.474 59 S N 0.798 116.508 115.700 0.017 0.000 2.565 59 S HA 0.261 4.734 4.470 0.005 0.000 0.274 59 S C -0.320 174.296 174.600 0.026 0.000 1.309 59 S CA -0.572 57.640 58.200 0.021 0.000 1.043 59 S CB 0.777 63.996 63.200 0.031 0.000 0.939 59 S HN 0.285 nan 8.310 nan 0.000 0.504 60 V N 5.668 125.597 119.914 0.024 0.000 2.328 60 V HA 0.366 4.489 4.120 0.005 0.000 0.278 60 V C 0.045 176.187 176.094 0.081 0.000 1.021 60 V CA -0.702 61.619 62.300 0.035 0.000 0.838 60 V CB 1.311 33.135 31.823 0.002 0.000 0.999 60 V HN 0.826 nan 8.190 nan 0.000 0.447 61 E N 4.241 124.492 120.200 0.084 0.000 2.223 61 E HA 0.373 4.726 4.350 0.005 0.000 0.282 61 E C -1.069 175.621 176.600 0.149 0.000 1.046 61 E CA 0.005 56.468 56.400 0.105 0.000 0.857 61 E CB 1.781 31.510 29.700 0.048 0.000 1.055 61 E HN 0.528 nan 8.360 nan 0.000 0.409 62 F N 2.217 122.172 119.950 0.009 0.000 2.601 62 F HA 0.303 4.833 4.527 0.005 0.000 0.309 62 F C -0.991 174.836 175.800 0.045 0.000 1.089 62 F CA -0.674 57.326 58.000 0.000 0.000 0.940 62 F CB 1.690 40.689 39.000 -0.002 0.000 1.273 62 F HN 0.131 nan 8.300 nan 0.000 0.450 63 E N 3.779 123.400 120.200 -0.965 0.000 2.260 63 E HA 0.115 4.468 4.350 0.005 0.000 0.266 63 E C -1.500 174.510 176.600 -0.984 0.000 0.887 63 E CA -0.692 55.308 56.400 -0.667 0.000 0.777 63 E CB 2.210 31.772 29.700 -0.231 0.000 1.205 63 E HN 0.749 nan 8.360 nan 0.000 0.414 64 E N 5.034 124.928 120.200 -0.509 0.000 2.217 64 E HA 0.339 4.693 4.350 0.005 0.000 0.279 64 E C -0.483 176.084 176.600 -0.054 0.000 1.068 64 E CA 0.054 56.369 56.400 -0.142 0.000 0.882 64 E CB 0.342 30.248 29.700 0.343 0.000 1.039 64 E HN 0.493 nan 8.360 nan 0.000 0.418 65 M N 2.312 121.886 119.600 -0.044 0.000 2.895 65 M HA 0.399 4.882 4.480 0.005 0.000 0.271 65 M C -1.839 174.479 176.300 0.029 0.000 1.174 65 M CA -1.139 54.165 55.300 0.007 0.000 0.816 65 M CB 1.761 34.354 32.600 -0.011 0.000 1.647 65 M HN 0.139 nan 8.290 nan 0.000 0.506 66 D N 1.620 122.048 120.400 0.046 0.000 2.217 66 D HA 0.448 5.092 4.640 0.005 0.000 0.243 66 D C 0.997 177.326 176.300 0.048 0.000 1.054 66 D CA -0.573 53.458 54.000 0.052 0.000 0.838 66 D CB 1.777 42.609 40.800 0.054 0.000 1.162 66 D HN 0.819 nan 8.370 nan 0.000 0.472 67 I N 1.017 121.620 120.570 0.056 0.000 2.700 67 I HA -0.154 4.019 4.170 0.005 0.000 0.261 67 I C 1.371 177.509 176.117 0.036 0.000 1.219 67 I CA 0.873 62.205 61.300 0.053 0.000 1.463 67 I CB -0.111 37.935 38.000 0.077 0.000 1.092 67 I HN 0.274 nan 8.210 nan 0.000 0.452 68 L N 0.761 122.005 121.223 0.035 0.000 2.554 68 L HA 0.089 4.433 4.340 0.005 0.000 0.226 68 L C 0.595 177.480 176.870 0.025 0.000 1.137 68 L CA 0.329 55.184 54.840 0.026 0.000 0.863 68 L CB -0.476 41.596 42.059 0.023 0.000 0.985 68 L HN 0.246 nan 8.230 nan 0.000 0.451 69 D N 0.360 120.778 120.400 0.031 0.000 2.441 69 D HA 0.057 4.700 4.640 0.005 0.000 0.221 69 D C 1.056 177.375 176.300 0.033 0.000 1.156 69 D CA -0.099 53.920 54.000 0.032 0.000 0.896 69 D CB 0.921 41.744 40.800 0.038 0.000 1.028 69 D HN 0.236 nan 8.370 nan 0.000 0.509 70 Q N 2.108 121.922 119.800 0.024 0.000 2.077 70 Q HA -0.158 4.185 4.340 0.005 0.000 0.206 70 Q C 1.955 177.976 176.000 0.036 0.000 0.989 70 Q CA 1.547 57.363 55.803 0.021 0.000 0.853 70 Q CB -0.180 28.565 28.738 0.012 0.000 0.907 70 Q HN 0.547 nan 8.270 nan 0.000 0.418 71 G N 1.185 110.007 108.800 0.037 0.000 2.446 71 G HA2 -0.252 3.711 3.960 0.005 0.000 0.217 71 G HA3 -0.252 3.711 3.960 0.005 0.000 0.217 71 G C 1.596 176.530 174.900 0.056 0.000 1.168 71 G CA 1.073 46.199 45.100 0.043 0.000 0.771 71 G HN 0.456 nan 8.290 nan 0.000 0.551 72 A N 0.342 123.195 122.820 0.056 0.000 1.933 72 A HA 0.127 4.450 4.320 0.005 0.000 0.218 72 A C 2.454 180.099 177.584 0.101 0.000 1.175 72 A CA 1.240 53.317 52.037 0.066 0.000 0.628 72 A CB -0.368 18.665 19.000 0.054 0.000 0.814 72 A HN 0.364 nan 8.150 nan 0.000 0.444 73 L N -0.966 120.320 121.223 0.104 0.000 2.046 73 L HA -0.267 4.077 4.340 0.005 0.000 0.208 73 L C 2.928 179.917 176.870 0.199 0.000 1.077 73 L CA 1.685 56.624 54.840 0.165 0.000 0.747 73 L CB -0.555 41.550 42.059 0.077 0.000 0.896 73 L HN 0.485 nan 8.230 nan 0.000 0.432 74 Q N -0.504 119.365 119.800 0.115 0.000 2.096 74 Q HA -0.211 4.132 4.340 0.005 0.000 0.204 74 Q C 2.375 178.454 176.000 0.133 0.000 0.982 74 Q CA 1.480 57.360 55.803 0.127 0.000 0.850 74 Q CB -0.090 28.715 28.738 0.111 0.000 0.901 74 Q HN 0.424 nan 8.270 nan 0.000 0.422 75 R N 0.119 120.685 120.500 0.109 0.000 2.081 75 R HA -0.138 4.205 4.340 0.005 0.000 0.235 75 R C 2.341 178.696 176.300 0.092 0.000 1.131 75 R CA 1.002 57.150 56.100 0.081 0.000 0.960 75 R CB -0.428 29.907 30.300 0.059 0.000 0.856 75 R HN 0.201 nan 8.270 nan 0.000 0.436 76 L N 0.062 121.382 121.223 0.163 0.000 2.046 76 L HA -0.114 4.229 4.340 0.005 0.000 0.208 76 L C 1.774 178.753 176.870 0.183 0.000 1.077 76 L CA 1.708 56.680 54.840 0.221 0.000 0.747 76 L CB -0.300 41.916 42.059 0.261 0.000 0.896 76 L HN -0.022 nan 8.230 nan 0.000 0.432 77 F N -0.238 119.711 119.950 -0.002 0.000 2.502 77 F HA -0.053 4.477 4.527 0.005 0.000 0.298 77 F C 2.235 177.872 175.800 -0.272 0.000 1.111 77 F CA 0.941 58.818 58.000 -0.205 0.000 1.445 77 F CB -0.295 38.305 39.000 -0.666 0.000 1.081 77 F HN 0.053 nan 8.300 nan 0.000 0.558 78 K N 0.002 120.408 120.400 0.010 0.000 2.098 78 K HA -0.112 4.212 4.320 0.005 0.000 0.203 78 K C 2.083 178.631 176.600 -0.088 0.000 1.051 78 K CA 0.780 57.094 56.287 0.045 0.000 0.957 78 K CB -0.079 32.469 32.500 0.081 0.000 0.738 78 K HN 0.111 nan 8.250 nan 0.000 0.447 79 K N 0.230 120.527 120.400 -0.171 0.000 2.057 79 K HA -0.081 4.242 4.320 0.005 0.000 0.206 79 K C -0.089 176.141 176.600 -0.616 0.000 1.050 79 K CA 1.172 57.219 56.287 -0.400 0.000 0.935 79 K CB 0.151 32.341 32.500 -0.516 0.000 0.715 79 K HN -0.035 nan 8.250 nan 0.000 0.439 80 Y N -0.375 119.681 120.300 -0.407 0.000 2.487 80 Y HA 0.296 4.849 4.550 0.005 0.000 0.337 80 Y C -0.247 175.162 175.900 -0.818 0.000 1.076 80 Y CA -1.042 56.654 58.100 -0.673 0.000 1.115 80 Y CB 2.191 39.975 38.460 -1.127 0.000 1.235 80 Y HN -0.248 nan 8.280 nan 0.000 0.468 81 S N 2.807 118.231 115.700 -0.459 0.000 2.434 81 S HA 0.461 4.935 4.470 0.005 0.000 0.318 81 S C -0.969 173.434 174.600 -0.328 0.000 1.062 81 S CA -0.627 57.388 58.200 -0.308 0.000 1.116 81 S CB -0.635 62.492 63.200 -0.123 0.000 0.977 81 S HN 0.417 nan 8.310 nan 0.000 0.480 82 F N 3.025 122.957 119.950 -0.031 0.000 2.377 82 F HA 0.334 4.864 4.527 0.005 0.000 0.328 82 F C 1.477 177.279 175.800 0.002 0.000 1.094 82 F CA -0.916 57.052 58.000 -0.054 0.000 1.093 82 F CB 1.211 40.117 39.000 -0.157 0.000 1.214 82 F HN 0.519 nan 8.300 nan 0.000 0.518 83 M N 0.956 120.695 119.600 0.231 0.000 2.421 83 M HA 0.646 5.129 4.480 0.005 0.000 0.258 83 M C -0.074 176.290 176.300 0.108 0.000 1.122 83 M CA 0.216 55.598 55.300 0.138 0.000 1.078 83 M CB 0.813 33.482 32.600 0.114 0.000 1.380 83 M HN 0.417 nan 8.290 nan 0.000 0.499 84 A N 0.259 123.145 122.820 0.110 0.000 2.601 84 A HA 0.743 5.066 4.320 0.005 0.000 0.291 84 A C -1.467 176.101 177.584 -0.027 0.000 1.075 84 A CA -0.706 51.359 52.037 0.046 0.000 0.671 84 A CB 1.539 20.564 19.000 0.042 0.000 1.277 84 A HN 0.052 nan 8.150 nan 0.000 0.417 85 V N 1.034 120.934 119.914 -0.024 0.000 2.638 85 V HA 0.508 4.632 4.120 0.005 0.000 0.306 85 V C -0.799 175.283 176.094 -0.021 0.000 1.052 85 V CA -0.192 62.063 62.300 -0.074 0.000 0.885 85 V CB 1.685 33.492 31.823 -0.027 0.000 0.999 85 V HN 0.687 nan 8.190 nan 0.000 0.424 86 I N 3.946 124.482 120.570 -0.056 0.000 2.355 86 I HA 0.360 4.534 4.170 0.005 0.000 0.288 86 I C -0.614 175.436 176.117 -0.111 0.000 0.999 86 I CA -0.552 60.683 61.300 -0.109 0.000 1.163 86 I CB 1.128 39.038 38.000 -0.149 0.000 1.316 86 I HN 0.661 nan 8.210 nan 0.000 0.454 87 H N 6.811 125.753 119.070 -0.213 0.000 2.746 87 H HA 0.340 4.899 4.556 0.005 0.000 0.269 87 H C -0.341 174.897 175.328 -0.149 0.000 1.248 87 H CA -0.689 55.310 56.048 -0.082 0.000 1.258 87 H CB 0.313 30.142 29.762 0.112 0.000 1.441 87 H HN 0.436 nan 8.280 nan 0.000 0.508 88 F N 2.224 122.157 119.950 -0.029 0.000 2.656 88 F HA 0.328 4.858 4.527 0.005 0.000 0.291 88 F C 1.709 177.425 175.800 -0.141 0.000 1.122 88 F CA 0.418 58.357 58.000 -0.102 0.000 1.427 88 F CB -0.183 38.802 39.000 -0.025 0.000 1.125 88 F HN 0.543 nan 8.300 nan 0.000 0.583 89 A N 0.930 123.799 122.820 0.082 0.000 2.548 89 A HA 0.482 4.806 4.320 0.005 0.000 0.247 89 A C 0.705 178.312 177.584 0.038 0.000 1.067 89 A CA 1.031 53.133 52.037 0.109 0.000 0.757 89 A CB -0.841 18.285 19.000 0.209 0.000 0.996 89 A HN 0.514 nan 8.150 nan 0.000 0.504 90 G N 0.504 109.353 108.800 0.081 0.000 2.313 90 G HA2 0.440 4.403 3.960 0.005 0.000 0.296 90 G HA3 0.440 4.403 3.960 0.005 0.000 0.296 90 G C -1.340 173.610 174.900 0.084 0.000 1.356 90 G CA -1.026 44.121 45.100 0.078 0.000 0.833 90 G HN 0.763 nan 8.290 nan 0.000 0.552 91 L N 0.750 122.006 121.223 0.054 0.000 2.309 91 L HA 0.531 4.874 4.340 0.005 0.000 0.282 91 L C 0.468 177.508 176.870 0.283 0.000 1.036 91 L CA -0.864 53.978 54.840 0.004 0.000 0.806 91 L CB 1.718 43.491 42.059 -0.477 0.000 1.220 91 L HN 0.689 nan 8.230 nan 0.000 0.429 92 K N 1.934 122.456 120.400 0.203 0.000 2.238 92 K HA 0.807 5.130 4.320 0.005 0.000 0.239 92 K C -0.662 175.928 176.600 -0.017 0.000 0.987 92 K CA -0.907 55.376 56.287 -0.008 0.000 0.857 92 K CB 1.661 34.108 32.500 -0.088 0.000 1.154 92 K HN 0.496 nan 8.250 nan 0.000 0.439 93 A N 2.074 124.647 122.820 -0.411 0.000 2.354 93 A HA 0.248 4.571 4.320 0.005 0.000 0.281 93 A C 0.093 177.651 177.584 -0.044 0.000 1.174 93 A CA -0.590 51.361 52.037 -0.143 0.000 0.828 93 A CB -0.153 18.679 19.000 -0.281 0.000 1.099 93 A HN 0.649 nan 8.150 nan 0.000 0.516 94 M N 2.688 122.329 119.600 0.067 0.000 2.854 94 M HA 0.207 4.690 4.480 0.005 0.000 0.251 94 M C 1.417 177.742 176.300 0.041 0.000 1.301 94 M CA 0.205 55.539 55.300 0.057 0.000 1.059 94 M CB -1.006 31.642 32.600 0.081 0.000 1.419 94 M HN 1.401 nan 8.290 nan 0.000 0.467 95 G N 0.088 108.887 108.800 -0.002 0.000 2.184 95 G HA2 -0.296 3.668 3.960 0.005 0.000 0.264 95 G HA3 -0.296 3.668 3.960 0.005 0.000 0.264 95 G C 1.004 175.888 174.900 -0.027 0.000 0.975 95 G CA 0.677 45.761 45.100 -0.026 0.000 0.642 95 G HN 0.521 nan 8.290 nan 0.000 0.536 96 E N 0.921 121.131 120.200 0.018 0.000 2.072 96 E HA -0.111 4.242 4.350 0.005 0.000 0.191 96 E C 2.817 179.420 176.600 0.005 0.000 0.985 96 E CA 1.490 57.936 56.400 0.075 0.000 0.801 96 E CB -0.381 29.454 29.700 0.225 0.000 0.750 96 E HN 0.808 nan 8.360 nan 0.000 0.452 97 S N 1.628 117.156 115.700 -0.287 0.000 2.390 97 S HA -0.254 4.219 4.470 0.005 0.000 0.234 97 S C 2.283 176.682 174.600 -0.335 0.000 1.063 97 S CA 1.858 59.572 58.200 -0.809 0.000 1.108 97 S CB -1.134 61.389 63.200 -1.128 0.000 0.975 97 S HN 0.114 nan 8.310 nan 0.000 0.442 98 V N 2.281 122.076 119.914 -0.198 0.000 2.370 98 V HA -0.212 3.912 4.120 0.005 0.000 0.252 98 V C 2.952 179.023 176.094 -0.038 0.000 1.068 98 V CA 2.266 64.507 62.300 -0.099 0.000 1.061 98 V CB -0.817 30.964 31.823 -0.070 0.000 0.656 98 V HN 0.590 nan 8.190 nan 0.000 0.455 99 Q N 0.396 120.188 119.800 -0.014 0.000 2.302 99 Q HA -0.014 4.330 4.340 0.005 0.000 0.202 99 Q C 1.110 177.151 176.000 0.068 0.000 0.936 99 Q CA 0.777 56.598 55.803 0.030 0.000 0.886 99 Q CB -0.014 28.748 28.738 0.040 0.000 0.986 99 Q HN 0.800 nan 8.270 nan 0.000 0.487 100 K N -0.419 120.045 120.400 0.107 0.000 3.084 100 K HA 0.323 4.647 4.320 0.005 0.000 0.172 100 K C -2.465 174.270 176.600 0.224 0.000 1.078 100 K CA -1.426 54.959 56.287 0.163 0.000 0.875 100 K CB 1.275 33.887 32.500 0.187 0.000 1.064 100 K HN -0.246 nan 8.250 nan 0.000 0.597 101 P HA -0.233 nan 4.420 nan 0.000 0.216 101 P C 1.236 178.667 177.300 0.217 0.000 1.157 101 P CA 1.185 64.362 63.100 0.129 0.000 0.880 101 P CB 0.149 31.986 31.700 0.229 0.000 0.791 102 L N -0.701 120.661 121.223 0.231 0.000 2.079 102 L HA -0.181 4.162 4.340 0.005 0.000 0.210 102 L C 2.101 179.060 176.870 0.148 0.000 1.081 102 L CA 1.600 56.569 54.840 0.216 0.000 0.752 102 L CB -1.068 41.081 42.059 0.149 0.000 0.896 102 L HN -0.010 nan 8.230 nan 0.000 0.433 103 D N -0.682 119.774 120.400 0.093 0.000 2.117 103 D HA -0.186 4.457 4.640 0.005 0.000 0.198 103 D C 2.098 178.315 176.300 -0.137 0.000 0.982 103 D CA 1.426 55.403 54.000 -0.039 0.000 0.828 103 D CB -0.224 40.510 40.800 -0.108 0.000 0.967 103 D HN 0.309 nan 8.370 nan 0.000 0.464 104 Y N 0.118 120.377 120.300 -0.068 0.000 2.163 104 Y HA -0.190 4.364 4.550 0.005 0.000 0.288 104 Y C 2.441 178.287 175.900 -0.091 0.000 1.136 104 Y CA 1.164 59.184 58.100 -0.133 0.000 1.147 104 Y CB -0.791 37.487 38.460 -0.303 0.000 0.987 104 Y HN 0.087 nan 8.280 nan 0.000 0.509 105 Y N -0.579 119.850 120.300 0.215 0.000 2.181 105 Y HA -0.290 4.263 4.550 0.005 0.000 0.288 105 Y C 2.767 178.719 175.900 0.087 0.000 1.146 105 Y CA 1.373 59.560 58.100 0.145 0.000 1.164 105 Y CB -0.285 38.259 38.460 0.139 0.000 0.982 105 Y HN -0.018 nan 8.280 nan 0.000 0.515 106 R N 0.342 120.958 120.500 0.194 0.000 2.070 106 R HA -0.169 4.174 4.340 0.005 0.000 0.232 106 R C 2.043 178.383 176.300 0.067 0.000 1.138 106 R CA 2.169 58.331 56.100 0.104 0.000 0.936 106 R CB -0.675 29.660 30.300 0.058 0.000 0.839 106 R HN 0.174 nan 8.270 nan 0.000 0.429 107 V N 1.806 121.730 119.914 0.016 0.000 2.307 107 V HA -0.214 3.909 4.120 0.005 0.000 0.245 107 V C 1.875 178.010 176.094 0.068 0.000 1.045 107 V CA 1.990 64.291 62.300 0.001 0.000 1.024 107 V CB -0.644 31.119 31.823 -0.101 0.000 0.651 107 V HN 0.426 nan 8.190 nan 0.000 0.449 108 N N 0.105 118.861 118.700 0.093 0.000 2.173 108 N HA 0.039 4.782 4.740 0.005 0.000 0.184 108 N C 1.777 177.381 175.510 0.157 0.000 1.025 108 N CA 1.200 54.337 53.050 0.146 0.000 0.852 108 N CB -0.285 38.292 38.487 0.152 0.000 0.998 108 N HN 0.367 nan 8.380 nan 0.000 0.427 109 L N 0.159 121.489 121.223 0.179 0.000 2.062 109 L HA 0.016 4.360 4.340 0.005 0.000 0.202 109 L C 2.166 179.082 176.870 0.075 0.000 1.079 109 L CA 1.084 56.011 54.840 0.145 0.000 0.755 109 L CB -1.095 41.089 42.059 0.208 0.000 0.913 109 L HN 0.060 nan 8.230 nan 0.000 0.445 110 T N 0.221 114.823 114.554 0.080 0.000 2.720 110 T HA -0.136 4.217 4.350 0.005 0.000 0.268 110 T C 1.843 176.558 174.700 0.026 0.000 1.037 110 T CA 1.429 63.551 62.100 0.037 0.000 1.144 110 T CB -0.606 68.285 68.868 0.039 0.000 0.864 110 T HN 0.568 nan 8.240 nan 0.000 0.444 111 G N 1.068 109.899 108.800 0.051 0.000 2.421 111 G HA2 -0.222 3.741 3.960 0.005 0.000 0.216 111 G HA3 -0.222 3.741 3.960 0.005 0.000 0.216 111 G C 1.730 176.644 174.900 0.023 0.000 1.171 111 G CA 1.447 46.578 45.100 0.051 0.000 0.775 111 G HN 0.449 nan 8.290 nan 0.000 0.543 112 T N 1.277 115.866 114.554 0.058 0.000 2.777 112 T HA -0.030 4.323 4.350 0.005 0.000 0.266 112 T C 2.404 177.032 174.700 -0.119 0.000 1.040 112 T CA 0.944 63.024 62.100 -0.033 0.000 1.141 112 T CB -0.145 68.749 68.868 0.044 0.000 0.868 112 T HN 0.245 nan 8.240 nan 0.000 0.444 113 I N 1.119 121.639 120.570 -0.084 0.000 2.226 113 I HA -0.233 3.940 4.170 0.005 0.000 0.245 113 I C 2.822 178.884 176.117 -0.092 0.000 1.100 113 I CA 1.385 62.623 61.300 -0.103 0.000 1.374 113 I CB -0.426 37.525 38.000 -0.082 0.000 1.057 113 I HN 0.289 nan 8.210 nan 0.000 0.413 114 Q N 0.046 119.805 119.800 -0.068 0.000 2.135 114 Q HA -0.248 4.096 4.340 0.005 0.000 0.204 114 Q C 2.308 178.251 176.000 -0.095 0.000 0.981 114 Q CA 1.474 57.239 55.803 -0.064 0.000 0.856 114 Q CB -0.278 28.438 28.738 -0.036 0.000 0.902 114 Q HN 0.408 nan 8.270 nan 0.000 0.425 115 L N 0.582 121.732 121.223 -0.121 0.000 2.056 115 L HA -0.147 4.197 4.340 0.005 0.000 0.207 115 L C 1.959 178.751 176.870 -0.129 0.000 1.078 115 L CA 1.530 56.276 54.840 -0.156 0.000 0.749 115 L CB -0.354 41.546 42.059 -0.266 0.000 0.901 115 L HN 0.172 nan 8.230 nan 0.000 0.433 116 L N -0.764 120.391 121.223 -0.113 0.000 2.083 116 L HA -0.189 4.155 4.340 0.005 0.000 0.209 116 L C 2.523 179.404 176.870 0.017 0.000 1.083 116 L CA 1.286 56.105 54.840 -0.036 0.000 0.752 116 L CB -0.629 41.323 42.059 -0.178 0.000 0.899 116 L HN 0.371 nan 8.230 nan 0.000 0.433 117 E N 0.025 120.194 120.200 -0.052 0.000 2.077 117 E HA -0.251 4.102 4.350 0.005 0.000 0.193 117 E C 2.151 178.719 176.600 -0.053 0.000 0.989 117 E CA 1.195 57.574 56.400 -0.035 0.000 0.800 117 E CB -0.088 29.582 29.700 -0.050 0.000 0.746 117 E HN 0.345 nan 8.360 nan 0.000 0.452 118 I N 0.848 121.326 120.570 -0.154 0.000 2.315 118 I HA -0.229 3.944 4.170 0.005 0.000 0.248 118 I C 2.180 178.068 176.117 -0.381 0.000 1.117 118 I CA 1.168 62.289 61.300 -0.298 0.000 1.404 118 I CB 0.000 37.661 38.000 -0.565 0.000 1.071 118 I HN 0.081 nan 8.210 nan 0.000 0.419 119 M N -0.188 119.232 119.600 -0.300 0.000 2.080 119 M HA -0.272 4.212 4.480 0.005 0.000 0.260 119 M C 2.358 178.670 176.300 0.021 0.000 1.068 119 M CA 1.931 57.172 55.300 -0.099 0.000 1.109 119 M CB -0.539 32.148 32.600 0.147 0.000 1.342 119 M HN 0.125 nan 8.290 nan 0.000 0.405 120 K N 0.642 121.131 120.400 0.148 0.000 2.032 120 K HA -0.178 4.146 4.320 0.005 0.000 0.209 120 K C 1.969 178.598 176.600 0.048 0.000 1.048 120 K CA 1.667 58.057 56.287 0.172 0.000 0.927 120 K CB -0.186 32.468 32.500 0.256 0.000 0.712 120 K HN 0.286 nan 8.250 nan 0.000 0.441 121 A N 0.894 123.726 122.820 0.020 0.000 1.948 121 A HA -0.190 4.133 4.320 0.005 0.000 0.220 121 A C 1.605 179.109 177.584 -0.133 0.000 1.177 121 A CA 1.575 53.584 52.037 -0.047 0.000 0.636 121 A CB -0.714 18.262 19.000 -0.040 0.000 0.815 121 A HN 0.492 nan 8.150 nan 0.000 0.449 122 H N -1.613 117.440 119.070 -0.028 0.000 2.529 122 H HA 0.259 4.818 4.556 0.005 0.000 0.277 122 H C 1.479 176.835 175.328 0.047 0.000 1.004 122 H CA 0.391 56.470 56.048 0.053 0.000 1.167 122 H CB 0.091 29.974 29.762 0.201 0.000 1.445 122 H HN 0.655 nan 8.280 nan 0.000 0.554 123 G N 1.490 110.319 108.800 0.049 0.000 2.198 123 G HA2 -0.272 3.691 3.960 0.005 0.000 0.260 123 G HA3 -0.272 3.691 3.960 0.005 0.000 0.260 123 G C 0.230 175.098 174.900 -0.053 0.000 1.025 123 G CA 0.415 45.496 45.100 -0.033 0.000 0.769 123 G HN 0.242 nan 8.290 nan 0.000 0.507 124 V N 0.256 120.159 119.914 -0.018 0.000 2.184 124 V HA 0.302 4.425 4.120 0.005 0.000 0.262 124 V C 0.823 176.712 176.094 -0.342 0.000 1.209 124 V CA -0.092 62.201 62.300 -0.013 0.000 1.070 124 V CB 0.784 32.778 31.823 0.285 0.000 1.244 124 V HN 0.380 nan 8.190 nan 0.000 0.477 125 K N 2.876 122.902 120.400 -0.624 0.000 3.129 125 K HA 0.337 4.660 4.320 0.005 0.000 0.241 125 K C -0.184 175.992 176.600 -0.705 0.000 1.239 125 K CA -0.127 55.301 56.287 -1.433 0.000 1.239 125 K CB 0.039 31.554 32.500 -1.641 0.000 1.347 125 K HN 0.450 nan 8.250 nan 0.000 0.435 126 N N 1.724 120.250 118.700 -0.291 0.000 2.519 126 N HA 0.248 4.991 4.740 0.005 0.000 0.286 126 N C -1.733 173.834 175.510 0.095 0.000 1.079 126 N CA -0.559 52.482 53.050 -0.014 0.000 0.878 126 N CB 2.002 40.485 38.487 -0.008 0.000 1.375 126 N HN 0.074 nan 8.380 nan 0.000 0.514 127 L N 1.868 123.211 121.223 0.201 0.000 2.388 127 L HA 0.671 5.014 4.340 0.005 0.000 0.264 127 L C -1.386 175.569 176.870 0.141 0.000 0.998 127 L CA -0.721 54.234 54.840 0.192 0.000 0.817 127 L CB 2.177 44.415 42.059 0.298 0.000 1.338 127 L HN 0.164 nan 8.230 nan 0.000 0.414 128 V N 4.526 124.503 119.914 0.104 0.000 2.444 128 V HA 0.450 4.573 4.120 0.005 0.000 0.294 128 V C -0.785 175.368 176.094 0.098 0.000 1.022 128 V CA -0.420 61.920 62.300 0.067 0.000 0.850 128 V CB 1.297 33.126 31.823 0.010 0.000 0.992 128 V HN 0.656 nan 8.190 nan 0.000 0.426 129 F N 3.033 122.935 119.950 -0.079 0.000 2.495 129 F HA 0.528 5.058 4.527 0.005 0.000 0.327 129 F C 0.682 176.355 175.800 -0.212 0.000 1.103 129 F CA -0.306 57.626 58.000 -0.113 0.000 0.949 129 F CB 1.919 40.873 39.000 -0.076 0.000 1.142 129 F HN 0.414 nan 8.300 nan 0.000 0.457 130 S N 4.384 119.389 115.700 -1.159 0.000 2.498 130 S HA 0.153 4.626 4.470 0.005 0.000 0.314 130 S C 0.042 173.627 174.600 -1.692 0.000 1.141 130 S CA -0.286 57.205 58.200 -1.181 0.000 1.087 130 S CB 0.464 63.336 63.200 -0.547 0.000 1.178 130 S HN 0.661 nan 8.310 nan 0.000 0.533 131 S N 2.297 117.210 115.700 -1.311 0.000 2.677 131 S HA 0.794 5.267 4.470 0.005 0.000 0.290 131 S C -0.063 174.127 174.600 -0.683 0.000 1.124 131 S CA -0.537 57.175 58.200 -0.812 0.000 1.017 131 S CB 1.395 64.386 63.200 -0.348 0.000 1.215 131 S HN 0.587 nan 8.310 nan 0.000 0.524 132 S N -1.203 114.240 115.700 -0.428 0.000 2.550 132 S HA 0.601 5.074 4.470 0.005 0.000 0.270 132 S C 0.270 174.638 174.600 -0.387 0.000 1.145 132 S CA 0.026 58.026 58.200 -0.333 0.000 0.852 132 S CB 0.948 64.024 63.200 -0.206 0.000 1.119 132 S HN 1.042 nan 8.310 nan 0.000 0.465 133 A N 2.092 124.613 122.820 -0.500 0.000 2.178 133 A HA 0.067 4.391 4.320 0.005 0.000 0.218 133 A C 1.730 179.121 177.584 -0.322 0.000 1.157 133 A CA 2.046 53.724 52.037 -0.599 0.000 0.689 133 A CB -1.195 16.981 19.000 -1.372 0.000 0.787 133 A HN 0.879 nan 8.150 nan 0.000 0.465 134 T N 0.134 114.539 114.554 -0.250 0.000 2.929 134 T HA -0.121 4.232 4.350 0.005 0.000 0.271 134 T C 1.899 176.481 174.700 -0.195 0.000 1.085 134 T CA 1.517 63.523 62.100 -0.157 0.000 1.125 134 T CB -0.681 68.149 68.868 -0.064 0.000 0.874 134 T HN 0.704 nan 8.240 nan 0.000 0.494 135 V N -1.124 118.609 119.914 -0.302 0.000 2.720 135 V HA -0.152 3.971 4.120 0.005 0.000 0.256 135 V C 1.851 177.741 176.094 -0.339 0.000 1.082 135 V CA 1.206 63.317 62.300 -0.314 0.000 1.101 135 V CB -1.386 30.271 31.823 -0.277 0.000 0.693 135 V HN 0.527 nan 8.190 nan 0.000 0.479 136 Y N 2.231 122.426 120.300 -0.176 0.000 2.509 136 Y HA 0.404 4.957 4.550 0.006 0.000 0.293 136 Y C 2.020 177.839 175.900 -0.136 0.000 1.133 136 Y CA 0.655 58.653 58.100 -0.171 0.000 1.283 136 Y CB -0.480 37.751 38.460 -0.382 0.000 1.001 136 Y HN 0.606 nan 8.280 nan 0.000 0.555 137 G N 1.006 109.790 108.800 -0.027 0.000 2.598 137 G HA2 -0.367 3.596 3.960 0.005 0.000 0.244 137 G HA3 -0.367 3.596 3.960 0.005 0.000 0.244 137 G C -0.325 174.561 174.900 -0.022 0.000 1.302 137 G CA -0.140 44.937 45.100 -0.039 0.000 0.903 137 G HN 0.475 nan 8.290 nan 0.000 0.575 138 N N 1.815 120.509 118.700 -0.011 0.000 2.438 138 N HA 0.313 5.056 4.740 0.005 0.000 0.267 138 N C -2.176 173.333 175.510 -0.000 0.000 1.222 138 N CA -0.875 52.168 53.050 -0.013 0.000 0.930 138 N CB 0.381 38.868 38.487 0.001 0.000 1.083 138 N HN 0.261 nan 8.380 nan 0.000 0.476 139 P HA -0.046 nan 4.420 nan 0.000 0.262 139 P C -0.226 177.096 177.300 0.038 0.000 1.182 139 P CA 0.369 63.398 63.100 -0.119 0.000 0.761 139 P CB 0.600 32.147 31.700 -0.256 0.000 0.795 140 Q N 1.885 121.831 119.800 0.243 0.000 2.376 140 Q HA 0.047 4.390 4.340 0.005 0.000 0.206 140 Q C -0.067 176.027 176.000 0.158 0.000 0.921 140 Q CA 0.802 56.669 55.803 0.108 0.000 0.911 140 Q CB 0.038 28.754 28.738 -0.037 0.000 1.032 140 Q HN 0.658 nan 8.270 nan 0.000 0.510 141 Y N -2.976 117.391 120.300 0.112 0.000 2.624 141 Y HA 0.644 5.197 4.550 0.006 0.000 0.334 141 Y C -1.697 174.153 175.900 -0.083 0.000 1.155 141 Y CA -1.531 56.577 58.100 0.013 0.000 1.046 141 Y CB 1.023 39.491 38.460 0.012 0.000 1.316 141 Y HN -0.266 nan 8.280 nan 0.000 0.457 142 L N 3.177 124.436 121.223 0.060 0.000 2.422 142 L HA 0.667 5.011 4.340 0.005 0.000 0.264 142 L C -2.387 174.454 176.870 -0.048 0.000 0.984 142 L CA -1.938 52.761 54.840 -0.235 0.000 0.819 142 L CB 2.632 44.370 42.059 -0.534 0.000 1.330 142 L HN 0.595 nan 8.230 nan 0.000 0.410 143 P HA 0.252 nan 4.420 nan 0.000 0.274 143 P C -0.981 176.207 177.300 -0.188 0.000 1.246 143 P CA -0.451 62.485 63.100 -0.273 0.000 0.795 143 P CB 0.830 32.523 31.700 -0.011 0.000 1.006 144 L N 2.141 123.155 121.223 -0.347 0.000 2.315 144 L HA 0.194 4.537 4.340 0.005 0.000 0.283 144 L C 0.807 177.516 176.870 -0.268 0.000 1.089 144 L CA -0.405 54.135 54.840 -0.500 0.000 0.833 144 L CB 0.145 41.742 42.059 -0.770 0.000 1.170 144 L HN 0.474 nan 8.230 nan 0.000 0.442 145 D N 1.220 121.553 120.400 -0.112 0.000 2.385 145 D HA 0.152 4.796 4.640 0.005 0.000 0.254 145 D C 0.515 176.883 176.300 0.113 0.000 1.053 145 D CA -0.771 53.267 54.000 0.064 0.000 0.992 145 D CB 0.983 41.877 40.800 0.156 0.000 1.145 145 D HN 0.282 nan 8.370 nan 0.000 0.523 146 E N -0.039 120.293 120.200 0.221 0.000 2.204 146 E HA -0.050 4.303 4.350 0.005 0.000 0.195 146 E C 1.714 178.488 176.600 0.290 0.000 0.990 146 E CA 1.527 58.108 56.400 0.302 0.000 0.821 146 E CB -0.360 29.455 29.700 0.192 0.000 0.750 146 E HN 0.574 nan 8.360 nan 0.000 0.477 147 A N 0.626 123.584 122.820 0.230 0.000 2.206 147 A HA -0.096 4.227 4.320 0.005 0.000 0.211 147 A C 0.921 178.663 177.584 0.263 0.000 1.158 147 A CA 0.156 52.319 52.037 0.210 0.000 0.761 147 A CB -0.520 18.577 19.000 0.161 0.000 0.801 147 A HN 0.273 nan 8.150 nan 0.000 0.473 148 H N 1.107 120.278 119.070 0.169 0.000 2.871 148 H HA 0.174 4.733 4.556 0.005 0.000 0.355 148 H C -2.482 172.938 175.328 0.152 0.000 1.092 148 H CA -1.412 54.670 56.048 0.058 0.000 1.420 148 H CB 0.650 30.168 29.762 -0.406 0.000 1.400 148 H HN 0.051 nan 8.280 nan 0.000 0.604 149 P HA 0.020 nan 4.420 nan 0.000 0.267 149 P C -0.669 176.753 177.300 0.202 0.000 1.200 149 P CA 0.174 63.300 63.100 0.044 0.000 0.772 149 P CB 0.446 32.079 31.700 -0.111 0.000 0.855 150 T N -1.318 113.252 114.554 0.027 0.000 2.916 150 T HA 0.788 5.141 4.350 0.005 0.000 0.292 150 T C 0.024 174.340 174.700 -0.641 0.000 1.055 150 T CA -0.192 61.807 62.100 -0.168 0.000 1.009 150 T CB 1.742 70.569 68.868 -0.068 0.000 1.118 150 T HN 0.778 nan 8.240 nan 0.000 0.497 151 G N -0.383 107.778 108.800 -1.066 0.000 2.592 151 G HA2 0.394 4.357 3.960 0.005 0.000 0.684 151 G HA3 0.394 4.357 3.960 0.005 0.000 0.684 151 G C 0.496 175.056 174.900 -0.567 0.000 1.291 151 G CA 0.219 44.415 45.100 -1.507 0.000 0.891 151 G HN 2.473 nan 8.290 nan 0.000 0.544 152 G N -1.990 106.601 108.800 -0.348 0.000 2.246 152 G HA2 0.040 4.003 3.960 0.005 0.000 0.273 152 G HA3 0.040 4.003 3.960 0.005 0.000 0.273 152 G C 0.860 175.671 174.900 -0.149 0.000 1.055 152 G CA 0.974 45.976 45.100 -0.164 0.000 0.851 152 G HN 1.926 nan 8.290 nan 0.000 0.500 153 C N -0.292 118.901 119.300 -0.179 0.000 2.656 153 C HA 0.514 4.978 4.460 0.005 0.000 0.391 153 C C 2.374 177.308 174.990 -0.092 0.000 1.300 153 C CA 0.258 59.189 59.018 -0.146 0.000 2.302 153 C CB 0.574 28.211 27.740 -0.171 0.000 2.655 153 C HN 0.629 nan 8.230 nan 0.000 0.656 154 T N 1.968 116.477 114.554 -0.075 0.000 2.614 154 T HA -0.084 4.269 4.350 0.005 0.000 0.263 154 T C 0.747 175.414 174.700 -0.054 0.000 1.055 154 T CA 1.479 63.547 62.100 -0.052 0.000 1.162 154 T CB -0.194 68.649 68.868 -0.041 0.000 0.863 154 T HN 0.692 nan 8.240 nan 0.000 0.414 155 N N -0.010 118.649 118.700 -0.067 0.000 2.545 155 N HA 0.303 5.047 4.740 0.005 0.000 0.289 155 N C -2.271 173.160 175.510 -0.130 0.000 1.279 155 N CA -2.019 50.977 53.050 -0.089 0.000 0.824 155 N CB 0.944 39.367 38.487 -0.107 0.000 1.395 155 N HN -0.135 nan 8.380 nan 0.000 0.526 156 P HA -0.168 nan 4.420 nan 0.000 0.217 156 P C 1.207 178.270 177.300 -0.396 0.000 1.148 156 P CA 1.389 64.315 63.100 -0.289 0.000 0.834 156 P CB 0.077 31.530 31.700 -0.411 0.000 0.783 157 Y N 0.344 120.354 120.300 -0.483 0.000 2.153 157 Y HA -0.012 4.541 4.550 0.005 0.000 0.289 157 Y C 2.533 178.318 175.900 -0.191 0.000 1.127 157 Y CA 2.070 59.961 58.100 -0.348 0.000 1.131 157 Y CB -1.016 37.243 38.460 -0.334 0.000 0.995 157 Y HN -0.119 nan 8.280 nan 0.000 0.505 158 G N 0.121 108.810 108.800 -0.184 0.000 2.422 158 G HA2 -0.234 3.729 3.960 0.005 0.000 0.218 158 G HA3 -0.234 3.729 3.960 0.005 0.000 0.218 158 G C 1.619 176.349 174.900 -0.284 0.000 1.140 158 G CA 0.852 45.797 45.100 -0.259 0.000 0.775 158 G HN 0.355 nan 8.290 nan 0.000 0.545 159 K N 0.834 121.055 120.400 -0.298 0.000 2.026 159 K HA -0.097 4.227 4.320 0.005 0.000 0.208 159 K C 3.038 179.231 176.600 -0.678 0.000 1.048 159 K CA 1.463 57.451 56.287 -0.498 0.000 0.929 159 K CB -0.153 32.076 32.500 -0.452 0.000 0.713 159 K HN 0.427 nan 8.250 nan 0.000 0.439 160 S N 1.101 116.584 115.700 -0.361 0.000 2.374 160 S HA -0.190 4.284 4.470 0.005 0.000 0.227 160 S C 1.830 176.354 174.600 -0.127 0.000 1.037 160 S CA 1.102 59.220 58.200 -0.136 0.000 1.024 160 S CB -0.202 62.984 63.200 -0.024 0.000 0.861 160 S HN 0.105 nan 8.310 nan 0.000 0.456 161 K N 0.628 120.890 120.400 -0.231 0.000 2.057 161 K HA 0.026 4.349 4.320 0.005 0.000 0.207 161 K C 1.824 178.423 176.600 -0.000 0.000 1.049 161 K CA 1.267 57.492 56.287 -0.104 0.000 0.931 161 K CB -0.936 31.404 32.500 -0.267 0.000 0.714 161 K HN 0.573 nan 8.250 nan 0.000 0.440 162 F N 1.305 121.144 119.950 -0.185 0.000 2.146 162 F HA -0.173 4.357 4.527 0.005 0.000 0.298 162 F C 1.916 177.760 175.800 0.074 0.000 1.096 162 F CA 1.124 59.065 58.000 -0.098 0.000 1.275 162 F CB -0.296 38.626 39.000 -0.131 0.000 1.008 162 F HN -0.158 nan 8.300 nan 0.000 0.480 163 F N 0.890 120.700 119.950 -0.233 0.000 2.095 163 F HA -0.191 4.338 4.527 0.005 0.000 0.298 163 F C 2.428 178.027 175.800 -0.335 0.000 1.104 163 F CA 1.127 58.933 58.000 -0.323 0.000 1.232 163 F CB -1.584 37.348 39.000 -0.114 0.000 0.987 163 F HN 0.023 nan 8.300 nan 0.000 0.475 164 I N -0.084 120.448 120.570 -0.063 0.000 2.226 164 I HA -0.265 3.908 4.170 0.005 0.000 0.245 164 I C 2.309 178.197 176.117 -0.381 0.000 1.100 164 I CA 1.320 62.457 61.300 -0.272 0.000 1.374 164 I CB -0.522 37.237 38.000 -0.401 0.000 1.057 164 I HN 0.159 nan 8.210 nan 0.000 0.413 165 E N 0.537 120.570 120.200 -0.279 0.000 2.085 165 E HA -0.230 4.123 4.350 0.005 0.000 0.194 165 E C 2.117 178.543 176.600 -0.289 0.000 0.994 165 E CA 1.089 57.347 56.400 -0.237 0.000 0.801 165 E CB -0.087 29.540 29.700 -0.122 0.000 0.743 165 E HN 0.438 nan 8.360 nan 0.000 0.453 166 E N 0.455 120.421 120.200 -0.390 0.000 2.077 166 E HA -0.158 4.195 4.350 0.005 0.000 0.193 166 E C 2.085 178.506 176.600 -0.300 0.000 0.989 166 E CA 1.035 57.207 56.400 -0.380 0.000 0.800 166 E CB -0.230 29.145 29.700 -0.541 0.000 0.746 166 E HN 0.369 nan 8.360 nan 0.000 0.452 167 M N 0.023 119.441 119.600 -0.302 0.000 2.117 167 M HA -0.113 4.370 4.480 0.005 0.000 0.262 167 M C 2.400 178.509 176.300 -0.319 0.000 1.065 167 M CA 1.234 56.361 55.300 -0.288 0.000 1.114 167 M CB -0.368 32.069 32.600 -0.273 0.000 1.361 167 M HN 0.044 nan 8.290 nan 0.000 0.408 168 I N -0.364 119.999 120.570 -0.346 0.000 2.315 168 I HA -0.272 3.902 4.170 0.005 0.000 0.248 168 I C 2.556 178.496 176.117 -0.294 0.000 1.117 168 I CA 1.248 62.328 61.300 -0.367 0.000 1.404 168 I CB -0.454 37.336 38.000 -0.350 0.000 1.071 168 I HN 0.264 nan 8.210 nan 0.000 0.419 169 R N 0.716 121.076 120.500 -0.233 0.000 2.091 169 R HA -0.183 4.160 4.340 0.005 0.000 0.238 169 R C 1.916 178.112 176.300 -0.173 0.000 1.136 169 R CA 1.778 57.775 56.100 -0.172 0.000 0.959 169 R CB -0.393 29.821 30.300 -0.144 0.000 0.856 169 R HN 0.349 nan 8.270 nan 0.000 0.437 170 D N 0.675 120.956 120.400 -0.198 0.000 2.117 170 D HA -0.153 4.490 4.640 0.005 0.000 0.197 170 D C 1.803 177.980 176.300 -0.205 0.000 0.987 170 D CA 0.780 54.672 54.000 -0.180 0.000 0.829 170 D CB -0.241 40.448 40.800 -0.185 0.000 0.961 170 D HN 0.039 nan 8.370 nan 0.000 0.460 171 L N 0.587 121.632 121.223 -0.297 0.000 2.012 171 L HA -0.157 4.186 4.340 0.005 0.000 0.210 171 L C 2.115 178.785 176.870 -0.333 0.000 1.073 171 L CA 1.625 56.222 54.840 -0.406 0.000 0.748 171 L CB -0.661 40.986 42.059 -0.687 0.000 0.891 171 L HN 0.064 nan 8.230 nan 0.000 0.431 172 C N -0.714 118.431 119.300 -0.258 0.000 2.435 172 C HA -0.098 4.365 4.460 0.005 0.000 0.279 172 C C 2.733 177.702 174.990 -0.035 0.000 1.321 172 C CA 0.305 59.272 59.018 -0.086 0.000 1.752 172 C CB -0.869 26.847 27.740 -0.040 0.000 1.959 172 C HN 0.595 nan 8.230 nan 0.000 0.500 173 Q N 0.805 120.564 119.800 -0.069 0.000 2.079 173 Q HA -0.056 4.287 4.340 0.005 0.000 0.200 173 Q C 2.531 178.513 176.000 -0.030 0.000 0.974 173 Q CA 1.983 57.760 55.803 -0.043 0.000 0.840 173 Q CB -0.717 27.985 28.738 -0.059 0.000 0.898 173 Q HN 0.706 nan 8.270 nan 0.000 0.430 174 A N 0.492 123.281 122.820 -0.051 0.000 1.969 174 A HA -0.095 4.228 4.320 0.005 0.000 0.218 174 A C 0.600 178.192 177.584 0.013 0.000 1.169 174 A CA 1.200 53.218 52.037 -0.032 0.000 0.635 174 A CB 0.079 19.044 19.000 -0.059 0.000 0.810 174 A HN 0.213 nan 8.150 nan 0.000 0.445 175 D N -1.039 119.391 120.400 0.050 0.000 2.421 175 D HA 0.153 4.796 4.640 0.005 0.000 0.254 175 D C 0.932 177.335 176.300 0.171 0.000 1.238 175 D CA -0.490 53.593 54.000 0.139 0.000 0.919 175 D CB 0.892 41.851 40.800 0.265 0.000 1.152 175 D HN 0.112 nan 8.370 nan 0.000 0.552 176 K N 2.206 122.670 120.400 0.107 0.000 2.442 176 K HA -0.109 4.214 4.320 0.005 0.000 0.198 176 K C 0.909 177.573 176.600 0.106 0.000 1.044 176 K CA 1.362 57.705 56.287 0.093 0.000 0.948 176 K CB -0.712 31.821 32.500 0.056 0.000 0.762 176 K HN 0.396 nan 8.250 nan 0.000 0.472 177 T N -3.005 111.617 114.554 0.115 0.000 3.023 177 T HA -0.022 4.331 4.350 0.005 0.000 0.266 177 T C 0.628 175.356 174.700 0.048 0.000 1.093 177 T CA -0.307 61.824 62.100 0.053 0.000 1.129 177 T CB -0.368 68.496 68.868 -0.007 0.000 0.899 177 T HN 0.249 nan 8.240 nan 0.000 0.491 178 W N 2.699 124.000 121.300 0.003 0.000 2.170 178 W HA 0.459 5.122 4.660 0.005 0.000 0.336 178 W C 0.088 176.612 176.519 0.007 0.000 1.283 178 W CA -0.411 56.936 57.345 0.003 0.000 1.224 178 W CB 0.440 29.892 29.460 -0.014 0.000 1.132 178 W HN 0.074 nan 8.180 nan 0.000 0.571 179 N N 1.889 120.763 118.700 0.290 0.000 2.295 179 N HA 0.658 5.401 4.740 0.005 0.000 0.293 179 N C -1.204 174.456 175.510 0.251 0.000 1.040 179 N CA -0.505 52.666 53.050 0.200 0.000 0.840 179 N CB 1.590 40.145 38.487 0.114 0.000 1.468 179 N HN 0.350 nan 8.380 nan 0.000 0.478 180 V N 0.217 120.242 119.914 0.185 0.000 2.808 180 V HA 0.599 4.722 4.120 0.005 0.000 0.308 180 V C -0.688 175.467 176.094 0.102 0.000 1.099 180 V CA -0.749 61.645 62.300 0.157 0.000 0.920 180 V CB 2.300 34.191 31.823 0.114 0.000 1.014 180 V HN 0.275 nan 8.190 nan 0.000 0.425 181 V N 5.880 125.858 119.914 0.106 0.000 2.378 181 V HA 0.529 4.652 4.120 0.005 0.000 0.288 181 V C -0.120 176.021 176.094 0.078 0.000 1.016 181 V CA -0.580 61.781 62.300 0.101 0.000 0.840 181 V CB 1.189 33.095 31.823 0.138 0.000 0.994 181 V HN 0.715 nan 8.190 nan 0.000 0.431 182 L N 6.413 127.661 121.223 0.041 0.000 2.257 182 L HA 0.544 4.888 4.340 0.005 0.000 0.290 182 L C -0.542 176.312 176.870 -0.026 0.000 1.044 182 L CA -0.334 54.535 54.840 0.048 0.000 0.810 182 L CB 0.951 43.042 42.059 0.053 0.000 1.193 182 L HN 0.419 nan 8.230 nan 0.000 0.425 183 L N 4.758 125.908 121.223 -0.121 0.000 2.262 183 L HA 0.435 4.778 4.340 0.005 0.000 0.288 183 L C 0.251 176.951 176.870 -0.283 0.000 1.035 183 L CA -0.427 54.329 54.840 -0.140 0.000 0.820 183 L CB 1.008 42.974 42.059 -0.154 0.000 1.204 183 L HN 0.561 nan 8.230 nan 0.000 0.424 184 R N 3.303 123.746 120.500 -0.094 0.000 2.296 184 R HA 0.280 4.623 4.340 0.005 0.000 0.327 184 R C -1.008 175.323 176.300 0.052 0.000 1.137 184 R CA -0.594 55.418 56.100 -0.146 0.000 1.020 184 R CB 0.200 30.457 30.300 -0.072 0.000 1.110 184 R HN 0.317 nan 8.270 nan 0.000 0.499 185 Y N 2.157 122.435 120.300 -0.036 0.000 2.397 185 Y HA 0.054 4.607 4.550 0.005 0.000 0.335 185 Y C 1.042 176.939 175.900 -0.005 0.000 1.213 185 Y CA -0.659 57.483 58.100 0.069 0.000 1.391 185 Y CB 0.099 38.593 38.460 0.056 0.000 1.293 185 Y HN 0.371 nan 8.280 nan 0.000 0.557 186 F N 0.560 120.652 119.950 0.237 0.000 2.562 186 F HA 0.205 4.735 4.527 0.006 0.000 0.202 186 F C 0.382 176.247 175.800 0.108 0.000 1.177 186 F CA -0.223 57.861 58.000 0.140 0.000 0.937 186 F CB 0.039 39.107 39.000 0.113 0.000 1.520 186 F HN 0.277 nan 8.300 nan 0.000 0.667 187 N N 1.032 119.875 118.700 0.238 0.000 2.707 187 N HA 0.296 5.039 4.740 0.005 0.000 0.235 187 N C -2.830 172.808 175.510 0.213 0.000 1.028 187 N CA -1.522 51.603 53.050 0.125 0.000 0.906 187 N CB 0.762 39.163 38.487 -0.144 0.000 1.131 187 N HN -0.132 nan 8.380 nan 0.000 0.509 188 P HA 0.078 nan 4.420 nan 0.000 0.267 188 P C -0.073 177.370 177.300 0.238 0.000 1.205 188 P CA 0.219 63.409 63.100 0.150 0.000 0.765 188 P CB 1.051 32.776 31.700 0.042 0.000 0.828 189 T N 1.006 115.652 114.554 0.153 0.000 2.731 189 T HA 0.679 5.032 4.350 0.005 0.000 0.300 189 T C -0.387 174.256 174.700 -0.096 0.000 1.283 189 T CA 0.466 62.641 62.100 0.126 0.000 1.005 189 T CB 1.008 69.959 68.868 0.138 0.000 1.420 189 T HN 0.680 nan 8.240 nan 0.000 0.503 190 G N 0.491 109.211 108.800 -0.133 0.000 2.660 190 G HA2 0.462 4.425 3.960 0.005 0.000 0.215 190 G HA3 0.462 4.425 3.960 0.005 0.000 0.215 190 G C -0.341 174.420 174.900 -0.231 0.000 1.345 190 G CA -0.152 44.718 45.100 -0.384 0.000 0.877 190 G HN 1.882 nan 8.290 nan 0.000 0.549 191 A N -1.779 120.907 122.820 -0.223 0.000 2.586 191 A HA 0.695 5.019 4.320 0.005 0.000 0.291 191 A C -0.300 177.461 177.584 0.295 0.000 1.062 191 A CA 0.483 52.550 52.037 0.051 0.000 0.666 191 A CB 0.772 19.799 19.000 0.046 0.000 1.281 191 A HN 2.013 nan 8.150 nan 0.000 0.421 192 H N 0.998 120.315 119.070 0.410 0.000 3.038 192 H HA 0.198 4.757 4.556 0.005 0.000 0.338 192 H C 1.524 176.969 175.328 0.196 0.000 1.041 192 H CA 0.889 57.110 56.048 0.288 0.000 1.394 192 H CB 1.211 31.055 29.762 0.137 0.000 1.357 192 H HN 0.864 nan 8.280 nan 0.000 0.600 193 A N 3.662 126.224 122.820 -0.430 0.000 2.076 193 A HA -0.225 4.099 4.320 0.005 0.000 0.220 193 A C 2.496 180.057 177.584 -0.038 0.000 1.160 193 A CA 1.789 53.714 52.037 -0.186 0.000 0.653 193 A CB -0.718 18.155 19.000 -0.213 0.000 0.801 193 A HN 0.824 nan 8.150 nan 0.000 0.455 194 S N -1.633 114.108 115.700 0.068 0.000 2.402 194 S HA 0.219 4.692 4.470 0.005 0.000 0.229 194 S C 1.742 176.457 174.600 0.191 0.000 1.021 194 S CA 1.442 59.776 58.200 0.222 0.000 0.974 194 S CB -0.708 62.728 63.200 0.394 0.000 0.800 194 S HN 1.987 nan 8.310 nan 0.000 0.484 195 G N -0.399 108.539 108.800 0.231 0.000 2.176 195 G HA2 -0.289 3.674 3.960 0.005 0.000 0.253 195 G HA3 -0.289 3.674 3.960 0.005 0.000 0.253 195 G C 0.802 175.902 174.900 0.332 0.000 0.979 195 G CA 0.194 45.439 45.100 0.242 0.000 0.641 195 G HN 0.636 nan 8.290 nan 0.000 0.530 196 C N 0.392 119.863 119.300 0.284 0.000 2.495 196 C HA 0.523 4.986 4.460 0.005 0.000 0.275 196 C C 1.336 176.526 174.990 0.333 0.000 1.392 196 C CA 0.923 60.113 59.018 0.286 0.000 1.766 196 C CB -1.257 26.588 27.740 0.175 0.000 1.933 196 C HN 0.705 nan 8.230 nan 0.000 0.519 197 I N -1.960 118.644 120.570 0.057 0.000 2.934 197 I HA 0.904 5.077 4.170 0.005 0.000 0.306 197 I C -0.126 175.366 176.117 -1.041 0.000 1.110 197 I CA -0.391 60.693 61.300 -0.360 0.000 1.019 197 I CB 1.868 39.748 38.000 -0.200 0.000 1.227 197 I HN 0.149 nan 8.210 nan 0.000 0.434 198 G N 2.062 109.867 108.800 -1.658 0.000 2.340 198 G HA2 0.205 4.169 3.960 0.005 0.000 0.299 198 G HA3 0.205 4.169 3.960 0.005 0.000 0.299 198 G C -1.977 172.333 174.900 -0.984 0.000 1.291 198 G CA -0.833 43.381 45.100 -1.478 0.000 0.841 198 G HN 0.929 nan 8.290 nan 0.000 0.500 199 E N -0.225 119.476 120.200 -0.831 0.000 2.376 199 E HA 0.301 4.654 4.350 0.005 0.000 0.266 199 E C -0.963 175.574 176.600 -0.106 0.000 1.009 199 E CA 0.003 55.972 56.400 -0.718 0.000 0.902 199 E CB 0.770 29.783 29.700 -1.146 0.000 0.972 199 E HN 0.333 nan 8.360 nan 0.000 0.439 200 D N 6.169 126.570 120.400 0.001 0.000 2.634 200 D HA 0.256 4.899 4.640 0.005 0.000 0.318 200 D C -2.390 173.948 176.300 0.063 0.000 1.226 200 D CA -1.954 52.113 54.000 0.112 0.000 0.899 200 D CB 0.525 41.469 40.800 0.240 0.000 1.025 200 D HN 0.220 nan 8.370 nan 0.000 0.501 201 P HA 0.125 nan 4.420 nan 0.000 0.269 201 P C -0.532 176.771 177.300 0.005 0.000 1.209 201 P CA -0.226 62.878 63.100 0.006 0.000 0.776 201 P CB 0.753 32.448 31.700 -0.009 0.000 0.876 202 Q N 1.186 120.997 119.800 0.017 0.000 2.271 202 Q HA 0.536 4.879 4.340 0.005 0.000 0.258 202 Q C 0.936 176.942 176.000 0.011 0.000 0.936 202 Q CA 0.051 55.862 55.803 0.013 0.000 0.909 202 Q CB 1.571 30.325 28.738 0.026 0.000 1.253 202 Q HN 0.885 nan 8.270 nan 0.000 0.440 203 G N 1.938 110.739 108.800 0.000 0.000 2.642 203 G HA2 -0.261 3.702 3.960 0.005 0.000 0.231 203 G HA3 -0.261 3.702 3.960 0.005 0.000 0.231 203 G C -0.273 174.632 174.900 0.009 0.000 1.338 203 G CA -0.716 44.390 45.100 0.009 0.000 0.883 203 G HN 0.597 nan 8.290 nan 0.000 0.570 204 I N 2.838 123.432 120.570 0.040 0.000 2.587 204 I HA 0.204 4.378 4.170 0.005 0.000 0.284 204 I C -1.550 174.638 176.117 0.119 0.000 1.134 204 I CA -1.152 60.197 61.300 0.081 0.000 1.410 204 I CB 0.585 38.672 38.000 0.145 0.000 1.392 204 I HN 0.222 nan 8.210 nan 0.000 0.545 205 P HA 0.132 nan 4.420 nan 0.000 0.271 205 P C -0.085 177.354 177.300 0.232 0.000 1.216 205 P CA -0.267 62.922 63.100 0.148 0.000 0.776 205 P CB 0.667 32.435 31.700 0.114 0.000 0.881 206 N N 1.157 119.951 118.700 0.156 0.000 2.395 206 N HA -0.021 4.722 4.740 0.005 0.000 0.175 206 N C 0.227 175.836 175.510 0.164 0.000 1.029 206 N CA 0.625 53.766 53.050 0.151 0.000 0.897 206 N CB -0.117 38.424 38.487 0.089 0.000 0.991 206 N HN 0.542 nan 8.380 nan 0.000 0.441 207 N N 1.368 120.153 118.700 0.142 0.000 2.515 207 N HA 0.025 4.768 4.740 0.005 0.000 0.279 207 N C 1.143 176.741 175.510 0.147 0.000 1.164 207 N CA -0.431 52.703 53.050 0.140 0.000 0.982 207 N CB 1.222 39.778 38.487 0.116 0.000 1.170 207 N HN -0.076 nan 8.380 nan 0.000 0.474 208 L N 0.845 122.150 121.223 0.137 0.000 1.976 208 L HA -0.123 4.220 4.340 0.005 0.000 0.209 208 L C 1.910 178.821 176.870 0.069 0.000 1.071 208 L CA 1.799 56.683 54.840 0.074 0.000 0.746 208 L CB -0.524 41.576 42.059 0.069 0.000 0.890 208 L HN 0.472 nan 8.230 nan 0.000 0.432 209 M N -0.012 119.613 119.600 0.042 0.000 2.088 209 M HA -0.150 4.333 4.480 0.005 0.000 0.256 209 M C 0.021 176.342 176.300 0.034 0.000 1.071 209 M CA 2.158 57.455 55.300 -0.004 0.000 1.097 209 M CB -2.923 29.654 32.600 -0.039 0.000 1.315 209 M HN 0.226 nan 8.290 nan 0.000 0.406 210 P HA -0.165 nan 4.420 nan 0.000 0.218 210 P C 1.757 179.075 177.300 0.030 0.000 1.149 210 P CA 1.378 64.492 63.100 0.024 0.000 0.817 210 P CB -0.397 31.307 31.700 0.005 0.000 0.785 211 Y N 0.541 120.833 120.300 -0.013 0.000 2.145 211 Y HA -0.196 4.357 4.550 0.005 0.000 0.286 211 Y C 2.327 178.214 175.900 -0.021 0.000 1.145 211 Y CA 1.211 59.302 58.100 -0.015 0.000 1.148 211 Y CB -0.740 37.709 38.460 -0.019 0.000 0.981 211 Y HN -0.311 nan 8.280 nan 0.000 0.507 212 V N -0.007 120.021 119.914 0.191 0.000 2.255 212 V HA -0.367 3.756 4.120 0.005 0.000 0.247 212 V C 2.561 178.688 176.094 0.056 0.000 1.051 212 V CA 2.266 64.626 62.300 0.100 0.000 1.018 212 V CB -1.212 30.617 31.823 0.010 0.000 0.641 212 V HN 0.651 nan 8.190 nan 0.000 0.445 213 S N -0.290 115.443 115.700 0.055 0.000 2.383 213 S HA -0.311 4.162 4.470 0.005 0.000 0.229 213 S C 1.879 176.517 174.600 0.063 0.000 1.030 213 S CA 1.761 60.027 58.200 0.110 0.000 1.002 213 S CB -0.549 62.725 63.200 0.123 0.000 0.829 213 S HN 0.713 nan 8.310 nan 0.000 0.467 214 Q N 0.356 120.120 119.800 -0.060 0.000 2.224 214 Q HA 0.023 4.366 4.340 0.005 0.000 0.203 214 Q C 2.312 178.244 176.000 -0.113 0.000 0.970 214 Q CA 1.336 57.053 55.803 -0.143 0.000 0.865 214 Q CB -0.335 28.230 28.738 -0.287 0.000 0.922 214 Q HN 0.523 nan 8.270 nan 0.000 0.445 215 V N 0.712 120.581 119.914 -0.075 0.000 2.379 215 V HA -0.215 3.908 4.120 0.005 0.000 0.245 215 V C 2.248 178.349 176.094 0.011 0.000 1.044 215 V CA 1.695 63.985 62.300 -0.017 0.000 1.036 215 V CB -0.803 31.060 31.823 0.067 0.000 0.664 215 V HN 0.360 nan 8.190 nan 0.000 0.453 216 A N -0.342 122.499 122.820 0.034 0.000 1.908 216 A HA -0.205 4.118 4.320 0.005 0.000 0.218 216 A C 2.240 179.906 177.584 0.137 0.000 1.181 216 A CA 1.995 54.044 52.037 0.021 0.000 0.627 216 A CB -0.567 18.390 19.000 -0.073 0.000 0.818 216 A HN 0.480 nan 8.150 nan 0.000 0.445 217 I N -1.521 119.188 120.570 0.230 0.000 2.830 217 I HA 0.005 4.178 4.170 0.005 0.000 0.263 217 I C 1.500 177.650 176.117 0.055 0.000 1.230 217 I CA 1.217 62.631 61.300 0.190 0.000 1.480 217 I CB -0.097 37.925 38.000 0.036 0.000 1.095 217 I HN 0.524 nan 8.210 nan 0.000 0.455 218 G N 0.902 109.713 108.800 0.018 0.000 2.163 218 G HA2 -0.296 3.667 3.960 0.005 0.000 0.213 218 G HA3 -0.296 3.667 3.960 0.005 0.000 0.213 218 G C 1.077 175.953 174.900 -0.042 0.000 0.991 218 G CA 0.335 45.428 45.100 -0.011 0.000 0.653 218 G HN 0.383 nan 8.290 nan 0.000 0.518 219 R N -0.200 120.258 120.500 -0.070 0.000 2.148 219 R HA 0.102 4.445 4.340 0.005 0.000 0.223 219 R C 0.852 177.086 176.300 -0.111 0.000 1.088 219 R CA 0.783 56.822 56.100 -0.100 0.000 0.985 219 R CB 0.007 30.224 30.300 -0.138 0.000 0.880 219 R HN 0.275 nan 8.270 nan 0.000 0.451 220 R N 0.163 120.589 120.500 -0.122 0.000 2.670 220 R HA 0.155 4.498 4.340 0.005 0.000 0.289 220 R C 0.344 176.638 176.300 -0.010 0.000 0.965 220 R CA -0.614 55.423 56.100 -0.104 0.000 0.899 220 R CB 1.397 31.530 30.300 -0.278 0.000 1.173 220 R HN 0.015 nan 8.270 nan 0.000 0.456 221 E N 1.079 121.300 120.200 0.034 0.000 2.031 221 E HA -0.035 4.318 4.350 0.005 0.000 0.193 221 E C 0.222 176.862 176.600 0.067 0.000 0.994 221 E CA 1.296 57.721 56.400 0.042 0.000 0.800 221 E CB 0.213 29.938 29.700 0.042 0.000 0.752 221 E HN 0.641 nan 8.360 nan 0.000 0.447 222 A N 0.041 122.937 122.820 0.126 0.000 2.604 222 A HA 0.465 4.788 4.320 0.005 0.000 0.295 222 A C -1.420 176.299 177.584 0.225 0.000 1.067 222 A CA -0.785 51.336 52.037 0.140 0.000 0.683 222 A CB 0.969 20.015 19.000 0.077 0.000 1.281 222 A HN 0.097 nan 8.150 nan 0.000 0.407 223 L N 0.921 122.253 121.223 0.181 0.000 2.349 223 L HA 0.447 4.790 4.340 0.005 0.000 0.275 223 L C -0.257 176.566 176.870 -0.079 0.000 1.115 223 L CA 0.204 55.072 54.840 0.048 0.000 0.820 223 L CB 0.272 42.353 42.059 0.037 0.000 1.135 223 L HN 0.645 nan 8.230 nan 0.000 0.445 224 N N 3.539 122.057 118.700 -0.303 0.000 2.414 224 N HA 0.363 5.106 4.740 0.005 0.000 0.256 224 N C -1.198 174.037 175.510 -0.458 0.000 1.029 224 N CA -0.619 52.296 53.050 -0.225 0.000 0.948 224 N CB 1.510 39.948 38.487 -0.082 0.000 1.102 224 N HN 0.411 nan 8.380 nan 0.000 0.496 225 V N 4.007 123.795 119.914 -0.210 0.000 2.368 225 V HA 0.154 4.278 4.120 0.005 0.000 0.266 225 V C -0.101 175.971 176.094 -0.036 0.000 1.045 225 V CA -0.411 61.757 62.300 -0.220 0.000 0.899 225 V CB -0.326 31.463 31.823 -0.058 0.000 1.006 225 V HN 0.652 nan 8.190 nan 0.000 0.470 226 F N 4.542 124.517 119.950 0.041 0.000 2.679 226 F HA 0.479 5.010 4.527 0.005 0.000 0.351 226 F C 1.333 177.223 175.800 0.149 0.000 1.279 226 F CA 0.214 58.258 58.000 0.074 0.000 1.227 226 F CB -0.087 38.955 39.000 0.070 0.000 1.623 226 F HN 0.770 nan 8.300 nan 0.000 0.666 227 G N 2.734 111.689 108.800 0.258 0.000 2.722 227 G HA2 -0.253 3.710 3.960 0.005 0.000 0.686 227 G HA3 -0.253 3.710 3.960 0.005 0.000 0.686 227 G C -0.296 174.691 174.900 0.146 0.000 1.282 227 G CA -0.439 44.742 45.100 0.137 0.000 0.817 227 G HN 0.760 nan 8.290 nan 0.000 0.605 228 N N -0.243 118.492 118.700 0.058 0.000 2.307 228 N HA 0.173 4.916 4.740 0.005 0.000 0.248 228 N C 0.351 175.883 175.510 0.036 0.000 1.322 228 N CA 0.640 53.741 53.050 0.084 0.000 0.861 228 N CB 0.708 39.243 38.487 0.080 0.000 1.303 228 N HN 0.668 nan 8.380 nan 0.000 0.498 229 D N -0.852 119.504 120.400 -0.072 0.000 2.593 229 D HA 0.105 4.749 4.640 0.005 0.000 0.241 229 D C -0.434 175.782 176.300 -0.140 0.000 1.257 229 D CA -0.522 53.417 54.000 -0.101 0.000 0.828 229 D CB -0.594 40.131 40.800 -0.126 0.000 1.049 229 D HN 0.087 nan 8.370 nan 0.000 0.490 230 Y N 0.722 121.047 120.300 0.042 0.000 2.295 230 Y HA 0.268 4.821 4.550 0.005 0.000 0.331 230 Y C 0.997 176.920 175.900 0.039 0.000 1.311 230 Y CA -0.522 57.603 58.100 0.042 0.000 1.430 230 Y CB 0.637 39.127 38.460 0.050 0.000 1.339 230 Y HN -0.190 nan 8.280 nan 0.000 0.552 231 D N 0.836 121.377 120.400 0.235 0.000 2.934 231 D HA 0.091 4.734 4.640 0.005 0.000 0.237 231 D C -0.148 176.231 176.300 0.131 0.000 1.158 231 D CA 0.118 54.203 54.000 0.140 0.000 0.971 231 D CB -0.652 40.212 40.800 0.107 0.000 1.123 231 D HN 0.520 nan 8.370 nan 0.000 0.467 232 T N -3.453 111.183 114.554 0.138 0.000 2.930 232 T HA 0.315 4.668 4.350 0.005 0.000 0.290 232 T C 1.383 176.132 174.700 0.081 0.000 1.052 232 T CA -0.824 61.339 62.100 0.106 0.000 1.017 232 T CB 2.240 71.172 68.868 0.107 0.000 1.137 232 T HN -0.026 nan 8.240 nan 0.000 0.511 233 E N 1.233 121.468 120.200 0.059 0.000 2.097 233 E HA -0.255 4.098 4.350 0.005 0.000 0.196 233 E C 1.112 177.740 176.600 0.047 0.000 1.000 233 E CA 2.453 58.879 56.400 0.044 0.000 0.804 233 E CB -0.452 29.263 29.700 0.025 0.000 0.740 233 E HN 0.811 nan 8.360 nan 0.000 0.454 234 D N -1.839 118.594 120.400 0.054 0.000 2.395 234 D HA 0.200 4.844 4.640 0.005 0.000 0.213 234 D C 1.365 177.708 176.300 0.071 0.000 1.110 234 D CA 0.426 54.458 54.000 0.052 0.000 0.835 234 D CB 0.443 41.266 40.800 0.037 0.000 0.965 234 D HN 0.411 nan 8.370 nan 0.000 0.505 235 G N 0.156 109.015 108.800 0.098 0.000 2.253 235 G HA2 -0.276 3.687 3.960 0.005 0.000 0.251 235 G HA3 -0.276 3.687 3.960 0.005 0.000 0.251 235 G C 0.553 175.579 174.900 0.210 0.000 0.998 235 G CA 0.596 45.776 45.100 0.132 0.000 0.621 235 G HN 0.860 nan 8.290 nan 0.000 0.524 236 T N -0.658 113.993 114.554 0.160 0.000 2.934 236 T HA 0.669 5.023 4.350 0.005 0.000 0.283 236 T C 0.977 175.750 174.700 0.123 0.000 1.005 236 T CA 0.394 62.598 62.100 0.173 0.000 1.041 236 T CB 1.830 70.739 68.868 0.068 0.000 1.042 236 T HN 1.566 nan 8.240 nan 0.000 0.505 237 G N 0.416 109.245 108.800 0.049 0.000 2.414 237 G HA2 0.448 4.411 3.960 0.005 0.000 0.236 237 G HA3 0.448 4.411 3.960 0.005 0.000 0.236 237 G C -0.599 174.313 174.900 0.021 0.000 1.293 237 G CA -0.478 44.562 45.100 -0.099 0.000 0.869 237 G HN 0.799 nan 8.290 nan 0.000 0.556 238 V N 4.356 124.278 119.914 0.014 0.000 2.495 238 V HA 0.662 4.785 4.120 0.005 0.000 0.298 238 V C -0.124 176.015 176.094 0.074 0.000 1.031 238 V CA -0.814 61.536 62.300 0.083 0.000 0.871 238 V CB 1.634 33.504 31.823 0.079 0.000 0.988 238 V HN 0.793 nan 8.190 nan 0.000 0.432 239 R N 1.831 122.367 120.500 0.060 0.000 2.808 239 R HA 0.405 4.748 4.340 0.005 0.000 0.272 239 R C -1.235 174.975 176.300 -0.150 0.000 0.995 239 R CA -0.902 55.115 56.100 -0.138 0.000 0.917 239 R CB 1.771 31.731 30.300 -0.566 0.000 1.217 239 R HN 0.683 nan 8.270 nan 0.000 0.471 240 D N 1.793 122.152 120.400 -0.068 0.000 2.468 240 D HA 0.142 4.785 4.640 0.005 0.000 0.218 240 D C -0.718 175.579 176.300 -0.005 0.000 1.155 240 D CA -0.202 53.809 54.000 0.018 0.000 0.924 240 D CB -0.104 40.713 40.800 0.029 0.000 1.029 240 D HN 0.234 nan 8.370 nan 0.000 0.515 241 Y N 2.899 123.333 120.300 0.224 0.000 2.402 241 Y HA 0.259 4.812 4.550 0.005 0.000 0.333 241 Y C 0.779 176.794 175.900 0.191 0.000 1.076 241 Y CA -0.373 57.847 58.100 0.199 0.000 1.299 241 Y CB 0.911 39.468 38.460 0.162 0.000 1.197 241 Y HN 0.294 nan 8.280 nan 0.000 0.517 242 I N 3.587 124.329 120.570 0.287 0.000 2.498 242 I HA 0.261 4.434 4.170 0.005 0.000 0.290 242 I C -0.557 175.688 176.117 0.213 0.000 1.032 242 I CA -0.908 60.544 61.300 0.253 0.000 1.073 242 I CB 0.892 39.055 38.000 0.271 0.000 1.251 242 I HN 0.623 nan 8.210 nan 0.000 0.426 243 H N 6.540 125.683 119.070 0.121 0.000 2.929 243 H HA 0.019 4.579 4.556 0.005 0.000 0.317 243 H C 0.847 176.171 175.328 -0.007 0.000 1.031 243 H CA 0.806 56.889 56.048 0.058 0.000 1.466 243 H CB 1.908 31.700 29.762 0.049 0.000 1.482 243 H HN 0.667 nan 8.280 nan 0.000 0.561 244 V N 5.934 125.798 119.914 -0.085 0.000 2.568 244 V HA -0.227 3.896 4.120 0.005 0.000 0.253 244 V C 2.009 178.065 176.094 -0.064 0.000 1.072 244 V CA 1.797 63.934 62.300 -0.272 0.000 1.084 244 V CB -0.277 31.059 31.823 -0.811 0.000 0.676 244 V HN 0.639 nan 8.190 nan 0.000 0.469 245 V N -0.038 120.059 119.914 0.306 0.000 2.358 245 V HA -0.177 3.946 4.120 0.005 0.000 0.246 245 V C 2.341 178.536 176.094 0.169 0.000 1.047 245 V CA 2.283 64.701 62.300 0.198 0.000 1.035 245 V CB -0.675 31.211 31.823 0.105 0.000 0.658 245 V HN 0.578 nan 8.190 nan 0.000 0.452 246 D N -0.187 120.337 120.400 0.206 0.000 2.117 246 D HA -0.136 4.507 4.640 0.005 0.000 0.198 246 D C 2.045 178.629 176.300 0.473 0.000 0.982 246 D CA 1.074 55.274 54.000 0.332 0.000 0.828 246 D CB -0.172 40.813 40.800 0.307 0.000 0.967 246 D HN 0.280 nan 8.370 nan 0.000 0.464 247 L N 1.143 122.534 121.223 0.281 0.000 2.013 247 L HA -0.207 4.136 4.340 0.005 0.000 0.212 247 L C 2.300 179.272 176.870 0.170 0.000 1.073 247 L CA 1.946 56.851 54.840 0.108 0.000 0.753 247 L CB -0.631 41.370 42.059 -0.097 0.000 0.890 247 L HN -0.033 nan 8.230 nan 0.000 0.432 248 A N -0.914 121.968 122.820 0.103 0.000 1.883 248 A HA -0.272 4.051 4.320 0.005 0.000 0.217 248 A C 2.309 180.014 177.584 0.201 0.000 1.186 248 A CA 2.104 54.196 52.037 0.092 0.000 0.624 248 A CB -0.547 18.466 19.000 0.022 0.000 0.822 248 A HN 0.485 nan 8.150 nan 0.000 0.444 249 K N -0.798 119.736 120.400 0.222 0.000 2.147 249 K HA -0.095 4.228 4.320 0.005 0.000 0.205 249 K C 2.001 178.709 176.600 0.179 0.000 1.049 249 K CA 0.915 57.351 56.287 0.247 0.000 0.936 249 K CB -0.417 32.279 32.500 0.326 0.000 0.722 249 K HN 0.494 nan 8.250 nan 0.000 0.446 250 G N 0.367 109.145 108.800 -0.037 0.000 2.448 250 G HA2 -0.244 3.719 3.960 0.005 0.000 0.219 250 G HA3 -0.244 3.719 3.960 0.005 0.000 0.219 250 G C 0.909 175.570 174.900 -0.398 0.000 1.127 250 G CA 0.896 45.545 45.100 -0.752 0.000 0.766 250 G HN 0.349 nan 8.290 nan 0.000 0.552 251 H N -0.037 118.938 119.070 -0.158 0.000 2.428 251 H HA 0.087 4.646 4.556 0.005 0.000 0.296 251 H C 2.496 177.768 175.328 -0.092 0.000 1.062 251 H CA 0.734 56.730 56.048 -0.086 0.000 1.350 251 H CB 0.147 29.911 29.762 0.004 0.000 1.403 251 H HN 0.243 nan 8.280 nan 0.000 0.533 252 I N 0.343 120.940 120.570 0.045 0.000 2.286 252 I HA -0.119 4.054 4.170 0.005 0.000 0.245 252 I C 2.510 178.646 176.117 0.031 0.000 1.104 252 I CA 1.133 62.434 61.300 0.000 0.000 1.397 252 I CB -1.416 36.636 38.000 0.087 0.000 1.072 252 I HN 0.242 nan 8.210 nan 0.000 0.417 253 A N 1.111 123.947 122.820 0.028 0.000 1.933 253 A HA -0.089 4.234 4.320 0.005 0.000 0.218 253 A C 2.575 180.140 177.584 -0.031 0.000 1.175 253 A CA 1.868 53.919 52.037 0.023 0.000 0.628 253 A CB -0.693 18.329 19.000 0.036 0.000 0.814 253 A HN 0.407 nan 8.150 nan 0.000 0.444 254 A N -0.195 122.574 122.820 -0.085 0.000 1.933 254 A HA -0.040 4.283 4.320 0.005 0.000 0.218 254 A C 2.152 179.739 177.584 0.004 0.000 1.175 254 A CA 1.447 53.452 52.037 -0.054 0.000 0.628 254 A CB -0.570 18.373 19.000 -0.095 0.000 0.814 254 A HN 0.479 nan 8.150 nan 0.000 0.444 255 L N -1.055 120.164 121.223 -0.006 0.000 2.046 255 L HA -0.209 4.134 4.340 0.005 0.000 0.208 255 L C 2.885 179.801 176.870 0.077 0.000 1.077 255 L CA 1.547 56.396 54.840 0.015 0.000 0.747 255 L CB -0.487 41.526 42.059 -0.076 0.000 0.896 255 L HN 0.368 nan 8.230 nan 0.000 0.432 256 R N -0.134 120.422 120.500 0.092 0.000 2.096 256 R HA -0.189 4.154 4.340 0.005 0.000 0.235 256 R C 2.297 178.644 176.300 0.079 0.000 1.127 256 R CA 1.102 57.265 56.100 0.105 0.000 0.968 256 R CB -0.230 30.132 30.300 0.104 0.000 0.861 256 R HN 0.094 nan 8.270 nan 0.000 0.440 257 K N 1.315 121.753 120.400 0.063 0.000 2.057 257 K HA -0.083 4.240 4.320 0.005 0.000 0.207 257 K C 1.912 178.564 176.600 0.088 0.000 1.049 257 K CA 1.226 57.558 56.287 0.075 0.000 0.931 257 K CB -0.353 32.198 32.500 0.085 0.000 0.714 257 K HN 0.086 nan 8.250 nan 0.000 0.440 258 L N 0.564 121.837 121.223 0.084 0.000 2.079 258 L HA -0.229 4.114 4.340 0.005 0.000 0.210 258 L C 2.155 179.069 176.870 0.073 0.000 1.081 258 L CA 1.232 56.122 54.840 0.082 0.000 0.752 258 L CB -0.445 41.659 42.059 0.075 0.000 0.896 258 L HN 0.133 nan 8.230 nan 0.000 0.433 259 K N 0.451 120.896 120.400 0.074 0.000 2.211 259 K HA -0.175 4.148 4.320 0.005 0.000 0.204 259 K C 1.644 178.280 176.600 0.059 0.000 1.047 259 K CA 1.165 57.493 56.287 0.067 0.000 0.935 259 K CB -0.220 32.325 32.500 0.074 0.000 0.728 259 K HN 0.512 nan 8.250 nan 0.000 0.452 260 E N 0.877 121.116 120.200 0.064 0.000 2.511 260 E HA -0.063 4.290 4.350 0.005 0.000 0.196 260 E C -0.340 176.295 176.600 0.058 0.000 1.066 260 E CA -0.104 56.332 56.400 0.060 0.000 0.871 260 E CB 0.133 29.873 29.700 0.067 0.000 0.863 260 E HN 0.106 nan 8.360 nan 0.000 0.520 261 Q N -1.046 118.789 119.800 0.058 0.000 2.470 261 Q HA -0.209 4.135 4.340 0.005 0.000 0.294 261 Q C 1.034 177.073 176.000 0.065 0.000 1.356 261 Q CA 1.000 56.836 55.803 0.056 0.000 0.805 261 Q CB -3.080 25.684 28.738 0.044 0.000 1.157 261 Q HN 0.634 nan 8.270 nan 0.000 0.431 262 C N -2.820 116.528 119.300 0.079 0.000 2.491 262 C HA 0.423 4.886 4.460 0.005 0.000 0.277 262 C C 1.671 176.710 174.990 0.081 0.000 1.455 262 C CA 0.411 59.480 59.018 0.087 0.000 1.758 262 C CB -1.164 26.643 27.740 0.113 0.000 1.745 262 C HN 1.078 nan 8.230 nan 0.000 0.558 263 G N -0.347 108.506 108.800 0.087 0.000 2.552 263 G HA2 -0.307 3.656 3.960 0.005 0.000 0.265 263 G HA3 -0.307 3.656 3.960 0.005 0.000 0.265 263 G C -0.106 174.842 174.900 0.081 0.000 1.234 263 G CA 0.071 45.224 45.100 0.088 0.000 0.944 263 G HN 1.257 nan 8.290 nan 0.000 0.568 264 C N 2.902 122.229 119.300 0.045 0.000 2.373 264 C HA 0.784 5.248 4.460 0.005 0.000 0.354 264 C C 0.384 175.361 174.990 -0.023 0.000 1.249 264 C CA -0.627 58.397 59.018 0.011 0.000 1.784 264 C CB -0.884 26.840 27.740 -0.026 0.000 2.408 264 C HN 0.668 nan 8.230 nan 0.000 0.542 265 R N 5.841 126.313 120.500 -0.046 0.000 2.686 265 R HA 0.676 5.019 4.340 0.005 0.000 0.286 265 R C -1.090 175.006 176.300 -0.340 0.000 0.969 265 R CA -0.596 55.390 56.100 -0.189 0.000 0.898 265 R CB 1.544 31.784 30.300 -0.099 0.000 1.183 265 R HN 0.716 nan 8.270 nan 0.000 0.456 266 I N 2.773 122.994 120.570 -0.582 0.000 2.498 266 I HA 0.451 4.624 4.170 0.005 0.000 0.290 266 I C -1.112 174.603 176.117 -0.670 0.000 1.032 266 I CA -0.870 60.167 61.300 -0.439 0.000 1.073 266 I CB 1.589 39.475 38.000 -0.190 0.000 1.251 266 I HN 0.446 nan 8.210 nan 0.000 0.426 267 Y N 3.417 123.747 120.300 0.049 0.000 2.504 267 Y HA 0.366 4.919 4.550 0.005 0.000 0.344 267 Y C -0.070 175.897 175.900 0.111 0.000 1.023 267 Y CA -1.139 57.009 58.100 0.080 0.000 1.020 267 Y CB 1.541 40.023 38.460 0.037 0.000 1.282 267 Y HN 0.438 nan 8.280 nan 0.000 0.454 268 N N 2.473 121.399 118.700 0.376 0.000 2.530 268 N HA 0.352 5.095 4.740 0.005 0.000 0.273 268 N C -1.087 174.626 175.510 0.340 0.000 1.173 268 N CA -0.091 53.221 53.050 0.435 0.000 0.967 268 N CB 0.965 39.720 38.487 0.446 0.000 1.109 268 N HN 0.575 nan 8.380 nan 0.000 0.453 269 L N 1.814 123.260 121.223 0.373 0.000 2.384 269 L HA 0.542 4.886 4.340 0.005 0.000 0.261 269 L C 0.587 177.722 176.870 0.442 0.000 1.024 269 L CA -0.538 54.432 54.840 0.217 0.000 0.899 269 L CB 0.938 42.996 42.059 -0.002 0.000 1.243 269 L HN 0.526 nan 8.230 nan 0.000 0.449 270 G N -0.292 108.722 108.800 0.357 0.000 2.708 270 G HA2 0.409 4.372 3.960 0.005 0.000 0.289 270 G HA3 0.409 4.372 3.960 0.005 0.000 0.289 270 G C 0.491 175.465 174.900 0.124 0.000 1.416 270 G CA 0.223 45.390 45.100 0.112 0.000 0.829 270 G HN 0.351 nan 8.290 nan 0.000 0.480 271 T N -3.693 110.882 114.554 0.035 0.000 3.044 271 T HA 0.363 4.716 4.350 0.005 0.000 0.255 271 T C 1.884 176.554 174.700 -0.051 0.000 1.073 271 T CA 1.266 63.370 62.100 0.008 0.000 1.125 271 T CB 0.129 69.025 68.868 0.046 0.000 0.908 271 T HN 2.402 nan 8.240 nan 0.000 0.480 272 G N 0.663 109.408 108.800 -0.092 0.000 2.175 272 G HA2 -0.193 3.770 3.960 0.005 0.000 0.244 272 G HA3 -0.193 3.770 3.960 0.005 0.000 0.244 272 G C 0.173 174.993 174.900 -0.134 0.000 0.982 272 G CA 0.180 45.233 45.100 -0.078 0.000 0.641 272 G HN 0.773 nan 8.290 nan 0.000 0.527 273 T N 0.889 115.338 114.554 -0.175 0.000 2.786 273 T HA 0.637 4.990 4.350 0.005 0.000 0.283 273 T C 0.496 174.946 174.700 -0.417 0.000 0.992 273 T CA 0.268 62.162 62.100 -0.344 0.000 0.954 273 T CB 1.780 70.481 68.868 -0.279 0.000 0.934 273 T HN 1.013 nan 8.240 nan 0.000 0.440 274 G N 1.878 110.289 108.800 -0.648 0.000 2.389 274 G HA2 0.631 4.594 3.960 0.005 0.000 0.317 274 G HA3 0.631 4.594 3.960 0.005 0.000 0.317 274 G C -1.646 172.944 174.900 -0.517 0.000 1.137 274 G CA -0.361 44.473 45.100 -0.445 0.000 0.870 274 G HN 0.571 nan 8.290 nan 0.000 0.496 275 Y N 0.040 120.385 120.300 0.075 0.000 2.512 275 Y HA 0.517 5.070 4.550 0.005 0.000 0.348 275 Y C 0.765 176.751 175.900 0.144 0.000 0.990 275 Y CA -0.851 57.310 58.100 0.101 0.000 1.033 275 Y CB 2.396 40.941 38.460 0.142 0.000 1.259 275 Y HN 0.735 nan 8.280 nan 0.000 0.461 276 S N -0.055 115.787 115.700 0.238 0.000 2.645 276 S HA 0.288 4.761 4.470 0.005 0.000 0.266 276 S C 0.858 175.522 174.600 0.107 0.000 1.258 276 S CA -0.564 57.725 58.200 0.147 0.000 0.990 276 S CB 0.995 64.243 63.200 0.079 0.000 0.967 276 S HN 0.461 nan 8.310 nan 0.000 0.556 277 V N 1.502 121.445 119.914 0.048 0.000 2.287 277 V HA -0.188 3.936 4.120 0.005 0.000 0.248 277 V C 2.428 178.442 176.094 -0.135 0.000 1.053 277 V CA 2.098 64.372 62.300 -0.043 0.000 1.027 277 V CB -1.225 30.553 31.823 -0.075 0.000 0.646 277 V HN 0.799 nan 8.190 nan 0.000 0.447 278 L N -0.619 120.515 121.223 -0.149 0.000 2.083 278 L HA -0.237 4.106 4.340 0.005 0.000 0.209 278 L C 2.683 179.470 176.870 -0.138 0.000 1.083 278 L CA 1.629 56.339 54.840 -0.217 0.000 0.752 278 L CB -0.712 41.235 42.059 -0.187 0.000 0.899 278 L HN 0.391 nan 8.230 nan 0.000 0.433 279 Q N -0.771 118.993 119.800 -0.060 0.000 2.124 279 Q HA -0.182 4.161 4.340 0.005 0.000 0.202 279 Q C 2.323 178.241 176.000 -0.136 0.000 0.977 279 Q CA 1.199 56.975 55.803 -0.045 0.000 0.850 279 Q CB -0.072 28.720 28.738 0.090 0.000 0.901 279 Q HN 0.437 nan 8.270 nan 0.000 0.429 280 M N -0.173 119.331 119.600 -0.160 0.000 2.175 280 M HA -0.109 4.375 4.480 0.005 0.000 0.264 280 M C 2.267 178.441 176.300 -0.209 0.000 1.063 280 M CA 1.045 56.194 55.300 -0.252 0.000 1.119 280 M CB -0.809 31.573 32.600 -0.363 0.000 1.377 280 M HN 0.073 nan 8.290 nan 0.000 0.415 281 V N 0.530 120.332 119.914 -0.187 0.000 2.295 281 V HA -0.291 3.832 4.120 0.005 0.000 0.246 281 V C 2.538 178.551 176.094 -0.135 0.000 1.049 281 V CA 2.131 64.335 62.300 -0.161 0.000 1.024 281 V CB -0.917 30.786 31.823 -0.201 0.000 0.648 281 V HN 0.552 nan 8.190 nan 0.000 0.447 282 Q N 0.150 119.872 119.800 -0.131 0.000 2.050 282 Q HA -0.206 4.137 4.340 0.005 0.000 0.202 282 Q C 2.215 178.141 176.000 -0.123 0.000 0.980 282 Q CA 2.075 57.816 55.803 -0.105 0.000 0.840 282 Q CB -0.337 28.352 28.738 -0.081 0.000 0.898 282 Q HN 0.599 nan 8.270 nan 0.000 0.424 283 A N 0.597 123.326 122.820 -0.152 0.000 1.972 283 A HA -0.165 4.158 4.320 0.005 0.000 0.219 283 A C 2.039 179.529 177.584 -0.156 0.000 1.169 283 A CA 1.470 53.408 52.037 -0.164 0.000 0.635 283 A CB -0.420 18.445 19.000 -0.226 0.000 0.810 283 A HN 0.444 nan 8.150 nan 0.000 0.446 284 M N -0.620 118.884 119.600 -0.160 0.000 2.254 284 M HA -0.053 4.430 4.480 0.005 0.000 0.265 284 M C 1.841 178.007 176.300 -0.225 0.000 1.066 284 M CA 1.132 56.334 55.300 -0.162 0.000 1.123 284 M CB -1.172 31.352 32.600 -0.127 0.000 1.388 284 M HN 0.533 nan 8.290 nan 0.000 0.425 285 E N -0.036 120.051 120.200 -0.187 0.000 2.106 285 E HA -0.166 4.188 4.350 0.005 0.000 0.192 285 E C 2.056 178.529 176.600 -0.212 0.000 0.984 285 E CA 0.895 57.174 56.400 -0.200 0.000 0.806 285 E CB 0.097 29.721 29.700 -0.127 0.000 0.750 285 E HN 0.456 nan 8.360 nan 0.000 0.458 286 K N 0.375 120.674 120.400 -0.168 0.000 2.025 286 K HA -0.106 4.217 4.320 0.005 0.000 0.207 286 K C 2.221 178.716 176.600 -0.175 0.000 1.049 286 K CA 1.040 57.240 56.287 -0.145 0.000 0.933 286 K CB -0.137 32.298 32.500 -0.108 0.000 0.714 286 K HN 0.025 nan 8.250 nan 0.000 0.438 287 A N 1.464 124.171 122.820 -0.189 0.000 1.877 287 A HA -0.174 4.149 4.320 0.005 0.000 0.216 287 A C 2.194 179.536 177.584 -0.403 0.000 1.186 287 A CA 2.331 54.259 52.037 -0.181 0.000 0.620 287 A CB -0.570 18.381 19.000 -0.082 0.000 0.822 287 A HN 0.428 nan 8.150 nan 0.000 0.443 288 S N -2.095 113.156 115.700 -0.747 0.000 2.470 288 S HA 0.337 4.810 4.470 0.005 0.000 0.225 288 S C 1.581 175.685 174.600 -0.826 0.000 1.006 288 S CA 1.224 58.499 58.200 -1.543 0.000 0.934 288 S CB -0.376 61.613 63.200 -2.019 0.000 0.778 288 S HN 1.983 nan 8.310 nan 0.000 0.517 289 G N 1.171 109.696 108.800 -0.460 0.000 2.155 289 G HA2 -0.215 3.748 3.960 0.005 0.000 0.257 289 G HA3 -0.215 3.748 3.960 0.005 0.000 0.257 289 G C -0.032 174.721 174.900 -0.245 0.000 0.983 289 G CA 0.537 45.479 45.100 -0.264 0.000 0.676 289 G HN 0.556 nan 8.290 nan 0.000 0.528 290 K N 0.011 120.211 120.400 -0.334 0.000 2.295 290 K HA 0.543 4.866 4.320 0.005 0.000 0.239 290 K C 0.278 176.773 176.600 -0.175 0.000 0.991 290 K CA -0.769 55.377 56.287 -0.235 0.000 0.845 290 K CB 1.463 33.798 32.500 -0.274 0.000 1.197 290 K HN 0.210 nan 8.250 nan 0.000 0.441 291 K N 1.377 121.713 120.400 -0.106 0.000 2.118 291 K HA 0.454 4.777 4.320 0.005 0.000 0.267 291 K C -0.013 176.558 176.600 -0.049 0.000 0.991 291 K CA -0.420 55.826 56.287 -0.068 0.000 0.916 291 K CB 0.771 33.245 32.500 -0.043 0.000 1.041 291 K HN 0.442 nan 8.250 nan 0.000 0.455 292 I N 4.336 124.897 120.570 -0.016 0.000 2.595 292 I HA 0.182 4.355 4.170 0.005 0.000 0.275 292 I C -2.286 173.889 176.117 0.096 0.000 1.092 292 I CA -2.245 59.069 61.300 0.023 0.000 1.145 292 I CB 1.243 39.243 38.000 0.000 0.000 1.276 292 I HN 0.257 nan 8.210 nan 0.000 0.497 293 P HA 0.116 nan 4.420 nan 0.000 0.269 293 P C -1.261 176.117 177.300 0.130 0.000 1.209 293 P CA 0.338 63.462 63.100 0.042 0.000 0.776 293 P CB 0.297 31.992 31.700 -0.008 0.000 0.876 294 Y N -1.607 118.683 120.300 -0.016 0.000 2.597 294 Y HA 0.724 5.277 4.550 0.005 0.000 0.340 294 Y C -1.082 174.804 175.900 -0.022 0.000 1.097 294 Y CA -1.318 56.766 58.100 -0.026 0.000 1.037 294 Y CB 1.792 40.226 38.460 -0.043 0.000 1.305 294 Y HN 0.157 nan 8.280 nan 0.000 0.463 295 K N 2.254 122.735 120.400 0.134 0.000 2.482 295 K HA 0.586 4.909 4.320 0.005 0.000 0.251 295 K C -1.695 174.980 176.600 0.125 0.000 0.936 295 K CA -1.133 55.189 56.287 0.059 0.000 0.791 295 K CB 3.153 35.666 32.500 0.023 0.000 1.213 295 K HN 0.557 nan 8.250 nan 0.000 0.428 296 V N 3.798 123.787 119.914 0.124 0.000 2.455 296 V HA 0.171 4.294 4.120 0.005 0.000 0.273 296 V C 0.467 176.617 176.094 0.094 0.000 1.045 296 V CA -0.464 61.910 62.300 0.122 0.000 0.976 296 V CB 0.693 32.591 31.823 0.126 0.000 0.993 296 V HN 0.627 nan 8.190 nan 0.000 0.475 297 V N 2.698 122.684 119.914 0.121 0.000 3.184 297 V HA 1.001 5.125 4.120 0.005 0.000 0.308 297 V C 0.458 176.632 176.094 0.132 0.000 1.243 297 V CA -0.781 61.596 62.300 0.128 0.000 1.058 297 V CB 1.433 33.356 31.823 0.166 0.000 1.183 297 V HN 0.906 nan 8.190 nan 0.000 0.471 298 A N 0.283 123.164 122.820 0.102 0.000 2.386 298 A HA 0.464 4.787 4.320 0.005 0.000 0.246 298 A C 0.633 178.274 177.584 0.096 0.000 1.089 298 A CA -0.335 51.738 52.037 0.060 0.000 0.790 298 A CB -0.212 18.797 19.000 0.015 0.000 1.042 298 A HN 0.850 nan 8.150 nan 0.000 0.497 299 R N -0.086 120.444 120.500 0.050 0.000 2.679 299 R HA 0.155 4.498 4.340 0.005 0.000 0.268 299 R C 0.445 176.753 176.300 0.014 0.000 1.044 299 R CA -0.036 56.123 56.100 0.100 0.000 1.105 299 R CB 0.387 30.705 30.300 0.031 0.000 0.989 299 R HN 0.736 nan 8.270 nan 0.000 0.447 300 R N 1.826 122.320 120.500 -0.009 0.000 2.357 300 R HA 0.015 4.358 4.340 0.005 0.000 0.296 300 R C -0.321 175.931 176.300 -0.079 0.000 1.052 300 R CA -0.306 55.656 56.100 -0.230 0.000 0.988 300 R CB 0.772 30.837 30.300 -0.392 0.000 1.025 300 R HN 0.542 nan 8.270 nan 0.000 0.469 301 E N 2.172 122.311 120.200 -0.101 0.000 2.529 301 E HA -0.074 4.280 4.350 0.005 0.000 0.259 301 E C 0.520 177.102 176.600 -0.029 0.000 0.966 301 E CA 1.491 57.861 56.400 -0.050 0.000 0.937 301 E CB 0.315 29.980 29.700 -0.058 0.000 0.923 301 E HN 0.953 nan 8.360 nan 0.000 0.468 302 G N 3.892 112.693 108.800 0.001 0.000 2.155 302 G HA2 -0.259 3.704 3.960 0.005 0.000 0.257 302 G HA3 -0.259 3.704 3.960 0.005 0.000 0.257 302 G C 0.016 174.927 174.900 0.020 0.000 0.983 302 G CA 0.339 45.443 45.100 0.007 0.000 0.676 302 G HN 0.599 nan 8.290 nan 0.000 0.528 303 D N -0.255 120.176 120.400 0.052 0.000 2.382 303 D HA 0.466 5.109 4.640 0.005 0.000 0.245 303 D C 0.636 176.945 176.300 0.014 0.000 1.120 303 D CA -0.084 53.942 54.000 0.044 0.000 0.890 303 D CB 1.620 42.484 40.800 0.105 0.000 1.201 303 D HN 0.054 nan 8.370 nan 0.000 0.433 304 V N 2.343 122.213 119.914 -0.073 0.000 2.644 304 V HA 0.332 4.455 4.120 0.005 0.000 0.295 304 V C 1.288 177.191 176.094 -0.319 0.000 1.053 304 V CA -0.119 62.114 62.300 -0.111 0.000 0.987 304 V CB 1.633 33.408 31.823 -0.081 0.000 1.006 304 V HN 0.757 nan 8.190 nan 0.000 0.472 305 A N 4.044 126.676 122.820 -0.313 0.000 1.877 305 A HA 0.422 4.745 4.320 0.005 0.000 0.216 305 A C 0.990 178.418 177.584 -0.260 0.000 1.186 305 A CA 1.519 53.260 52.037 -0.493 0.000 0.620 305 A CB -0.150 18.816 19.000 -0.057 0.000 0.822 305 A HN 1.338 nan 8.150 nan 0.000 0.443 306 A N -2.470 120.286 122.820 -0.107 0.000 2.520 306 A HA 0.542 4.865 4.320 0.005 0.000 0.298 306 A C -0.994 176.572 177.584 -0.030 0.000 1.051 306 A CA 0.130 52.163 52.037 -0.006 0.000 0.690 306 A CB 0.988 20.045 19.000 0.095 0.000 1.281 306 A HN 1.091 nan 8.150 nan 0.000 0.402 307 C N 2.872 122.198 119.300 0.044 0.000 2.607 307 C HA 0.899 5.362 4.460 0.005 0.000 0.350 307 C C -1.798 173.309 174.990 0.195 0.000 1.101 307 C CA -0.635 58.390 59.018 0.012 0.000 1.282 307 C CB 0.013 27.764 27.740 0.019 0.000 1.825 307 C HN 1.366 nan 8.230 nan 0.000 0.460 308 Y N 2.950 123.289 120.300 0.066 0.000 2.624 308 Y HA 0.809 5.362 4.550 0.005 0.000 0.334 308 Y C -0.372 175.369 175.900 -0.265 0.000 1.155 308 Y CA -0.606 57.451 58.100 -0.072 0.000 1.046 308 Y CB 0.580 38.962 38.460 -0.129 0.000 1.316 308 Y HN 0.885 nan 8.280 nan 0.000 0.457 309 A N 1.570 124.045 122.820 -0.576 0.000 2.293 309 A HA 0.458 4.781 4.320 0.005 0.000 0.302 309 A C -0.782 176.673 177.584 -0.214 0.000 1.119 309 A CA -0.769 50.847 52.037 -0.700 0.000 0.823 309 A CB 0.441 18.684 19.000 -1.262 0.000 1.097 309 A HN 0.887 nan 8.150 nan 0.000 0.491 310 N N 1.700 120.328 118.700 -0.119 0.000 2.485 310 N HA 0.375 5.118 4.740 0.005 0.000 0.243 310 N C -2.020 173.506 175.510 0.026 0.000 0.987 310 N CA -1.844 51.201 53.050 -0.008 0.000 0.940 310 N CB 1.195 39.705 38.487 0.038 0.000 1.122 310 N HN 0.321 nan 8.380 nan 0.000 0.509 311 P HA 0.095 nan 4.420 nan 0.000 0.257 311 P C 0.376 177.742 177.300 0.111 0.000 1.281 311 P CA 0.152 63.306 63.100 0.089 0.000 0.826 311 P CB 0.436 32.163 31.700 0.046 0.000 1.237 312 S N 0.765 116.520 115.700 0.092 0.000 2.356 312 S HA -0.147 4.326 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 1.011 59.265 58.200 0.089 0.000 1.005 312 S CB -1.136 62.107 63.200 0.071 0.000 0.867 312 S HN 0.140 nan 8.310 nan 0.000 0.449 313 L N 2.057 123.382 121.223 0.170 0.000 2.012 313 L HA -0.039 4.304 4.340 0.005 0.000 0.210 313 L C 2.425 179.440 176.870 0.242 0.000 1.073 313 L CA 1.888 56.866 54.840 0.230 0.000 0.748 313 L CB -1.087 41.144 42.059 0.287 0.000 0.891 313 L HN 0.261 nan 8.230 nan 0.000 0.431 314 A N -1.058 121.915 122.820 0.254 0.000 1.908 314 A HA -0.313 4.011 4.320 0.005 0.000 0.218 314 A C 2.326 179.983 177.584 0.121 0.000 1.181 314 A CA 1.950 54.070 52.037 0.137 0.000 0.627 314 A CB -0.769 18.418 19.000 0.312 0.000 0.818 314 A HN 0.681 nan 8.150 nan 0.000 0.445 315 Q N -0.740 119.144 119.800 0.141 0.000 2.050 315 Q HA -0.259 4.084 4.340 0.005 0.000 0.202 315 Q C 2.047 178.078 176.000 0.051 0.000 0.980 315 Q CA 2.039 57.887 55.803 0.075 0.000 0.840 315 Q CB -0.170 28.586 28.738 0.030 0.000 0.898 315 Q HN 0.657 nan 8.270 nan 0.000 0.424 316 E N 0.428 120.666 120.200 0.063 0.000 2.028 316 E HA -0.183 4.171 4.350 0.005 0.000 0.191 316 E C 1.657 178.290 176.600 0.054 0.000 0.988 316 E CA 1.899 58.335 56.400 0.060 0.000 0.799 316 E CB 0.049 29.797 29.700 0.079 0.000 0.755 316 E HN 0.445 nan 8.360 nan 0.000 0.447 317 E N -0.532 119.703 120.200 0.059 0.000 2.075 317 E HA 0.035 4.388 4.350 0.005 0.000 0.190 317 E C 2.118 178.665 176.600 -0.089 0.000 0.969 317 E CA 0.477 56.904 56.400 0.045 0.000 0.815 317 E CB 0.034 29.867 29.700 0.222 0.000 0.776 317 E HN 0.259 nan 8.360 nan 0.000 0.457 318 L N -0.227 120.827 121.223 -0.282 0.000 2.418 318 L HA 0.082 4.426 4.340 0.005 0.000 0.218 318 L C 1.174 178.022 176.870 -0.036 0.000 1.125 318 L CA 0.532 55.209 54.840 -0.271 0.000 0.835 318 L CB 0.060 41.894 42.059 -0.375 0.000 0.953 318 L HN 0.348 nan 8.230 nan 0.000 0.454 319 G N -0.265 108.545 108.800 0.016 0.000 2.176 319 G HA2 -0.313 3.650 3.960 0.005 0.000 0.252 319 G HA3 -0.313 3.650 3.960 0.005 0.000 0.252 319 G C -0.401 174.573 174.900 0.123 0.000 1.024 319 G CA 0.327 45.461 45.100 0.057 0.000 0.755 319 G HN 0.445 nan 8.290 nan 0.000 0.507 320 W N 0.873 122.131 121.300 -0.070 0.000 2.736 320 W HA 0.694 5.357 4.660 0.006 0.000 0.335 320 W C 0.165 176.667 176.519 -0.028 0.000 1.059 320 W CA -0.107 57.211 57.345 -0.045 0.000 1.226 320 W CB 1.876 31.302 29.460 -0.058 0.000 1.416 320 W HN 0.679 nan 8.180 nan 0.000 0.505 321 T N 2.186 116.102 114.554 -1.065 0.000 2.916 321 T HA 0.722 5.075 4.350 0.005 0.000 0.305 321 T C -0.692 173.104 174.700 -1.506 0.000 1.119 321 T CA -0.883 60.521 62.100 -1.159 0.000 1.008 321 T CB 1.246 69.827 68.868 -0.479 0.000 1.129 321 T HN 0.950 nan 8.240 nan 0.000 0.480 322 A N 1.206 123.313 122.820 -1.187 0.000 2.409 322 A HA 0.691 5.014 4.320 0.005 0.000 0.267 322 A C 1.349 178.740 177.584 -0.322 0.000 1.127 322 A CA -0.152 51.537 52.037 -0.580 0.000 0.795 322 A CB -0.204 18.678 19.000 -0.197 0.000 1.061 322 A HN 1.493 nan 8.150 nan 0.000 0.502 323 A N 3.079 125.763 122.820 -0.227 0.000 2.169 323 A HA 0.407 4.731 4.320 0.005 0.000 0.210 323 A C 0.572 178.097 177.584 -0.098 0.000 1.168 323 A CA 0.228 52.171 52.037 -0.156 0.000 0.813 323 A CB -0.071 18.842 19.000 -0.144 0.000 0.861 323 A HN 0.704 nan 8.150 nan 0.000 0.481 324 L N 0.355 121.531 121.223 -0.078 0.000 2.295 324 L HA 0.585 4.929 4.340 0.005 0.000 0.285 324 L C 0.855 177.749 176.870 0.041 0.000 1.035 324 L CA -0.706 54.105 54.840 -0.048 0.000 0.806 324 L CB 1.400 43.361 42.059 -0.163 0.000 1.214 324 L HN 0.238 nan 8.230 nan 0.000 0.426 325 G N 1.159 109.984 108.800 0.042 0.000 2.532 325 G HA2 0.316 4.279 3.960 0.005 0.000 0.291 325 G HA3 0.316 4.279 3.960 0.005 0.000 0.291 325 G C 0.590 175.532 174.900 0.070 0.000 1.349 325 G CA -0.652 44.492 45.100 0.073 0.000 1.038 325 G HN 0.545 nan 8.290 nan 0.000 0.518 326 L N -0.348 120.888 121.223 0.023 0.000 1.990 326 L HA -0.119 4.225 4.340 0.005 0.000 0.213 326 L C 2.227 179.045 176.870 -0.086 0.000 1.072 326 L CA 2.509 57.279 54.840 -0.118 0.000 0.755 326 L CB -0.564 41.236 42.059 -0.432 0.000 0.889 326 L HN 0.489 nan 8.230 nan 0.000 0.432 327 D N -0.852 119.512 120.400 -0.059 0.000 2.123 327 D HA -0.218 4.425 4.640 0.005 0.000 0.196 327 D C 2.303 178.610 176.300 0.011 0.000 0.992 327 D CA 1.221 55.198 54.000 -0.038 0.000 0.833 327 D CB -0.168 40.616 40.800 -0.028 0.000 0.954 327 D HN 0.194 nan 8.370 nan 0.000 0.455 328 R N 0.516 121.040 120.500 0.041 0.000 2.081 328 R HA 0.018 4.361 4.340 0.005 0.000 0.235 328 R C 2.278 178.684 176.300 0.176 0.000 1.131 328 R CA 1.052 57.205 56.100 0.088 0.000 0.960 328 R CB -0.614 29.721 30.300 0.058 0.000 0.856 328 R HN 0.175 nan 8.270 nan 0.000 0.436 329 M N -1.017 118.694 119.600 0.184 0.000 2.080 329 M HA -0.248 4.235 4.480 0.005 0.000 0.260 329 M C 2.375 178.696 176.300 0.035 0.000 1.068 329 M CA 1.935 57.306 55.300 0.118 0.000 1.109 329 M CB -0.303 32.329 32.600 0.053 0.000 1.342 329 M HN 0.230 nan 8.290 nan 0.000 0.405 330 C N -0.147 119.162 119.300 0.015 0.000 2.446 330 C HA -0.116 4.348 4.460 0.005 0.000 0.277 330 C C 2.618 177.666 174.990 0.096 0.000 1.275 330 C CA 0.974 60.001 59.018 0.015 0.000 1.727 330 C CB -1.079 26.629 27.740 -0.054 0.000 2.010 330 C HN 0.602 nan 8.230 nan 0.000 0.486 331 E N 1.230 121.487 120.200 0.096 0.000 2.051 331 E HA -0.242 4.111 4.350 0.005 0.000 0.192 331 E C 1.323 178.031 176.600 0.181 0.000 0.991 331 E CA 1.665 58.151 56.400 0.144 0.000 0.799 331 E CB -0.161 29.598 29.700 0.099 0.000 0.748 331 E HN 0.526 nan 8.360 nan 0.000 0.449 332 D N 0.619 121.116 120.400 0.161 0.000 2.144 332 D HA -0.146 4.497 4.640 0.005 0.000 0.200 332 D C 2.013 178.410 176.300 0.161 0.000 0.978 332 D CA 0.627 54.728 54.000 0.168 0.000 0.833 332 D CB -0.296 40.653 40.800 0.249 0.000 0.961 332 D HN 0.212 nan 8.370 nan 0.000 0.470 333 L N 0.321 121.624 121.223 0.134 0.000 2.017 333 L HA -0.083 4.261 4.340 0.005 0.000 0.208 333 L C 2.101 179.097 176.870 0.210 0.000 1.073 333 L CA 1.603 56.540 54.840 0.161 0.000 0.745 333 L CB -0.741 41.378 42.059 0.100 0.000 0.894 333 L HN 0.239 nan 8.230 nan 0.000 0.432 334 W N 0.927 122.246 121.300 0.031 0.000 2.335 334 W HA -0.288 4.375 4.660 0.005 0.000 0.311 334 W C 2.626 179.149 176.519 0.007 0.000 1.213 334 W CA 1.901 59.245 57.345 -0.002 0.000 1.274 334 W CB -0.180 29.268 29.460 -0.020 0.000 1.148 334 W HN 0.254 nan 8.180 nan 0.000 0.498 335 R N 0.490 120.948 120.500 -0.070 0.000 2.096 335 R HA -0.274 4.069 4.340 0.005 0.000 0.240 335 R C 2.439 178.635 176.300 -0.173 0.000 1.139 335 R CA 2.421 58.426 56.100 -0.158 0.000 0.952 335 R CB -1.553 28.766 30.300 0.030 0.000 0.854 335 R HN 0.460 nan 8.270 nan 0.000 0.436 336 W N 1.527 122.712 121.300 -0.193 0.000 2.333 336 W HA -0.290 4.373 4.660 0.005 0.000 0.316 336 W C 1.832 178.166 176.519 -0.307 0.000 1.215 336 W CA 1.758 58.985 57.345 -0.197 0.000 1.278 336 W CB -0.366 29.023 29.460 -0.119 0.000 1.154 336 W HN 0.246 nan 8.180 nan 0.000 0.486 337 Q N 1.377 120.813 119.800 -0.606 0.000 2.084 337 Q HA -0.257 4.086 4.340 0.005 0.000 0.202 337 Q C 2.435 177.934 176.000 -0.835 0.000 0.978 337 Q CA 2.802 58.135 55.803 -0.784 0.000 0.844 337 Q CB -0.724 27.746 28.738 -0.447 0.000 0.898 337 Q HN 0.334 nan 8.270 nan 0.000 0.426 338 K N -0.388 119.391 120.400 -1.036 0.000 2.025 338 K HA -0.168 4.155 4.320 0.005 0.000 0.207 338 K C 1.929 178.189 176.600 -0.567 0.000 1.049 338 K CA 1.579 57.288 56.287 -0.963 0.000 0.933 338 K CB -0.062 31.669 32.500 -1.282 0.000 0.714 338 K HN 0.367 nan 8.250 nan 0.000 0.438 339 Q N -0.057 119.450 119.800 -0.489 0.000 2.369 339 Q HA 0.011 4.355 4.340 0.005 0.000 0.206 339 Q C -0.125 175.651 176.000 -0.373 0.000 0.963 339 Q CA 0.575 56.183 55.803 -0.326 0.000 0.894 339 Q CB 0.229 28.851 28.738 -0.193 0.000 0.965 339 Q HN 0.325 nan 8.270 nan 0.000 0.475 340 N N 0.442 118.790 118.700 -0.587 0.000 2.752 340 N HA 0.139 4.882 4.740 0.005 0.000 0.260 340 N C -2.446 172.639 175.510 -0.708 0.000 1.562 340 N CA -0.930 51.708 53.050 -0.687 0.000 0.788 340 N CB 1.433 39.258 38.487 -1.102 0.000 1.192 340 N HN -0.027 nan 8.380 nan 0.000 0.503 341 P HA -0.102 nan 4.420 nan 0.000 0.221 341 P C 0.863 177.944 177.300 -0.365 0.000 1.145 341 P CA 1.369 64.229 63.100 -0.400 0.000 0.795 341 P CB 0.210 31.745 31.700 -0.276 0.000 0.775 342 S N -2.529 112.948 115.700 -0.370 0.000 2.711 342 S HA 0.562 5.035 4.470 0.005 0.000 0.247 342 S C 0.965 175.339 174.600 -0.376 0.000 1.079 342 S CA -0.107 57.906 58.200 -0.311 0.000 1.050 342 S CB -0.464 62.602 63.200 -0.223 0.000 0.885 342 S HN 0.375 nan 8.310 nan 0.000 0.498 343 G N 2.038 110.508 108.800 -0.549 0.000 2.552 343 G HA2 -0.322 3.641 3.960 0.005 0.000 0.265 343 G HA3 -0.322 3.641 3.960 0.005 0.000 0.265 343 G C 0.155 174.757 174.900 -0.497 0.000 1.234 343 G CA 0.359 45.110 45.100 -0.582 0.000 0.944 343 G HN 0.383 nan 8.290 nan 0.000 0.568 344 F N 2.217 122.054 119.950 -0.189 0.000 2.456 344 F HA 0.417 4.947 4.527 0.005 0.000 0.298 344 F C 1.989 177.420 175.800 -0.615 0.000 1.104 344 F CA 1.979 59.831 58.000 -0.246 0.000 1.435 344 F CB -0.046 38.894 39.000 -0.101 0.000 1.078 344 F HN 1.102 nan 8.300 nan 0.000 0.546 345 G N -1.883 106.448 108.800 -0.783 0.000 2.321 345 G HA2 0.513 4.476 3.960 0.005 0.000 0.296 345 G HA3 0.513 4.476 3.960 0.005 0.000 0.296 345 G C -1.132 173.492 174.900 -0.460 0.000 1.287 345 G CA -0.106 44.598 45.100 -0.660 0.000 0.846 345 G HN 0.254 nan 8.290 nan 0.000 0.508 346 T N 0.000 114.517 114.554 -0.061 0.000 3.816 346 T HA 0.000 4.353 4.350 0.005 0.000 0.228 346 T CA 0.000 62.135 62.100 0.059 0.000 1.349 346 T CB 0.000 68.865 68.868 -0.006 0.000 0.612 346 T HN 0.000 nan 8.240 nan 0.000 0.658