REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1i3m_1_A 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 SGFGTQA 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 0.000 177.610 177.584 0.043 0.000 1.274 2 A CA 0.000 52.053 52.037 0.027 0.000 0.836 2 A CB 0.000 19.010 19.000 0.017 0.000 0.831 3 E N 1.933 122.166 120.200 0.054 0.000 2.283 3 E HA 0.362 4.708 4.350 -0.007 0.000 0.278 3 E C -0.470 176.201 176.600 0.118 0.000 1.027 3 E CA -0.567 55.877 56.400 0.074 0.000 0.843 3 E CB 0.888 30.635 29.700 0.078 0.000 1.062 3 E HN 0.219 nan 8.360 nan 0.000 0.401 4 K N 1.138 121.618 120.400 0.134 0.000 2.102 4 K HA 0.361 4.677 4.320 -0.007 0.000 0.244 4 K C -0.320 176.457 176.600 0.294 0.000 1.021 4 K CA -0.553 55.854 56.287 0.199 0.000 0.913 4 K CB 0.908 33.501 32.500 0.155 0.000 1.062 4 K HN 0.192 nan 8.250 nan 0.000 0.485 5 V N 2.156 122.187 119.914 0.196 0.000 2.444 5 V HA 0.178 4.294 4.120 -0.007 0.000 0.294 5 V C -0.576 175.436 176.094 -0.136 0.000 1.022 5 V CA -1.046 61.288 62.300 0.057 0.000 0.850 5 V CB 1.555 33.390 31.823 0.020 0.000 0.992 5 V HN 0.522 nan 8.190 nan 0.000 0.426 6 L N 7.013 127.933 121.223 -0.504 0.000 2.305 6 L HA 0.604 4.940 4.340 -0.007 0.000 0.281 6 L C -0.373 176.301 176.870 -0.328 0.000 1.085 6 L CA 0.426 54.801 54.840 -0.776 0.000 0.813 6 L CB 1.444 42.593 42.059 -1.517 0.000 1.157 6 L HN 0.436 nan 8.230 nan 0.000 0.436 7 V N 4.449 124.248 119.914 -0.191 0.000 2.325 7 V HA 0.356 4.472 4.120 -0.007 0.000 0.280 7 V C 0.282 176.404 176.094 0.046 0.000 1.016 7 V CA -0.324 61.971 62.300 -0.007 0.000 0.818 7 V CB 1.132 33.000 31.823 0.074 0.000 1.019 7 V HN 0.923 nan 8.190 nan 0.000 0.434 8 T N 1.158 115.781 114.554 0.115 0.000 2.910 8 T HA 0.533 4.878 4.350 -0.007 0.000 0.293 8 T C 1.163 176.004 174.700 0.236 0.000 1.015 8 T CA 0.511 62.709 62.100 0.163 0.000 1.094 8 T CB 1.386 70.423 68.868 0.282 0.000 0.968 8 T HN 1.829 nan 8.240 nan 0.000 0.521 9 G N 1.672 110.563 108.800 0.152 0.000 2.225 9 G HA2 -0.202 3.754 3.960 -0.007 0.000 0.267 9 G HA3 -0.202 3.754 3.960 -0.007 0.000 0.267 9 G C 1.007 175.951 174.900 0.073 0.000 1.024 9 G CA 0.288 45.465 45.100 0.128 0.000 0.784 9 G HN 1.496 nan 8.290 nan 0.000 0.507 10 G N -0.466 108.376 108.800 0.070 0.000 2.625 10 G HA2 0.280 4.236 3.960 -0.007 0.000 0.214 10 G HA3 0.280 4.236 3.960 -0.007 0.000 0.214 10 G C 1.517 176.363 174.900 -0.089 0.000 1.132 10 G CA 1.641 46.732 45.100 -0.015 0.000 0.782 10 G HN 1.544 nan 8.290 nan 0.000 0.538 11 A N -0.009 122.768 122.820 -0.072 0.000 2.238 11 A HA 0.576 4.892 4.320 -0.007 0.000 0.210 11 A C 1.639 179.179 177.584 -0.074 0.000 1.179 11 A CA 0.741 52.703 52.037 -0.125 0.000 0.827 11 A CB -0.056 18.829 19.000 -0.192 0.000 0.856 11 A HN 0.461 nan 8.150 nan 0.000 0.488 12 G N -1.900 106.867 108.800 -0.055 0.000 2.516 12 G HA2 0.243 4.199 3.960 -0.007 0.000 0.276 12 G HA3 0.243 4.199 3.960 -0.007 0.000 0.276 12 G C 0.745 175.675 174.900 0.049 0.000 1.390 12 G CA 0.151 45.263 45.100 0.021 0.000 1.050 12 G HN 0.179 nan 8.290 nan 0.000 0.519 13 Y N -0.057 120.213 120.300 -0.051 0.000 2.036 13 Y HA -0.136 4.410 4.550 -0.007 0.000 0.273 13 Y C 2.697 178.550 175.900 -0.080 0.000 1.135 13 Y CA 1.853 59.930 58.100 -0.038 0.000 1.106 13 Y CB -0.577 37.858 38.460 -0.042 0.000 0.976 13 Y HN 0.264 nan 8.280 nan 0.000 0.483 14 I N -0.141 120.177 120.570 -0.420 0.000 2.315 14 I HA -0.168 3.998 4.170 -0.007 0.000 0.248 14 I C 2.681 178.272 176.117 -0.876 0.000 1.117 14 I CA 1.210 62.097 61.300 -0.689 0.000 1.404 14 I CB -1.102 36.539 38.000 -0.598 0.000 1.071 14 I HN 0.339 nan 8.210 nan 0.000 0.419 15 G N 1.118 109.249 108.800 -1.115 0.000 2.446 15 G HA2 -0.304 3.652 3.960 -0.007 0.000 0.217 15 G HA3 -0.304 3.652 3.960 -0.007 0.000 0.217 15 G C 1.838 176.438 174.900 -0.499 0.000 1.168 15 G CA 1.261 45.659 45.100 -1.171 0.000 0.771 15 G HN 0.510 nan 8.290 nan 0.000 0.551 16 S N 0.392 115.908 115.700 -0.306 0.000 2.368 16 S HA -0.176 4.290 4.470 -0.007 0.000 0.225 16 S C 2.051 176.491 174.600 -0.266 0.000 1.030 16 S CA 1.736 59.792 58.200 -0.241 0.000 0.999 16 S CB -0.719 62.357 63.200 -0.206 0.000 0.844 16 S HN 0.530 nan 8.310 nan 0.000 0.459 17 H N 1.540 120.459 119.070 -0.252 0.000 2.387 17 H HA 0.050 4.602 4.556 -0.007 0.000 0.299 17 H C 2.409 177.636 175.328 -0.169 0.000 1.090 17 H CA 1.938 57.874 56.048 -0.187 0.000 1.332 17 H CB -0.648 28.994 29.762 -0.201 0.000 1.386 17 H HN 0.444 nan 8.280 nan 0.000 0.516 18 T N -0.344 114.118 114.554 -0.154 0.000 2.857 18 T HA -0.105 4.241 4.350 -0.007 0.000 0.266 18 T C 2.292 176.955 174.700 -0.061 0.000 1.048 18 T CA 1.096 63.126 62.100 -0.117 0.000 1.139 18 T CB -0.372 68.387 68.868 -0.182 0.000 0.874 18 T HN 0.090 nan 8.240 nan 0.000 0.455 19 V N 1.771 121.628 119.914 -0.095 0.000 2.332 19 V HA -0.141 3.975 4.120 -0.007 0.000 0.248 19 V C 2.376 178.444 176.094 -0.045 0.000 1.055 19 V CA 1.435 63.702 62.300 -0.056 0.000 1.038 19 V CB -0.699 31.079 31.823 -0.074 0.000 0.651 19 V HN 0.402 nan 8.190 nan 0.000 0.450 20 L N -0.136 121.037 121.223 -0.083 0.000 2.012 20 L HA -0.188 4.148 4.340 -0.007 0.000 0.210 20 L C 2.760 179.631 176.870 0.003 0.000 1.073 20 L CA 1.846 56.641 54.840 -0.075 0.000 0.748 20 L CB -0.422 41.539 42.059 -0.163 0.000 0.891 20 L HN 0.298 nan 8.230 nan 0.000 0.431 21 E N 0.065 120.284 120.200 0.033 0.000 2.110 21 E HA -0.232 4.114 4.350 -0.007 0.000 0.193 21 E C 2.305 178.965 176.600 0.101 0.000 0.988 21 E CA 1.453 57.901 56.400 0.080 0.000 0.804 21 E CB -0.405 29.352 29.700 0.096 0.000 0.745 21 E HN 0.569 nan 8.360 nan 0.000 0.458 22 L N 0.398 121.663 121.223 0.070 0.000 2.017 22 L HA -0.184 4.152 4.340 -0.007 0.000 0.208 22 L C 2.657 179.641 176.870 0.189 0.000 1.073 22 L CA 0.905 55.813 54.840 0.114 0.000 0.745 22 L CB -0.498 41.577 42.059 0.026 0.000 0.894 22 L HN 0.098 nan 8.230 nan 0.000 0.432 23 L N -0.519 120.766 121.223 0.103 0.000 2.012 23 L HA -0.247 4.089 4.340 -0.007 0.000 0.210 23 L C 2.599 179.522 176.870 0.087 0.000 1.073 23 L CA 1.468 56.359 54.840 0.085 0.000 0.748 23 L CB -0.558 41.522 42.059 0.036 0.000 0.891 23 L HN 0.315 nan 8.230 nan 0.000 0.431 24 E N -0.039 120.211 120.200 0.084 0.000 2.153 24 E HA -0.168 4.178 4.350 -0.007 0.000 0.194 24 E C 1.902 178.561 176.600 0.098 0.000 0.988 24 E CA 1.047 57.495 56.400 0.080 0.000 0.811 24 E CB -0.109 29.640 29.700 0.082 0.000 0.746 24 E HN 0.486 nan 8.360 nan 0.000 0.466 25 A N 0.250 123.163 122.820 0.155 0.000 2.276 25 A HA 0.290 4.605 4.320 -0.007 0.000 0.212 25 A C 1.537 179.172 177.584 0.085 0.000 1.230 25 A CA 0.722 52.863 52.037 0.173 0.000 0.844 25 A CB -0.288 18.901 19.000 0.315 0.000 0.860 25 A HN 0.315 nan 8.150 nan 0.000 0.486 26 G N -2.260 106.581 108.800 0.067 0.000 2.141 26 G HA2 -0.294 3.662 3.960 -0.007 0.000 0.242 26 G HA3 -0.294 3.662 3.960 -0.007 0.000 0.242 26 G C 0.016 174.876 174.900 -0.066 0.000 0.982 26 G CA 0.399 45.482 45.100 -0.029 0.000 0.662 26 G HN 0.470 nan 8.290 nan 0.000 0.527 27 Y N -0.918 119.403 120.300 0.036 0.000 2.392 27 Y HA 0.694 5.240 4.550 -0.008 0.000 0.323 27 Y C 1.101 177.021 175.900 0.033 0.000 1.291 27 Y CA -0.716 57.407 58.100 0.039 0.000 1.345 27 Y CB 0.947 39.435 38.460 0.046 0.000 1.320 27 Y HN 0.043 nan 8.280 nan 0.000 0.518 28 L N 4.097 125.444 121.223 0.207 0.000 2.366 28 L HA 0.408 4.744 4.340 -0.007 0.000 0.266 28 L C -2.678 174.253 176.870 0.102 0.000 1.010 28 L CA -1.985 52.927 54.840 0.120 0.000 0.879 28 L CB 1.034 43.146 42.059 0.089 0.000 1.228 28 L HN 0.285 nan 8.230 nan 0.000 0.439 29 P HA 0.311 nan 4.420 nan 0.000 0.282 29 P C -0.773 176.515 177.300 -0.020 0.000 1.259 29 P CA -0.461 62.653 63.100 0.025 0.000 0.826 29 P CB 2.189 33.901 31.700 0.018 0.000 1.064 30 V N 2.504 122.371 119.914 -0.078 0.000 2.443 30 V HA 0.259 4.374 4.120 -0.007 0.000 0.293 30 V C -0.017 175.999 176.094 -0.129 0.000 1.021 30 V CA -0.631 61.575 62.300 -0.156 0.000 0.848 30 V CB 1.988 33.607 31.823 -0.339 0.000 0.998 30 V HN 0.224 nan 8.190 nan 0.000 0.424 31 V N 6.570 126.459 119.914 -0.043 0.000 2.483 31 V HA 0.616 4.732 4.120 -0.007 0.000 0.295 31 V C -0.124 175.909 176.094 -0.102 0.000 1.035 31 V CA -0.576 61.731 62.300 0.013 0.000 0.896 31 V CB 1.757 33.694 31.823 0.190 0.000 0.986 31 V HN 0.818 nan 8.190 nan 0.000 0.447 32 I N 0.348 120.847 120.570 -0.118 0.000 2.646 32 I HA 0.874 5.040 4.170 -0.007 0.000 0.299 32 I C -1.083 174.977 176.117 -0.094 0.000 1.036 32 I CA -0.341 60.811 61.300 -0.247 0.000 1.074 32 I CB 2.453 40.339 38.000 -0.190 0.000 1.258 32 I HN 0.567 nan 8.210 nan 0.000 0.430 33 D N 3.088 123.393 120.400 -0.158 0.000 2.685 33 D HA 0.128 4.764 4.640 -0.007 0.000 0.236 33 D C -0.961 175.228 176.300 -0.185 0.000 1.233 33 D CA -0.321 53.616 54.000 -0.104 0.000 0.760 33 D CB 2.002 42.745 40.800 -0.094 0.000 1.410 33 D HN 0.837 nan 8.370 nan 0.000 0.439 34 N N 1.807 120.451 118.700 -0.093 0.000 2.187 34 N HA 0.068 4.804 4.740 -0.007 0.000 0.212 34 N C 0.451 176.095 175.510 0.223 0.000 1.152 34 N CA -0.131 52.961 53.050 0.069 0.000 0.872 34 N CB -0.352 38.201 38.487 0.110 0.000 1.025 34 N HN 0.531 nan 8.380 nan 0.000 0.514 35 F N -0.969 119.075 119.950 0.156 0.000 2.953 35 F HA -0.288 4.235 4.527 -0.007 0.000 0.292 35 F C 1.567 177.430 175.800 0.106 0.000 0.747 35 F CA 0.785 58.852 58.000 0.112 0.000 1.222 35 F CB -2.353 36.685 39.000 0.064 0.000 1.457 35 F HN 0.348 nan 8.300 nan 0.000 0.383 36 H N 0.662 119.822 119.070 0.150 0.000 2.387 36 H HA -0.079 4.473 4.556 -0.007 0.000 0.299 36 H C 1.568 176.964 175.328 0.114 0.000 1.099 36 H CA 2.457 58.573 56.048 0.112 0.000 1.315 36 H CB 0.108 29.908 29.762 0.063 0.000 1.380 36 H HN 0.295 nan 8.280 nan 0.000 0.513 37 N N -0.144 118.597 118.700 0.069 0.000 2.598 37 N HA 0.336 5.072 4.740 -0.007 0.000 0.295 37 N C -1.848 173.739 175.510 0.127 0.000 1.729 37 N CA 0.420 53.488 53.050 0.029 0.000 0.877 37 N CB 0.809 39.335 38.487 0.065 0.000 1.405 37 N HN 0.453 nan 8.380 nan 0.000 0.491 38 A N 0.201 123.130 122.820 0.182 0.000 2.486 38 A HA 0.548 4.864 4.320 -0.007 0.000 0.300 38 A C -1.578 176.239 177.584 0.388 0.000 1.048 38 A CA -0.664 51.518 52.037 0.242 0.000 0.696 38 A CB 0.672 19.737 19.000 0.107 0.000 1.278 38 A HN 0.264 nan 8.150 nan 0.000 0.405 39 F N 2.146 122.216 119.950 0.200 0.000 2.410 39 F HA 0.543 5.066 4.527 -0.007 0.000 0.348 39 F C 0.824 176.691 175.800 0.112 0.000 1.106 39 F CA -0.106 57.985 58.000 0.151 0.000 1.163 39 F CB 0.778 39.874 39.000 0.162 0.000 1.129 39 F HN 0.639 nan 8.300 nan 0.000 0.516 40 R N 3.704 123.876 120.500 -0.547 0.000 2.438 40 R HA 0.366 4.702 4.340 -0.007 0.000 0.287 40 R C 0.574 176.587 176.300 -0.478 0.000 1.077 40 R CA 0.046 55.825 56.100 -0.535 0.000 1.034 40 R CB 0.654 30.496 30.300 -0.762 0.000 0.993 40 R HN 0.887 nan 8.270 nan 0.000 0.459 41 G N 0.388 109.083 108.800 -0.176 0.000 2.563 41 G HA2 0.232 4.187 3.960 -0.007 0.000 0.283 41 G HA3 0.232 4.187 3.960 -0.007 0.000 0.283 41 G C 0.901 175.743 174.900 -0.096 0.000 1.309 41 G CA -0.361 44.708 45.100 -0.051 0.000 1.022 41 G HN 0.670 nan 8.290 nan 0.000 0.501 42 G N -1.066 107.718 108.800 -0.026 0.000 2.443 42 G HA2 0.293 4.249 3.960 -0.007 0.000 0.219 42 G HA3 0.293 4.249 3.960 -0.007 0.000 0.219 42 G C 0.901 175.772 174.900 -0.048 0.000 1.131 42 G CA 1.246 46.326 45.100 -0.034 0.000 0.775 42 G HN 0.906 nan 8.290 nan 0.000 0.547 43 G N -0.341 108.432 108.800 -0.045 0.000 2.736 43 G HA2 0.376 4.332 3.960 -0.007 0.000 0.229 43 G HA3 0.376 4.332 3.960 -0.007 0.000 0.229 43 G C 1.481 176.359 174.900 -0.037 0.000 1.380 43 G CA 0.856 45.937 45.100 -0.033 0.000 1.040 43 G HN 0.376 nan 8.290 nan 0.000 0.568 44 S N -1.121 114.582 115.700 0.005 0.000 2.383 44 S HA 0.059 4.525 4.470 -0.007 0.000 0.227 44 S C 1.225 175.859 174.600 0.056 0.000 1.026 44 S CA 0.289 58.531 58.200 0.070 0.000 0.981 44 S CB -0.623 62.651 63.200 0.124 0.000 0.818 44 S HN 0.291 nan 8.310 nan 0.000 0.472 45 L N 2.497 123.682 121.223 -0.064 0.000 2.439 45 L HA 0.362 4.698 4.340 -0.007 0.000 0.269 45 L C -2.382 174.345 176.870 -0.239 0.000 1.179 45 L CA -2.243 52.428 54.840 -0.280 0.000 0.828 45 L CB -0.046 41.869 42.059 -0.240 0.000 1.106 45 L HN 0.046 nan 8.230 nan 0.000 0.467 46 P HA -0.001 nan 4.420 nan 0.000 0.269 46 P C 0.224 177.395 177.300 -0.214 0.000 1.209 46 P CA -0.126 62.896 63.100 -0.129 0.000 0.776 46 P CB 0.755 32.291 31.700 -0.274 0.000 0.876 47 E N 2.503 122.609 120.200 -0.157 0.000 2.097 47 E HA -0.225 4.121 4.350 -0.007 0.000 0.196 47 E C 1.749 178.009 176.600 -0.567 0.000 1.000 47 E CA 2.410 58.645 56.400 -0.274 0.000 0.804 47 E CB -0.792 28.831 29.700 -0.129 0.000 0.740 47 E HN 0.446 nan 8.360 nan 0.000 0.454 48 S N 0.127 115.307 115.700 -0.867 0.000 2.365 48 S HA -0.208 4.258 4.470 -0.007 0.000 0.225 48 S C 2.102 176.485 174.600 -0.361 0.000 1.039 48 S CA 1.612 59.379 58.200 -0.722 0.000 1.033 48 S CB -0.770 62.152 63.200 -0.462 0.000 0.887 48 S HN 0.373 nan 8.310 nan 0.000 0.447 49 L N 0.752 121.783 121.223 -0.321 0.000 2.240 49 L HA 0.115 4.451 4.340 -0.007 0.000 0.211 49 L C 3.087 179.840 176.870 -0.195 0.000 1.106 49 L CA 0.957 55.649 54.840 -0.248 0.000 0.793 49 L CB -0.525 41.365 42.059 -0.282 0.000 0.927 49 L HN 0.347 nan 8.230 nan 0.000 0.446 50 R N 0.822 121.203 120.500 -0.199 0.000 2.075 50 R HA -0.125 4.211 4.340 -0.007 0.000 0.232 50 R C 2.418 178.658 176.300 -0.099 0.000 1.126 50 R CA 1.243 57.266 56.100 -0.128 0.000 0.963 50 R CB 0.015 30.251 30.300 -0.107 0.000 0.858 50 R HN 0.308 nan 8.270 nan 0.000 0.435 51 R N -0.294 120.137 120.500 -0.114 0.000 2.092 51 R HA -0.048 4.288 4.340 -0.007 0.000 0.231 51 R C 2.267 178.507 176.300 -0.100 0.000 1.119 51 R CA 1.235 57.294 56.100 -0.069 0.000 0.970 51 R CB -0.205 30.090 30.300 -0.008 0.000 0.864 51 R HN 0.092 nan 8.270 nan 0.000 0.440 52 V N 1.193 121.019 119.914 -0.146 0.000 2.407 52 V HA -0.265 3.850 4.120 -0.007 0.000 0.248 52 V C 2.386 178.415 176.094 -0.108 0.000 1.055 52 V CA 1.682 63.884 62.300 -0.163 0.000 1.049 52 V CB -0.461 31.254 31.823 -0.181 0.000 0.662 52 V HN 0.355 nan 8.190 nan 0.000 0.455 53 Q N -0.380 119.369 119.800 -0.085 0.000 2.084 53 Q HA -0.283 4.052 4.340 -0.007 0.000 0.202 53 Q C 2.330 178.307 176.000 -0.038 0.000 0.978 53 Q CA 2.224 57.996 55.803 -0.052 0.000 0.844 53 Q CB -0.056 28.656 28.738 -0.044 0.000 0.898 53 Q HN 0.726 nan 8.270 nan 0.000 0.426 54 E N -0.053 120.124 120.200 -0.040 0.000 2.031 54 E HA -0.190 4.156 4.350 -0.007 0.000 0.193 54 E C 1.979 178.566 176.600 -0.022 0.000 0.994 54 E CA 1.052 57.439 56.400 -0.022 0.000 0.800 54 E CB -0.063 29.629 29.700 -0.013 0.000 0.752 54 E HN 0.317 nan 8.360 nan 0.000 0.447 55 L N 0.196 121.392 121.223 -0.044 0.000 2.042 55 L HA -0.208 4.128 4.340 -0.007 0.000 0.210 55 L C 2.771 179.624 176.870 -0.029 0.000 1.076 55 L CA 1.848 56.660 54.840 -0.047 0.000 0.749 55 L CB -0.659 41.315 42.059 -0.142 0.000 0.893 55 L HN 0.392 nan 8.230 nan 0.000 0.432 56 T N -4.272 110.259 114.554 -0.039 0.000 3.051 56 T HA 0.169 4.515 4.350 -0.007 0.000 0.255 56 T C 1.485 176.185 174.700 -0.000 0.000 1.085 56 T CA 0.495 62.586 62.100 -0.014 0.000 1.109 56 T CB 0.364 69.221 68.868 -0.019 0.000 0.921 56 T HN 0.462 nan 8.240 nan 0.000 0.488 57 G N 1.764 110.562 108.800 -0.004 0.000 2.160 57 G HA2 -0.239 3.717 3.960 -0.007 0.000 0.251 57 G HA3 -0.239 3.717 3.960 -0.007 0.000 0.251 57 G C -0.007 174.897 174.900 0.006 0.000 1.008 57 G CA 0.033 45.134 45.100 0.003 0.000 0.724 57 G HN 0.729 nan 8.290 nan 0.000 0.514 58 R N 0.005 120.506 120.500 0.003 0.000 2.740 58 R HA 0.611 4.947 4.340 -0.007 0.000 0.282 58 R C 0.407 176.711 176.300 0.007 0.000 0.969 58 R CA -0.091 56.015 56.100 0.010 0.000 0.918 58 R CB 1.673 31.983 30.300 0.016 0.000 1.175 58 R HN 0.433 nan 8.270 nan 0.000 0.464 59 S N 0.462 116.172 115.700 0.017 0.000 2.580 59 S HA 0.307 4.773 4.470 -0.007 0.000 0.274 59 S C 0.182 174.797 174.600 0.025 0.000 1.329 59 S CA -0.748 57.464 58.200 0.020 0.000 1.036 59 S CB 1.328 64.546 63.200 0.030 0.000 0.919 59 S HN 0.259 nan 8.310 nan 0.000 0.515 60 V N 2.532 122.461 119.914 0.025 0.000 2.370 60 V HA 0.357 4.473 4.120 -0.007 0.000 0.283 60 V C 0.250 176.393 176.094 0.081 0.000 1.023 60 V CA -0.607 61.714 62.300 0.036 0.000 0.857 60 V CB 1.135 32.961 31.823 0.005 0.000 0.985 60 V HN 1.008 nan 8.190 nan 0.000 0.443 61 E N 4.071 124.321 120.200 0.084 0.000 2.152 61 E HA 0.427 4.773 4.350 -0.007 0.000 0.285 61 E C -1.381 175.310 176.600 0.153 0.000 1.043 61 E CA -0.247 56.215 56.400 0.103 0.000 0.839 61 E CB 0.731 30.467 29.700 0.059 0.000 1.069 61 E HN 0.517 nan 8.360 nan 0.000 0.399 62 F N 3.018 122.975 119.950 0.011 0.000 2.588 62 F HA 0.411 4.935 4.527 -0.006 0.000 0.310 62 F C -1.238 174.584 175.800 0.037 0.000 1.082 62 F CA -0.594 57.408 58.000 0.004 0.000 0.929 62 F CB 1.712 40.711 39.000 -0.001 0.000 1.254 62 F HN 0.326 nan 8.300 nan 0.000 0.455 63 E N 3.679 123.287 120.200 -0.985 0.000 2.263 63 E HA 0.141 4.487 4.350 -0.007 0.000 0.268 63 E C -1.576 174.415 176.600 -1.015 0.000 0.884 63 E CA -0.900 55.102 56.400 -0.663 0.000 0.766 63 E CB 2.348 31.912 29.700 -0.226 0.000 1.196 63 E HN 0.649 nan 8.360 nan 0.000 0.416 64 E N 4.947 124.840 120.200 -0.512 0.000 2.257 64 E HA 0.301 4.647 4.350 -0.007 0.000 0.278 64 E C -0.884 175.653 176.600 -0.104 0.000 1.049 64 E CA 0.111 56.408 56.400 -0.171 0.000 0.876 64 E CB 0.704 30.616 29.700 0.353 0.000 1.035 64 E HN 0.492 nan 8.360 nan 0.000 0.419 65 M N 4.076 123.615 119.600 -0.101 0.000 2.605 65 M HA 0.214 4.690 4.480 -0.007 0.000 0.281 65 M C -2.218 174.079 176.300 -0.005 0.000 1.166 65 M CA -0.796 54.482 55.300 -0.037 0.000 0.875 65 M CB 2.127 34.684 32.600 -0.071 0.000 1.732 65 M HN 0.465 nan 8.290 nan 0.000 0.504 66 D N 3.308 123.725 120.400 0.028 0.000 2.168 66 D HA 0.368 5.004 4.640 -0.007 0.000 0.246 66 D C 1.141 177.467 176.300 0.043 0.000 1.050 66 D CA -0.426 53.598 54.000 0.040 0.000 0.857 66 D CB 1.296 42.125 40.800 0.047 0.000 1.169 66 D HN 0.743 nan 8.370 nan 0.000 0.453 67 I N 0.817 121.421 120.570 0.056 0.000 2.756 67 I HA -0.121 4.045 4.170 -0.007 0.000 0.262 67 I C 1.358 177.506 176.117 0.051 0.000 1.225 67 I CA 0.678 62.017 61.300 0.066 0.000 1.472 67 I CB -0.105 37.956 38.000 0.101 0.000 1.094 67 I HN 0.262 nan 8.210 nan 0.000 0.454 68 L N 0.863 122.112 121.223 0.044 0.000 2.554 68 L HA 0.078 4.414 4.340 -0.007 0.000 0.226 68 L C 0.652 177.543 176.870 0.035 0.000 1.137 68 L CA 0.336 55.197 54.840 0.035 0.000 0.863 68 L CB -0.511 41.565 42.059 0.028 0.000 0.985 68 L HN 0.228 nan 8.230 nan 0.000 0.451 69 D N 0.676 121.099 120.400 0.040 0.000 2.453 69 D HA -0.025 4.611 4.640 -0.007 0.000 0.223 69 D C 1.128 177.455 176.300 0.045 0.000 1.183 69 D CA 0.115 54.139 54.000 0.040 0.000 0.933 69 D CB 0.981 41.805 40.800 0.041 0.000 1.038 69 D HN 0.153 nan 8.370 nan 0.000 0.513 70 Q N 2.610 122.434 119.800 0.040 0.000 2.077 70 Q HA -0.171 4.164 4.340 -0.007 0.000 0.206 70 Q C 1.715 177.749 176.000 0.057 0.000 0.989 70 Q CA 2.019 57.848 55.803 0.043 0.000 0.853 70 Q CB -0.136 28.621 28.738 0.033 0.000 0.907 70 Q HN 0.623 nan 8.270 nan 0.000 0.418 71 G N 0.154 108.984 108.800 0.050 0.000 2.446 71 G HA2 -0.276 3.680 3.960 -0.007 0.000 0.217 71 G HA3 -0.276 3.680 3.960 -0.007 0.000 0.217 71 G C 1.457 176.395 174.900 0.063 0.000 1.168 71 G CA 1.047 46.180 45.100 0.054 0.000 0.771 71 G HN 0.526 nan 8.290 nan 0.000 0.551 72 A N 0.186 123.041 122.820 0.057 0.000 1.902 72 A HA 0.071 4.387 4.320 -0.007 0.000 0.217 72 A C 2.370 180.006 177.584 0.086 0.000 1.181 72 A CA 1.643 53.715 52.037 0.059 0.000 0.623 72 A CB -0.458 18.568 19.000 0.044 0.000 0.818 72 A HN 0.365 nan 8.150 nan 0.000 0.443 73 L N -0.141 121.144 121.223 0.104 0.000 2.017 73 L HA -0.200 4.136 4.340 -0.007 0.000 0.208 73 L C 2.609 179.618 176.870 0.232 0.000 1.073 73 L CA 2.228 57.174 54.840 0.177 0.000 0.745 73 L CB -0.784 41.365 42.059 0.150 0.000 0.894 73 L HN 0.505 nan 8.230 nan 0.000 0.432 74 Q N -1.032 118.855 119.800 0.146 0.000 2.061 74 Q HA -0.240 4.096 4.340 -0.007 0.000 0.204 74 Q C 2.323 178.385 176.000 0.103 0.000 0.984 74 Q CA 1.911 57.795 55.803 0.136 0.000 0.846 74 Q CB -0.242 28.593 28.738 0.162 0.000 0.902 74 Q HN 0.469 nan 8.270 nan 0.000 0.421 75 R N 0.178 120.737 120.500 0.097 0.000 2.091 75 R HA -0.177 4.159 4.340 -0.007 0.000 0.238 75 R C 2.354 178.684 176.300 0.051 0.000 1.136 75 R CA 1.172 57.311 56.100 0.064 0.000 0.959 75 R CB -0.476 29.851 30.300 0.045 0.000 0.856 75 R HN 0.198 nan 8.270 nan 0.000 0.437 76 L N 0.043 121.326 121.223 0.100 0.000 2.017 76 L HA -0.145 4.190 4.340 -0.007 0.000 0.208 76 L C 1.901 178.827 176.870 0.094 0.000 1.073 76 L CA 1.735 56.658 54.840 0.140 0.000 0.745 76 L CB -0.363 41.788 42.059 0.154 0.000 0.894 76 L HN -0.001 nan 8.230 nan 0.000 0.432 77 F N -0.072 119.865 119.950 -0.021 0.000 2.293 77 F HA -0.170 4.351 4.527 -0.010 0.000 0.300 77 F C 2.517 178.150 175.800 -0.279 0.000 1.086 77 F CA 1.702 59.581 58.000 -0.201 0.000 1.375 77 F CB -0.356 38.243 39.000 -0.670 0.000 1.045 77 F HN 0.113 nan 8.300 nan 0.000 0.516 78 K N 0.847 121.219 120.400 -0.048 0.000 2.103 78 K HA -0.183 4.133 4.320 -0.007 0.000 0.204 78 K C 2.232 178.797 176.600 -0.058 0.000 1.052 78 K CA 1.222 57.553 56.287 0.073 0.000 0.945 78 K CB -0.081 32.494 32.500 0.124 0.000 0.722 78 K HN 0.133 nan 8.250 nan 0.000 0.443 79 K N -0.745 119.558 120.400 -0.161 0.000 2.062 79 K HA -0.084 4.231 4.320 -0.007 0.000 0.205 79 K C -0.163 176.092 176.600 -0.575 0.000 1.051 79 K CA 0.932 56.994 56.287 -0.375 0.000 0.941 79 K CB 0.063 32.269 32.500 -0.491 0.000 0.719 79 K HN 0.032 nan 8.250 nan 0.000 0.440 80 Y N -0.315 119.739 120.300 -0.410 0.000 2.602 80 Y HA 0.296 4.844 4.550 -0.003 0.000 0.330 80 Y C -0.179 175.340 175.900 -0.634 0.000 1.114 80 Y CA -1.103 56.632 58.100 -0.608 0.000 1.182 80 Y CB 2.106 39.862 38.460 -1.173 0.000 1.305 80 Y HN -0.244 nan 8.280 nan 0.000 0.502 81 S N 1.929 117.444 115.700 -0.309 0.000 2.512 81 S HA 0.418 4.884 4.470 -0.007 0.000 0.291 81 S C -0.974 173.524 174.600 -0.170 0.000 1.151 81 S CA -0.668 57.425 58.200 -0.178 0.000 1.120 81 S CB -0.746 62.422 63.200 -0.055 0.000 1.029 81 S HN 0.374 nan 8.310 nan 0.000 0.485 82 F N 2.885 122.864 119.950 0.048 0.000 2.399 82 F HA 0.242 4.767 4.527 -0.002 0.000 0.342 82 F C 1.640 177.466 175.800 0.044 0.000 1.106 82 F CA -0.821 57.182 58.000 0.006 0.000 1.196 82 F CB 0.961 39.923 39.000 -0.063 0.000 1.163 82 F HN 0.511 nan 8.300 nan 0.000 0.547 83 M N 1.452 121.208 119.600 0.259 0.000 2.414 83 M HA 0.598 5.074 4.480 -0.007 0.000 0.251 83 M C -0.040 176.343 176.300 0.137 0.000 1.116 83 M CA 0.236 55.634 55.300 0.164 0.000 1.056 83 M CB 0.657 33.339 32.600 0.136 0.000 1.388 83 M HN 0.406 nan 8.290 nan 0.000 0.487 84 A N 0.182 123.087 122.820 0.142 0.000 2.601 84 A HA 0.734 5.050 4.320 -0.007 0.000 0.291 84 A C -1.456 176.134 177.584 0.009 0.000 1.075 84 A CA -0.713 51.373 52.037 0.081 0.000 0.671 84 A CB 1.497 20.536 19.000 0.065 0.000 1.277 84 A HN 0.038 nan 8.150 nan 0.000 0.417 85 V N 1.193 121.114 119.914 0.011 0.000 2.588 85 V HA 0.513 4.629 4.120 -0.007 0.000 0.304 85 V C -0.745 175.347 176.094 -0.004 0.000 1.042 85 V CA -0.216 62.055 62.300 -0.048 0.000 0.877 85 V CB 1.685 33.521 31.823 0.022 0.000 0.996 85 V HN 0.679 nan 8.190 nan 0.000 0.425 86 I N 4.055 124.600 120.570 -0.043 0.000 2.354 86 I HA 0.347 4.512 4.170 -0.007 0.000 0.286 86 I C -0.645 175.414 176.117 -0.097 0.000 1.007 86 I CA -0.551 60.695 61.300 -0.091 0.000 1.167 86 I CB 1.045 38.978 38.000 -0.112 0.000 1.320 86 I HN 0.652 nan 8.210 nan 0.000 0.458 87 H N 6.683 125.636 119.070 -0.194 0.000 2.724 87 H HA 0.336 4.889 4.556 -0.006 0.000 0.278 87 H C -0.374 174.853 175.328 -0.169 0.000 1.159 87 H CA -0.626 55.376 56.048 -0.077 0.000 1.254 87 H CB 0.370 30.206 29.762 0.122 0.000 1.412 87 H HN 0.430 nan 8.280 nan 0.000 0.488 88 F N 2.292 122.208 119.950 -0.057 0.000 2.678 88 F HA 0.346 4.868 4.527 -0.007 0.000 0.291 88 F C 1.659 177.367 175.800 -0.154 0.000 1.123 88 F CA 0.400 58.331 58.000 -0.116 0.000 1.395 88 F CB -0.121 38.856 39.000 -0.037 0.000 1.121 88 F HN 0.556 nan 8.300 nan 0.000 0.592 89 A N 0.913 123.768 122.820 0.057 0.000 2.546 89 A HA 0.478 4.794 4.320 -0.007 0.000 0.243 89 A C 0.730 178.310 177.584 -0.006 0.000 1.063 89 A CA 1.070 53.151 52.037 0.074 0.000 0.757 89 A CB -0.819 18.289 19.000 0.181 0.000 0.991 89 A HN 0.530 nan 8.150 nan 0.000 0.503 90 G N 0.478 109.305 108.800 0.045 0.000 2.320 90 G HA2 0.424 4.380 3.960 -0.007 0.000 0.297 90 G HA3 0.424 4.380 3.960 -0.007 0.000 0.297 90 G C -1.204 173.708 174.900 0.021 0.000 1.344 90 G CA -1.025 44.096 45.100 0.035 0.000 0.851 90 G HN 0.781 nan 8.290 nan 0.000 0.567 91 L N 0.431 121.632 121.223 -0.036 0.000 2.334 91 L HA 0.592 4.928 4.340 -0.007 0.000 0.277 91 L C 0.447 177.399 176.870 0.136 0.000 1.075 91 L CA -0.783 53.988 54.840 -0.115 0.000 0.804 91 L CB 1.639 43.332 42.059 -0.610 0.000 1.174 91 L HN 0.777 nan 8.230 nan 0.000 0.438 92 K N 1.603 122.050 120.400 0.078 0.000 2.340 92 K HA 0.814 5.130 4.320 -0.007 0.000 0.244 92 K C -0.792 175.703 176.600 -0.175 0.000 0.973 92 K CA -0.879 55.301 56.287 -0.180 0.000 0.828 92 K CB 1.892 34.278 32.500 -0.190 0.000 1.226 92 K HN 0.487 nan 8.250 nan 0.000 0.437 93 A N 1.826 124.257 122.820 -0.648 0.000 2.477 93 A HA 0.286 4.602 4.320 -0.007 0.000 0.246 93 A C -0.021 177.502 177.584 -0.102 0.000 1.078 93 A CA -0.320 51.559 52.037 -0.264 0.000 0.770 93 A CB -0.032 18.768 19.000 -0.335 0.000 1.011 93 A HN 0.790 nan 8.150 nan 0.000 0.494 94 M N 1.916 121.524 119.600 0.014 0.000 2.502 94 M HA 0.314 4.790 4.480 -0.007 0.000 0.351 94 M C 1.148 177.469 176.300 0.035 0.000 1.118 94 M CA 0.874 56.199 55.300 0.041 0.000 0.952 94 M CB 0.397 33.043 32.600 0.078 0.000 1.424 94 M HN 1.515 nan 8.290 nan 0.000 0.529 95 G N -0.315 108.486 108.800 0.000 0.000 2.176 95 G HA2 -0.268 3.687 3.960 -0.007 0.000 0.253 95 G HA3 -0.268 3.687 3.960 -0.007 0.000 0.253 95 G C 0.893 175.784 174.900 -0.015 0.000 0.979 95 G CA 0.640 45.729 45.100 -0.018 0.000 0.641 95 G HN 0.513 nan 8.290 nan 0.000 0.530 96 E N 1.028 121.245 120.200 0.029 0.000 2.047 96 E HA -0.082 4.264 4.350 -0.007 0.000 0.191 96 E C 2.778 179.409 176.600 0.051 0.000 0.987 96 E CA 1.596 58.049 56.400 0.089 0.000 0.799 96 E CB -0.395 29.427 29.700 0.204 0.000 0.752 96 E HN 0.801 nan 8.360 nan 0.000 0.449 97 S N 1.591 117.197 115.700 -0.155 0.000 2.406 97 S HA -0.268 4.198 4.470 -0.007 0.000 0.242 97 S C 2.266 176.709 174.600 -0.260 0.000 1.079 97 S CA 1.966 59.790 58.200 -0.626 0.000 1.133 97 S CB -1.074 61.277 63.200 -1.414 0.000 1.005 97 S HN 0.139 nan 8.310 nan 0.000 0.443 98 V N 2.283 122.096 119.914 -0.167 0.000 2.453 98 V HA -0.196 3.920 4.120 -0.007 0.000 0.252 98 V C 2.905 178.985 176.094 -0.023 0.000 1.068 98 V CA 2.255 64.506 62.300 -0.082 0.000 1.070 98 V CB -0.806 30.983 31.823 -0.056 0.000 0.664 98 V HN 0.631 nan 8.190 nan 0.000 0.461 99 Q N 0.485 120.285 119.800 0.001 0.000 2.354 99 Q HA -0.029 4.307 4.340 -0.007 0.000 0.203 99 Q C 1.134 177.174 176.000 0.066 0.000 0.933 99 Q CA 0.663 56.487 55.803 0.035 0.000 0.901 99 Q CB -0.034 28.728 28.738 0.040 0.000 1.007 99 Q HN 0.833 nan 8.270 nan 0.000 0.495 100 K N -0.193 120.269 120.400 0.102 0.000 3.084 100 K HA 0.306 4.622 4.320 -0.007 0.000 0.172 100 K C -2.377 174.332 176.600 0.182 0.000 1.078 100 K CA -1.340 55.033 56.287 0.144 0.000 0.875 100 K CB 1.156 33.749 32.500 0.154 0.000 1.064 100 K HN -0.258 nan 8.250 nan 0.000 0.597 101 P HA -0.239 nan 4.420 nan 0.000 0.216 101 P C 1.118 178.463 177.300 0.075 0.000 1.157 101 P CA 1.259 64.380 63.100 0.035 0.000 0.880 101 P CB 0.139 31.936 31.700 0.160 0.000 0.791 102 L N -0.644 120.691 121.223 0.186 0.000 2.131 102 L HA -0.163 4.172 4.340 -0.007 0.000 0.210 102 L C 2.147 179.092 176.870 0.125 0.000 1.092 102 L CA 1.492 56.455 54.840 0.204 0.000 0.759 102 L CB -1.086 41.071 42.059 0.163 0.000 0.903 102 L HN -0.036 nan 8.230 nan 0.000 0.435 103 D N -0.601 119.844 120.400 0.075 0.000 2.117 103 D HA -0.178 4.458 4.640 -0.007 0.000 0.198 103 D C 2.096 178.320 176.300 -0.127 0.000 0.982 103 D CA 1.423 55.401 54.000 -0.036 0.000 0.828 103 D CB -0.189 40.553 40.800 -0.096 0.000 0.967 103 D HN 0.307 nan 8.370 nan 0.000 0.464 104 Y N -0.089 120.144 120.300 -0.111 0.000 2.200 104 Y HA -0.155 4.391 4.550 -0.007 0.000 0.290 104 Y C 2.322 178.149 175.900 -0.122 0.000 1.137 104 Y CA 1.021 59.023 58.100 -0.164 0.000 1.163 104 Y CB -0.682 37.593 38.460 -0.307 0.000 0.988 104 Y HN 0.110 nan 8.280 nan 0.000 0.518 105 Y N -0.681 119.743 120.300 0.207 0.000 2.200 105 Y HA -0.256 4.290 4.550 -0.007 0.000 0.290 105 Y C 2.737 178.693 175.900 0.094 0.000 1.137 105 Y CA 1.241 59.431 58.100 0.150 0.000 1.163 105 Y CB -0.245 38.304 38.460 0.149 0.000 0.988 105 Y HN -0.035 nan 8.280 nan 0.000 0.518 106 R N 0.360 120.975 120.500 0.192 0.000 2.061 106 R HA -0.143 4.192 4.340 -0.007 0.000 0.230 106 R C 2.067 178.408 176.300 0.068 0.000 1.140 106 R CA 1.907 58.071 56.100 0.108 0.000 0.940 106 R CB -0.648 29.690 30.300 0.063 0.000 0.839 106 R HN 0.152 nan 8.270 nan 0.000 0.429 107 V N 1.900 121.821 119.914 0.012 0.000 2.261 107 V HA -0.238 3.878 4.120 -0.007 0.000 0.246 107 V C 1.899 178.027 176.094 0.056 0.000 1.047 107 V CA 2.081 64.374 62.300 -0.011 0.000 1.015 107 V CB -0.671 31.076 31.823 -0.127 0.000 0.642 107 V HN 0.426 nan 8.190 nan 0.000 0.446 108 N N -0.166 118.585 118.700 0.085 0.000 2.148 108 N HA -0.042 4.694 4.740 -0.007 0.000 0.186 108 N C 1.568 177.178 175.510 0.167 0.000 1.031 108 N CA 1.016 54.156 53.050 0.151 0.000 0.848 108 N CB -0.594 37.997 38.487 0.173 0.000 1.005 108 N HN 0.299 nan 8.380 nan 0.000 0.427 109 L N 1.066 122.403 121.223 0.189 0.000 1.973 109 L HA -0.084 4.252 4.340 -0.007 0.000 0.208 109 L C 2.429 179.353 176.870 0.090 0.000 1.073 109 L CA 2.083 57.020 54.840 0.163 0.000 0.746 109 L CB -1.511 40.708 42.059 0.267 0.000 0.891 109 L HN 0.397 nan 8.230 nan 0.000 0.433 110 T N -3.128 111.482 114.554 0.094 0.000 2.833 110 T HA -0.081 4.265 4.350 -0.007 0.000 0.269 110 T C 1.952 176.673 174.700 0.037 0.000 1.054 110 T CA 1.026 63.154 62.100 0.048 0.000 1.135 110 T CB -1.294 67.600 68.868 0.044 0.000 0.869 110 T HN 0.392 nan 8.240 nan 0.000 0.466 111 G N 1.035 109.873 108.800 0.063 0.000 2.418 111 G HA2 -0.157 3.799 3.960 -0.007 0.000 0.217 111 G HA3 -0.157 3.799 3.960 -0.007 0.000 0.217 111 G C 1.729 176.654 174.900 0.040 0.000 1.158 111 G CA 1.360 46.498 45.100 0.064 0.000 0.771 111 G HN 0.550 nan 8.290 nan 0.000 0.545 112 T N 1.174 115.770 114.554 0.070 0.000 2.857 112 T HA 0.032 4.378 4.350 -0.007 0.000 0.266 112 T C 2.382 177.016 174.700 -0.110 0.000 1.048 112 T CA 0.634 62.721 62.100 -0.022 0.000 1.139 112 T CB -0.087 68.809 68.868 0.047 0.000 0.874 112 T HN 0.239 nan 8.240 nan 0.000 0.455 113 I N 1.195 121.719 120.570 -0.077 0.000 2.163 113 I HA -0.257 3.909 4.170 -0.007 0.000 0.243 113 I C 2.844 178.909 176.117 -0.087 0.000 1.085 113 I CA 1.490 62.731 61.300 -0.098 0.000 1.347 113 I CB -0.396 37.562 38.000 -0.072 0.000 1.044 113 I HN 0.309 nan 8.210 nan 0.000 0.408 114 Q N 1.040 120.804 119.800 -0.060 0.000 2.050 114 Q HA -0.268 4.068 4.340 -0.007 0.000 0.202 114 Q C 2.313 178.265 176.000 -0.080 0.000 0.980 114 Q CA 1.870 57.642 55.803 -0.051 0.000 0.840 114 Q CB -0.197 28.529 28.738 -0.022 0.000 0.898 114 Q HN 0.437 nan 8.270 nan 0.000 0.424 115 L N 0.472 121.632 121.223 -0.106 0.000 2.042 115 L HA -0.163 4.173 4.340 -0.007 0.000 0.210 115 L C 2.051 178.833 176.870 -0.146 0.000 1.076 115 L CA 1.672 56.426 54.840 -0.145 0.000 0.749 115 L CB -0.471 41.438 42.059 -0.251 0.000 0.893 115 L HN 0.362 nan 8.230 nan 0.000 0.432 116 L N -0.690 120.459 121.223 -0.123 0.000 2.046 116 L HA -0.199 4.137 4.340 -0.007 0.000 0.208 116 L C 2.611 179.481 176.870 0.000 0.000 1.077 116 L CA 1.523 56.330 54.840 -0.055 0.000 0.747 116 L CB -0.683 41.265 42.059 -0.185 0.000 0.896 116 L HN 0.372 nan 8.230 nan 0.000 0.432 117 E N 0.272 120.439 120.200 -0.054 0.000 2.077 117 E HA -0.228 4.118 4.350 -0.007 0.000 0.193 117 E C 2.281 178.852 176.600 -0.049 0.000 0.989 117 E CA 1.323 57.703 56.400 -0.033 0.000 0.800 117 E CB -0.131 29.543 29.700 -0.044 0.000 0.746 117 E HN 0.520 nan 8.360 nan 0.000 0.452 118 I N 0.654 121.149 120.570 -0.124 0.000 2.315 118 I HA -0.272 3.894 4.170 -0.007 0.000 0.248 118 I C 2.529 178.429 176.117 -0.362 0.000 1.117 118 I CA 0.910 62.087 61.300 -0.204 0.000 1.404 118 I CB -0.151 37.674 38.000 -0.293 0.000 1.071 118 I HN 0.147 nan 8.210 nan 0.000 0.419 119 M N 0.269 119.620 119.600 -0.415 0.000 2.067 119 M HA -0.251 4.225 4.480 -0.007 0.000 0.260 119 M C 2.435 178.700 176.300 -0.058 0.000 1.069 119 M CA 1.852 56.972 55.300 -0.299 0.000 1.117 119 M CB -0.405 32.208 32.600 0.021 0.000 1.334 119 M HN 0.066 nan 8.290 nan 0.000 0.407 120 K N 0.526 120.971 120.400 0.076 0.000 2.020 120 K HA -0.199 4.116 4.320 -0.007 0.000 0.212 120 K C 1.895 178.489 176.600 -0.009 0.000 1.050 120 K CA 1.823 58.165 56.287 0.092 0.000 0.929 120 K CB -0.224 32.397 32.500 0.202 0.000 0.714 120 K HN 0.305 nan 8.250 nan 0.000 0.443 121 A N 0.306 123.106 122.820 -0.034 0.000 2.024 121 A HA -0.178 4.138 4.320 -0.007 0.000 0.220 121 A C 1.190 178.615 177.584 -0.266 0.000 1.164 121 A CA 1.765 53.718 52.037 -0.139 0.000 0.643 121 A CB -0.690 18.215 19.000 -0.159 0.000 0.806 121 A HN 0.523 nan 8.150 nan 0.000 0.451 122 H N -1.629 117.407 119.070 -0.056 0.000 2.517 122 H HA 0.391 4.942 4.556 -0.009 0.000 0.282 122 H C 1.374 176.720 175.328 0.031 0.000 1.023 122 H CA 0.353 56.416 56.048 0.025 0.000 1.169 122 H CB 0.109 29.953 29.762 0.137 0.000 1.454 122 H HN 0.560 nan 8.280 nan 0.000 0.556 123 G N 0.777 109.593 108.800 0.026 0.000 2.221 123 G HA2 -0.268 3.688 3.960 -0.007 0.000 0.265 123 G HA3 -0.268 3.688 3.960 -0.007 0.000 0.265 123 G C -0.267 174.613 174.900 -0.034 0.000 1.041 123 G CA 0.460 45.544 45.100 -0.027 0.000 0.807 123 G HN 0.264 nan 8.290 nan 0.000 0.502 124 V N 0.295 120.194 119.914 -0.025 0.000 2.313 124 V HA 0.463 4.579 4.120 -0.007 0.000 0.278 124 V C 0.602 176.489 176.094 -0.345 0.000 1.017 124 V CA -0.390 61.900 62.300 -0.017 0.000 0.823 124 V CB 1.503 33.498 31.823 0.287 0.000 1.010 124 V HN 0.308 nan 8.190 nan 0.000 0.443 125 K N 3.469 123.546 120.400 -0.540 0.000 2.896 125 K HA 0.368 4.684 4.320 -0.007 0.000 0.210 125 K C -0.451 175.808 176.600 -0.570 0.000 1.116 125 K CA -0.308 55.235 56.287 -1.241 0.000 1.050 125 K CB 0.495 32.095 32.500 -1.499 0.000 0.812 125 K HN 0.502 nan 8.250 nan 0.000 0.462 126 N N 1.777 120.369 118.700 -0.180 0.000 2.448 126 N HA 0.311 5.047 4.740 -0.007 0.000 0.279 126 N C -1.536 174.053 175.510 0.132 0.000 1.025 126 N CA -0.514 52.557 53.050 0.036 0.000 0.898 126 N CB 2.262 40.766 38.487 0.028 0.000 1.303 126 N HN 0.076 nan 8.380 nan 0.000 0.495 127 L N 1.860 123.205 121.223 0.204 0.000 2.409 127 L HA 0.634 4.970 4.340 -0.007 0.000 0.262 127 L C -1.474 175.480 176.870 0.140 0.000 0.992 127 L CA -0.712 54.242 54.840 0.189 0.000 0.817 127 L CB 2.194 44.414 42.059 0.268 0.000 1.350 127 L HN 0.175 nan 8.230 nan 0.000 0.411 128 V N 4.584 124.563 119.914 0.109 0.000 2.378 128 V HA 0.433 4.549 4.120 -0.007 0.000 0.288 128 V C -0.754 175.405 176.094 0.108 0.000 1.016 128 V CA -0.371 61.972 62.300 0.072 0.000 0.840 128 V CB 1.183 33.017 31.823 0.019 0.000 0.994 128 V HN 0.649 nan 8.190 nan 0.000 0.431 129 F N 3.205 123.111 119.950 -0.073 0.000 2.458 129 F HA 0.523 5.046 4.527 -0.007 0.000 0.336 129 F C 0.706 176.388 175.800 -0.197 0.000 1.114 129 F CA -0.268 57.672 58.000 -0.101 0.000 0.987 129 F CB 1.770 40.726 39.000 -0.073 0.000 1.130 129 F HN 0.413 nan 8.300 nan 0.000 0.458 130 S N 4.560 119.547 115.700 -1.188 0.000 2.423 130 S HA 0.161 4.627 4.470 -0.007 0.000 0.302 130 S C 0.030 173.643 174.600 -1.646 0.000 1.143 130 S CA -0.261 57.235 58.200 -1.174 0.000 1.080 130 S CB 0.577 63.415 63.200 -0.603 0.000 1.081 130 S HN 0.679 nan 8.310 nan 0.000 0.522 131 S N 2.354 117.292 115.700 -1.270 0.000 2.677 131 S HA 0.827 5.292 4.470 -0.007 0.000 0.290 131 S C -0.142 174.050 174.600 -0.680 0.000 1.124 131 S CA -0.521 57.198 58.200 -0.802 0.000 1.017 131 S CB 1.376 64.357 63.200 -0.365 0.000 1.215 131 S HN 0.668 nan 8.310 nan 0.000 0.524 132 S N -1.049 114.386 115.700 -0.442 0.000 2.565 132 S HA 0.601 5.067 4.470 -0.007 0.000 0.269 132 S C 0.295 174.659 174.600 -0.394 0.000 1.153 132 S CA 0.045 58.036 58.200 -0.350 0.000 0.835 132 S CB 0.759 63.842 63.200 -0.195 0.000 1.122 132 S HN 1.134 nan 8.310 nan 0.000 0.462 133 A N 1.676 124.208 122.820 -0.480 0.000 2.178 133 A HA 0.041 4.357 4.320 -0.007 0.000 0.218 133 A C 2.049 179.451 177.584 -0.303 0.000 1.157 133 A CA 2.145 53.844 52.037 -0.564 0.000 0.689 133 A CB -1.522 16.755 19.000 -1.206 0.000 0.787 133 A HN 1.452 nan 8.150 nan 0.000 0.465 134 T N -1.618 112.789 114.554 -0.245 0.000 2.962 134 T HA -0.124 4.222 4.350 -0.007 0.000 0.270 134 T C 1.675 176.248 174.700 -0.212 0.000 1.088 134 T CA 1.371 63.371 62.100 -0.166 0.000 1.127 134 T CB -1.220 67.601 68.868 -0.079 0.000 0.883 134 T HN 0.824 nan 8.240 nan 0.000 0.493 135 V N -1.484 118.245 119.914 -0.309 0.000 2.720 135 V HA -0.092 4.024 4.120 -0.007 0.000 0.256 135 V C 2.125 178.045 176.094 -0.291 0.000 1.082 135 V CA 0.944 63.065 62.300 -0.299 0.000 1.101 135 V CB -1.649 30.018 31.823 -0.260 0.000 0.693 135 V HN 0.566 nan 8.190 nan 0.000 0.479 136 Y N 2.142 122.343 120.300 -0.165 0.000 2.516 136 Y HA 0.408 4.954 4.550 -0.007 0.000 0.291 136 Y C 2.037 177.861 175.900 -0.127 0.000 1.131 136 Y CA 0.598 58.606 58.100 -0.153 0.000 1.281 136 Y CB -0.405 37.831 38.460 -0.373 0.000 1.013 136 Y HN 0.599 nan 8.280 nan 0.000 0.554 137 G N 0.751 109.534 108.800 -0.029 0.000 2.562 137 G HA2 -0.298 3.657 3.960 -0.007 0.000 0.250 137 G HA3 -0.298 3.657 3.960 -0.007 0.000 0.250 137 G C -0.633 174.248 174.900 -0.032 0.000 1.269 137 G CA -0.425 44.648 45.100 -0.045 0.000 0.919 137 G HN 0.283 nan 8.290 nan 0.000 0.574 138 N N 2.626 121.315 118.700 -0.017 0.000 2.431 138 N HA 0.358 5.093 4.740 -0.007 0.000 0.265 138 N C -2.341 173.164 175.510 -0.009 0.000 1.184 138 N CA -0.438 52.600 53.050 -0.020 0.000 0.943 138 N CB 0.635 39.122 38.487 -0.000 0.000 1.080 138 N HN 0.292 nan 8.380 nan 0.000 0.477 139 P HA -0.022 nan 4.420 nan 0.000 0.261 139 P C 0.323 177.651 177.300 0.046 0.000 1.173 139 P CA 0.331 63.346 63.100 -0.141 0.000 0.760 139 P CB 0.596 32.137 31.700 -0.266 0.000 0.783 140 Q N 1.748 121.715 119.800 0.278 0.000 2.402 140 Q HA 0.065 4.401 4.340 -0.007 0.000 0.206 140 Q C -0.077 176.052 176.000 0.215 0.000 0.919 140 Q CA 0.619 56.518 55.803 0.160 0.000 0.923 140 Q CB 0.055 28.825 28.738 0.053 0.000 1.048 140 Q HN 0.664 nan 8.270 nan 0.000 0.515 141 Y N -3.246 117.128 120.300 0.123 0.000 2.713 141 Y HA 0.625 5.171 4.550 -0.007 0.000 0.335 141 Y C -1.787 174.073 175.900 -0.066 0.000 1.222 141 Y CA -1.596 56.519 58.100 0.025 0.000 1.061 141 Y CB 0.946 39.419 38.460 0.023 0.000 1.314 141 Y HN -0.267 nan 8.280 nan 0.000 0.453 142 L N 2.583 123.879 121.223 0.121 0.000 2.393 142 L HA 0.695 5.031 4.340 -0.007 0.000 0.260 142 L C -2.372 174.507 176.870 0.016 0.000 1.002 142 L CA -1.960 52.785 54.840 -0.158 0.000 0.818 142 L CB 2.530 44.333 42.059 -0.427 0.000 1.369 142 L HN 0.605 nan 8.230 nan 0.000 0.412 143 P HA 0.255 nan 4.420 nan 0.000 0.274 143 P C -1.060 176.102 177.300 -0.230 0.000 1.256 143 P CA -0.461 62.449 63.100 -0.316 0.000 0.795 143 P CB 0.757 32.423 31.700 -0.056 0.000 1.038 144 L N 1.889 122.874 121.223 -0.396 0.000 2.283 144 L HA 0.197 4.533 4.340 -0.007 0.000 0.287 144 L C 0.835 177.529 176.870 -0.293 0.000 1.073 144 L CA -0.503 54.010 54.840 -0.546 0.000 0.822 144 L CB -0.006 41.531 42.059 -0.870 0.000 1.186 144 L HN 0.441 nan 8.230 nan 0.000 0.436 145 D N 1.242 121.579 120.400 -0.106 0.000 2.387 145 D HA 0.124 4.760 4.640 -0.007 0.000 0.255 145 D C 0.579 176.957 176.300 0.130 0.000 1.081 145 D CA -0.758 53.283 54.000 0.069 0.000 0.994 145 D CB 0.976 41.871 40.800 0.158 0.000 1.127 145 D HN 0.284 nan 8.370 nan 0.000 0.513 146 E N -0.119 120.224 120.200 0.239 0.000 2.265 146 E HA -0.062 4.284 4.350 -0.007 0.000 0.196 146 E C 1.708 178.494 176.600 0.310 0.000 0.996 146 E CA 1.510 58.105 56.400 0.325 0.000 0.832 146 E CB -0.349 29.483 29.700 0.221 0.000 0.756 146 E HN 0.571 nan 8.360 nan 0.000 0.491 147 A N 0.594 123.561 122.820 0.245 0.000 2.167 147 A HA -0.096 4.220 4.320 -0.007 0.000 0.214 147 A C 0.901 178.647 177.584 0.270 0.000 1.151 147 A CA 0.109 52.278 52.037 0.220 0.000 0.735 147 A CB -0.501 18.598 19.000 0.165 0.000 0.802 147 A HN 0.280 nan 8.150 nan 0.000 0.467 148 H N 1.214 120.393 119.070 0.182 0.000 2.972 148 H HA 0.129 4.680 4.556 -0.007 0.000 0.343 148 H C -2.494 172.942 175.328 0.180 0.000 1.054 148 H CA -1.368 54.714 56.048 0.058 0.000 1.412 148 H CB 0.577 30.056 29.762 -0.472 0.000 1.385 148 H HN 0.048 nan 8.280 nan 0.000 0.600 149 P HA -0.014 nan 4.420 nan 0.000 0.265 149 P C -0.619 176.830 177.300 0.248 0.000 1.187 149 P CA 0.279 63.404 63.100 0.041 0.000 0.766 149 P CB 0.406 32.028 31.700 -0.130 0.000 0.820 150 T N -0.586 114.034 114.554 0.109 0.000 2.908 150 T HA 0.775 5.120 4.350 -0.007 0.000 0.290 150 T C 0.114 174.548 174.700 -0.442 0.000 1.034 150 T CA -0.173 61.907 62.100 -0.035 0.000 1.010 150 T CB 1.662 70.586 68.868 0.093 0.000 1.068 150 T HN 0.764 nan 8.240 nan 0.000 0.481 151 G N -0.301 107.946 108.800 -0.922 0.000 2.661 151 G HA2 0.374 4.330 3.960 -0.007 0.000 0.685 151 G HA3 0.374 4.330 3.960 -0.007 0.000 0.685 151 G C 0.589 175.127 174.900 -0.603 0.000 1.298 151 G CA 0.262 44.417 45.100 -1.575 0.000 0.855 151 G HN 2.462 nan 8.290 nan 0.000 0.560 152 G N -2.293 106.256 108.800 -0.418 0.000 2.143 152 G HA2 0.002 3.957 3.960 -0.007 0.000 0.248 152 G HA3 0.002 3.957 3.960 -0.007 0.000 0.248 152 G C 1.075 175.871 174.900 -0.173 0.000 0.991 152 G CA 1.142 46.121 45.100 -0.202 0.000 0.689 152 G HN 2.159 nan 8.290 nan 0.000 0.522 153 C N -0.028 119.127 119.300 -0.241 0.000 2.705 153 C HA 0.568 5.024 4.460 -0.007 0.000 0.382 153 C C 2.182 177.098 174.990 -0.122 0.000 1.322 153 C CA 0.369 59.275 59.018 -0.187 0.000 2.290 153 C CB 0.463 28.068 27.740 -0.225 0.000 2.650 153 C HN 0.505 nan 8.230 nan 0.000 0.695 154 T N 1.370 115.867 114.554 -0.095 0.000 2.814 154 T HA -0.013 4.333 4.350 -0.007 0.000 0.254 154 T C 0.648 175.310 174.700 -0.063 0.000 1.037 154 T CA 1.393 63.454 62.100 -0.064 0.000 1.143 154 T CB -0.313 68.527 68.868 -0.047 0.000 0.866 154 T HN 0.933 nan 8.240 nan 0.000 0.431 155 N N 0.795 119.446 118.700 -0.082 0.000 2.518 155 N HA 0.340 5.076 4.740 -0.007 0.000 0.284 155 N C -2.548 172.873 175.510 -0.148 0.000 1.230 155 N CA -1.844 51.144 53.050 -0.103 0.000 0.941 155 N CB 0.974 39.395 38.487 -0.110 0.000 1.219 155 N HN -0.262 nan 8.380 nan 0.000 0.560 156 P HA -0.152 nan 4.420 nan 0.000 0.218 156 P C 0.789 177.851 177.300 -0.396 0.000 1.148 156 P CA 1.091 63.999 63.100 -0.319 0.000 0.822 156 P CB -0.158 31.271 31.700 -0.450 0.000 0.784 157 Y N 0.572 120.530 120.300 -0.570 0.000 2.145 157 Y HA -0.115 4.430 4.550 -0.007 0.000 0.286 157 Y C 2.458 178.246 175.900 -0.186 0.000 1.145 157 Y CA 2.123 59.986 58.100 -0.395 0.000 1.148 157 Y CB -1.015 37.197 38.460 -0.414 0.000 0.981 157 Y HN -0.116 nan 8.280 nan 0.000 0.507 158 G N 0.299 108.881 108.800 -0.363 0.000 2.408 158 G HA2 -0.223 3.732 3.960 -0.007 0.000 0.217 158 G HA3 -0.223 3.732 3.960 -0.007 0.000 0.217 158 G C 1.626 176.312 174.900 -0.357 0.000 1.150 158 G CA 0.821 45.674 45.100 -0.411 0.000 0.776 158 G HN 0.360 nan 8.290 nan 0.000 0.542 159 K N 0.893 121.094 120.400 -0.332 0.000 2.097 159 K HA -0.108 4.208 4.320 -0.007 0.000 0.206 159 K C 3.026 179.222 176.600 -0.674 0.000 1.049 159 K CA 1.489 57.465 56.287 -0.518 0.000 0.933 159 K CB -0.171 32.053 32.500 -0.460 0.000 0.717 159 K HN 0.474 nan 8.250 nan 0.000 0.442 160 S N 1.252 116.770 115.700 -0.304 0.000 2.368 160 S HA -0.130 4.335 4.470 -0.007 0.000 0.225 160 S C 1.844 176.390 174.600 -0.089 0.000 1.030 160 S CA 0.928 59.090 58.200 -0.064 0.000 0.999 160 S CB -0.089 63.151 63.200 0.068 0.000 0.844 160 S HN 0.103 nan 8.310 nan 0.000 0.459 161 K N 0.744 121.020 120.400 -0.206 0.000 2.057 161 K HA 0.045 4.361 4.320 -0.007 0.000 0.206 161 K C 1.795 178.382 176.600 -0.021 0.000 1.050 161 K CA 1.161 57.390 56.287 -0.096 0.000 0.935 161 K CB -0.906 31.421 32.500 -0.289 0.000 0.715 161 K HN 0.564 nan 8.250 nan 0.000 0.439 162 F N 1.374 121.185 119.950 -0.232 0.000 2.102 162 F HA -0.189 4.334 4.527 -0.006 0.000 0.298 162 F C 1.900 177.716 175.800 0.027 0.000 1.105 162 F CA 1.247 59.157 58.000 -0.151 0.000 1.239 162 F CB -0.341 38.534 39.000 -0.210 0.000 0.991 162 F HN -0.158 nan 8.300 nan 0.000 0.474 163 F N 0.828 120.633 119.950 -0.242 0.000 2.161 163 F HA -0.167 4.356 4.527 -0.007 0.000 0.300 163 F C 2.394 177.991 175.800 -0.338 0.000 1.089 163 F CA 0.954 58.751 58.000 -0.338 0.000 1.282 163 F CB -1.575 37.357 39.000 -0.113 0.000 1.010 163 F HN 0.045 nan 8.300 nan 0.000 0.485 164 I N -0.146 120.375 120.570 -0.082 0.000 2.252 164 I HA -0.247 3.919 4.170 -0.007 0.000 0.245 164 I C 2.325 178.212 176.117 -0.383 0.000 1.102 164 I CA 1.260 62.396 61.300 -0.273 0.000 1.385 164 I CB -0.492 37.270 38.000 -0.397 0.000 1.064 164 I HN 0.135 nan 8.210 nan 0.000 0.414 165 E N 0.571 120.595 120.200 -0.293 0.000 2.058 165 E HA -0.235 4.111 4.350 -0.007 0.000 0.194 165 E C 2.137 178.557 176.600 -0.301 0.000 0.997 165 E CA 1.150 57.398 56.400 -0.254 0.000 0.801 165 E CB -0.068 29.539 29.700 -0.155 0.000 0.746 165 E HN 0.410 nan 8.360 nan 0.000 0.450 166 E N 0.486 120.448 120.200 -0.395 0.000 2.058 166 E HA -0.193 4.152 4.350 -0.007 0.000 0.194 166 E C 2.094 178.519 176.600 -0.293 0.000 0.997 166 E CA 1.146 57.323 56.400 -0.372 0.000 0.801 166 E CB -0.294 29.102 29.700 -0.506 0.000 0.746 166 E HN 0.367 nan 8.360 nan 0.000 0.450 167 M N -0.004 119.418 119.600 -0.296 0.000 2.108 167 M HA -0.147 4.328 4.480 -0.007 0.000 0.261 167 M C 2.437 178.545 176.300 -0.319 0.000 1.066 167 M CA 1.333 56.462 55.300 -0.284 0.000 1.107 167 M CB -0.401 32.034 32.600 -0.275 0.000 1.356 167 M HN 0.053 nan 8.290 nan 0.000 0.406 168 I N -0.680 119.681 120.570 -0.349 0.000 2.315 168 I HA -0.262 3.904 4.170 -0.007 0.000 0.248 168 I C 2.623 178.564 176.117 -0.293 0.000 1.117 168 I CA 1.087 62.164 61.300 -0.373 0.000 1.404 168 I CB -0.454 37.329 38.000 -0.363 0.000 1.071 168 I HN 0.260 nan 8.210 nan 0.000 0.419 169 R N 0.788 121.147 120.500 -0.235 0.000 2.091 169 R HA -0.179 4.157 4.340 -0.007 0.000 0.238 169 R C 1.871 178.070 176.300 -0.169 0.000 1.136 169 R CA 1.802 57.798 56.100 -0.173 0.000 0.959 169 R CB -0.372 29.835 30.300 -0.156 0.000 0.856 169 R HN 0.385 nan 8.270 nan 0.000 0.437 170 D N 0.735 121.020 120.400 -0.193 0.000 2.117 170 D HA -0.156 4.480 4.640 -0.007 0.000 0.198 170 D C 1.860 178.043 176.300 -0.195 0.000 0.982 170 D CA 0.722 54.619 54.000 -0.172 0.000 0.828 170 D CB -0.284 40.411 40.800 -0.174 0.000 0.967 170 D HN 0.074 nan 8.370 nan 0.000 0.464 171 L N 0.747 121.799 121.223 -0.285 0.000 2.042 171 L HA -0.159 4.176 4.340 -0.007 0.000 0.210 171 L C 2.103 178.791 176.870 -0.304 0.000 1.076 171 L CA 1.624 56.235 54.840 -0.382 0.000 0.749 171 L CB -0.581 41.081 42.059 -0.662 0.000 0.893 171 L HN 0.036 nan 8.230 nan 0.000 0.432 172 C N -0.884 118.277 119.300 -0.233 0.000 2.435 172 C HA -0.089 4.367 4.460 -0.007 0.000 0.279 172 C C 2.715 177.690 174.990 -0.024 0.000 1.321 172 C CA 0.752 59.729 59.018 -0.067 0.000 1.752 172 C CB -0.752 26.969 27.740 -0.031 0.000 1.959 172 C HN 0.696 nan 8.230 nan 0.000 0.500 173 Q N 1.914 121.677 119.800 -0.061 0.000 2.084 173 Q HA -0.056 4.280 4.340 -0.007 0.000 0.202 173 Q C 2.111 178.095 176.000 -0.026 0.000 0.978 173 Q CA 2.425 58.205 55.803 -0.040 0.000 0.844 173 Q CB -0.466 28.236 28.738 -0.059 0.000 0.898 173 Q HN 0.580 nan 8.270 nan 0.000 0.426 174 A N -0.455 122.340 122.820 -0.041 0.000 2.016 174 A HA 0.006 4.322 4.320 -0.007 0.000 0.217 174 A C 0.402 177.998 177.584 0.020 0.000 1.162 174 A CA 1.090 53.114 52.037 -0.022 0.000 0.662 174 A CB 0.012 18.984 19.000 -0.047 0.000 0.812 174 A HN 0.385 nan 8.150 nan 0.000 0.450 175 D N -0.970 119.464 120.400 0.057 0.000 2.421 175 D HA 0.316 4.951 4.640 -0.007 0.000 0.254 175 D C 0.343 176.741 176.300 0.163 0.000 1.238 175 D CA -0.511 53.571 54.000 0.137 0.000 0.919 175 D CB 0.816 41.768 40.800 0.254 0.000 1.152 175 D HN -0.177 nan 8.370 nan 0.000 0.552 176 K N 1.155 121.614 120.400 0.100 0.000 2.442 176 K HA -0.053 4.263 4.320 -0.007 0.000 0.198 176 K C 1.699 178.357 176.600 0.096 0.000 1.044 176 K CA 0.992 57.330 56.287 0.086 0.000 0.948 176 K CB -0.859 31.672 32.500 0.052 0.000 0.762 176 K HN 0.601 nan 8.250 nan 0.000 0.472 177 T N -3.482 111.133 114.554 0.101 0.000 3.023 177 T HA -0.053 4.292 4.350 -0.007 0.000 0.266 177 T C 0.737 175.451 174.700 0.024 0.000 1.093 177 T CA -0.276 61.846 62.100 0.037 0.000 1.129 177 T CB -0.174 68.678 68.868 -0.026 0.000 0.899 177 T HN 0.081 nan 8.240 nan 0.000 0.491 178 W N 2.701 123.999 121.300 -0.002 0.000 2.170 178 W HA 0.465 5.122 4.660 -0.005 0.000 0.336 178 W C 0.066 176.586 176.519 0.002 0.000 1.283 178 W CA -0.486 56.857 57.345 -0.003 0.000 1.224 178 W CB 0.446 29.894 29.460 -0.020 0.000 1.132 178 W HN 0.079 nan 8.180 nan 0.000 0.571 179 N N 1.980 120.843 118.700 0.271 0.000 2.352 179 N HA 0.641 5.377 4.740 -0.007 0.000 0.291 179 N C -1.196 174.452 175.510 0.231 0.000 1.040 179 N CA -0.494 52.669 53.050 0.188 0.000 0.864 179 N CB 1.563 40.116 38.487 0.110 0.000 1.440 179 N HN 0.355 nan 8.380 nan 0.000 0.483 180 V N 0.342 120.356 119.914 0.167 0.000 2.733 180 V HA 0.566 4.682 4.120 -0.007 0.000 0.306 180 V C -0.642 175.498 176.094 0.077 0.000 1.084 180 V CA -0.761 61.621 62.300 0.136 0.000 0.905 180 V CB 2.244 34.121 31.823 0.090 0.000 1.010 180 V HN 0.273 nan 8.190 nan 0.000 0.424 181 V N 6.008 125.971 119.914 0.082 0.000 2.357 181 V HA 0.543 4.659 4.120 -0.007 0.000 0.284 181 V C -0.074 176.047 176.094 0.045 0.000 1.018 181 V CA -0.604 61.733 62.300 0.060 0.000 0.841 181 V CB 1.163 33.048 31.823 0.104 0.000 0.991 181 V HN 0.718 nan 8.190 nan 0.000 0.437 182 L N 6.424 127.647 121.223 -0.001 0.000 2.257 182 L HA 0.580 4.916 4.340 -0.007 0.000 0.290 182 L C -0.606 176.230 176.870 -0.056 0.000 1.044 182 L CA -0.375 54.479 54.840 0.023 0.000 0.810 182 L CB 0.965 43.047 42.059 0.038 0.000 1.193 182 L HN 0.411 nan 8.230 nan 0.000 0.425 183 L N 4.621 125.763 121.223 -0.136 0.000 2.280 183 L HA 0.472 4.808 4.340 -0.007 0.000 0.287 183 L C 0.103 176.793 176.870 -0.299 0.000 1.023 183 L CA -0.494 54.263 54.840 -0.137 0.000 0.819 183 L CB 1.249 43.251 42.059 -0.095 0.000 1.212 183 L HN 0.576 nan 8.230 nan 0.000 0.420 184 R N 3.325 123.757 120.500 -0.112 0.000 2.296 184 R HA 0.316 4.651 4.340 -0.007 0.000 0.327 184 R C -1.062 175.261 176.300 0.038 0.000 1.137 184 R CA -0.633 55.365 56.100 -0.171 0.000 1.020 184 R CB 0.167 30.399 30.300 -0.114 0.000 1.110 184 R HN 0.321 nan 8.270 nan 0.000 0.499 185 Y N 2.070 122.348 120.300 -0.037 0.000 2.379 185 Y HA 0.110 4.656 4.550 -0.007 0.000 0.337 185 Y C 1.053 176.945 175.900 -0.012 0.000 1.238 185 Y CA -0.827 57.316 58.100 0.072 0.000 1.405 185 Y CB 0.089 38.586 38.460 0.062 0.000 1.310 185 Y HN 0.347 nan 8.280 nan 0.000 0.569 186 F N 0.375 120.467 119.950 0.237 0.000 2.558 186 F HA 0.219 4.742 4.527 -0.007 0.000 0.172 186 F C 0.372 176.240 175.800 0.114 0.000 0.933 186 F CA -0.418 57.665 58.000 0.138 0.000 0.974 186 F CB 0.038 39.100 39.000 0.104 0.000 2.263 186 F HN 0.278 nan 8.300 nan 0.000 0.690 187 N N 1.181 120.017 118.700 0.228 0.000 2.699 187 N HA 0.292 5.028 4.740 -0.007 0.000 0.232 187 N C -2.811 172.841 175.510 0.237 0.000 1.027 187 N CA -1.542 51.594 53.050 0.144 0.000 0.920 187 N CB 0.632 39.062 38.487 -0.095 0.000 1.148 187 N HN -0.106 nan 8.380 nan 0.000 0.509 188 P HA 0.109 nan 4.420 nan 0.000 0.268 188 P C -0.113 177.338 177.300 0.252 0.000 1.204 188 P CA 0.057 63.250 63.100 0.154 0.000 0.768 188 P CB 1.080 32.786 31.700 0.009 0.000 0.842 189 T N 0.906 115.559 114.554 0.165 0.000 2.787 189 T HA 0.676 5.022 4.350 -0.007 0.000 0.297 189 T C -0.412 174.224 174.700 -0.106 0.000 1.221 189 T CA 0.479 62.654 62.100 0.125 0.000 1.006 189 T CB 0.964 69.902 68.868 0.116 0.000 1.328 189 T HN 0.720 nan 8.240 nan 0.000 0.509 190 G N 0.573 109.288 108.800 -0.141 0.000 2.698 190 G HA2 0.456 4.412 3.960 -0.007 0.000 0.225 190 G HA3 0.456 4.412 3.960 -0.007 0.000 0.225 190 G C -0.375 174.415 174.900 -0.183 0.000 1.345 190 G CA -0.203 44.683 45.100 -0.356 0.000 0.871 190 G HN 1.783 nan 8.290 nan 0.000 0.540 191 A N -1.623 121.124 122.820 -0.122 0.000 2.599 191 A HA 0.740 5.056 4.320 -0.007 0.000 0.290 191 A C -0.220 177.556 177.584 0.321 0.000 1.101 191 A CA 0.467 52.564 52.037 0.099 0.000 0.674 191 A CB 0.959 19.989 19.000 0.051 0.000 1.277 191 A HN 1.955 nan 8.150 nan 0.000 0.419 192 H N 0.799 120.110 119.070 0.402 0.000 3.016 192 H HA 0.193 4.745 4.556 -0.007 0.000 0.345 192 H C 1.407 176.848 175.328 0.189 0.000 1.066 192 H CA 0.835 57.050 56.048 0.278 0.000 1.390 192 H CB 1.157 30.998 29.762 0.132 0.000 1.344 192 H HN 0.794 nan 8.280 nan 0.000 0.605 193 A N 3.525 126.046 122.820 -0.499 0.000 2.178 193 A HA -0.171 4.145 4.320 -0.007 0.000 0.218 193 A C 2.415 179.959 177.584 -0.067 0.000 1.157 193 A CA 1.370 53.277 52.037 -0.217 0.000 0.689 193 A CB -0.605 18.267 19.000 -0.215 0.000 0.787 193 A HN 0.800 nan 8.150 nan 0.000 0.465 194 S N -1.626 114.111 115.700 0.061 0.000 2.423 194 S HA 0.246 4.712 4.470 -0.007 0.000 0.231 194 S C 1.704 176.422 174.600 0.195 0.000 1.014 194 S CA 1.348 59.685 58.200 0.228 0.000 0.965 194 S CB -0.596 62.858 63.200 0.423 0.000 0.785 194 S HN 1.890 nan 8.310 nan 0.000 0.495 195 G N -0.352 108.591 108.800 0.239 0.000 2.176 195 G HA2 -0.290 3.666 3.960 -0.007 0.000 0.253 195 G HA3 -0.290 3.666 3.960 -0.007 0.000 0.253 195 G C 0.831 175.944 174.900 0.355 0.000 0.979 195 G CA 0.177 45.430 45.100 0.254 0.000 0.641 195 G HN 0.610 nan 8.290 nan 0.000 0.530 196 C N 0.326 119.807 119.300 0.301 0.000 2.464 196 C HA 0.505 4.961 4.460 -0.007 0.000 0.278 196 C C 1.367 176.575 174.990 0.363 0.000 1.375 196 C CA 1.061 60.261 59.018 0.302 0.000 1.761 196 C CB -1.181 26.668 27.740 0.181 0.000 1.944 196 C HN 0.704 nan 8.230 nan 0.000 0.509 197 I N -2.072 118.545 120.570 0.078 0.000 2.934 197 I HA 0.899 5.064 4.170 -0.007 0.000 0.306 197 I C -0.061 175.408 176.117 -1.080 0.000 1.110 197 I CA -0.338 60.743 61.300 -0.364 0.000 1.019 197 I CB 1.834 39.726 38.000 -0.180 0.000 1.227 197 I HN 0.147 nan 8.210 nan 0.000 0.434 198 G N 2.224 109.930 108.800 -1.823 0.000 2.428 198 G HA2 0.247 4.203 3.960 -0.007 0.000 0.305 198 G HA3 0.247 4.203 3.960 -0.007 0.000 0.305 198 G C -1.965 172.318 174.900 -1.028 0.000 1.260 198 G CA -0.756 43.338 45.100 -1.677 0.000 0.853 198 G HN 0.885 nan 8.290 nan 0.000 0.480 199 E N -0.022 119.642 120.200 -0.892 0.000 2.290 199 E HA 0.389 4.735 4.350 -0.007 0.000 0.277 199 E C -1.169 175.345 176.600 -0.143 0.000 1.035 199 E CA -0.166 55.776 56.400 -0.764 0.000 0.873 199 E CB 0.950 29.990 29.700 -1.099 0.000 1.029 199 E HN 0.328 nan 8.360 nan 0.000 0.419 200 D N 6.191 126.563 120.400 -0.047 0.000 2.456 200 D HA 0.262 4.898 4.640 -0.007 0.000 0.287 200 D C -2.358 173.981 176.300 0.065 0.000 1.186 200 D CA -1.851 52.202 54.000 0.089 0.000 0.916 200 D CB 0.595 41.504 40.800 0.181 0.000 1.029 200 D HN 0.230 nan 8.370 nan 0.000 0.498 201 P HA 0.176 nan 4.420 nan 0.000 0.271 201 P C -0.896 176.422 177.300 0.030 0.000 1.218 201 P CA -0.258 62.855 63.100 0.023 0.000 0.780 201 P CB 0.745 32.449 31.700 0.006 0.000 0.901 202 Q N 1.043 120.869 119.800 0.044 0.000 2.314 202 Q HA 0.570 4.906 4.340 -0.007 0.000 0.259 202 Q C 0.746 176.765 176.000 0.031 0.000 0.951 202 Q CA -0.429 55.401 55.803 0.045 0.000 0.909 202 Q CB 1.343 30.119 28.738 0.063 0.000 1.236 202 Q HN 0.823 nan 8.270 nan 0.000 0.444 203 G N 2.040 110.852 108.800 0.019 0.000 2.584 203 G HA2 -0.262 3.694 3.960 -0.007 0.000 0.229 203 G HA3 -0.262 3.694 3.960 -0.007 0.000 0.229 203 G C -0.467 174.443 174.900 0.017 0.000 1.320 203 G CA -0.877 44.234 45.100 0.019 0.000 0.891 203 G HN 0.615 nan 8.290 nan 0.000 0.573 204 I N 3.228 123.825 120.570 0.045 0.000 2.505 204 I HA 0.255 4.420 4.170 -0.007 0.000 0.287 204 I C -1.562 174.632 176.117 0.127 0.000 1.104 204 I CA -1.327 60.022 61.300 0.081 0.000 1.387 204 I CB 0.841 38.929 38.000 0.146 0.000 1.404 204 I HN 0.238 nan 8.210 nan 0.000 0.528 205 P HA 0.103 nan 4.420 nan 0.000 0.268 205 P C -0.449 176.992 177.300 0.235 0.000 1.204 205 P CA 0.002 63.196 63.100 0.157 0.000 0.768 205 P CB 0.534 32.312 31.700 0.130 0.000 0.842 206 N N 0.724 119.524 118.700 0.166 0.000 2.409 206 N HA -0.051 4.684 4.740 -0.007 0.000 0.174 206 N C 0.484 176.100 175.510 0.177 0.000 1.037 206 N CA 0.089 53.243 53.050 0.173 0.000 0.898 206 N CB -0.198 38.358 38.487 0.116 0.000 1.010 206 N HN 0.518 nan 8.380 nan 0.000 0.445 207 N N 1.110 119.895 118.700 0.141 0.000 2.495 207 N HA 0.048 4.784 4.740 -0.007 0.000 0.280 207 N C 0.753 176.328 175.510 0.108 0.000 1.168 207 N CA -0.562 52.564 53.050 0.125 0.000 0.978 207 N CB 1.203 39.760 38.487 0.116 0.000 1.191 207 N HN -0.102 nan 8.380 nan 0.000 0.497 208 L N 0.622 121.893 121.223 0.080 0.000 1.955 208 L HA -0.139 4.197 4.340 -0.007 0.000 0.213 208 L C 2.086 178.973 176.870 0.029 0.000 1.072 208 L CA 1.913 56.762 54.840 0.016 0.000 0.755 208 L CB -0.685 41.386 42.059 0.021 0.000 0.888 208 L HN 0.546 nan 8.230 nan 0.000 0.432 209 M N -0.319 119.290 119.600 0.016 0.000 2.073 209 M HA -0.144 4.332 4.480 -0.007 0.000 0.258 209 M C 0.101 176.416 176.300 0.024 0.000 1.070 209 M CA 2.040 57.328 55.300 -0.019 0.000 1.103 209 M CB -2.846 29.716 32.600 -0.063 0.000 1.321 209 M HN 0.213 nan 8.290 nan 0.000 0.405 210 P HA -0.155 nan 4.420 nan 0.000 0.218 210 P C 1.680 179.005 177.300 0.041 0.000 1.149 210 P CA 1.290 64.407 63.100 0.029 0.000 0.817 210 P CB -0.372 31.333 31.700 0.009 0.000 0.785 211 Y N 0.392 120.680 120.300 -0.020 0.000 2.163 211 Y HA -0.180 4.365 4.550 -0.007 0.000 0.288 211 Y C 2.277 178.162 175.900 -0.025 0.000 1.136 211 Y CA 1.240 59.328 58.100 -0.020 0.000 1.147 211 Y CB -0.981 37.462 38.460 -0.028 0.000 0.987 211 Y HN -0.304 nan 8.280 nan 0.000 0.509 212 V N -0.077 119.944 119.914 0.178 0.000 2.287 212 V HA -0.353 3.763 4.120 -0.007 0.000 0.248 212 V C 2.518 178.644 176.094 0.055 0.000 1.053 212 V CA 2.279 64.633 62.300 0.090 0.000 1.027 212 V CB -1.293 30.529 31.823 -0.001 0.000 0.646 212 V HN 0.615 nan 8.190 nan 0.000 0.447 213 S N -0.392 115.343 115.700 0.059 0.000 2.399 213 S HA -0.277 4.188 4.470 -0.007 0.000 0.231 213 S C 1.879 176.529 174.600 0.083 0.000 1.022 213 S CA 1.493 59.766 58.200 0.120 0.000 0.983 213 S CB -0.488 62.798 63.200 0.144 0.000 0.803 213 S HN 0.696 nan 8.310 nan 0.000 0.480 214 Q N 0.482 120.266 119.800 -0.026 0.000 2.167 214 Q HA 0.011 4.347 4.340 -0.007 0.000 0.202 214 Q C 2.297 178.250 176.000 -0.078 0.000 0.970 214 Q CA 1.349 57.088 55.803 -0.107 0.000 0.855 214 Q CB -0.366 28.225 28.738 -0.245 0.000 0.911 214 Q HN 0.506 nan 8.270 nan 0.000 0.438 215 V N 0.780 120.668 119.914 -0.042 0.000 2.307 215 V HA -0.249 3.867 4.120 -0.007 0.000 0.245 215 V C 2.273 178.383 176.094 0.026 0.000 1.045 215 V CA 1.795 64.097 62.300 0.003 0.000 1.024 215 V CB -0.916 30.950 31.823 0.072 0.000 0.651 215 V HN 0.380 nan 8.190 nan 0.000 0.449 216 A N -0.251 122.593 122.820 0.041 0.000 1.940 216 A HA -0.238 4.078 4.320 -0.007 0.000 0.219 216 A C 2.120 179.819 177.584 0.193 0.000 1.176 216 A CA 2.201 54.250 52.037 0.020 0.000 0.631 216 A CB -0.595 18.332 19.000 -0.121 0.000 0.814 216 A HN 0.469 nan 8.150 nan 0.000 0.446 217 I N -1.329 119.404 120.570 0.271 0.000 2.928 217 I HA 0.137 4.303 4.170 -0.007 0.000 0.266 217 I C 1.535 177.693 176.117 0.070 0.000 1.234 217 I CA 1.276 62.699 61.300 0.205 0.000 1.483 217 I CB -0.026 37.982 38.000 0.013 0.000 1.097 217 I HN 0.554 nan 8.210 nan 0.000 0.455 218 G N 0.238 109.060 108.800 0.036 0.000 2.159 218 G HA2 -0.327 3.629 3.960 -0.007 0.000 0.227 218 G HA3 -0.327 3.629 3.960 -0.007 0.000 0.227 218 G C 1.341 176.223 174.900 -0.031 0.000 0.986 218 G CA 0.381 45.482 45.100 0.002 0.000 0.651 218 G HN 0.390 nan 8.290 nan 0.000 0.523 219 R N 0.089 120.554 120.500 -0.059 0.000 2.127 219 R HA 0.168 4.504 4.340 -0.007 0.000 0.217 219 R C 1.127 177.370 176.300 -0.095 0.000 1.074 219 R CA 0.730 56.778 56.100 -0.087 0.000 0.991 219 R CB 0.041 30.266 30.300 -0.125 0.000 0.895 219 R HN 0.451 nan 8.270 nan 0.000 0.450 220 R N 0.136 120.571 120.500 -0.109 0.000 2.637 220 R HA 0.129 4.465 4.340 -0.007 0.000 0.291 220 R C 0.427 176.722 176.300 -0.008 0.000 0.963 220 R CA -0.385 55.654 56.100 -0.102 0.000 0.901 220 R CB 1.555 31.663 30.300 -0.320 0.000 1.160 220 R HN 0.253 nan 8.270 nan 0.000 0.457 221 E N 1.320 121.542 120.200 0.037 0.000 2.046 221 E HA 0.047 4.393 4.350 -0.007 0.000 0.190 221 E C 0.148 176.790 176.600 0.069 0.000 0.982 221 E CA 0.586 57.013 56.400 0.044 0.000 0.800 221 E CB 0.190 29.913 29.700 0.038 0.000 0.756 221 E HN 0.499 nan 8.360 nan 0.000 0.449 222 A N 0.651 123.548 122.820 0.128 0.000 2.572 222 A HA 0.506 4.822 4.320 -0.007 0.000 0.295 222 A C -1.450 176.277 177.584 0.239 0.000 1.072 222 A CA -0.891 51.233 52.037 0.145 0.000 0.691 222 A CB 1.437 20.491 19.000 0.089 0.000 1.291 222 A HN 0.197 nan 8.150 nan 0.000 0.404 223 L N 1.037 122.382 121.223 0.204 0.000 2.380 223 L HA 0.376 4.712 4.340 -0.007 0.000 0.273 223 L C -0.157 176.703 176.870 -0.017 0.000 1.138 223 L CA 0.252 55.142 54.840 0.084 0.000 0.832 223 L CB 0.279 42.367 42.059 0.048 0.000 1.124 223 L HN 0.661 nan 8.230 nan 0.000 0.454 224 N N 3.847 122.399 118.700 -0.247 0.000 2.420 224 N HA 0.305 5.041 4.740 -0.007 0.000 0.249 224 N C -1.182 174.156 175.510 -0.287 0.000 1.033 224 N CA -0.642 52.330 53.050 -0.130 0.000 0.944 224 N CB 1.304 39.775 38.487 -0.026 0.000 1.113 224 N HN 0.400 nan 8.380 nan 0.000 0.502 225 V N 4.131 123.981 119.914 -0.108 0.000 2.406 225 V HA 0.136 4.252 4.120 -0.007 0.000 0.272 225 V C 0.105 176.222 176.094 0.039 0.000 1.043 225 V CA -0.343 61.848 62.300 -0.182 0.000 0.915 225 V CB 0.052 31.804 31.823 -0.119 0.000 0.988 225 V HN 0.641 nan 8.190 nan 0.000 0.466 226 F N 4.548 124.509 119.950 0.018 0.000 2.678 226 F HA 0.472 4.995 4.527 -0.007 0.000 0.358 226 F C 1.297 177.178 175.800 0.135 0.000 1.256 226 F CA 0.158 58.195 58.000 0.060 0.000 1.278 226 F CB -0.082 38.956 39.000 0.064 0.000 1.681 226 F HN 0.774 nan 8.300 nan 0.000 0.661 227 G N 2.579 111.533 108.800 0.258 0.000 2.777 227 G HA2 -0.241 3.715 3.960 -0.007 0.000 0.686 227 G HA3 -0.241 3.715 3.960 -0.007 0.000 0.686 227 G C -0.380 174.610 174.900 0.149 0.000 1.177 227 G CA -0.500 44.683 45.100 0.139 0.000 0.775 227 G HN 0.713 nan 8.290 nan 0.000 0.613 228 N N -0.107 118.626 118.700 0.055 0.000 2.307 228 N HA 0.161 4.897 4.740 -0.007 0.000 0.248 228 N C 0.353 175.881 175.510 0.031 0.000 1.322 228 N CA 0.614 53.712 53.050 0.081 0.000 0.861 228 N CB 0.686 39.219 38.487 0.077 0.000 1.303 228 N HN 0.648 nan 8.380 nan 0.000 0.498 229 D N -0.795 119.557 120.400 -0.079 0.000 2.501 229 D HA 0.102 4.738 4.640 -0.007 0.000 0.226 229 D C -0.417 175.792 176.300 -0.153 0.000 1.198 229 D CA -0.490 53.443 54.000 -0.112 0.000 0.830 229 D CB -0.561 40.154 40.800 -0.142 0.000 1.014 229 D HN 0.112 nan 8.370 nan 0.000 0.496 230 Y N 0.683 121.005 120.300 0.037 0.000 2.298 230 Y HA 0.250 4.796 4.550 -0.007 0.000 0.329 230 Y C 0.967 176.888 175.900 0.035 0.000 1.293 230 Y CA -0.800 57.322 58.100 0.037 0.000 1.388 230 Y CB 0.654 39.140 38.460 0.043 0.000 1.309 230 Y HN -0.175 nan 8.280 nan 0.000 0.544 231 D N 1.146 121.681 120.400 0.225 0.000 2.608 231 D HA 0.118 4.754 4.640 -0.007 0.000 0.224 231 D C -0.619 175.755 176.300 0.124 0.000 1.123 231 D CA -0.048 54.033 54.000 0.134 0.000 1.030 231 D CB -0.585 40.276 40.800 0.103 0.000 1.093 231 D HN 0.578 nan 8.370 nan 0.000 0.497 232 T N -1.570 113.058 114.554 0.123 0.000 2.887 232 T HA 0.308 4.654 4.350 -0.007 0.000 0.292 232 T C 1.084 175.829 174.700 0.074 0.000 1.087 232 T CA -0.803 61.354 62.100 0.096 0.000 1.009 232 T CB 1.589 70.517 68.868 0.099 0.000 1.203 232 T HN 0.025 nan 8.240 nan 0.000 0.518 233 E N 0.833 121.067 120.200 0.055 0.000 2.070 233 E HA -0.242 4.103 4.350 -0.007 0.000 0.197 233 E C 1.230 177.858 176.600 0.046 0.000 1.004 233 E CA 2.580 59.005 56.400 0.042 0.000 0.805 233 E CB -0.239 29.478 29.700 0.028 0.000 0.744 233 E HN 0.818 nan 8.360 nan 0.000 0.451 234 D N -2.390 118.041 120.400 0.052 0.000 2.398 234 D HA 0.167 4.802 4.640 -0.007 0.000 0.210 234 D C 1.275 177.614 176.300 0.066 0.000 1.094 234 D CA 0.631 54.661 54.000 0.051 0.000 0.839 234 D CB 0.491 41.314 40.800 0.039 0.000 0.963 234 D HN 0.348 nan 8.370 nan 0.000 0.506 235 G N 0.069 108.923 108.800 0.091 0.000 2.217 235 G HA2 -0.258 3.698 3.960 -0.007 0.000 0.246 235 G HA3 -0.258 3.698 3.960 -0.007 0.000 0.246 235 G C 0.509 175.526 174.900 0.196 0.000 0.990 235 G CA 0.518 45.692 45.100 0.124 0.000 0.627 235 G HN 0.860 nan 8.290 nan 0.000 0.522 236 T N -0.683 113.956 114.554 0.142 0.000 2.934 236 T HA 0.674 5.020 4.350 -0.007 0.000 0.283 236 T C 1.001 175.761 174.700 0.101 0.000 1.005 236 T CA 0.438 62.624 62.100 0.144 0.000 1.041 236 T CB 1.817 70.710 68.868 0.041 0.000 1.042 236 T HN 1.580 nan 8.240 nan 0.000 0.505 237 G N 0.660 109.482 108.800 0.038 0.000 2.391 237 G HA2 0.440 4.396 3.960 -0.007 0.000 0.234 237 G HA3 0.440 4.396 3.960 -0.007 0.000 0.234 237 G C -0.559 174.348 174.900 0.011 0.000 1.284 237 G CA -0.488 44.559 45.100 -0.088 0.000 0.873 237 G HN 0.828 nan 8.290 nan 0.000 0.549 238 V N 4.347 124.264 119.914 0.005 0.000 2.495 238 V HA 0.660 4.776 4.120 -0.007 0.000 0.298 238 V C -0.093 176.029 176.094 0.047 0.000 1.031 238 V CA -0.793 61.545 62.300 0.063 0.000 0.871 238 V CB 1.559 33.423 31.823 0.067 0.000 0.988 238 V HN 0.798 nan 8.190 nan 0.000 0.432 239 R N 1.868 122.380 120.500 0.021 0.000 2.774 239 R HA 0.398 4.734 4.340 -0.007 0.000 0.272 239 R C -1.301 174.872 176.300 -0.211 0.000 1.000 239 R CA -0.880 55.122 56.100 -0.164 0.000 0.906 239 R CB 1.926 31.912 30.300 -0.523 0.000 1.227 239 R HN 0.698 nan 8.270 nan 0.000 0.468 240 D N 1.881 122.221 120.400 -0.100 0.000 2.441 240 D HA 0.144 4.780 4.640 -0.007 0.000 0.221 240 D C -0.756 175.512 176.300 -0.053 0.000 1.156 240 D CA -0.197 53.793 54.000 -0.017 0.000 0.896 240 D CB 0.022 40.841 40.800 0.031 0.000 1.028 240 D HN 0.219 nan 8.370 nan 0.000 0.509 241 Y N 3.030 123.463 120.300 0.222 0.000 2.359 241 Y HA 0.304 4.850 4.550 -0.007 0.000 0.334 241 Y C 0.719 176.731 175.900 0.187 0.000 1.058 241 Y CA -0.448 57.771 58.100 0.199 0.000 1.244 241 Y CB 0.954 39.517 38.460 0.171 0.000 1.187 241 Y HN 0.298 nan 8.280 nan 0.000 0.510 242 I N 3.329 124.082 120.570 0.305 0.000 2.498 242 I HA 0.278 4.444 4.170 -0.007 0.000 0.290 242 I C -0.599 175.648 176.117 0.216 0.000 1.032 242 I CA -0.958 60.498 61.300 0.259 0.000 1.073 242 I CB 1.023 39.188 38.000 0.275 0.000 1.251 242 I HN 0.608 nan 8.210 nan 0.000 0.426 243 H N 6.456 125.599 119.070 0.123 0.000 3.004 243 H HA 0.000 4.552 4.556 -0.007 0.000 0.316 243 H C 0.883 176.211 175.328 -0.001 0.000 1.014 243 H CA 0.932 57.017 56.048 0.061 0.000 1.454 243 H CB 1.780 31.571 29.762 0.049 0.000 1.472 243 H HN 0.674 nan 8.280 nan 0.000 0.571 244 V N 6.013 125.933 119.914 0.009 0.000 2.453 244 V HA -0.238 3.878 4.120 -0.007 0.000 0.252 244 V C 2.040 178.109 176.094 -0.041 0.000 1.068 244 V CA 1.922 64.090 62.300 -0.221 0.000 1.070 244 V CB -0.278 31.078 31.823 -0.777 0.000 0.664 244 V HN 0.641 nan 8.190 nan 0.000 0.461 245 V N -0.014 120.060 119.914 0.267 0.000 2.427 245 V HA -0.180 3.935 4.120 -0.007 0.000 0.248 245 V C 2.349 178.526 176.094 0.138 0.000 1.051 245 V CA 2.263 64.650 62.300 0.146 0.000 1.048 245 V CB -0.709 31.133 31.823 0.031 0.000 0.666 245 V HN 0.578 nan 8.190 nan 0.000 0.456 246 D N -0.173 120.331 120.400 0.174 0.000 2.117 246 D HA -0.138 4.498 4.640 -0.007 0.000 0.198 246 D C 2.049 178.633 176.300 0.473 0.000 0.982 246 D CA 1.126 55.308 54.000 0.303 0.000 0.828 246 D CB -0.136 40.820 40.800 0.259 0.000 0.967 246 D HN 0.322 nan 8.370 nan 0.000 0.464 247 L N 0.898 122.293 121.223 0.286 0.000 2.012 247 L HA -0.187 4.149 4.340 -0.007 0.000 0.210 247 L C 2.285 179.251 176.870 0.162 0.000 1.073 247 L CA 1.884 56.797 54.840 0.123 0.000 0.748 247 L CB -0.394 41.618 42.059 -0.078 0.000 0.891 247 L HN -0.041 nan 8.230 nan 0.000 0.431 248 A N -0.776 122.110 122.820 0.111 0.000 1.902 248 A HA -0.256 4.060 4.320 -0.007 0.000 0.217 248 A C 2.297 180.011 177.584 0.217 0.000 1.181 248 A CA 2.021 54.129 52.037 0.118 0.000 0.623 248 A CB -0.506 18.519 19.000 0.041 0.000 0.818 248 A HN 0.474 nan 8.150 nan 0.000 0.443 249 K N -0.747 119.789 120.400 0.227 0.000 2.211 249 K HA -0.065 4.251 4.320 -0.007 0.000 0.203 249 K C 1.963 178.672 176.600 0.183 0.000 1.050 249 K CA 0.819 57.252 56.287 0.243 0.000 0.945 249 K CB -0.370 32.307 32.500 0.295 0.000 0.732 249 K HN 0.481 nan 8.250 nan 0.000 0.451 250 G N 0.298 109.086 108.800 -0.020 0.000 2.470 250 G HA2 -0.239 3.717 3.960 -0.007 0.000 0.220 250 G HA3 -0.239 3.717 3.960 -0.007 0.000 0.220 250 G C 0.870 175.524 174.900 -0.409 0.000 1.121 250 G CA 0.856 45.525 45.100 -0.719 0.000 0.766 250 G HN 0.348 nan 8.290 nan 0.000 0.553 251 H N -0.234 118.751 119.070 -0.141 0.000 2.428 251 H HA 0.088 4.639 4.556 -0.007 0.000 0.296 251 H C 2.344 177.620 175.328 -0.087 0.000 1.062 251 H CA 0.726 56.727 56.048 -0.078 0.000 1.350 251 H CB 0.060 29.825 29.762 0.005 0.000 1.403 251 H HN 0.306 nan 8.280 nan 0.000 0.533 252 I N 0.565 121.162 120.570 0.045 0.000 2.315 252 I HA -0.149 4.017 4.170 -0.007 0.000 0.248 252 I C 2.457 178.600 176.117 0.043 0.000 1.117 252 I CA 1.128 62.431 61.300 0.005 0.000 1.404 252 I CB -0.799 37.253 38.000 0.088 0.000 1.071 252 I HN 0.270 nan 8.210 nan 0.000 0.419 253 A N 0.301 123.139 122.820 0.031 0.000 1.930 253 A HA -0.077 4.238 4.320 -0.007 0.000 0.217 253 A C 2.533 180.113 177.584 -0.007 0.000 1.175 253 A CA 1.721 53.777 52.037 0.031 0.000 0.627 253 A CB -1.002 18.011 19.000 0.022 0.000 0.815 253 A HN 0.378 nan 8.150 nan 0.000 0.443 254 A N -0.140 122.643 122.820 -0.061 0.000 1.902 254 A HA -0.042 4.274 4.320 -0.007 0.000 0.217 254 A C 2.152 179.749 177.584 0.022 0.000 1.181 254 A CA 1.457 53.478 52.037 -0.027 0.000 0.623 254 A CB -0.607 18.344 19.000 -0.081 0.000 0.818 254 A HN 0.472 nan 8.150 nan 0.000 0.443 255 L N -1.119 120.107 121.223 0.006 0.000 2.046 255 L HA -0.202 4.134 4.340 -0.007 0.000 0.208 255 L C 2.865 179.796 176.870 0.101 0.000 1.077 255 L CA 1.475 56.334 54.840 0.033 0.000 0.747 255 L CB -0.483 41.538 42.059 -0.063 0.000 0.896 255 L HN 0.371 nan 8.230 nan 0.000 0.432 256 R N -0.105 120.464 120.500 0.115 0.000 2.115 256 R HA -0.179 4.156 4.340 -0.007 0.000 0.230 256 R C 2.294 178.651 176.300 0.094 0.000 1.111 256 R CA 1.026 57.200 56.100 0.123 0.000 0.976 256 R CB -0.180 30.189 30.300 0.117 0.000 0.870 256 R HN 0.075 nan 8.270 nan 0.000 0.445 257 K N 1.316 121.766 120.400 0.084 0.000 2.097 257 K HA -0.074 4.241 4.320 -0.007 0.000 0.206 257 K C 1.856 178.515 176.600 0.100 0.000 1.049 257 K CA 1.216 57.559 56.287 0.095 0.000 0.933 257 K CB -0.314 32.257 32.500 0.118 0.000 0.717 257 K HN 0.089 nan 8.250 nan 0.000 0.442 258 L N 0.564 121.845 121.223 0.095 0.000 2.042 258 L HA -0.198 4.138 4.340 -0.007 0.000 0.210 258 L C 2.182 179.100 176.870 0.080 0.000 1.076 258 L CA 1.306 56.200 54.840 0.090 0.000 0.749 258 L CB -0.432 41.679 42.059 0.086 0.000 0.893 258 L HN 0.112 nan 8.230 nan 0.000 0.432 259 K N 0.429 120.880 120.400 0.084 0.000 2.360 259 K HA -0.167 4.149 4.320 -0.007 0.000 0.201 259 K C 1.499 178.137 176.600 0.064 0.000 1.046 259 K CA 1.069 57.401 56.287 0.075 0.000 0.940 259 K CB -0.155 32.396 32.500 0.085 0.000 0.748 259 K HN 0.517 nan 8.250 nan 0.000 0.465 260 E N 0.689 120.931 120.200 0.069 0.000 2.489 260 E HA -0.027 4.319 4.350 -0.007 0.000 0.193 260 E C -0.439 176.196 176.600 0.059 0.000 1.057 260 E CA -0.154 56.284 56.400 0.063 0.000 0.866 260 E CB 0.246 29.988 29.700 0.069 0.000 0.916 260 E HN 0.077 nan 8.360 nan 0.000 0.500 261 Q N -0.660 119.176 119.800 0.060 0.000 2.459 261 Q HA -0.203 4.133 4.340 -0.007 0.000 0.322 261 Q C 0.903 176.941 176.000 0.064 0.000 1.427 261 Q CA 0.908 56.745 55.803 0.055 0.000 0.861 261 Q CB -2.852 25.912 28.738 0.043 0.000 1.137 261 Q HN 0.626 nan 8.270 nan 0.000 0.394 262 C N -2.825 116.522 119.300 0.078 0.000 2.522 262 C HA 0.480 4.936 4.460 -0.007 0.000 0.271 262 C C 1.578 176.613 174.990 0.076 0.000 1.425 262 C CA 0.488 59.556 59.018 0.084 0.000 1.751 262 C CB -0.931 26.875 27.740 0.109 0.000 1.775 262 C HN 1.124 nan 8.230 nan 0.000 0.557 263 G N -0.212 108.636 108.800 0.080 0.000 2.562 263 G HA2 -0.275 3.681 3.960 -0.007 0.000 0.250 263 G HA3 -0.275 3.681 3.960 -0.007 0.000 0.250 263 G C -0.141 174.800 174.900 0.068 0.000 1.269 263 G CA 0.023 45.170 45.100 0.078 0.000 0.919 263 G HN 1.284 nan 8.290 nan 0.000 0.574 264 C N 2.506 121.826 119.300 0.033 0.000 2.415 264 C HA 0.842 5.298 4.460 -0.007 0.000 0.369 264 C C 0.295 175.257 174.990 -0.047 0.000 1.279 264 C CA -0.509 58.506 59.018 -0.006 0.000 1.886 264 C CB -0.416 27.301 27.740 -0.039 0.000 2.468 264 C HN 0.752 nan 8.230 nan 0.000 0.553 265 R N 5.430 125.874 120.500 -0.094 0.000 2.744 265 R HA 0.674 5.010 4.340 -0.007 0.000 0.279 265 R C -1.302 174.747 176.300 -0.418 0.000 0.977 265 R CA -0.626 55.314 56.100 -0.266 0.000 0.906 265 R CB 1.542 31.719 30.300 -0.206 0.000 1.197 265 R HN 0.750 nan 8.270 nan 0.000 0.463 266 I N 2.606 122.798 120.570 -0.629 0.000 2.499 266 I HA 0.439 4.605 4.170 -0.007 0.000 0.288 266 I C -1.136 174.624 176.117 -0.594 0.000 1.048 266 I CA -0.801 60.230 61.300 -0.448 0.000 1.062 266 I CB 1.654 39.538 38.000 -0.194 0.000 1.238 266 I HN 0.446 nan 8.210 nan 0.000 0.426 267 Y N 3.661 123.986 120.300 0.041 0.000 2.492 267 Y HA 0.393 4.939 4.550 -0.007 0.000 0.346 267 Y C 0.024 175.986 175.900 0.103 0.000 0.997 267 Y CA -1.151 56.990 58.100 0.069 0.000 1.025 267 Y CB 1.679 40.153 38.460 0.025 0.000 1.263 267 Y HN 0.443 nan 8.280 nan 0.000 0.454 268 N N 2.586 121.507 118.700 0.369 0.000 2.529 268 N HA 0.380 5.116 4.740 -0.007 0.000 0.278 268 N C -1.139 174.578 175.510 0.345 0.000 1.146 268 N CA -0.147 53.161 53.050 0.431 0.000 0.980 268 N CB 1.087 39.854 38.487 0.466 0.000 1.124 268 N HN 0.570 nan 8.380 nan 0.000 0.458 269 L N 1.677 123.138 121.223 0.396 0.000 2.366 269 L HA 0.570 4.906 4.340 -0.007 0.000 0.266 269 L C 0.597 177.745 176.870 0.464 0.000 1.010 269 L CA -0.540 54.453 54.840 0.255 0.000 0.879 269 L CB 1.130 43.190 42.059 0.001 0.000 1.228 269 L HN 0.536 nan 8.230 nan 0.000 0.439 270 G N -0.161 108.864 108.800 0.374 0.000 2.687 270 G HA2 0.417 4.372 3.960 -0.007 0.000 0.291 270 G HA3 0.417 4.372 3.960 -0.007 0.000 0.291 270 G C 0.396 175.368 174.900 0.119 0.000 1.420 270 G CA 0.268 45.447 45.100 0.132 0.000 0.796 270 G HN 0.352 nan 8.290 nan 0.000 0.485 271 T N -3.857 110.713 114.554 0.027 0.000 3.037 271 T HA 0.389 4.735 4.350 -0.007 0.000 0.252 271 T C 1.838 176.505 174.700 -0.054 0.000 1.073 271 T CA 1.218 63.319 62.100 0.001 0.000 1.091 271 T CB 0.281 69.176 68.868 0.044 0.000 0.935 271 T HN 2.418 nan 8.240 nan 0.000 0.488 272 G N 0.701 109.445 108.800 -0.094 0.000 2.175 272 G HA2 -0.191 3.765 3.960 -0.007 0.000 0.244 272 G HA3 -0.191 3.765 3.960 -0.007 0.000 0.244 272 G C 0.163 174.993 174.900 -0.117 0.000 0.982 272 G CA 0.156 45.212 45.100 -0.075 0.000 0.641 272 G HN 0.769 nan 8.290 nan 0.000 0.527 273 T N 0.755 115.206 114.554 -0.171 0.000 2.807 273 T HA 0.639 4.985 4.350 -0.007 0.000 0.279 273 T C 0.447 174.896 174.700 -0.420 0.000 0.993 273 T CA 0.256 62.144 62.100 -0.353 0.000 0.970 273 T CB 1.871 70.549 68.868 -0.317 0.000 0.950 273 T HN 1.044 nan 8.240 nan 0.000 0.441 274 G N 1.828 110.244 108.800 -0.639 0.000 2.356 274 G HA2 0.613 4.569 3.960 -0.007 0.000 0.322 274 G HA3 0.613 4.569 3.960 -0.007 0.000 0.322 274 G C -1.628 172.960 174.900 -0.519 0.000 1.125 274 G CA -0.337 44.495 45.100 -0.446 0.000 0.885 274 G HN 0.566 nan 8.290 nan 0.000 0.467 275 Y N 0.489 120.832 120.300 0.072 0.000 2.462 275 Y HA 0.521 5.067 4.550 -0.007 0.000 0.346 275 Y C 0.799 176.787 175.900 0.146 0.000 0.976 275 Y CA -0.923 57.242 58.100 0.110 0.000 1.044 275 Y CB 2.368 40.926 38.460 0.164 0.000 1.230 275 Y HN 0.725 nan 8.280 nan 0.000 0.455 276 S N -0.017 115.826 115.700 0.237 0.000 2.681 276 S HA 0.310 4.776 4.470 -0.007 0.000 0.270 276 S C 0.890 175.554 174.600 0.107 0.000 1.209 276 S CA -0.568 57.718 58.200 0.144 0.000 0.988 276 S CB 0.939 64.184 63.200 0.075 0.000 1.006 276 S HN 0.440 nan 8.310 nan 0.000 0.558 277 V N 1.292 121.229 119.914 0.038 0.000 2.287 277 V HA -0.190 3.925 4.120 -0.007 0.000 0.248 277 V C 2.420 178.430 176.094 -0.141 0.000 1.053 277 V CA 2.121 64.385 62.300 -0.059 0.000 1.027 277 V CB -1.282 30.477 31.823 -0.106 0.000 0.646 277 V HN 0.787 nan 8.190 nan 0.000 0.447 278 L N -0.594 120.541 121.223 -0.147 0.000 2.083 278 L HA -0.230 4.106 4.340 -0.007 0.000 0.209 278 L C 2.644 179.453 176.870 -0.101 0.000 1.083 278 L CA 1.578 56.311 54.840 -0.179 0.000 0.752 278 L CB -0.773 41.202 42.059 -0.140 0.000 0.899 278 L HN 0.387 nan 8.230 nan 0.000 0.433 279 Q N -0.708 119.068 119.800 -0.039 0.000 2.119 279 Q HA -0.162 4.174 4.340 -0.007 0.000 0.201 279 Q C 2.340 178.264 176.000 -0.127 0.000 0.972 279 Q CA 1.150 56.936 55.803 -0.029 0.000 0.847 279 Q CB -0.055 28.744 28.738 0.102 0.000 0.903 279 Q HN 0.434 nan 8.270 nan 0.000 0.433 280 M N -0.169 119.341 119.600 -0.150 0.000 2.132 280 M HA -0.110 4.366 4.480 -0.007 0.000 0.263 280 M C 2.282 178.457 176.300 -0.208 0.000 1.065 280 M CA 1.049 56.199 55.300 -0.251 0.000 1.122 280 M CB -0.839 31.556 32.600 -0.342 0.000 1.365 280 M HN 0.067 nan 8.290 nan 0.000 0.411 281 V N 0.577 120.387 119.914 -0.175 0.000 2.287 281 V HA -0.304 3.811 4.120 -0.007 0.000 0.248 281 V C 2.538 178.562 176.094 -0.118 0.000 1.053 281 V CA 2.194 64.411 62.300 -0.139 0.000 1.027 281 V CB -0.971 30.768 31.823 -0.139 0.000 0.646 281 V HN 0.562 nan 8.190 nan 0.000 0.447 282 Q N 0.102 119.838 119.800 -0.108 0.000 2.096 282 Q HA -0.226 4.110 4.340 -0.007 0.000 0.204 282 Q C 2.181 178.105 176.000 -0.126 0.000 0.982 282 Q CA 2.133 57.881 55.803 -0.093 0.000 0.850 282 Q CB -0.306 28.393 28.738 -0.066 0.000 0.901 282 Q HN 0.621 nan 8.270 nan 0.000 0.422 283 A N 0.419 123.142 122.820 -0.163 0.000 1.969 283 A HA -0.132 4.184 4.320 -0.007 0.000 0.218 283 A C 2.010 179.486 177.584 -0.179 0.000 1.169 283 A CA 1.250 53.177 52.037 -0.182 0.000 0.635 283 A CB -0.337 18.513 19.000 -0.250 0.000 0.810 283 A HN 0.417 nan 8.150 nan 0.000 0.445 284 M N -0.443 119.046 119.600 -0.184 0.000 2.200 284 M HA -0.070 4.405 4.480 -0.007 0.000 0.265 284 M C 1.857 177.996 176.300 -0.268 0.000 1.066 284 M CA 1.216 56.394 55.300 -0.203 0.000 1.127 284 M CB -1.271 31.230 32.600 -0.165 0.000 1.379 284 M HN 0.533 nan 8.290 nan 0.000 0.420 285 E N 0.135 120.211 120.200 -0.208 0.000 2.051 285 E HA -0.232 4.114 4.350 -0.007 0.000 0.192 285 E C 2.056 178.523 176.600 -0.222 0.000 0.991 285 E CA 1.234 57.509 56.400 -0.208 0.000 0.799 285 E CB -0.147 29.476 29.700 -0.128 0.000 0.748 285 E HN 0.430 nan 8.360 nan 0.000 0.449 286 K N 0.736 121.029 120.400 -0.178 0.000 2.057 286 K HA -0.148 4.168 4.320 -0.007 0.000 0.207 286 K C 2.102 178.589 176.600 -0.187 0.000 1.049 286 K CA 1.239 57.433 56.287 -0.154 0.000 0.931 286 K CB -0.083 32.348 32.500 -0.116 0.000 0.714 286 K HN 0.078 nan 8.250 nan 0.000 0.440 287 A N 0.811 123.494 122.820 -0.227 0.000 1.897 287 A HA -0.126 4.190 4.320 -0.007 0.000 0.215 287 A C 2.110 179.413 177.584 -0.469 0.000 1.181 287 A CA 1.977 53.876 52.037 -0.230 0.000 0.620 287 A CB -0.623 18.285 19.000 -0.153 0.000 0.821 287 A HN 0.559 nan 8.150 nan 0.000 0.443 288 S N -1.787 113.417 115.700 -0.826 0.000 2.446 288 S HA 0.321 4.787 4.470 -0.007 0.000 0.225 288 S C 1.554 175.735 174.600 -0.699 0.000 1.016 288 S CA 1.230 58.517 58.200 -1.520 0.000 0.943 288 S CB -0.485 61.537 63.200 -1.963 0.000 0.786 288 S HN 1.964 nan 8.310 nan 0.000 0.508 289 G N 1.280 109.840 108.800 -0.399 0.000 2.153 289 G HA2 -0.212 3.743 3.960 -0.007 0.000 0.252 289 G HA3 -0.212 3.743 3.960 -0.007 0.000 0.252 289 G C -0.152 174.639 174.900 -0.181 0.000 0.994 289 G CA 0.434 45.411 45.100 -0.206 0.000 0.698 289 G HN 0.603 nan 8.290 nan 0.000 0.521 290 K N -0.054 120.195 120.400 -0.253 0.000 2.375 290 K HA 0.466 4.782 4.320 -0.007 0.000 0.249 290 K C -0.062 176.448 176.600 -0.151 0.000 0.942 290 K CA -1.031 55.149 56.287 -0.178 0.000 0.806 290 K CB 1.851 34.238 32.500 -0.188 0.000 1.227 290 K HN 0.022 nan 8.250 nan 0.000 0.430 291 K N 1.972 122.316 120.400 -0.093 0.000 2.270 291 K HA 0.333 4.649 4.320 -0.007 0.000 0.276 291 K C 0.123 176.690 176.600 -0.055 0.000 1.023 291 K CA -0.177 56.070 56.287 -0.067 0.000 0.955 291 K CB 0.551 33.023 32.500 -0.047 0.000 0.975 291 K HN 0.526 nan 8.250 nan 0.000 0.471 292 I N 5.243 125.796 120.570 -0.029 0.000 2.464 292 I HA 0.172 4.338 4.170 -0.007 0.000 0.277 292 I C -2.125 174.036 176.117 0.073 0.000 1.040 292 I CA -2.160 59.145 61.300 0.008 0.000 1.153 292 I CB 1.525 39.519 38.000 -0.010 0.000 1.274 292 I HN 0.255 nan 8.210 nan 0.000 0.469 293 P HA 0.258 nan 4.420 nan 0.000 0.272 293 P C -1.369 176.006 177.300 0.125 0.000 1.240 293 P CA 0.040 63.147 63.100 0.013 0.000 0.791 293 P CB 0.461 32.143 31.700 -0.029 0.000 0.978 294 Y N -2.218 118.077 120.300 -0.008 0.000 2.641 294 Y HA 0.641 5.187 4.550 -0.007 0.000 0.333 294 Y C -1.344 174.550 175.900 -0.011 0.000 1.174 294 Y CA -1.339 56.752 58.100 -0.014 0.000 1.057 294 Y CB 1.473 39.911 38.460 -0.037 0.000 1.322 294 Y HN 0.437 nan 8.280 nan 0.000 0.457 295 K N 1.739 122.265 120.400 0.210 0.000 2.427 295 K HA 0.769 5.085 4.320 -0.007 0.000 0.252 295 K C -2.051 174.675 176.600 0.209 0.000 0.931 295 K CA -0.959 55.403 56.287 0.126 0.000 0.793 295 K CB 2.593 35.125 32.500 0.052 0.000 1.211 295 K HN 0.629 nan 8.250 nan 0.000 0.426 296 V N 3.980 124.006 119.914 0.187 0.000 2.432 296 V HA 0.235 4.351 4.120 -0.007 0.000 0.271 296 V C 0.469 176.634 176.094 0.118 0.000 1.046 296 V CA -0.429 61.967 62.300 0.160 0.000 0.945 296 V CB 0.611 32.524 31.823 0.150 0.000 0.992 296 V HN 0.681 nan 8.190 nan 0.000 0.471 297 V N 2.432 122.431 119.914 0.141 0.000 3.184 297 V HA 0.991 5.107 4.120 -0.007 0.000 0.308 297 V C 0.453 176.619 176.094 0.119 0.000 1.243 297 V CA -0.908 61.468 62.300 0.126 0.000 1.058 297 V CB 1.388 33.306 31.823 0.159 0.000 1.183 297 V HN 0.931 nan 8.190 nan 0.000 0.471 298 A N 0.273 123.137 122.820 0.073 0.000 2.466 298 A HA 0.422 4.738 4.320 -0.007 0.000 0.238 298 A C 0.640 178.253 177.584 0.048 0.000 1.074 298 A CA -0.159 51.897 52.037 0.032 0.000 0.774 298 A CB -0.287 18.708 19.000 -0.008 0.000 1.015 298 A HN 0.841 nan 8.150 nan 0.000 0.498 299 R N -0.196 120.318 120.500 0.025 0.000 2.734 299 R HA 0.163 4.499 4.340 -0.007 0.000 0.266 299 R C 0.513 176.807 176.300 -0.011 0.000 1.044 299 R CA 0.048 56.193 56.100 0.075 0.000 1.128 299 R CB 0.372 30.684 30.300 0.019 0.000 1.010 299 R HN 0.754 nan 8.270 nan 0.000 0.461 300 R N 1.876 122.374 120.500 -0.003 0.000 2.297 300 R HA 0.013 4.349 4.340 -0.007 0.000 0.308 300 R C -0.389 175.885 176.300 -0.044 0.000 1.029 300 R CA -0.380 55.612 56.100 -0.180 0.000 0.929 300 R CB 0.850 30.980 30.300 -0.284 0.000 1.046 300 R HN 0.646 nan 8.270 nan 0.000 0.461 301 E N 3.249 123.406 120.200 -0.072 0.000 2.529 301 E HA -0.053 4.293 4.350 -0.007 0.000 0.259 301 E C 0.375 176.969 176.600 -0.009 0.000 0.966 301 E CA 1.104 57.487 56.400 -0.028 0.000 0.937 301 E CB 0.224 29.899 29.700 -0.041 0.000 0.923 301 E HN 0.892 nan 8.360 nan 0.000 0.468 302 G N 3.781 112.590 108.800 0.015 0.000 2.162 302 G HA2 -0.265 3.691 3.960 -0.007 0.000 0.260 302 G HA3 -0.265 3.691 3.960 -0.007 0.000 0.260 302 G C -0.066 174.847 174.900 0.021 0.000 0.976 302 G CA 0.236 45.343 45.100 0.013 0.000 0.655 302 G HN 0.712 nan 8.290 nan 0.000 0.533 303 D N 0.448 120.879 120.400 0.052 0.000 2.389 303 D HA 0.426 5.062 4.640 -0.007 0.000 0.247 303 D C 1.102 177.384 176.300 -0.029 0.000 1.128 303 D CA 0.588 54.606 54.000 0.029 0.000 0.884 303 D CB 1.509 42.368 40.800 0.097 0.000 1.194 303 D HN 0.813 nan 8.370 nan 0.000 0.441 304 V N 1.054 120.904 119.914 -0.105 0.000 2.863 304 V HA 0.638 4.754 4.120 -0.007 0.000 0.307 304 V C 1.119 177.014 176.094 -0.333 0.000 1.061 304 V CA 0.011 62.228 62.300 -0.138 0.000 1.024 304 V CB 1.367 33.136 31.823 -0.090 0.000 1.049 304 V HN 0.556 nan 8.190 nan 0.000 0.471 305 A N 3.346 126.001 122.820 -0.274 0.000 1.855 305 A HA 0.573 4.889 4.320 -0.007 0.000 0.215 305 A C 1.319 178.786 177.584 -0.195 0.000 1.191 305 A CA 1.488 53.316 52.037 -0.348 0.000 0.613 305 A CB -0.591 18.400 19.000 -0.016 0.000 0.829 305 A HN 2.198 nan 8.150 nan 0.000 0.442 306 A N -2.499 120.272 122.820 -0.082 0.000 2.520 306 A HA 0.553 4.869 4.320 -0.007 0.000 0.298 306 A C -0.930 176.638 177.584 -0.027 0.000 1.051 306 A CA 0.150 52.187 52.037 -0.000 0.000 0.690 306 A CB 1.019 20.077 19.000 0.097 0.000 1.281 306 A HN 1.259 nan 8.150 nan 0.000 0.402 307 C N 2.549 121.869 119.300 0.034 0.000 2.701 307 C HA 0.922 5.378 4.460 -0.007 0.000 0.336 307 C C -1.953 173.132 174.990 0.157 0.000 1.123 307 C CA -0.650 58.361 59.018 -0.012 0.000 1.326 307 C CB 0.331 28.066 27.740 -0.009 0.000 1.833 307 C HN 1.524 nan 8.230 nan 0.000 0.473 308 Y N 2.829 123.160 120.300 0.053 0.000 2.604 308 Y HA 0.781 5.327 4.550 -0.007 0.000 0.331 308 Y C -0.402 175.344 175.900 -0.256 0.000 1.158 308 Y CA -0.425 57.627 58.100 -0.079 0.000 1.056 308 Y CB 0.438 38.813 38.460 -0.140 0.000 1.330 308 Y HN 0.966 nan 8.280 nan 0.000 0.457 309 A N 1.981 124.432 122.820 -0.615 0.000 2.271 309 A HA 0.511 4.827 4.320 -0.007 0.000 0.288 309 A C -0.639 176.799 177.584 -0.243 0.000 1.094 309 A CA -0.689 50.907 52.037 -0.735 0.000 0.828 309 A CB 0.582 18.745 19.000 -1.395 0.000 1.091 309 A HN 0.757 nan 8.150 nan 0.000 0.493 310 N N 0.950 119.565 118.700 -0.142 0.000 2.558 310 N HA 0.331 5.066 4.740 -0.007 0.000 0.242 310 N C -2.461 173.058 175.510 0.015 0.000 0.979 310 N CA -1.948 51.089 53.050 -0.021 0.000 0.931 310 N CB 1.657 40.161 38.487 0.028 0.000 1.122 310 N HN 0.259 nan 8.380 nan 0.000 0.508 311 P HA 0.115 nan 4.420 nan 0.000 0.261 311 P C 0.636 178.001 177.300 0.108 0.000 1.352 311 P CA 0.065 63.218 63.100 0.089 0.000 0.891 311 P CB 0.098 31.831 31.700 0.056 0.000 1.383 312 S N 0.011 115.763 115.700 0.085 0.000 2.383 312 S HA -0.140 4.326 4.470 -0.007 0.000 0.227 312 S C 1.850 176.515 174.600 0.109 0.000 1.026 312 S CA 0.597 58.845 58.200 0.079 0.000 0.981 312 S CB -1.445 61.792 63.200 0.062 0.000 0.818 312 S HN 0.061 nan 8.310 nan 0.000 0.472 313 L N 2.314 123.632 121.223 0.157 0.000 2.012 313 L HA 0.017 4.353 4.340 -0.007 0.000 0.210 313 L C 2.690 179.658 176.870 0.163 0.000 1.073 313 L CA 1.826 56.792 54.840 0.210 0.000 0.748 313 L CB -1.179 41.065 42.059 0.308 0.000 0.891 313 L HN 0.347 nan 8.230 nan 0.000 0.431 314 A N -0.758 122.162 122.820 0.166 0.000 1.933 314 A HA -0.259 4.057 4.320 -0.007 0.000 0.218 314 A C 2.111 179.738 177.584 0.071 0.000 1.175 314 A CA 1.680 53.731 52.037 0.024 0.000 0.628 314 A CB -0.638 18.521 19.000 0.266 0.000 0.814 314 A HN 0.746 nan 8.150 nan 0.000 0.444 315 Q N -0.265 119.601 119.800 0.110 0.000 2.119 315 Q HA -0.197 4.139 4.340 -0.007 0.000 0.201 315 Q C 1.675 177.692 176.000 0.028 0.000 0.972 315 Q CA 1.583 57.420 55.803 0.055 0.000 0.847 315 Q CB -0.423 28.320 28.738 0.009 0.000 0.903 315 Q HN 0.771 nan 8.270 nan 0.000 0.433 316 E N 1.404 121.624 120.200 0.034 0.000 2.028 316 E HA -0.127 4.218 4.350 -0.007 0.000 0.190 316 E C 2.008 178.618 176.600 0.018 0.000 0.984 316 E CA 1.289 57.709 56.400 0.033 0.000 0.800 316 E CB 0.098 29.831 29.700 0.055 0.000 0.758 316 E HN 0.410 nan 8.360 nan 0.000 0.448 317 E N 0.140 120.335 120.200 -0.007 0.000 2.086 317 E HA -0.075 4.271 4.350 -0.007 0.000 0.190 317 E C 1.907 178.417 176.600 -0.151 0.000 0.975 317 E CA 0.332 56.714 56.400 -0.029 0.000 0.813 317 E CB 0.143 29.916 29.700 0.121 0.000 0.768 317 E HN 0.052 nan 8.360 nan 0.000 0.457 318 L N -0.195 120.833 121.223 -0.326 0.000 2.270 318 L HA 0.127 4.463 4.340 -0.007 0.000 0.210 318 L C 1.238 178.089 176.870 -0.031 0.000 1.104 318 L CA 1.525 56.201 54.840 -0.273 0.000 0.804 318 L CB -0.164 41.649 42.059 -0.411 0.000 0.937 318 L HN 0.283 nan 8.230 nan 0.000 0.450 319 G N -1.609 107.201 108.800 0.017 0.000 2.182 319 G HA2 -0.318 3.638 3.960 -0.007 0.000 0.248 319 G HA3 -0.318 3.638 3.960 -0.007 0.000 0.248 319 G C -0.306 174.674 174.900 0.134 0.000 1.042 319 G CA 0.353 45.488 45.100 0.058 0.000 0.775 319 G HN 0.367 nan 8.290 nan 0.000 0.501 320 W N 0.010 121.267 121.300 -0.071 0.000 3.022 320 W HA 0.710 5.366 4.660 -0.006 0.000 0.335 320 W C -0.492 176.005 176.519 -0.036 0.000 1.133 320 W CA -0.370 56.946 57.345 -0.048 0.000 1.219 320 W CB 2.028 31.452 29.460 -0.060 0.000 1.409 320 W HN 0.481 nan 8.180 nan 0.000 0.507 321 T N 3.463 117.385 114.554 -1.053 0.000 2.916 321 T HA 0.648 4.994 4.350 -0.007 0.000 0.305 321 T C -1.092 172.731 174.700 -1.461 0.000 1.119 321 T CA -0.445 60.955 62.100 -1.167 0.000 1.008 321 T CB 1.035 69.610 68.868 -0.488 0.000 1.129 321 T HN 0.838 nan 8.240 nan 0.000 0.480 322 A N 2.543 124.657 122.820 -1.177 0.000 2.410 322 A HA 0.619 4.934 4.320 -0.007 0.000 0.292 322 A C 1.424 178.821 177.584 -0.312 0.000 1.232 322 A CA 0.224 51.906 52.037 -0.591 0.000 0.893 322 A CB -0.379 18.488 19.000 -0.223 0.000 1.131 322 A HN 1.132 nan 8.150 nan 0.000 0.530 323 A N 3.397 126.064 122.820 -0.255 0.000 2.067 323 A HA 0.280 4.596 4.320 -0.007 0.000 0.217 323 A C 0.756 178.281 177.584 -0.098 0.000 1.156 323 A CA 0.515 52.453 52.037 -0.165 0.000 0.683 323 A CB -0.241 18.668 19.000 -0.152 0.000 0.808 323 A HN 0.723 nan 8.150 nan 0.000 0.455 324 L N 0.198 121.379 121.223 -0.070 0.000 2.275 324 L HA 0.563 4.898 4.340 -0.007 0.000 0.288 324 L C 0.906 177.813 176.870 0.063 0.000 1.046 324 L CA -0.656 54.172 54.840 -0.021 0.000 0.805 324 L CB 1.244 43.236 42.059 -0.112 0.000 1.193 324 L HN 0.213 nan 8.230 nan 0.000 0.426 325 G N 1.232 110.065 108.800 0.055 0.000 2.557 325 G HA2 0.292 4.247 3.960 -0.007 0.000 0.292 325 G HA3 0.292 4.247 3.960 -0.007 0.000 0.292 325 G C 0.622 175.570 174.900 0.080 0.000 1.237 325 G CA -0.638 44.506 45.100 0.073 0.000 0.978 325 G HN 0.588 nan 8.290 nan 0.000 0.498 326 L N -0.478 120.770 121.223 0.043 0.000 2.012 326 L HA -0.094 4.242 4.340 -0.007 0.000 0.210 326 L C 2.161 178.984 176.870 -0.078 0.000 1.073 326 L CA 2.399 57.192 54.840 -0.078 0.000 0.748 326 L CB -0.502 41.359 42.059 -0.329 0.000 0.891 326 L HN 0.487 nan 8.230 nan 0.000 0.431 327 D N -0.881 119.486 120.400 -0.054 0.000 2.144 327 D HA -0.149 4.487 4.640 -0.007 0.000 0.199 327 D C 2.303 178.608 176.300 0.009 0.000 0.984 327 D CA 0.658 54.634 54.000 -0.040 0.000 0.834 327 D CB -0.160 40.620 40.800 -0.033 0.000 0.955 327 D HN 0.189 nan 8.370 nan 0.000 0.465 328 R N 0.209 120.736 120.500 0.046 0.000 2.083 328 R HA -0.016 4.319 4.340 -0.007 0.000 0.237 328 R C 2.351 178.752 176.300 0.168 0.000 1.137 328 R CA 0.748 56.910 56.100 0.104 0.000 0.951 328 R CB -0.717 29.645 30.300 0.103 0.000 0.851 328 R HN 0.326 nan 8.270 nan 0.000 0.434 329 M N -0.805 118.885 119.600 0.151 0.000 2.080 329 M HA -0.240 4.236 4.480 -0.007 0.000 0.260 329 M C 2.587 178.874 176.300 -0.021 0.000 1.068 329 M CA 1.646 56.954 55.300 0.013 0.000 1.109 329 M CB -0.362 32.227 32.600 -0.019 0.000 1.342 329 M HN 0.151 nan 8.290 nan 0.000 0.405 330 C N 0.276 119.565 119.300 -0.018 0.000 2.446 330 C HA -0.104 4.352 4.460 -0.007 0.000 0.277 330 C C 2.420 177.456 174.990 0.077 0.000 1.275 330 C CA 0.868 59.879 59.018 -0.013 0.000 1.727 330 C CB -1.046 26.645 27.740 -0.081 0.000 2.010 330 C HN 0.557 nan 8.230 nan 0.000 0.486 331 E N 0.977 121.228 120.200 0.084 0.000 2.110 331 E HA -0.185 4.161 4.350 -0.007 0.000 0.193 331 E C 1.498 178.208 176.600 0.184 0.000 0.988 331 E CA 1.268 57.756 56.400 0.146 0.000 0.804 331 E CB -0.171 29.591 29.700 0.104 0.000 0.745 331 E HN 0.593 nan 8.360 nan 0.000 0.458 332 D N 0.434 120.927 120.400 0.154 0.000 2.149 332 D HA -0.111 4.525 4.640 -0.007 0.000 0.201 332 D C 1.898 178.301 176.300 0.172 0.000 0.972 332 D CA 0.486 54.585 54.000 0.165 0.000 0.835 332 D CB -0.125 40.813 40.800 0.229 0.000 0.966 332 D HN 0.076 nan 8.370 nan 0.000 0.476 333 L N 0.070 121.380 121.223 0.145 0.000 2.056 333 L HA -0.055 4.281 4.340 -0.007 0.000 0.207 333 L C 2.026 179.050 176.870 0.256 0.000 1.078 333 L CA 1.567 56.518 54.840 0.186 0.000 0.749 333 L CB -0.747 41.378 42.059 0.110 0.000 0.901 333 L HN 0.222 nan 8.230 nan 0.000 0.433 334 W N 0.971 122.291 121.300 0.034 0.000 2.358 334 W HA -0.251 4.405 4.660 -0.007 0.000 0.303 334 W C 2.622 179.148 176.519 0.012 0.000 1.208 334 W CA 1.626 58.972 57.345 0.002 0.000 1.274 334 W CB -0.083 29.366 29.460 -0.018 0.000 1.138 334 W HN 0.263 nan 8.180 nan 0.000 0.515 335 R N 0.594 121.088 120.500 -0.010 0.000 2.091 335 R HA -0.265 4.071 4.340 -0.007 0.000 0.238 335 R C 2.415 178.654 176.300 -0.103 0.000 1.136 335 R CA 2.271 58.307 56.100 -0.106 0.000 0.959 335 R CB -1.538 28.782 30.300 0.035 0.000 0.856 335 R HN 0.440 nan 8.270 nan 0.000 0.437 336 W N 1.588 122.798 121.300 -0.151 0.000 2.358 336 W HA -0.256 4.400 4.660 -0.007 0.000 0.303 336 W C 1.709 178.076 176.519 -0.254 0.000 1.208 336 W CA 1.584 58.833 57.345 -0.160 0.000 1.274 336 W CB -0.281 29.120 29.460 -0.098 0.000 1.138 336 W HN 0.242 nan 8.180 nan 0.000 0.515 337 Q N 1.334 120.820 119.800 -0.524 0.000 2.050 337 Q HA -0.222 4.114 4.340 -0.007 0.000 0.202 337 Q C 2.390 177.948 176.000 -0.737 0.000 0.980 337 Q CA 2.531 57.915 55.803 -0.699 0.000 0.840 337 Q CB -0.603 27.921 28.738 -0.357 0.000 0.898 337 Q HN 0.269 nan 8.270 nan 0.000 0.424 338 K N -0.517 119.372 120.400 -0.852 0.000 2.025 338 K HA -0.124 4.192 4.320 -0.007 0.000 0.207 338 K C 2.083 178.377 176.600 -0.510 0.000 1.049 338 K CA 1.466 57.270 56.287 -0.805 0.000 0.933 338 K CB 0.012 31.898 32.500 -1.024 0.000 0.714 338 K HN 0.327 nan 8.250 nan 0.000 0.438 339 Q N -0.115 119.427 119.800 -0.430 0.000 2.364 339 Q HA -0.030 4.306 4.340 -0.007 0.000 0.207 339 Q C -0.145 175.642 176.000 -0.355 0.000 0.970 339 Q CA 0.662 56.286 55.803 -0.299 0.000 0.888 339 Q CB 0.202 28.835 28.738 -0.174 0.000 0.951 339 Q HN 0.299 nan 8.270 nan 0.000 0.469 340 N N 0.188 118.553 118.700 -0.558 0.000 2.733 340 N HA 0.126 4.862 4.740 -0.007 0.000 0.271 340 N C -2.417 172.682 175.510 -0.685 0.000 1.720 340 N CA -0.895 51.758 53.050 -0.662 0.000 0.803 340 N CB 1.363 39.202 38.487 -1.080 0.000 1.208 340 N HN -0.021 nan 8.380 nan 0.000 0.498 341 P HA -0.154 nan 4.420 nan 0.000 0.217 341 P C 0.939 178.026 177.300 -0.354 0.000 1.148 341 P CA 1.577 64.445 63.100 -0.385 0.000 0.834 341 P CB 0.186 31.724 31.700 -0.271 0.000 0.783 342 S N -2.650 112.839 115.700 -0.351 0.000 2.711 342 S HA 0.566 5.032 4.470 -0.007 0.000 0.247 342 S C 0.912 175.303 174.600 -0.349 0.000 1.079 342 S CA -0.099 57.928 58.200 -0.288 0.000 1.050 342 S CB -0.484 62.598 63.200 -0.197 0.000 0.885 342 S HN 0.433 nan 8.310 nan 0.000 0.498 343 G N 1.764 110.244 108.800 -0.533 0.000 2.539 343 G HA2 -0.230 3.726 3.960 -0.007 0.000 0.256 343 G HA3 -0.230 3.726 3.960 -0.007 0.000 0.256 343 G C -0.500 174.099 174.900 -0.502 0.000 1.233 343 G CA -0.289 44.458 45.100 -0.587 0.000 0.936 343 G HN 0.413 nan 8.290 nan 0.000 0.571 344 F N 1.774 121.565 119.950 -0.264 0.000 2.410 344 F HA 0.580 5.103 4.527 -0.006 0.000 0.334 344 F C 1.293 176.603 175.800 -0.817 0.000 1.134 344 F CA 0.720 58.482 58.000 -0.397 0.000 1.227 344 F CB 1.423 40.200 39.000 -0.372 0.000 1.194 344 F HN 0.901 nan 8.300 nan 0.000 0.571 345 G N -0.049 108.590 108.800 -0.269 0.000 2.690 345 G HA2 0.522 4.477 3.960 -0.007 0.000 0.293 345 G HA3 0.522 4.477 3.960 -0.007 0.000 0.293 345 G C -0.998 174.009 174.900 0.178 0.000 1.399 345 G CA -0.858 44.157 45.100 -0.143 0.000 0.890 345 G HN 0.710 nan 8.290 nan 0.000 0.485 346 T N -1.183 113.568 114.554 0.328 0.000 2.860 346 T HA 0.401 4.747 4.350 -0.007 0.000 0.299 346 T C 0.458 175.225 174.700 0.112 0.000 1.045 346 T CA -0.262 61.976 62.100 0.229 0.000 1.071 346 T CB 1.020 69.985 68.868 0.162 0.000 0.985 346 T HN 0.544 nan 8.240 nan 0.000 0.537 347 Q N 0.613 120.457 119.800 0.075 0.000 2.386 347 Q HA 0.429 4.765 4.340 -0.007 0.000 0.282 347 Q C 0.505 176.524 176.000 0.033 0.000 1.050 347 Q CA -0.376 55.454 55.803 0.045 0.000 0.918 347 Q CB 0.505 29.261 28.738 0.029 0.000 1.266 347 Q HN 0.922 nan 8.270 nan 0.000 0.423 348 A N 0.000 122.833 122.820 0.022 0.000 2.254 348 A HA 0.000 4.316 4.320 -0.007 0.000 0.244 348 A CA 0.000 52.045 52.037 0.014 0.000 0.836 348 A CB 0.000 19.004 19.000 0.006 0.000 0.831 348 A HN 0.000 nan 8.150 nan 0.000 0.486