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 1xah_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKLQTTYPSN NYPIYVEHGA IKYIGTYLNQ FDQSFLLIDE YVNQYFANKF DATA SEQUENCE DXXXXXXNVH KVIIPAGEKT KTFEQYQETL EYILSHHVTR NTAIIAVGGG DATA SEQUENCE ATGDFAGFVA ATLLRGVHFI QVPTTILAHD SSVGGKVGIN SKQGKNLIGA DATA SEQUENCE FYRPTAVIYD LDFLKTLPFK QILSGYAEVY KHALLNGESA TQDIEQHFKD DATA SEQUENCE REILQSLNGM DKYIAKGIET KLDIVVADEK EQGVRKFLNL GHTFGHAVEY DATA SEQUENCE YHKIPHGHAV MVGIIYQFIV ANALFDSKHD ISHYIQYLIQ LGYPLDXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXG VQMVLMRQFG DIVVQHVDQL TLQHACEQLK DATA SEQUENCE TY 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.364 176.300 0.107 0.000 1.140 1 M CA 0.000 55.363 55.300 0.105 0.000 0.988 1 M CB 0.000 32.646 32.600 0.077 0.000 1.302 2 K N 5.909 126.342 120.400 0.055 0.000 2.339 2 K HA 0.686 5.006 4.320 -0.000 0.000 0.264 2 K C -1.737 174.804 176.600 -0.099 0.000 0.986 2 K CA -0.531 55.723 56.287 -0.054 0.000 0.866 2 K CB 1.052 33.506 32.500 -0.076 0.000 1.103 2 K HN 0.794 nan 8.250 nan 0.000 0.441 3 L N 2.577 123.727 121.223 -0.123 0.000 2.365 3 L HA 0.523 4.862 4.340 -0.000 0.000 0.267 3 L C -0.381 176.376 176.870 -0.187 0.000 1.033 3 L CA -0.936 53.834 54.840 -0.116 0.000 0.802 3 L CB 1.694 43.711 42.059 -0.069 0.000 1.267 3 L HN 0.682 nan 8.230 nan 0.000 0.457 4 Q N 0.008 119.695 119.800 -0.190 0.000 2.352 4 Q HA 0.266 4.606 4.340 -0.000 0.000 0.270 4 Q C -1.050 174.783 176.000 -0.279 0.000 1.006 4 Q CA -0.622 55.039 55.803 -0.236 0.000 0.880 4 Q CB 2.160 30.793 28.738 -0.175 0.000 1.392 4 Q HN 0.741 nan 8.270 nan 0.000 0.401 5 T N -0.153 114.153 114.554 -0.413 0.000 2.926 5 T HA 0.269 4.619 4.350 -0.000 0.000 0.307 5 T C 0.569 175.093 174.700 -0.294 0.000 1.059 5 T CA 0.169 62.002 62.100 -0.445 0.000 1.122 5 T CB 0.817 69.341 68.868 -0.573 0.000 0.972 5 T HN 0.646 nan 8.240 nan 0.000 0.545 6 T N 0.451 114.789 114.554 -0.360 0.000 3.350 6 T HA 0.357 4.707 4.350 -0.000 0.000 0.246 6 T C -0.505 174.068 174.700 -0.212 0.000 1.284 6 T CA -0.800 61.166 62.100 -0.223 0.000 1.329 6 T CB -1.006 67.752 68.868 -0.183 0.000 1.033 6 T HN 0.637 nan 8.240 nan 0.000 0.632 7 Y N 1.891 122.151 120.300 -0.067 0.000 2.326 7 Y HA 0.356 4.906 4.550 -0.000 0.000 0.324 7 Y C -0.865 175.016 175.900 -0.031 0.000 1.291 7 Y CA -2.497 55.577 58.100 -0.043 0.000 1.348 7 Y CB 1.057 39.501 38.460 -0.028 0.000 1.294 7 Y HN 0.132 nan 8.280 nan 0.000 0.525 8 P HA -0.102 nan 4.420 nan 0.000 0.226 8 P C -0.555 176.786 177.300 0.067 0.000 1.146 8 P CA 1.288 64.435 63.100 0.078 0.000 0.773 8 P CB 0.259 31.993 31.700 0.057 0.000 0.772 9 S N -2.419 113.337 115.700 0.093 0.000 2.645 9 S HA 0.207 4.677 4.470 -0.000 0.000 0.268 9 S C -0.990 173.650 174.600 0.067 0.000 1.110 9 S CA -0.932 57.306 58.200 0.063 0.000 0.823 9 S CB -0.431 62.788 63.200 0.032 0.000 1.091 9 S HN 0.119 nan 8.310 nan 0.000 0.466 10 N N 0.768 119.504 118.700 0.061 0.000 2.641 10 N HA -0.143 4.597 4.740 -0.000 0.000 0.267 10 N C -1.068 174.526 175.510 0.140 0.000 1.087 10 N CA 0.508 53.598 53.050 0.066 0.000 0.731 10 N CB -1.104 37.381 38.487 -0.003 0.000 0.886 10 N HN 0.603 nan 8.380 nan 0.000 0.547 11 N N 0.729 119.528 118.700 0.164 0.000 2.459 11 N HA 0.534 5.274 4.740 -0.000 0.000 0.288 11 N C -0.709 174.921 175.510 0.199 0.000 1.186 11 N CA -0.231 52.927 53.050 0.179 0.000 0.917 11 N CB 1.026 39.553 38.487 0.065 0.000 1.219 11 N HN 0.310 nan 8.380 nan 0.000 0.525 12 Y N -1.950 118.386 120.300 0.060 0.000 2.512 12 Y HA 0.672 5.222 4.550 -0.000 0.000 0.348 12 Y C -2.930 172.938 175.900 -0.052 0.000 0.990 12 Y CA -2.593 55.514 58.100 0.012 0.000 1.033 12 Y CB 1.009 39.471 38.460 0.003 0.000 1.259 12 Y HN 0.322 nan 8.280 nan 0.000 0.461 13 P HA 0.427 nan 4.420 nan 0.000 0.278 13 P C -0.727 176.445 177.300 -0.214 0.000 1.258 13 P CA -0.263 62.691 63.100 -0.243 0.000 0.811 13 P CB 2.161 33.607 31.700 -0.424 0.000 1.063 14 I N 1.767 122.142 120.570 -0.324 0.000 2.583 14 I HA 0.190 4.359 4.170 -0.000 0.000 0.276 14 I C -0.561 175.481 176.117 -0.125 0.000 1.089 14 I CA -0.727 60.503 61.300 -0.118 0.000 1.103 14 I CB 0.661 38.654 38.000 -0.013 0.000 1.209 14 I HN 0.207 nan 8.210 nan 0.000 0.484 15 Y N 5.018 125.363 120.300 0.075 0.000 2.624 15 Y HA 0.229 4.779 4.550 -0.000 0.000 0.354 15 Y C 0.463 176.472 175.900 0.182 0.000 1.051 15 Y CA -0.548 57.593 58.100 0.067 0.000 1.377 15 Y CB 0.380 38.825 38.460 -0.025 0.000 1.168 15 Y HN 0.189 nan 8.280 nan 0.000 0.525 16 V N 4.017 124.099 119.914 0.279 0.000 2.294 16 V HA 0.495 4.615 4.120 -0.000 0.000 0.272 16 V C -0.375 175.807 176.094 0.145 0.000 1.027 16 V CA -0.767 61.661 62.300 0.215 0.000 0.823 16 V CB 0.255 32.187 31.823 0.181 0.000 1.030 16 V HN 0.811 nan 8.190 nan 0.000 0.457 17 E N 2.540 122.806 120.200 0.111 0.000 2.409 17 E HA 0.352 4.702 4.350 -0.000 0.000 0.280 17 E C -1.331 175.285 176.600 0.027 0.000 1.079 17 E CA -1.027 55.436 56.400 0.105 0.000 0.840 17 E CB 1.051 30.868 29.700 0.194 0.000 1.309 17 E HN 0.555 nan 8.360 nan 0.000 0.447 18 H N 0.345 119.422 119.070 0.012 0.000 3.017 18 H HA 0.276 4.832 4.556 -0.000 0.000 0.276 18 H C 0.863 176.167 175.328 -0.041 0.000 1.062 18 H CA 1.671 57.704 56.048 -0.025 0.000 1.486 18 H CB 1.060 30.809 29.762 -0.022 0.000 1.507 18 H HN 0.946 nan 8.280 nan 0.000 0.508 19 G N 2.554 111.340 108.800 -0.025 0.000 2.144 19 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.218 19 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.218 19 G C 1.257 176.107 174.900 -0.084 0.000 0.988 19 G CA 0.139 45.192 45.100 -0.078 0.000 0.659 19 G HN 0.725 nan 8.290 nan 0.000 0.522 20 A N 0.098 122.930 122.820 0.020 0.000 2.225 20 A HA 0.239 4.559 4.320 -0.000 0.000 0.215 20 A C 2.135 179.790 177.584 0.118 0.000 1.164 20 A CA 1.595 53.722 52.037 0.151 0.000 0.710 20 A CB -0.295 18.923 19.000 0.364 0.000 0.780 20 A HN 1.282 nan 8.150 nan 0.000 0.473 21 I N 0.247 120.838 120.570 0.034 0.000 2.502 21 I HA -0.352 3.818 4.170 -0.000 0.000 0.258 21 I C 2.442 178.589 176.117 0.051 0.000 1.172 21 I CA 2.057 63.409 61.300 0.086 0.000 1.430 21 I CB -0.128 37.840 38.000 -0.054 0.000 1.086 21 I HN 0.598 nan 8.210 nan 0.000 0.440 22 K N 0.135 120.471 120.400 -0.107 0.000 2.063 22 K HA -0.252 4.067 4.320 -0.000 0.000 0.208 22 K C 1.855 178.386 176.600 -0.115 0.000 1.048 22 K CA 1.764 57.948 56.287 -0.172 0.000 0.928 22 K CB -0.966 31.324 32.500 -0.351 0.000 0.713 22 K HN 0.265 nan 8.250 nan 0.000 0.442 23 Y N 1.865 122.146 120.300 -0.032 0.000 2.556 23 Y HA -0.073 4.477 4.550 -0.000 0.000 0.290 23 Y C 2.008 178.001 175.900 0.155 0.000 1.149 23 Y CA 0.574 58.641 58.100 -0.055 0.000 1.329 23 Y CB -0.513 37.768 38.460 -0.297 0.000 0.975 23 Y HN 0.059 nan 8.280 nan 0.000 0.561 24 I N -1.153 119.602 120.570 0.308 0.000 2.353 24 I HA -0.179 3.991 4.170 -0.000 0.000 0.248 24 I C 2.639 178.935 176.117 0.297 0.000 1.119 24 I CA 1.200 62.698 61.300 0.331 0.000 1.417 24 I CB -0.846 37.319 38.000 0.276 0.000 1.078 24 I HN 0.239 nan 8.210 nan 0.000 0.421 25 G N 1.265 110.182 108.800 0.194 0.000 2.418 25 G HA2 -0.282 3.677 3.960 -0.000 0.000 0.217 25 G HA3 -0.282 3.677 3.960 -0.000 0.000 0.217 25 G C 1.781 176.739 174.900 0.096 0.000 1.158 25 G CA 1.483 46.663 45.100 0.133 0.000 0.771 25 G HN 0.453 nan 8.290 nan 0.000 0.545 26 T N -1.796 112.797 114.554 0.066 0.000 2.822 26 T HA -0.217 4.133 4.350 -0.000 0.000 0.270 26 T C 2.031 176.633 174.700 -0.163 0.000 1.064 26 T CA 1.602 63.667 62.100 -0.059 0.000 1.131 26 T CB -0.420 68.390 68.868 -0.098 0.000 0.858 26 T HN 0.373 nan 8.240 nan 0.000 0.483 27 Y N 0.915 121.216 120.300 0.001 0.000 2.205 27 Y HA 0.397 4.947 4.550 -0.000 0.000 0.292 27 Y C 2.479 178.213 175.900 -0.276 0.000 1.119 27 Y CA -0.060 57.973 58.100 -0.112 0.000 1.117 27 Y CB -0.485 38.046 38.460 0.118 0.000 1.037 27 Y HN 0.023 nan 8.280 nan 0.000 0.510 28 L N 0.611 121.969 121.223 0.224 0.000 2.256 28 L HA -0.396 3.943 4.340 -0.000 0.000 0.218 28 L C 1.969 178.869 176.870 0.051 0.000 1.089 28 L CA 1.928 56.925 54.840 0.262 0.000 0.777 28 L CB -0.611 41.586 42.059 0.231 0.000 0.890 28 L HN 0.395 nan 8.230 nan 0.000 0.439 29 N N 0.159 118.813 118.700 -0.077 0.000 2.120 29 N HA -0.221 4.519 4.740 -0.000 0.000 0.188 29 N C 1.642 177.052 175.510 -0.166 0.000 1.024 29 N CA 1.151 54.146 53.050 -0.092 0.000 0.852 29 N CB -0.015 38.416 38.487 -0.094 0.000 1.003 29 N HN 0.438 nan 8.380 nan 0.000 0.424 30 Q N -0.483 119.081 119.800 -0.393 0.000 2.344 30 Q HA 0.022 4.362 4.340 -0.000 0.000 0.212 30 Q C -0.932 174.828 176.000 -0.400 0.000 0.943 30 Q CA 0.287 55.841 55.803 -0.414 0.000 0.955 30 Q CB -0.248 28.207 28.738 -0.471 0.000 1.000 30 Q HN 0.247 nan 8.270 nan 0.000 0.488 31 F N 0.606 120.586 119.950 0.050 0.000 2.540 31 F HA 0.330 4.857 4.527 -0.000 0.000 0.317 31 F C 0.844 176.694 175.800 0.084 0.000 1.104 31 F CA -1.820 56.229 58.000 0.082 0.000 0.913 31 F CB 1.612 40.672 39.000 0.100 0.000 1.170 31 F HN -0.188 nan 8.300 nan 0.000 0.450 32 D N 0.830 121.412 120.400 0.303 0.000 2.095 32 D HA -0.115 4.525 4.640 -0.000 0.000 0.192 32 D C 0.234 176.639 176.300 0.174 0.000 0.990 32 D CA 1.630 55.746 54.000 0.193 0.000 0.836 32 D CB 0.165 41.069 40.800 0.173 0.000 0.979 32 D HN 0.567 nan 8.370 nan 0.000 0.447 33 Q N -0.517 119.381 119.800 0.164 0.000 2.416 33 Q HA 0.611 4.951 4.340 -0.000 0.000 0.279 33 Q C -1.056 174.964 176.000 0.032 0.000 1.101 33 Q CA -0.631 55.213 55.803 0.069 0.000 0.830 33 Q CB 2.566 31.284 28.738 -0.032 0.000 1.402 33 Q HN -0.128 nan 8.270 nan 0.000 0.445 34 S N 0.606 116.252 115.700 -0.090 0.000 2.575 34 S HA 0.545 5.014 4.470 -0.000 0.000 0.278 34 S C -1.512 172.971 174.600 -0.195 0.000 1.139 34 S CA -0.614 57.557 58.200 -0.049 0.000 0.954 34 S CB 0.591 63.845 63.200 0.090 0.000 1.054 34 S HN 0.368 nan 8.310 nan 0.000 0.483 35 F N 2.365 122.332 119.950 0.028 0.000 2.361 35 F HA 0.444 4.970 4.527 -0.000 0.000 0.364 35 F C -0.043 175.767 175.800 0.017 0.000 1.117 35 F CA -0.743 57.268 58.000 0.018 0.000 1.071 35 F CB 1.021 39.976 39.000 -0.075 0.000 1.188 35 F HN 0.390 nan 8.300 nan 0.000 0.464 36 L N 5.661 126.977 121.223 0.155 0.000 2.334 36 L HA 0.379 4.719 4.340 -0.000 0.000 0.286 36 L C -1.062 175.850 176.870 0.070 0.000 1.108 36 L CA -0.243 54.627 54.840 0.051 0.000 0.875 36 L CB -0.230 41.815 42.059 -0.023 0.000 1.246 36 L HN 0.412 nan 8.230 nan 0.000 0.439 37 L N 6.613 127.880 121.223 0.074 0.000 2.283 37 L HA 0.444 4.784 4.340 -0.000 0.000 0.287 37 L C -0.170 176.719 176.870 0.031 0.000 1.073 37 L CA 0.525 55.411 54.840 0.077 0.000 0.822 37 L CB 0.991 43.118 42.059 0.114 0.000 1.186 37 L HN 0.549 nan 8.230 nan 0.000 0.436 38 I N 2.389 122.971 120.570 0.020 0.000 2.608 38 I HA 0.317 4.487 4.170 -0.000 0.000 0.295 38 I C -0.261 175.875 176.117 0.032 0.000 1.049 38 I CA -0.762 60.546 61.300 0.014 0.000 1.063 38 I CB 1.691 39.694 38.000 0.004 0.000 1.248 38 I HN 0.503 nan 8.210 nan 0.000 0.424 39 D N 5.789 126.211 120.400 0.037 0.000 2.525 39 D HA -0.102 4.538 4.640 -0.000 0.000 0.235 39 D C 0.936 177.257 176.300 0.035 0.000 1.137 39 D CA 0.698 54.704 54.000 0.010 0.000 0.868 39 D CB 1.236 42.055 40.800 0.033 0.000 1.180 39 D HN 0.758 nan 8.370 nan 0.000 0.465 40 E N 3.093 123.260 120.200 -0.054 0.000 2.048 40 E HA -0.270 4.080 4.350 -0.000 0.000 0.202 40 E C 1.547 178.241 176.600 0.156 0.000 1.021 40 E CA 1.537 57.926 56.400 -0.018 0.000 0.825 40 E CB -0.104 29.500 29.700 -0.159 0.000 0.756 40 E HN 0.717 nan 8.360 nan 0.000 0.454 41 Y N -0.248 120.098 120.300 0.077 0.000 2.133 41 Y HA -0.186 4.363 4.550 -0.000 0.000 0.287 41 Y C 2.619 178.645 175.900 0.210 0.000 1.134 41 Y CA 0.414 58.582 58.100 0.113 0.000 1.133 41 Y CB -0.124 38.424 38.460 0.147 0.000 0.987 41 Y HN -0.030 nan 8.280 nan 0.000 0.502 42 V N 0.829 120.992 119.914 0.415 0.000 2.370 42 V HA -0.377 3.742 4.120 -0.000 0.000 0.252 42 V C 1.888 178.251 176.094 0.449 0.000 1.068 42 V CA 2.297 64.872 62.300 0.459 0.000 1.061 42 V CB -0.828 31.208 31.823 0.355 0.000 0.656 42 V HN 0.472 nan 8.190 nan 0.000 0.455 43 N N -0.386 118.504 118.700 0.317 0.000 2.166 43 N HA -0.182 4.558 4.740 -0.000 0.000 0.186 43 N C 1.892 177.532 175.510 0.217 0.000 1.019 43 N CA 1.172 54.393 53.050 0.285 0.000 0.856 43 N CB -0.092 38.509 38.487 0.190 0.000 0.993 43 N HN 0.423 nan 8.380 nan 0.000 0.426 44 Q N -0.438 119.448 119.800 0.143 0.000 2.020 44 Q HA -0.152 4.188 4.340 -0.000 0.000 0.202 44 Q C 1.797 177.754 176.000 -0.072 0.000 0.982 44 Q CA 1.458 57.264 55.803 0.006 0.000 0.838 44 Q CB -0.829 27.852 28.738 -0.094 0.000 0.899 44 Q HN 0.563 nan 8.270 nan 0.000 0.423 45 Y N -0.422 119.763 120.300 -0.192 0.000 2.145 45 Y HA -0.180 4.370 4.550 -0.000 0.000 0.286 45 Y C 1.464 176.959 175.900 -0.674 0.000 1.145 45 Y CA 1.279 59.025 58.100 -0.590 0.000 1.148 45 Y CB -0.120 37.707 38.460 -1.055 0.000 0.981 45 Y HN 0.070 nan 8.280 nan 0.000 0.507 46 F N -2.406 117.767 119.950 0.372 0.000 2.764 46 F HA 0.459 4.986 4.527 -0.000 0.000 0.310 46 F C 1.621 177.563 175.800 0.237 0.000 1.124 46 F CA 0.025 58.185 58.000 0.266 0.000 1.252 46 F CB -0.538 38.675 39.000 0.355 0.000 1.010 46 F HN -0.113 nan 8.300 nan 0.000 0.518 47 A N 0.827 123.856 122.820 0.348 0.000 1.997 47 A HA -0.281 4.039 4.320 -0.000 0.000 0.221 47 A C 1.935 179.668 177.584 0.249 0.000 1.172 47 A CA 2.370 54.600 52.037 0.323 0.000 0.645 47 A CB -0.806 18.315 19.000 0.201 0.000 0.813 47 A HN 0.582 nan 8.150 nan 0.000 0.454 48 N N -0.919 117.875 118.700 0.157 0.000 2.300 48 N HA -0.059 4.681 4.740 -0.000 0.000 0.179 48 N C 1.347 176.868 175.510 0.017 0.000 1.016 48 N CA 0.615 53.718 53.050 0.088 0.000 0.876 48 N CB -0.041 38.483 38.487 0.061 0.000 0.979 48 N HN 0.236 nan 8.380 nan 0.000 0.432 49 K N 0.349 120.695 120.400 -0.089 0.000 2.442 49 K HA -0.068 4.252 4.320 -0.000 0.000 0.198 49 K C 0.612 176.951 176.600 -0.435 0.000 1.044 49 K CA 0.969 57.058 56.287 -0.330 0.000 0.948 49 K CB -0.024 32.151 32.500 -0.541 0.000 0.762 49 K HN 0.268 nan 8.250 nan 0.000 0.472 50 F N 0.208 120.254 119.950 0.160 0.000 2.637 50 F HA 0.157 4.683 4.527 -0.000 0.000 0.284 50 F C 0.895 176.757 175.800 0.103 0.000 1.105 50 F CA -0.781 57.301 58.000 0.137 0.000 1.356 50 F CB -0.287 38.813 39.000 0.167 0.000 1.096 50 F HN -0.166 nan 8.300 nan 0.000 0.616 59 V N 2.886 122.701 119.914 -0.165 0.000 2.417 59 V HA 0.487 4.607 4.120 -0.000 0.000 0.291 59 V C -0.898 175.066 176.094 -0.215 0.000 1.024 59 V CA -0.445 61.808 62.300 -0.079 0.000 0.861 59 V CB 1.422 33.245 31.823 0.001 0.000 0.985 59 V HN 0.150 nan 8.190 nan 0.000 0.436 60 H N 1.992 120.945 119.070 -0.195 0.000 2.572 60 H HA 0.599 5.155 4.556 -0.000 0.000 0.359 60 H C -0.423 174.938 175.328 0.054 0.000 1.134 60 H CA -0.901 55.116 56.048 -0.051 0.000 1.187 60 H CB 1.481 31.202 29.762 -0.069 0.000 1.597 60 H HN 0.561 nan 8.280 nan 0.000 0.524 61 K N 1.979 122.508 120.400 0.215 0.000 2.183 61 K HA 0.524 4.843 4.320 -0.000 0.000 0.274 61 K C -1.225 175.480 176.600 0.175 0.000 1.009 61 K CA -0.626 55.757 56.287 0.160 0.000 0.888 61 K CB 0.780 33.352 32.500 0.119 0.000 1.078 61 K HN 0.398 nan 8.250 nan 0.000 0.459 62 V N 6.341 126.333 119.914 0.129 0.000 2.326 62 V HA 0.291 4.411 4.120 -0.000 0.000 0.281 62 V C -0.256 175.838 176.094 0.001 0.000 1.015 62 V CA -0.966 61.356 62.300 0.036 0.000 0.823 62 V CB 1.078 32.926 31.823 0.041 0.000 1.009 62 V HN 0.694 nan 8.190 nan 0.000 0.436 63 I N 6.665 127.216 120.570 -0.031 0.000 2.337 63 I HA 0.389 4.559 4.170 -0.000 0.000 0.291 63 I C 0.297 176.370 176.117 -0.075 0.000 1.046 63 I CA 0.171 61.456 61.300 -0.025 0.000 1.324 63 I CB 0.897 38.893 38.000 -0.006 0.000 1.409 63 I HN 0.608 nan 8.210 nan 0.000 0.494 64 I N 5.684 126.206 120.570 -0.079 0.000 2.947 64 I HA 0.663 4.833 4.170 -0.000 0.000 0.314 64 I C -2.584 173.424 176.117 -0.182 0.000 1.028 64 I CA -2.597 58.612 61.300 -0.151 0.000 1.077 64 I CB 1.519 39.411 38.000 -0.179 0.000 1.274 64 I HN 0.181 nan 8.210 nan 0.000 0.485 65 P HA 0.013 nan 4.420 nan 0.000 0.271 65 P C -0.843 176.289 177.300 -0.282 0.000 1.228 65 P CA -0.026 62.927 63.100 -0.245 0.000 0.797 65 P CB 0.335 31.884 31.700 -0.252 0.000 0.914 66 A N 1.398 123.995 122.820 -0.371 0.000 2.331 66 A HA 0.572 4.892 4.320 -0.000 0.000 0.283 66 A C 1.103 178.510 177.584 -0.295 0.000 1.142 66 A CA 0.372 52.118 52.037 -0.485 0.000 0.812 66 A CB -0.804 17.539 19.000 -1.096 0.000 1.074 66 A HN 0.781 nan 8.150 nan 0.000 0.497 67 G N 1.700 110.383 108.800 -0.195 0.000 2.627 67 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.312 67 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.312 67 G C 0.861 175.688 174.900 -0.122 0.000 1.299 67 G CA 1.054 46.087 45.100 -0.112 0.000 0.989 67 G HN 1.071 nan 8.290 nan 0.000 0.547 68 E N 0.610 120.754 120.200 -0.095 0.000 2.401 68 E HA -0.024 4.326 4.350 -0.000 0.000 0.199 68 E C 2.414 178.944 176.600 -0.117 0.000 1.023 68 E CA 1.670 58.015 56.400 -0.091 0.000 0.859 68 E CB -0.152 29.511 29.700 -0.062 0.000 0.780 68 E HN 0.559 nan 8.360 nan 0.000 0.523 69 K N -1.042 119.273 120.400 -0.142 0.000 2.280 69 K HA -0.114 4.206 4.320 -0.000 0.000 0.202 69 K C 1.987 178.468 176.600 -0.199 0.000 1.047 69 K CA 1.438 57.634 56.287 -0.152 0.000 0.942 69 K CB -0.107 32.296 32.500 -0.162 0.000 0.739 69 K HN 0.067 nan 8.250 nan 0.000 0.457 70 T N 0.666 115.053 114.554 -0.278 0.000 3.054 70 T HA 0.025 4.375 4.350 -0.000 0.000 0.259 70 T C 0.761 175.171 174.700 -0.483 0.000 1.092 70 T CA 0.483 62.290 62.100 -0.488 0.000 1.121 70 T CB 0.155 68.615 68.868 -0.679 0.000 0.912 70 T HN 0.043 nan 8.240 nan 0.000 0.489 71 K N 3.264 123.533 120.400 -0.218 0.000 3.233 71 K HA 0.096 4.416 4.320 -0.000 0.000 0.283 71 K C 0.182 176.784 176.600 0.004 0.000 1.209 71 K CA -0.124 56.135 56.287 -0.047 0.000 1.197 71 K CB -0.188 32.288 32.500 -0.039 0.000 1.431 71 K HN 0.431 nan 8.250 nan 0.000 0.326 72 T N -3.586 110.982 114.554 0.022 0.000 2.940 72 T HA 0.229 4.579 4.350 -0.000 0.000 0.288 72 T C 0.677 175.518 174.700 0.235 0.000 1.033 72 T CA -0.895 61.267 62.100 0.102 0.000 1.033 72 T CB 0.976 69.881 68.868 0.061 0.000 1.079 72 T HN 0.078 nan 8.240 nan 0.000 0.496 73 F N 1.567 121.594 119.950 0.128 0.000 2.216 73 F HA -0.011 4.515 4.527 -0.000 0.000 0.300 73 F C 2.304 178.230 175.800 0.210 0.000 1.085 73 F CA 1.397 59.524 58.000 0.210 0.000 1.326 73 F CB -0.164 38.917 39.000 0.135 0.000 1.027 73 F HN 0.678 nan 8.300 nan 0.000 0.497 74 E N -0.397 120.028 120.200 0.375 0.000 2.047 74 E HA -0.277 4.073 4.350 -0.000 0.000 0.191 74 E C 2.011 178.718 176.600 0.178 0.000 0.987 74 E CA 1.224 57.759 56.400 0.225 0.000 0.799 74 E CB -0.978 28.791 29.700 0.115 0.000 0.752 74 E HN 0.388 nan 8.360 nan 0.000 0.449 75 Q N 0.431 120.320 119.800 0.149 0.000 2.291 75 Q HA -0.139 4.201 4.340 -0.000 0.000 0.205 75 Q C 1.847 178.063 176.000 0.361 0.000 0.970 75 Q CA 1.015 56.878 55.803 0.101 0.000 0.876 75 Q CB -0.499 28.155 28.738 -0.141 0.000 0.935 75 Q HN 0.532 nan 8.270 nan 0.000 0.455 76 Y N -0.326 120.153 120.300 0.299 0.000 2.220 76 Y HA -0.200 4.350 4.550 -0.000 0.000 0.291 76 Y C 2.331 178.236 175.900 0.008 0.000 1.129 76 Y CA 1.608 59.821 58.100 0.189 0.000 1.161 76 Y CB 0.143 38.584 38.460 -0.032 0.000 0.997 76 Y HN 0.246 nan 8.280 nan 0.000 0.522 77 Q N 0.447 120.201 119.800 -0.077 0.000 2.079 77 Q HA -0.244 4.096 4.340 -0.000 0.000 0.200 77 Q C 2.293 178.226 176.000 -0.111 0.000 0.974 77 Q CA 1.724 57.417 55.803 -0.184 0.000 0.840 77 Q CB -0.198 28.535 28.738 -0.008 0.000 0.898 77 Q HN 0.611 nan 8.270 nan 0.000 0.430 78 E N -0.736 119.459 120.200 -0.007 0.000 2.077 78 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 78 E C 1.655 178.266 176.600 0.019 0.000 0.989 78 E CA 1.692 58.099 56.400 0.011 0.000 0.800 78 E CB 0.086 29.800 29.700 0.024 0.000 0.746 78 E HN 0.360 nan 8.360 nan 0.000 0.452 79 T N 1.439 116.016 114.554 0.039 0.000 2.777 79 T HA -0.082 4.268 4.350 -0.000 0.000 0.266 79 T C 1.942 176.579 174.700 -0.105 0.000 1.040 79 T CA 0.742 62.857 62.100 0.025 0.000 1.141 79 T CB -0.131 68.847 68.868 0.184 0.000 0.868 79 T HN 0.131 nan 8.240 nan 0.000 0.444 80 L N 0.750 121.835 121.223 -0.229 0.000 2.017 80 L HA -0.097 4.242 4.340 -0.000 0.000 0.208 80 L C 2.943 179.669 176.870 -0.240 0.000 1.073 80 L CA 1.196 55.835 54.840 -0.334 0.000 0.745 80 L CB -0.375 41.379 42.059 -0.508 0.000 0.894 80 L HN 0.163 nan 8.230 nan 0.000 0.432 81 E N -0.556 119.543 120.200 -0.168 0.000 2.038 81 E HA -0.285 4.065 4.350 -0.000 0.000 0.195 81 E C 1.944 178.510 176.600 -0.055 0.000 1.000 81 E CA 1.573 57.907 56.400 -0.109 0.000 0.803 81 E CB -0.549 29.112 29.700 -0.066 0.000 0.750 81 E HN 0.488 nan 8.360 nan 0.000 0.448 82 Y N 1.245 121.476 120.300 -0.115 0.000 2.128 82 Y HA -0.205 4.345 4.550 -0.000 0.000 0.284 82 Y C 2.260 178.115 175.900 -0.074 0.000 1.154 82 Y CA 1.641 59.712 58.100 -0.047 0.000 1.149 82 Y CB -0.318 38.125 38.460 -0.029 0.000 0.976 82 Y HN -0.053 nan 8.280 nan 0.000 0.505 83 I N -0.350 120.123 120.570 -0.163 0.000 2.252 83 I HA -0.318 3.852 4.170 -0.000 0.000 0.245 83 I C 2.302 178.176 176.117 -0.405 0.000 1.102 83 I CA 1.222 62.154 61.300 -0.613 0.000 1.385 83 I CB -0.432 37.038 38.000 -0.883 0.000 1.064 83 I HN 0.262 nan 8.210 nan 0.000 0.414 84 L N 0.548 121.601 121.223 -0.283 0.000 2.127 84 L HA -0.234 4.105 4.340 -0.000 0.000 0.211 84 L C 2.791 179.537 176.870 -0.207 0.000 1.089 84 L CA 1.676 56.387 54.840 -0.215 0.000 0.757 84 L CB -0.642 41.300 42.059 -0.195 0.000 0.899 84 L HN 0.390 nan 8.230 nan 0.000 0.434 85 S N -1.195 114.387 115.700 -0.198 0.000 2.419 85 S HA -0.227 4.243 4.470 -0.000 0.000 0.233 85 S C 1.417 175.802 174.600 -0.358 0.000 1.016 85 S CA 0.942 58.968 58.200 -0.291 0.000 0.974 85 S CB -0.608 62.436 63.200 -0.260 0.000 0.786 85 S HN 0.504 nan 8.310 nan 0.000 0.492 86 H N 1.825 120.712 119.070 -0.306 0.000 2.669 86 H HA 0.276 4.832 4.556 -0.000 0.000 0.297 86 H C -0.151 175.169 175.328 -0.014 0.000 1.071 86 H CA 0.134 56.106 56.048 -0.126 0.000 1.182 86 H CB -1.163 28.608 29.762 0.014 0.000 1.343 86 H HN 0.451 nan 8.280 nan 0.000 0.582 87 H N -0.558 118.550 119.070 0.064 0.000 2.252 87 H HA -0.143 4.412 4.556 -0.000 0.000 0.314 87 H C 0.545 175.920 175.328 0.078 0.000 0.918 87 H CA 0.824 56.898 56.048 0.043 0.000 1.042 87 H CB -1.623 28.156 29.762 0.027 0.000 1.604 87 H HN 0.347 nan 8.280 nan 0.000 0.331 88 V N 0.327 120.326 119.914 0.142 0.000 3.295 88 V HA 0.764 4.884 4.120 -0.000 0.000 0.308 88 V C 1.015 177.171 176.094 0.103 0.000 1.068 88 V CA 0.017 62.404 62.300 0.145 0.000 1.062 88 V CB 2.160 34.049 31.823 0.111 0.000 1.162 88 V HN 0.642 nan 8.190 nan 0.000 0.456 89 T N -1.359 113.256 114.554 0.102 0.000 2.864 89 T HA 0.513 4.863 4.350 -0.000 0.000 0.289 89 T C 0.544 175.278 174.700 0.057 0.000 1.082 89 T CA -0.825 61.322 62.100 0.077 0.000 1.009 89 T CB 1.814 70.739 68.868 0.096 0.000 1.234 89 T HN 0.619 nan 8.240 nan 0.000 0.526 90 R N 0.017 120.540 120.500 0.037 0.000 2.285 90 R HA 0.061 4.401 4.340 -0.000 0.000 0.213 90 R C 0.800 177.108 176.300 0.013 0.000 1.068 90 R CA 0.745 56.844 56.100 -0.002 0.000 1.004 90 R CB -0.340 29.956 30.300 -0.008 0.000 0.873 90 R HN 0.561 nan 8.270 nan 0.000 0.467 91 N N 0.540 119.319 118.700 0.132 0.000 2.451 91 N HA 0.031 4.771 4.740 -0.000 0.000 0.264 91 N C -1.218 174.508 175.510 0.360 0.000 1.167 91 N CA 0.052 53.292 53.050 0.318 0.000 0.898 91 N CB 0.630 39.300 38.487 0.305 0.000 1.176 91 N HN -0.113 nan 8.380 nan 0.000 0.507 92 T N -0.027 114.652 114.554 0.208 0.000 2.895 92 T HA 0.723 5.073 4.350 -0.000 0.000 0.283 92 T C -0.475 174.235 174.700 0.016 0.000 1.014 92 T CA -0.582 61.610 62.100 0.153 0.000 1.037 92 T CB 1.602 70.569 68.868 0.165 0.000 1.006 92 T HN 0.212 nan 8.240 nan 0.000 0.468 93 A N 2.829 125.555 122.820 -0.156 0.000 2.355 93 A HA 0.784 5.104 4.320 -0.000 0.000 0.324 93 A C -0.812 176.746 177.584 -0.042 0.000 1.117 93 A CA -0.719 51.115 52.037 -0.337 0.000 0.785 93 A CB 0.722 19.013 19.000 -1.181 0.000 1.254 93 A HN 0.688 nan 8.150 nan 0.000 0.453 94 I N 2.843 123.438 120.570 0.041 0.000 2.354 94 I HA 0.308 4.478 4.170 -0.000 0.000 0.286 94 I C -0.538 175.697 176.117 0.197 0.000 1.007 94 I CA -0.185 61.197 61.300 0.136 0.000 1.167 94 I CB 0.778 38.818 38.000 0.067 0.000 1.320 94 I HN 0.477 nan 8.210 nan 0.000 0.458 95 I N 5.475 126.112 120.570 0.112 0.000 2.312 95 I HA 0.388 4.558 4.170 -0.000 0.000 0.290 95 I C 0.555 176.703 176.117 0.052 0.000 1.008 95 I CA -0.495 60.832 61.300 0.045 0.000 1.226 95 I CB 1.621 39.627 38.000 0.010 0.000 1.371 95 I HN 0.605 nan 8.210 nan 0.000 0.468 96 A N 7.278 130.130 122.820 0.053 0.000 2.294 96 A HA 0.563 4.882 4.320 -0.000 0.000 0.316 96 A C -0.322 177.237 177.584 -0.042 0.000 1.359 96 A CA -0.389 51.687 52.037 0.065 0.000 0.956 96 A CB 0.220 19.336 19.000 0.193 0.000 1.155 96 A HN 0.484 nan 8.150 nan 0.000 0.544 97 V N 3.268 123.133 119.914 -0.081 0.000 2.318 97 V HA 0.740 4.860 4.120 -0.000 0.000 0.271 97 V C 0.800 176.834 176.094 -0.101 0.000 1.030 97 V CA 0.800 63.009 62.300 -0.151 0.000 0.844 97 V CB -0.045 31.610 31.823 -0.279 0.000 1.015 97 V HN 1.468 nan 8.190 nan 0.000 0.460 98 G N 3.465 112.178 108.800 -0.145 0.000 2.350 98 G HA2 0.451 4.411 3.960 -0.000 0.000 0.276 98 G HA3 0.451 4.411 3.960 -0.000 0.000 0.276 98 G C -0.035 174.817 174.900 -0.080 0.000 1.313 98 G CA -0.079 44.970 45.100 -0.085 0.000 0.903 98 G HN 0.872 nan 8.290 nan 0.000 0.490 99 G N -0.976 107.807 108.800 -0.027 0.000 2.514 99 G HA2 0.510 4.470 3.960 -0.000 0.000 0.245 99 G HA3 0.510 4.470 3.960 -0.000 0.000 0.245 99 G C 1.471 176.358 174.900 -0.023 0.000 1.488 99 G CA 0.735 45.825 45.100 -0.016 0.000 1.063 99 G HN 1.717 nan 8.290 nan 0.000 0.557 100 G N -0.514 108.274 108.800 -0.020 0.000 2.421 100 G HA2 0.155 4.115 3.960 -0.000 0.000 0.217 100 G HA3 0.155 4.115 3.960 -0.000 0.000 0.217 100 G C 1.918 176.797 174.900 -0.036 0.000 1.143 100 G CA 1.608 46.687 45.100 -0.036 0.000 0.784 100 G HN 0.837 nan 8.290 nan 0.000 0.541 101 A N 0.973 123.770 122.820 -0.037 0.000 1.902 101 A HA -0.036 4.284 4.320 -0.000 0.000 0.217 101 A C 2.654 180.247 177.584 0.014 0.000 1.181 101 A CA 2.709 54.724 52.037 -0.036 0.000 0.623 101 A CB -1.018 17.947 19.000 -0.058 0.000 0.818 101 A HN 0.510 nan 8.150 nan 0.000 0.443 102 T N -3.010 111.558 114.554 0.022 0.000 2.851 102 T HA 0.088 4.438 4.350 -0.000 0.000 0.262 102 T C 1.954 176.734 174.700 0.134 0.000 1.043 102 T CA 1.524 63.674 62.100 0.084 0.000 1.140 102 T CB -0.893 68.002 68.868 0.045 0.000 0.872 102 T HN 0.384 nan 8.240 nan 0.000 0.446 103 G N 1.590 110.442 108.800 0.086 0.000 2.440 103 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.218 103 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.218 103 G C 1.349 176.324 174.900 0.127 0.000 1.154 103 G CA 1.116 46.297 45.100 0.135 0.000 0.767 103 G HN 0.474 nan 8.290 nan 0.000 0.552 104 D N -0.194 120.234 120.400 0.046 0.000 2.097 104 D HA -0.083 4.556 4.640 -0.000 0.000 0.195 104 D C 1.960 178.240 176.300 -0.032 0.000 0.989 104 D CA 0.571 54.554 54.000 -0.029 0.000 0.827 104 D CB -0.413 40.344 40.800 -0.071 0.000 0.966 104 D HN 0.300 nan 8.370 nan 0.000 0.456 105 F N 1.716 121.610 119.950 -0.093 0.000 2.060 105 F HA -0.101 4.426 4.527 -0.000 0.000 0.295 105 F C 2.237 177.989 175.800 -0.080 0.000 1.120 105 F CA 1.788 59.743 58.000 -0.075 0.000 1.205 105 F CB -0.571 38.393 39.000 -0.060 0.000 0.986 105 F HN -0.052 nan 8.300 nan 0.000 0.470 106 A N 0.469 123.228 122.820 -0.102 0.000 1.948 106 A HA -0.124 4.195 4.320 -0.000 0.000 0.220 106 A C 2.455 179.742 177.584 -0.494 0.000 1.177 106 A CA 1.865 53.759 52.037 -0.238 0.000 0.636 106 A CB -1.929 17.118 19.000 0.079 0.000 0.815 106 A HN 0.587 nan 8.150 nan 0.000 0.449 107 G N -1.780 106.721 108.800 -0.498 0.000 2.432 107 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.219 107 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.219 107 G C 1.365 175.864 174.900 -0.669 0.000 1.135 107 G CA 1.123 45.632 45.100 -0.984 0.000 0.767 107 G HN 0.463 nan 8.290 nan 0.000 0.550 108 F N 1.051 120.613 119.950 -0.647 0.000 2.367 108 F HA 0.115 4.642 4.527 -0.000 0.000 0.298 108 F C 2.499 177.955 175.800 -0.573 0.000 1.094 108 F CA 0.156 57.781 58.000 -0.626 0.000 1.409 108 F CB -0.164 38.438 39.000 -0.664 0.000 1.064 108 F HN 0.005 nan 8.300 nan 0.000 0.528 109 V N 0.260 119.794 119.914 -0.635 0.000 2.270 109 V HA -0.230 3.890 4.120 -0.000 0.000 0.245 109 V C 2.757 178.511 176.094 -0.567 0.000 1.043 109 V CA 1.771 63.727 62.300 -0.574 0.000 1.014 109 V CB -1.469 29.995 31.823 -0.599 0.000 0.645 109 V HN 0.358 nan 8.190 nan 0.000 0.447 110 A N -0.156 122.294 122.820 -0.616 0.000 1.972 110 A HA -0.102 4.218 4.320 -0.000 0.000 0.219 110 A C 2.331 179.451 177.584 -0.774 0.000 1.169 110 A CA 2.058 53.747 52.037 -0.580 0.000 0.635 110 A CB -0.609 17.995 19.000 -0.659 0.000 0.810 110 A HN 0.577 nan 8.150 nan 0.000 0.446 111 A N -0.656 121.562 122.820 -1.003 0.000 1.930 111 A HA 0.018 4.338 4.320 -0.000 0.000 0.215 111 A C 2.281 179.405 177.584 -0.767 0.000 1.176 111 A CA 2.112 53.335 52.037 -1.357 0.000 0.632 111 A CB -0.790 17.649 19.000 -0.935 0.000 0.819 111 A HN 0.713 nan 8.150 nan 0.000 0.445 112 T N -3.204 110.976 114.554 -0.624 0.000 3.014 112 T HA 0.298 4.648 4.350 -0.000 0.000 0.250 112 T C 0.469 174.949 174.700 -0.368 0.000 1.060 112 T CA -0.168 61.655 62.100 -0.461 0.000 1.040 112 T CB -0.361 68.194 68.868 -0.521 0.000 0.971 112 T HN 0.111 nan 8.240 nan 0.000 0.497 113 L N 3.654 124.645 121.223 -0.387 0.000 2.500 113 L HA 0.307 4.647 4.340 -0.000 0.000 0.272 113 L C 0.455 177.187 176.870 -0.230 0.000 1.149 113 L CA -0.071 54.583 54.840 -0.310 0.000 0.897 113 L CB -0.697 41.170 42.059 -0.321 0.000 1.178 113 L HN 0.375 nan 8.230 nan 0.000 0.473 114 L N 5.474 126.587 121.223 -0.184 0.000 3.839 114 L HA -0.386 3.954 4.340 -0.000 0.000 0.416 114 L C 1.076 177.877 176.870 -0.115 0.000 1.195 114 L CA 0.570 55.334 54.840 -0.126 0.000 0.946 114 L CB -1.552 40.448 42.059 -0.099 0.000 1.891 114 L HN 0.905 nan 8.230 nan 0.000 0.963 115 R N -2.561 117.854 120.500 -0.142 0.000 3.954 115 R HA -0.129 4.210 4.340 -0.000 0.000 0.422 115 R C 0.679 176.911 176.300 -0.113 0.000 1.091 115 R CA 0.949 56.980 56.100 -0.117 0.000 1.168 115 R CB -1.844 28.419 30.300 -0.063 0.000 1.752 115 R HN 1.152 nan 8.270 nan 0.000 0.547 116 G N -0.452 108.245 108.800 -0.171 0.000 3.160 116 G HA2 0.200 4.160 3.960 -0.000 0.000 0.573 116 G HA3 0.200 4.160 3.960 -0.000 0.000 0.573 116 G C -0.321 174.546 174.900 -0.056 0.000 1.286 116 G CA -0.424 44.594 45.100 -0.136 0.000 1.151 116 G HN 0.629 nan 8.290 nan 0.000 0.555 117 V N 0.327 120.176 119.914 -0.107 0.000 3.420 117 V HA 0.786 4.905 4.120 -0.000 0.000 0.295 117 V C 0.620 176.658 176.094 -0.094 0.000 1.201 117 V CA -1.404 60.807 62.300 -0.147 0.000 0.995 117 V CB 1.158 32.904 31.823 -0.128 0.000 1.244 117 V HN 0.784 nan 8.190 nan 0.000 0.466 118 H N 0.166 119.253 119.070 0.028 0.000 2.629 118 H HA 0.450 5.006 4.556 -0.000 0.000 0.357 118 H C -1.221 174.140 175.328 0.055 0.000 1.121 118 H CA -0.003 56.046 56.048 0.001 0.000 1.406 118 H CB 1.236 30.858 29.762 -0.233 0.000 1.456 118 H HN 0.744 nan 8.280 nan 0.000 0.579 119 F N 3.060 123.026 119.950 0.026 0.000 2.617 119 F HA 0.376 4.903 4.527 -0.000 0.000 0.325 119 F C -1.222 174.530 175.800 -0.079 0.000 1.179 119 F CA -0.720 57.261 58.000 -0.031 0.000 0.965 119 F CB 0.765 39.799 39.000 0.057 0.000 1.232 119 F HN 0.306 nan 8.300 nan 0.000 0.461 120 I N 6.026 126.386 120.570 -0.350 0.000 2.362 120 I HA 0.258 4.428 4.170 -0.000 0.000 0.289 120 I C -0.576 175.175 176.117 -0.610 0.000 0.994 120 I CA -0.768 60.258 61.300 -0.456 0.000 1.158 120 I CB 1.603 39.484 38.000 -0.198 0.000 1.315 120 I HN 0.466 nan 8.210 nan 0.000 0.451 121 Q N 5.582 124.994 119.800 -0.646 0.000 2.296 121 Q HA 0.354 4.694 4.340 -0.000 0.000 0.257 121 Q C -0.706 175.184 176.000 -0.183 0.000 0.942 121 Q CA -0.317 55.208 55.803 -0.463 0.000 0.939 121 Q CB 2.550 31.025 28.738 -0.439 0.000 1.198 121 Q HN 0.435 nan 8.270 nan 0.000 0.429 122 V N 5.932 125.778 119.914 -0.114 0.000 2.320 122 V HA 0.203 4.323 4.120 -0.000 0.000 0.257 122 V C -2.145 173.898 176.094 -0.086 0.000 0.996 122 V CA -1.460 60.835 62.300 -0.007 0.000 0.928 122 V CB 0.990 32.835 31.823 0.036 0.000 1.169 122 V HN 0.569 nan 8.190 nan 0.000 0.475 123 P HA 0.154 nan 4.420 nan 0.000 0.271 123 P C 0.579 177.824 177.300 -0.092 0.000 1.216 123 P CA 0.319 63.313 63.100 -0.177 0.000 0.771 123 P CB 1.287 32.733 31.700 -0.424 0.000 0.864 124 T N -1.956 112.500 114.554 -0.162 0.000 3.091 124 T HA 0.180 4.530 4.350 -0.000 0.000 0.277 124 T C 0.522 175.268 174.700 0.078 0.000 0.996 124 T CA -0.093 61.882 62.100 -0.209 0.000 0.897 124 T CB -0.443 68.034 68.868 -0.652 0.000 1.109 124 T HN 0.521 nan 8.240 nan 0.000 0.534 125 T N -1.295 113.342 114.554 0.139 0.000 2.916 125 T HA 0.680 5.030 4.350 -0.000 0.000 0.292 125 T C 1.174 176.050 174.700 0.294 0.000 1.064 125 T CA -0.998 61.212 62.100 0.182 0.000 1.011 125 T CB 1.344 70.284 68.868 0.121 0.000 1.152 125 T HN -0.016 nan 8.240 nan 0.000 0.510 126 I N 0.419 121.149 120.570 0.265 0.000 2.179 126 I HA -0.059 4.111 4.170 -0.000 0.000 0.242 126 I C 2.480 178.825 176.117 0.381 0.000 1.088 126 I CA 1.102 62.586 61.300 0.307 0.000 1.357 126 I CB -0.272 37.841 38.000 0.189 0.000 1.051 126 I HN 0.577 nan 8.210 nan 0.000 0.409 127 L N 0.718 122.115 121.223 0.290 0.000 2.353 127 L HA -0.152 4.188 4.340 -0.000 0.000 0.220 127 L C 2.365 179.362 176.870 0.212 0.000 1.133 127 L CA 0.867 55.882 54.840 0.292 0.000 0.798 127 L CB -0.191 41.995 42.059 0.212 0.000 0.922 127 L HN 0.231 nan 8.230 nan 0.000 0.445 128 A N -1.193 121.715 122.820 0.147 0.000 2.238 128 A HA -0.142 4.178 4.320 -0.000 0.000 0.208 128 A C 1.951 179.445 177.584 -0.149 0.000 1.177 128 A CA 0.601 52.618 52.037 -0.034 0.000 0.804 128 A CB -0.714 18.221 19.000 -0.108 0.000 0.823 128 A HN 0.736 nan 8.150 nan 0.000 0.482 129 H N -0.665 118.378 119.070 -0.045 0.000 2.462 129 H HA -0.090 4.465 4.556 -0.000 0.000 0.292 129 H C 1.307 176.693 175.328 0.096 0.000 1.049 129 H CA 1.608 57.672 56.048 0.027 0.000 1.334 129 H CB -0.150 29.842 29.762 0.384 0.000 1.404 129 H HN 0.473 nan 8.280 nan 0.000 0.544 130 D N 1.292 121.343 120.400 -0.580 0.000 2.202 130 D HA -0.131 4.509 4.640 -0.000 0.000 0.214 130 D C 2.451 178.681 176.300 -0.117 0.000 0.967 130 D CA 2.225 56.000 54.000 -0.375 0.000 0.871 130 D CB -0.139 40.487 40.800 -0.289 0.000 1.020 130 D HN 0.373 nan 8.370 nan 0.000 0.474 131 S N -0.197 115.454 115.700 -0.081 0.000 2.382 131 S HA -0.182 4.287 4.470 -0.000 0.000 0.228 131 S C 2.113 176.686 174.600 -0.045 0.000 1.027 131 S CA 1.564 59.735 58.200 -0.049 0.000 0.991 131 S CB -0.984 62.189 63.200 -0.046 0.000 0.823 131 S HN 0.312 nan 8.310 nan 0.000 0.469 132 S N 0.463 116.113 115.700 -0.083 0.000 2.515 132 S HA 0.162 4.632 4.470 -0.000 0.000 0.231 132 S C 0.500 175.087 174.600 -0.021 0.000 0.987 132 S CA -0.040 58.111 58.200 -0.083 0.000 0.936 132 S CB -0.543 62.554 63.200 -0.172 0.000 0.766 132 S HN 0.338 nan 8.310 nan 0.000 0.528 133 V N 1.110 121.035 119.914 0.019 0.000 2.483 133 V HA 0.721 4.841 4.120 -0.000 0.000 0.295 133 V C 1.140 177.318 176.094 0.140 0.000 1.035 133 V CA 0.084 62.457 62.300 0.122 0.000 0.896 133 V CB 0.636 32.513 31.823 0.090 0.000 0.986 133 V HN 0.518 nan 8.190 nan 0.000 0.447 134 G N 2.853 111.805 108.800 0.254 0.000 2.231 134 G HA2 0.082 4.042 3.960 -0.000 0.000 0.206 134 G HA3 0.082 4.042 3.960 -0.000 0.000 0.206 134 G C 1.102 176.153 174.900 0.252 0.000 0.996 134 G CA 0.291 45.539 45.100 0.246 0.000 0.645 134 G HN 2.138 nan 8.290 nan 0.000 0.498 135 G N -0.223 108.677 108.800 0.168 0.000 2.205 135 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.261 135 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.261 135 G C 0.352 175.271 174.900 0.031 0.000 0.980 135 G CA 1.243 46.426 45.100 0.139 0.000 0.632 135 G HN 0.976 nan 8.290 nan 0.000 0.533 136 K N 0.831 121.184 120.400 -0.077 0.000 2.383 136 K HA 0.462 4.782 4.320 -0.000 0.000 0.286 136 K C 0.557 177.022 176.600 -0.224 0.000 1.051 136 K CA 0.479 56.569 56.287 -0.328 0.000 0.974 136 K CB 1.270 33.584 32.500 -0.311 0.000 0.968 136 K HN 0.716 nan 8.250 nan 0.000 0.475 137 V N -0.673 119.064 119.914 -0.294 0.000 3.160 137 V HA 0.984 5.104 4.120 -0.000 0.000 0.310 137 V C -0.013 175.823 176.094 -0.430 0.000 1.181 137 V CA -0.425 61.723 62.300 -0.253 0.000 1.047 137 V CB 1.825 33.537 31.823 -0.186 0.000 1.068 137 V HN 0.908 nan 8.190 nan 0.000 0.441 138 G N 0.749 109.273 108.800 -0.460 0.000 2.356 138 G HA2 0.480 4.440 3.960 -0.000 0.000 0.288 138 G HA3 0.480 4.440 3.960 -0.000 0.000 0.288 138 G C -1.431 173.160 174.900 -0.515 0.000 1.302 138 G CA -0.211 44.402 45.100 -0.812 0.000 0.887 138 G HN 1.932 nan 8.290 nan 0.000 0.521 139 I N -2.729 117.503 120.570 -0.564 0.000 3.322 139 I HA 0.717 4.887 4.170 -0.000 0.000 0.313 139 I C -0.789 175.194 176.117 -0.223 0.000 1.129 139 I CA -1.480 59.663 61.300 -0.262 0.000 0.963 139 I CB 2.155 40.057 38.000 -0.164 0.000 1.273 139 I HN 0.418 nan 8.210 nan 0.000 0.473 140 N N 1.298 119.937 118.700 -0.102 0.000 2.482 140 N HA 0.502 5.242 4.740 -0.000 0.000 0.279 140 N C -0.785 174.726 175.510 0.003 0.000 1.182 140 N CA -0.389 52.620 53.050 -0.068 0.000 0.969 140 N CB 1.777 40.261 38.487 -0.004 0.000 1.201 140 N HN 0.809 nan 8.380 nan 0.000 0.523 141 S N -1.072 114.630 115.700 0.003 0.000 2.600 141 S HA 0.361 4.831 4.470 -0.000 0.000 0.300 141 S C 0.626 175.257 174.600 0.052 0.000 1.087 141 S CA -0.767 57.466 58.200 0.054 0.000 0.965 141 S CB 2.126 65.343 63.200 0.029 0.000 1.089 141 S HN 0.412 nan 8.310 nan 0.000 0.496 142 K N 0.386 120.818 120.400 0.053 0.000 2.362 142 K HA -0.128 4.192 4.320 -0.000 0.000 0.202 142 K C 1.857 178.488 176.600 0.053 0.000 1.045 142 K CA 1.185 57.503 56.287 0.051 0.000 0.936 142 K CB -0.114 32.399 32.500 0.021 0.000 0.747 142 K HN 0.520 nan 8.250 nan 0.000 0.467 143 Q N -0.340 119.470 119.800 0.016 0.000 2.008 143 Q HA 0.015 4.355 4.340 -0.000 0.000 0.196 143 Q C 1.244 177.201 176.000 -0.072 0.000 0.973 143 Q CA 1.315 57.109 55.803 -0.015 0.000 0.826 143 Q CB 0.343 29.058 28.738 -0.038 0.000 0.894 143 Q HN 0.373 nan 8.270 nan 0.000 0.439 144 G N -0.558 108.144 108.800 -0.163 0.000 2.634 144 G HA2 0.319 4.278 3.960 -0.000 0.000 0.309 144 G HA3 0.319 4.278 3.960 -0.000 0.000 0.309 144 G C -1.303 173.307 174.900 -0.484 0.000 1.299 144 G CA -0.781 44.035 45.100 -0.474 0.000 0.798 144 G HN -0.099 nan 8.290 nan 0.000 0.490 145 K N 1.260 121.229 120.400 -0.719 0.000 2.258 145 K HA 0.118 4.438 4.320 -0.000 0.000 0.264 145 K C 0.032 176.424 176.600 -0.346 0.000 1.007 145 K CA -0.303 55.696 56.287 -0.480 0.000 0.941 145 K CB 0.265 32.411 32.500 -0.590 0.000 0.966 145 K HN 0.550 nan 8.250 nan 0.000 0.480 146 N N 2.455 120.992 118.700 -0.272 0.000 2.823 146 N HA -0.235 4.505 4.740 -0.000 0.000 0.287 146 N C 0.149 175.507 175.510 -0.254 0.000 1.007 146 N CA 0.355 53.246 53.050 -0.265 0.000 0.840 146 N CB -0.410 37.923 38.487 -0.256 0.000 0.944 146 N HN 0.378 nan 8.380 nan 0.000 0.590 147 L N -0.070 121.018 121.223 -0.225 0.000 2.513 147 L HA 0.356 4.695 4.340 -0.000 0.000 0.222 147 L C 0.711 177.469 176.870 -0.187 0.000 1.096 147 L CA 0.583 55.316 54.840 -0.179 0.000 0.857 147 L CB 0.335 42.313 42.059 -0.135 0.000 1.026 147 L HN 0.328 nan 8.230 nan 0.000 0.469 148 I N -1.267 119.140 120.570 -0.272 0.000 2.498 148 I HA 0.643 4.813 4.170 -0.000 0.000 0.290 148 I C 0.324 176.008 176.117 -0.721 0.000 1.032 148 I CA -0.271 60.807 61.300 -0.371 0.000 1.073 148 I CB 1.844 39.670 38.000 -0.290 0.000 1.251 148 I HN 0.040 nan 8.210 nan 0.000 0.426 149 G N 3.648 111.966 108.800 -0.803 0.000 2.335 149 G HA2 0.779 4.739 3.960 -0.000 0.000 0.291 149 G HA3 0.779 4.739 3.960 -0.000 0.000 0.291 149 G C -2.140 172.424 174.900 -0.560 0.000 1.261 149 G CA 0.112 44.551 45.100 -1.102 0.000 0.871 149 G HN 0.913 nan 8.290 nan 0.000 0.491 150 A N -1.478 121.088 122.820 -0.425 0.000 2.581 150 A HA 0.808 5.128 4.320 -0.000 0.000 0.290 150 A C -2.107 175.333 177.584 -0.240 0.000 1.119 150 A CA -0.661 51.281 52.037 -0.157 0.000 0.670 150 A CB 0.920 19.942 19.000 0.038 0.000 1.280 150 A HN 1.082 nan 8.150 nan 0.000 0.425 151 F N 0.461 120.422 119.950 0.017 0.000 2.411 151 F HA 0.631 5.158 4.527 -0.000 0.000 0.352 151 F C -0.604 175.276 175.800 0.134 0.000 1.123 151 F CA 0.284 58.308 58.000 0.039 0.000 1.044 151 F CB 1.572 40.577 39.000 0.008 0.000 1.135 151 F HN 0.519 nan 8.300 nan 0.000 0.461 152 Y N 3.620 123.966 120.300 0.077 0.000 2.287 152 Y HA 0.381 4.931 4.550 -0.000 0.000 0.321 152 Y C -0.564 175.351 175.900 0.025 0.000 1.173 152 Y CA -1.130 56.984 58.100 0.024 0.000 1.124 152 Y CB 0.956 39.385 38.460 -0.051 0.000 1.201 152 Y HN 0.490 nan 8.280 nan 0.000 0.421 153 R N 6.790 127.137 120.500 -0.255 0.000 2.449 153 R HA 0.215 4.555 4.340 -0.000 0.000 0.296 153 R C -2.333 173.752 176.300 -0.358 0.000 1.047 153 R CA -1.377 54.545 56.100 -0.297 0.000 1.018 153 R CB 0.152 30.349 30.300 -0.170 0.000 0.962 153 R HN 0.383 nan 8.270 nan 0.000 0.428 154 P HA 0.041 nan 4.420 nan 0.000 0.274 154 P C 0.045 177.152 177.300 -0.321 0.000 1.256 154 P CA -0.279 62.628 63.100 -0.322 0.000 0.795 154 P CB 0.742 32.058 31.700 -0.640 0.000 1.038 155 T N -0.911 113.555 114.554 -0.146 0.000 2.985 155 T HA 0.242 4.592 4.350 -0.000 0.000 0.266 155 T C 0.764 175.436 174.700 -0.048 0.000 1.076 155 T CA 1.333 63.428 62.100 -0.008 0.000 1.135 155 T CB -0.183 68.746 68.868 0.102 0.000 0.890 155 T HN 0.761 nan 8.240 nan 0.000 0.480 156 A N -0.066 122.632 122.820 -0.204 0.000 2.597 156 A HA 0.612 4.932 4.320 -0.000 0.000 0.292 156 A C -1.800 175.691 177.584 -0.154 0.000 1.057 156 A CA -0.706 51.260 52.037 -0.118 0.000 0.674 156 A CB 1.131 19.971 19.000 -0.268 0.000 1.278 156 A HN 0.018 nan 8.150 nan 0.000 0.416 157 V N 1.739 121.659 119.914 0.010 0.000 2.409 157 V HA 0.490 4.610 4.120 -0.000 0.000 0.291 157 V C -0.566 175.624 176.094 0.160 0.000 1.020 157 V CA -0.097 62.211 62.300 0.013 0.000 0.848 157 V CB 1.217 33.080 31.823 0.066 0.000 0.990 157 V HN 0.634 nan 8.190 nan 0.000 0.430 158 I N 5.426 126.104 120.570 0.181 0.000 2.428 158 I HA 0.344 4.514 4.170 -0.000 0.000 0.279 158 I C -0.805 175.535 176.117 0.372 0.000 1.040 158 I CA -0.329 61.177 61.300 0.344 0.000 1.171 158 I CB 0.868 39.065 38.000 0.328 0.000 1.312 158 I HN 0.617 nan 8.210 nan 0.000 0.470 159 Y N 5.674 126.116 120.300 0.237 0.000 2.518 159 Y HA 0.202 4.752 4.550 -0.000 0.000 0.344 159 Y C -0.092 175.931 175.900 0.205 0.000 0.982 159 Y CA -0.890 57.335 58.100 0.209 0.000 1.234 159 Y CB 0.771 39.335 38.460 0.173 0.000 1.114 159 Y HN 0.485 nan 8.280 nan 0.000 0.515 160 D N 6.446 127.096 120.400 0.416 0.000 2.396 160 D HA 0.121 4.760 4.640 -0.000 0.000 0.225 160 D C 0.679 176.939 176.300 -0.068 0.000 1.121 160 D CA -0.147 53.915 54.000 0.103 0.000 0.853 160 D CB 1.045 41.832 40.800 -0.021 0.000 1.043 160 D HN 0.721 nan 8.370 nan 0.000 0.500 161 L N 2.572 123.572 121.223 -0.373 0.000 2.447 161 L HA -0.107 4.233 4.340 -0.000 0.000 0.225 161 L C 1.339 177.958 176.870 -0.418 0.000 1.148 161 L CA 0.646 55.139 54.840 -0.578 0.000 0.808 161 L CB -0.094 41.332 42.059 -1.055 0.000 0.928 161 L HN 0.354 nan 8.230 nan 0.000 0.448 162 D N -0.237 119.984 120.400 -0.298 0.000 2.269 162 D HA -0.120 4.519 4.640 -0.000 0.000 0.208 162 D C 1.987 178.258 176.300 -0.048 0.000 0.963 162 D CA 0.988 54.932 54.000 -0.092 0.000 0.864 162 D CB 0.016 40.752 40.800 -0.106 0.000 0.936 162 D HN 0.256 nan 8.370 nan 0.000 0.505 163 F N 1.179 121.061 119.950 -0.112 0.000 2.216 163 F HA -0.058 4.469 4.527 -0.000 0.000 0.300 163 F C 2.313 178.127 175.800 0.023 0.000 1.085 163 F CA 0.530 58.424 58.000 -0.176 0.000 1.326 163 F CB -0.514 38.349 39.000 -0.229 0.000 1.027 163 F HN -0.054 nan 8.300 nan 0.000 0.497 164 L N -0.498 120.852 121.223 0.212 0.000 2.201 164 L HA -0.211 4.129 4.340 -0.000 0.000 0.212 164 L C 2.181 179.144 176.870 0.154 0.000 1.105 164 L CA 1.097 56.038 54.840 0.167 0.000 0.775 164 L CB -0.772 41.354 42.059 0.111 0.000 0.913 164 L HN 0.093 nan 8.230 nan 0.000 0.440 165 K N 0.109 120.605 120.400 0.161 0.000 2.218 165 K HA -0.163 4.157 4.320 -0.000 0.000 0.205 165 K C 1.729 178.407 176.600 0.130 0.000 1.046 165 K CA 1.886 58.262 56.287 0.148 0.000 0.933 165 K CB -0.274 32.317 32.500 0.152 0.000 0.728 165 K HN 0.470 nan 8.250 nan 0.000 0.454 166 T N -1.226 113.400 114.554 0.121 0.000 3.163 166 T HA 0.222 4.571 4.350 -0.000 0.000 0.252 166 T C 0.510 175.174 174.700 -0.060 0.000 1.056 166 T CA -0.288 61.810 62.100 -0.003 0.000 0.947 166 T CB -0.141 68.576 68.868 -0.253 0.000 1.016 166 T HN -0.052 nan 8.240 nan 0.000 0.554 167 L N 2.550 123.795 121.223 0.037 0.000 2.361 167 L HA 0.363 4.703 4.340 -0.000 0.000 0.278 167 L C -2.041 174.885 176.870 0.092 0.000 1.113 167 L CA -2.181 52.692 54.840 0.055 0.000 0.849 167 L CB 0.314 42.425 42.059 0.086 0.000 1.155 167 L HN 0.013 nan 8.230 nan 0.000 0.452 168 P HA -0.058 nan 4.420 nan 0.000 0.271 168 P C 0.516 177.912 177.300 0.160 0.000 1.238 168 P CA -0.143 63.035 63.100 0.130 0.000 0.794 168 P CB 0.513 32.282 31.700 0.116 0.000 0.959 169 F N 0.743 120.699 119.950 0.010 0.000 2.234 169 F HA -0.156 4.371 4.527 -0.000 0.000 0.299 169 F C 2.238 178.037 175.800 -0.002 0.000 1.087 169 F CA 1.232 59.218 58.000 -0.023 0.000 1.340 169 F CB 0.098 39.066 39.000 -0.053 0.000 1.031 169 F HN 0.195 nan 8.300 nan 0.000 0.500 170 K N -0.136 120.276 120.400 0.021 0.000 2.103 170 K HA -0.231 4.089 4.320 -0.000 0.000 0.207 170 K C 1.875 178.482 176.600 0.011 0.000 1.048 170 K CA 1.598 57.886 56.287 0.001 0.000 0.930 170 K CB -0.040 32.481 32.500 0.036 0.000 0.716 170 K HN 0.297 nan 8.250 nan 0.000 0.444 171 Q N 0.163 119.972 119.800 0.015 0.000 2.269 171 Q HA 0.019 4.359 4.340 -0.000 0.000 0.201 171 Q C 2.119 178.126 176.000 0.013 0.000 0.946 171 Q CA 0.668 56.498 55.803 0.046 0.000 0.877 171 Q CB 0.079 28.860 28.738 0.072 0.000 0.963 171 Q HN 0.427 nan 8.270 nan 0.000 0.472 172 I N 0.437 120.962 120.570 -0.076 0.000 2.163 172 I HA -0.274 3.895 4.170 -0.000 0.000 0.240 172 I C 2.244 178.224 176.117 -0.228 0.000 1.081 172 I CA 0.937 62.163 61.300 -0.123 0.000 1.353 172 I CB -0.359 37.573 38.000 -0.114 0.000 1.054 172 I HN 0.130 nan 8.210 nan 0.000 0.407 173 L N 0.060 120.960 121.223 -0.538 0.000 1.990 173 L HA -0.301 4.038 4.340 -0.000 0.000 0.213 173 L C 2.810 179.666 176.870 -0.023 0.000 1.072 173 L CA 1.805 56.294 54.840 -0.584 0.000 0.755 173 L CB -0.663 40.786 42.059 -1.017 0.000 0.889 173 L HN 0.277 nan 8.230 nan 0.000 0.432 174 S N -0.198 115.586 115.700 0.140 0.000 2.359 174 S HA -0.173 4.297 4.470 -0.000 0.000 0.224 174 S C 1.964 176.686 174.600 0.204 0.000 1.035 174 S CA 1.584 59.955 58.200 0.286 0.000 1.018 174 S CB -0.503 62.858 63.200 0.268 0.000 0.876 174 S HN 0.556 nan 8.310 nan 0.000 0.448 175 G N -0.914 107.984 108.800 0.163 0.000 2.408 175 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.217 175 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.217 175 G C 1.284 176.286 174.900 0.170 0.000 1.150 175 G CA 0.823 46.032 45.100 0.181 0.000 0.776 175 G HN 0.645 nan 8.290 nan 0.000 0.542 176 Y N 1.962 122.271 120.300 0.016 0.000 2.193 176 Y HA -0.141 4.408 4.550 -0.000 0.000 0.285 176 Y C 2.941 178.900 175.900 0.098 0.000 1.166 176 Y CA 1.455 59.553 58.100 -0.004 0.000 1.181 176 Y CB -0.121 38.269 38.460 -0.117 0.000 0.976 176 Y HN 0.271 nan 8.280 nan 0.000 0.520 177 A N 0.297 123.161 122.820 0.073 0.000 1.958 177 A HA -0.251 4.069 4.320 -0.000 0.000 0.221 177 A C 2.056 179.626 177.584 -0.023 0.000 1.178 177 A CA 2.151 54.180 52.037 -0.013 0.000 0.642 177 A CB -0.558 18.424 19.000 -0.031 0.000 0.816 177 A HN 0.570 nan 8.150 nan 0.000 0.453 178 E N -0.424 119.786 120.200 0.017 0.000 2.112 178 E HA -0.048 4.302 4.350 -0.000 0.000 0.190 178 E C 2.204 178.770 176.600 -0.058 0.000 0.979 178 E CA 1.098 57.489 56.400 -0.014 0.000 0.814 178 E CB -0.560 29.220 29.700 0.133 0.000 0.762 178 E HN 0.427 nan 8.360 nan 0.000 0.460 179 V N 0.788 120.699 119.914 -0.005 0.000 2.343 179 V HA -0.253 3.867 4.120 -0.000 0.000 0.247 179 V C 2.202 178.283 176.094 -0.022 0.000 1.051 179 V CA 1.681 63.959 62.300 -0.036 0.000 1.036 179 V CB -0.646 31.089 31.823 -0.146 0.000 0.654 179 V HN 0.249 nan 8.190 nan 0.000 0.451 180 Y N 0.803 120.887 120.300 -0.361 0.000 2.314 180 Y HA -0.150 4.400 4.550 -0.000 0.000 0.293 180 Y C 2.631 178.516 175.900 -0.025 0.000 1.129 180 Y CA 1.949 59.914 58.100 -0.226 0.000 1.201 180 Y CB 0.041 38.292 38.460 -0.348 0.000 0.999 180 Y HN 0.120 nan 8.280 nan 0.000 0.541 181 K N -0.598 119.774 120.400 -0.047 0.000 2.057 181 K HA -0.220 4.100 4.320 -0.000 0.000 0.206 181 K C 1.671 178.279 176.600 0.014 0.000 1.050 181 K CA 1.971 58.215 56.287 -0.072 0.000 0.935 181 K CB -0.408 32.057 32.500 -0.058 0.000 0.715 181 K HN 0.551 nan 8.250 nan 0.000 0.439 182 H N -0.592 118.522 119.070 0.073 0.000 2.387 182 H HA -0.083 4.473 4.556 -0.000 0.000 0.299 182 H C 2.070 177.443 175.328 0.075 0.000 1.090 182 H CA 0.799 56.907 56.048 0.099 0.000 1.332 182 H CB 0.091 29.964 29.762 0.184 0.000 1.386 182 H HN 0.373 nan 8.280 nan 0.000 0.516 183 A N 1.145 124.071 122.820 0.177 0.000 1.877 183 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 183 A C 2.376 180.001 177.584 0.068 0.000 1.186 183 A CA 1.126 53.236 52.037 0.122 0.000 0.620 183 A CB -0.803 18.259 19.000 0.104 0.000 0.822 183 A HN 0.285 nan 8.150 nan 0.000 0.443 184 L N -0.682 120.512 121.223 -0.048 0.000 2.013 184 L HA -0.226 4.114 4.340 -0.000 0.000 0.212 184 L C 2.574 179.525 176.870 0.135 0.000 1.073 184 L CA 1.431 56.303 54.840 0.053 0.000 0.753 184 L CB -0.552 41.433 42.059 -0.123 0.000 0.890 184 L HN 0.395 nan 8.230 nan 0.000 0.432 185 L N -0.531 120.743 121.223 0.085 0.000 2.201 185 L HA -0.174 4.165 4.340 -0.000 0.000 0.212 185 L C 2.267 179.197 176.870 0.100 0.000 1.105 185 L CA 0.688 55.576 54.840 0.081 0.000 0.775 185 L CB -0.561 41.566 42.059 0.113 0.000 0.913 185 L HN 0.383 nan 8.230 nan 0.000 0.440 186 N N 0.244 119.015 118.700 0.119 0.000 2.457 186 N HA -0.013 4.727 4.740 -0.000 0.000 0.180 186 N C 0.602 176.169 175.510 0.095 0.000 1.050 186 N CA 1.018 54.127 53.050 0.098 0.000 0.906 186 N CB 0.487 39.036 38.487 0.103 0.000 0.968 186 N HN 0.385 nan 8.380 nan 0.000 0.445 187 G N 0.140 109.027 108.800 0.145 0.000 2.357 187 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.643 187 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.643 187 G C 0.026 174.875 174.900 -0.085 0.000 1.358 187 G CA -0.059 45.116 45.100 0.125 0.000 0.986 187 G HN 0.132 nan 8.290 nan 0.000 0.620 188 E N -0.375 119.562 120.200 -0.439 0.000 2.110 188 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 188 E C 2.410 178.692 176.600 -0.529 0.000 0.988 188 E CA 1.797 57.480 56.400 -1.196 0.000 0.804 188 E CB -0.068 29.031 29.700 -1.002 0.000 0.745 188 E HN 0.507 nan 8.360 nan 0.000 0.458 189 S N -0.692 114.856 115.700 -0.253 0.000 2.406 189 S HA -0.030 4.440 4.470 -0.000 0.000 0.228 189 S C 1.851 176.418 174.600 -0.054 0.000 1.020 189 S CA 0.989 59.113 58.200 -0.126 0.000 0.965 189 S CB -0.062 63.096 63.200 -0.071 0.000 0.798 189 S HN 0.406 nan 8.310 nan 0.000 0.488 190 A N 0.129 122.932 122.820 -0.029 0.000 2.021 190 A HA 0.108 4.428 4.320 -0.000 0.000 0.216 190 A C 2.234 179.876 177.584 0.096 0.000 1.163 190 A CA 1.521 53.598 52.037 0.067 0.000 0.676 190 A CB -0.992 18.063 19.000 0.091 0.000 0.818 190 A HN 0.540 nan 8.150 nan 0.000 0.453 191 T N 0.201 114.760 114.554 0.009 0.000 2.812 191 T HA -0.122 4.228 4.350 -0.000 0.000 0.264 191 T C 2.003 176.757 174.700 0.091 0.000 1.042 191 T CA 1.590 63.729 62.100 0.064 0.000 1.140 191 T CB -0.203 68.710 68.868 0.076 0.000 0.870 191 T HN 0.594 nan 8.240 nan 0.000 0.445 192 Q N 0.491 120.278 119.800 -0.022 0.000 2.230 192 Q HA -0.095 4.245 4.340 -0.000 0.000 0.202 192 Q C 1.982 178.010 176.000 0.048 0.000 0.963 192 Q CA 1.152 56.949 55.803 -0.010 0.000 0.866 192 Q CB -0.144 28.546 28.738 -0.081 0.000 0.931 192 Q HN 0.486 nan 8.270 nan 0.000 0.452 193 D N 0.953 121.401 120.400 0.080 0.000 2.097 193 D HA -0.130 4.510 4.640 -0.000 0.000 0.197 193 D C 1.636 178.065 176.300 0.216 0.000 0.984 193 D CA 0.798 54.885 54.000 0.145 0.000 0.826 193 D CB 0.028 40.929 40.800 0.167 0.000 0.973 193 D HN 0.165 nan 8.370 nan 0.000 0.460 194 I N 0.073 120.785 120.570 0.236 0.000 2.500 194 I HA -0.125 4.045 4.170 -0.000 0.000 0.252 194 I C 1.819 178.091 176.117 0.258 0.000 1.142 194 I CA 0.886 62.268 61.300 0.138 0.000 1.451 194 I CB -0.005 38.123 38.000 0.214 0.000 1.093 194 I HN 0.059 nan 8.210 nan 0.000 0.430 195 E N 0.131 120.461 120.200 0.216 0.000 2.110 195 E HA -0.274 4.075 4.350 -0.000 0.000 0.193 195 E C 2.085 178.708 176.600 0.037 0.000 0.988 195 E CA 1.178 57.582 56.400 0.007 0.000 0.804 195 E CB -0.007 29.575 29.700 -0.198 0.000 0.745 195 E HN 0.622 nan 8.360 nan 0.000 0.458 196 Q N -0.722 119.118 119.800 0.067 0.000 2.172 196 Q HA -0.161 4.179 4.340 -0.000 0.000 0.200 196 Q C 1.947 177.993 176.000 0.077 0.000 0.964 196 Q CA 1.235 57.075 55.803 0.062 0.000 0.855 196 Q CB -0.068 28.706 28.738 0.060 0.000 0.918 196 Q HN 0.322 nan 8.270 nan 0.000 0.444 197 H N -0.179 118.874 119.070 -0.029 0.000 2.266 197 H HA -0.033 4.523 4.556 -0.000 0.000 0.308 197 H C -0.190 175.031 175.328 -0.178 0.000 1.057 197 H CA 1.006 56.959 56.048 -0.159 0.000 1.330 197 H CB -0.017 29.563 29.762 -0.304 0.000 1.400 197 H HN 0.024 nan 8.280 nan 0.000 0.503 198 F N 2.525 122.429 119.950 -0.076 0.000 2.652 198 F HA 0.187 4.714 4.527 -0.000 0.000 0.352 198 F C 1.353 177.201 175.800 0.080 0.000 1.259 198 F CA -0.257 57.667 58.000 -0.127 0.000 1.249 198 F CB 0.117 39.054 39.000 -0.105 0.000 1.628 198 F HN 0.390 nan 8.300 nan 0.000 0.654 199 K N -0.558 119.937 120.400 0.158 0.000 2.314 199 K HA 0.128 4.448 4.320 -0.000 0.000 0.198 199 K C -0.474 176.217 176.600 0.152 0.000 1.045 199 K CA 0.452 56.859 56.287 0.200 0.000 0.988 199 K CB 0.047 32.598 32.500 0.085 0.000 0.783 199 K HN 0.450 nan 8.250 nan 0.000 0.484 200 D N -1.099 119.338 120.400 0.062 0.000 2.596 200 D HA 0.099 4.738 4.640 -0.000 0.000 0.262 200 D C 0.341 176.614 176.300 -0.044 0.000 1.210 200 D CA -1.029 52.971 54.000 -0.000 0.000 0.873 200 D CB 1.186 41.981 40.800 -0.010 0.000 1.408 200 D HN -0.116 nan 8.370 nan 0.000 0.441 201 R N 0.200 120.655 120.500 -0.074 0.000 2.096 201 R HA -0.259 4.081 4.340 -0.000 0.000 0.240 201 R C 1.583 177.773 176.300 -0.183 0.000 1.139 201 R CA 2.132 58.164 56.100 -0.113 0.000 0.952 201 R CB -0.157 30.020 30.300 -0.206 0.000 0.854 201 R HN 0.731 nan 8.270 nan 0.000 0.436 202 E N 0.342 120.453 120.200 -0.149 0.000 2.038 202 E HA -0.216 4.134 4.350 -0.000 0.000 0.195 202 E C 2.086 178.651 176.600 -0.059 0.000 1.000 202 E CA 1.991 58.315 56.400 -0.127 0.000 0.803 202 E CB -0.169 29.478 29.700 -0.088 0.000 0.750 202 E HN 0.502 nan 8.360 nan 0.000 0.448 203 I N 1.096 121.655 120.570 -0.019 0.000 2.179 203 I HA -0.273 3.897 4.170 -0.000 0.000 0.242 203 I C 2.680 178.896 176.117 0.165 0.000 1.088 203 I CA 0.749 62.072 61.300 0.038 0.000 1.357 203 I CB -0.366 37.616 38.000 -0.031 0.000 1.051 203 I HN 0.269 nan 8.210 nan 0.000 0.409 204 L N 0.577 121.869 121.223 0.115 0.000 1.989 204 L HA -0.298 4.042 4.340 -0.000 0.000 0.211 204 L C 2.729 179.634 176.870 0.057 0.000 1.071 204 L CA 1.837 56.644 54.840 -0.055 0.000 0.749 204 L CB -0.416 41.491 42.059 -0.253 0.000 0.890 204 L HN 0.377 nan 8.230 nan 0.000 0.431 205 Q N -0.544 119.321 119.800 0.109 0.000 2.297 205 Q HA -0.210 4.130 4.340 -0.000 0.000 0.208 205 Q C 1.984 178.029 176.000 0.076 0.000 0.981 205 Q CA 1.811 57.672 55.803 0.097 0.000 0.876 205 Q CB 0.053 28.627 28.738 -0.274 0.000 0.921 205 Q HN 0.681 nan 8.270 nan 0.000 0.446 206 S N -0.849 114.898 115.700 0.078 0.000 2.528 206 S HA 0.039 4.509 4.470 -0.000 0.000 0.219 206 S C 1.153 175.849 174.600 0.161 0.000 0.985 206 S CA 0.460 58.719 58.200 0.098 0.000 0.914 206 S CB -0.060 63.188 63.200 0.081 0.000 0.776 206 S HN 0.555 nan 8.310 nan 0.000 0.526 207 L N -0.150 121.200 121.223 0.212 0.000 4.813 207 L HA -0.240 4.100 4.340 -0.000 0.000 0.434 207 L C -0.293 176.808 176.870 0.384 0.000 1.106 207 L CA 0.445 55.451 54.840 0.276 0.000 0.991 207 L CB -2.503 39.676 42.059 0.201 0.000 2.005 207 L HN 0.473 nan 8.230 nan 0.000 0.817 208 N N 1.235 120.147 118.700 0.353 0.000 2.414 208 N HA 0.230 4.970 4.740 -0.000 0.000 0.268 208 N C 1.264 177.041 175.510 0.445 0.000 1.286 208 N CA 0.690 53.927 53.050 0.311 0.000 0.896 208 N CB 0.431 39.043 38.487 0.208 0.000 1.093 208 N HN 0.464 nan 8.380 nan 0.000 0.480 209 G N 2.518 111.526 108.800 0.347 0.000 2.143 209 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.249 209 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.249 209 G C 0.817 176.027 174.900 0.517 0.000 0.981 209 G CA 0.314 45.588 45.100 0.291 0.000 0.665 209 G HN 0.553 nan 8.290 nan 0.000 0.528 210 M N 0.713 120.698 119.600 0.642 0.000 2.319 210 M HA 0.157 4.637 4.480 -0.000 0.000 0.265 210 M C 1.820 178.362 176.300 0.404 0.000 1.068 210 M CA 2.316 58.023 55.300 0.677 0.000 1.118 210 M CB -0.342 32.527 32.600 0.449 0.000 1.395 210 M HN 0.180 nan 8.290 nan 0.000 0.435 211 D N 0.438 121.004 120.400 0.276 0.000 2.103 211 D HA -0.248 4.392 4.640 -0.000 0.000 0.190 211 D C 1.847 178.216 176.300 0.115 0.000 0.997 211 D CA 1.774 55.870 54.000 0.160 0.000 0.833 211 D CB -0.485 40.414 40.800 0.165 0.000 0.961 211 D HN 0.456 nan 8.370 nan 0.000 0.447 212 K N -0.250 120.180 120.400 0.051 0.000 2.074 212 K HA -0.204 4.116 4.320 -0.000 0.000 0.209 212 K C 2.161 178.680 176.600 -0.135 0.000 1.048 212 K CA 1.240 57.457 56.287 -0.117 0.000 0.926 212 K CB -0.329 31.971 32.500 -0.334 0.000 0.713 212 K HN 0.257 nan 8.250 nan 0.000 0.444 213 Y N 0.651 121.044 120.300 0.155 0.000 2.314 213 Y HA -0.074 4.476 4.550 -0.000 0.000 0.293 213 Y C 2.190 178.182 175.900 0.153 0.000 1.129 213 Y CA 0.836 59.056 58.100 0.200 0.000 1.201 213 Y CB 0.007 38.689 38.460 0.369 0.000 0.999 213 Y HN 0.030 nan 8.280 nan 0.000 0.541 214 I N -0.635 120.083 120.570 0.247 0.000 2.202 214 I HA -0.310 3.860 4.170 -0.000 0.000 0.242 214 I C 2.566 178.809 176.117 0.211 0.000 1.091 214 I CA 1.106 62.482 61.300 0.127 0.000 1.368 214 I CB -0.465 37.604 38.000 0.114 0.000 1.058 214 I HN 0.215 nan 8.210 nan 0.000 0.410 215 A N 0.735 123.651 122.820 0.160 0.000 1.908 215 A HA -0.298 4.022 4.320 -0.000 0.000 0.218 215 A C 2.261 179.921 177.584 0.128 0.000 1.181 215 A CA 2.202 54.323 52.037 0.140 0.000 0.627 215 A CB -0.538 18.508 19.000 0.076 0.000 0.818 215 A HN 0.308 nan 8.150 nan 0.000 0.445 216 K N -0.299 120.162 120.400 0.102 0.000 2.063 216 K HA -0.083 4.237 4.320 -0.000 0.000 0.208 216 K C 1.923 178.617 176.600 0.156 0.000 1.048 216 K CA 1.783 58.126 56.287 0.094 0.000 0.928 216 K CB -0.789 31.757 32.500 0.076 0.000 0.713 216 K HN 0.330 nan 8.250 nan 0.000 0.442 217 G N 0.779 109.737 108.800 0.265 0.000 2.418 217 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.217 217 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.217 217 G C 1.531 176.581 174.900 0.251 0.000 1.158 217 G CA 1.145 46.493 45.100 0.414 0.000 0.771 217 G HN 0.333 nan 8.290 nan 0.000 0.545 218 I N 0.540 121.290 120.570 0.301 0.000 2.315 218 I HA -0.116 4.054 4.170 -0.000 0.000 0.248 218 I C 2.720 178.848 176.117 0.019 0.000 1.117 218 I CA 1.095 62.489 61.300 0.156 0.000 1.404 218 I CB -0.252 37.873 38.000 0.208 0.000 1.071 218 I HN 0.274 nan 8.210 nan 0.000 0.419 219 E N 0.433 120.649 120.200 0.026 0.000 2.072 219 E HA -0.163 4.187 4.350 -0.000 0.000 0.191 219 E C 2.121 178.687 176.600 -0.056 0.000 0.985 219 E CA 1.784 58.173 56.400 -0.019 0.000 0.801 219 E CB -0.225 29.473 29.700 -0.002 0.000 0.750 219 E HN 0.436 nan 8.360 nan 0.000 0.452 220 T N 1.542 116.057 114.554 -0.064 0.000 2.607 220 T HA -0.243 4.107 4.350 -0.000 0.000 0.267 220 T C 1.886 176.485 174.700 -0.168 0.000 1.049 220 T CA 1.800 63.841 62.100 -0.100 0.000 1.162 220 T CB -0.215 68.593 68.868 -0.100 0.000 0.863 220 T HN 0.133 nan 8.240 nan 0.000 0.424 221 K N 0.645 120.854 120.400 -0.319 0.000 2.148 221 K HA 0.055 4.375 4.320 -0.000 0.000 0.204 221 K C 2.286 178.815 176.600 -0.118 0.000 1.050 221 K CA 0.890 57.026 56.287 -0.252 0.000 0.942 221 K CB -0.354 31.954 32.500 -0.320 0.000 0.724 221 K HN 0.260 nan 8.250 nan 0.000 0.446 222 L N 0.952 122.109 121.223 -0.109 0.000 2.265 222 L HA -0.192 4.148 4.340 -0.000 0.000 0.215 222 L C 1.760 178.551 176.870 -0.132 0.000 1.117 222 L CA 1.062 55.835 54.840 -0.112 0.000 0.782 222 L CB -0.171 41.819 42.059 -0.115 0.000 0.914 222 L HN 0.333 nan 8.230 nan 0.000 0.441 223 D N -0.301 120.037 120.400 -0.103 0.000 2.120 223 D HA -0.122 4.518 4.640 -0.000 0.000 0.202 223 D C 2.216 178.470 176.300 -0.076 0.000 0.972 223 D CA 0.959 54.904 54.000 -0.091 0.000 0.837 223 D CB 0.224 40.991 40.800 -0.056 0.000 0.989 223 D HN 0.167 nan 8.370 nan 0.000 0.469 224 I N 1.566 122.106 120.570 -0.050 0.000 2.179 224 I HA -0.187 3.982 4.170 -0.000 0.000 0.242 224 I C 2.723 178.823 176.117 -0.029 0.000 1.088 224 I CA 0.913 62.197 61.300 -0.026 0.000 1.357 224 I CB -1.355 36.647 38.000 0.004 0.000 1.051 224 I HN -0.041 nan 8.210 nan 0.000 0.409 225 V N -1.810 118.093 119.914 -0.019 0.000 2.548 225 V HA -0.072 4.047 4.120 -0.000 0.000 0.249 225 V C 2.355 178.464 176.094 0.026 0.000 1.055 225 V CA 0.996 63.320 62.300 0.041 0.000 1.065 225 V CB -1.046 30.840 31.823 0.105 0.000 0.681 225 V HN 0.149 nan 8.190 nan 0.000 0.462 226 V N 0.786 120.601 119.914 -0.166 0.000 2.667 226 V HA -0.018 4.102 4.120 -0.000 0.000 0.252 226 V C 2.961 178.954 176.094 -0.169 0.000 1.065 226 V CA 1.804 63.838 62.300 -0.444 0.000 1.083 226 V CB -0.565 30.908 31.823 -0.584 0.000 0.692 226 V HN 0.645 nan 8.190 nan 0.000 0.468 227 A N -0.056 122.705 122.820 -0.098 0.000 1.854 227 A HA -0.111 4.209 4.320 -0.000 0.000 0.214 227 A C 1.414 178.982 177.584 -0.027 0.000 1.192 227 A CA 1.703 53.707 52.037 -0.056 0.000 0.611 227 A CB -0.145 18.825 19.000 -0.052 0.000 0.832 227 A HN 0.542 nan 8.150 nan 0.000 0.442 228 D N -1.384 119.002 120.400 -0.023 0.000 2.513 228 D HA 0.204 4.844 4.640 -0.000 0.000 0.295 228 D C 0.641 176.933 176.300 -0.014 0.000 1.202 228 D CA -0.290 53.688 54.000 -0.037 0.000 0.849 228 D CB 0.276 41.024 40.800 -0.087 0.000 1.116 228 D HN 0.369 nan 8.370 nan 0.000 0.502 229 E N 1.223 121.444 120.200 0.035 0.000 2.097 229 E HA -0.219 4.130 4.350 -0.000 0.000 0.196 229 E C 0.639 177.128 176.600 -0.184 0.000 1.000 229 E CA 0.917 57.340 56.400 0.038 0.000 0.804 229 E CB 0.356 30.099 29.700 0.071 0.000 0.740 229 E HN -0.009 nan 8.360 nan 0.000 0.454 230 K N 0.871 121.060 120.400 -0.352 0.000 2.577 230 K HA 0.093 4.413 4.320 -0.000 0.000 0.210 230 K C -0.652 175.763 176.600 -0.309 0.000 1.048 230 K CA 0.076 55.951 56.287 -0.687 0.000 1.188 230 K CB 0.121 32.262 32.500 -0.599 0.000 0.910 230 K HN 0.146 nan 8.250 nan 0.000 0.483 231 E N 0.260 120.391 120.200 -0.114 0.000 2.360 231 E HA -0.270 4.080 4.350 -0.000 0.000 0.238 231 E C 0.039 176.593 176.600 -0.077 0.000 1.186 231 E CA 0.210 56.586 56.400 -0.040 0.000 0.719 231 E CB -0.428 29.318 29.700 0.075 0.000 1.236 231 E HN 0.345 nan 8.360 nan 0.000 0.386 232 Q N -1.674 118.061 119.800 -0.108 0.000 2.282 232 Q HA 0.172 4.512 4.340 -0.000 0.000 0.206 232 Q C 1.142 177.076 176.000 -0.110 0.000 0.878 232 Q CA 1.017 56.762 55.803 -0.097 0.000 0.944 232 Q CB 1.526 30.206 28.738 -0.096 0.000 1.100 232 Q HN 0.462 nan 8.270 nan 0.000 0.509 233 G N -0.287 108.423 108.800 -0.150 0.000 3.517 233 G HA2 0.095 4.055 3.960 -0.000 0.000 0.173 233 G HA3 0.095 4.055 3.960 -0.000 0.000 0.173 233 G C 0.674 175.347 174.900 -0.379 0.000 1.340 233 G CA 0.275 45.252 45.100 -0.204 0.000 1.228 233 G HN 0.067 nan 8.290 nan 0.000 0.745 234 V N -0.220 119.451 119.914 -0.405 0.000 3.141 234 V HA 0.161 4.281 4.120 -0.000 0.000 0.265 234 V C 2.249 178.047 176.094 -0.493 0.000 1.126 234 V CA 2.108 63.995 62.300 -0.687 0.000 1.141 234 V CB -0.582 31.059 31.823 -0.304 0.000 0.743 234 V HN 0.426 nan 8.190 nan 0.000 0.492 235 R N 0.823 121.169 120.500 -0.256 0.000 2.280 235 R HA -0.008 4.332 4.340 -0.000 0.000 0.207 235 R C 2.049 178.280 176.300 -0.116 0.000 1.043 235 R CA 0.876 56.905 56.100 -0.118 0.000 1.006 235 R CB -0.160 30.118 30.300 -0.038 0.000 0.885 235 R HN 0.560 nan 8.270 nan 0.000 0.467 236 K N -0.479 119.787 120.400 -0.225 0.000 2.365 236 K HA -0.064 4.256 4.320 -0.000 0.000 0.199 236 K C 1.091 177.684 176.600 -0.010 0.000 1.045 236 K CA 0.614 56.822 56.287 -0.132 0.000 0.962 236 K CB 0.068 32.475 32.500 -0.155 0.000 0.759 236 K HN 0.124 nan 8.250 nan 0.000 0.469 237 F N 1.105 121.044 119.950 -0.019 0.000 2.365 237 F HA -0.036 4.490 4.527 -0.000 0.000 0.300 237 F C 1.739 177.524 175.800 -0.025 0.000 1.090 237 F CA 0.528 58.516 58.000 -0.020 0.000 1.408 237 F CB -0.665 38.331 39.000 -0.007 0.000 1.060 237 F HN -0.059 nan 8.300 nan 0.000 0.534 238 L N -0.166 121.137 121.223 0.133 0.000 2.353 238 L HA -0.178 4.162 4.340 -0.000 0.000 0.220 238 L C 1.282 178.080 176.870 -0.120 0.000 1.133 238 L CA 0.803 55.675 54.840 0.054 0.000 0.798 238 L CB -0.582 41.503 42.059 0.042 0.000 0.922 238 L HN 0.111 nan 8.230 nan 0.000 0.445 239 N N 0.942 119.574 118.700 -0.113 0.000 2.421 239 N HA 0.028 4.768 4.740 -0.000 0.000 0.201 239 N C 0.336 175.840 175.510 -0.011 0.000 1.198 239 N CA -0.011 52.904 53.050 -0.226 0.000 0.838 239 N CB 0.041 38.470 38.487 -0.095 0.000 1.011 239 N HN 0.145 nan 8.380 nan 0.000 0.463 240 L N 0.936 122.181 121.223 0.037 0.000 2.584 240 L HA 0.129 4.469 4.340 -0.000 0.000 0.272 240 L C 1.276 178.218 176.870 0.121 0.000 1.195 240 L CA 0.747 55.611 54.840 0.040 0.000 0.920 240 L CB -0.241 41.803 42.059 -0.025 0.000 1.173 240 L HN 0.429 nan 8.230 nan 0.000 0.489 241 G N 3.190 112.004 108.800 0.023 0.000 2.166 241 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.260 241 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.260 241 G C 0.696 175.548 174.900 -0.081 0.000 0.986 241 G CA 0.892 45.978 45.100 -0.023 0.000 0.683 241 G HN 0.870 nan 8.290 nan 0.000 0.527 242 H N -0.734 118.240 119.070 -0.161 0.000 2.595 242 H HA 0.208 4.763 4.556 -0.000 0.000 0.265 242 H C 2.636 177.821 175.328 -0.239 0.000 0.953 242 H CA 1.370 57.212 56.048 -0.344 0.000 1.197 242 H CB 0.103 29.548 29.762 -0.529 0.000 1.438 242 H HN 0.365 nan 8.280 nan 0.000 0.531 243 T N 0.362 114.945 114.554 0.049 0.000 2.595 243 T HA -0.212 4.138 4.350 -0.000 0.000 0.264 243 T C 1.752 176.525 174.700 0.122 0.000 1.058 243 T CA 1.640 63.803 62.100 0.105 0.000 1.166 243 T CB -0.541 68.418 68.868 0.153 0.000 0.863 243 T HN 0.337 nan 8.240 nan 0.000 0.415 244 F N 1.335 121.262 119.950 -0.039 0.000 2.456 244 F HA 0.203 4.730 4.527 -0.000 0.000 0.298 244 F C 2.240 177.957 175.800 -0.138 0.000 1.104 244 F CA 0.615 58.517 58.000 -0.163 0.000 1.435 244 F CB -0.309 38.469 39.000 -0.371 0.000 1.078 244 F HN 0.187 nan 8.300 nan 0.000 0.546 245 G N -0.698 108.038 108.800 -0.106 0.000 2.434 245 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.214 245 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.214 245 G C 1.335 176.146 174.900 -0.148 0.000 1.202 245 G CA 0.974 45.938 45.100 -0.227 0.000 0.788 245 G HN 0.495 nan 8.290 nan 0.000 0.539 246 H N 0.540 119.526 119.070 -0.140 0.000 2.426 246 H HA -0.087 4.469 4.556 -0.000 0.000 0.298 246 H C 2.856 178.092 175.328 -0.154 0.000 1.107 246 H CA 0.527 56.518 56.048 -0.095 0.000 1.298 246 H CB 0.200 29.931 29.762 -0.052 0.000 1.377 246 H HN 0.443 nan 8.280 nan 0.000 0.519 247 A N 0.392 123.162 122.820 -0.084 0.000 1.824 247 A HA -0.126 4.194 4.320 -0.000 0.000 0.215 247 A C 2.582 180.044 177.584 -0.202 0.000 1.244 247 A CA 1.280 53.197 52.037 -0.200 0.000 0.604 247 A CB -1.016 17.865 19.000 -0.199 0.000 0.900 247 A HN 0.182 nan 8.150 nan 0.000 0.455 248 V N 0.826 120.576 119.914 -0.274 0.000 2.311 248 V HA -0.410 3.710 4.120 -0.000 0.000 0.259 248 V C 2.596 178.732 176.094 0.069 0.000 1.086 248 V CA 2.825 65.064 62.300 -0.101 0.000 1.078 248 V CB -0.990 30.629 31.823 -0.341 0.000 0.668 248 V HN 0.811 nan 8.190 nan 0.000 0.452 249 E N -0.907 119.293 120.200 -0.000 0.000 2.031 249 E HA -0.261 4.089 4.350 -0.000 0.000 0.193 249 E C 2.132 178.759 176.600 0.045 0.000 0.994 249 E CA 1.591 58.026 56.400 0.058 0.000 0.800 249 E CB -0.254 29.511 29.700 0.108 0.000 0.752 249 E HN 0.675 nan 8.360 nan 0.000 0.447 250 Y N -0.719 119.457 120.300 -0.206 0.000 2.639 250 Y HA -0.130 4.420 4.550 -0.000 0.000 0.297 250 Y C 1.013 176.701 175.900 -0.353 0.000 1.151 250 Y CA 1.101 59.016 58.100 -0.309 0.000 1.335 250 Y CB 0.074 38.272 38.460 -0.437 0.000 0.994 250 Y HN 0.237 nan 8.280 nan 0.000 0.548 251 Y N -3.397 116.825 120.300 -0.129 0.000 2.581 251 Y HA 0.034 4.584 4.550 -0.000 0.000 0.271 251 Y C 1.642 177.225 175.900 -0.528 0.000 1.100 251 Y CA 0.139 58.023 58.100 -0.360 0.000 1.281 251 Y CB 0.361 38.529 38.460 -0.487 0.000 1.237 251 Y HN 0.034 nan 8.280 nan 0.000 0.514 252 H N -0.209 118.915 119.070 0.091 0.000 2.755 252 H HA 0.197 4.753 4.556 -0.000 0.000 0.273 252 H C 0.233 175.557 175.328 -0.008 0.000 1.055 252 H CA -0.079 55.990 56.048 0.034 0.000 1.191 252 H CB 0.368 30.147 29.762 0.029 0.000 1.536 252 H HN 0.153 nan 8.280 nan 0.000 0.529 253 K N 1.383 121.796 120.400 0.021 0.000 3.010 253 K HA -0.182 4.137 4.320 -0.000 0.000 0.255 253 K C 0.492 177.092 176.600 -0.000 0.000 0.929 253 K CA 0.513 56.785 56.287 -0.025 0.000 0.687 253 K CB -1.681 30.776 32.500 -0.071 0.000 1.304 253 K HN 0.521 nan 8.250 nan 0.000 0.479 254 I N -3.004 117.584 120.570 0.031 0.000 3.021 254 I HA 0.335 4.505 4.170 -0.000 0.000 0.303 254 I C -1.903 174.188 176.117 -0.044 0.000 1.044 254 I CA -2.606 58.681 61.300 -0.022 0.000 1.266 254 I CB 0.165 38.175 38.000 0.016 0.000 1.447 254 I HN -0.249 nan 8.210 nan 0.000 0.593 255 P HA -0.005 nan 4.420 nan 0.000 0.267 255 P C 0.085 177.442 177.300 0.094 0.000 1.200 255 P CA 0.311 63.366 63.100 -0.075 0.000 0.772 255 P CB 0.348 31.882 31.700 -0.276 0.000 0.855 256 H N 2.366 121.464 119.070 0.047 0.000 2.289 256 H HA -0.182 4.374 4.556 -0.000 0.000 0.294 256 H C 2.073 177.440 175.328 0.066 0.000 1.095 256 H CA 2.792 58.879 56.048 0.064 0.000 1.256 256 H CB -0.794 29.014 29.762 0.077 0.000 1.359 256 H HN 0.548 nan 8.280 nan 0.000 0.487 257 G N -1.470 107.411 108.800 0.135 0.000 2.432 257 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.219 257 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.219 257 G C 1.269 176.214 174.900 0.074 0.000 1.135 257 G CA 1.078 46.221 45.100 0.072 0.000 0.767 257 G HN 0.484 nan 8.290 nan 0.000 0.550 258 H N 0.809 119.888 119.070 0.015 0.000 2.353 258 H HA 0.116 4.672 4.556 -0.000 0.000 0.300 258 H C 2.815 178.082 175.328 -0.102 0.000 1.090 258 H CA 1.271 57.330 56.048 0.019 0.000 1.327 258 H CB -0.311 29.497 29.762 0.076 0.000 1.383 258 H HN 0.384 nan 8.280 nan 0.000 0.508 259 A N 0.181 123.007 122.820 0.011 0.000 1.930 259 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 259 A C 2.631 180.092 177.584 -0.205 0.000 1.175 259 A CA 1.460 53.438 52.037 -0.098 0.000 0.627 259 A CB -0.770 18.168 19.000 -0.103 0.000 0.815 259 A HN 0.238 nan 8.150 nan 0.000 0.443 260 V N 0.069 119.783 119.914 -0.333 0.000 2.255 260 V HA -0.323 3.797 4.120 -0.000 0.000 0.247 260 V C 2.697 178.643 176.094 -0.247 0.000 1.051 260 V CA 2.113 64.157 62.300 -0.426 0.000 1.018 260 V CB -0.701 30.807 31.823 -0.526 0.000 0.641 260 V HN 0.500 nan 8.190 nan 0.000 0.445 261 M N -0.281 119.169 119.600 -0.251 0.000 2.082 261 M HA -0.170 4.310 4.480 -0.000 0.000 0.258 261 M C 2.225 178.432 176.300 -0.155 0.000 1.069 261 M CA 1.795 56.928 55.300 -0.277 0.000 1.102 261 M CB -1.274 30.953 32.600 -0.623 0.000 1.336 261 M HN 0.315 nan 8.290 nan 0.000 0.404 262 V N -0.380 119.475 119.914 -0.098 0.000 2.490 262 V HA -0.162 3.958 4.120 -0.000 0.000 0.250 262 V C 2.571 178.787 176.094 0.204 0.000 1.061 262 V CA 1.896 64.230 62.300 0.056 0.000 1.064 262 V CB -1.714 30.156 31.823 0.080 0.000 0.670 262 V HN 0.587 nan 8.190 nan 0.000 0.461 263 G N -0.445 108.438 108.800 0.137 0.000 2.464 263 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.217 263 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.217 263 G C 1.543 176.479 174.900 0.059 0.000 1.138 263 G CA 0.408 45.648 45.100 0.234 0.000 0.793 263 G HN 0.482 nan 8.290 nan 0.000 0.539 264 I N 0.788 121.309 120.570 -0.081 0.000 2.439 264 I HA -0.081 4.088 4.170 -0.000 0.000 0.251 264 I C 2.338 178.281 176.117 -0.291 0.000 1.139 264 I CA 0.354 61.499 61.300 -0.258 0.000 1.438 264 I CB -0.037 37.846 38.000 -0.195 0.000 1.085 264 I HN 0.080 nan 8.210 nan 0.000 0.427 265 I N 0.081 120.632 120.570 -0.033 0.000 2.193 265 I HA -0.295 3.875 4.170 -0.000 0.000 0.240 265 I C 2.565 178.718 176.117 0.060 0.000 1.084 265 I CA 1.683 63.043 61.300 0.101 0.000 1.365 265 I CB -1.411 36.662 38.000 0.123 0.000 1.064 265 I HN 0.211 nan 8.210 nan 0.000 0.410 266 Y N 2.290 122.522 120.300 -0.112 0.000 2.102 266 Y HA -0.334 4.216 4.550 -0.000 0.000 0.280 266 Y C 2.907 178.674 175.900 -0.221 0.000 1.178 266 Y CA 2.419 60.359 58.100 -0.267 0.000 1.146 266 Y CB -0.515 37.589 38.460 -0.593 0.000 0.968 266 Y HN 0.248 nan 8.280 nan 0.000 0.504 267 Q N -0.010 119.679 119.800 -0.186 0.000 2.077 267 Q HA -0.258 4.082 4.340 -0.000 0.000 0.206 267 Q C 2.292 178.103 176.000 -0.315 0.000 0.989 267 Q CA 2.364 57.989 55.803 -0.297 0.000 0.853 267 Q CB -0.933 27.592 28.738 -0.356 0.000 0.907 267 Q HN 0.650 nan 8.270 nan 0.000 0.418 268 F N 0.576 120.371 119.950 -0.257 0.000 2.126 268 F HA -0.207 4.320 4.527 -0.000 0.000 0.299 268 F C 2.440 178.171 175.800 -0.114 0.000 1.096 268 F CA 0.792 58.620 58.000 -0.286 0.000 1.255 268 F CB -0.116 38.660 39.000 -0.374 0.000 0.997 268 F HN 0.066 nan 8.300 nan 0.000 0.479 269 I N -0.728 119.854 120.570 0.020 0.000 2.226 269 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 269 I C 2.206 178.223 176.117 -0.167 0.000 1.100 269 I CA 0.858 62.124 61.300 -0.056 0.000 1.374 269 I CB -0.572 37.342 38.000 -0.143 0.000 1.057 269 I HN -0.052 nan 8.210 nan 0.000 0.413 270 V N 1.078 120.798 119.914 -0.324 0.000 2.358 270 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 270 V C 2.750 178.670 176.094 -0.290 0.000 1.047 270 V CA 1.922 64.018 62.300 -0.341 0.000 1.035 270 V CB -0.944 30.632 31.823 -0.413 0.000 0.658 270 V HN 0.486 nan 8.190 nan 0.000 0.452 271 A N 0.367 123.072 122.820 -0.191 0.000 1.940 271 A HA -0.242 4.078 4.320 -0.000 0.000 0.219 271 A C 2.017 179.498 177.584 -0.173 0.000 1.176 271 A CA 2.103 54.019 52.037 -0.203 0.000 0.631 271 A CB -0.684 18.451 19.000 0.225 0.000 0.814 271 A HN 0.584 nan 8.150 nan 0.000 0.446 272 N N 0.293 118.986 118.700 -0.011 0.000 2.244 272 N HA -0.047 4.693 4.740 -0.000 0.000 0.183 272 N C 1.788 177.249 175.510 -0.082 0.000 1.016 272 N CA 1.400 54.444 53.050 -0.011 0.000 0.866 272 N CB -0.477 38.041 38.487 0.052 0.000 0.980 272 N HN 0.487 nan 8.380 nan 0.000 0.430 273 A N 0.919 123.657 122.820 -0.137 0.000 1.854 273 A HA -0.009 4.311 4.320 -0.000 0.000 0.214 273 A C 2.242 179.728 177.584 -0.164 0.000 1.192 273 A CA 0.848 52.813 52.037 -0.121 0.000 0.611 273 A CB -0.645 18.285 19.000 -0.117 0.000 0.832 273 A HN 0.165 nan 8.150 nan 0.000 0.442 274 L N -1.834 119.184 121.223 -0.342 0.000 1.971 274 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 274 L C 2.250 178.987 176.870 -0.222 0.000 1.083 274 L CA 1.366 55.961 54.840 -0.409 0.000 0.753 274 L CB -0.915 40.618 42.059 -0.878 0.000 0.893 274 L HN 0.430 nan 8.230 nan 0.000 0.436 275 F N -0.809 119.141 119.950 -0.000 0.000 2.797 275 F HA 0.142 4.669 4.527 -0.000 0.000 0.302 275 F C 0.499 176.285 175.800 -0.023 0.000 1.130 275 F CA -0.715 57.279 58.000 -0.010 0.000 1.387 275 F CB -1.138 37.855 39.000 -0.012 0.000 1.107 275 F HN 0.127 nan 8.300 nan 0.000 0.577 276 D N 0.954 121.380 120.400 0.043 0.000 2.812 276 D HA -0.208 4.432 4.640 -0.000 0.000 0.237 276 D C 0.957 177.256 176.300 -0.002 0.000 1.162 276 D CA 0.675 54.683 54.000 0.012 0.000 0.740 276 D CB -0.946 39.864 40.800 0.017 0.000 1.000 276 D HN 0.252 nan 8.370 nan 0.000 0.416 277 S N 1.109 116.782 115.700 -0.045 0.000 2.481 277 S HA -0.108 4.362 4.470 -0.000 0.000 0.231 277 S C 0.767 175.179 174.600 -0.313 0.000 0.996 277 S CA 0.652 58.720 58.200 -0.219 0.000 0.942 277 S CB 0.112 63.022 63.200 -0.484 0.000 0.768 277 S HN 0.510 nan 8.310 nan 0.000 0.520 278 K N 1.618 121.910 120.400 -0.180 0.000 3.239 278 K HA -0.136 4.184 4.320 -0.000 0.000 0.270 278 K C -1.065 175.470 176.600 -0.108 0.000 1.049 278 K CA 0.442 56.668 56.287 -0.101 0.000 0.769 278 K CB -2.385 30.073 32.500 -0.071 0.000 1.305 278 K HN 0.526 nan 8.250 nan 0.000 0.469 279 H N 1.027 120.106 119.070 0.016 0.000 2.620 279 H HA 0.109 4.665 4.556 -0.000 0.000 0.313 279 H C 0.261 175.597 175.328 0.012 0.000 1.075 279 H CA -0.412 55.625 56.048 -0.019 0.000 1.397 279 H CB 0.948 30.670 29.762 -0.068 0.000 1.446 279 H HN 0.070 nan 8.280 nan 0.000 0.493 280 D N 4.792 125.262 120.400 0.116 0.000 2.455 280 D HA -0.036 4.604 4.640 -0.000 0.000 0.234 280 D C 1.309 177.686 176.300 0.127 0.000 1.224 280 D CA -0.236 53.807 54.000 0.070 0.000 0.999 280 D CB 0.021 40.809 40.800 -0.020 0.000 1.072 280 D HN 0.367 nan 8.370 nan 0.000 0.514 281 I N 1.694 122.368 120.570 0.174 0.000 2.226 281 I HA -0.237 3.933 4.170 -0.000 0.000 0.245 281 I C 2.221 178.354 176.117 0.027 0.000 1.100 281 I CA 0.751 62.161 61.300 0.184 0.000 1.374 281 I CB -1.159 36.986 38.000 0.241 0.000 1.057 281 I HN 0.253 nan 8.210 nan 0.000 0.413 282 S N -0.261 115.460 115.700 0.034 0.000 2.400 282 S HA -0.255 4.215 4.470 -0.000 0.000 0.232 282 S C 1.982 176.548 174.600 -0.057 0.000 1.025 282 S CA 1.628 59.799 58.200 -0.049 0.000 0.993 282 S CB -0.562 62.685 63.200 0.078 0.000 0.808 282 S HN 0.625 nan 8.310 nan 0.000 0.478 283 H N 0.075 119.066 119.070 -0.132 0.000 2.326 283 H HA -0.079 4.477 4.556 -0.000 0.000 0.301 283 H C 1.760 176.961 175.328 -0.212 0.000 1.081 283 H CA 1.805 57.719 56.048 -0.222 0.000 1.334 283 H CB -0.444 29.083 29.762 -0.393 0.000 1.385 283 H HN 0.401 nan 8.280 nan 0.000 0.504 284 Y N 0.025 120.242 120.300 -0.138 0.000 2.200 284 Y HA -0.154 4.396 4.550 -0.000 0.000 0.290 284 Y C 2.560 178.398 175.900 -0.103 0.000 1.137 284 Y CA 0.875 58.916 58.100 -0.097 0.000 1.163 284 Y CB -0.298 38.215 38.460 0.088 0.000 0.988 284 Y HN 0.280 nan 8.280 nan 0.000 0.518 285 I N 0.148 120.690 120.570 -0.047 0.000 2.163 285 I HA -0.360 3.810 4.170 -0.000 0.000 0.243 285 I C 2.421 178.479 176.117 -0.098 0.000 1.085 285 I CA 1.736 62.943 61.300 -0.155 0.000 1.347 285 I CB -1.308 36.426 38.000 -0.444 0.000 1.044 285 I HN 0.316 nan 8.210 nan 0.000 0.408 286 Q N -0.263 119.474 119.800 -0.105 0.000 2.170 286 Q HA -0.247 4.093 4.340 -0.000 0.000 0.203 286 Q C 2.368 178.369 176.000 0.002 0.000 0.976 286 Q CA 1.455 57.227 55.803 -0.053 0.000 0.858 286 Q CB -0.351 28.357 28.738 -0.050 0.000 0.907 286 Q HN 0.591 nan 8.270 nan 0.000 0.433 287 Y N -0.083 120.094 120.300 -0.206 0.000 2.242 287 Y HA -0.182 4.368 4.550 -0.000 0.000 0.291 287 Y C 1.573 177.444 175.900 -0.048 0.000 1.137 287 Y CA 0.963 58.968 58.100 -0.159 0.000 1.181 287 Y CB 0.193 38.514 38.460 -0.233 0.000 0.989 287 Y HN 0.117 nan 8.280 nan 0.000 0.527 288 L N -0.108 121.054 121.223 -0.102 0.000 2.093 288 L HA -0.232 4.108 4.340 -0.000 0.000 0.208 288 L C 2.226 179.114 176.870 0.031 0.000 1.085 288 L CA 1.084 55.888 54.840 -0.060 0.000 0.755 288 L CB -0.439 41.562 42.059 -0.097 0.000 0.904 288 L HN 0.332 nan 8.230 nan 0.000 0.435 289 I N -0.492 120.077 120.570 -0.002 0.000 2.315 289 I HA -0.278 3.892 4.170 -0.000 0.000 0.248 289 I C 2.445 178.556 176.117 -0.010 0.000 1.117 289 I CA 1.273 62.577 61.300 0.008 0.000 1.404 289 I CB -0.238 37.765 38.000 0.006 0.000 1.071 289 I HN 0.360 nan 8.210 nan 0.000 0.419 290 Q N 0.367 120.155 119.800 -0.019 0.000 2.230 290 Q HA -0.051 4.289 4.340 -0.000 0.000 0.202 290 Q C 2.214 178.173 176.000 -0.069 0.000 0.963 290 Q CA 0.984 56.777 55.803 -0.017 0.000 0.866 290 Q CB 0.089 28.855 28.738 0.047 0.000 0.931 290 Q HN 0.534 nan 8.270 nan 0.000 0.452 291 L N -0.954 120.178 121.223 -0.151 0.000 2.418 291 L HA 0.092 4.432 4.340 -0.000 0.000 0.218 291 L C 1.077 177.854 176.870 -0.155 0.000 1.125 291 L CA 0.605 55.306 54.840 -0.231 0.000 0.835 291 L CB 0.068 41.883 42.059 -0.406 0.000 0.953 291 L HN 0.447 nan 8.230 nan 0.000 0.454 292 G N -1.382 107.357 108.800 -0.101 0.000 2.131 292 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.201 292 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.201 292 G C -0.176 174.646 174.900 -0.130 0.000 1.000 292 G CA -0.667 44.419 45.100 -0.023 0.000 0.680 292 G HN 0.152 nan 8.290 nan 0.000 0.514 293 Y N 0.902 121.136 120.300 -0.110 0.000 2.496 293 Y HA 0.391 4.941 4.550 -0.000 0.000 0.334 293 Y C -1.608 174.253 175.900 -0.064 0.000 1.080 293 Y CA -1.516 56.478 58.100 -0.178 0.000 1.355 293 Y CB 0.679 38.995 38.460 -0.241 0.000 1.193 293 Y HN 0.023 nan 8.280 nan 0.000 0.523 294 P HA -0.001 nan 4.420 nan 0.000 0.265 294 P C -0.744 176.631 177.300 0.124 0.000 1.222 294 P CA 0.008 63.184 63.100 0.126 0.000 0.767 294 P CB 0.435 32.231 31.700 0.160 0.000 0.801 295 L N 5.676 126.953 121.223 0.089 0.000 2.556 295 L HA 0.308 4.648 4.340 -0.000 0.000 0.245 295 L C 0.443 177.349 176.870 0.061 0.000 1.174 295 L CA 0.374 55.259 54.840 0.075 0.000 1.117 295 L CB -0.765 41.335 42.059 0.069 0.000 1.409 295 L HN 0.400 nan 8.230 nan 0.000 0.411 321 V N 3.951 123.989 119.914 0.207 0.000 2.455 321 V HA 0.251 4.371 4.120 -0.000 0.000 0.273 321 V C 0.801 177.043 176.094 0.247 0.000 1.045 321 V CA -0.625 61.810 62.300 0.225 0.000 0.976 321 V CB 1.288 33.203 31.823 0.153 0.000 0.993 321 V HN 0.725 nan 8.190 nan 0.000 0.475 322 Q N 3.459 123.384 119.800 0.209 0.000 2.614 322 Q HA 0.376 4.715 4.340 -0.000 0.000 0.244 322 Q C -0.285 175.739 176.000 0.040 0.000 1.097 322 Q CA 0.529 56.330 55.803 -0.003 0.000 0.986 322 Q CB 0.623 29.354 28.738 -0.012 0.000 1.308 322 Q HN 0.719 nan 8.270 nan 0.000 0.546 323 M N -0.117 119.491 119.600 0.013 0.000 2.462 323 M HA 0.049 4.529 4.480 -0.000 0.000 0.275 323 M C -1.779 174.552 176.300 0.053 0.000 0.978 323 M CA -0.236 55.095 55.300 0.051 0.000 0.852 323 M CB 1.338 33.977 32.600 0.066 0.000 1.925 323 M HN 0.216 nan 8.290 nan 0.000 0.545 324 V N 5.548 125.498 119.914 0.060 0.000 2.389 324 V HA 0.394 4.514 4.120 -0.000 0.000 0.264 324 V C -0.309 175.793 176.094 0.014 0.000 1.049 324 V CA -0.083 62.263 62.300 0.077 0.000 0.932 324 V CB 0.589 32.473 31.823 0.101 0.000 1.011 324 V HN 0.591 nan 8.190 nan 0.000 0.475 325 L N 5.385 126.630 121.223 0.035 0.000 2.334 325 L HA 0.614 4.954 4.340 -0.000 0.000 0.276 325 L C -0.136 176.742 176.870 0.014 0.000 1.014 325 L CA -0.509 54.352 54.840 0.034 0.000 0.815 325 L CB 2.016 44.187 42.059 0.186 0.000 1.268 325 L HN 0.571 nan 8.230 nan 0.000 0.428 326 M N 3.310 122.891 119.600 -0.032 0.000 2.063 326 M HA 0.256 4.736 4.480 -0.000 0.000 0.348 326 M C 0.826 177.245 176.300 0.198 0.000 1.180 326 M CA -0.147 55.134 55.300 -0.033 0.000 1.059 326 M CB 0.843 33.353 32.600 -0.150 0.000 1.544 326 M HN 0.612 nan 8.290 nan 0.000 0.447 327 R N 2.813 123.385 120.500 0.119 0.000 2.161 327 R HA 0.101 4.441 4.340 -0.000 0.000 0.213 327 R C 0.080 176.438 176.300 0.097 0.000 1.055 327 R CA 0.941 57.143 56.100 0.170 0.000 0.996 327 R CB 0.553 30.718 30.300 -0.225 0.000 0.901 327 R HN 0.817 nan 8.270 nan 0.000 0.456 328 Q N -1.180 118.643 119.800 0.039 0.000 2.666 328 Q HA 0.070 4.409 4.340 -0.000 0.000 0.276 328 Q C -1.586 174.419 176.000 0.008 0.000 0.952 328 Q CA -0.730 55.092 55.803 0.032 0.000 0.850 328 Q CB 0.657 29.413 28.738 0.029 0.000 1.512 328 Q HN -0.010 nan 8.270 nan 0.000 0.395 329 F N 1.907 121.920 119.950 0.105 0.000 2.593 329 F HA 0.258 4.785 4.527 -0.000 0.000 0.393 329 F C 1.646 177.450 175.800 0.008 0.000 1.037 329 F CA 2.463 60.500 58.000 0.061 0.000 1.195 329 F CB 0.549 39.587 39.000 0.064 0.000 1.034 329 F HN 0.858 nan 8.300 nan 0.000 0.552 330 G N 2.378 111.252 108.800 0.124 0.000 2.194 330 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.236 330 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.236 330 G C -0.046 174.829 174.900 -0.041 0.000 0.987 330 G CA 0.088 45.212 45.100 0.041 0.000 0.635 330 G HN 0.669 nan 8.290 nan 0.000 0.520 331 D N 0.631 120.987 120.400 -0.073 0.000 2.502 331 D HA 0.503 5.143 4.640 -0.000 0.000 0.301 331 D C -0.084 176.094 176.300 -0.204 0.000 1.202 331 D CA -0.545 53.380 54.000 -0.125 0.000 0.878 331 D CB -0.209 40.534 40.800 -0.096 0.000 1.062 331 D HN 0.132 nan 8.370 nan 0.000 0.499 332 I N 1.896 122.250 120.570 -0.360 0.000 2.365 332 I HA 0.274 4.444 4.170 -0.000 0.000 0.291 332 I C 0.411 176.260 176.117 -0.445 0.000 1.004 332 I CA -0.770 60.221 61.300 -0.514 0.000 1.311 332 I CB 1.509 38.937 38.000 -0.952 0.000 1.401 332 I HN 0.127 nan 8.210 nan 0.000 0.491 333 V N 4.911 124.723 119.914 -0.169 0.000 3.001 333 V HA 0.810 4.930 4.120 -0.000 0.000 0.314 333 V C -0.786 175.395 176.094 0.145 0.000 1.099 333 V CA -0.766 61.548 62.300 0.024 0.000 0.989 333 V CB 2.209 34.000 31.823 -0.053 0.000 1.040 333 V HN 0.315 nan 8.190 nan 0.000 0.434 334 V N 4.376 124.392 119.914 0.169 0.000 2.407 334 V HA 0.749 4.869 4.120 -0.000 0.000 0.291 334 V C -0.259 175.842 176.094 0.012 0.000 1.018 334 V CA -0.013 62.349 62.300 0.105 0.000 0.842 334 V CB 0.756 32.636 31.823 0.094 0.000 0.996 334 V HN 1.261 nan 8.190 nan 0.000 0.426 335 Q N 2.963 122.750 119.800 -0.023 0.000 2.687 335 Q HA 0.530 4.870 4.340 -0.000 0.000 0.295 335 Q C -1.410 174.507 176.000 -0.138 0.000 0.920 335 Q CA -1.047 54.697 55.803 -0.098 0.000 0.766 335 Q CB 1.631 30.402 28.738 0.054 0.000 1.467 335 Q HN 0.642 nan 8.270 nan 0.000 0.415 336 H N -0.388 118.725 119.070 0.073 0.000 2.671 336 H HA 0.559 5.115 4.556 -0.000 0.000 0.372 336 H C -0.468 174.889 175.328 0.048 0.000 1.227 336 H CA 0.014 56.097 56.048 0.057 0.000 1.426 336 H CB 1.419 31.208 29.762 0.046 0.000 1.480 336 H HN 0.401 nan 8.280 nan 0.000 0.611 337 V N 1.664 121.683 119.914 0.175 0.000 2.851 337 V HA 0.065 4.184 4.120 -0.000 0.000 0.307 337 V C -0.510 175.628 176.094 0.073 0.000 1.129 337 V CA -1.132 61.218 62.300 0.085 0.000 0.932 337 V CB 2.133 33.983 31.823 0.045 0.000 1.024 337 V HN 0.841 nan 8.190 nan 0.000 0.426 338 D N 1.893 122.312 120.400 0.032 0.000 2.354 338 D HA 0.274 4.914 4.640 -0.000 0.000 0.247 338 D C 1.181 177.484 176.300 0.005 0.000 1.138 338 D CA -0.411 53.598 54.000 0.014 0.000 0.958 338 D CB 0.776 41.570 40.800 -0.009 0.000 1.144 338 D HN 0.678 nan 8.370 nan 0.000 0.458 339 Q N 0.467 120.269 119.800 0.005 0.000 2.096 339 Q HA -0.211 4.128 4.340 -0.000 0.000 0.204 339 Q C 1.861 177.835 176.000 -0.043 0.000 0.982 339 Q CA 0.759 56.566 55.803 0.008 0.000 0.850 339 Q CB -0.349 28.396 28.738 0.012 0.000 0.901 339 Q HN 0.558 nan 8.270 nan 0.000 0.422 340 L N 1.247 122.408 121.223 -0.104 0.000 2.079 340 L HA -0.137 4.203 4.340 -0.000 0.000 0.210 340 L C 1.839 178.493 176.870 -0.359 0.000 1.081 340 L CA 2.299 56.984 54.840 -0.258 0.000 0.752 340 L CB -1.121 40.790 42.059 -0.247 0.000 0.896 340 L HN 0.349 nan 8.230 nan 0.000 0.433 341 T N 0.368 114.813 114.554 -0.181 0.000 2.857 341 T HA -0.081 4.269 4.350 -0.000 0.000 0.266 341 T C 2.056 176.718 174.700 -0.064 0.000 1.048 341 T CA 1.090 63.120 62.100 -0.117 0.000 1.139 341 T CB -0.044 68.772 68.868 -0.087 0.000 0.874 341 T HN 0.298 nan 8.240 nan 0.000 0.455 342 L N 0.771 121.987 121.223 -0.012 0.000 2.240 342 L HA 0.013 4.353 4.340 -0.000 0.000 0.211 342 L C 2.839 179.795 176.870 0.143 0.000 1.106 342 L CA 0.939 55.843 54.840 0.106 0.000 0.793 342 L CB -0.462 41.712 42.059 0.191 0.000 0.927 342 L HN 0.272 nan 8.230 nan 0.000 0.446 343 Q N -0.076 119.758 119.800 0.058 0.000 2.079 343 Q HA -0.207 4.132 4.340 -0.000 0.000 0.200 343 Q C 2.035 178.129 176.000 0.157 0.000 0.974 343 Q CA 1.592 57.442 55.803 0.080 0.000 0.840 343 Q CB -0.002 28.734 28.738 -0.003 0.000 0.898 343 Q HN 0.630 nan 8.270 nan 0.000 0.430 344 H N -1.105 117.977 119.070 0.019 0.000 2.428 344 H HA 0.017 4.572 4.556 -0.000 0.000 0.296 344 H C 1.930 177.244 175.328 -0.024 0.000 1.062 344 H CA 0.449 56.493 56.048 -0.006 0.000 1.350 344 H CB 0.281 30.028 29.762 -0.025 0.000 1.403 344 H HN 0.380 nan 8.280 nan 0.000 0.533 345 A N 0.033 122.893 122.820 0.066 0.000 2.014 345 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 345 A C 2.373 179.984 177.584 0.045 0.000 1.163 345 A CA 1.061 53.037 52.037 -0.102 0.000 0.652 345 A CB -0.906 17.806 19.000 -0.479 0.000 0.808 345 A HN 0.562 nan 8.150 nan 0.000 0.449 346 C N -1.035 118.390 119.300 0.209 0.000 2.485 346 C HA 0.040 4.500 4.460 -0.000 0.000 0.278 346 C C 2.544 177.618 174.990 0.141 0.000 1.356 346 C CA 0.928 60.083 59.018 0.229 0.000 1.747 346 C CB -0.896 26.984 27.740 0.233 0.000 2.001 346 C HN 0.611 nan 8.230 nan 0.000 0.501 347 E N 0.299 120.566 120.200 0.112 0.000 2.031 347 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 347 E C 2.300 178.912 176.600 0.020 0.000 0.994 347 E CA 1.336 57.774 56.400 0.064 0.000 0.800 347 E CB -0.421 29.310 29.700 0.053 0.000 0.752 347 E HN 0.660 nan 8.360 nan 0.000 0.447 348 Q N 0.142 119.947 119.800 0.009 0.000 2.096 348 Q HA -0.177 4.163 4.340 -0.000 0.000 0.204 348 Q C 2.299 178.294 176.000 -0.009 0.000 0.982 348 Q CA 0.800 56.584 55.803 -0.031 0.000 0.850 348 Q CB -0.392 28.343 28.738 -0.006 0.000 0.901 348 Q HN 0.188 nan 8.270 nan 0.000 0.422 349 L N 1.436 122.716 121.223 0.095 0.000 2.056 349 L HA -0.135 4.205 4.340 -0.000 0.000 0.207 349 L C 1.917 178.883 176.870 0.160 0.000 1.078 349 L CA 1.744 56.703 54.840 0.198 0.000 0.749 349 L CB -0.406 41.779 42.059 0.211 0.000 0.901 349 L HN 0.010 nan 8.230 nan 0.000 0.433 350 K N -1.035 119.421 120.400 0.094 0.000 2.442 350 K HA -0.063 4.256 4.320 -0.000 0.000 0.198 350 K C 1.849 178.452 176.600 0.005 0.000 1.042 350 K CA 1.148 57.475 56.287 0.068 0.000 0.958 350 K CB -0.491 32.045 32.500 0.060 0.000 0.766 350 K HN 0.392 nan 8.250 nan 0.000 0.474 351 T N 0.935 115.431 114.554 -0.098 0.000 2.684 351 T HA -0.134 4.216 4.350 -0.000 0.000 0.267 351 T C 0.774 175.348 174.700 -0.211 0.000 1.036 351 T CA 1.340 63.297 62.100 -0.239 0.000 1.148 351 T CB -0.199 68.367 68.868 -0.504 0.000 0.863 351 T HN 0.058 nan 8.240 nan 0.000 0.436 352 Y N 0.000 120.328 120.300 0.046 0.000 2.660 352 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 352 Y CA 0.000 58.128 58.100 0.047 0.000 1.940 352 Y CB 0.000 38.494 38.460 0.057 0.000 1.050 352 Y HN 0.000 nan 8.280 nan 0.000 0.758