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 2xsr_1_A DATA FIRST_RESID -3 DATA SEQUENCE HHHHXNRQQI DALVKQMNVD TAKGPVDERI QQVVVRLLGD LFQAIEDLDI DATA SEQUENCE QPSEVWKGLE YLTDAGQANE LGLLAAGLGL EHYLDLRADE ADAKAGITGG DATA SEQUENCE TPRTIEGPLY VAGAPESVGF ARMDDGSESD KVDTLIIEGT VTDTEGNIIE DATA SEQUENCE GAKVEVWHAN SLGNYSFFDK SQSDFNLRRT ILTDVNGKYV ALTTMPVGYG DATA SEQUENCE CPPEGTTQAL LNKLGRHGNR PSHVHYFVSA PGYRKLTTQF NIEGDEYLWD DATA SEQUENCE DFAFATRDGL VATATDVTDE AEIARRELDK PFKHITFNVE LVKEAEAAPS DATA SEQUENCE SEVERRRASA 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 -3 H HA 0.000 nan 4.556 nan 0.000 0.296 -3 H C 0.000 174.908 175.328 -0.700 0.000 0.993 -3 H CA 0.000 55.812 56.048 -0.392 0.000 1.023 -3 H CB 0.000 nan 29.762 nan 0.000 1.292 -2 H N 1.833 120.674 119.070 -0.381 0.000 3.004 -2 H HA 0.176 4.732 4.556 -0.000 0.000 0.267 -2 H C 0.189 175.355 175.328 -0.270 0.000 1.165 -2 H CA 0.020 55.903 56.048 -0.276 0.000 1.450 -2 H CB 0.486 30.178 29.762 -0.116 0.000 1.488 -2 H HN 0.620 nan 8.280 nan 0.000 0.478 -1 H N 1.938 120.999 119.070 -0.015 0.000 2.547 -1 H HA 0.115 4.671 4.556 -0.000 0.000 0.272 -1 H C 0.631 175.665 175.328 -0.489 0.000 0.971 -1 H CA 0.529 56.453 56.048 -0.207 0.000 1.245 -1 H CB 0.980 30.623 29.762 -0.198 0.000 1.440 -1 H HN 0.661 nan 8.280 nan 0.000 0.540 3 R N -0.131 120.425 120.500 0.094 0.000 2.115 3 R HA 0.101 4.441 4.340 -0.000 0.000 0.230 3 R C 1.487 177.828 176.300 0.069 0.000 1.111 3 R CA 1.908 58.056 56.100 0.081 0.000 0.976 3 R CB -0.446 29.887 30.300 0.056 0.000 0.870 3 R HN 0.715 nan 8.270 nan 0.000 0.445 4 Q N -0.275 119.561 119.800 0.060 0.000 2.061 4 Q HA -0.222 4.118 4.340 -0.000 0.000 0.204 4 Q C 2.174 178.216 176.000 0.069 0.000 0.984 4 Q CA 2.091 57.926 55.803 0.052 0.000 0.846 4 Q CB -0.095 28.669 28.738 0.043 0.000 0.902 4 Q HN 0.493 nan 8.270 nan 0.000 0.421 5 Q N 0.130 119.988 119.800 0.097 0.000 2.084 5 Q HA -0.151 4.189 4.340 -0.000 0.000 0.202 5 Q C 2.076 178.149 176.000 0.122 0.000 0.978 5 Q CA 1.119 56.999 55.803 0.127 0.000 0.844 5 Q CB -0.086 28.769 28.738 0.195 0.000 0.898 5 Q HN 0.416 nan 8.270 nan 0.000 0.426 6 I N 0.909 121.556 120.570 0.129 0.000 2.179 6 I HA -0.285 3.885 4.170 -0.000 0.000 0.242 6 I C 1.620 177.791 176.117 0.089 0.000 1.088 6 I CA 1.102 62.484 61.300 0.137 0.000 1.357 6 I CB -0.224 37.875 38.000 0.165 0.000 1.051 6 I HN 0.156 nan 8.210 nan 0.000 0.409 7 D N 0.983 121.415 120.400 0.054 0.000 2.123 7 D HA -0.163 4.477 4.640 -0.000 0.000 0.196 7 D C 2.235 178.548 176.300 0.021 0.000 0.992 7 D CA 1.573 55.584 54.000 0.018 0.000 0.833 7 D CB -0.218 40.589 40.800 0.013 0.000 0.954 7 D HN 0.362 nan 8.370 nan 0.000 0.455 8 A N 0.586 123.430 122.820 0.040 0.000 1.877 8 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 8 A C 2.408 180.018 177.584 0.043 0.000 1.186 8 A CA 0.984 53.044 52.037 0.039 0.000 0.620 8 A CB -0.811 18.217 19.000 0.047 0.000 0.822 8 A HN 0.210 nan 8.150 nan 0.000 0.443 9 L N -0.605 120.655 121.223 0.062 0.000 2.046 9 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 9 L C 2.526 179.443 176.870 0.078 0.000 1.077 9 L CA 1.071 55.957 54.840 0.077 0.000 0.747 9 L CB -0.539 41.576 42.059 0.093 0.000 0.896 9 L HN 0.244 nan 8.230 nan 0.000 0.432 10 V N 0.045 119.987 119.914 0.047 0.000 2.343 10 V HA -0.313 3.807 4.120 -0.000 0.000 0.247 10 V C 2.566 178.644 176.094 -0.027 0.000 1.051 10 V CA 1.928 64.203 62.300 -0.042 0.000 1.036 10 V CB -0.532 31.184 31.823 -0.177 0.000 0.654 10 V HN 0.449 nan 8.190 nan 0.000 0.451 11 K N -0.170 120.223 120.400 -0.012 0.000 2.026 11 K HA -0.240 4.080 4.320 -0.000 0.000 0.208 11 K C 2.262 178.865 176.600 0.006 0.000 1.048 11 K CA 1.765 58.048 56.287 -0.006 0.000 0.929 11 K CB -0.154 32.345 32.500 -0.001 0.000 0.713 11 K HN 0.507 nan 8.250 nan 0.000 0.439 12 Q N -0.097 119.714 119.800 0.018 0.000 2.096 12 Q HA -0.167 4.173 4.340 -0.000 0.000 0.204 12 Q C 2.146 178.161 176.000 0.024 0.000 0.982 12 Q CA 2.177 57.994 55.803 0.023 0.000 0.850 12 Q CB -0.067 28.690 28.738 0.031 0.000 0.901 12 Q HN 0.418 nan 8.270 nan 0.000 0.422 13 M N -0.521 119.097 119.600 0.030 0.000 2.287 13 M HA -0.052 4.428 4.480 -0.000 0.000 0.266 13 M C 1.149 177.460 176.300 0.019 0.000 1.079 13 M CA 0.892 56.212 55.300 0.034 0.000 1.146 13 M CB 0.219 32.855 32.600 0.059 0.000 1.374 13 M HN 0.141 nan 8.290 nan 0.000 0.435 14 N N -0.959 117.743 118.700 0.003 0.000 2.210 14 N HA 0.120 4.860 4.740 -0.000 0.000 0.203 14 N C 1.176 176.681 175.510 -0.008 0.000 1.175 14 N CA 0.496 53.542 53.050 -0.007 0.000 0.894 14 N CB 1.564 40.035 38.487 -0.027 0.000 1.041 14 N HN 0.145 nan 8.380 nan 0.000 0.506 15 V N 0.484 120.395 119.914 -0.006 0.000 2.948 15 V HA 0.043 4.163 4.120 -0.000 0.000 0.234 15 V C 1.226 177.321 176.094 0.001 0.000 1.205 15 V CA 0.608 62.905 62.300 -0.005 0.000 1.234 15 V CB 0.062 31.880 31.823 -0.009 0.000 1.020 15 V HN -0.084 nan 8.190 nan 0.000 0.491 16 D N 1.499 121.902 120.400 0.004 0.000 2.218 16 D HA -0.136 4.504 4.640 -0.000 0.000 0.204 16 D C 2.138 178.443 176.300 0.008 0.000 0.976 16 D CA 1.978 55.982 54.000 0.007 0.000 0.853 16 D CB -0.251 40.556 40.800 0.010 0.000 0.939 16 D HN 0.619 nan 8.370 nan 0.000 0.481 17 T N -1.942 112.617 114.554 0.009 0.000 3.113 17 T HA 0.285 4.635 4.350 -0.000 0.000 0.256 17 T C 0.940 175.645 174.700 0.007 0.000 1.131 17 T CA 0.070 62.176 62.100 0.010 0.000 1.074 17 T CB -0.039 68.836 68.868 0.012 0.000 0.944 17 T HN 0.094 nan 8.240 nan 0.000 0.516 18 A N 1.614 124.437 122.820 0.005 0.000 2.440 18 A HA 0.521 4.841 4.320 -0.000 0.000 0.251 18 A C 0.123 177.709 177.584 0.004 0.000 1.089 18 A CA -0.398 51.641 52.037 0.004 0.000 0.779 18 A CB 0.208 19.209 19.000 0.001 0.000 1.022 18 A HN 0.515 nan 8.150 nan 0.000 0.492 19 K N 1.817 122.219 120.400 0.004 0.000 2.471 19 K HA 0.602 4.922 4.320 -0.000 0.000 0.252 19 K C 0.371 176.973 176.600 0.003 0.000 0.938 19 K CA 0.075 56.364 56.287 0.004 0.000 0.796 19 K CB 2.007 34.509 32.500 0.005 0.000 1.161 19 K HN 1.588 nan 8.250 nan 0.000 0.425 20 G N 3.213 112.014 108.800 0.002 0.000 2.642 20 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.231 20 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.231 20 G C -2.324 172.577 174.900 0.001 0.000 1.338 20 G CA -1.129 43.972 45.100 0.002 0.000 0.883 20 G HN 0.493 nan 8.290 nan 0.000 0.570 21 P HA 0.410 nan 4.420 nan 0.000 0.260 21 P C -0.243 177.057 177.300 0.000 0.000 1.172 21 P CA 0.037 63.137 63.100 0.000 0.000 0.760 21 P CB 0.760 32.461 31.700 0.000 0.000 0.773 22 V N 3.124 123.037 119.914 -0.001 0.000 2.715 22 V HA 0.193 4.313 4.120 -0.000 0.000 0.310 22 V C 0.276 176.369 176.094 -0.002 0.000 1.054 22 V CA -0.639 61.661 62.300 -0.001 0.000 0.928 22 V CB 2.228 34.050 31.823 -0.002 0.000 1.007 22 V HN 0.550 nan 8.190 nan 0.000 0.437 23 D N 2.874 123.273 120.400 -0.002 0.000 2.352 23 D HA 0.122 4.762 4.640 -0.000 0.000 0.245 23 D C 1.019 177.316 176.300 -0.004 0.000 1.224 23 D CA 0.070 54.069 54.000 -0.003 0.000 0.879 23 D CB 1.173 41.972 40.800 -0.002 0.000 1.057 23 D HN 0.651 nan 8.370 nan 0.000 0.491 24 E N 2.719 122.917 120.200 -0.004 0.000 2.110 24 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 24 E C 1.678 178.274 176.600 -0.007 0.000 0.988 24 E CA 0.724 57.120 56.400 -0.006 0.000 0.804 24 E CB 0.278 29.974 29.700 -0.005 0.000 0.745 24 E HN 0.267 nan 8.360 nan 0.000 0.458 25 R N 1.413 121.910 120.500 -0.006 0.000 2.066 25 R HA -0.083 4.257 4.340 -0.000 0.000 0.232 25 R C 2.025 178.320 176.300 -0.007 0.000 1.131 25 R CA 1.242 57.339 56.100 -0.006 0.000 0.955 25 R CB -0.554 29.744 30.300 -0.004 0.000 0.851 25 R HN 0.142 nan 8.270 nan 0.000 0.432 26 I N 0.547 121.114 120.570 -0.006 0.000 2.179 26 I HA -0.304 3.866 4.170 -0.000 0.000 0.242 26 I C 2.669 178.778 176.117 -0.012 0.000 1.088 26 I CA 1.683 62.979 61.300 -0.007 0.000 1.357 26 I CB -0.437 37.560 38.000 -0.004 0.000 1.051 26 I HN 0.411 nan 8.210 nan 0.000 0.409 27 Q N 0.808 120.601 119.800 -0.012 0.000 2.077 27 Q HA -0.323 4.017 4.340 -0.000 0.000 0.206 27 Q C 2.289 178.276 176.000 -0.022 0.000 0.989 27 Q CA 2.112 57.905 55.803 -0.017 0.000 0.853 27 Q CB -0.185 28.545 28.738 -0.013 0.000 0.907 27 Q HN 0.522 nan 8.270 nan 0.000 0.418 28 Q N -0.367 119.422 119.800 -0.018 0.000 2.061 28 Q HA -0.170 4.170 4.340 -0.000 0.000 0.204 28 Q C 2.061 178.046 176.000 -0.025 0.000 0.984 28 Q CA 2.026 57.817 55.803 -0.020 0.000 0.846 28 Q CB 0.027 28.756 28.738 -0.014 0.000 0.902 28 Q HN 0.365 nan 8.270 nan 0.000 0.421 29 V N 0.160 120.062 119.914 -0.021 0.000 2.307 29 V HA -0.227 3.893 4.120 -0.000 0.000 0.245 29 V C 2.426 178.499 176.094 -0.034 0.000 1.045 29 V CA 1.434 63.721 62.300 -0.022 0.000 1.024 29 V CB -0.448 31.368 31.823 -0.012 0.000 0.651 29 V HN 0.247 nan 8.190 nan 0.000 0.449 30 V N -0.227 119.666 119.914 -0.036 0.000 2.287 30 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 30 V C 2.445 178.489 176.094 -0.085 0.000 1.053 30 V CA 2.076 64.344 62.300 -0.052 0.000 1.027 30 V CB -0.501 31.298 31.823 -0.041 0.000 0.646 30 V HN 0.405 nan 8.190 nan 0.000 0.447 31 V N 0.088 119.956 119.914 -0.077 0.000 2.343 31 V HA -0.263 3.857 4.120 -0.000 0.000 0.247 31 V C 2.623 178.651 176.094 -0.109 0.000 1.051 31 V CA 2.385 64.626 62.300 -0.098 0.000 1.036 31 V CB -0.759 31.024 31.823 -0.066 0.000 0.654 31 V HN 0.537 nan 8.190 nan 0.000 0.451 32 R N 0.555 121.010 120.500 -0.077 0.000 2.070 32 R HA -0.085 4.255 4.340 -0.000 0.000 0.233 32 R C 2.068 178.318 176.300 -0.084 0.000 1.137 32 R CA 1.898 57.957 56.100 -0.067 0.000 0.945 32 R CB -0.862 29.414 30.300 -0.040 0.000 0.845 32 R HN 0.461 nan 8.270 nan 0.000 0.430 33 L N 0.118 121.293 121.223 -0.079 0.000 2.093 33 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 33 L C 2.309 179.102 176.870 -0.128 0.000 1.085 33 L CA 0.762 55.556 54.840 -0.077 0.000 0.755 33 L CB -0.526 41.502 42.059 -0.050 0.000 0.904 33 L HN 0.225 nan 8.230 nan 0.000 0.435 34 L N 0.181 121.281 121.223 -0.204 0.000 2.056 34 L HA -0.032 4.308 4.340 -0.000 0.000 0.207 34 L C 2.414 178.941 176.870 -0.571 0.000 1.078 34 L CA 1.950 56.553 54.840 -0.395 0.000 0.749 34 L CB -0.974 40.805 42.059 -0.467 0.000 0.901 34 L HN 0.123 nan 8.230 nan 0.000 0.433 35 G N -1.162 107.401 108.800 -0.394 0.000 2.440 35 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.218 35 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.218 35 G C 1.259 176.091 174.900 -0.113 0.000 1.154 35 G CA 0.939 45.879 45.100 -0.266 0.000 0.767 35 G HN 0.394 nan 8.290 nan 0.000 0.552 36 D N 0.007 120.353 120.400 -0.089 0.000 2.117 36 D HA -0.084 4.556 4.640 -0.000 0.000 0.197 36 D C 2.385 178.687 176.300 0.004 0.000 0.987 36 D CA 0.473 54.456 54.000 -0.029 0.000 0.829 36 D CB -0.393 40.389 40.800 -0.031 0.000 0.961 36 D HN 0.216 nan 8.370 nan 0.000 0.460 37 L N 0.248 121.466 121.223 -0.008 0.000 2.012 37 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 37 L C 2.012 179.005 176.870 0.205 0.000 1.073 37 L CA 1.570 56.453 54.840 0.071 0.000 0.748 37 L CB -0.730 41.372 42.059 0.072 0.000 0.891 37 L HN -0.100 nan 8.230 nan 0.000 0.431 38 F N -0.275 119.648 119.950 -0.045 0.000 2.134 38 F HA -0.204 4.323 4.527 -0.000 0.000 0.299 38 F C 2.746 178.525 175.800 -0.034 0.000 1.097 38 F CA 1.482 59.450 58.000 -0.053 0.000 1.264 38 F CB -1.281 37.681 39.000 -0.063 0.000 1.001 38 F HN 0.281 nan 8.300 nan 0.000 0.479 39 Q N 0.427 120.335 119.800 0.180 0.000 2.119 39 Q HA -0.068 4.272 4.340 -0.000 0.000 0.201 39 Q C 2.192 178.227 176.000 0.058 0.000 0.972 39 Q CA 1.823 57.690 55.803 0.107 0.000 0.847 39 Q CB -0.462 28.325 28.738 0.082 0.000 0.903 39 Q HN 0.275 nan 8.270 nan 0.000 0.433 40 A N -0.010 122.837 122.820 0.046 0.000 1.930 40 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 40 A C 2.090 179.664 177.584 -0.016 0.000 1.175 40 A CA 1.239 53.283 52.037 0.012 0.000 0.627 40 A CB -0.657 18.348 19.000 0.008 0.000 0.815 40 A HN 0.464 nan 8.150 nan 0.000 0.443 41 I N -0.143 120.424 120.570 -0.005 0.000 2.208 41 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 41 I C 2.507 178.568 176.117 -0.094 0.000 1.097 41 I CA 1.401 62.671 61.300 -0.050 0.000 1.363 41 I CB -0.318 37.646 38.000 -0.061 0.000 1.051 41 I HN 0.316 nan 8.210 nan 0.000 0.413 42 E N 0.742 120.888 120.200 -0.089 0.000 2.031 42 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 42 E C 1.827 178.172 176.600 -0.425 0.000 0.994 42 E CA 1.367 57.637 56.400 -0.217 0.000 0.800 42 E CB -0.444 29.191 29.700 -0.107 0.000 0.752 42 E HN 0.479 nan 8.360 nan 0.000 0.447 43 D N 0.262 120.524 120.400 -0.229 0.000 2.144 43 D HA -0.111 4.529 4.640 -0.000 0.000 0.199 43 D C 1.671 177.889 176.300 -0.136 0.000 0.984 43 D CA 0.733 54.641 54.000 -0.153 0.000 0.834 43 D CB -0.027 40.797 40.800 0.041 0.000 0.955 43 D HN 0.074 nan 8.370 nan 0.000 0.465 44 L N 0.292 121.450 121.223 -0.108 0.000 2.607 44 L HA 0.083 4.423 4.340 -0.000 0.000 0.228 44 L C -0.065 176.747 176.870 -0.097 0.000 1.123 44 L CA 0.070 54.863 54.840 -0.079 0.000 0.890 44 L CB -0.349 41.680 42.059 -0.051 0.000 1.103 44 L HN -0.114 nan 8.230 nan 0.000 0.468 45 D N 0.839 121.150 120.400 -0.148 0.000 2.735 45 D HA -0.261 4.379 4.640 -0.000 0.000 0.235 45 D C 0.074 176.326 176.300 -0.080 0.000 1.175 45 D CA 0.448 54.369 54.000 -0.130 0.000 0.683 45 D CB -0.797 39.932 40.800 -0.118 0.000 1.008 45 D HN 0.236 nan 8.370 nan 0.000 0.416 46 I N 1.555 122.076 120.570 -0.082 0.000 2.471 46 I HA 0.011 4.181 4.170 -0.000 0.000 0.286 46 I C 1.280 177.351 176.117 -0.077 0.000 1.079 46 I CA -0.387 60.869 61.300 -0.073 0.000 1.398 46 I CB 0.707 38.660 38.000 -0.078 0.000 1.403 46 I HN 0.058 nan 8.210 nan 0.000 0.530 47 Q N 7.673 127.435 119.800 -0.063 0.000 2.312 47 Q HA 0.223 4.562 4.340 -0.000 0.000 0.236 47 Q C -1.615 174.327 176.000 -0.096 0.000 0.965 47 Q CA -1.812 53.959 55.803 -0.053 0.000 0.894 47 Q CB 0.548 29.275 28.738 -0.019 0.000 1.225 47 Q HN 0.327 nan 8.270 nan 0.000 0.478 48 P HA -0.132 nan 4.420 nan 0.000 0.216 48 P C 1.078 178.300 177.300 -0.131 0.000 1.153 48 P CA 1.479 64.476 63.100 -0.173 0.000 0.858 48 P CB 0.287 31.993 31.700 0.010 0.000 0.789 49 S N -0.584 115.149 115.700 0.055 0.000 2.400 49 S HA -0.194 4.276 4.470 -0.000 0.000 0.232 49 S C 1.753 176.397 174.600 0.074 0.000 1.025 49 S CA 1.291 59.577 58.200 0.143 0.000 0.993 49 S CB -0.752 62.514 63.200 0.110 0.000 0.808 49 S HN 0.385 nan 8.310 nan 0.000 0.478 50 E N 0.454 120.649 120.200 -0.009 0.000 2.072 50 E HA -0.067 4.283 4.350 -0.000 0.000 0.190 50 E C 2.130 178.693 176.600 -0.062 0.000 0.982 50 E CA 0.963 57.349 56.400 -0.023 0.000 0.803 50 E CB -0.185 29.491 29.700 -0.040 0.000 0.755 50 E HN 0.258 nan 8.360 nan 0.000 0.453 51 V N 0.530 120.334 119.914 -0.183 0.000 2.287 51 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 51 V C 1.850 177.820 176.094 -0.208 0.000 1.053 51 V CA 1.954 64.084 62.300 -0.284 0.000 1.027 51 V CB -0.692 30.808 31.823 -0.539 0.000 0.646 51 V HN 0.415 nan 8.190 nan 0.000 0.447 52 W N 0.167 121.483 121.300 0.027 0.000 2.358 52 W HA -0.119 4.540 4.660 -0.000 0.000 0.303 52 W C 2.582 179.128 176.519 0.044 0.000 1.208 52 W CA 0.878 58.242 57.345 0.033 0.000 1.274 52 W CB -0.292 29.182 29.460 0.024 0.000 1.138 52 W HN 0.098 nan 8.180 nan 0.000 0.515 53 K N 0.114 120.653 120.400 0.232 0.000 2.097 53 K HA -0.121 4.199 4.320 -0.000 0.000 0.206 53 K C 2.391 179.089 176.600 0.164 0.000 1.049 53 K CA 1.398 57.786 56.287 0.169 0.000 0.933 53 K CB -0.843 31.723 32.500 0.109 0.000 0.717 53 K HN 0.254 nan 8.250 nan 0.000 0.442 54 G N 1.291 110.160 108.800 0.116 0.000 2.421 54 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.216 54 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.216 54 G C 1.447 176.457 174.900 0.183 0.000 1.171 54 G CA 0.581 45.752 45.100 0.118 0.000 0.775 54 G HN 0.106 nan 8.290 nan 0.000 0.543 55 L N -0.115 121.213 121.223 0.173 0.000 2.109 55 L HA 0.003 4.343 4.340 -0.000 0.000 0.207 55 L C 2.870 179.849 176.870 0.182 0.000 1.086 55 L CA 1.014 55.967 54.840 0.188 0.000 0.760 55 L CB -0.362 41.847 42.059 0.250 0.000 0.910 55 L HN 0.298 nan 8.230 nan 0.000 0.437 56 E N -0.725 119.595 120.200 0.199 0.000 2.106 56 E HA -0.263 4.087 4.350 -0.000 0.000 0.192 56 E C 1.952 178.630 176.600 0.129 0.000 0.984 56 E CA 1.308 57.796 56.400 0.147 0.000 0.806 56 E CB -0.169 29.619 29.700 0.148 0.000 0.750 56 E HN 0.394 nan 8.360 nan 0.000 0.458 57 Y N 1.363 121.704 120.300 0.068 0.000 2.097 57 Y HA -0.232 4.318 4.550 -0.000 0.000 0.282 57 Y C 1.870 177.801 175.900 0.051 0.000 1.152 57 Y CA 1.526 59.658 58.100 0.053 0.000 1.136 57 Y CB -0.193 38.296 38.460 0.048 0.000 0.975 57 Y HN -0.047 nan 8.280 nan 0.000 0.498 58 L N -0.858 120.415 121.223 0.084 0.000 2.046 58 L HA -0.258 4.082 4.340 -0.000 0.000 0.208 58 L C 2.347 179.183 176.870 -0.058 0.000 1.077 58 L CA 1.831 56.671 54.840 0.000 0.000 0.747 58 L CB -1.009 41.113 42.059 0.105 0.000 0.896 58 L HN 0.240 nan 8.230 nan 0.000 0.432 59 T N -0.798 113.750 114.554 -0.011 0.000 2.684 59 T HA -0.194 4.156 4.350 -0.000 0.000 0.267 59 T C 1.457 176.120 174.700 -0.062 0.000 1.036 59 T CA 1.678 63.770 62.100 -0.014 0.000 1.148 59 T CB -0.249 68.631 68.868 0.020 0.000 0.863 59 T HN 0.323 nan 8.240 nan 0.000 0.436 60 D N 1.151 121.489 120.400 -0.104 0.000 2.144 60 D HA 0.031 4.671 4.640 -0.000 0.000 0.200 60 D C 2.348 178.543 176.300 -0.175 0.000 0.978 60 D CA 1.129 55.056 54.000 -0.122 0.000 0.833 60 D CB -0.522 40.204 40.800 -0.123 0.000 0.961 60 D HN 0.395 nan 8.370 nan 0.000 0.470 61 A N 0.770 123.406 122.820 -0.306 0.000 1.902 61 A HA -0.043 4.277 4.320 -0.000 0.000 0.217 61 A C 2.375 179.890 177.584 -0.115 0.000 1.181 61 A CA 2.124 54.000 52.037 -0.268 0.000 0.623 61 A CB -1.082 17.687 19.000 -0.384 0.000 0.818 61 A HN 0.309 nan 8.150 nan 0.000 0.443 62 G N -1.019 107.732 108.800 -0.082 0.000 2.402 62 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.216 62 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.216 62 G C 1.582 176.469 174.900 -0.021 0.000 1.162 62 G CA 0.911 45.993 45.100 -0.030 0.000 0.777 62 G HN 0.630 nan 8.290 nan 0.000 0.539 63 Q N 0.114 119.895 119.800 -0.032 0.000 2.170 63 Q HA 0.011 4.351 4.340 -0.000 0.000 0.203 63 Q C 2.678 178.668 176.000 -0.017 0.000 0.976 63 Q CA 1.135 56.926 55.803 -0.021 0.000 0.858 63 Q CB -0.176 28.547 28.738 -0.024 0.000 0.907 63 Q HN 0.492 nan 8.270 nan 0.000 0.433 64 A N 0.526 123.329 122.820 -0.028 0.000 2.251 64 A HA 0.013 4.333 4.320 -0.000 0.000 0.209 64 A C 0.037 177.625 177.584 0.008 0.000 1.187 64 A CA 0.166 52.194 52.037 -0.015 0.000 0.823 64 A CB -0.267 18.715 19.000 -0.031 0.000 0.846 64 A HN 0.541 nan 8.150 nan 0.000 0.486 65 N N -0.394 118.314 118.700 0.013 0.000 2.727 65 N HA -0.172 4.568 4.740 -0.000 0.000 0.249 65 N C 0.206 175.736 175.510 0.033 0.000 1.048 65 N CA 1.044 54.117 53.050 0.039 0.000 0.714 65 N CB -0.820 37.716 38.487 0.080 0.000 0.959 65 N HN 0.738 nan 8.380 nan 0.000 0.544 66 E N -0.434 119.773 120.200 0.011 0.000 2.538 66 E HA 0.156 4.506 4.350 -0.000 0.000 0.207 66 E C 1.226 177.847 176.600 0.035 0.000 1.002 66 E CA -0.166 56.245 56.400 0.019 0.000 0.952 66 E CB 0.386 30.092 29.700 0.010 0.000 1.031 66 E HN 0.441 nan 8.360 nan 0.000 0.476 67 L N 0.167 121.407 121.223 0.029 0.000 2.141 67 L HA -0.072 4.268 4.340 -0.000 0.000 0.209 67 L C 2.379 179.287 176.870 0.062 0.000 1.094 67 L CA 1.237 56.105 54.840 0.047 0.000 0.763 67 L CB -0.345 41.737 42.059 0.038 0.000 0.908 67 L HN 0.231 nan 8.230 nan 0.000 0.437 68 G N 0.078 108.911 108.800 0.055 0.000 2.402 68 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.216 68 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.216 68 G C 1.550 176.489 174.900 0.065 0.000 1.162 68 G CA 0.422 45.556 45.100 0.056 0.000 0.777 68 G HN 0.186 nan 8.290 nan 0.000 0.539 69 L N 0.030 121.297 121.223 0.075 0.000 2.083 69 L HA 0.090 4.430 4.340 -0.000 0.000 0.209 69 L C 2.528 179.499 176.870 0.168 0.000 1.083 69 L CA 1.250 56.169 54.840 0.131 0.000 0.752 69 L CB -0.435 41.705 42.059 0.136 0.000 0.899 69 L HN 0.208 nan 8.230 nan 0.000 0.433 70 L N -0.540 120.770 121.223 0.145 0.000 2.056 70 L HA -0.053 4.287 4.340 -0.000 0.000 0.207 70 L C 2.495 179.439 176.870 0.122 0.000 1.078 70 L CA 1.940 56.879 54.840 0.165 0.000 0.749 70 L CB -0.985 41.177 42.059 0.172 0.000 0.901 70 L HN 0.248 nan 8.230 nan 0.000 0.433 71 A N -0.493 122.383 122.820 0.093 0.000 1.908 71 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 71 A C 2.448 180.065 177.584 0.056 0.000 1.181 71 A CA 1.866 53.949 52.037 0.076 0.000 0.627 71 A CB -1.123 17.920 19.000 0.072 0.000 0.818 71 A HN 0.562 nan 8.150 nan 0.000 0.445 72 A N -0.567 122.263 122.820 0.017 0.000 1.873 72 A HA 0.145 4.465 4.320 -0.000 0.000 0.215 72 A C 2.427 179.872 177.584 -0.231 0.000 1.186 72 A CA 1.897 53.879 52.037 -0.093 0.000 0.616 72 A CB -1.380 17.531 19.000 -0.147 0.000 0.823 72 A HN 0.738 nan 8.150 nan 0.000 0.442 73 G N -0.452 108.220 108.800 -0.213 0.000 2.422 73 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.218 73 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.218 73 G C 1.425 176.389 174.900 0.105 0.000 1.140 73 G CA 0.904 45.888 45.100 -0.193 0.000 0.775 73 G HN 0.426 nan 8.290 nan 0.000 0.545 74 L N 0.114 121.412 121.223 0.125 0.000 2.478 74 L HA 0.213 4.553 4.340 -0.000 0.000 0.223 74 L C 2.142 179.084 176.870 0.120 0.000 1.140 74 L CA 0.574 55.490 54.840 0.127 0.000 0.842 74 L CB -0.056 42.051 42.059 0.079 0.000 0.953 74 L HN 0.412 nan 8.230 nan 0.000 0.452 75 G N 0.120 109.024 108.800 0.174 0.000 2.157 75 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.239 75 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.239 75 G C 0.745 175.729 174.900 0.140 0.000 0.982 75 G CA 0.406 45.613 45.100 0.179 0.000 0.650 75 G HN 0.260 nan 8.290 nan 0.000 0.527 76 L N 1.018 122.302 121.223 0.101 0.000 2.046 76 L HA 0.175 4.515 4.340 -0.000 0.000 0.208 76 L C 2.356 179.320 176.870 0.156 0.000 1.077 76 L CA 3.178 58.086 54.840 0.114 0.000 0.747 76 L CB -0.471 41.634 42.059 0.077 0.000 0.896 76 L HN 0.488 nan 8.230 nan 0.000 0.432 77 E N -1.578 118.702 120.200 0.134 0.000 2.051 77 E HA -0.333 4.017 4.350 -0.000 0.000 0.192 77 E C 2.244 178.938 176.600 0.156 0.000 0.991 77 E CA 1.290 57.764 56.400 0.124 0.000 0.799 77 E CB -0.196 29.562 29.700 0.095 0.000 0.748 77 E HN 0.740 nan 8.360 nan 0.000 0.449 78 H N -0.738 118.394 119.070 0.103 0.000 2.353 78 H HA -0.202 4.354 4.556 -0.000 0.000 0.300 78 H C 1.800 177.194 175.328 0.110 0.000 1.090 78 H CA 2.067 58.179 56.048 0.106 0.000 1.327 78 H CB -0.488 29.364 29.762 0.150 0.000 1.383 78 H HN 0.280 nan 8.280 nan 0.000 0.508 79 Y N 0.735 120.954 120.300 -0.136 0.000 2.165 79 Y HA -0.206 4.344 4.550 -0.000 0.000 0.286 79 Y C 2.218 178.037 175.900 -0.136 0.000 1.155 79 Y CA 1.777 59.765 58.100 -0.187 0.000 1.164 79 Y CB -0.436 37.971 38.460 -0.088 0.000 0.978 79 Y HN 0.249 nan 8.280 nan 0.000 0.513 80 L N -0.472 120.716 121.223 -0.058 0.000 2.079 80 L HA -0.255 4.085 4.340 -0.000 0.000 0.210 80 L C 2.065 178.847 176.870 -0.147 0.000 1.081 80 L CA 1.606 56.382 54.840 -0.107 0.000 0.752 80 L CB -0.683 41.377 42.059 0.002 0.000 0.896 80 L HN 0.160 nan 8.230 nan 0.000 0.433 81 D N 0.262 120.593 120.400 -0.116 0.000 2.117 81 D HA -0.129 4.511 4.640 -0.000 0.000 0.198 81 D C 2.448 178.645 176.300 -0.172 0.000 0.982 81 D CA 1.058 55.002 54.000 -0.094 0.000 0.828 81 D CB -0.195 40.599 40.800 -0.009 0.000 0.967 81 D HN 0.248 nan 8.370 nan 0.000 0.464 82 L N 0.455 121.488 121.223 -0.318 0.000 2.042 82 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 82 L C 2.612 179.314 176.870 -0.281 0.000 1.076 82 L CA 1.239 55.895 54.840 -0.307 0.000 0.749 82 L CB -0.292 41.535 42.059 -0.386 0.000 0.893 82 L HN -0.015 nan 8.230 nan 0.000 0.432 83 R N -0.212 120.059 120.500 -0.383 0.000 2.081 83 R HA -0.121 4.219 4.340 -0.000 0.000 0.235 83 R C 2.437 178.639 176.300 -0.164 0.000 1.131 83 R CA 1.318 57.238 56.100 -0.300 0.000 0.960 83 R CB -0.483 29.607 30.300 -0.349 0.000 0.856 83 R HN 0.360 nan 8.270 nan 0.000 0.436 84 A N 1.465 124.206 122.820 -0.132 0.000 1.933 84 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 84 A C 1.553 179.105 177.584 -0.053 0.000 1.175 84 A CA 1.697 53.691 52.037 -0.071 0.000 0.628 84 A CB -0.338 18.637 19.000 -0.043 0.000 0.814 84 A HN 0.155 nan 8.150 nan 0.000 0.444 85 D N -0.683 119.682 120.400 -0.059 0.000 2.117 85 D HA -0.133 4.507 4.640 -0.000 0.000 0.197 85 D C 1.925 178.202 176.300 -0.038 0.000 0.987 85 D CA 1.645 55.625 54.000 -0.034 0.000 0.829 85 D CB -0.233 40.550 40.800 -0.028 0.000 0.961 85 D HN 0.591 nan 8.370 nan 0.000 0.460 86 E N 0.641 120.804 120.200 -0.062 0.000 2.072 86 E HA -0.061 4.289 4.350 -0.000 0.000 0.191 86 E C 1.912 178.487 176.600 -0.041 0.000 0.985 86 E CA 1.260 57.628 56.400 -0.053 0.000 0.801 86 E CB -0.255 29.402 29.700 -0.071 0.000 0.750 86 E HN 0.150 nan 8.360 nan 0.000 0.452 87 A N 0.820 123.611 122.820 -0.048 0.000 1.908 87 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 87 A C 1.868 179.438 177.584 -0.022 0.000 1.181 87 A CA 2.051 54.067 52.037 -0.035 0.000 0.627 87 A CB -0.751 18.227 19.000 -0.038 0.000 0.818 87 A HN 0.277 nan 8.150 nan 0.000 0.445 88 D N -0.151 120.238 120.400 -0.019 0.000 2.117 88 D HA 0.008 4.648 4.640 -0.000 0.000 0.198 88 D C 2.253 178.550 176.300 -0.006 0.000 0.982 88 D CA 1.436 55.431 54.000 -0.008 0.000 0.828 88 D CB -0.457 40.342 40.800 -0.001 0.000 0.967 88 D HN 0.416 nan 8.370 nan 0.000 0.464 89 A N 1.017 123.832 122.820 -0.009 0.000 1.902 89 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 89 A C 2.024 179.604 177.584 -0.007 0.000 1.181 89 A CA 1.504 53.538 52.037 -0.006 0.000 0.623 89 A CB -0.420 18.576 19.000 -0.007 0.000 0.818 89 A HN 0.144 nan 8.150 nan 0.000 0.443 90 K N -0.415 119.978 120.400 -0.011 0.000 2.209 90 K HA 0.005 4.325 4.320 -0.000 0.000 0.204 90 K C 1.909 178.504 176.600 -0.008 0.000 1.048 90 K CA 0.919 57.200 56.287 -0.011 0.000 0.940 90 K CB -0.221 32.270 32.500 -0.014 0.000 0.729 90 K HN 0.453 nan 8.250 nan 0.000 0.451 91 A N 0.312 123.127 122.820 -0.008 0.000 2.208 91 A HA 0.154 4.474 4.320 -0.000 0.000 0.209 91 A C 1.408 178.990 177.584 -0.004 0.000 1.161 91 A CA 0.847 52.880 52.037 -0.006 0.000 0.782 91 A CB -0.286 18.710 19.000 -0.007 0.000 0.816 91 A HN 0.390 nan 8.150 nan 0.000 0.477 92 G N -0.798 108.000 108.800 -0.002 0.000 2.136 92 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.242 92 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.242 92 G C 0.053 174.955 174.900 0.003 0.000 0.989 92 G CA 0.206 45.306 45.100 0.000 0.000 0.682 92 G HN 0.482 nan 8.290 nan 0.000 0.522 93 I N 2.412 122.984 120.570 0.004 0.000 2.379 93 I HA 0.423 4.593 4.170 -0.000 0.000 0.290 93 I C 1.095 177.220 176.117 0.013 0.000 1.063 93 I CA 0.577 61.883 61.300 0.010 0.000 1.351 93 I CB 0.829 38.836 38.000 0.011 0.000 1.410 93 I HN 0.325 nan 8.210 nan 0.000 0.505 94 T N 2.202 116.766 114.554 0.016 0.000 2.907 94 T HA 0.864 5.214 4.350 -0.000 0.000 0.290 94 T C 0.095 174.809 174.700 0.023 0.000 1.066 94 T CA -0.245 61.865 62.100 0.018 0.000 1.012 94 T CB 1.879 70.756 68.868 0.015 0.000 1.184 94 T HN 1.085 nan 8.240 nan 0.000 0.522 95 G N -0.795 108.019 108.800 0.022 0.000 2.829 95 G HA2 0.430 4.390 3.960 -0.000 0.000 0.628 95 G HA3 0.430 4.390 3.960 -0.000 0.000 0.628 95 G C 0.285 175.201 174.900 0.027 0.000 1.412 95 G CA 0.036 45.150 45.100 0.023 0.000 0.864 95 G HN 2.840 nan 8.290 nan 0.000 0.544 96 G N -1.870 106.943 108.800 0.021 0.000 2.712 96 G HA2 0.416 4.376 3.960 -0.000 0.000 0.686 96 G HA3 0.416 4.376 3.960 -0.000 0.000 0.686 96 G C -0.011 174.895 174.900 0.009 0.000 1.181 96 G CA 0.380 45.492 45.100 0.020 0.000 0.762 96 G HN 2.089 nan 8.290 nan 0.000 0.641 97 T N 4.173 118.719 114.554 -0.013 0.000 2.934 97 T HA 0.410 4.760 4.350 -0.000 0.000 0.306 97 T C -1.552 173.171 174.700 0.039 0.000 1.042 97 T CA 0.363 62.454 62.100 -0.016 0.000 1.145 97 T CB 0.674 69.496 68.868 -0.078 0.000 0.982 97 T HN 0.547 nan 8.240 nan 0.000 0.544 98 P HA 0.208 nan 4.420 nan 0.000 0.272 98 P C -0.065 177.290 177.300 0.092 0.000 1.223 98 P CA -0.581 62.565 63.100 0.077 0.000 0.784 98 P CB 0.495 32.249 31.700 0.089 0.000 0.923 99 R N 0.125 120.677 120.500 0.087 0.000 2.560 99 R HA 0.741 5.081 4.340 -0.000 0.000 0.270 99 R C 0.044 176.403 176.300 0.099 0.000 1.074 99 R CA -0.439 55.720 56.100 0.099 0.000 1.140 99 R CB 0.367 30.721 30.300 0.090 0.000 1.073 99 R HN 0.377 nan 8.270 nan 0.000 0.527 100 T N 0.570 115.183 114.554 0.098 0.000 2.645 100 T HA 0.379 4.729 4.350 -0.000 0.000 0.300 100 T C -0.599 174.160 174.700 0.099 0.000 1.210 100 T CA -0.974 61.182 62.100 0.094 0.000 1.034 100 T CB 0.739 69.635 68.868 0.047 0.000 1.537 100 T HN 0.658 nan 8.240 nan 0.000 0.492 101 I N 0.648 121.271 120.570 0.088 0.000 2.696 101 I HA 0.405 4.575 4.170 -0.000 0.000 0.284 101 I C 1.362 177.564 176.117 0.142 0.000 1.129 101 I CA -0.144 61.222 61.300 0.110 0.000 1.410 101 I CB 0.738 38.791 38.000 0.089 0.000 1.399 101 I HN 0.877 nan 8.210 nan 0.000 0.579 102 E N 4.210 124.518 120.200 0.181 0.000 2.107 102 E HA 0.108 4.458 4.350 -0.000 0.000 0.191 102 E C 1.095 177.819 176.600 0.206 0.000 0.982 102 E CA 0.907 57.446 56.400 0.232 0.000 0.809 102 E CB -0.120 29.740 29.700 0.267 0.000 0.756 102 E HN 1.098 nan 8.360 nan 0.000 0.459 103 G N 0.647 109.540 108.800 0.155 0.000 2.877 103 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.279 103 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.279 103 G C -2.095 172.843 174.900 0.064 0.000 1.431 103 G CA -0.115 45.049 45.100 0.107 0.000 0.883 103 G HN 0.266 nan 8.290 nan 0.000 0.547 104 P HA 0.275 nan 4.420 nan 0.000 0.263 104 P C 0.921 178.138 177.300 -0.139 0.000 1.448 104 P CA 0.231 63.308 63.100 -0.038 0.000 0.983 104 P CB 0.015 31.684 31.700 -0.052 0.000 1.481 105 L N -1.516 119.597 121.223 -0.183 0.000 3.122 105 L HA 0.312 4.652 4.340 -0.000 0.000 0.274 105 L C 0.471 177.242 176.870 -0.166 0.000 1.222 105 L CA -0.807 53.835 54.840 -0.329 0.000 1.028 105 L CB -0.186 41.409 42.059 -0.774 0.000 1.386 105 L HN -0.092 nan 8.230 nan 0.000 0.578 106 Y N 1.599 121.646 120.300 -0.422 0.000 2.497 106 Y HA 0.317 4.867 4.550 0.000 0.000 0.334 106 Y C -0.246 175.363 175.900 -0.485 0.000 1.199 106 Y CA -0.057 57.484 58.100 -0.932 0.000 1.425 106 Y CB 0.796 38.722 38.460 -0.891 0.000 1.291 106 Y HN -0.213 nan 8.280 nan 0.000 0.562 107 V N 6.110 125.220 119.914 -1.340 0.000 2.525 107 V HA 0.631 4.751 4.120 -0.000 0.000 0.299 107 V C -0.220 175.224 176.094 -1.083 0.000 1.034 107 V CA -0.920 60.769 62.300 -1.018 0.000 0.863 107 V CB 1.072 32.374 31.823 -0.868 0.000 0.999 107 V HN 1.034 nan 8.190 nan 0.000 0.423 108 A N 3.006 125.419 122.820 -0.677 0.000 2.371 108 A HA 0.718 5.038 4.320 -0.000 0.000 0.257 108 A C 1.225 178.744 177.584 -0.108 0.000 1.089 108 A CA 0.540 52.392 52.037 -0.307 0.000 0.794 108 A CB 0.443 19.422 19.000 -0.034 0.000 1.029 108 A HN 2.254 nan 8.150 nan 0.000 0.488 109 G N -0.470 108.224 108.800 -0.176 0.000 2.159 109 G HA2 0.268 4.228 3.960 -0.000 0.000 0.170 109 G HA3 0.268 4.228 3.960 -0.000 0.000 0.170 109 G C 0.442 174.761 174.900 -0.968 0.000 1.007 109 G CA 0.133 45.047 45.100 -0.310 0.000 0.672 109 G HN 1.993 nan 8.290 nan 0.000 0.507 110 A N 0.439 122.701 122.820 -0.931 0.000 2.425 110 A HA 0.662 4.982 4.320 -0.000 0.000 0.242 110 A C -1.339 175.883 177.584 -0.603 0.000 1.077 110 A CA -0.530 50.853 52.037 -1.090 0.000 0.781 110 A CB -0.099 18.661 19.000 -0.401 0.000 1.020 110 A HN 0.180 nan 8.150 nan 0.000 0.494 111 P HA 0.104 nan 4.420 nan 0.000 0.264 111 P C -0.382 176.829 177.300 -0.148 0.000 1.183 111 P CA 0.345 63.303 63.100 -0.237 0.000 0.763 111 P CB 0.435 32.048 31.700 -0.145 0.000 0.807 112 E N 1.819 121.958 120.200 -0.102 0.000 2.191 112 E HA 0.538 4.888 4.350 -0.000 0.000 0.274 112 E C -0.826 175.762 176.600 -0.020 0.000 0.948 112 E CA -0.608 55.761 56.400 -0.052 0.000 0.802 112 E CB 0.917 30.592 29.700 -0.043 0.000 1.137 112 E HN 0.524 nan 8.360 nan 0.000 0.397 113 S N 1.232 116.934 115.700 0.004 0.000 2.625 113 S HA 0.472 4.942 4.470 -0.000 0.000 0.271 113 S C -1.110 173.525 174.600 0.058 0.000 1.161 113 S CA -0.936 57.285 58.200 0.035 0.000 0.820 113 S CB 1.379 64.608 63.200 0.048 0.000 1.137 113 S HN 0.246 nan 8.310 nan 0.000 0.470 114 V N 1.921 121.882 119.914 0.079 0.000 2.370 114 V HA 0.651 4.771 4.120 -0.000 0.000 0.279 114 V C 1.511 177.684 176.094 0.131 0.000 1.029 114 V CA 0.672 63.027 62.300 0.091 0.000 0.870 114 V CB -0.004 31.863 31.823 0.074 0.000 0.984 114 V HN 1.763 nan 8.190 nan 0.000 0.451 115 G N 4.981 113.869 108.800 0.147 0.000 2.507 115 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.240 115 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.240 115 G C -0.089 174.965 174.900 0.257 0.000 1.119 115 G CA 1.036 46.248 45.100 0.186 0.000 0.664 115 G HN 0.908 nan 8.290 nan 0.000 0.516 116 F N 1.228 121.227 119.950 0.083 0.000 2.591 116 F HA 0.739 5.266 4.527 -0.000 0.000 0.309 116 F C -0.453 175.389 175.800 0.070 0.000 1.098 116 F CA -0.100 57.946 58.000 0.076 0.000 0.937 116 F CB 1.874 40.902 39.000 0.046 0.000 1.250 116 F HN 0.823 nan 8.300 nan 0.000 0.447 117 A N 5.257 127.511 122.820 -0.943 0.000 2.520 117 A HA 0.700 5.020 4.320 -0.000 0.000 0.298 117 A C -1.578 175.453 177.584 -0.922 0.000 1.051 117 A CA -0.902 50.733 52.037 -0.670 0.000 0.690 117 A CB 1.666 20.518 19.000 -0.247 0.000 1.281 117 A HN 0.892 nan 8.150 nan 0.000 0.402 118 R N 2.751 122.987 120.500 -0.441 0.000 2.229 118 R HA 0.513 4.853 4.340 -0.000 0.000 0.328 118 R C 0.364 176.606 176.300 -0.096 0.000 1.009 118 R CA -0.428 55.558 56.100 -0.189 0.000 0.864 118 R CB 0.497 30.824 30.300 0.045 0.000 1.085 118 R HN 0.864 nan 8.270 nan 0.000 0.453 119 M N 1.847 121.404 119.600 -0.071 0.000 2.435 119 M HA -0.000 4.480 4.480 -0.000 0.000 0.265 119 M C 0.294 176.577 176.300 -0.027 0.000 1.104 119 M CA 0.685 55.959 55.300 -0.043 0.000 1.140 119 M CB 0.034 32.620 32.600 -0.022 0.000 1.372 119 M HN 0.589 nan 8.290 nan 0.000 0.456 120 D N 0.157 120.555 120.400 -0.004 0.000 2.268 120 D HA 0.092 4.732 4.640 -0.000 0.000 0.249 120 D C -0.462 175.846 176.300 0.013 0.000 1.008 120 D CA -0.329 53.673 54.000 0.002 0.000 0.939 120 D CB 1.141 41.954 40.800 0.022 0.000 1.170 120 D HN 0.083 nan 8.370 nan 0.000 0.468 121 D N -0.945 119.461 120.400 0.011 0.000 2.349 121 D HA 0.138 4.778 4.640 -0.000 0.000 0.214 121 D C 1.506 177.817 176.300 0.018 0.000 1.063 121 D CA 0.296 54.306 54.000 0.017 0.000 0.847 121 D CB -0.116 40.692 40.800 0.013 0.000 0.933 121 D HN 0.792 nan 8.370 nan 0.000 0.513 122 G N 0.542 109.354 108.800 0.020 0.000 2.179 122 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.260 122 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.260 122 G C 1.174 176.084 174.900 0.017 0.000 0.977 122 G CA 0.846 45.959 45.100 0.022 0.000 0.641 122 G HN 0.674 nan 8.290 nan 0.000 0.533 123 S N -0.533 115.175 115.700 0.012 0.000 2.515 123 S HA 0.122 4.592 4.470 -0.000 0.000 0.231 123 S C 1.277 175.882 174.600 0.009 0.000 0.987 123 S CA 1.396 59.601 58.200 0.008 0.000 0.936 123 S CB 0.031 63.233 63.200 0.003 0.000 0.766 123 S HN 0.606 nan 8.310 nan 0.000 0.528 124 E N 0.710 120.917 120.200 0.013 0.000 2.558 124 E HA 0.275 4.625 4.350 -0.000 0.000 0.205 124 E C 0.731 177.344 176.600 0.021 0.000 1.006 124 E CA -0.128 56.281 56.400 0.015 0.000 0.961 124 E CB 0.397 30.105 29.700 0.014 0.000 1.044 124 E HN 0.420 nan 8.360 nan 0.000 0.465 125 S N 1.427 117.141 115.700 0.023 0.000 2.419 125 S HA -0.118 4.352 4.470 -0.000 0.000 0.235 125 S C 1.073 175.690 174.600 0.028 0.000 1.019 125 S CA 1.052 59.269 58.200 0.028 0.000 0.982 125 S CB -0.009 63.208 63.200 0.028 0.000 0.789 125 S HN 0.275 nan 8.310 nan 0.000 0.490 126 D N 0.839 121.253 120.400 0.023 0.000 2.328 126 D HA 0.067 4.707 4.640 -0.000 0.000 0.221 126 D C 1.189 177.501 176.300 0.020 0.000 1.072 126 D CA 0.358 54.371 54.000 0.021 0.000 0.850 126 D CB 0.190 41.000 40.800 0.018 0.000 0.922 126 D HN 0.625 nan 8.370 nan 0.000 0.516 127 K N -0.951 119.462 120.400 0.021 0.000 2.553 127 K HA 0.277 4.597 4.320 -0.000 0.000 0.205 127 K C -0.181 176.432 176.600 0.021 0.000 1.168 127 K CA -0.249 56.050 56.287 0.019 0.000 1.043 127 K CB 1.406 33.914 32.500 0.014 0.000 0.967 127 K HN -0.081 nan 8.250 nan 0.000 0.585 128 V N 1.189 121.119 119.914 0.027 0.000 3.087 128 V HA 0.286 4.406 4.120 -0.000 0.000 0.306 128 V C -1.705 174.414 176.094 0.041 0.000 1.187 128 V CA -0.811 61.508 62.300 0.030 0.000 0.999 128 V CB 2.264 34.105 31.823 0.029 0.000 1.049 128 V HN 0.191 nan 8.190 nan 0.000 0.431 129 D N 2.580 123.007 120.400 0.044 0.000 2.382 129 D HA 0.286 4.926 4.640 -0.000 0.000 0.245 129 D C 0.139 176.487 176.300 0.080 0.000 1.120 129 D CA 0.358 54.397 54.000 0.064 0.000 0.890 129 D CB 1.362 42.199 40.800 0.060 0.000 1.201 129 D HN 0.621 nan 8.370 nan 0.000 0.433 130 T N 1.778 116.399 114.554 0.111 0.000 2.919 130 T HA 0.314 4.663 4.350 -0.000 0.000 0.302 130 T C 0.005 174.803 174.700 0.163 0.000 1.031 130 T CA -0.238 61.935 62.100 0.121 0.000 1.127 130 T CB 0.445 69.387 68.868 0.123 0.000 0.952 130 T HN 0.139 nan 8.240 nan 0.000 0.540 131 L N 4.313 125.610 121.223 0.124 0.000 2.410 131 L HA 0.656 4.996 4.340 -0.000 0.000 0.270 131 L C -1.276 175.657 176.870 0.106 0.000 0.983 131 L CA -0.520 54.400 54.840 0.134 0.000 0.822 131 L CB 1.314 43.412 42.059 0.064 0.000 1.285 131 L HN 0.616 nan 8.230 nan 0.000 0.409 132 I N 6.005 126.656 120.570 0.136 0.000 2.354 132 I HA 0.420 4.590 4.170 -0.000 0.000 0.292 132 I C -0.546 175.512 176.117 -0.098 0.000 0.989 132 I CA -0.389 60.941 61.300 0.051 0.000 1.188 132 I CB 1.456 39.524 38.000 0.114 0.000 1.342 132 I HN 0.526 nan 8.210 nan 0.000 0.457 133 I N 6.977 127.523 120.570 -0.041 0.000 2.377 133 I HA 0.379 4.549 4.170 -0.000 0.000 0.293 133 I C -0.136 175.914 176.117 -0.111 0.000 0.987 133 I CA -0.348 60.922 61.300 -0.051 0.000 1.185 133 I CB 1.404 39.552 38.000 0.247 0.000 1.341 133 I HN 0.631 nan 8.210 nan 0.000 0.455 134 E N 4.798 124.849 120.200 -0.249 0.000 2.408 134 E HA 0.869 5.218 4.350 -0.000 0.000 0.275 134 E C -1.130 175.198 176.600 -0.453 0.000 0.935 134 E CA -1.017 55.135 56.400 -0.412 0.000 0.775 134 E CB 2.855 32.453 29.700 -0.170 0.000 1.277 134 E HN 0.697 nan 8.360 nan 0.000 0.455 135 G N 0.311 108.653 108.800 -0.763 0.000 2.506 135 G HA2 0.513 4.473 3.960 -0.000 0.000 0.292 135 G HA3 0.513 4.473 3.960 -0.000 0.000 0.292 135 G C -1.186 173.635 174.900 -0.132 0.000 1.425 135 G CA -0.284 44.642 45.100 -0.291 0.000 0.788 135 G HN 0.724 nan 8.290 nan 0.000 0.490 136 T N -2.029 112.538 114.554 0.021 0.000 2.856 136 T HA 0.686 5.036 4.350 -0.000 0.000 0.283 136 T C -0.575 174.175 174.700 0.083 0.000 1.008 136 T CA -0.723 61.416 62.100 0.064 0.000 0.997 136 T CB 1.804 70.681 68.868 0.015 0.000 0.992 136 T HN 0.720 nan 8.240 nan 0.000 0.454 137 V N 3.896 123.864 119.914 0.090 0.000 2.394 137 V HA 0.706 4.826 4.120 -0.000 0.000 0.282 137 V C 0.706 176.769 176.094 -0.051 0.000 1.031 137 V CA -0.477 61.831 62.300 0.014 0.000 0.881 137 V CB 0.941 32.777 31.823 0.021 0.000 0.982 137 V HN 1.290 nan 8.190 nan 0.000 0.451 138 T N 0.172 114.673 114.554 -0.088 0.000 2.865 138 T HA 0.620 4.970 4.350 -0.000 0.000 0.294 138 T C -0.683 173.940 174.700 -0.128 0.000 1.119 138 T CA -0.893 61.153 62.100 -0.090 0.000 1.007 138 T CB 2.097 70.939 68.868 -0.043 0.000 1.225 138 T HN 0.631 nan 8.240 nan 0.000 0.515 139 D N -0.354 120.004 120.400 -0.070 0.000 2.440 139 D HA 0.203 4.843 4.640 -0.000 0.000 0.269 139 D C 1.612 177.937 176.300 0.041 0.000 1.249 139 D CA 0.114 54.134 54.000 0.033 0.000 1.055 139 D CB -0.319 40.603 40.800 0.202 0.000 1.104 139 D HN 0.711 nan 8.370 nan 0.000 0.561 140 T N -3.634 110.965 114.554 0.075 0.000 3.072 140 T HA -0.105 4.245 4.350 -0.000 0.000 0.266 140 T C 0.962 175.681 174.700 0.031 0.000 1.127 140 T CA 1.071 63.197 62.100 0.043 0.000 1.107 140 T CB -0.589 68.307 68.868 0.047 0.000 0.910 140 T HN 0.696 nan 8.240 nan 0.000 0.513 141 E N 0.493 120.715 120.200 0.037 0.000 2.501 141 E HA 0.478 4.828 4.350 -0.000 0.000 0.200 141 E C 1.428 178.039 176.600 0.019 0.000 1.016 141 E CA -0.059 56.357 56.400 0.026 0.000 0.921 141 E CB -0.133 29.585 29.700 0.029 0.000 1.034 141 E HN 0.419 nan 8.360 nan 0.000 0.468 142 G N 1.291 110.099 108.800 0.014 0.000 2.175 142 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.244 142 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.244 142 G C -0.388 174.517 174.900 0.008 0.000 0.982 142 G CA -0.098 45.004 45.100 0.004 0.000 0.641 142 G HN 0.368 nan 8.290 nan 0.000 0.527 143 N N 1.315 120.027 118.700 0.019 0.000 2.475 143 N HA 0.476 5.216 4.740 -0.000 0.000 0.267 143 N C 1.081 176.597 175.510 0.009 0.000 1.169 143 N CA 0.104 53.168 53.050 0.024 0.000 0.947 143 N CB 0.975 39.490 38.487 0.047 0.000 1.061 143 N HN 0.663 nan 8.380 nan 0.000 0.466 144 I N -0.442 120.133 120.570 0.009 0.000 2.754 144 I HA 0.196 4.366 4.170 -0.000 0.000 0.285 144 I C -0.492 175.621 176.117 -0.007 0.000 1.166 144 I CA 0.023 61.322 61.300 -0.000 0.000 1.417 144 I CB 0.424 38.432 38.000 0.014 0.000 1.382 144 I HN 0.425 nan 8.210 nan 0.000 0.588 145 I N 4.897 125.446 120.570 -0.036 0.000 2.382 145 I HA 0.283 4.453 4.170 -0.000 0.000 0.285 145 I C 0.092 176.207 176.117 -0.003 0.000 1.007 145 I CA -0.363 60.906 61.300 -0.051 0.000 1.142 145 I CB 1.409 39.286 38.000 -0.203 0.000 1.289 145 I HN 0.703 nan 8.210 nan 0.000 0.453 146 E N 5.098 125.313 120.200 0.026 0.000 2.331 146 E HA 0.385 4.735 4.350 -0.000 0.000 0.272 146 E C 1.035 177.662 176.600 0.045 0.000 1.036 146 E CA 0.304 56.729 56.400 0.041 0.000 0.864 146 E CB 0.993 30.719 29.700 0.044 0.000 1.035 146 E HN 0.855 nan 8.360 nan 0.000 0.408 147 G N 2.556 111.386 108.800 0.051 0.000 2.148 147 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.254 147 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.254 147 G C 0.289 175.219 174.900 0.049 0.000 0.981 147 G CA 0.090 45.221 45.100 0.052 0.000 0.670 147 G HN 0.836 nan 8.290 nan 0.000 0.528 148 A N -0.106 122.739 122.820 0.041 0.000 2.511 148 A HA 0.529 4.849 4.320 -0.000 0.000 0.242 148 A C 0.679 178.293 177.584 0.049 0.000 1.069 148 A CA 1.023 53.080 52.037 0.033 0.000 0.763 148 A CB 0.306 19.306 19.000 0.000 0.000 1.001 148 A HN 0.702 nan 8.150 nan 0.000 0.498 149 K N 2.779 123.211 120.400 0.054 0.000 2.263 149 K HA 0.446 4.766 4.320 -0.000 0.000 0.282 149 K C -1.277 175.369 176.600 0.076 0.000 1.089 149 K CA -0.296 56.028 56.287 0.063 0.000 0.907 149 K CB 0.498 33.037 32.500 0.064 0.000 1.148 149 K HN 0.400 nan 8.250 nan 0.000 0.470 150 V N 5.397 125.337 119.914 0.044 0.000 2.318 150 V HA 0.185 4.305 4.120 -0.000 0.000 0.271 150 V C -0.420 175.689 176.094 0.026 0.000 1.030 150 V CA -0.609 61.694 62.300 0.006 0.000 0.844 150 V CB 1.015 32.715 31.823 -0.206 0.000 1.015 150 V HN 0.780 nan 8.190 nan 0.000 0.460 151 E N 3.902 124.186 120.200 0.140 0.000 2.151 151 E HA 0.609 4.959 4.350 -0.000 0.000 0.275 151 E C -0.823 175.876 176.600 0.165 0.000 0.936 151 E CA -0.563 55.968 56.400 0.217 0.000 0.777 151 E CB 2.393 32.358 29.700 0.441 0.000 1.108 151 E HN 0.580 nan 8.360 nan 0.000 0.401 152 V N 0.391 120.365 119.914 0.100 0.000 2.735 152 V HA 0.810 4.930 4.120 -0.000 0.000 0.310 152 V C -1.152 175.107 176.094 0.275 0.000 1.061 152 V CA -1.033 61.228 62.300 -0.066 0.000 0.913 152 V CB 0.613 32.223 31.823 -0.354 0.000 1.005 152 V HN 0.816 nan 8.190 nan 0.000 0.428 153 W N 3.647 124.934 121.300 -0.022 0.000 3.217 153 W HA 0.947 5.607 4.660 -0.000 0.000 0.323 153 W C -1.055 175.577 176.519 0.189 0.000 1.216 153 W CA -0.621 56.754 57.345 0.050 0.000 1.194 153 W CB 0.981 30.501 29.460 0.100 0.000 1.397 153 W HN 1.172 nan 8.180 nan 0.000 0.537 154 H N 0.599 119.744 119.070 0.124 0.000 2.932 154 H HA 0.805 5.361 4.556 -0.000 0.000 0.307 154 H C -1.339 173.638 175.328 -0.585 0.000 1.391 154 H CA -0.989 54.937 56.048 -0.202 0.000 1.130 154 H CB 0.693 30.280 29.762 -0.292 0.000 1.836 154 H HN 0.840 nan 8.280 nan 0.000 0.522 155 A N 1.235 123.664 122.820 -0.652 0.000 2.304 155 A HA 0.384 4.704 4.320 -0.000 0.000 0.271 155 A C 0.352 177.806 177.584 -0.215 0.000 1.091 155 A CA -0.176 51.398 52.037 -0.773 0.000 0.812 155 A CB -0.060 18.514 19.000 -0.710 0.000 1.056 155 A HN 0.962 nan 8.150 nan 0.000 0.489 156 N N -0.213 118.359 118.700 -0.213 0.000 2.332 156 N HA 0.039 4.778 4.740 -0.000 0.000 0.282 156 N C 1.064 176.550 175.510 -0.040 0.000 1.288 156 N CA 0.286 53.290 53.050 -0.077 0.000 0.949 156 N CB -0.298 38.146 38.487 -0.071 0.000 1.108 156 N HN 0.621 nan 8.380 nan 0.000 0.542 157 S N -1.422 114.270 115.700 -0.013 0.000 2.507 157 S HA -0.011 4.459 4.470 -0.000 0.000 0.235 157 S C 1.431 176.032 174.600 0.001 0.000 0.988 157 S CA 0.368 58.568 58.200 0.000 0.000 0.944 157 S CB -0.632 62.573 63.200 0.008 0.000 0.762 157 S HN 0.515 nan 8.310 nan 0.000 0.526 158 L N 0.547 121.765 121.223 -0.009 0.000 2.640 158 L HA 0.392 4.732 4.340 -0.000 0.000 0.230 158 L C 1.627 178.502 176.870 0.009 0.000 1.123 158 L CA 0.250 55.092 54.840 0.002 0.000 0.900 158 L CB -0.185 41.872 42.059 -0.003 0.000 1.146 158 L HN 0.543 nan 8.230 nan 0.000 0.484 159 G N 0.660 109.453 108.800 -0.011 0.000 2.137 159 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.237 159 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.237 159 G C -0.158 174.634 174.900 -0.179 0.000 1.002 159 G CA 0.014 45.112 45.100 -0.004 0.000 0.702 159 G HN 0.527 nan 8.290 nan 0.000 0.515 160 N N -0.782 117.820 118.700 -0.163 0.000 2.405 160 N HA 0.657 5.397 4.740 -0.000 0.000 0.299 160 N C -0.744 174.673 175.510 -0.155 0.000 1.075 160 N CA -0.693 52.292 53.050 -0.109 0.000 0.884 160 N CB 1.066 39.535 38.487 -0.030 0.000 1.194 160 N HN 0.212 nan 8.380 nan 0.000 0.491 161 Y N 0.367 120.623 120.300 -0.074 0.000 2.387 161 Y HA 0.259 4.809 4.550 -0.000 0.000 0.330 161 Y C 0.940 176.897 175.900 0.095 0.000 1.133 161 Y CA -0.876 57.239 58.100 0.026 0.000 1.152 161 Y CB 1.270 39.784 38.460 0.090 0.000 1.215 161 Y HN 0.493 nan 8.280 nan 0.000 0.466 162 S N 2.030 117.850 115.700 0.200 0.000 2.576 162 S HA 0.117 4.587 4.470 -0.000 0.000 0.272 162 S C 0.404 175.101 174.600 0.162 0.000 1.352 162 S CA 0.215 58.480 58.200 0.108 0.000 1.021 162 S CB 0.563 63.774 63.200 0.017 0.000 0.887 162 S HN 0.981 nan 8.310 nan 0.000 0.542 163 F N 0.201 120.021 119.950 -0.216 0.000 2.531 163 F HA -0.333 4.194 4.527 -0.000 0.000 0.698 163 F C 0.768 176.280 175.800 -0.479 0.000 0.488 163 F CA 1.888 59.622 58.000 -0.443 0.000 0.830 163 F CB -1.767 36.836 39.000 -0.662 0.000 1.678 163 F HN 0.572 nan 8.300 nan 0.000 0.267 164 F N 1.093 121.051 119.950 0.013 0.000 2.113 164 F HA 0.031 4.558 4.527 -0.000 0.000 0.297 164 F C 1.369 177.111 175.800 -0.096 0.000 1.103 164 F CA 1.388 59.349 58.000 -0.065 0.000 1.248 164 F CB -0.557 38.459 39.000 0.026 0.000 0.999 164 F HN 0.068 nan 8.300 nan 0.000 0.475 165 D N 0.795 121.262 120.400 0.111 0.000 2.393 165 D HA 0.074 4.714 4.640 -0.000 0.000 0.232 165 D C 0.670 176.937 176.300 -0.055 0.000 1.192 165 D CA 0.080 54.095 54.000 0.024 0.000 0.882 165 D CB 0.581 41.409 40.800 0.046 0.000 1.038 165 D HN 0.106 nan 8.370 nan 0.000 0.499 166 K N 1.285 121.627 120.400 -0.096 0.000 2.439 166 K HA -0.080 4.240 4.320 -0.000 0.000 0.197 166 K C 1.785 178.333 176.600 -0.086 0.000 1.041 166 K CA 0.650 56.859 56.287 -0.131 0.000 0.970 166 K CB 0.162 32.570 32.500 -0.154 0.000 0.773 166 K HN 0.423 nan 8.250 nan 0.000 0.479 167 S N 0.286 115.951 115.700 -0.057 0.000 2.481 167 S HA -0.087 4.383 4.470 -0.000 0.000 0.231 167 S C 0.758 175.335 174.600 -0.037 0.000 0.996 167 S CA 0.284 58.458 58.200 -0.042 0.000 0.942 167 S CB 0.022 63.205 63.200 -0.029 0.000 0.768 167 S HN 0.208 nan 8.310 nan 0.000 0.520 168 Q N 1.351 121.127 119.800 -0.040 0.000 2.221 168 Q HA 0.457 4.797 4.340 -0.000 0.000 0.242 168 Q C -0.400 175.575 176.000 -0.042 0.000 0.940 168 Q CA -0.517 55.266 55.803 -0.034 0.000 0.896 168 Q CB 1.299 30.021 28.738 -0.027 0.000 1.226 168 Q HN 0.227 nan 8.270 nan 0.000 0.463 169 S N 1.265 116.949 115.700 -0.027 0.000 2.572 169 S HA -0.011 4.459 4.470 -0.000 0.000 0.279 169 S C -0.792 173.788 174.600 -0.034 0.000 1.341 169 S CA -0.380 57.807 58.200 -0.021 0.000 1.043 169 S CB 0.198 63.400 63.200 0.002 0.000 0.887 169 S HN 0.419 nan 8.310 nan 0.000 0.516 170 D N 1.410 121.783 120.400 -0.045 0.000 2.583 170 D HA 0.058 4.697 4.640 -0.000 0.000 0.232 170 D C 0.270 176.574 176.300 0.006 0.000 1.128 170 D CA 0.636 54.572 54.000 -0.106 0.000 0.859 170 D CB -0.239 40.527 40.800 -0.057 0.000 1.169 170 D HN 0.488 nan 8.370 nan 0.000 0.481 171 F N -0.267 119.674 119.950 -0.015 0.000 3.006 171 F HA -0.279 4.248 4.527 -0.000 0.000 0.289 171 F C 0.746 176.520 175.800 -0.044 0.000 0.772 171 F CA 0.181 58.152 58.000 -0.048 0.000 1.162 171 F CB -2.121 36.838 39.000 -0.068 0.000 1.382 171 F HN 0.379 nan 8.300 nan 0.000 0.406 172 N N 1.211 119.950 118.700 0.064 0.000 2.454 172 N HA 0.337 5.077 4.740 -0.000 0.000 0.260 172 N C 0.757 176.250 175.510 -0.029 0.000 1.218 172 N CA 0.737 53.796 53.050 0.015 0.000 0.904 172 N CB 0.252 38.732 38.487 -0.013 0.000 1.065 172 N HN 0.326 nan 8.380 nan 0.000 0.462 173 L N 0.499 121.669 121.223 -0.088 0.000 3.865 173 L HA -0.324 4.016 4.340 -0.000 0.000 0.408 173 L C -0.511 176.280 176.870 -0.131 0.000 1.209 173 L CA 0.606 55.292 54.840 -0.257 0.000 0.940 173 L CB -1.653 40.080 42.059 -0.543 0.000 1.971 173 L HN 0.631 nan 8.230 nan 0.000 0.899 174 R N 0.630 121.144 120.500 0.024 0.000 2.514 174 R HA 0.735 5.075 4.340 -0.000 0.000 0.296 174 R C -0.373 175.960 176.300 0.055 0.000 1.012 174 R CA -0.922 55.248 56.100 0.117 0.000 0.897 174 R CB 1.987 32.419 30.300 0.219 0.000 1.184 174 R HN 0.012 nan 8.270 nan 0.000 0.440 175 R N 0.980 121.502 120.500 0.037 0.000 2.740 175 R HA 0.467 4.807 4.340 -0.000 0.000 0.273 175 R C -0.999 175.303 176.300 0.005 0.000 0.998 175 R CA -0.831 55.258 56.100 -0.018 0.000 0.900 175 R CB 2.479 32.756 30.300 -0.038 0.000 1.223 175 R HN 0.468 nan 8.270 nan 0.000 0.466 176 T N 2.470 117.011 114.554 -0.021 0.000 2.786 176 T HA 0.598 4.948 4.350 -0.000 0.000 0.283 176 T C 0.190 174.892 174.700 0.004 0.000 0.992 176 T CA -0.431 61.675 62.100 0.010 0.000 0.954 176 T CB 0.799 69.672 68.868 0.009 0.000 0.934 176 T HN 0.303 nan 8.240 nan 0.000 0.440 177 I N 4.005 124.585 120.570 0.016 0.000 2.389 177 I HA 0.386 4.556 4.170 -0.000 0.000 0.288 177 I C -0.349 175.805 176.117 0.062 0.000 0.999 177 I CA -0.870 60.455 61.300 0.043 0.000 1.129 177 I CB 1.517 39.561 38.000 0.073 0.000 1.288 177 I HN 0.344 nan 8.210 nan 0.000 0.444 178 L N 5.635 126.901 121.223 0.071 0.000 2.305 178 L HA 0.329 4.669 4.340 -0.000 0.000 0.281 178 L C 0.790 177.723 176.870 0.105 0.000 1.085 178 L CA -0.624 54.261 54.840 0.075 0.000 0.813 178 L CB 1.055 43.150 42.059 0.060 0.000 1.157 178 L HN 0.648 nan 8.230 nan 0.000 0.436 179 T N -1.489 113.130 114.554 0.109 0.000 2.940 179 T HA 0.142 4.492 4.350 -0.000 0.000 0.309 179 T C -0.043 174.719 174.700 0.103 0.000 1.056 179 T CA -1.000 61.181 62.100 0.136 0.000 1.137 179 T CB 0.817 69.761 68.868 0.128 0.000 0.976 179 T HN 0.643 nan 8.240 nan 0.000 0.547 180 D N 1.301 121.765 120.400 0.107 0.000 2.440 180 D HA 0.057 4.697 4.640 -0.000 0.000 0.269 180 D C 1.471 177.809 176.300 0.064 0.000 1.249 180 D CA -0.851 53.198 54.000 0.082 0.000 1.055 180 D CB -0.110 40.740 40.800 0.085 0.000 1.104 180 D HN 0.296 nan 8.370 nan 0.000 0.561 181 V N -0.185 119.760 119.914 0.052 0.000 2.688 181 V HA -0.197 3.923 4.120 -0.000 0.000 0.256 181 V C 0.807 176.924 176.094 0.039 0.000 1.084 181 V CA 1.866 64.192 62.300 0.042 0.000 1.103 181 V CB -1.125 30.719 31.823 0.035 0.000 0.688 181 V HN 0.481 nan 8.190 nan 0.000 0.480 182 N N -0.015 118.711 118.700 0.042 0.000 2.268 182 N HA 0.316 5.056 4.740 -0.000 0.000 0.204 182 N C 1.110 176.644 175.510 0.040 0.000 1.124 182 N CA 0.567 53.638 53.050 0.036 0.000 0.838 182 N CB 0.632 39.138 38.487 0.032 0.000 0.994 182 N HN 0.521 nan 8.380 nan 0.000 0.489 183 G N 0.943 109.774 108.800 0.051 0.000 2.155 183 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.257 183 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.257 183 G C -0.057 174.903 174.900 0.099 0.000 0.983 183 G CA 0.229 45.365 45.100 0.060 0.000 0.676 183 G HN 0.297 nan 8.290 nan 0.000 0.528 184 K N -0.310 120.149 120.400 0.099 0.000 2.143 184 K HA 0.625 4.945 4.320 -0.000 0.000 0.272 184 K C -0.099 176.615 176.600 0.191 0.000 1.001 184 K CA -0.819 55.529 56.287 0.101 0.000 0.915 184 K CB 0.986 33.513 32.500 0.045 0.000 1.047 184 K HN 0.483 nan 8.250 nan 0.000 0.458 185 Y N -1.679 118.683 120.300 0.104 0.000 2.499 185 Y HA 0.709 5.259 4.550 -0.000 0.000 0.347 185 Y C -1.104 174.874 175.900 0.129 0.000 0.987 185 Y CA -1.309 56.861 58.100 0.116 0.000 1.044 185 Y CB 1.262 39.797 38.460 0.124 0.000 1.245 185 Y HN 0.142 nan 8.280 nan 0.000 0.461 186 V N 2.810 122.801 119.914 0.128 0.000 2.623 186 V HA 0.838 4.958 4.120 -0.000 0.000 0.304 186 V C -0.672 175.442 176.094 0.034 0.000 1.054 186 V CA -0.686 61.657 62.300 0.071 0.000 0.882 186 V CB 1.409 33.380 31.823 0.247 0.000 1.002 186 V HN 1.117 nan 8.190 nan 0.000 0.424 187 A N 4.693 127.534 122.820 0.035 0.000 2.304 187 A HA 0.842 5.162 4.320 -0.000 0.000 0.314 187 A C -1.111 176.435 177.584 -0.063 0.000 1.187 187 A CA -0.521 51.472 52.037 -0.073 0.000 0.810 187 A CB 1.200 20.250 19.000 0.082 0.000 1.183 187 A HN 0.897 nan 8.150 nan 0.000 0.487 188 L N 3.186 124.304 121.223 -0.174 0.000 2.257 188 L HA 0.753 5.093 4.340 -0.000 0.000 0.290 188 L C 0.214 177.087 176.870 0.005 0.000 1.044 188 L CA 0.811 55.643 54.840 -0.013 0.000 0.810 188 L CB 1.026 43.159 42.059 0.125 0.000 1.193 188 L HN 0.818 nan 8.230 nan 0.000 0.425 189 T N 2.030 116.616 114.554 0.055 0.000 2.587 189 T HA 0.695 5.045 4.350 -0.000 0.000 0.282 189 T C -0.754 174.006 174.700 0.100 0.000 1.018 189 T CA 0.280 62.443 62.100 0.103 0.000 1.120 189 T CB 1.117 70.120 68.868 0.225 0.000 1.538 189 T HN 0.747 nan 8.240 nan 0.000 0.480 190 T N 0.400 115.035 114.554 0.135 0.000 2.924 190 T HA 0.650 5.000 4.350 -0.000 0.000 0.291 190 T C -0.112 174.601 174.700 0.021 0.000 1.045 190 T CA -0.988 61.165 62.100 0.088 0.000 1.015 190 T CB 1.071 69.993 68.868 0.090 0.000 1.103 190 T HN 0.466 nan 8.240 nan 0.000 0.496 191 M N 3.534 123.136 119.600 0.003 0.000 2.268 191 M HA 0.234 4.714 4.480 -0.000 0.000 0.349 191 M C -2.088 174.162 176.300 -0.084 0.000 1.485 191 M CA -2.178 53.092 55.300 -0.050 0.000 1.094 191 M CB -0.095 32.501 32.600 -0.005 0.000 1.843 191 M HN 0.541 nan 8.290 nan 0.000 0.460 192 P HA 0.226 nan 4.420 nan 0.000 0.275 192 P C -0.608 176.645 177.300 -0.079 0.000 1.228 192 P CA -0.369 62.636 63.100 -0.159 0.000 0.786 192 P CB 1.472 32.976 31.700 -0.327 0.000 0.927 193 V N 2.287 122.184 119.914 -0.027 0.000 2.732 193 V HA 0.654 4.774 4.120 -0.000 0.000 0.310 193 V C 0.752 176.898 176.094 0.087 0.000 1.053 193 V CA -0.374 61.938 62.300 0.020 0.000 0.957 193 V CB 1.577 33.420 31.823 0.034 0.000 1.018 193 V HN 0.802 nan 8.190 nan 0.000 0.452 194 G N 3.655 112.498 108.800 0.071 0.000 2.683 194 G HA2 0.432 4.392 3.960 -0.000 0.000 0.260 194 G HA3 0.432 4.392 3.960 -0.000 0.000 0.260 194 G C -1.069 173.913 174.900 0.137 0.000 1.238 194 G CA 0.556 45.676 45.100 0.034 0.000 0.934 194 G HN 1.297 nan 8.290 nan 0.000 0.534 195 Y N -3.778 116.526 120.300 0.007 0.000 2.677 195 Y HA 0.650 5.200 4.550 0.000 0.000 0.334 195 Y C 0.089 175.944 175.900 -0.075 0.000 1.196 195 Y CA -1.127 56.966 58.100 -0.012 0.000 1.059 195 Y CB 0.572 39.062 38.460 0.051 0.000 1.315 195 Y HN 0.870 nan 8.280 nan 0.000 0.455 196 G N -0.231 108.610 108.800 0.069 0.000 2.552 196 G HA2 0.513 4.473 3.960 -0.000 0.000 0.324 196 G HA3 0.513 4.473 3.960 -0.000 0.000 0.324 196 G C -0.945 173.955 174.900 0.001 0.000 1.217 196 G CA -0.994 44.047 45.100 -0.098 0.000 0.989 196 G HN 0.968 nan 8.290 nan 0.000 0.490 197 C N 0.402 119.589 119.300 -0.188 0.000 2.727 197 C HA 0.236 4.696 4.460 -0.000 0.000 0.401 197 C C -1.736 173.231 174.990 -0.039 0.000 1.294 197 C CA -0.463 58.487 59.018 -0.113 0.000 2.134 197 C CB 0.184 27.793 27.740 -0.219 0.000 2.724 197 C HN 0.446 nan 8.230 nan 0.000 0.677 198 P HA 0.097 nan 4.420 nan 0.000 0.258 198 P C -1.988 175.308 177.300 -0.008 0.000 1.187 198 P CA -0.354 62.747 63.100 0.000 0.000 0.767 198 P CB -0.024 31.680 31.700 0.007 0.000 0.770 199 P HA -0.129 nan 4.420 nan 0.000 0.220 199 P C 0.751 178.053 177.300 0.003 0.000 1.148 199 P CA 1.406 64.500 63.100 -0.009 0.000 0.803 199 P CB 0.167 31.865 31.700 -0.005 0.000 0.782 200 E N -0.670 119.535 120.200 0.007 0.000 2.463 200 E HA 0.209 4.559 4.350 -0.000 0.000 0.193 200 E C 1.182 177.793 176.600 0.018 0.000 1.041 200 E CA 0.038 56.446 56.400 0.014 0.000 0.879 200 E CB -0.132 29.575 29.700 0.011 0.000 0.997 200 E HN 0.156 nan 8.360 nan 0.000 0.478 201 G N 0.615 109.425 108.800 0.018 0.000 2.543 201 G HA2 0.201 4.161 3.960 -0.000 0.000 0.290 201 G HA3 0.201 4.161 3.960 -0.000 0.000 0.290 201 G C 1.139 176.065 174.900 0.043 0.000 1.310 201 G CA 0.236 45.348 45.100 0.020 0.000 1.025 201 G HN 0.100 nan 8.290 nan 0.000 0.502 202 T N -3.106 111.466 114.554 0.031 0.000 2.896 202 T HA -0.094 4.256 4.350 -0.000 0.000 0.263 202 T C 2.203 177.028 174.700 0.210 0.000 1.050 202 T CA 1.972 64.115 62.100 0.070 0.000 1.140 202 T CB -0.606 68.150 68.868 -0.187 0.000 0.877 202 T HN 0.321 nan 8.240 nan 0.000 0.457 203 T N 1.769 116.407 114.554 0.140 0.000 2.708 203 T HA -0.118 4.232 4.350 -0.000 0.000 0.266 203 T C 2.066 176.837 174.700 0.119 0.000 1.037 203 T CA 1.569 63.774 62.100 0.175 0.000 1.146 203 T CB -0.469 68.489 68.868 0.151 0.000 0.865 203 T HN 0.319 nan 8.240 nan 0.000 0.435 204 Q N 1.189 121.019 119.800 0.050 0.000 2.124 204 Q HA 0.063 4.403 4.340 -0.000 0.000 0.202 204 Q C 2.323 178.349 176.000 0.044 0.000 0.977 204 Q CA 1.635 57.443 55.803 0.008 0.000 0.850 204 Q CB -0.783 27.942 28.738 -0.023 0.000 0.901 204 Q HN 0.523 nan 8.270 nan 0.000 0.429 205 A N 0.079 122.951 122.820 0.087 0.000 1.892 205 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 205 A C 1.983 179.607 177.584 0.067 0.000 1.188 205 A CA 1.698 53.792 52.037 0.096 0.000 0.631 205 A CB -0.908 18.185 19.000 0.155 0.000 0.822 205 A HN 0.467 nan 8.150 nan 0.000 0.447 206 L N -0.343 120.928 121.223 0.080 0.000 2.056 206 L HA -0.030 4.310 4.340 -0.000 0.000 0.207 206 L C 2.286 179.155 176.870 -0.002 0.000 1.078 206 L CA 1.549 56.367 54.840 -0.037 0.000 0.749 206 L CB -0.578 41.422 42.059 -0.097 0.000 0.901 206 L HN 0.401 nan 8.230 nan 0.000 0.433 207 L N -0.218 121.026 121.223 0.035 0.000 2.079 207 L HA -0.251 4.089 4.340 -0.000 0.000 0.210 207 L C 2.332 179.210 176.870 0.013 0.000 1.081 207 L CA 1.219 56.075 54.840 0.027 0.000 0.752 207 L CB -0.890 41.177 42.059 0.012 0.000 0.896 207 L HN 0.375 nan 8.230 nan 0.000 0.433 208 N N 0.100 118.808 118.700 0.013 0.000 2.104 208 N HA -0.171 4.569 4.740 -0.000 0.000 0.190 208 N C 1.733 177.249 175.510 0.010 0.000 1.024 208 N CA 1.133 54.191 53.050 0.014 0.000 0.853 208 N CB -0.220 38.277 38.487 0.017 0.000 1.008 208 N HN 0.238 nan 8.380 nan 0.000 0.424 209 K N 0.769 121.169 120.400 -0.001 0.000 2.209 209 K HA 0.018 4.338 4.320 -0.000 0.000 0.204 209 K C 1.690 178.286 176.600 -0.006 0.000 1.048 209 K CA 0.498 56.779 56.287 -0.010 0.000 0.940 209 K CB -0.252 32.227 32.500 -0.034 0.000 0.729 209 K HN 0.317 nan 8.250 nan 0.000 0.451 210 L N -0.011 121.212 121.223 -0.001 0.000 2.591 210 L HA 0.123 4.463 4.340 -0.000 0.000 0.228 210 L C 0.935 177.818 176.870 0.021 0.000 1.133 210 L CA 0.250 55.095 54.840 0.009 0.000 0.880 210 L CB -0.331 41.737 42.059 0.015 0.000 1.033 210 L HN 0.293 nan 8.230 nan 0.000 0.450 211 G N 1.099 109.913 108.800 0.023 0.000 2.179 211 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.257 211 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.257 211 G C 0.261 175.189 174.900 0.046 0.000 1.010 211 G CA 0.072 45.192 45.100 0.034 0.000 0.736 211 G HN 0.408 nan 8.290 nan 0.000 0.513 212 R N -0.257 120.262 120.500 0.032 0.000 2.664 212 R HA 0.548 4.888 4.340 -0.000 0.000 0.286 212 R C 0.649 176.946 176.300 -0.004 0.000 0.967 212 R CA -0.612 55.492 56.100 0.007 0.000 0.933 212 R CB 0.849 31.144 30.300 -0.008 0.000 1.146 212 R HN 0.664 nan 8.270 nan 0.000 0.468 213 H N -1.215 117.868 119.070 0.021 0.000 2.546 213 H HA 0.364 4.920 4.556 -0.000 0.000 0.365 213 H C 0.609 175.836 175.328 -0.168 0.000 1.220 213 H CA -0.629 55.383 56.048 -0.060 0.000 1.386 213 H CB 0.896 30.636 29.762 -0.037 0.000 1.510 213 H HN 0.727 nan 8.280 nan 0.000 0.591 214 G N 1.273 109.942 108.800 -0.219 0.000 4.222 214 G HA2 0.135 4.095 3.960 -0.000 0.000 0.301 214 G HA3 0.135 4.095 3.960 -0.000 0.000 0.301 214 G C -0.734 173.661 174.900 -0.843 0.000 1.171 214 G CA -0.625 44.000 45.100 -0.791 0.000 0.937 214 G HN 0.709 nan 8.290 nan 0.000 0.557 215 N N 0.401 118.940 118.700 -0.269 0.000 2.456 215 N HA 0.580 5.320 4.740 -0.000 0.000 0.296 215 N C -0.120 175.221 175.510 -0.282 0.000 1.102 215 N CA -0.587 52.173 53.050 -0.482 0.000 0.924 215 N CB 1.454 39.251 38.487 -1.150 0.000 1.186 215 N HN 0.063 nan 8.380 nan 0.000 0.492 216 R N 1.490 121.767 120.500 -0.372 0.000 2.711 216 R HA 0.492 4.832 4.340 -0.000 0.000 0.284 216 R C -2.531 173.625 176.300 -0.240 0.000 0.968 216 R CA -1.803 54.132 56.100 -0.276 0.000 0.924 216 R CB 1.522 31.582 30.300 -0.400 0.000 1.162 216 R HN 0.408 nan 8.270 nan 0.000 0.465 217 P HA -0.012 nan 4.420 nan 0.000 0.274 217 P C -0.383 176.944 177.300 0.045 0.000 1.246 217 P CA -0.351 62.745 63.100 -0.006 0.000 0.795 217 P CB 0.624 32.298 31.700 -0.043 0.000 1.006 218 S N 1.266 116.982 115.700 0.025 0.000 2.558 218 S HA 0.165 4.635 4.470 -0.000 0.000 0.288 218 S C 0.319 174.914 174.600 -0.009 0.000 1.318 218 S CA 0.097 58.290 58.200 -0.012 0.000 1.056 218 S CB -0.623 62.556 63.200 -0.035 0.000 0.853 218 S HN 0.792 nan 8.310 nan 0.000 0.505 219 H N -1.312 117.628 119.070 -0.216 0.000 3.003 219 H HA 0.621 5.177 4.556 0.000 0.000 0.327 219 H C -2.004 172.984 175.328 -0.568 0.000 1.353 219 H CA -1.101 54.698 56.048 -0.416 0.000 1.142 219 H CB 0.770 30.266 29.762 -0.443 0.000 1.864 219 H HN 0.518 nan 8.280 nan 0.000 0.529 220 V N 2.323 121.713 119.914 -0.873 0.000 2.531 220 V HA 0.225 4.345 4.120 -0.000 0.000 0.301 220 V C 0.023 175.709 176.094 -0.681 0.000 1.034 220 V CA -0.704 61.108 62.300 -0.813 0.000 0.865 220 V CB 1.456 32.673 31.823 -1.010 0.000 0.995 220 V HN 0.713 nan 8.190 nan 0.000 0.424 221 H N 3.509 122.187 119.070 -0.654 0.000 2.562 221 H HA 0.461 5.017 4.556 -0.000 0.000 0.352 221 H C -1.403 173.441 175.328 -0.807 0.000 1.125 221 H CA 0.195 55.690 56.048 -0.923 0.000 1.379 221 H CB 1.383 29.819 29.762 -2.209 0.000 1.464 221 H HN 0.532 nan 8.280 nan 0.000 0.563 222 Y N 1.147 121.152 120.300 -0.492 0.000 2.442 222 Y HA 0.229 4.779 4.550 0.000 0.000 0.344 222 Y C -0.730 175.174 175.900 0.008 0.000 0.976 222 Y CA -0.753 57.261 58.100 -0.143 0.000 1.040 222 Y CB 1.183 39.662 38.460 0.032 0.000 1.228 222 Y HN 0.376 nan 8.280 nan 0.000 0.451 223 F N 2.365 122.558 119.950 0.405 0.000 2.458 223 F HA 0.699 5.226 4.527 -0.000 0.000 0.336 223 F C -0.443 175.484 175.800 0.212 0.000 1.114 223 F CA -1.485 56.675 58.000 0.266 0.000 0.987 223 F CB 1.533 40.629 39.000 0.160 0.000 1.130 223 F HN 0.037 nan 8.300 nan 0.000 0.458 224 V N 2.488 122.619 119.914 0.361 0.000 2.531 224 V HA 0.731 4.851 4.120 -0.000 0.000 0.301 224 V C -0.648 175.532 176.094 0.143 0.000 1.034 224 V CA -0.744 61.685 62.300 0.215 0.000 0.865 224 V CB 1.746 33.671 31.823 0.171 0.000 0.995 224 V HN 0.820 nan 8.190 nan 0.000 0.424 225 S N 2.795 118.556 115.700 0.102 0.000 2.588 225 S HA 1.005 5.475 4.470 -0.000 0.000 0.275 225 S C -0.718 173.925 174.600 0.072 0.000 1.130 225 S CA -0.330 57.916 58.200 0.077 0.000 0.855 225 S CB 2.476 65.702 63.200 0.043 0.000 1.116 225 S HN 1.784 nan 8.310 nan 0.000 0.472 226 A N 1.086 123.971 122.820 0.108 0.000 2.589 226 A HA 0.831 5.151 4.320 -0.000 0.000 0.296 226 A C -3.389 174.317 177.584 0.204 0.000 1.062 226 A CA -1.492 50.627 52.037 0.136 0.000 0.686 226 A CB 0.597 19.653 19.000 0.093 0.000 1.282 226 A HN 0.598 nan 8.150 nan 0.000 0.404 227 P HA 0.351 nan 4.420 nan 0.000 0.264 227 P C 1.065 178.444 177.300 0.131 0.000 1.193 227 P CA 2.064 65.233 63.100 0.116 0.000 0.763 227 P CB 0.643 32.391 31.700 0.080 0.000 0.810 228 G N 1.142 109.945 108.800 0.004 0.000 2.176 228 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.253 228 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.253 228 G C -0.358 174.283 174.900 -0.431 0.000 0.979 228 G CA -0.281 44.699 45.100 -0.201 0.000 0.641 228 G HN 0.470 nan 8.290 nan 0.000 0.530 229 Y N 0.104 120.410 120.300 0.009 0.000 2.524 229 Y HA 0.683 5.233 4.550 0.000 0.000 0.344 229 Y C 0.981 176.886 175.900 0.009 0.000 1.012 229 Y CA -1.185 56.922 58.100 0.012 0.000 1.068 229 Y CB 1.110 39.581 38.460 0.019 0.000 1.249 229 Y HN 0.072 nan 8.280 nan 0.000 0.468 230 R N 1.778 122.379 120.500 0.168 0.000 2.401 230 R HA 0.140 4.480 4.340 -0.000 0.000 0.299 230 R C -0.231 176.131 176.300 0.104 0.000 1.064 230 R CA -0.549 55.609 56.100 0.097 0.000 1.000 230 R CB 0.560 30.905 30.300 0.075 0.000 0.973 230 R HN 0.521 nan 8.270 nan 0.000 0.438 231 K N 2.536 122.975 120.400 0.066 0.000 2.485 231 K HA 0.010 4.330 4.320 -0.000 0.000 0.277 231 K C -0.651 176.000 176.600 0.084 0.000 0.990 231 K CA -0.117 56.204 56.287 0.057 0.000 0.994 231 K CB 0.429 32.923 32.500 -0.011 0.000 0.906 231 K HN 0.283 nan 8.250 nan 0.000 0.488 232 L N 3.168 124.468 121.223 0.128 0.000 2.341 232 L HA 0.409 4.749 4.340 -0.000 0.000 0.278 232 L C -1.139 175.897 176.870 0.277 0.000 1.005 232 L CA 0.128 55.066 54.840 0.164 0.000 0.818 232 L CB 2.191 44.335 42.059 0.142 0.000 1.259 232 L HN 0.603 nan 8.230 nan 0.000 0.418 233 T N 3.728 118.449 114.554 0.278 0.000 2.770 233 T HA 0.671 5.021 4.350 -0.000 0.000 0.283 233 T C -0.388 174.446 174.700 0.224 0.000 0.988 233 T CA -0.267 62.056 62.100 0.371 0.000 0.957 233 T CB 1.181 70.284 68.868 0.392 0.000 0.930 233 T HN 0.816 nan 8.240 nan 0.000 0.443 234 T N 2.040 116.708 114.554 0.189 0.000 2.645 234 T HA 0.665 5.015 4.350 -0.000 0.000 0.300 234 T C -2.005 172.708 174.700 0.021 0.000 1.210 234 T CA -0.647 61.522 62.100 0.115 0.000 1.034 234 T CB 1.715 70.675 68.868 0.153 0.000 1.537 234 T HN 0.772 nan 8.240 nan 0.000 0.492 235 Q N 0.275 120.026 119.800 -0.081 0.000 2.648 235 Q HA 0.660 5.000 4.340 -0.000 0.000 0.300 235 Q C -1.736 173.999 176.000 -0.441 0.000 0.954 235 Q CA -1.057 54.582 55.803 -0.273 0.000 0.757 235 Q CB 1.434 29.944 28.738 -0.381 0.000 1.482 235 Q HN 0.635 nan 8.270 nan 0.000 0.437 236 F N -0.374 119.206 119.950 -0.617 0.000 2.492 236 F HA 0.680 5.207 4.527 -0.000 0.000 0.327 236 F C -0.721 174.891 175.800 -0.313 0.000 1.079 236 F CA -0.904 56.736 58.000 -0.600 0.000 0.967 236 F CB 1.353 39.797 39.000 -0.927 0.000 1.169 236 F HN 0.443 nan 8.300 nan 0.000 0.472 237 N N 1.742 120.459 118.700 0.029 0.000 2.485 237 N HA 0.563 5.303 4.740 -0.000 0.000 0.280 237 N C -1.195 174.388 175.510 0.121 0.000 1.205 237 N CA -0.539 52.507 53.050 -0.005 0.000 0.959 237 N CB 2.331 40.720 38.487 -0.164 0.000 1.206 237 N HN 0.596 nan 8.380 nan 0.000 0.545 238 I N 1.059 121.661 120.570 0.054 0.000 2.362 238 I HA 0.117 4.287 4.170 -0.000 0.000 0.289 238 I C 0.286 176.402 176.117 -0.001 0.000 0.994 238 I CA -0.747 60.584 61.300 0.051 0.000 1.158 238 I CB 1.622 39.660 38.000 0.063 0.000 1.315 238 I HN 0.395 nan 8.210 nan 0.000 0.451 239 E N 4.291 124.494 120.200 0.005 0.000 2.481 239 E HA 0.234 4.584 4.350 -0.000 0.000 0.263 239 E C 0.996 177.602 176.600 0.010 0.000 0.992 239 E CA 1.511 57.920 56.400 0.014 0.000 0.938 239 E CB 0.482 30.203 29.700 0.034 0.000 0.933 239 E HN 0.797 nan 8.360 nan 0.000 0.453 240 G N 3.826 112.634 108.800 0.013 0.000 2.201 240 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.212 240 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.212 240 G C -0.059 174.836 174.900 -0.008 0.000 0.994 240 G CA 0.002 45.106 45.100 0.007 0.000 0.644 240 G HN 0.678 nan 8.290 nan 0.000 0.508 241 D N 0.844 121.234 120.400 -0.018 0.000 2.350 241 D HA 0.242 4.882 4.640 -0.000 0.000 0.249 241 D C 1.335 177.604 176.300 -0.051 0.000 1.119 241 D CA 0.098 54.085 54.000 -0.021 0.000 0.886 241 D CB 1.065 41.856 40.800 -0.015 0.000 1.195 241 D HN 0.360 nan 8.370 nan 0.000 0.437 242 E N 2.872 123.016 120.200 -0.094 0.000 2.130 242 E HA -0.263 4.087 4.350 -0.000 0.000 0.196 242 E C 0.400 176.762 176.600 -0.396 0.000 0.998 242 E CA 1.375 57.619 56.400 -0.261 0.000 0.806 242 E CB 0.032 29.504 29.700 -0.379 0.000 0.738 242 E HN 0.585 nan 8.360 nan 0.000 0.459 243 Y N -0.165 120.089 120.300 -0.076 0.000 2.493 243 Y HA 0.091 4.641 4.550 -0.000 0.000 0.275 243 Y C 1.385 177.221 175.900 -0.106 0.000 1.183 243 Y CA -0.318 57.730 58.100 -0.087 0.000 1.258 243 Y CB 0.265 38.652 38.460 -0.121 0.000 1.108 243 Y HN 0.129 nan 8.280 nan 0.000 0.521 244 L N -0.624 120.567 121.223 -0.054 0.000 2.021 244 L HA -0.202 4.138 4.340 -0.000 0.000 0.215 244 L C 0.891 177.487 176.870 -0.456 0.000 1.074 244 L CA 2.172 56.845 54.840 -0.278 0.000 0.760 244 L CB -0.363 41.510 42.059 -0.310 0.000 0.889 244 L HN 0.360 nan 8.230 nan 0.000 0.433 245 W N -1.513 119.804 121.300 0.029 0.000 3.067 245 W HA 0.250 4.910 4.660 0.000 0.000 0.417 245 W C 0.550 177.111 176.519 0.069 0.000 1.029 245 W CA -0.372 56.995 57.345 0.037 0.000 1.992 245 W CB 0.343 29.820 29.460 0.028 0.000 1.122 245 W HN 0.106 nan 8.180 nan 0.000 0.681 246 D N 0.249 120.785 120.400 0.226 0.000 2.837 246 D HA -0.023 4.617 4.640 -0.000 0.000 0.340 246 D C -0.669 175.785 176.300 0.257 0.000 1.451 246 D CA -0.112 54.056 54.000 0.280 0.000 0.798 246 D CB -0.162 40.834 40.800 0.327 0.000 1.169 246 D HN -0.204 nan 8.370 nan 0.000 0.449 247 D N 0.069 120.484 120.400 0.024 0.000 2.417 247 D HA -0.071 4.569 4.640 -0.000 0.000 0.250 247 D C 1.371 177.428 176.300 -0.405 0.000 1.166 247 D CA -0.291 53.631 54.000 -0.131 0.000 0.881 247 D CB 0.303 40.945 40.800 -0.264 0.000 1.164 247 D HN 0.298 nan 8.370 nan 0.000 0.467 248 F N 2.849 122.523 119.950 -0.460 0.000 2.546 248 F HA 0.064 4.591 4.527 -0.000 0.000 0.298 248 F C 1.273 176.541 175.800 -0.886 0.000 1.120 248 F CA 0.764 58.340 58.000 -0.706 0.000 1.456 248 F CB 0.153 38.871 39.000 -0.471 0.000 1.088 248 F HN 0.293 nan 8.300 nan 0.000 0.572 249 A N -0.438 121.589 122.820 -1.322 0.000 2.430 249 A HA 0.327 4.647 4.320 -0.000 0.000 0.243 249 A C 0.430 177.709 177.584 -0.507 0.000 1.254 249 A CA -0.278 51.176 52.037 -0.972 0.000 0.914 249 A CB -1.123 17.388 19.000 -0.815 0.000 0.998 249 A HN 0.481 nan 8.150 nan 0.000 0.515 250 F N -2.844 116.931 119.950 -0.291 0.000 3.091 250 F HA -0.318 4.210 4.527 0.000 0.000 0.288 250 F C 1.429 176.965 175.800 -0.441 0.000 0.907 250 F CA 0.413 58.203 58.000 -0.349 0.000 1.028 250 F CB -1.942 36.793 39.000 -0.441 0.000 1.022 250 F HN 0.300 nan 8.300 nan 0.000 0.665 251 A N -1.703 120.976 122.820 -0.235 0.000 2.115 251 A HA 0.199 4.519 4.320 -0.000 0.000 0.211 251 A C 1.230 178.718 177.584 -0.159 0.000 1.169 251 A CA 0.798 52.731 52.037 -0.174 0.000 0.787 251 A CB -0.066 18.800 19.000 -0.224 0.000 0.858 251 A HN 0.294 nan 8.150 nan 0.000 0.474 252 T N 2.035 116.455 114.554 -0.223 0.000 2.916 252 T HA 0.430 4.780 4.350 -0.000 0.000 0.303 252 T C 0.023 174.665 174.700 -0.097 0.000 1.025 252 T CA 0.345 62.251 62.100 -0.323 0.000 1.142 252 T CB 0.245 68.685 68.868 -0.713 0.000 0.947 252 T HN 0.511 nan 8.240 nan 0.000 0.544 253 R N 1.477 121.965 120.500 -0.020 0.000 2.774 253 R HA 0.365 4.705 4.340 -0.000 0.000 0.272 253 R C -1.454 175.019 176.300 0.289 0.000 1.000 253 R CA -1.245 54.992 56.100 0.229 0.000 0.906 253 R CB 1.111 31.513 30.300 0.170 0.000 1.227 253 R HN 0.437 nan 8.270 nan 0.000 0.468 254 D N 0.618 121.241 120.400 0.373 0.000 2.488 254 D HA 0.183 4.823 4.640 -0.000 0.000 0.238 254 D C 1.323 177.729 176.300 0.177 0.000 1.138 254 D CA 1.972 56.135 54.000 0.271 0.000 0.873 254 D CB 0.987 41.898 40.800 0.185 0.000 1.183 254 D HN 0.806 nan 8.370 nan 0.000 0.458 255 G N 1.510 110.406 108.800 0.159 0.000 2.254 255 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.225 255 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.225 255 G C 0.799 175.804 174.900 0.175 0.000 1.003 255 G CA 0.016 45.195 45.100 0.132 0.000 0.622 255 G HN 0.476 nan 8.290 nan 0.000 0.507 256 L N 1.088 122.414 121.223 0.171 0.000 2.808 256 L HA 0.392 4.732 4.340 -0.000 0.000 0.246 256 L C 0.402 177.340 176.870 0.113 0.000 1.153 256 L CA -0.135 54.817 54.840 0.186 0.000 0.956 256 L CB 1.124 43.243 42.059 0.099 0.000 1.270 256 L HN 0.080 nan 8.230 nan 0.000 0.528 257 V N 1.055 121.029 119.914 0.100 0.000 2.383 257 V HA 0.601 4.721 4.120 -0.000 0.000 0.275 257 V C 0.478 176.613 176.094 0.068 0.000 1.036 257 V CA -0.448 61.885 62.300 0.054 0.000 0.889 257 V CB 1.210 33.069 31.823 0.061 0.000 0.985 257 V HN 0.228 nan 8.190 nan 0.000 0.459 258 A N 3.816 126.649 122.820 0.021 0.000 2.320 258 A HA 0.828 5.148 4.320 -0.000 0.000 0.334 258 A C 0.083 177.640 177.584 -0.045 0.000 1.147 258 A CA -0.525 51.481 52.037 -0.052 0.000 0.820 258 A CB 1.237 20.068 19.000 -0.281 0.000 1.218 258 A HN 0.677 nan 8.150 nan 0.000 0.482 259 T N 1.723 116.254 114.554 -0.038 0.000 2.767 259 T HA 0.553 4.903 4.350 -0.000 0.000 0.284 259 T C 0.176 174.854 174.700 -0.035 0.000 0.973 259 T CA 0.159 62.247 62.100 -0.020 0.000 0.996 259 T CB 1.223 70.092 68.868 0.002 0.000 0.927 259 T HN 1.007 nan 8.240 nan 0.000 0.456 260 A N 3.619 126.423 122.820 -0.026 0.000 2.310 260 A HA 0.543 4.863 4.320 -0.000 0.000 0.300 260 A C 0.953 178.536 177.584 -0.001 0.000 1.269 260 A CA -0.710 51.317 52.037 -0.016 0.000 0.909 260 A CB -0.318 18.678 19.000 -0.005 0.000 1.144 260 A HN 0.847 nan 8.150 nan 0.000 0.540 261 T N 0.328 114.893 114.554 0.018 0.000 2.899 261 T HA 0.428 4.778 4.350 -0.000 0.000 0.284 261 T C -0.429 174.240 174.700 -0.051 0.000 1.004 261 T CA -0.652 61.443 62.100 -0.009 0.000 1.043 261 T CB 1.015 69.880 68.868 -0.005 0.000 1.013 261 T HN 0.501 nan 8.240 nan 0.000 0.518 262 D N 1.418 121.761 120.400 -0.094 0.000 2.256 262 D HA 0.429 5.069 4.640 -0.000 0.000 0.240 262 D C -0.732 175.422 176.300 -0.243 0.000 1.062 262 D CA -0.305 53.607 54.000 -0.146 0.000 0.832 262 D CB 2.048 42.791 40.800 -0.096 0.000 1.135 262 D HN 0.393 nan 8.370 nan 0.000 0.484 263 V N 2.591 122.238 119.914 -0.445 0.000 2.334 263 V HA 0.213 4.333 4.120 -0.000 0.000 0.281 263 V C 1.195 177.054 176.094 -0.393 0.000 1.016 263 V CA -0.407 61.557 62.300 -0.559 0.000 0.832 263 V CB 1.257 32.397 31.823 -1.139 0.000 0.999 263 V HN 0.702 nan 8.190 nan 0.000 0.439 264 T N -0.784 113.650 114.554 -0.200 0.000 2.975 264 T HA 0.113 4.463 4.350 -0.000 0.000 0.257 264 T C 0.414 175.083 174.700 -0.050 0.000 1.003 264 T CA -0.131 61.910 62.100 -0.099 0.000 0.932 264 T CB 0.003 68.830 68.868 -0.068 0.000 1.087 264 T HN 0.538 nan 8.240 nan 0.000 0.512 265 D N 2.079 122.444 120.400 -0.059 0.000 2.434 265 D HA 0.058 4.698 4.640 -0.000 0.000 0.252 265 D C 1.239 177.548 176.300 0.015 0.000 1.185 265 D CA 0.173 54.159 54.000 -0.022 0.000 0.886 265 D CB 0.726 41.508 40.800 -0.030 0.000 1.148 265 D HN 0.265 nan 8.370 nan 0.000 0.483 266 E N 2.726 122.937 120.200 0.018 0.000 2.097 266 E HA -0.281 4.069 4.350 -0.000 0.000 0.196 266 E C 1.832 178.456 176.600 0.041 0.000 1.000 266 E CA 1.299 57.719 56.400 0.032 0.000 0.804 266 E CB -0.072 29.641 29.700 0.021 0.000 0.740 266 E HN 0.671 nan 8.360 nan 0.000 0.454 267 A N 1.226 124.064 122.820 0.030 0.000 1.877 267 A HA -0.233 4.087 4.320 -0.000 0.000 0.216 267 A C 2.062 179.675 177.584 0.048 0.000 1.186 267 A CA 1.749 53.803 52.037 0.030 0.000 0.620 267 A CB -0.401 18.609 19.000 0.017 0.000 0.822 267 A HN 0.145 nan 8.150 nan 0.000 0.443 268 E N 0.264 120.501 120.200 0.061 0.000 2.072 268 E HA -0.113 4.237 4.350 -0.000 0.000 0.191 268 E C 1.694 178.409 176.600 0.191 0.000 0.985 268 E CA 1.261 57.724 56.400 0.104 0.000 0.801 268 E CB -0.405 29.346 29.700 0.085 0.000 0.750 268 E HN 0.629 nan 8.360 nan 0.000 0.452 269 I N 0.282 120.982 120.570 0.217 0.000 2.208 269 I HA -0.301 3.869 4.170 -0.000 0.000 0.245 269 I C 2.315 178.503 176.117 0.118 0.000 1.097 269 I CA 1.169 62.628 61.300 0.266 0.000 1.363 269 I CB -0.370 37.762 38.000 0.220 0.000 1.051 269 I HN 0.205 nan 8.210 nan 0.000 0.413 270 A N 0.469 123.335 122.820 0.076 0.000 1.898 270 A HA -0.214 4.106 4.320 -0.000 0.000 0.216 270 A C 2.426 180.022 177.584 0.019 0.000 1.181 270 A CA 1.389 53.448 52.037 0.037 0.000 0.620 270 A CB -0.603 18.414 19.000 0.028 0.000 0.819 270 A HN 0.310 nan 8.150 nan 0.000 0.442 271 R N -0.768 119.749 120.500 0.029 0.000 2.127 271 R HA -0.118 4.222 4.340 -0.000 0.000 0.238 271 R C 1.481 177.776 176.300 -0.008 0.000 1.134 271 R CA 1.182 57.290 56.100 0.013 0.000 0.975 271 R CB -0.075 30.242 30.300 0.028 0.000 0.865 271 R HN 0.258 nan 8.270 nan 0.000 0.447 272 R N 0.612 121.106 120.500 -0.010 0.000 2.310 272 R HA 0.039 4.379 4.340 -0.000 0.000 0.202 272 R C -0.149 176.090 176.300 -0.102 0.000 0.933 272 R CA 0.275 56.325 56.100 -0.083 0.000 1.054 272 R CB -0.055 30.126 30.300 -0.198 0.000 0.985 272 R HN 0.342 nan 8.270 nan 0.000 0.489 273 E N 0.704 120.869 120.200 -0.059 0.000 2.416 273 E HA -0.203 4.147 4.350 -0.000 0.000 0.249 273 E C -0.639 175.933 176.600 -0.046 0.000 1.124 273 E CA 0.357 56.727 56.400 -0.049 0.000 0.732 273 E CB -1.664 27.998 29.700 -0.063 0.000 1.286 273 E HN 0.260 nan 8.360 nan 0.000 0.394 274 L N 0.192 121.392 121.223 -0.039 0.000 2.298 274 L HA 0.402 4.742 4.340 -0.000 0.000 0.268 274 L C 1.349 178.237 176.870 0.030 0.000 1.010 274 L CA -0.458 54.369 54.840 -0.022 0.000 0.812 274 L CB 0.801 42.813 42.059 -0.077 0.000 1.331 274 L HN 0.090 nan 8.230 nan 0.000 0.450 275 D N -0.761 119.666 120.400 0.046 0.000 2.500 275 D HA 0.074 4.714 4.640 -0.000 0.000 0.217 275 D C -0.207 176.135 176.300 0.070 0.000 1.159 275 D CA -0.067 53.963 54.000 0.051 0.000 0.828 275 D CB 0.851 41.671 40.800 0.035 0.000 1.039 275 D HN 0.579 nan 8.370 nan 0.000 0.512 276 K N 0.017 120.479 120.400 0.104 0.000 2.533 276 K HA 0.546 4.866 4.320 -0.000 0.000 0.272 276 K C -3.197 173.515 176.600 0.187 0.000 0.985 276 K CA -1.611 54.744 56.287 0.113 0.000 0.876 276 K CB 1.776 34.330 32.500 0.090 0.000 1.452 276 K HN -0.342 nan 8.250 nan 0.000 0.439 277 P HA 0.056 nan 4.420 nan 0.000 0.268 277 P C -0.938 176.486 177.300 0.207 0.000 1.208 277 P CA 0.049 63.211 63.100 0.103 0.000 0.777 277 P CB 0.016 31.725 31.700 0.014 0.000 0.875 278 F N -1.329 118.643 119.950 0.036 0.000 2.692 278 F HA 0.704 5.231 4.527 -0.000 0.000 0.320 278 F C -0.680 175.151 175.800 0.052 0.000 1.123 278 F CA -1.435 56.592 58.000 0.046 0.000 0.961 278 F CB 1.154 40.190 39.000 0.060 0.000 1.383 278 F HN -0.102 nan 8.300 nan 0.000 0.483 279 K N 0.882 121.413 120.400 0.218 0.000 2.138 279 K HA 0.305 4.625 4.320 -0.000 0.000 0.263 279 K C -1.469 175.296 176.600 0.275 0.000 0.965 279 K CA -0.478 55.881 56.287 0.119 0.000 0.868 279 K CB 1.312 33.866 32.500 0.090 0.000 1.083 279 K HN 0.836 nan 8.250 nan 0.000 0.443 280 H N 2.726 121.838 119.070 0.069 0.000 2.589 280 H HA 0.456 5.012 4.556 -0.000 0.000 0.351 280 H C -1.136 174.201 175.328 0.014 0.000 1.074 280 H CA -0.617 55.500 56.048 0.114 0.000 1.203 280 H CB 0.997 30.827 29.762 0.114 0.000 1.558 280 H HN 0.482 nan 8.280 nan 0.000 0.522 281 I N 3.876 124.211 120.570 -0.390 0.000 2.465 281 I HA 0.124 4.294 4.170 -0.000 0.000 0.291 281 I C -0.021 175.867 176.117 -0.382 0.000 1.014 281 I CA -0.557 60.547 61.300 -0.326 0.000 1.093 281 I CB 2.191 39.919 38.000 -0.452 0.000 1.267 281 I HN 0.477 nan 8.210 nan 0.000 0.431 282 T N 6.157 120.634 114.554 -0.128 0.000 2.744 282 T HA 0.388 4.738 4.350 -0.000 0.000 0.291 282 T C -0.799 173.909 174.700 0.015 0.000 0.957 282 T CA -0.097 61.988 62.100 -0.024 0.000 1.002 282 T CB 0.475 69.389 68.868 0.076 0.000 0.919 282 T HN 0.281 nan 8.240 nan 0.000 0.468 283 F N 4.880 124.763 119.950 -0.111 0.000 2.810 283 F HA 0.389 4.916 4.527 -0.000 0.000 0.373 283 F C -0.459 175.393 175.800 0.086 0.000 1.174 283 F CA -1.147 56.825 58.000 -0.046 0.000 1.141 283 F CB 0.596 39.565 39.000 -0.051 0.000 1.420 283 F HN 0.366 nan 8.300 nan 0.000 0.518 284 N N 3.363 121.891 118.700 -0.286 0.000 2.513 284 N HA 0.473 5.213 4.740 -0.000 0.000 0.274 284 N C -1.011 174.193 175.510 -0.510 0.000 1.189 284 N CA -0.213 52.688 53.050 -0.247 0.000 0.975 284 N CB 2.275 40.673 38.487 -0.149 0.000 1.157 284 N HN 0.259 nan 8.380 nan 0.000 0.465 285 V N 0.671 120.413 119.914 -0.286 0.000 2.531 285 V HA 0.264 4.384 4.120 -0.000 0.000 0.301 285 V C -0.010 175.991 176.094 -0.155 0.000 1.034 285 V CA -0.790 61.336 62.300 -0.290 0.000 0.865 285 V CB 1.857 33.571 31.823 -0.181 0.000 0.995 285 V HN 0.630 nan 8.190 nan 0.000 0.424 286 E N 4.868 124.986 120.200 -0.137 0.000 2.133 286 E HA 0.607 4.957 4.350 -0.000 0.000 0.274 286 E C -1.485 175.086 176.600 -0.049 0.000 0.930 286 E CA -0.563 55.788 56.400 -0.081 0.000 0.770 286 E CB 1.349 31.014 29.700 -0.058 0.000 1.104 286 E HN 0.614 nan 8.360 nan 0.000 0.403 287 L N 3.862 125.051 121.223 -0.057 0.000 2.334 287 L HA 0.464 4.804 4.340 -0.000 0.000 0.275 287 L C -0.386 176.573 176.870 0.148 0.000 1.036 287 L CA -1.211 53.633 54.840 0.007 0.000 0.807 287 L CB 1.823 43.809 42.059 -0.120 0.000 1.231 287 L HN 0.375 nan 8.230 nan 0.000 0.438 288 V N 2.399 122.426 119.914 0.189 0.000 2.465 288 V HA 0.175 4.295 4.120 -0.000 0.000 0.279 288 V C 0.168 176.401 176.094 0.233 0.000 1.045 288 V CA -0.887 61.521 62.300 0.180 0.000 0.938 288 V CB 1.449 33.328 31.823 0.094 0.000 0.986 288 V HN 0.727 nan 8.190 nan 0.000 0.467 289 K N 3.606 124.078 120.400 0.120 0.000 2.382 289 K HA 0.312 4.632 4.320 -0.000 0.000 0.275 289 K C -0.169 176.368 176.600 -0.106 0.000 1.009 289 K CA -0.389 55.801 56.287 -0.160 0.000 0.970 289 K CB 0.989 33.329 32.500 -0.266 0.000 0.934 289 K HN 0.605 nan 8.250 nan 0.000 0.479 290 E N 0.695 120.801 120.200 -0.157 0.000 2.376 290 E HA 0.142 4.492 4.350 -0.000 0.000 0.266 290 E C -0.663 175.889 176.600 -0.079 0.000 1.009 290 E CA -0.226 56.124 56.400 -0.084 0.000 0.902 290 E CB 1.004 30.656 29.700 -0.081 0.000 0.972 290 E HN 0.657 nan 8.360 nan 0.000 0.439 291 A N 2.891 125.683 122.820 -0.047 0.000 2.413 291 A HA 0.254 4.574 4.320 -0.000 0.000 0.307 291 A C 0.594 178.160 177.584 -0.030 0.000 1.087 291 A CA -0.668 51.345 52.037 -0.040 0.000 0.750 291 A CB 1.486 20.469 19.000 -0.029 0.000 1.296 291 A HN 0.679 nan 8.150 nan 0.000 0.423 292 E N 1.241 121.424 120.200 -0.028 0.000 2.097 292 E HA -0.193 4.157 4.350 -0.000 0.000 0.196 292 E C 1.834 178.423 176.600 -0.018 0.000 1.000 292 E CA 2.492 58.879 56.400 -0.022 0.000 0.804 292 E CB -0.152 29.536 29.700 -0.020 0.000 0.740 292 E HN 0.783 nan 8.360 nan 0.000 0.454 293 A N -0.025 122.785 122.820 -0.016 0.000 2.119 293 A HA 0.311 4.631 4.320 -0.000 0.000 0.216 293 A C 1.256 178.832 177.584 -0.012 0.000 1.152 293 A CA 0.701 52.731 52.037 -0.013 0.000 0.708 293 A CB -0.475 18.518 19.000 -0.012 0.000 0.805 293 A HN 0.296 nan 8.150 nan 0.000 0.460 294 A N 1.182 123.994 122.820 -0.013 0.000 2.440 294 A HA 0.509 4.829 4.320 -0.000 0.000 0.251 294 A C -2.149 175.429 177.584 -0.009 0.000 1.089 294 A CA -1.085 50.946 52.037 -0.009 0.000 0.779 294 A CB -0.447 18.549 19.000 -0.008 0.000 1.022 294 A HN 0.264 nan 8.150 nan 0.000 0.492 295 P HA 0.090 nan 4.420 nan 0.000 0.267 295 P C 0.245 177.541 177.300 -0.008 0.000 1.200 295 P CA -0.034 63.061 63.100 -0.010 0.000 0.772 295 P CB 0.509 32.202 31.700 -0.011 0.000 0.855 296 S N 1.125 116.819 115.700 -0.010 0.000 2.558 296 S HA 0.089 4.559 4.470 -0.000 0.000 0.288 296 S C 1.068 175.664 174.600 -0.006 0.000 1.318 296 S CA 0.301 58.495 58.200 -0.010 0.000 1.056 296 S CB -0.244 62.947 63.200 -0.015 0.000 0.853 296 S HN 0.518 nan 8.310 nan 0.000 0.505 297 S N 2.455 118.153 115.700 -0.003 0.000 2.593 297 S HA 0.344 4.814 4.470 -0.000 0.000 0.236 297 S C -0.130 174.466 174.600 -0.008 0.000 0.991 297 S CA -0.609 57.594 58.200 0.006 0.000 0.963 297 S CB -0.005 63.209 63.200 0.023 0.000 0.865 297 S HN 0.744 nan 8.310 nan 0.000 0.488 298 E N 1.015 121.199 120.200 -0.027 0.000 2.231 298 E HA 0.566 4.916 4.350 -0.000 0.000 0.277 298 E C -1.338 175.232 176.600 -0.050 0.000 0.999 298 E CA -0.652 55.713 56.400 -0.059 0.000 0.827 298 E CB 1.946 31.603 29.700 -0.072 0.000 1.101 298 E HN 0.134 nan 8.360 nan 0.000 0.393 299 V N 3.381 123.255 119.914 -0.068 0.000 2.443 299 V HA 0.144 4.264 4.120 -0.000 0.000 0.293 299 V C -0.533 175.528 176.094 -0.054 0.000 1.021 299 V CA -0.801 61.476 62.300 -0.038 0.000 0.848 299 V CB 1.471 33.291 31.823 -0.004 0.000 0.998 299 V HN 0.660 nan 8.190 nan 0.000 0.424 300 E N 4.609 124.788 120.200 -0.035 0.000 2.324 300 E HA 0.539 4.889 4.350 -0.000 0.000 0.271 300 E C -0.085 176.510 176.600 -0.009 0.000 1.028 300 E CA -0.180 56.202 56.400 -0.030 0.000 0.890 300 E CB 1.105 30.793 29.700 -0.020 0.000 1.004 300 E HN 0.527 nan 8.360 nan 0.000 0.431 301 R N 2.393 122.891 120.500 -0.003 0.000 2.594 301 R HA 0.198 4.538 4.340 -0.000 0.000 0.265 301 R C -1.246 175.072 176.300 0.030 0.000 1.070 301 R CA -0.844 55.270 56.100 0.023 0.000 0.909 301 R CB 1.377 31.702 30.300 0.041 0.000 1.243 301 R HN 0.471 nan 8.270 nan 0.000 0.455 302 R N 3.411 123.934 120.500 0.038 0.000 2.370 302 R HA 0.197 4.537 4.340 -0.000 0.000 0.309 302 R C -0.769 175.567 176.300 0.061 0.000 1.059 302 R CA 0.338 56.462 56.100 0.041 0.000 0.981 302 R CB 0.511 30.833 30.300 0.038 0.000 0.972 302 R HN 0.507 nan 8.270 nan 0.000 0.437 303 R N 2.669 123.206 120.500 0.061 0.000 2.750 303 R HA 0.417 4.757 4.340 -0.000 0.000 0.281 303 R C -0.646 175.653 176.300 -0.001 0.000 0.972 303 R CA -0.838 55.312 56.100 0.083 0.000 0.912 303 R CB 2.043 32.462 30.300 0.199 0.000 1.187 303 R HN 0.704 nan 8.270 nan 0.000 0.464 304 A N 1.371 124.147 122.820 -0.073 0.000 2.507 304 A HA 0.335 4.655 4.320 -0.000 0.000 0.235 304 A C -0.015 177.339 177.584 -0.383 0.000 1.070 304 A CA 0.246 52.119 52.037 -0.273 0.000 0.768 304 A CB 0.166 18.847 19.000 -0.531 0.000 1.011 304 A HN 0.762 nan 8.150 nan 0.000 0.502 305 S N -0.263 115.202 115.700 -0.391 0.000 2.579 305 S HA 0.898 5.368 4.470 -0.000 0.000 0.272 305 S C -0.573 173.871 174.600 -0.261 0.000 1.141 305 S CA -0.015 58.009 58.200 -0.293 0.000 0.843 305 S CB 1.590 64.720 63.200 -0.117 0.000 1.122 305 S HN 2.482 nan 8.310 nan 0.000 0.468 306 A N 0.000 122.771 122.820 -0.082 0.000 2.254 306 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 306 A CA 0.000 52.047 52.037 0.016 0.000 0.836 306 A CB 0.000 18.851 19.000 -0.248 0.000 0.831 306 A HN 0.000 nan 8.150 nan 0.000 0.486