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 1tim_1_A DATA FIRST_RESID 1 DATA SEQUENCE APXRKFFVGG NWKMNGKRKS LGELIHTLDG AKLSADTEVV CGAPSIYLDF DATA SEQUENCE ARQKLDAKIG VAAQNCYKVP KGAFTGEISP AMIKDIGAAW VILGHSERRH DATA SEQUENCE VFGESDELIG QKVAHALAEG LGVIACIGEK LDEREAGITE KVVFQETKAI DATA SEQUENCE ADNVKDWSKV VLAYEPVWAI GTGKTATPQQ AQEVHEKLRG WLKTHVSDAV DATA SEQUENCE AVQSRIIYGG SVTGGNCKEL ASQHDVDGFL VGGASLKPEF VDIINAKH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.612 177.584 0.047 0.000 1.274 1 A CA 0.000 52.055 52.037 0.031 0.000 0.836 1 A CB 0.000 19.016 19.000 0.027 0.000 0.831 5 K N 0.924 121.436 120.400 0.188 0.000 2.419 5 K HA -0.183 4.136 4.320 -0.002 0.000 0.258 5 K C -0.164 176.647 176.600 0.352 0.000 1.089 5 K CA 0.479 56.910 56.287 0.240 0.000 1.180 5 K CB -0.067 32.558 32.500 0.208 0.000 0.778 5 K HN -0.098 nan 8.250 nan 0.000 0.492 6 F N 3.607 123.659 119.950 0.170 0.000 2.548 6 F HA -0.028 4.497 4.527 -0.002 0.000 0.403 6 F C -0.047 175.918 175.800 0.274 0.000 1.004 6 F CA -0.098 58.025 58.000 0.205 0.000 1.177 6 F CB -0.208 38.883 39.000 0.151 0.000 0.974 6 F HN 0.478 nan 8.300 nan 0.000 0.541 7 F N 5.904 125.735 119.950 -0.198 0.000 2.449 7 F HA 0.570 5.096 4.527 -0.001 0.000 0.342 7 F C -1.177 174.483 175.800 -0.234 0.000 1.127 7 F CA -0.812 57.078 58.000 -0.182 0.000 0.975 7 F CB 1.045 39.998 39.000 -0.078 0.000 1.146 7 F HN 0.054 nan 8.300 nan 0.000 0.444 8 V N 4.879 124.309 119.914 -0.806 0.000 2.417 8 V HA 0.637 4.757 4.120 -0.002 0.000 0.291 8 V C 0.176 175.864 176.094 -0.676 0.000 1.024 8 V CA -0.743 61.219 62.300 -0.564 0.000 0.861 8 V CB 1.398 32.967 31.823 -0.423 0.000 0.985 8 V HN 0.906 nan 8.190 nan 0.000 0.436 9 G N 2.432 111.017 108.800 -0.359 0.000 2.370 9 G HA2 0.579 4.538 3.960 -0.002 0.000 0.317 9 G HA3 0.579 4.538 3.960 -0.002 0.000 0.317 9 G C -0.012 174.795 174.900 -0.154 0.000 1.162 9 G CA -0.461 44.465 45.100 -0.290 0.000 0.922 9 G HN 1.035 nan 8.290 nan 0.000 0.454 10 G N 1.525 110.177 108.800 -0.246 0.000 2.603 10 G HA2 0.379 4.338 3.960 -0.002 0.000 0.324 10 G HA3 0.379 4.338 3.960 -0.002 0.000 0.324 10 G C -0.482 174.130 174.900 -0.480 0.000 1.178 10 G CA -0.597 44.187 45.100 -0.528 0.000 1.023 10 G HN 0.564 nan 8.290 nan 0.000 0.482 11 N N 2.454 121.001 118.700 -0.255 0.000 2.469 11 N HA 0.144 4.883 4.740 -0.002 0.000 0.253 11 N C 0.606 176.153 175.510 0.062 0.000 0.970 11 N CA -1.171 51.783 53.050 -0.159 0.000 0.940 11 N CB 0.728 39.184 38.487 -0.052 0.000 1.128 11 N HN 0.418 nan 8.380 nan 0.000 0.503 12 W N 3.631 124.880 121.300 -0.085 0.000 2.525 12 W HA 0.106 4.765 4.660 -0.001 0.000 0.259 12 W C 1.053 177.554 176.519 -0.031 0.000 1.253 12 W CA -0.146 57.166 57.345 -0.056 0.000 1.262 12 W CB -0.790 28.666 29.460 -0.006 0.000 1.122 12 W HN 0.597 nan 8.180 nan 0.000 0.607 13 K N -1.898 118.604 120.400 0.170 0.000 1.792 13 K HA -0.310 4.009 4.320 -0.002 0.000 0.412 13 K C 0.226 176.879 176.600 0.088 0.000 1.788 13 K CA 1.400 57.731 56.287 0.073 0.000 0.707 13 K CB -1.449 31.058 32.500 0.013 0.000 1.113 13 K HN -0.018 nan 8.250 nan 0.000 0.728 14 M N 1.993 121.618 119.600 0.042 0.000 2.986 14 M HA 0.271 4.750 4.480 -0.002 0.000 0.241 14 M C -1.263 175.055 176.300 0.029 0.000 1.191 14 M CA -0.091 55.226 55.300 0.028 0.000 1.143 14 M CB -0.341 32.262 32.600 0.005 0.000 1.242 14 M HN 0.521 nan 8.290 nan 0.000 0.543 15 N N -0.061 118.676 118.700 0.062 0.000 3.316 15 N HA 0.831 5.570 4.740 -0.002 0.000 0.300 15 N C -1.110 174.445 175.510 0.074 0.000 1.567 15 N CA 0.358 53.433 53.050 0.041 0.000 0.821 15 N CB 1.524 40.017 38.487 0.011 0.000 1.748 15 N HN 0.512 nan 8.380 nan 0.000 0.603 16 G N 0.806 109.607 108.800 0.001 0.000 3.138 16 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.685 16 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.685 16 G C -0.990 173.942 174.900 0.053 0.000 0.995 16 G CA -0.309 44.762 45.100 -0.047 0.000 0.849 16 G HN 0.460 nan 8.290 nan 0.000 0.537 17 K N 1.505 121.869 120.400 -0.060 0.000 2.211 17 K HA 0.486 4.805 4.320 -0.002 0.000 0.237 17 K C 1.619 178.050 176.600 -0.282 0.000 1.002 17 K CA -1.273 54.979 56.287 -0.058 0.000 0.885 17 K CB 0.849 33.316 32.500 -0.055 0.000 1.136 17 K HN 0.347 nan 8.250 nan 0.000 0.448 18 R N 1.840 122.128 120.500 -0.354 0.000 2.154 18 R HA -0.252 4.087 4.340 -0.002 0.000 0.236 18 R C 1.929 178.036 176.300 -0.322 0.000 1.121 18 R CA 2.223 57.989 56.100 -0.556 0.000 0.915 18 R CB -0.960 29.103 30.300 -0.395 0.000 0.856 18 R HN 0.739 nan 8.270 nan 0.000 0.431 19 K N 0.694 120.982 120.400 -0.187 0.000 1.990 19 K HA -0.199 4.120 4.320 -0.002 0.000 0.225 19 K C 2.116 178.645 176.600 -0.119 0.000 1.053 19 K CA 2.394 58.612 56.287 -0.116 0.000 0.982 19 K CB -0.938 31.504 32.500 -0.097 0.000 0.734 19 K HN 0.261 nan 8.250 nan 0.000 0.448 20 S N 2.053 117.672 115.700 -0.135 0.000 2.378 20 S HA -0.231 4.238 4.470 -0.002 0.000 0.229 20 S C 2.193 176.682 174.600 -0.185 0.000 1.052 20 S CA 1.751 59.862 58.200 -0.149 0.000 1.084 20 S CB -1.121 61.989 63.200 -0.149 0.000 0.950 20 S HN 0.354 nan 8.310 nan 0.000 0.440 21 L N 1.745 122.835 121.223 -0.221 0.000 1.989 21 L HA -0.097 4.242 4.340 -0.002 0.000 0.211 21 L C 3.119 179.963 176.870 -0.043 0.000 1.071 21 L CA 1.620 56.302 54.840 -0.263 0.000 0.749 21 L CB -1.671 40.221 42.059 -0.278 0.000 0.890 21 L HN 0.574 nan 8.230 nan 0.000 0.431 22 G N -0.648 108.261 108.800 0.181 0.000 2.529 22 G HA2 -0.336 3.623 3.960 -0.002 0.000 0.219 22 G HA3 -0.336 3.623 3.960 -0.002 0.000 0.219 22 G C 1.349 176.303 174.900 0.091 0.000 1.177 22 G CA 1.081 46.333 45.100 0.253 0.000 0.773 22 G HN 0.410 nan 8.290 nan 0.000 0.573 23 E N -0.513 119.623 120.200 -0.107 0.000 2.026 23 E HA -0.167 4.182 4.350 -0.002 0.000 0.206 23 E C 2.501 179.079 176.600 -0.036 0.000 1.028 23 E CA 1.006 57.310 56.400 -0.161 0.000 0.845 23 E CB -0.307 29.308 29.700 -0.141 0.000 0.772 23 E HN 0.204 nan 8.360 nan 0.000 0.462 24 L N 1.346 122.518 121.223 -0.084 0.000 1.991 24 L HA -0.270 4.069 4.340 -0.002 0.000 0.221 24 L C 2.502 179.402 176.870 0.050 0.000 1.079 24 L CA 2.118 56.912 54.840 -0.075 0.000 0.778 24 L CB -1.174 40.716 42.059 -0.283 0.000 0.893 24 L HN 0.353 nan 8.230 nan 0.000 0.437 25 I N -2.867 117.743 120.570 0.067 0.000 2.099 25 I HA -0.362 3.807 4.170 -0.002 0.000 0.239 25 I C 2.411 178.613 176.117 0.141 0.000 1.066 25 I CA 1.678 63.070 61.300 0.152 0.000 1.324 25 I CB -1.331 36.743 38.000 0.124 0.000 1.037 25 I HN 0.233 nan 8.210 nan 0.000 0.401 26 H N 1.520 120.585 119.070 -0.009 0.000 2.267 26 H HA -0.173 4.382 4.556 -0.002 0.000 0.291 26 H C 2.497 177.831 175.328 0.010 0.000 1.094 26 H CA 2.674 58.717 56.048 -0.008 0.000 1.227 26 H CB -1.142 28.612 29.762 -0.015 0.000 1.351 26 H HN 0.373 nan 8.280 nan 0.000 0.483 27 T N 1.485 116.141 114.554 0.170 0.000 2.570 27 T HA -0.189 4.160 4.350 -0.002 0.000 0.266 27 T C 2.174 176.928 174.700 0.089 0.000 1.071 27 T CA 1.458 63.617 62.100 0.099 0.000 1.172 27 T CB -0.425 68.485 68.868 0.069 0.000 0.864 27 T HN 0.078 nan 8.240 nan 0.000 0.421 28 L N 1.438 122.733 121.223 0.120 0.000 2.051 28 L HA -0.175 4.164 4.340 -0.002 0.000 0.214 28 L C 2.290 179.198 176.870 0.063 0.000 1.076 28 L CA 1.971 56.884 54.840 0.122 0.000 0.758 28 L CB -1.535 40.662 42.059 0.229 0.000 0.890 28 L HN 0.316 nan 8.230 nan 0.000 0.433 29 D N -0.366 120.067 120.400 0.054 0.000 2.095 29 D HA -0.149 4.490 4.640 -0.002 0.000 0.192 29 D C 2.080 178.386 176.300 0.011 0.000 0.990 29 D CA 1.557 55.566 54.000 0.015 0.000 0.836 29 D CB -0.675 40.111 40.800 -0.024 0.000 0.979 29 D HN 0.315 nan 8.370 nan 0.000 0.447 30 G N 1.478 110.289 108.800 0.018 0.000 2.703 30 G HA2 -0.328 3.631 3.960 -0.002 0.000 0.222 30 G HA3 -0.328 3.631 3.960 -0.002 0.000 0.222 30 G C 0.833 175.739 174.900 0.011 0.000 1.183 30 G CA 1.691 46.801 45.100 0.017 0.000 0.775 30 G HN 0.537 nan 8.290 nan 0.000 0.615 31 A N 0.710 123.539 122.820 0.016 0.000 3.077 31 A HA 0.064 4.383 4.320 -0.002 0.000 0.295 31 A C 1.760 179.338 177.584 -0.010 0.000 1.844 31 A CA 1.655 53.693 52.037 0.003 0.000 1.214 31 A CB -0.502 18.498 19.000 0.000 0.000 0.846 31 A HN 0.455 nan 8.150 nan 0.000 0.559 32 K N 2.049 122.446 120.400 -0.005 0.000 1.998 32 K HA -0.201 4.118 4.320 -0.002 0.000 0.228 32 K C 0.733 177.324 176.600 -0.016 0.000 1.053 32 K CA 1.485 57.768 56.287 -0.007 0.000 0.988 32 K CB -0.731 31.768 32.500 -0.002 0.000 0.735 32 K HN 0.591 nan 8.250 nan 0.000 0.448 33 L N 1.202 122.415 121.223 -0.018 0.000 4.059 33 L HA -0.235 4.104 4.340 -0.002 0.000 0.493 33 L C 1.222 178.069 176.870 -0.037 0.000 1.078 33 L CA 1.577 56.402 54.840 -0.026 0.000 0.633 33 L CB -1.596 40.440 42.059 -0.039 0.000 0.912 33 L HN 0.753 nan 8.230 nan 0.000 0.936 34 S N 1.378 117.065 115.700 -0.021 0.000 4.585 34 S HA 0.774 5.243 4.470 -0.002 0.000 0.155 34 S C 0.575 175.177 174.600 0.004 0.000 0.954 34 S CA 0.949 59.138 58.200 -0.018 0.000 1.213 34 S CB 0.711 63.909 63.200 -0.003 0.000 1.901 34 S HN 1.949 nan 8.310 nan 0.000 0.805 35 A N 2.290 125.122 122.820 0.021 0.000 6.171 35 A HA -0.027 4.292 4.320 -0.002 0.000 0.224 35 A C -0.564 177.057 177.584 0.061 0.000 2.376 35 A CA 0.530 52.593 52.037 0.042 0.000 0.695 35 A CB -2.003 17.028 19.000 0.051 0.000 0.858 35 A HN 1.273 nan 8.150 nan 0.000 0.344 36 D N -0.473 119.977 120.400 0.084 0.000 3.060 36 D HA 0.472 5.111 4.640 -0.002 0.000 0.245 36 D C 0.139 176.531 176.300 0.154 0.000 1.274 36 D CA 0.632 54.696 54.000 0.106 0.000 0.864 36 D CB 0.017 40.878 40.800 0.102 0.000 1.073 36 D HN 0.590 nan 8.370 nan 0.000 0.473 37 T N 0.119 114.750 114.554 0.127 0.000 2.797 37 T HA 0.258 4.607 4.350 -0.002 0.000 0.279 37 T C -0.392 174.359 174.700 0.084 0.000 0.991 37 T CA -0.705 61.473 62.100 0.131 0.000 0.979 37 T CB 1.808 70.724 68.868 0.080 0.000 0.943 37 T HN 0.135 nan 8.240 nan 0.000 0.444 38 E N 2.193 122.462 120.200 0.115 0.000 2.081 38 E HA 0.444 4.793 4.350 -0.002 0.000 0.281 38 E C -1.102 175.403 176.600 -0.158 0.000 0.986 38 E CA -0.429 56.054 56.400 0.138 0.000 0.796 38 E CB 0.901 30.874 29.700 0.454 0.000 1.085 38 E HN 0.264 nan 8.360 nan 0.000 0.398 39 V N 5.249 125.067 119.914 -0.160 0.000 2.357 39 V HA 0.272 4.391 4.120 -0.002 0.000 0.284 39 V C -0.479 175.500 176.094 -0.191 0.000 1.018 39 V CA -0.669 61.459 62.300 -0.287 0.000 0.841 39 V CB 1.649 33.311 31.823 -0.268 0.000 0.991 39 V HN 0.393 nan 8.190 nan 0.000 0.437 40 V N 4.515 124.223 119.914 -0.344 0.000 2.407 40 V HA 0.367 4.486 4.120 -0.002 0.000 0.291 40 V C -0.068 175.891 176.094 -0.226 0.000 1.018 40 V CA -0.538 61.606 62.300 -0.261 0.000 0.842 40 V CB 1.655 33.183 31.823 -0.492 0.000 0.996 40 V HN 0.905 nan 8.190 nan 0.000 0.426 41 C N 4.153 123.334 119.300 -0.199 0.000 2.350 41 C HA 0.867 5.326 4.460 -0.002 0.000 0.348 41 C C 0.837 175.494 174.990 -0.555 0.000 1.260 41 C CA -0.109 58.631 59.018 -0.464 0.000 1.966 41 C CB 0.311 27.778 27.740 -0.455 0.000 2.380 41 C HN 1.090 nan 8.230 nan 0.000 0.535 42 G N 2.737 111.076 108.800 -0.769 0.000 2.666 42 G HA2 0.758 4.717 3.960 -0.002 0.000 0.303 42 G HA3 0.758 4.717 3.960 -0.002 0.000 0.303 42 G C -1.190 173.423 174.900 -0.479 0.000 1.412 42 G CA -0.050 44.768 45.100 -0.470 0.000 0.979 42 G HN 1.190 nan 8.290 nan 0.000 0.507 43 A N 3.668 126.389 122.820 -0.166 0.000 2.475 43 A HA 0.960 5.279 4.320 -0.002 0.000 0.301 43 A C -2.853 174.859 177.584 0.212 0.000 1.059 43 A CA -1.591 50.566 52.037 0.201 0.000 0.710 43 A CB 1.505 20.901 19.000 0.659 0.000 1.288 43 A HN 0.503 nan 8.150 nan 0.000 0.408 44 P HA -0.124 nan 4.420 nan 0.000 0.264 44 P C 1.126 178.481 177.300 0.092 0.000 1.139 44 P CA 1.213 64.367 63.100 0.089 0.000 0.754 44 P CB 0.301 31.985 31.700 -0.027 0.000 0.737 45 S N 3.447 119.173 115.700 0.044 0.000 2.433 45 S HA -0.332 4.137 4.470 -0.002 0.000 0.276 45 S C 1.696 176.346 174.600 0.083 0.000 1.122 45 S CA 2.414 60.644 58.200 0.050 0.000 1.277 45 S CB -1.298 61.909 63.200 0.011 0.000 1.198 45 S HN 0.590 nan 8.310 nan 0.000 0.440 46 I N 0.511 121.105 120.570 0.041 0.000 2.069 46 I HA -0.203 3.966 4.170 -0.002 0.000 0.237 46 I C 2.149 178.425 176.117 0.265 0.000 1.053 46 I CA 1.465 62.816 61.300 0.085 0.000 1.311 46 I CB -1.637 36.346 38.000 -0.030 0.000 1.030 46 I HN 0.349 nan 8.210 nan 0.000 0.398 47 Y N 0.326 120.688 120.300 0.102 0.000 2.283 47 Y HA -0.298 4.251 4.550 -0.002 0.000 0.285 47 Y C 2.649 178.721 175.900 0.287 0.000 1.176 47 Y CA 0.578 58.781 58.100 0.173 0.000 1.229 47 Y CB -0.266 38.304 38.460 0.183 0.000 0.975 47 Y HN 0.240 nan 8.280 nan 0.000 0.537 48 L N 0.339 121.783 121.223 0.368 0.000 1.997 48 L HA -0.389 3.950 4.340 -0.002 0.000 0.227 48 L C 2.302 179.314 176.870 0.236 0.000 1.087 48 L CA 2.096 57.085 54.840 0.248 0.000 0.797 48 L CB -0.554 41.604 42.059 0.164 0.000 0.902 48 L HN 0.193 nan 8.230 nan 0.000 0.441 49 D N -1.021 119.512 120.400 0.222 0.000 2.103 49 D HA -0.295 4.344 4.640 -0.002 0.000 0.190 49 D C 2.030 178.466 176.300 0.227 0.000 0.997 49 D CA 1.864 55.977 54.000 0.188 0.000 0.833 49 D CB -0.332 40.569 40.800 0.169 0.000 0.961 49 D HN 0.425 nan 8.370 nan 0.000 0.447 50 F N 1.323 121.343 119.950 0.116 0.000 2.027 50 F HA -0.349 4.177 4.527 -0.002 0.000 0.297 50 F C 2.273 178.139 175.800 0.109 0.000 1.129 50 F CA 2.683 60.738 58.000 0.091 0.000 1.195 50 F CB -0.492 38.550 39.000 0.069 0.000 0.960 50 F HN 0.028 nan 8.300 nan 0.000 0.485 51 A N 0.552 123.533 122.820 0.269 0.000 1.870 51 A HA -0.378 3.941 4.320 -0.002 0.000 0.219 51 A C 2.118 179.728 177.584 0.043 0.000 1.224 51 A CA 2.546 54.693 52.037 0.183 0.000 0.650 51 A CB -1.205 17.972 19.000 0.294 0.000 0.836 51 A HN 0.508 nan 8.150 nan 0.000 0.454 52 R N -0.397 120.146 120.500 0.072 0.000 2.122 52 R HA -0.209 4.130 4.340 -0.002 0.000 0.236 52 R C 2.397 178.695 176.300 -0.003 0.000 1.129 52 R CA 2.539 58.663 56.100 0.041 0.000 0.925 52 R CB -1.145 29.191 30.300 0.059 0.000 0.850 52 R HN 0.738 nan 8.270 nan 0.000 0.431 53 Q N -0.439 119.354 119.800 -0.012 0.000 2.112 53 Q HA -0.231 4.108 4.340 -0.002 0.000 0.206 53 Q C 2.134 178.062 176.000 -0.120 0.000 0.987 53 Q CA 2.294 58.070 55.803 -0.045 0.000 0.858 53 Q CB -0.158 28.570 28.738 -0.016 0.000 0.905 53 Q HN 0.304 nan 8.270 nan 0.000 0.420 54 K N -0.065 120.192 120.400 -0.240 0.000 2.076 54 K HA -0.020 4.299 4.320 -0.002 0.000 0.204 54 K C 0.566 177.053 176.600 -0.188 0.000 1.051 54 K CA 0.181 56.284 56.287 -0.307 0.000 0.949 54 K CB 0.071 32.218 32.500 -0.588 0.000 0.726 54 K HN -0.004 nan 8.250 nan 0.000 0.443 55 L N 1.667 122.823 121.223 -0.111 0.000 2.468 55 L HA 0.020 4.359 4.340 -0.002 0.000 0.253 55 L C -0.658 176.196 176.870 -0.027 0.000 1.237 55 L CA 0.023 54.844 54.840 -0.032 0.000 0.823 55 L CB 0.412 42.491 42.059 0.034 0.000 1.124 55 L HN 0.281 nan 8.230 nan 0.000 0.504 56 D N 0.111 120.510 120.400 -0.002 0.000 2.629 56 D HA 0.478 5.117 4.640 -0.002 0.000 0.250 56 D C 0.546 176.859 176.300 0.022 0.000 1.126 56 D CA -0.053 53.947 54.000 0.001 0.000 0.852 56 D CB 1.579 42.374 40.800 -0.008 0.000 1.335 56 D HN 0.634 nan 8.370 nan 0.000 0.518 57 A N 3.453 126.288 122.820 0.025 0.000 2.028 57 A HA -0.519 3.800 4.320 -0.002 0.000 0.296 57 A C 1.943 179.561 177.584 0.056 0.000 3.464 57 A CA 3.315 55.377 52.037 0.041 0.000 1.008 57 A CB -1.474 17.546 19.000 0.033 0.000 0.658 57 A HN 0.806 nan 8.150 nan 0.000 0.482 58 K N -0.604 119.823 120.400 0.045 0.000 2.250 58 K HA -0.229 4.090 4.320 -0.002 0.000 0.217 58 K C 0.413 177.043 176.600 0.050 0.000 1.010 58 K CA 2.221 58.534 56.287 0.043 0.000 0.937 58 K CB -0.481 32.032 32.500 0.021 0.000 0.892 58 K HN 0.628 nan 8.250 nan 0.000 0.481 59 I N 1.314 121.913 120.570 0.049 0.000 2.312 59 I HA 0.152 4.321 4.170 -0.002 0.000 0.291 59 I C 0.618 176.786 176.117 0.084 0.000 1.031 59 I CA -0.492 60.840 61.300 0.053 0.000 1.293 59 I CB 1.263 39.307 38.000 0.073 0.000 1.403 59 I HN 0.300 nan 8.210 nan 0.000 0.484 60 G N 5.572 114.446 108.800 0.123 0.000 2.476 60 G HA2 0.462 4.421 3.960 -0.002 0.000 0.269 60 G HA3 0.462 4.421 3.960 -0.002 0.000 0.269 60 G C -0.625 174.368 174.900 0.156 0.000 1.195 60 G CA -0.285 44.956 45.100 0.234 0.000 0.843 60 G HN 0.363 nan 8.290 nan 0.000 0.545 61 V N 1.211 121.237 119.914 0.187 0.000 2.334 61 V HA 0.635 4.754 4.120 -0.002 0.000 0.281 61 V C 0.403 176.605 176.094 0.179 0.000 1.016 61 V CA -0.578 61.771 62.300 0.082 0.000 0.832 61 V CB 0.832 32.680 31.823 0.041 0.000 0.999 61 V HN 1.056 nan 8.190 nan 0.000 0.439 62 A N 4.351 127.235 122.820 0.106 0.000 2.350 62 A HA 0.961 5.280 4.320 -0.002 0.000 0.324 62 A C -0.030 177.583 177.584 0.048 0.000 1.118 62 A CA -0.370 51.780 52.037 0.188 0.000 0.783 62 A CB 1.549 20.649 19.000 0.167 0.000 1.236 62 A HN 1.155 nan 8.150 nan 0.000 0.457 63 A N 1.627 124.498 122.820 0.086 0.000 2.312 63 A HA 0.633 4.952 4.320 -0.002 0.000 0.328 63 A C -0.212 177.405 177.584 0.055 0.000 1.158 63 A CA -0.692 51.375 52.037 0.050 0.000 0.821 63 A CB 0.420 19.460 19.000 0.067 0.000 1.170 63 A HN 0.901 nan 8.150 nan 0.000 0.490 64 Q N 2.251 122.073 119.800 0.037 0.000 2.294 64 Q HA 0.501 4.840 4.340 -0.002 0.000 0.257 64 Q C -0.185 175.851 176.000 0.060 0.000 0.955 64 Q CA -0.468 55.364 55.803 0.049 0.000 0.936 64 Q CB 0.709 29.465 28.738 0.030 0.000 1.188 64 Q HN 0.730 nan 8.270 nan 0.000 0.420 65 N N 1.406 120.152 118.700 0.076 0.000 4.160 65 N HA -0.147 4.592 4.740 -0.002 0.000 0.301 65 N C -1.813 173.747 175.510 0.082 0.000 2.203 65 N CA 0.275 53.374 53.050 0.082 0.000 2.758 65 N CB -0.663 37.868 38.487 0.072 0.000 0.366 65 N HN 0.921 nan 8.380 nan 0.000 0.575 66 C N 5.292 124.647 119.300 0.092 0.000 2.779 66 C HA 0.827 5.286 4.460 -0.002 0.000 0.314 66 C C -0.908 174.161 174.990 0.132 0.000 1.231 66 C CA -0.545 58.531 59.018 0.096 0.000 1.652 66 C CB 1.476 29.261 27.740 0.075 0.000 2.198 66 C HN 0.641 nan 8.230 nan 0.000 0.483 67 Y N 3.190 123.457 120.300 -0.055 0.000 2.393 67 Y HA 0.539 5.088 4.550 -0.001 0.000 0.341 67 Y C 0.461 176.226 175.900 -0.226 0.000 0.988 67 Y CA -0.570 57.446 58.100 -0.139 0.000 1.078 67 Y CB 1.275 39.632 38.460 -0.172 0.000 1.203 67 Y HN 0.890 nan 8.280 nan 0.000 0.453 68 K N 2.381 122.074 120.400 -1.180 0.000 2.156 68 K HA 0.577 4.896 4.320 -0.002 0.000 0.242 68 K C -0.691 175.228 176.600 -1.134 0.000 1.033 68 K CA -0.385 55.257 56.287 -1.076 0.000 0.878 68 K CB 0.337 32.292 32.500 -0.909 0.000 1.057 68 K HN 0.526 nan 8.250 nan 0.000 0.505 69 V N -0.889 118.194 119.914 -1.386 0.000 3.576 69 V HA -0.185 3.934 4.120 -0.002 0.000 0.511 69 V C -1.716 174.252 176.094 -0.211 0.000 0.682 69 V CA -0.138 61.814 62.300 -0.580 0.000 2.064 69 V CB -0.712 30.990 31.823 -0.201 0.000 2.487 69 V HN 0.963 nan 8.190 nan 0.000 0.511 70 P HA -0.046 nan 4.420 nan 0.000 0.210 70 P C 0.072 177.474 177.300 0.170 0.000 1.191 70 P CA 1.813 65.057 63.100 0.241 0.000 0.917 70 P CB 0.192 31.998 31.700 0.177 0.000 0.778 71 K N -2.067 118.432 120.400 0.165 0.000 2.512 71 K HA 0.767 5.086 4.320 -0.002 0.000 0.263 71 K C -0.483 176.256 176.600 0.232 0.000 0.966 71 K CA -0.982 55.407 56.287 0.170 0.000 0.851 71 K CB 2.189 34.752 32.500 0.104 0.000 1.395 71 K HN 0.225 nan 8.250 nan 0.000 0.440 72 G N -0.346 108.586 108.800 0.221 0.000 2.320 72 G HA2 0.453 4.412 3.960 -0.002 0.000 0.296 72 G HA3 0.453 4.412 3.960 -0.002 0.000 0.296 72 G C -1.743 172.959 174.900 -0.331 0.000 1.306 72 G CA -0.584 44.557 45.100 0.068 0.000 0.836 72 G HN 0.699 nan 8.290 nan 0.000 0.517 73 A N 0.147 122.384 122.820 -0.970 0.000 2.807 73 A HA 0.715 5.034 4.320 -0.002 0.000 0.307 73 A C -0.884 175.780 177.584 -1.533 0.000 1.532 73 A CA -0.208 51.258 52.037 -0.952 0.000 1.215 73 A CB -1.242 17.375 19.000 -0.637 0.000 1.127 73 A HN 1.187 nan 8.150 nan 0.000 0.543 74 F N 0.294 120.192 119.950 -0.087 0.000 3.256 74 F HA 0.143 4.669 4.527 -0.001 0.000 0.406 74 F C 0.436 176.149 175.800 -0.145 0.000 1.157 74 F CA -0.686 57.228 58.000 -0.144 0.000 1.278 74 F CB -0.112 38.743 39.000 -0.243 0.000 2.424 74 F HN 0.150 nan 8.300 nan 0.000 0.675 75 T N 1.805 116.331 114.554 -0.047 0.000 2.778 75 T HA 0.370 4.719 4.350 -0.002 0.000 0.282 75 T C 0.975 175.639 174.700 -0.060 0.000 0.983 75 T CA 2.154 64.222 62.100 -0.054 0.000 1.193 75 T CB 0.365 69.196 68.868 -0.062 0.000 0.938 75 T HN 1.113 nan 8.240 nan 0.000 0.523 76 G N 4.257 113.018 108.800 -0.065 0.000 3.141 76 G HA2 -0.162 3.797 3.960 -0.002 0.000 0.205 76 G HA3 -0.162 3.797 3.960 -0.002 0.000 0.205 76 G C 0.199 175.035 174.900 -0.107 0.000 1.924 76 G CA -0.366 44.677 45.100 -0.095 0.000 1.573 76 G HN 0.602 nan 8.290 nan 0.000 0.591 77 E N 0.637 120.746 120.200 -0.152 0.000 2.665 77 E HA 0.434 4.783 4.350 -0.002 0.000 0.272 77 E C 0.124 176.666 176.600 -0.097 0.000 1.429 77 E CA 0.819 57.097 56.400 -0.204 0.000 1.219 77 E CB 0.622 30.044 29.700 -0.463 0.000 0.952 77 E HN 0.676 nan 8.360 nan 0.000 0.556 78 I N -0.942 119.591 120.570 -0.061 0.000 2.842 78 I HA 0.032 4.201 4.170 -0.002 0.000 0.296 78 I C -1.021 175.154 176.117 0.097 0.000 1.538 78 I CA -0.259 61.057 61.300 0.028 0.000 0.994 78 I CB 2.065 40.082 38.000 0.028 0.000 1.372 78 I HN 0.407 nan 8.210 nan 0.000 0.478 79 S N 5.849 121.616 115.700 0.111 0.000 2.565 79 S HA 0.558 5.027 4.470 -0.002 0.000 0.290 79 S C -1.998 172.671 174.600 0.116 0.000 1.150 79 S CA -1.506 56.775 58.200 0.134 0.000 1.058 79 S CB 1.653 64.938 63.200 0.142 0.000 1.032 79 S HN 0.439 nan 8.310 nan 0.000 0.510 80 P HA -0.075 nan 4.420 nan 0.000 0.218 80 P C 1.433 178.782 177.300 0.082 0.000 1.148 80 P CA 1.660 64.823 63.100 0.106 0.000 0.822 80 P CB -0.296 31.475 31.700 0.118 0.000 0.784 81 A N 0.290 123.167 122.820 0.095 0.000 1.927 81 A HA -0.264 4.055 4.320 -0.002 0.000 0.220 81 A C 2.287 179.904 177.584 0.054 0.000 1.185 81 A CA 2.526 54.602 52.037 0.064 0.000 0.639 81 A CB -1.476 17.570 19.000 0.077 0.000 0.820 81 A HN 0.112 nan 8.150 nan 0.000 0.451 82 M N -0.086 119.552 119.600 0.065 0.000 2.180 82 M HA -0.215 4.264 4.480 -0.002 0.000 0.260 82 M C 2.324 178.657 176.300 0.054 0.000 1.071 82 M CA 2.452 57.787 55.300 0.057 0.000 1.096 82 M CB -1.244 31.393 32.600 0.061 0.000 1.276 82 M HN 0.637 nan 8.290 nan 0.000 0.426 83 I N -0.974 119.631 120.570 0.059 0.000 2.248 83 I HA -0.288 3.881 4.170 -0.002 0.000 0.248 83 I C 2.496 178.642 176.117 0.048 0.000 1.107 83 I CA 1.619 62.955 61.300 0.060 0.000 1.373 83 I CB -0.915 37.126 38.000 0.067 0.000 1.055 83 I HN 0.357 nan 8.210 nan 0.000 0.418 84 K N 2.137 122.560 120.400 0.039 0.000 1.965 84 K HA -0.308 4.011 4.320 -0.002 0.000 0.218 84 K C 2.155 178.768 176.600 0.021 0.000 1.048 84 K CA 2.517 58.816 56.287 0.020 0.000 0.960 84 K CB -0.531 31.977 32.500 0.013 0.000 0.732 84 K HN 0.580 nan 8.250 nan 0.000 0.444 85 D N 0.944 121.358 120.400 0.025 0.000 2.191 85 D HA -0.265 4.374 4.640 -0.002 0.000 0.195 85 D C 2.011 178.328 176.300 0.029 0.000 1.003 85 D CA 1.771 55.785 54.000 0.024 0.000 0.867 85 D CB -0.347 40.469 40.800 0.027 0.000 0.926 85 D HN 0.492 nan 8.370 nan 0.000 0.450 86 I N -0.523 120.070 120.570 0.039 0.000 2.163 86 I HA -0.042 4.127 4.170 -0.002 0.000 0.240 86 I C 1.858 178.002 176.117 0.045 0.000 1.081 86 I CA 2.023 63.351 61.300 0.047 0.000 1.353 86 I CB 0.003 38.040 38.000 0.061 0.000 1.054 86 I HN 0.400 nan 8.210 nan 0.000 0.407 87 G N -0.274 108.552 108.800 0.043 0.000 3.784 87 G HA2 0.142 4.101 3.960 -0.002 0.000 0.220 87 G HA3 0.142 4.101 3.960 -0.002 0.000 0.220 87 G C 0.022 174.950 174.900 0.046 0.000 0.895 87 G CA -0.002 45.121 45.100 0.040 0.000 0.939 87 G HN 0.576 nan 8.290 nan 0.000 0.708 88 A N 0.121 122.972 122.820 0.052 0.000 2.304 88 A HA 0.905 5.224 4.320 -0.002 0.000 0.301 88 A C 1.045 178.654 177.584 0.041 0.000 1.132 88 A CA 0.666 52.744 52.037 0.068 0.000 0.819 88 A CB 1.495 20.544 19.000 0.081 0.000 1.094 88 A HN 1.421 nan 8.150 nan 0.000 0.492 89 A N 0.707 123.555 122.820 0.046 0.000 2.358 89 A HA 0.465 4.784 4.320 -0.002 0.000 0.223 89 A C 0.130 177.601 177.584 -0.188 0.000 1.218 89 A CA -0.087 51.899 52.037 -0.085 0.000 0.942 89 A CB 0.100 19.018 19.000 -0.137 0.000 1.005 89 A HN 0.792 nan 8.150 nan 0.000 0.514 90 W N -2.022 119.294 121.300 0.027 0.000 3.307 90 W HA 0.629 5.288 4.660 -0.002 0.000 0.325 90 W C -0.848 175.687 176.519 0.025 0.000 1.255 90 W CA -0.568 56.797 57.345 0.033 0.000 1.006 90 W CB 1.666 31.163 29.460 0.061 0.000 1.608 90 W HN -0.103 nan 8.180 nan 0.000 0.620 91 V N 2.133 122.272 119.914 0.374 0.000 2.839 91 V HA 0.145 4.264 4.120 -0.002 0.000 0.284 91 V C -1.285 174.919 176.094 0.183 0.000 1.397 91 V CA -0.770 61.654 62.300 0.206 0.000 0.938 91 V CB 1.291 33.197 31.823 0.140 0.000 1.112 91 V HN 0.377 nan 8.190 nan 0.000 0.443 92 I N 5.569 126.214 120.570 0.125 0.000 2.359 92 I HA 0.880 5.049 4.170 -0.002 0.000 0.294 92 I C -0.961 175.210 176.117 0.090 0.000 0.987 92 I CA 0.132 61.491 61.300 0.098 0.000 1.225 92 I CB 1.106 39.150 38.000 0.074 0.000 1.366 92 I HN 0.565 nan 8.210 nan 0.000 0.466 93 L N 5.600 126.868 121.223 0.075 0.000 2.409 93 L HA 0.745 5.084 4.340 -0.002 0.000 0.255 93 L C 0.793 177.693 176.870 0.049 0.000 1.027 93 L CA -0.649 54.232 54.840 0.069 0.000 0.834 93 L CB 2.116 44.204 42.059 0.049 0.000 1.426 93 L HN 0.860 nan 8.230 nan 0.000 0.411 94 G N -0.204 108.628 108.800 0.052 0.000 2.136 94 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.242 94 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.242 94 G C 0.067 174.966 174.900 -0.001 0.000 0.989 94 G CA -0.069 45.042 45.100 0.019 0.000 0.682 94 G HN 0.739 nan 8.290 nan 0.000 0.522 95 H N 1.702 120.738 119.070 -0.056 0.000 2.975 95 H HA 0.330 4.885 4.556 -0.001 0.000 0.303 95 H C 2.107 177.319 175.328 -0.194 0.000 1.023 95 H CA 0.881 56.867 56.048 -0.103 0.000 1.473 95 H CB 0.894 30.610 29.762 -0.077 0.000 1.498 95 H HN 0.410 nan 8.280 nan 0.000 0.549 96 S N 3.571 119.164 115.700 -0.178 0.000 2.429 96 S HA -0.344 4.125 4.470 -0.002 0.000 0.251 96 S C 1.608 175.899 174.600 -0.515 0.000 1.104 96 S CA 1.954 59.909 58.200 -0.408 0.000 1.130 96 S CB -0.278 62.718 63.200 -0.340 0.000 1.000 96 S HN 0.800 nan 8.310 nan 0.000 0.449 97 E N 1.057 121.242 120.200 -0.025 0.000 2.021 97 E HA -0.161 4.188 4.350 -0.002 0.000 0.200 97 E C 2.666 179.132 176.600 -0.223 0.000 1.015 97 E CA 1.299 57.594 56.400 -0.174 0.000 0.824 97 E CB -0.189 29.296 29.700 -0.359 0.000 0.762 97 E HN 0.415 nan 8.360 nan 0.000 0.454 98 R N 0.698 121.131 120.500 -0.111 0.000 2.096 98 R HA -0.143 4.196 4.340 -0.002 0.000 0.240 98 R C 2.374 178.671 176.300 -0.005 0.000 1.139 98 R CA 1.299 57.403 56.100 0.006 0.000 0.952 98 R CB -0.536 29.836 30.300 0.120 0.000 0.854 98 R HN 0.206 nan 8.270 nan 0.000 0.436 99 R N -0.443 120.027 120.500 -0.051 0.000 2.122 99 R HA -0.192 4.147 4.340 -0.002 0.000 0.236 99 R C 2.297 178.671 176.300 0.122 0.000 1.129 99 R CA 2.112 58.209 56.100 -0.005 0.000 0.925 99 R CB -0.723 29.528 30.300 -0.081 0.000 0.850 99 R HN 0.583 nan 8.270 nan 0.000 0.431 100 H N -0.697 118.345 119.070 -0.048 0.000 2.299 100 H HA -0.068 4.487 4.556 -0.002 0.000 0.302 100 H C 2.222 177.473 175.328 -0.128 0.000 1.078 100 H CA 1.257 57.261 56.048 -0.074 0.000 1.323 100 H CB 0.122 29.837 29.762 -0.079 0.000 1.381 100 H HN 0.009 nan 8.280 nan 0.000 0.498 101 V N 0.202 120.034 119.914 -0.136 0.000 2.535 101 V HA -0.153 3.966 4.120 -0.002 0.000 0.246 101 V C 1.368 177.272 176.094 -0.317 0.000 1.045 101 V CA 1.330 63.404 62.300 -0.376 0.000 1.058 101 V CB -0.255 31.082 31.823 -0.810 0.000 0.689 101 V HN 0.277 nan 8.190 nan 0.000 0.461 102 F N 0.387 120.356 119.950 0.032 0.000 2.731 102 F HA 0.517 5.043 4.527 -0.002 0.000 0.298 102 F C 2.006 177.821 175.800 0.027 0.000 1.106 102 F CA 0.087 58.099 58.000 0.020 0.000 1.329 102 F CB -0.571 38.434 39.000 0.007 0.000 1.100 102 F HN 0.251 nan 8.300 nan 0.000 0.592 103 G N 0.213 109.121 108.800 0.179 0.000 2.184 103 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.264 103 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.264 103 G C 0.340 175.308 174.900 0.112 0.000 0.975 103 G CA 0.159 45.332 45.100 0.122 0.000 0.642 103 G HN 0.334 nan 8.290 nan 0.000 0.536 104 E N 0.524 120.807 120.200 0.139 0.000 2.636 104 E HA 0.197 4.546 4.350 -0.002 0.000 0.278 104 E C 0.909 177.552 176.600 0.072 0.000 1.064 104 E CA 1.378 57.842 56.400 0.106 0.000 1.011 104 E CB 0.253 30.018 29.700 0.108 0.000 1.029 104 E HN 0.931 nan 8.360 nan 0.000 0.463 105 S N -0.143 115.587 115.700 0.051 0.000 2.671 105 S HA 0.212 4.681 4.470 -0.002 0.000 0.299 105 S C 0.493 175.105 174.600 0.018 0.000 1.116 105 S CA -0.890 57.331 58.200 0.035 0.000 0.912 105 S CB 1.703 64.920 63.200 0.029 0.000 1.130 105 S HN 0.445 nan 8.310 nan 0.000 0.501 106 D N 1.005 121.413 120.400 0.014 0.000 2.149 106 D HA -0.137 4.502 4.640 -0.002 0.000 0.198 106 D C 1.570 177.866 176.300 -0.008 0.000 0.990 106 D CA 1.582 55.583 54.000 0.002 0.000 0.839 106 D CB -0.068 40.733 40.800 0.001 0.000 0.948 106 D HN 0.736 nan 8.370 nan 0.000 0.460 107 E N 0.477 120.674 120.200 -0.005 0.000 2.085 107 E HA -0.174 4.175 4.350 -0.002 0.000 0.194 107 E C 2.194 178.774 176.600 -0.033 0.000 0.994 107 E CA 0.410 56.801 56.400 -0.015 0.000 0.801 107 E CB -0.074 29.621 29.700 -0.009 0.000 0.743 107 E HN 0.124 nan 8.360 nan 0.000 0.453 108 L N 0.820 122.028 121.223 -0.026 0.000 1.988 108 L HA -0.175 4.164 4.340 -0.002 0.000 0.207 108 L C 2.161 178.998 176.870 -0.055 0.000 1.071 108 L CA 1.345 56.159 54.840 -0.043 0.000 0.744 108 L CB -0.393 41.666 42.059 -0.000 0.000 0.893 108 L HN 0.038 nan 8.230 nan 0.000 0.433 109 I N 0.065 120.620 120.570 -0.025 0.000 2.087 109 I HA -0.302 3.867 4.170 -0.002 0.000 0.240 109 I C 2.521 178.610 176.117 -0.046 0.000 1.054 109 I CA 1.910 63.195 61.300 -0.025 0.000 1.311 109 I CB -1.549 36.443 38.000 -0.012 0.000 1.024 109 I HN 0.368 nan 8.210 nan 0.000 0.402 110 G N -0.780 107.993 108.800 -0.046 0.000 2.514 110 G HA2 -0.319 3.641 3.960 -0.002 0.000 0.217 110 G HA3 -0.319 3.641 3.960 -0.002 0.000 0.217 110 G C 1.539 176.396 174.900 -0.072 0.000 1.198 110 G CA 1.014 46.081 45.100 -0.055 0.000 0.780 110 G HN 0.491 nan 8.290 nan 0.000 0.565 111 Q N 0.279 120.027 119.800 -0.087 0.000 2.061 111 Q HA -0.128 4.211 4.340 -0.002 0.000 0.204 111 Q C 2.633 178.556 176.000 -0.127 0.000 0.984 111 Q CA 1.650 57.384 55.803 -0.115 0.000 0.846 111 Q CB -0.213 28.434 28.738 -0.152 0.000 0.902 111 Q HN 0.471 nan 8.270 nan 0.000 0.421 112 K N 0.213 120.522 120.400 -0.152 0.000 2.000 112 K HA -0.217 4.102 4.320 -0.002 0.000 0.218 112 K C 2.156 178.724 176.600 -0.052 0.000 1.053 112 K CA 1.966 58.174 56.287 -0.132 0.000 0.946 112 K CB -0.679 31.761 32.500 -0.100 0.000 0.723 112 K HN 0.004 nan 8.250 nan 0.000 0.446 113 V N 1.499 121.381 119.914 -0.055 0.000 2.222 113 V HA -0.378 3.741 4.120 -0.002 0.000 0.252 113 V C 2.432 178.482 176.094 -0.074 0.000 1.060 113 V CA 2.285 64.548 62.300 -0.062 0.000 1.027 113 V CB -1.056 30.716 31.823 -0.085 0.000 0.644 113 V HN 0.536 nan 8.190 nan 0.000 0.448 114 A N -0.822 121.952 122.820 -0.077 0.000 1.869 114 A HA -0.372 3.947 4.320 -0.002 0.000 0.218 114 A C 2.082 179.639 177.584 -0.045 0.000 1.203 114 A CA 2.777 54.769 52.037 -0.075 0.000 0.638 114 A CB -1.080 17.884 19.000 -0.060 0.000 0.831 114 A HN 0.776 nan 8.150 nan 0.000 0.450 115 H N -0.290 118.710 119.070 -0.116 0.000 2.265 115 H HA -0.075 4.479 4.556 -0.002 0.000 0.295 115 H C 2.326 177.601 175.328 -0.088 0.000 1.084 115 H CA 2.494 58.480 56.048 -0.105 0.000 1.261 115 H CB -0.457 29.226 29.762 -0.131 0.000 1.360 115 H HN 0.441 nan 8.280 nan 0.000 0.487 116 A N 0.489 123.326 122.820 0.030 0.000 1.884 116 A HA -0.236 4.083 4.320 -0.002 0.000 0.219 116 A C 2.607 180.132 177.584 -0.098 0.000 1.197 116 A CA 2.158 54.179 52.037 -0.026 0.000 0.637 116 A CB -1.151 17.850 19.000 0.001 0.000 0.827 116 A HN 0.472 nan 8.150 nan 0.000 0.450 117 L N -1.021 120.136 121.223 -0.109 0.000 1.976 117 L HA -0.191 4.148 4.340 -0.002 0.000 0.209 117 L C 3.136 179.921 176.870 -0.143 0.000 1.071 117 L CA 1.228 55.987 54.840 -0.134 0.000 0.746 117 L CB -0.832 41.135 42.059 -0.153 0.000 0.890 117 L HN 0.431 nan 8.230 nan 0.000 0.432 118 A N 0.262 122.989 122.820 -0.154 0.000 1.940 118 A HA -0.249 4.070 4.320 -0.002 0.000 0.221 118 A C 1.929 179.406 177.584 -0.178 0.000 1.190 118 A CA 2.067 54.006 52.037 -0.163 0.000 0.647 118 A CB -0.630 18.258 19.000 -0.188 0.000 0.821 118 A HN 0.602 nan 8.150 nan 0.000 0.457 119 E N -1.168 118.899 120.200 -0.221 0.000 2.403 119 E HA 0.321 4.670 4.350 -0.002 0.000 0.187 119 E C 0.977 177.498 176.600 -0.131 0.000 1.073 119 E CA 0.217 56.502 56.400 -0.191 0.000 0.888 119 E CB -0.339 29.212 29.700 -0.248 0.000 1.035 119 E HN 0.805 nan 8.360 nan 0.000 0.471 120 G N 1.668 110.391 108.800 -0.128 0.000 2.155 120 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.257 120 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.257 120 G C 0.153 174.965 174.900 -0.147 0.000 0.983 120 G CA 0.004 45.029 45.100 -0.125 0.000 0.676 120 G HN 0.274 nan 8.290 nan 0.000 0.528 121 L N 0.959 122.100 121.223 -0.137 0.000 2.312 121 L HA 0.580 4.919 4.340 -0.002 0.000 0.281 121 L C 1.415 178.168 176.870 -0.194 0.000 1.070 121 L CA -0.334 54.419 54.840 -0.145 0.000 0.805 121 L CB 1.304 43.326 42.059 -0.062 0.000 1.174 121 L HN 0.200 nan 8.230 nan 0.000 0.434 122 G N 2.883 111.468 108.800 -0.358 0.000 2.398 122 G HA2 0.381 4.340 3.960 -0.002 0.000 0.246 122 G HA3 0.381 4.340 3.960 -0.002 0.000 0.246 122 G C -0.468 174.468 174.900 0.061 0.000 1.289 122 G CA -0.242 44.548 45.100 -0.517 0.000 0.869 122 G HN 0.340 nan 8.290 nan 0.000 0.543 123 V N 3.243 123.260 119.914 0.172 0.000 2.628 123 V HA 0.447 4.566 4.120 -0.002 0.000 0.306 123 V C 0.031 176.302 176.094 0.296 0.000 1.045 123 V CA -0.651 61.786 62.300 0.228 0.000 0.905 123 V CB 1.925 33.791 31.823 0.072 0.000 0.997 123 V HN 0.638 nan 8.190 nan 0.000 0.436 124 I N 3.650 124.351 120.570 0.218 0.000 2.405 124 I HA 0.578 4.747 4.170 -0.002 0.000 0.280 124 I C 0.387 176.547 176.117 0.071 0.000 1.027 124 I CA -0.447 60.923 61.300 0.116 0.000 1.161 124 I CB 1.511 39.556 38.000 0.075 0.000 1.300 124 I HN 0.698 nan 8.210 nan 0.000 0.463 125 A N 5.754 128.607 122.820 0.056 0.000 2.309 125 A HA 0.445 4.764 4.320 -0.002 0.000 0.290 125 A C -0.360 177.229 177.584 0.008 0.000 1.206 125 A CA -0.226 51.831 52.037 0.032 0.000 0.850 125 A CB 0.288 19.311 19.000 0.039 0.000 1.118 125 A HN 0.772 nan 8.150 nan 0.000 0.523 126 C N 5.018 124.306 119.300 -0.021 0.000 2.285 126 C HA 0.598 5.057 4.460 -0.002 0.000 0.335 126 C C 0.214 175.163 174.990 -0.068 0.000 1.267 126 C CA -0.618 58.352 59.018 -0.081 0.000 1.762 126 C CB -0.472 27.178 27.740 -0.149 0.000 2.365 126 C HN 0.686 nan 8.230 nan 0.000 0.527 127 I N 2.345 122.881 120.570 -0.056 0.000 2.433 127 I HA 0.901 5.070 4.170 -0.002 0.000 0.292 127 I C -0.093 175.990 176.117 -0.055 0.000 1.001 127 I CA -0.209 61.078 61.300 -0.022 0.000 1.119 127 I CB 1.246 39.267 38.000 0.034 0.000 1.289 127 I HN 0.724 nan 8.210 nan 0.000 0.438 128 G N 4.754 113.525 108.800 -0.048 0.000 2.704 128 G HA2 0.493 4.452 3.960 -0.002 0.000 0.293 128 G HA3 0.493 4.452 3.960 -0.002 0.000 0.293 128 G C -2.017 172.891 174.900 0.014 0.000 1.421 128 G CA -0.578 44.470 45.100 -0.087 0.000 0.870 128 G HN 0.912 nan 8.290 nan 0.000 0.492 129 E N 0.067 120.288 120.200 0.035 0.000 2.238 129 E HA 0.552 4.901 4.350 -0.002 0.000 0.267 129 E C -1.201 175.479 176.600 0.133 0.000 0.887 129 E CA -0.816 55.649 56.400 0.109 0.000 0.769 129 E CB 2.120 31.929 29.700 0.181 0.000 1.187 129 E HN 0.397 nan 8.360 nan 0.000 0.416 130 K N 5.752 126.231 120.400 0.132 0.000 2.323 130 K HA 0.215 4.534 4.320 -0.002 0.000 0.259 130 K C 1.156 177.843 176.600 0.144 0.000 0.947 130 K CA -0.588 55.784 56.287 0.141 0.000 0.819 130 K CB 1.331 33.889 32.500 0.097 0.000 1.109 130 K HN 0.785 nan 8.250 nan 0.000 0.429 131 L N 3.470 124.829 121.223 0.226 0.000 2.402 131 L HA -0.498 3.841 4.340 -0.002 0.000 0.240 131 L C 0.961 177.894 176.870 0.104 0.000 1.135 131 L CA 2.662 57.639 54.840 0.229 0.000 0.830 131 L CB -0.469 41.714 42.059 0.208 0.000 0.988 131 L HN 0.892 nan 8.230 nan 0.000 0.428 132 D N -0.511 119.930 120.400 0.068 0.000 2.191 132 D HA -0.255 4.384 4.640 -0.002 0.000 0.190 132 D C 2.045 178.355 176.300 0.017 0.000 1.007 132 D CA 2.299 56.317 54.000 0.030 0.000 0.865 132 D CB -0.202 40.604 40.800 0.010 0.000 0.929 132 D HN 0.672 nan 8.370 nan 0.000 0.447 133 E N -0.279 119.935 120.200 0.023 0.000 2.051 133 E HA -0.087 4.262 4.350 -0.002 0.000 0.189 133 E C 2.129 178.725 176.600 -0.006 0.000 0.979 133 E CA 0.407 56.812 56.400 0.007 0.000 0.803 133 E CB -0.053 29.655 29.700 0.013 0.000 0.761 133 E HN 0.178 nan 8.360 nan 0.000 0.451 134 R N 1.589 122.094 120.500 0.008 0.000 2.133 134 R HA -0.307 4.032 4.340 -0.002 0.000 0.245 134 R C 2.243 178.500 176.300 -0.072 0.000 1.137 134 R CA 2.173 58.250 56.100 -0.039 0.000 0.947 134 R CB -0.181 30.085 30.300 -0.057 0.000 0.865 134 R HN 0.030 nan 8.270 nan 0.000 0.437 135 E N 0.637 120.805 120.200 -0.055 0.000 2.026 135 E HA -0.213 4.136 4.350 -0.002 0.000 0.206 135 E C 1.782 178.356 176.600 -0.044 0.000 1.028 135 E CA 2.355 58.722 56.400 -0.055 0.000 0.845 135 E CB -0.742 28.941 29.700 -0.028 0.000 0.772 135 E HN 0.474 nan 8.360 nan 0.000 0.462 136 A N -0.770 122.032 122.820 -0.029 0.000 2.139 136 A HA 0.020 4.339 4.320 -0.002 0.000 0.221 136 A C 1.821 179.384 177.584 -0.034 0.000 1.159 136 A CA 1.973 53.995 52.037 -0.025 0.000 0.662 136 A CB -0.987 18.003 19.000 -0.018 0.000 0.796 136 A HN 0.908 nan 8.150 nan 0.000 0.463 137 G N -1.676 107.096 108.800 -0.046 0.000 2.131 137 G HA2 -0.158 3.801 3.960 -0.002 0.000 0.201 137 G HA3 -0.158 3.801 3.960 -0.002 0.000 0.201 137 G C 0.222 175.081 174.900 -0.068 0.000 1.000 137 G CA 0.071 45.135 45.100 -0.060 0.000 0.680 137 G HN 0.455 nan 8.290 nan 0.000 0.514 138 I N 2.725 123.259 120.570 -0.059 0.000 3.684 138 I HA 0.056 4.225 4.170 -0.002 0.000 0.308 138 I C 2.524 178.576 176.117 -0.108 0.000 1.263 138 I CA 1.280 62.536 61.300 -0.074 0.000 1.174 138 I CB -1.709 36.265 38.000 -0.043 0.000 1.021 138 I HN 0.433 nan 8.210 nan 0.000 0.451 139 T N -0.400 114.084 114.554 -0.117 0.000 2.607 139 T HA -0.242 4.107 4.350 -0.002 0.000 0.267 139 T C 1.582 176.089 174.700 -0.321 0.000 1.049 139 T CA 1.480 63.505 62.100 -0.124 0.000 1.162 139 T CB -0.120 68.686 68.868 -0.102 0.000 0.863 139 T HN 0.349 nan 8.240 nan 0.000 0.424 140 E N 1.743 121.653 120.200 -0.483 0.000 2.045 140 E HA -0.218 4.131 4.350 -0.002 0.000 0.212 140 E C 2.330 178.453 176.600 -0.795 0.000 1.039 140 E CA 1.866 57.667 56.400 -0.997 0.000 0.860 140 E CB -0.444 28.962 29.700 -0.490 0.000 0.776 140 E HN 0.670 nan 8.360 nan 0.000 0.467 141 K N 0.558 120.774 120.400 -0.307 0.000 2.001 141 K HA -0.150 4.169 4.320 -0.002 0.000 0.214 141 K C 2.424 178.969 176.600 -0.093 0.000 1.050 141 K CA 1.623 57.842 56.287 -0.113 0.000 0.934 141 K CB -0.638 31.833 32.500 -0.048 0.000 0.718 141 K HN -0.032 nan 8.250 nan 0.000 0.443 142 V N 1.590 121.446 119.914 -0.097 0.000 2.227 142 V HA -0.316 3.803 4.120 -0.002 0.000 0.249 142 V C 2.471 178.544 176.094 -0.036 0.000 1.046 142 V CA 2.170 64.444 62.300 -0.043 0.000 1.015 142 V CB -0.714 31.100 31.823 -0.015 0.000 0.648 142 V HN 0.114 nan 8.190 nan 0.000 0.460 143 V N -0.424 119.464 119.914 -0.042 0.000 2.252 143 V HA -0.327 3.792 4.120 -0.002 0.000 0.249 143 V C 2.141 178.288 176.094 0.089 0.000 1.056 143 V CA 2.656 64.989 62.300 0.054 0.000 1.022 143 V CB -0.935 30.965 31.823 0.129 0.000 0.641 143 V HN 0.476 nan 8.190 nan 0.000 0.445 144 F N -0.067 119.741 119.950 -0.238 0.000 2.065 144 F HA -0.306 4.220 4.527 -0.002 0.000 0.298 144 F C 2.830 178.304 175.800 -0.544 0.000 1.112 144 F CA 1.727 59.398 58.000 -0.548 0.000 1.212 144 F CB -0.468 38.408 39.000 -0.206 0.000 0.975 144 F HN 0.207 nan 8.300 nan 0.000 0.476 145 Q N 0.659 120.437 119.800 -0.036 0.000 1.985 145 Q HA -0.258 4.081 4.340 -0.002 0.000 0.207 145 Q C 1.993 177.923 176.000 -0.116 0.000 0.996 145 Q CA 2.166 57.935 55.803 -0.055 0.000 0.851 145 Q CB -0.491 28.244 28.738 -0.004 0.000 0.921 145 Q HN 0.505 nan 8.270 nan 0.000 0.418 146 E N 0.055 120.206 120.200 -0.082 0.000 2.065 146 E HA -0.231 4.118 4.350 -0.002 0.000 0.201 146 E C 2.106 178.634 176.600 -0.120 0.000 1.016 146 E CA 1.825 58.182 56.400 -0.071 0.000 0.818 146 E CB -0.361 29.317 29.700 -0.036 0.000 0.749 146 E HN 0.375 nan 8.360 nan 0.000 0.453 147 T N 1.301 115.729 114.554 -0.210 0.000 2.737 147 T HA -0.233 4.116 4.350 -0.002 0.000 0.269 147 T C 1.768 176.287 174.700 -0.303 0.000 1.040 147 T CA 1.685 63.618 62.100 -0.277 0.000 1.142 147 T CB -0.184 68.392 68.868 -0.487 0.000 0.861 147 T HN 0.173 nan 8.240 nan 0.000 0.456 148 K N 1.226 121.366 120.400 -0.433 0.000 1.978 148 K HA -0.131 4.188 4.320 -0.002 0.000 0.214 148 K C 2.583 179.164 176.600 -0.033 0.000 1.049 148 K CA 1.431 57.598 56.287 -0.200 0.000 0.939 148 K CB -0.558 31.884 32.500 -0.096 0.000 0.721 148 K HN 0.245 nan 8.250 nan 0.000 0.441 149 A N 1.433 124.227 122.820 -0.045 0.000 1.882 149 A HA -0.281 4.038 4.320 -0.002 0.000 0.220 149 A C 2.140 179.714 177.584 -0.015 0.000 1.253 149 A CA 2.426 54.453 52.037 -0.018 0.000 0.664 149 A CB -1.140 17.845 19.000 -0.026 0.000 0.838 149 A HN 0.447 nan 8.150 nan 0.000 0.460 150 I N -0.561 119.995 120.570 -0.023 0.000 2.064 150 I HA -0.400 3.769 4.170 -0.002 0.000 0.234 150 I C 3.023 179.125 176.117 -0.024 0.000 1.019 150 I CA 1.751 63.038 61.300 -0.023 0.000 1.301 150 I CB -0.736 37.271 38.000 0.011 0.000 1.017 150 I HN 0.439 nan 8.210 nan 0.000 0.392 151 A N 0.659 123.546 122.820 0.112 0.000 1.884 151 A HA -0.395 3.924 4.320 -0.002 0.000 0.219 151 A C 1.965 179.601 177.584 0.086 0.000 1.197 151 A CA 2.701 54.875 52.037 0.228 0.000 0.637 151 A CB -1.136 18.218 19.000 0.591 0.000 0.827 151 A HN 0.661 nan 8.150 nan 0.000 0.450 152 D N -0.170 120.288 120.400 0.097 0.000 2.177 152 D HA -0.249 4.390 4.640 -0.002 0.000 0.189 152 D C 1.496 177.797 176.300 0.002 0.000 1.002 152 D CA 2.382 56.420 54.000 0.063 0.000 0.845 152 D CB -0.859 39.973 40.800 0.054 0.000 0.960 152 D HN 0.625 nan 8.370 nan 0.000 0.447 153 N N -0.335 118.348 118.700 -0.029 0.000 2.149 153 N HA -0.068 4.671 4.740 -0.002 0.000 0.188 153 N C 0.859 176.307 175.510 -0.105 0.000 1.019 153 N CA 0.811 53.826 53.050 -0.058 0.000 0.857 153 N CB -0.117 38.333 38.487 -0.061 0.000 0.997 153 N HN 0.040 nan 8.380 nan 0.000 0.426 154 V N 0.668 120.480 119.914 -0.169 0.000 4.035 154 V HA -0.243 3.877 4.120 -0.002 0.000 0.289 154 V C 0.990 176.939 176.094 -0.240 0.000 1.157 154 V CA 1.117 63.227 62.300 -0.317 0.000 1.277 154 V CB 0.016 31.503 31.823 -0.559 0.000 1.170 154 V HN 0.475 nan 8.190 nan 0.000 0.479 155 K N 0.867 121.063 120.400 -0.339 0.000 3.487 155 K HA 0.171 4.490 4.320 -0.002 0.000 0.121 155 K C -0.949 175.524 176.600 -0.212 0.000 0.968 155 K CA 0.593 56.762 56.287 -0.197 0.000 0.907 155 K CB -0.278 32.136 32.500 -0.143 0.000 0.678 155 K HN 1.141 nan 8.250 nan 0.000 0.367 156 D N -1.779 118.406 120.400 -0.359 0.000 10.584 156 D HA -0.112 4.527 4.640 -0.002 0.000 0.317 156 D C -0.816 175.193 176.300 -0.486 0.000 3.170 156 D CA -0.159 53.722 54.000 -0.198 0.000 2.786 156 D CB -0.818 39.985 40.800 0.006 0.000 1.265 156 D HN 0.084 nan 8.370 nan 0.000 0.960 157 W N 0.372 121.673 121.300 0.001 0.000 2.714 157 W HA 0.260 4.919 4.660 -0.002 0.000 0.353 157 W C 2.149 178.666 176.519 -0.003 0.000 0.999 157 W CA 0.382 57.728 57.345 0.003 0.000 1.629 157 W CB -0.444 29.024 29.460 0.013 0.000 1.106 157 W HN 0.507 nan 8.180 nan 0.000 0.545 158 S N 1.073 116.883 115.700 0.184 0.000 2.751 158 S HA -0.102 4.367 4.470 -0.002 0.000 0.248 158 S C 0.693 175.320 174.600 0.045 0.000 0.979 158 S CA 0.666 58.928 58.200 0.103 0.000 0.987 158 S CB -0.837 62.399 63.200 0.061 0.000 0.777 158 S HN 0.450 nan 8.310 nan 0.000 0.544 159 K N -0.126 120.301 120.400 0.045 0.000 2.850 159 K HA 0.297 4.616 4.320 -0.002 0.000 0.175 159 K C -1.283 175.351 176.600 0.057 0.000 1.137 159 K CA -0.203 56.061 56.287 -0.039 0.000 1.125 159 K CB 1.357 33.760 32.500 -0.163 0.000 0.766 159 K HN 0.210 nan 8.250 nan 0.000 0.438 160 V N 1.274 121.285 119.914 0.162 0.000 2.656 160 V HA 0.520 4.639 4.120 -0.002 0.000 0.307 160 V C -0.369 175.844 176.094 0.198 0.000 1.051 160 V CA -0.975 61.449 62.300 0.206 0.000 0.893 160 V CB 2.156 34.109 31.823 0.217 0.000 0.999 160 V HN -0.063 nan 8.190 nan 0.000 0.426 161 V N 4.689 124.680 119.914 0.128 0.000 2.769 161 V HA 0.588 4.707 4.120 -0.002 0.000 0.312 161 V C -0.585 175.545 176.094 0.060 0.000 1.061 161 V CA -0.757 61.549 62.300 0.009 0.000 0.931 161 V CB 2.125 33.786 31.823 -0.270 0.000 1.010 161 V HN 0.669 nan 8.190 nan 0.000 0.433 162 L N 3.248 124.502 121.223 0.052 0.000 2.298 162 L HA 0.816 5.155 4.340 -0.002 0.000 0.284 162 L C 0.151 177.044 176.870 0.038 0.000 1.013 162 L CA -0.477 54.395 54.840 0.054 0.000 0.824 162 L CB 1.641 43.728 42.059 0.045 0.000 1.221 162 L HN 0.810 nan 8.230 nan 0.000 0.418 163 A N 3.385 126.230 122.820 0.041 0.000 2.287 163 A HA 0.467 4.786 4.320 -0.002 0.000 0.317 163 A C -1.361 176.258 177.584 0.057 0.000 1.220 163 A CA -0.377 51.692 52.037 0.054 0.000 0.835 163 A CB 0.552 19.559 19.000 0.011 0.000 1.180 163 A HN 0.595 nan 8.150 nan 0.000 0.500 164 Y N 2.222 122.533 120.300 0.018 0.000 2.367 164 Y HA 0.451 5.001 4.550 -0.001 0.000 0.342 164 Y C -0.079 175.862 175.900 0.068 0.000 0.979 164 Y CA -0.377 57.751 58.100 0.047 0.000 1.161 164 Y CB 0.757 39.277 38.460 0.100 0.000 1.155 164 Y HN 0.684 nan 8.280 nan 0.000 0.503 165 E N 8.969 128.708 120.200 -0.769 0.000 2.133 165 E HA 0.306 4.655 4.350 -0.002 0.000 0.274 165 E C -2.732 173.399 176.600 -0.782 0.000 0.930 165 E CA -2.174 53.792 56.400 -0.723 0.000 0.770 165 E CB 1.558 30.995 29.700 -0.438 0.000 1.104 165 E HN 0.418 nan 8.360 nan 0.000 0.403 166 P HA 0.154 nan 4.420 nan 0.000 0.294 166 P C 0.222 177.461 177.300 -0.102 0.000 1.413 166 P CA -0.467 62.580 63.100 -0.088 0.000 0.982 166 P CB 1.439 33.305 31.700 0.276 0.000 1.035 167 V N 3.560 123.467 119.914 -0.011 0.000 3.217 167 V HA -0.086 4.033 4.120 -0.002 0.000 0.264 167 V C 1.805 177.909 176.094 0.017 0.000 1.135 167 V CA 0.816 63.108 62.300 -0.012 0.000 1.142 167 V CB -1.074 30.791 31.823 0.071 0.000 0.754 167 V HN 0.673 nan 8.190 nan 0.000 0.484 168 W N 0.765 122.082 121.300 0.028 0.000 2.632 168 W HA 0.131 4.790 4.660 -0.001 0.000 0.248 168 W C 0.865 177.408 176.519 0.041 0.000 1.259 168 W CA 0.788 58.155 57.345 0.037 0.000 1.288 168 W CB -0.269 29.222 29.460 0.051 0.000 1.136 168 W HN 0.328 nan 8.180 nan 0.000 0.640 169 A N 0.786 123.157 122.820 -0.749 0.000 2.630 169 A HA 0.316 4.635 4.320 -0.002 0.000 0.287 169 A C -0.285 177.061 177.584 -0.397 0.000 1.040 169 A CA -0.437 51.092 52.037 -0.846 0.000 0.971 169 A CB -0.373 17.762 19.000 -1.442 0.000 1.241 169 A HN 0.263 nan 8.150 nan 0.000 0.558 170 I N 0.674 121.099 120.570 -0.242 0.000 2.330 170 I HA 0.477 4.646 4.170 -0.002 0.000 0.286 170 I C 1.167 177.230 176.117 -0.090 0.000 1.025 170 I CA 0.550 61.762 61.300 -0.147 0.000 1.197 170 I CB 0.657 38.589 38.000 -0.113 0.000 1.358 170 I HN 0.477 nan 8.210 nan 0.000 0.467 171 G N 4.207 112.958 108.800 -0.082 0.000 2.309 171 G HA2 -0.317 3.642 3.960 -0.002 0.000 0.286 171 G HA3 -0.317 3.642 3.960 -0.002 0.000 0.286 171 G C 0.624 175.500 174.900 -0.041 0.000 1.002 171 G CA 0.989 46.058 45.100 -0.052 0.000 0.786 171 G HN 0.636 nan 8.290 nan 0.000 0.511 172 T N 0.246 114.767 114.554 -0.056 0.000 3.174 172 T HA 0.518 4.867 4.350 -0.002 0.000 0.269 172 T C 1.190 175.879 174.700 -0.018 0.000 1.017 172 T CA 1.015 63.100 62.100 -0.026 0.000 0.899 172 T CB 0.048 68.910 68.868 -0.011 0.000 1.077 172 T HN 1.957 nan 8.240 nan 0.000 0.552 173 G N 2.551 111.329 108.800 -0.036 0.000 2.915 173 G HA2 -0.097 3.862 3.960 -0.002 0.000 0.686 173 G HA3 -0.097 3.862 3.960 -0.002 0.000 0.686 173 G C -0.577 174.308 174.900 -0.025 0.000 1.414 173 G CA -0.305 44.784 45.100 -0.018 0.000 1.053 173 G HN 0.497 nan 8.290 nan 0.000 0.598 174 K N -0.601 119.785 120.400 -0.022 0.000 10.672 174 K HA 0.076 4.395 4.320 -0.002 0.000 1.181 174 K C -0.856 175.689 176.600 -0.092 0.000 0.991 174 K CA -0.187 56.102 56.287 0.004 0.000 0.694 174 K CB -0.633 31.930 32.500 0.105 0.000 1.297 174 K HN 0.871 nan 8.250 nan 0.000 0.473 175 T N 1.285 115.851 114.554 0.019 0.000 2.833 175 T HA 0.548 4.898 4.350 -0.002 0.000 0.297 175 T C -0.892 173.863 174.700 0.093 0.000 1.015 175 T CA -0.412 61.700 62.100 0.021 0.000 0.963 175 T CB 1.194 70.112 68.868 0.083 0.000 0.955 175 T HN 0.536 nan 8.240 nan 0.000 0.449 176 A N 3.692 126.490 122.820 -0.036 0.000 2.279 176 A HA 0.602 4.921 4.320 -0.002 0.000 0.306 176 A C 0.892 178.536 177.584 0.100 0.000 1.300 176 A CA -0.630 51.471 52.037 0.106 0.000 0.925 176 A CB -0.157 18.856 19.000 0.022 0.000 1.152 176 A HN 0.786 nan 8.150 nan 0.000 0.544 177 T N 0.789 115.420 114.554 0.128 0.000 2.902 177 T HA 0.521 4.870 4.350 -0.002 0.000 0.280 177 T C -1.733 172.928 174.700 -0.065 0.000 0.992 177 T CA -1.755 60.364 62.100 0.031 0.000 1.015 177 T CB 1.014 69.913 68.868 0.052 0.000 1.044 177 T HN 0.227 nan 8.240 nan 0.000 0.520 178 P HA -0.199 nan 4.420 nan 0.000 0.218 178 P C 1.772 178.982 177.300 -0.150 0.000 1.154 178 P CA 1.276 64.285 63.100 -0.152 0.000 0.872 178 P CB 0.016 31.649 31.700 -0.111 0.000 0.790 179 Q N -0.332 119.419 119.800 -0.083 0.000 1.975 179 Q HA -0.220 4.119 4.340 -0.002 0.000 0.205 179 Q C 2.329 178.308 176.000 -0.035 0.000 0.990 179 Q CA 1.740 57.509 55.803 -0.058 0.000 0.845 179 Q CB -1.315 27.405 28.738 -0.029 0.000 0.913 179 Q HN 0.294 nan 8.270 nan 0.000 0.420 180 Q N 0.273 120.087 119.800 0.023 0.000 2.112 180 Q HA -0.144 4.195 4.340 -0.002 0.000 0.206 180 Q C 1.918 177.947 176.000 0.048 0.000 0.987 180 Q CA 1.944 57.794 55.803 0.079 0.000 0.858 180 Q CB -0.561 28.326 28.738 0.249 0.000 0.905 180 Q HN 0.446 nan 8.270 nan 0.000 0.420 181 A N 0.306 123.107 122.820 -0.032 0.000 1.834 181 A HA -0.319 4.000 4.320 -0.002 0.000 0.216 181 A C 2.006 179.503 177.584 -0.145 0.000 1.203 181 A CA 1.859 53.809 52.037 -0.145 0.000 0.621 181 A CB -1.060 17.649 19.000 -0.485 0.000 0.841 181 A HN 0.426 nan 8.150 nan 0.000 0.446 182 Q N 0.013 119.708 119.800 -0.176 0.000 1.991 182 Q HA -0.332 4.007 4.340 -0.002 0.000 0.213 182 Q C 1.913 177.900 176.000 -0.022 0.000 1.022 182 Q CA 2.987 58.725 55.803 -0.108 0.000 0.877 182 Q CB -0.748 27.911 28.738 -0.130 0.000 0.970 182 Q HN 0.692 nan 8.270 nan 0.000 0.414 183 E N -0.382 119.802 120.200 -0.027 0.000 2.063 183 E HA -0.204 4.145 4.350 -0.002 0.000 0.221 183 E C 2.034 178.628 176.600 -0.009 0.000 1.052 183 E CA 2.732 59.127 56.400 -0.008 0.000 0.891 183 E CB -0.824 28.867 29.700 -0.015 0.000 0.792 183 E HN 0.247 nan 8.360 nan 0.000 0.482 184 V N 0.179 120.052 119.914 -0.069 0.000 2.332 184 V HA -0.292 3.828 4.120 -0.002 0.000 0.248 184 V C 2.265 178.265 176.094 -0.156 0.000 1.055 184 V CA 2.382 64.561 62.300 -0.201 0.000 1.038 184 V CB -0.814 30.649 31.823 -0.600 0.000 0.651 184 V HN 0.401 nan 8.190 nan 0.000 0.450 185 H N 0.154 119.084 119.070 -0.233 0.000 2.254 185 H HA -0.201 4.354 4.556 -0.002 0.000 0.294 185 H C 2.313 177.622 175.328 -0.033 0.000 1.071 185 H CA 2.281 58.263 56.048 -0.110 0.000 1.228 185 H CB -0.366 29.364 29.762 -0.054 0.000 1.358 185 H HN 0.494 nan 8.280 nan 0.000 0.495 186 E N 0.293 120.565 120.200 0.120 0.000 2.119 186 E HA -0.329 4.020 4.350 -0.002 0.000 0.221 186 E C 2.075 178.714 176.600 0.065 0.000 1.062 186 E CA 2.091 58.538 56.400 0.079 0.000 0.894 186 E CB 0.115 29.855 29.700 0.067 0.000 0.785 186 E HN 0.211 nan 8.360 nan 0.000 0.472 187 K N 0.213 120.667 120.400 0.089 0.000 2.020 187 K HA -0.213 4.106 4.320 -0.002 0.000 0.212 187 K C 2.253 178.928 176.600 0.124 0.000 1.050 187 K CA 1.114 57.498 56.287 0.161 0.000 0.929 187 K CB -0.994 31.681 32.500 0.291 0.000 0.714 187 K HN 0.208 nan 8.250 nan 0.000 0.443 188 L N 1.692 122.986 121.223 0.118 0.000 1.971 188 L HA -0.217 4.122 4.340 -0.002 0.000 0.215 188 L C 2.671 179.550 176.870 0.015 0.000 1.072 188 L CA 1.884 56.754 54.840 0.050 0.000 0.758 188 L CB -0.630 41.411 42.059 -0.029 0.000 0.889 188 L HN 0.193 nan 8.230 nan 0.000 0.433 189 R N -0.782 119.715 120.500 -0.005 0.000 2.168 189 R HA -0.261 4.078 4.340 -0.002 0.000 0.242 189 R C 2.123 178.425 176.300 0.003 0.000 1.123 189 R CA 2.291 58.387 56.100 -0.006 0.000 0.928 189 R CB -1.246 29.055 30.300 0.001 0.000 0.873 189 R HN 0.609 nan 8.270 nan 0.000 0.434 190 G N -0.257 108.544 108.800 0.001 0.000 2.476 190 G HA2 -0.345 3.614 3.960 -0.002 0.000 0.218 190 G HA3 -0.345 3.614 3.960 -0.002 0.000 0.218 190 G C 1.243 176.116 174.900 -0.045 0.000 1.164 190 G CA 0.886 45.965 45.100 -0.035 0.000 0.768 190 G HN 0.691 nan 8.290 nan 0.000 0.560 191 W N 0.748 121.900 121.300 -0.247 0.000 2.301 191 W HA -0.184 4.476 4.660 0.000 0.000 0.325 191 W C 2.390 178.919 176.519 0.016 0.000 1.250 191 W CA 1.466 58.674 57.345 -0.228 0.000 1.261 191 W CB -0.508 28.521 29.460 -0.719 0.000 1.157 191 W HN 0.190 nan 8.180 nan 0.000 0.473 192 L N 1.685 123.221 121.223 0.523 0.000 1.980 192 L HA -0.380 3.959 4.340 -0.002 0.000 0.232 192 L C 2.785 179.696 176.870 0.068 0.000 1.092 192 L CA 3.136 58.172 54.840 0.326 0.000 0.808 192 L CB -1.487 40.597 42.059 0.041 0.000 0.908 192 L HN 0.131 nan 8.230 nan 0.000 0.442 193 K N -1.197 119.174 120.400 -0.050 0.000 2.013 193 K HA -0.340 3.979 4.320 -0.002 0.000 0.225 193 K C 1.974 178.457 176.600 -0.196 0.000 1.056 193 K CA 3.288 59.500 56.287 -0.125 0.000 0.971 193 K CB -0.887 31.544 32.500 -0.115 0.000 0.731 193 K HN 0.710 nan 8.250 nan 0.000 0.450 194 T N -1.369 112.999 114.554 -0.311 0.000 2.653 194 T HA -0.235 4.114 4.350 -0.002 0.000 0.268 194 T C 1.759 176.088 174.700 -0.617 0.000 1.035 194 T CA 2.127 63.916 62.100 -0.519 0.000 1.154 194 T CB -0.914 67.509 68.868 -0.742 0.000 0.862 194 T HN 0.573 nan 8.240 nan 0.000 0.441 195 H N 0.116 118.891 119.070 -0.491 0.000 2.403 195 H HA 0.257 4.812 4.556 -0.002 0.000 0.298 195 H C 2.373 177.620 175.328 -0.135 0.000 1.059 195 H CA 1.221 57.003 56.048 -0.443 0.000 1.363 195 H CB -0.021 29.117 29.762 -1.040 0.000 1.410 195 H HN 0.280 nan 8.280 nan 0.000 0.528 196 V N -0.715 119.204 119.914 0.009 0.000 2.490 196 V HA 0.119 4.238 4.120 -0.002 0.000 0.238 196 V C 0.392 176.456 176.094 -0.050 0.000 1.056 196 V CA 0.855 63.162 62.300 0.011 0.000 1.075 196 V CB 0.139 31.913 31.823 -0.083 0.000 0.746 196 V HN 0.600 nan 8.190 nan 0.000 0.479 197 S N -1.414 114.223 115.700 -0.105 0.000 2.799 197 S HA -0.036 4.433 4.470 -0.002 0.000 0.267 197 S C -0.298 174.232 174.600 -0.116 0.000 0.736 197 S CA -0.210 57.931 58.200 -0.098 0.000 1.070 197 S CB -0.358 62.805 63.200 -0.061 0.000 1.339 197 S HN 0.288 nan 8.310 nan 0.000 0.507 198 D N 2.079 122.422 120.400 -0.094 0.000 2.137 198 D HA -0.047 4.592 4.640 -0.002 0.000 0.189 198 D C 2.416 178.664 176.300 -0.087 0.000 0.998 198 D CA 2.385 56.334 54.000 -0.085 0.000 0.839 198 D CB -0.578 40.183 40.800 -0.065 0.000 0.962 198 D HN 0.933 nan 8.370 nan 0.000 0.446 199 A N 0.594 123.373 122.820 -0.068 0.000 1.873 199 A HA -0.309 4.010 4.320 -0.002 0.000 0.219 199 A C 2.473 179.998 177.584 -0.100 0.000 1.269 199 A CA 2.627 54.629 52.037 -0.059 0.000 0.671 199 A CB -1.340 17.638 19.000 -0.038 0.000 0.842 199 A HN 0.157 nan 8.150 nan 0.000 0.460 200 V N -0.265 119.554 119.914 -0.158 0.000 2.220 200 V HA -0.341 3.778 4.120 -0.002 0.000 0.250 200 V C 3.062 178.957 176.094 -0.332 0.000 1.056 200 V CA 2.760 64.859 62.300 -0.337 0.000 1.016 200 V CB -1.673 29.834 31.823 -0.527 0.000 0.639 200 V HN 0.787 nan 8.190 nan 0.000 0.446 201 A N -0.399 122.257 122.820 -0.274 0.000 1.929 201 A HA -0.266 4.053 4.320 -0.002 0.000 0.221 201 A C 2.357 179.862 177.584 -0.131 0.000 1.211 201 A CA 2.900 54.819 52.037 -0.198 0.000 0.657 201 A CB -0.997 17.921 19.000 -0.137 0.000 0.827 201 A HN 0.397 nan 8.150 nan 0.000 0.462 202 V N 0.657 120.509 119.914 -0.104 0.000 2.244 202 V HA -0.320 3.799 4.120 -0.002 0.000 0.244 202 V C 2.800 178.874 176.094 -0.033 0.000 1.042 202 V CA 2.347 64.614 62.300 -0.056 0.000 1.006 202 V CB -1.104 30.694 31.823 -0.042 0.000 0.641 202 V HN 0.920 nan 8.190 nan 0.000 0.446 203 Q N 0.403 120.178 119.800 -0.042 0.000 2.123 203 Q HA -0.013 4.326 4.340 -0.002 0.000 0.199 203 Q C 1.152 177.152 176.000 0.001 0.000 0.966 203 Q CA 1.045 56.845 55.803 -0.004 0.000 0.845 203 Q CB -0.389 28.352 28.738 0.006 0.000 0.907 203 Q HN 0.501 nan 8.270 nan 0.000 0.439 204 S N 1.426 117.098 115.700 -0.046 0.000 2.537 204 S HA 0.154 4.623 4.470 -0.002 0.000 0.286 204 S C -0.314 174.284 174.600 -0.004 0.000 1.299 204 S CA -0.327 57.862 58.200 -0.018 0.000 1.067 204 S CB 0.570 63.703 63.200 -0.111 0.000 0.864 204 S HN 0.253 nan 8.310 nan 0.000 0.494 205 R N 2.045 122.555 120.500 0.017 0.000 2.428 205 R HA 0.531 4.870 4.340 -0.002 0.000 0.294 205 R C -0.491 175.822 176.300 0.022 0.000 1.000 205 R CA -0.312 55.801 56.100 0.022 0.000 0.960 205 R CB 0.800 31.091 30.300 -0.015 0.000 1.076 205 R HN 0.555 nan 8.270 nan 0.000 0.475 206 I N 5.304 125.907 120.570 0.056 0.000 2.410 206 I HA 0.361 4.530 4.170 -0.002 0.000 0.286 206 I C 0.045 176.289 176.117 0.211 0.000 1.009 206 I CA -0.765 60.553 61.300 0.029 0.000 1.111 206 I CB 1.345 39.274 38.000 -0.118 0.000 1.262 206 I HN 0.548 nan 8.210 nan 0.000 0.443 207 I N 3.022 123.729 120.570 0.229 0.000 2.648 207 I HA 0.490 4.660 4.170 -0.002 0.000 0.304 207 I C -1.106 175.274 176.117 0.439 0.000 1.009 207 I CA -0.834 60.654 61.300 0.313 0.000 1.114 207 I CB 1.977 40.126 38.000 0.248 0.000 1.293 207 I HN 0.421 nan 8.210 nan 0.000 0.449 208 Y N 3.704 124.100 120.300 0.160 0.000 2.359 208 Y HA 0.511 5.060 4.550 -0.002 0.000 0.334 208 Y C 0.926 176.916 175.900 0.150 0.000 1.058 208 Y CA -1.012 57.190 58.100 0.169 0.000 1.244 208 Y CB 1.569 39.990 38.460 -0.064 0.000 1.187 208 Y HN 0.744 nan 8.280 nan 0.000 0.510 209 G N 3.948 112.518 108.800 -0.384 0.000 3.448 209 G HA2 0.355 4.314 3.960 -0.002 0.000 0.261 209 G HA3 0.355 4.314 3.960 -0.002 0.000 0.261 209 G C 0.504 174.992 174.900 -0.687 0.000 1.173 209 G CA 0.246 45.066 45.100 -0.466 0.000 0.835 209 G HN 0.976 nan 8.290 nan 0.000 0.534 210 G N 0.375 108.411 108.800 -1.274 0.000 3.019 210 G HA2 0.414 4.373 3.960 -0.002 0.000 0.152 210 G HA3 0.414 4.373 3.960 -0.002 0.000 0.152 210 G C 0.340 175.080 174.900 -0.267 0.000 1.320 210 G CA 0.249 44.932 45.100 -0.695 0.000 1.013 210 G HN 0.565 nan 8.290 nan 0.000 0.593 211 S N -0.030 115.625 115.700 -0.075 0.000 2.416 211 S HA 0.439 4.908 4.470 -0.002 0.000 0.302 211 S C -0.533 174.139 174.600 0.121 0.000 1.120 211 S CA -0.569 57.637 58.200 0.010 0.000 1.067 211 S CB 0.684 63.888 63.200 0.007 0.000 1.057 211 S HN 0.445 nan 8.310 nan 0.000 0.518 212 V N 4.911 124.884 119.914 0.099 0.000 2.313 212 V HA 0.540 4.660 4.120 -0.002 0.000 0.278 212 V C 0.753 176.883 176.094 0.060 0.000 1.017 212 V CA -0.360 62.033 62.300 0.155 0.000 0.823 212 V CB 0.597 32.550 31.823 0.216 0.000 1.010 212 V HN 1.068 nan 8.190 nan 0.000 0.443 213 T N 1.252 115.845 114.554 0.066 0.000 2.804 213 T HA 0.654 5.003 4.350 -0.002 0.000 0.272 213 T C 0.538 175.252 174.700 0.025 0.000 0.986 213 T CA -0.319 61.802 62.100 0.035 0.000 0.999 213 T CB 1.667 70.558 68.868 0.039 0.000 1.307 213 T HN 0.738 nan 8.240 nan 0.000 0.586 214 G N -0.981 107.832 108.800 0.020 0.000 2.508 214 G HA2 0.472 4.431 3.960 -0.002 0.000 0.301 214 G HA3 0.472 4.431 3.960 -0.002 0.000 0.301 214 G C 0.948 175.864 174.900 0.027 0.000 0.965 214 G CA 0.079 45.190 45.100 0.017 0.000 1.339 214 G HN 1.662 nan 8.290 nan 0.000 0.455 215 G N 3.067 111.888 108.800 0.035 0.000 2.909 215 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.198 215 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.198 215 G C 1.235 176.174 174.900 0.065 0.000 1.124 215 G CA 0.409 45.534 45.100 0.042 0.000 0.796 215 G HN 0.541 nan 8.290 nan 0.000 0.489 216 N N 0.939 119.687 118.700 0.079 0.000 2.039 216 N HA -0.128 4.611 4.740 -0.002 0.000 0.193 216 N C 2.638 178.262 175.510 0.190 0.000 1.044 216 N CA 2.841 55.964 53.050 0.121 0.000 0.847 216 N CB -1.030 37.541 38.487 0.140 0.000 1.030 216 N HN 1.110 nan 8.380 nan 0.000 0.422 217 C N 1.542 120.947 119.300 0.175 0.000 2.303 217 C HA -0.258 4.201 4.460 -0.002 0.000 0.273 217 C C 2.445 177.631 174.990 0.326 0.000 1.154 217 C CA 1.445 60.591 59.018 0.214 0.000 1.784 217 C CB -1.369 26.301 27.740 -0.117 0.000 1.993 217 C HN 0.484 nan 8.230 nan 0.000 0.430 218 K N 1.672 122.170 120.400 0.162 0.000 2.000 218 K HA -0.337 3.982 4.320 -0.002 0.000 0.218 218 K C 2.370 179.039 176.600 0.115 0.000 1.053 218 K CA 2.681 59.041 56.287 0.121 0.000 0.946 218 K CB -0.826 31.712 32.500 0.064 0.000 0.723 218 K HN 0.850 nan 8.250 nan 0.000 0.446 219 E N 0.497 120.754 120.200 0.095 0.000 2.136 219 E HA -0.261 4.088 4.350 -0.002 0.000 0.208 219 E C 2.210 178.832 176.600 0.036 0.000 1.035 219 E CA 1.917 58.352 56.400 0.058 0.000 0.838 219 E CB -0.215 29.517 29.700 0.054 0.000 0.748 219 E HN 0.459 nan 8.360 nan 0.000 0.459 220 L N 0.006 121.282 121.223 0.088 0.000 2.023 220 L HA -0.069 4.270 4.340 -0.002 0.000 0.205 220 L C 2.800 179.641 176.870 -0.048 0.000 1.073 220 L CA 0.956 55.789 54.840 -0.013 0.000 0.745 220 L CB -0.510 41.579 42.059 0.050 0.000 0.900 220 L HN 0.279 nan 8.230 nan 0.000 0.435 221 A N 0.230 123.121 122.820 0.118 0.000 1.940 221 A HA -0.244 4.075 4.320 -0.002 0.000 0.219 221 A C 2.384 179.901 177.584 -0.111 0.000 1.176 221 A CA 1.874 53.939 52.037 0.047 0.000 0.631 221 A CB -0.872 18.288 19.000 0.267 0.000 0.814 221 A HN 0.561 nan 8.150 nan 0.000 0.446 222 S N -0.930 114.734 115.700 -0.061 0.000 2.504 222 S HA -0.183 4.286 4.470 -0.002 0.000 0.257 222 S C 0.912 175.484 174.600 -0.046 0.000 0.986 222 S CA 1.307 59.471 58.200 -0.060 0.000 0.965 222 S CB -0.473 62.725 63.200 -0.004 0.000 0.744 222 S HN 0.619 nan 8.310 nan 0.000 0.523 223 Q N 0.694 120.435 119.800 -0.098 0.000 2.299 223 Q HA 0.304 4.643 4.340 -0.002 0.000 0.246 223 Q C 0.750 176.737 176.000 -0.022 0.000 0.935 223 Q CA -0.317 55.385 55.803 -0.168 0.000 0.887 223 Q CB 0.646 29.252 28.738 -0.220 0.000 1.223 223 Q HN 0.428 nan 8.270 nan 0.000 0.439 224 H N 1.311 120.365 119.070 -0.025 0.000 3.058 224 H HA -0.100 4.455 4.556 -0.002 0.000 0.303 224 H C 0.166 175.502 175.328 0.012 0.000 1.004 224 H CA 1.321 57.374 56.048 0.007 0.000 1.065 224 H CB -0.360 29.411 29.762 0.015 0.000 1.583 224 H HN 0.719 nan 8.280 nan 0.000 0.842 225 D N 1.473 121.990 120.400 0.195 0.000 2.423 225 D HA -0.018 4.622 4.640 -0.002 0.000 0.263 225 D C -0.498 175.906 176.300 0.173 0.000 1.255 225 D CA 0.211 54.301 54.000 0.150 0.000 0.965 225 D CB -0.433 40.453 40.800 0.143 0.000 0.933 225 D HN -0.073 nan 8.370 nan 0.000 0.507 226 V N 1.176 121.146 119.914 0.093 0.000 2.384 226 V HA 0.133 4.252 4.120 -0.002 0.000 0.287 226 V C 0.079 176.261 176.094 0.146 0.000 1.020 226 V CA -0.620 61.707 62.300 0.045 0.000 0.850 226 V CB 1.912 33.620 31.823 -0.191 0.000 0.987 226 V HN -0.035 nan 8.190 nan 0.000 0.436 227 D N 2.583 123.114 120.400 0.218 0.000 2.479 227 D HA 0.513 5.152 4.640 -0.002 0.000 0.218 227 D C 0.600 177.084 176.300 0.307 0.000 1.177 227 D CA 0.387 54.584 54.000 0.328 0.000 0.830 227 D CB 1.184 42.134 40.800 0.251 0.000 1.014 227 D HN 0.821 nan 8.370 nan 0.000 0.503 228 G N -0.192 108.645 108.800 0.061 0.000 2.327 228 G HA2 0.464 4.423 3.960 -0.002 0.000 0.291 228 G HA3 0.464 4.423 3.960 -0.002 0.000 0.291 228 G C -1.783 173.099 174.900 -0.029 0.000 1.290 228 G CA -1.133 43.937 45.100 -0.050 0.000 0.857 228 G HN 0.099 nan 8.290 nan 0.000 0.520 229 F N -1.632 118.279 119.950 -0.064 0.000 2.713 229 F HA 0.676 5.203 4.527 -0.001 0.000 0.311 229 F C -1.166 174.603 175.800 -0.053 0.000 1.141 229 F CA -1.254 56.752 58.000 0.010 0.000 0.939 229 F CB 2.123 41.145 39.000 0.037 0.000 1.325 229 F HN 0.482 nan 8.300 nan 0.000 0.453 230 L N 2.553 123.871 121.223 0.158 0.000 2.318 230 L HA 0.657 4.996 4.340 -0.002 0.000 0.277 230 L C -0.965 175.895 176.870 -0.016 0.000 1.008 230 L CA -0.548 54.302 54.840 0.017 0.000 0.846 230 L CB 1.340 43.370 42.059 -0.048 0.000 1.220 230 L HN 0.473 nan 8.230 nan 0.000 0.423 231 V N 4.563 124.460 119.914 -0.030 0.000 2.547 231 V HA 0.874 4.993 4.120 -0.002 0.000 0.299 231 V C 0.512 176.568 176.094 -0.065 0.000 1.040 231 V CA 0.182 62.456 62.300 -0.042 0.000 0.913 231 V CB 1.484 33.294 31.823 -0.022 0.000 0.992 231 V HN 0.844 nan 8.190 nan 0.000 0.449 232 G N 2.206 110.983 108.800 -0.039 0.000 3.392 232 G HA2 0.558 4.517 3.960 -0.002 0.000 0.185 232 G HA3 0.558 4.517 3.960 -0.002 0.000 0.185 232 G C 0.952 175.839 174.900 -0.022 0.000 1.206 232 G CA 0.390 45.480 45.100 -0.017 0.000 0.776 232 G HN 1.103 nan 8.290 nan 0.000 0.697 233 G N 0.949 109.737 108.800 -0.019 0.000 3.869 233 G HA2 -0.114 3.845 3.960 -0.002 0.000 0.260 233 G HA3 -0.114 3.845 3.960 -0.002 0.000 0.260 233 G C 2.035 176.919 174.900 -0.027 0.000 0.870 233 G CA 3.347 48.434 45.100 -0.023 0.000 0.731 233 G HN 1.754 nan 8.290 nan 0.000 1.403 234 A N -0.055 122.754 122.820 -0.019 0.000 1.941 234 A HA -0.321 3.998 4.320 -0.002 0.000 0.233 234 A C 2.830 180.404 177.584 -0.017 0.000 1.649 234 A CA 4.431 56.461 52.037 -0.012 0.000 0.726 234 A CB -1.515 17.485 19.000 0.001 0.000 0.843 234 A HN 1.941 nan 8.150 nan 0.000 0.511 235 S N 0.062 115.736 115.700 -0.044 0.000 2.423 235 S HA -0.191 4.278 4.470 -0.002 0.000 0.238 235 S C 1.702 176.241 174.600 -0.102 0.000 1.028 235 S CA 1.719 59.849 58.200 -0.117 0.000 1.000 235 S CB -1.016 62.040 63.200 -0.240 0.000 0.797 235 S HN 0.567 nan 8.310 nan 0.000 0.487 236 L N 0.030 121.205 121.223 -0.081 0.000 2.349 236 L HA 0.004 4.343 4.340 -0.002 0.000 0.220 236 L C 1.048 177.865 176.870 -0.089 0.000 1.130 236 L CA 1.021 55.792 54.840 -0.115 0.000 0.791 236 L CB -0.570 41.427 42.059 -0.103 0.000 0.918 236 L HN 0.349 nan 8.230 nan 0.000 0.444 237 K N -1.270 119.110 120.400 -0.033 0.000 2.346 237 K HA 0.334 4.653 4.320 -0.002 0.000 0.238 237 K C -1.839 174.790 176.600 0.049 0.000 1.039 237 K CA -1.927 54.357 56.287 -0.006 0.000 0.861 237 K CB 0.705 33.200 32.500 -0.008 0.000 1.278 237 K HN -0.442 nan 8.250 nan 0.000 0.460 238 P HA -0.256 nan 4.420 nan 0.000 0.223 238 P C 0.589 177.935 177.300 0.076 0.000 1.138 238 P CA 1.364 64.502 63.100 0.063 0.000 0.787 238 P CB 0.234 31.953 31.700 0.032 0.000 0.752 239 E N -1.395 118.849 120.200 0.073 0.000 2.097 239 E HA -0.219 4.130 4.350 -0.002 0.000 0.196 239 E C 1.664 178.339 176.600 0.125 0.000 1.000 239 E CA 0.889 57.330 56.400 0.069 0.000 0.804 239 E CB -0.594 29.134 29.700 0.046 0.000 0.740 239 E HN 0.031 nan 8.360 nan 0.000 0.454 240 F N 0.713 120.644 119.950 -0.031 0.000 2.027 240 F HA -0.312 4.214 4.527 -0.002 0.000 0.297 240 F C 2.097 177.862 175.800 -0.059 0.000 1.129 240 F CA 1.663 59.636 58.000 -0.044 0.000 1.195 240 F CB -1.079 37.922 39.000 0.002 0.000 0.960 240 F HN -0.074 nan 8.300 nan 0.000 0.485 241 V N 0.766 120.689 119.914 0.015 0.000 2.215 241 V HA -0.398 3.721 4.120 -0.002 0.000 0.249 241 V C 2.363 178.410 176.094 -0.079 0.000 1.054 241 V CA 2.252 64.487 62.300 -0.110 0.000 1.012 241 V CB -1.003 30.800 31.823 -0.034 0.000 0.639 241 V HN 0.351 nan 8.190 nan 0.000 0.448 242 D N -0.167 120.221 120.400 -0.020 0.000 2.355 242 D HA -0.257 4.382 4.640 -0.002 0.000 0.192 242 D C 2.001 178.277 176.300 -0.040 0.000 1.014 242 D CA 2.638 56.630 54.000 -0.015 0.000 0.862 242 D CB -0.214 40.590 40.800 0.007 0.000 0.986 242 D HN 0.436 nan 8.370 nan 0.000 0.456 243 I N 1.031 121.570 120.570 -0.051 0.000 2.052 243 I HA -0.306 3.863 4.170 -0.002 0.000 0.235 243 I C 2.676 178.684 176.117 -0.181 0.000 1.046 243 I CA 0.952 62.178 61.300 -0.123 0.000 1.308 243 I CB -0.422 37.501 38.000 -0.129 0.000 1.031 243 I HN 0.072 nan 8.210 nan 0.000 0.395 244 I N 0.908 121.332 120.570 -0.244 0.000 2.141 244 I HA -0.474 3.695 4.170 -0.002 0.000 0.243 244 I C 2.023 178.104 176.117 -0.060 0.000 1.035 244 I CA 2.304 63.444 61.300 -0.267 0.000 1.302 244 I CB -1.029 36.712 38.000 -0.432 0.000 1.006 244 I HN 0.404 nan 8.210 nan 0.000 0.413 245 N N 0.838 119.505 118.700 -0.055 0.000 2.314 245 N HA -0.127 4.612 4.740 -0.002 0.000 0.191 245 N C 0.858 176.404 175.510 0.060 0.000 1.007 245 N CA 0.308 53.361 53.050 0.005 0.000 0.883 245 N CB -0.260 38.220 38.487 -0.011 0.000 0.969 245 N HN 0.464 nan 8.380 nan 0.000 0.441 246 A N 1.791 124.672 122.820 0.102 0.000 2.664 246 A HA -0.003 4.316 4.320 -0.002 0.000 0.228 246 A C 0.520 178.118 177.584 0.023 0.000 1.091 246 A CA 0.810 52.934 52.037 0.146 0.000 0.793 246 A CB 0.085 19.318 19.000 0.387 0.000 1.003 246 A HN 0.497 nan 8.150 nan 0.000 0.510 247 K N 0.461 120.801 120.400 -0.100 0.000 2.931 247 K HA 0.268 4.587 4.320 -0.002 0.000 0.292 247 K C -0.724 175.781 176.600 -0.158 0.000 1.077 247 K CA -1.018 55.141 56.287 -0.213 0.000 0.829 247 K CB 0.204 32.656 32.500 -0.080 0.000 1.488 247 K HN 0.677 nan 8.250 nan 0.000 0.358 248 H N 0.000 119.007 119.070 -0.105 0.000 2.539 248 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 248 H CA 0.000 56.015 56.048 -0.055 0.000 1.023 248 H CB 0.000 29.736 29.762 -0.044 0.000 1.292 248 H HN 0.000 nan 8.280 nan 0.000 0.496