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 2ciq_1_A DATA FIRST_RESID 2 DATA SEQUENCE PIKETDKEVV LTHPADETTS VHILKYGATV YSWKLKSEEQ LWLSTAAKLD DATA SEQUENCE GSKPVRGGIP LVFPVFGKNS TDEHLSKLPQ HGLARNSTWE FLGQTKENPP DATA SEQUENCE TVQFGLKPEI ANPELTKLWP MDYLLILTVE LGSDYLKTAI EVENTSSSKE DATA SEQUENCE LKFNWLFHTY FRIEDIEGTM VSNLAGMKLY DQLLKESYVD KHPVVTFNQE DATA SEQUENCE TDVIYQNVSA ERAIQIVDKG VQIHTLKRYN LPDTVVWNPW IEKSQGMADF DATA SEQUENCE EPKTGYQQMI CIEPGHVHDF ISLAPGKKWN AYQLLCK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.272 177.300 -0.047 0.000 1.155 2 P CA 0.000 63.070 63.100 -0.050 0.000 0.800 2 P CB 0.000 31.676 31.700 -0.040 0.000 0.726 3 I N 0.523 121.073 120.570 -0.033 0.000 2.582 3 I HA 0.699 4.865 4.170 -0.006 0.000 0.292 3 I C -1.441 174.652 176.117 -0.039 0.000 1.066 3 I CA -0.589 60.688 61.300 -0.037 0.000 1.053 3 I CB 2.076 40.077 38.000 0.001 0.000 1.241 3 I HN 0.365 nan 8.210 nan 0.000 0.421 4 K N 7.329 127.683 120.400 -0.077 0.000 2.578 4 K HA 0.355 4.672 4.320 -0.006 0.000 0.250 4 K C -1.475 175.058 176.600 -0.112 0.000 0.955 4 K CA -0.501 55.745 56.287 -0.068 0.000 0.825 4 K CB 1.682 34.146 32.500 -0.060 0.000 1.151 4 K HN 0.788 nan 8.250 nan 0.000 0.432 5 E N 3.311 123.455 120.200 -0.094 0.000 2.166 5 E HA 0.296 4.643 4.350 -0.006 0.000 0.275 5 E C -1.038 175.538 176.600 -0.041 0.000 0.941 5 E CA -0.394 55.925 56.400 -0.136 0.000 0.784 5 E CB 1.696 31.308 29.700 -0.148 0.000 1.115 5 E HN 0.601 nan 8.360 nan 0.000 0.399 6 T N 2.673 117.212 114.554 -0.025 0.000 2.905 6 T HA 0.085 4.431 4.350 -0.006 0.000 0.283 6 T C 0.520 175.244 174.700 0.040 0.000 1.031 6 T CA -0.696 61.415 62.100 0.018 0.000 1.002 6 T CB 1.203 70.089 68.868 0.030 0.000 1.200 6 T HN 0.477 nan 8.240 nan 0.000 0.560 7 D N 0.099 120.530 120.400 0.051 0.000 2.144 7 D HA -0.054 4.582 4.640 -0.006 0.000 0.199 7 D C 1.561 177.912 176.300 0.085 0.000 0.984 7 D CA 1.228 55.269 54.000 0.068 0.000 0.834 7 D CB 0.304 41.137 40.800 0.056 0.000 0.955 7 D HN 0.216 nan 8.370 nan 0.000 0.465 8 K N 0.057 120.503 120.400 0.077 0.000 2.354 8 K HA 0.107 4.424 4.320 -0.006 0.000 0.194 8 K C 0.701 177.372 176.600 0.120 0.000 1.045 8 K CA 0.188 56.530 56.287 0.090 0.000 1.026 8 K CB 1.217 33.750 32.500 0.055 0.000 0.866 8 K HN 0.444 nan 8.250 nan 0.000 0.530 9 E N -1.068 119.196 120.200 0.106 0.000 2.437 9 E HA 0.431 4.778 4.350 -0.006 0.000 0.280 9 E C -1.258 175.358 176.600 0.026 0.000 1.044 9 E CA -0.980 55.495 56.400 0.124 0.000 0.826 9 E CB 1.669 31.495 29.700 0.209 0.000 1.358 9 E HN -0.278 nan 8.360 nan 0.000 0.459 10 V N 0.844 120.763 119.914 0.009 0.000 2.656 10 V HA 0.537 4.653 4.120 -0.006 0.000 0.307 10 V C -0.913 175.106 176.094 -0.125 0.000 1.051 10 V CA -0.765 61.448 62.300 -0.146 0.000 0.893 10 V CB 1.839 33.493 31.823 -0.282 0.000 0.999 10 V HN 0.585 nan 8.190 nan 0.000 0.426 11 V N 5.531 125.327 119.914 -0.195 0.000 2.531 11 V HA 0.520 4.636 4.120 -0.006 0.000 0.301 11 V C -0.493 175.472 176.094 -0.214 0.000 1.034 11 V CA -0.498 61.611 62.300 -0.318 0.000 0.865 11 V CB 1.782 33.339 31.823 -0.443 0.000 0.995 11 V HN 0.638 nan 8.190 nan 0.000 0.424 12 L N 4.521 125.634 121.223 -0.183 0.000 2.317 12 L HA 0.807 5.144 4.340 -0.006 0.000 0.281 12 L C 0.235 177.056 176.870 -0.082 0.000 1.024 12 L CA -0.359 54.421 54.840 -0.100 0.000 0.810 12 L CB 2.092 44.117 42.059 -0.055 0.000 1.240 12 L HN 0.772 nan 8.230 nan 0.000 0.427 13 T N -2.657 111.866 114.554 -0.051 0.000 2.863 13 T HA 0.312 4.658 4.350 -0.006 0.000 0.285 13 T C -0.494 174.214 174.700 0.013 0.000 1.009 13 T CA -0.739 61.357 62.100 -0.006 0.000 0.989 13 T CB 1.844 70.703 68.868 -0.015 0.000 1.004 13 T HN 0.481 nan 8.240 nan 0.000 0.455 14 H N 3.591 122.649 119.070 -0.020 0.000 2.646 14 H HA 0.207 4.759 4.556 -0.007 0.000 0.325 14 H C -1.603 173.714 175.328 -0.018 0.000 1.075 14 H CA -1.908 54.125 56.048 -0.024 0.000 1.421 14 H CB 1.799 31.547 29.762 -0.023 0.000 1.461 14 H HN 0.411 nan 8.280 nan 0.000 0.525 15 P HA -0.094 nan 4.420 nan 0.000 0.220 15 P C 0.868 178.163 177.300 -0.009 0.000 1.148 15 P CA 1.190 64.196 63.100 -0.158 0.000 0.803 15 P CB 0.161 31.730 31.700 -0.218 0.000 0.782 16 A N -1.211 121.704 122.820 0.159 0.000 2.123 16 A HA 0.020 4.337 4.320 -0.006 0.000 0.214 16 A C 0.743 178.413 177.584 0.144 0.000 1.152 16 A CA 0.786 52.936 52.037 0.188 0.000 0.728 16 A CB -0.334 18.816 19.000 0.251 0.000 0.814 16 A HN 0.110 nan 8.150 nan 0.000 0.464 17 D N -1.032 119.470 120.400 0.171 0.000 2.333 17 D HA 0.026 4.662 4.640 -0.006 0.000 0.225 17 D C 0.533 176.883 176.300 0.084 0.000 1.345 17 D CA -0.045 54.008 54.000 0.088 0.000 0.971 17 D CB 0.476 41.305 40.800 0.048 0.000 1.451 17 D HN 0.384 nan 8.370 nan 0.000 0.561 18 E N 1.233 121.465 120.200 0.053 0.000 2.401 18 E HA -0.161 4.185 4.350 -0.006 0.000 0.199 18 E C 0.833 177.455 176.600 0.038 0.000 1.023 18 E CA 1.283 57.707 56.400 0.040 0.000 0.859 18 E CB -0.071 29.642 29.700 0.022 0.000 0.780 18 E HN 0.359 nan 8.360 nan 0.000 0.523 19 T N -2.075 112.498 114.554 0.031 0.000 3.113 19 T HA 0.032 4.378 4.350 -0.006 0.000 0.256 19 T C 0.719 175.431 174.700 0.020 0.000 1.131 19 T CA 0.129 62.240 62.100 0.019 0.000 1.074 19 T CB -0.000 68.869 68.868 0.002 0.000 0.944 19 T HN -0.072 nan 8.240 nan 0.000 0.516 20 T N 3.306 117.885 114.554 0.042 0.000 2.733 20 T HA 0.588 4.934 4.350 -0.006 0.000 0.294 20 T C -0.252 174.514 174.700 0.110 0.000 0.956 20 T CA -0.511 61.627 62.100 0.065 0.000 0.987 20 T CB 0.991 69.887 68.868 0.047 0.000 0.920 20 T HN 0.614 nan 8.240 nan 0.000 0.470 21 S N 1.937 117.723 115.700 0.143 0.000 2.596 21 S HA 0.810 5.276 4.470 -0.006 0.000 0.270 21 S C -1.255 173.463 174.600 0.197 0.000 1.155 21 S CA -0.888 57.382 58.200 0.115 0.000 0.827 21 S CB 1.936 65.177 63.200 0.069 0.000 1.130 21 S HN 0.583 nan 8.310 nan 0.000 0.467 22 V N 1.279 121.227 119.914 0.056 0.000 2.760 22 V HA 0.653 4.769 4.120 -0.006 0.000 0.309 22 V C -2.083 173.928 176.094 -0.139 0.000 1.077 22 V CA -0.417 61.914 62.300 0.051 0.000 0.910 22 V CB 1.926 33.743 31.823 -0.009 0.000 1.008 22 V HN 1.092 nan 8.190 nan 0.000 0.424 23 H N 5.769 124.689 119.070 -0.250 0.000 2.466 23 H HA 0.714 5.266 4.556 -0.007 0.000 0.338 23 H C -0.625 174.489 175.328 -0.357 0.000 1.091 23 H CA -0.283 55.542 56.048 -0.372 0.000 1.207 23 H CB 1.567 30.869 29.762 -0.767 0.000 1.466 23 H HN 0.604 nan 8.280 nan 0.000 0.493 24 I N 3.506 124.053 120.570 -0.038 0.000 2.410 24 I HA 0.133 4.299 4.170 -0.006 0.000 0.286 24 I C -0.815 175.352 176.117 0.084 0.000 1.009 24 I CA -0.758 60.522 61.300 -0.033 0.000 1.111 24 I CB 1.501 39.419 38.000 -0.136 0.000 1.262 24 I HN 0.261 nan 8.210 nan 0.000 0.443 25 L N 7.153 128.477 121.223 0.168 0.000 2.367 25 L HA 0.248 4.584 4.340 -0.006 0.000 0.275 25 L C 1.322 178.206 176.870 0.024 0.000 1.129 25 L CA 0.464 55.399 54.840 0.158 0.000 0.839 25 L CB 0.595 42.749 42.059 0.159 0.000 1.133 25 L HN 0.516 nan 8.230 nan 0.000 0.453 26 K N 3.486 123.970 120.400 0.140 0.000 2.097 26 K HA -0.184 4.133 4.320 -0.006 0.000 0.206 26 K C -0.060 176.670 176.600 0.217 0.000 1.049 26 K CA 1.097 57.512 56.287 0.214 0.000 0.933 26 K CB -0.235 32.463 32.500 0.331 0.000 0.717 26 K HN 0.533 nan 8.250 nan 0.000 0.442 27 Y N 1.489 121.851 120.300 0.102 0.000 2.713 27 Y HA 0.048 4.594 4.550 -0.006 0.000 0.341 27 Y C 1.101 177.040 175.900 0.065 0.000 1.167 27 Y CA 0.755 58.926 58.100 0.117 0.000 1.503 27 Y CB 0.005 38.506 38.460 0.069 0.000 1.199 27 Y HN 0.426 nan 8.280 nan 0.000 0.525 28 G N 3.915 112.574 108.800 -0.235 0.000 2.184 28 G HA2 -0.213 3.743 3.960 -0.006 0.000 0.264 28 G HA3 -0.213 3.743 3.960 -0.006 0.000 0.264 28 G C 0.627 175.164 174.900 -0.606 0.000 0.975 28 G CA 0.278 45.223 45.100 -0.257 0.000 0.642 28 G HN 2.035 nan 8.290 nan 0.000 0.536 29 A N -1.221 121.158 122.820 -0.735 0.000 2.511 29 A HA 0.008 4.324 4.320 -0.006 0.000 0.297 29 A C 0.776 177.953 177.584 -0.679 0.000 1.476 29 A CA 2.034 53.442 52.037 -1.048 0.000 0.757 29 A CB -1.950 16.017 19.000 -1.722 0.000 1.072 29 A HN 1.762 nan 8.150 nan 0.000 0.413 30 T N 1.109 115.455 114.554 -0.347 0.000 2.762 30 T HA 0.426 4.772 4.350 -0.006 0.000 0.303 30 T C 0.469 175.147 174.700 -0.036 0.000 0.977 30 T CA -0.179 61.841 62.100 -0.133 0.000 0.961 30 T CB 0.976 69.838 68.868 -0.009 0.000 0.944 30 T HN 0.604 nan 8.240 nan 0.000 0.481 31 V N 5.428 125.303 119.914 -0.066 0.000 2.509 31 V HA -0.007 4.109 4.120 -0.006 0.000 0.297 31 V C 0.724 176.858 176.094 0.068 0.000 1.014 31 V CA 0.569 62.850 62.300 -0.032 0.000 1.127 31 V CB -0.644 31.146 31.823 -0.055 0.000 0.925 31 V HN 1.000 nan 8.190 nan 0.000 0.480 32 Y N 2.427 122.727 120.300 0.001 0.000 2.471 32 Y HA 0.611 5.157 4.550 -0.007 0.000 0.249 32 Y C 0.573 176.458 175.900 -0.024 0.000 1.116 32 Y CA -0.122 57.960 58.100 -0.031 0.000 1.240 32 Y CB 0.533 38.953 38.460 -0.065 0.000 1.251 32 Y HN 0.486 nan 8.280 nan 0.000 0.527 33 S N 0.181 115.683 115.700 -0.330 0.000 2.546 33 S HA 0.516 4.982 4.470 -0.006 0.000 0.272 33 S C -2.527 172.113 174.600 0.067 0.000 1.140 33 S CA -0.371 57.732 58.200 -0.161 0.000 0.920 33 S CB 1.022 64.008 63.200 -0.356 0.000 1.083 33 S HN 0.397 nan 8.310 nan 0.000 0.476 34 W N 5.754 127.014 121.300 -0.066 0.000 2.802 34 W HA 0.560 5.216 4.660 -0.006 0.000 0.331 34 W C -1.704 174.817 176.519 0.004 0.000 1.021 34 W CA -0.878 56.453 57.345 -0.025 0.000 1.259 34 W CB 0.804 30.254 29.460 -0.017 0.000 1.323 34 W HN 0.623 nan 8.180 nan 0.000 0.432 35 K N 5.637 126.005 120.400 -0.054 0.000 2.206 35 K HA 0.535 4.851 4.320 -0.006 0.000 0.264 35 K C -1.406 175.009 176.600 -0.309 0.000 0.967 35 K CA -1.277 54.877 56.287 -0.222 0.000 0.844 35 K CB 2.371 34.834 32.500 -0.062 0.000 1.099 35 K HN 0.347 nan 8.250 nan 0.000 0.441 36 L N 4.027 124.996 121.223 -0.423 0.000 2.295 36 L HA 0.198 4.534 4.340 -0.006 0.000 0.281 36 L C -0.366 176.407 176.870 -0.161 0.000 1.018 36 L CA 0.134 54.799 54.840 -0.292 0.000 0.841 36 L CB 0.297 42.105 42.059 -0.418 0.000 1.218 36 L HN 0.605 nan 8.230 nan 0.000 0.424 37 K N 3.592 123.939 120.400 -0.087 0.000 3.156 37 K HA -0.260 4.057 4.320 -0.006 0.000 0.266 37 K C 0.743 177.305 176.600 -0.063 0.000 0.966 37 K CA 0.764 57.015 56.287 -0.060 0.000 0.719 37 K CB -1.316 31.150 32.500 -0.057 0.000 1.333 37 K HN 0.834 nan 8.250 nan 0.000 0.468 38 S N -1.800 113.862 115.700 -0.063 0.000 2.154 38 S HA -0.206 4.260 4.470 -0.006 0.000 0.247 38 S C 0.152 174.705 174.600 -0.078 0.000 1.170 38 S CA 1.472 59.639 58.200 -0.055 0.000 1.419 38 S CB -0.508 62.668 63.200 -0.040 0.000 1.768 38 S HN 0.702 nan 8.310 nan 0.000 0.587 39 E N 1.680 121.812 120.200 -0.114 0.000 2.130 39 E HA 0.355 4.701 4.350 -0.006 0.000 0.284 39 E C -0.198 176.299 176.600 -0.172 0.000 1.018 39 E CA -0.305 56.020 56.400 -0.126 0.000 0.817 39 E CB 0.702 30.323 29.700 -0.131 0.000 1.078 39 E HN 0.232 nan 8.360 nan 0.000 0.396 40 E N 3.206 123.335 120.200 -0.117 0.000 2.376 40 E HA -0.060 4.286 4.350 -0.006 0.000 0.266 40 E C 0.103 176.654 176.600 -0.082 0.000 1.009 40 E CA 0.398 56.735 56.400 -0.105 0.000 0.902 40 E CB 0.866 30.531 29.700 -0.058 0.000 0.972 40 E HN 0.473 nan 8.360 nan 0.000 0.439 41 Q N 3.111 122.839 119.800 -0.120 0.000 2.392 41 Q HA 0.250 4.586 4.340 -0.006 0.000 0.219 41 Q C -0.022 176.094 176.000 0.194 0.000 0.895 41 Q CA 0.333 56.145 55.803 0.014 0.000 0.929 41 Q CB 0.350 28.858 28.738 -0.385 0.000 1.077 41 Q HN 0.513 nan 8.270 nan 0.000 0.532 42 L N -0.313 121.002 121.223 0.154 0.000 2.331 42 L HA 0.452 4.788 4.340 -0.006 0.000 0.275 42 L C -0.664 176.326 176.870 0.199 0.000 1.022 42 L CA -1.020 53.927 54.840 0.177 0.000 0.812 42 L CB 1.378 43.529 42.059 0.154 0.000 1.257 42 L HN 0.040 nan 8.230 nan 0.000 0.435 43 W N 3.760 125.109 121.300 0.082 0.000 2.315 43 W HA 0.578 5.234 4.660 -0.007 0.000 0.316 43 W C -1.273 175.195 176.519 -0.084 0.000 1.211 43 W CA -0.360 57.004 57.345 0.032 0.000 1.201 43 W CB 1.151 30.675 29.460 0.107 0.000 1.184 43 W HN 0.257 nan 8.180 nan 0.000 0.544 44 L N 6.084 126.779 121.223 -0.880 0.000 2.438 44 L HA 0.398 4.734 4.340 -0.006 0.000 0.270 44 L C -0.106 175.825 176.870 -1.566 0.000 0.972 44 L CA -0.434 53.847 54.840 -0.932 0.000 0.831 44 L CB 1.813 43.609 42.059 -0.438 0.000 1.273 44 L HN 0.366 nan 8.230 nan 0.000 0.405 45 S N 1.345 116.128 115.700 -1.528 0.000 2.558 45 S HA 0.066 4.532 4.470 -0.006 0.000 0.288 45 S C 1.418 175.644 174.600 -0.624 0.000 1.318 45 S CA 0.401 57.919 58.200 -1.137 0.000 1.056 45 S CB 0.552 63.423 63.200 -0.550 0.000 0.853 45 S HN 0.900 nan 8.310 nan 0.000 0.505 46 T N 2.134 116.420 114.554 -0.447 0.000 3.051 46 T HA 0.098 4.444 4.350 -0.006 0.000 0.269 46 T C 1.106 175.693 174.700 -0.189 0.000 1.127 46 T CA 0.739 62.676 62.100 -0.271 0.000 1.107 46 T CB -0.195 68.563 68.868 -0.183 0.000 0.898 46 T HN 0.699 nan 8.240 nan 0.000 0.517 47 A N 0.512 123.230 122.820 -0.169 0.000 2.500 47 A HA 0.806 5.122 4.320 -0.006 0.000 0.267 47 A C 1.148 178.666 177.584 -0.110 0.000 1.290 47 A CA -0.123 51.853 52.037 -0.101 0.000 0.928 47 A CB -0.418 18.563 19.000 -0.032 0.000 1.066 47 A HN 0.699 nan 8.150 nan 0.000 0.516 48 A N 1.009 123.722 122.820 -0.179 0.000 2.498 48 A HA 0.442 4.758 4.320 -0.006 0.000 0.239 48 A C 0.094 177.589 177.584 -0.149 0.000 1.068 48 A CA 0.044 51.982 52.037 -0.165 0.000 0.766 48 A CB 0.212 19.067 19.000 -0.242 0.000 1.003 48 A HN 0.223 nan 8.150 nan 0.000 0.497 49 K N 2.434 122.765 120.400 -0.115 0.000 2.258 49 K HA 0.337 4.654 4.320 -0.006 0.000 0.284 49 K C 0.027 176.522 176.600 -0.175 0.000 1.051 49 K CA -0.024 56.184 56.287 -0.132 0.000 0.923 49 K CB 1.181 33.618 32.500 -0.105 0.000 1.046 49 K HN 0.657 nan 8.250 nan 0.000 0.474 50 L N 1.979 123.071 121.223 -0.218 0.000 2.857 50 L HA 0.042 4.378 4.340 -0.006 0.000 0.249 50 L C 0.678 177.412 176.870 -0.227 0.000 1.172 50 L CA 0.073 54.756 54.840 -0.262 0.000 0.980 50 L CB 0.171 41.992 42.059 -0.396 0.000 1.299 50 L HN 0.549 nan 8.230 nan 0.000 0.535 51 D N -0.785 119.474 120.400 -0.236 0.000 2.340 51 D HA 0.078 4.714 4.640 -0.006 0.000 0.217 51 D C 1.382 177.476 176.300 -0.343 0.000 1.081 51 D CA 0.548 54.415 54.000 -0.221 0.000 0.842 51 D CB 0.530 41.236 40.800 -0.158 0.000 0.934 51 D HN 0.153 nan 8.370 nan 0.000 0.511 52 G N 0.602 108.999 108.800 -0.671 0.000 2.159 52 G HA2 -0.371 3.585 3.960 -0.006 0.000 0.256 52 G HA3 -0.371 3.585 3.960 -0.006 0.000 0.256 52 G C 1.186 175.622 174.900 -0.773 0.000 0.977 52 G CA 0.856 45.153 45.100 -1.339 0.000 0.652 52 G HN 0.619 nan 8.290 nan 0.000 0.531 53 S N -0.419 115.038 115.700 -0.405 0.000 2.428 53 S HA 0.278 4.744 4.470 -0.006 0.000 0.230 53 S C 0.865 175.421 174.600 -0.073 0.000 1.014 53 S CA 1.580 59.676 58.200 -0.173 0.000 0.957 53 S CB 0.004 63.137 63.200 -0.112 0.000 0.784 53 S HN 1.501 nan 8.310 nan 0.000 0.499 54 K N -0.880 119.483 120.400 -0.063 0.000 2.642 54 K HA 0.547 4.863 4.320 -0.006 0.000 0.290 54 K C -3.712 173.022 176.600 0.223 0.000 1.006 54 K CA -2.168 54.183 56.287 0.106 0.000 0.869 54 K CB 0.038 32.577 32.500 0.065 0.000 1.499 54 K HN -0.203 nan 8.250 nan 0.000 0.403 55 P HA -0.015 nan 4.420 nan 0.000 0.268 55 P C -0.608 176.788 177.300 0.161 0.000 1.208 55 P CA -0.498 62.756 63.100 0.258 0.000 0.777 55 P CB 0.428 32.208 31.700 0.134 0.000 0.875 56 V N 3.294 123.289 119.914 0.134 0.000 2.521 56 V HA 0.085 4.201 4.120 -0.006 0.000 0.286 56 V C 1.054 177.137 176.094 -0.018 0.000 1.034 56 V CA 0.161 62.478 62.300 0.029 0.000 1.045 56 V CB 0.131 31.962 31.823 0.012 0.000 0.974 56 V HN 0.397 nan 8.190 nan 0.000 0.480 57 R N 3.870 124.341 120.500 -0.048 0.000 2.891 57 R HA 0.550 4.886 4.340 -0.006 0.000 0.248 57 R C 0.255 176.363 176.300 -0.320 0.000 1.439 57 R CA 0.903 56.983 56.100 -0.034 0.000 1.288 57 R CB -0.200 30.170 30.300 0.117 0.000 1.212 57 R HN 1.091 nan 8.270 nan 0.000 0.605 58 G N 0.167 108.539 108.800 -0.712 0.000 2.359 58 G HA2 0.357 4.313 3.960 -0.006 0.000 0.303 58 G HA3 0.357 4.313 3.960 -0.006 0.000 0.303 58 G C 0.147 174.803 174.900 -0.407 0.000 1.293 58 G CA -0.327 44.172 45.100 -1.002 0.000 0.964 58 G HN 0.910 nan 8.290 nan 0.000 0.531 59 G N -0.845 107.889 108.800 -0.111 0.000 2.556 59 G HA2 -0.024 3.932 3.960 -0.006 0.000 0.283 59 G HA3 -0.024 3.932 3.960 -0.006 0.000 0.283 59 G C 0.315 175.347 174.900 0.220 0.000 1.177 59 G CA 0.711 45.862 45.100 0.086 0.000 0.978 59 G HN 1.715 nan 8.290 nan 0.000 0.554 60 I N 1.970 122.640 120.570 0.167 0.000 2.833 60 I HA 0.295 4.461 4.170 -0.006 0.000 0.286 60 I C -2.516 173.706 176.117 0.175 0.000 1.287 60 I CA -1.586 59.837 61.300 0.206 0.000 1.046 60 I CB 1.814 39.889 38.000 0.126 0.000 1.612 60 I HN 0.094 nan 8.210 nan 0.000 0.585 61 P HA 0.116 nan 4.420 nan 0.000 0.267 61 P C -0.559 176.774 177.300 0.054 0.000 1.200 61 P CA 0.168 63.311 63.100 0.072 0.000 0.772 61 P CB 0.637 32.344 31.700 0.011 0.000 0.855 62 L N 2.401 123.600 121.223 -0.039 0.000 2.289 62 L HA 0.401 4.738 4.340 -0.006 0.000 0.285 62 L C -0.232 176.468 176.870 -0.284 0.000 1.049 62 L CA -0.946 53.786 54.840 -0.181 0.000 0.804 62 L CB 1.370 43.378 42.059 -0.086 0.000 1.195 62 L HN 0.058 nan 8.230 nan 0.000 0.428 63 V N 4.589 124.168 119.914 -0.559 0.000 2.328 63 V HA 0.488 4.604 4.120 -0.006 0.000 0.278 63 V C -0.656 175.189 176.094 -0.414 0.000 1.021 63 V CA -0.416 61.658 62.300 -0.377 0.000 0.838 63 V CB 1.052 32.713 31.823 -0.271 0.000 0.999 63 V HN 0.558 nan 8.190 nan 0.000 0.447 64 F N 7.900 127.646 119.950 -0.340 0.000 2.690 64 F HA 0.596 5.119 4.527 -0.007 0.000 0.311 64 F C -2.599 173.039 175.800 -0.271 0.000 1.111 64 F CA -1.264 56.601 58.000 -0.224 0.000 1.003 64 F CB 2.821 41.775 39.000 -0.076 0.000 1.283 64 F HN 0.344 nan 8.300 nan 0.000 0.442 65 P HA 0.139 nan 4.420 nan 0.000 0.266 65 P C -0.861 176.131 177.300 -0.513 0.000 1.381 65 P CA 0.256 62.527 63.100 -1.381 0.000 0.940 65 P CB 1.226 31.670 31.700 -2.094 0.000 1.435 66 V N 0.657 120.369 119.914 -0.338 0.000 2.638 66 V HA 0.532 4.648 4.120 -0.006 0.000 0.306 66 V C -1.457 174.647 176.094 0.016 0.000 1.052 66 V CA -1.324 60.926 62.300 -0.085 0.000 0.885 66 V CB 2.110 33.861 31.823 -0.120 0.000 0.999 66 V HN -0.107 nan 8.190 nan 0.000 0.424 67 F N 7.398 127.311 119.950 -0.063 0.000 2.410 67 F HA 0.755 5.278 4.527 -0.007 0.000 0.348 67 F C 0.772 176.608 175.800 0.060 0.000 1.106 67 F CA 1.168 59.180 58.000 0.020 0.000 1.163 67 F CB 0.885 39.838 39.000 -0.078 0.000 1.129 67 F HN 1.249 nan 8.300 nan 0.000 0.516 68 G N 4.576 112.983 108.800 -0.653 0.000 2.598 68 G HA2 -0.251 3.705 3.960 -0.006 0.000 0.244 68 G HA3 -0.251 3.705 3.960 -0.006 0.000 0.244 68 G C -1.184 173.486 174.900 -0.383 0.000 1.302 68 G CA -0.120 44.571 45.100 -0.681 0.000 0.903 68 G HN 0.905 nan 8.290 nan 0.000 0.575 69 K N 0.650 120.884 120.400 -0.278 0.000 2.265 69 K HA 0.479 4.795 4.320 -0.006 0.000 0.267 69 K C 0.195 176.740 176.600 -0.092 0.000 0.994 69 K CA -0.594 55.589 56.287 -0.174 0.000 0.860 69 K CB 0.785 33.190 32.500 -0.159 0.000 1.099 69 K HN 0.716 nan 8.250 nan 0.000 0.448 70 N N 2.456 121.123 118.700 -0.054 0.000 2.498 70 N HA 0.061 4.797 4.740 -0.006 0.000 0.287 70 N C -0.358 175.143 175.510 -0.015 0.000 1.097 70 N CA 0.110 53.160 53.050 0.001 0.000 0.973 70 N CB 1.732 40.248 38.487 0.048 0.000 1.153 70 N HN 0.626 nan 8.380 nan 0.000 0.472 71 S N 1.150 116.849 115.700 -0.003 0.000 2.575 71 S HA -0.003 4.463 4.470 -0.006 0.000 0.230 71 S C 1.290 175.882 174.600 -0.012 0.000 1.062 71 S CA 0.820 59.013 58.200 -0.013 0.000 0.913 71 S CB -0.074 63.119 63.200 -0.012 0.000 0.837 71 S HN 0.784 nan 8.310 nan 0.000 0.487 72 T N -1.681 112.872 114.554 -0.002 0.000 2.985 72 T HA 0.254 4.600 4.350 -0.006 0.000 0.254 72 T C 0.261 174.946 174.700 -0.025 0.000 1.021 72 T CA -0.251 61.843 62.100 -0.010 0.000 0.957 72 T CB -0.103 68.767 68.868 0.003 0.000 1.047 72 T HN 0.291 nan 8.240 nan 0.000 0.511 73 D N 1.470 121.850 120.400 -0.033 0.000 2.264 73 D HA 0.113 4.749 4.640 -0.006 0.000 0.250 73 D C 0.989 177.249 176.300 -0.066 0.000 1.113 73 D CA -0.050 53.911 54.000 -0.064 0.000 0.871 73 D CB 1.919 42.644 40.800 -0.126 0.000 1.167 73 D HN 0.100 nan 8.370 nan 0.000 0.447 74 E N 3.109 123.246 120.200 -0.105 0.000 2.097 74 E HA -0.252 4.094 4.350 -0.006 0.000 0.196 74 E C 0.897 177.333 176.600 -0.274 0.000 1.000 74 E CA 2.005 58.269 56.400 -0.227 0.000 0.804 74 E CB -0.020 29.466 29.700 -0.357 0.000 0.740 74 E HN 0.671 nan 8.360 nan 0.000 0.454 75 H N -1.195 117.901 119.070 0.044 0.000 2.406 75 H HA 0.267 4.813 4.556 -0.018 0.000 0.304 75 H C 1.978 177.396 175.328 0.149 0.000 1.042 75 H CA 0.892 57.021 56.048 0.135 0.000 1.360 75 H CB 0.025 29.910 29.762 0.205 0.000 1.448 75 H HN 0.039 nan 8.280 nan 0.000 0.553 76 L N 0.809 122.138 121.223 0.177 0.000 2.191 76 L HA -0.163 4.173 4.340 -0.006 0.000 0.212 76 L C 2.294 179.137 176.870 -0.044 0.000 1.103 76 L CA 1.333 56.148 54.840 -0.043 0.000 0.769 76 L CB -0.441 41.528 42.059 -0.149 0.000 0.908 76 L HN 0.368 nan 8.230 nan 0.000 0.438 77 S N -0.509 115.181 115.700 -0.017 0.000 2.474 77 S HA -0.142 4.324 4.470 -0.006 0.000 0.235 77 S C 1.739 176.326 174.600 -0.020 0.000 0.997 77 S CA 0.640 58.824 58.200 -0.026 0.000 0.949 77 S CB -0.254 62.928 63.200 -0.029 0.000 0.766 77 S HN 0.446 nan 8.310 nan 0.000 0.517 78 K N 0.399 120.803 120.400 0.007 0.000 2.366 78 K HA 0.254 4.570 4.320 -0.006 0.000 0.198 78 K C 0.310 176.915 176.600 0.008 0.000 1.044 78 K CA 0.171 56.471 56.287 0.021 0.000 0.973 78 K CB -0.182 32.359 32.500 0.069 0.000 0.767 78 K HN 0.411 nan 8.250 nan 0.000 0.475 79 L N 2.515 123.722 121.223 -0.027 0.000 2.421 79 L HA 0.228 4.565 4.340 -0.006 0.000 0.263 79 L C -2.025 174.802 176.870 -0.071 0.000 1.122 79 L CA -2.351 52.455 54.840 -0.057 0.000 0.804 79 L CB 0.270 42.241 42.059 -0.146 0.000 1.150 79 L HN -0.085 nan 8.230 nan 0.000 0.457 80 P HA -0.009 nan 4.420 nan 0.000 0.274 80 P C -1.011 176.211 177.300 -0.129 0.000 1.256 80 P CA -0.569 62.485 63.100 -0.077 0.000 0.795 80 P CB 0.444 32.118 31.700 -0.044 0.000 1.038 81 Q N 0.441 120.129 119.800 -0.187 0.000 2.283 81 Q HA -0.142 4.194 4.340 -0.006 0.000 0.301 81 Q C -0.057 175.769 176.000 -0.290 0.000 1.063 81 Q CA 0.730 56.324 55.803 -0.350 0.000 0.952 81 Q CB -0.248 28.199 28.738 -0.485 0.000 1.166 81 Q HN 0.510 nan 8.270 nan 0.000 0.381 82 H N 0.563 119.506 119.070 -0.212 0.000 3.237 82 H HA -0.226 4.326 4.556 -0.007 0.000 0.231 82 H C 0.676 175.914 175.328 -0.151 0.000 1.148 82 H CA 1.153 57.092 56.048 -0.182 0.000 1.155 82 H CB -1.812 27.865 29.762 -0.141 0.000 1.210 82 H HN 1.064 nan 8.280 nan 0.000 0.317 83 G N -0.268 108.488 108.800 -0.074 0.000 2.527 83 G HA2 -0.077 3.879 3.960 -0.006 0.000 0.227 83 G HA3 -0.077 3.879 3.960 -0.006 0.000 0.227 83 G C 0.583 175.437 174.900 -0.077 0.000 1.291 83 G CA 0.884 45.892 45.100 -0.153 0.000 0.904 83 G HN 0.845 nan 8.290 nan 0.000 0.577 84 L N -3.232 117.954 121.223 -0.062 0.000 2.920 84 L HA 0.833 5.169 4.340 -0.006 0.000 0.257 84 L C 2.549 179.488 176.870 0.115 0.000 1.150 84 L CA 1.671 56.532 54.840 0.036 0.000 0.959 84 L CB -0.469 41.630 42.059 0.066 0.000 1.321 84 L HN 1.558 nan 8.230 nan 0.000 0.555 85 A N 2.087 125.015 122.820 0.180 0.000 1.933 85 A HA -0.153 4.163 4.320 -0.006 0.000 0.218 85 A C 2.430 180.191 177.584 0.295 0.000 1.175 85 A CA 1.806 54.045 52.037 0.336 0.000 0.628 85 A CB -0.507 18.757 19.000 0.440 0.000 0.814 85 A HN 0.644 nan 8.150 nan 0.000 0.444 86 R N 0.288 120.845 120.500 0.096 0.000 2.299 86 R HA 0.039 4.376 4.340 -0.006 0.000 0.197 86 R C 0.422 176.594 176.300 -0.212 0.000 0.971 86 R CA 1.137 57.217 56.100 -0.033 0.000 1.030 86 R CB -0.496 29.794 30.300 -0.018 0.000 0.932 86 R HN 0.749 nan 8.270 nan 0.000 0.477 87 N N 0.093 118.710 118.700 -0.138 0.000 2.351 87 N HA 0.120 4.856 4.740 -0.006 0.000 0.254 87 N C -0.969 174.477 175.510 -0.107 0.000 1.241 87 N CA -0.431 52.511 53.050 -0.180 0.000 0.883 87 N CB 1.021 39.569 38.487 0.101 0.000 1.202 87 N HN -0.076 nan 8.380 nan 0.000 0.512 88 S N 0.309 115.935 115.700 -0.124 0.000 2.532 88 S HA 0.352 4.819 4.470 -0.006 0.000 0.301 88 S C -0.230 174.437 174.600 0.112 0.000 1.083 88 S CA -0.407 57.825 58.200 0.054 0.000 1.025 88 S CB 2.102 65.346 63.200 0.074 0.000 1.056 88 S HN 0.079 nan 8.310 nan 0.000 0.494 89 T N 3.147 117.833 114.554 0.221 0.000 2.729 89 T HA 0.232 4.579 4.350 -0.006 0.000 0.296 89 T C -0.516 174.402 174.700 0.363 0.000 0.928 89 T CA -0.186 62.111 62.100 0.328 0.000 1.045 89 T CB -0.079 68.981 68.868 0.320 0.000 0.902 89 T HN 0.416 nan 8.240 nan 0.000 0.500 90 W N 2.104 123.499 121.300 0.158 0.000 2.215 90 W HA 0.353 5.012 4.660 -0.003 0.000 0.342 90 W C 0.846 177.545 176.519 0.300 0.000 1.237 90 W CA -1.123 56.358 57.345 0.226 0.000 1.283 90 W CB 0.344 29.957 29.460 0.256 0.000 1.131 90 W HN 0.564 nan 8.180 nan 0.000 0.606 91 E N 2.170 122.665 120.200 0.492 0.000 2.200 91 E HA 0.154 4.500 4.350 -0.006 0.000 0.283 91 E C -1.067 175.777 176.600 0.408 0.000 1.015 91 E CA -0.801 55.816 56.400 0.361 0.000 0.819 91 E CB 0.473 30.287 29.700 0.189 0.000 1.081 91 E HN 0.248 nan 8.360 nan 0.000 0.397 92 F N 6.077 126.110 119.950 0.138 0.000 2.502 92 F HA 0.129 4.652 4.527 -0.007 0.000 0.371 92 F C 0.090 175.797 175.800 -0.154 0.000 1.083 92 F CA -0.284 57.590 58.000 -0.211 0.000 1.174 92 F CB 0.399 39.285 39.000 -0.190 0.000 1.096 92 F HN 0.591 nan 8.300 nan 0.000 0.545 93 L N 5.432 126.294 121.223 -0.603 0.000 2.529 93 L HA 0.346 4.682 4.340 -0.006 0.000 0.223 93 L C 1.171 177.562 176.870 -0.798 0.000 1.113 93 L CA 0.479 55.013 54.840 -0.510 0.000 0.861 93 L CB -0.945 40.974 42.059 -0.233 0.000 1.012 93 L HN 0.934 nan 8.230 nan 0.000 0.461 94 G N 0.463 108.311 108.800 -1.587 0.000 2.408 94 G HA2 -0.095 3.862 3.960 -0.006 0.000 0.682 94 G HA3 -0.095 3.862 3.960 -0.006 0.000 0.682 94 G C -0.992 173.609 174.900 -0.498 0.000 1.303 94 G CA -0.581 43.783 45.100 -1.227 0.000 0.966 94 G HN 0.226 nan 8.290 nan 0.000 0.560 95 Q N -1.394 118.320 119.800 -0.143 0.000 2.259 95 Q HA 0.672 5.008 4.340 -0.006 0.000 0.249 95 Q C 0.901 176.871 176.000 -0.050 0.000 0.914 95 Q CA 0.183 55.983 55.803 -0.004 0.000 0.904 95 Q CB 1.488 30.259 28.738 0.056 0.000 1.213 95 Q HN 1.120 nan 8.270 nan 0.000 0.428 96 T N -1.081 113.457 114.554 -0.026 0.000 2.985 96 T HA 0.331 4.677 4.350 -0.006 0.000 0.254 96 T C 0.156 174.844 174.700 -0.020 0.000 1.021 96 T CA -0.158 61.924 62.100 -0.030 0.000 0.957 96 T CB 0.369 69.221 68.868 -0.026 0.000 1.047 96 T HN 0.527 nan 8.240 nan 0.000 0.511 97 K N 0.109 120.501 120.400 -0.012 0.000 2.546 97 K HA 0.350 4.666 4.320 -0.006 0.000 0.264 97 K C -0.229 176.357 176.600 -0.022 0.000 0.937 97 K CA -0.595 55.682 56.287 -0.016 0.000 0.833 97 K CB 2.470 34.963 32.500 -0.012 0.000 1.378 97 K HN -0.197 nan 8.250 nan 0.000 0.432 98 E N 0.555 120.735 120.200 -0.033 0.000 2.216 98 E HA -0.002 4.344 4.350 -0.006 0.000 0.192 98 E C -0.243 176.305 176.600 -0.086 0.000 0.973 98 E CA 0.688 57.057 56.400 -0.051 0.000 0.851 98 E CB 0.283 29.955 29.700 -0.046 0.000 0.804 98 E HN 0.377 nan 8.360 nan 0.000 0.477 99 N N 1.069 119.726 118.700 -0.072 0.000 2.599 99 N HA 0.142 4.879 4.740 -0.006 0.000 0.283 99 N C -2.822 172.672 175.510 -0.026 0.000 1.160 99 N CA -1.303 51.691 53.050 -0.094 0.000 0.869 99 N CB 1.462 39.885 38.487 -0.108 0.000 1.448 99 N HN -0.219 nan 8.380 nan 0.000 0.535 100 P HA 0.369 nan 4.420 nan 0.000 0.275 100 P C -2.803 174.473 177.300 -0.041 0.000 1.227 100 P CA -1.211 61.881 63.100 -0.013 0.000 0.781 100 P CB 0.160 31.895 31.700 0.059 0.000 0.906 101 P HA 0.088 nan 4.420 nan 0.000 0.262 101 P C -0.558 176.731 177.300 -0.018 0.000 1.199 101 P CA 0.743 63.811 63.100 -0.054 0.000 0.763 101 P CB 0.102 31.762 31.700 -0.066 0.000 0.790 102 T N 2.648 117.203 114.554 0.001 0.000 2.886 102 T HA 0.559 4.905 4.350 -0.006 0.000 0.292 102 T C -0.231 174.498 174.700 0.048 0.000 1.012 102 T CA -0.538 61.575 62.100 0.022 0.000 0.982 102 T CB 1.341 70.218 68.868 0.014 0.000 1.018 102 T HN 0.234 nan 8.240 nan 0.000 0.451 103 V N 0.793 120.760 119.914 0.088 0.000 3.102 103 V HA 0.769 4.885 4.120 -0.006 0.000 0.312 103 V C -1.306 174.853 176.094 0.109 0.000 1.135 103 V CA -1.100 61.274 62.300 0.123 0.000 1.022 103 V CB 2.116 34.081 31.823 0.237 0.000 1.056 103 V HN 0.846 nan 8.190 nan 0.000 0.436 104 Q N 1.058 120.856 119.800 -0.003 0.000 2.394 104 Q HA 0.721 5.058 4.340 -0.006 0.000 0.273 104 Q C -1.961 173.991 176.000 -0.080 0.000 1.089 104 Q CA -0.360 55.467 55.803 0.040 0.000 0.812 104 Q CB 3.063 31.806 28.738 0.008 0.000 1.353 104 Q HN 0.753 nan 8.270 nan 0.000 0.438 105 F N -0.487 119.614 119.950 0.252 0.000 2.576 105 F HA 0.746 5.268 4.527 -0.007 0.000 0.313 105 F C 0.450 176.552 175.800 0.504 0.000 1.078 105 F CA -0.690 57.541 58.000 0.386 0.000 0.921 105 F CB 2.435 41.649 39.000 0.357 0.000 1.232 105 F HN 0.572 nan 8.300 nan 0.000 0.459 106 G N 1.584 110.766 108.800 0.636 0.000 2.563 106 G HA2 0.719 4.675 3.960 -0.006 0.000 0.302 106 G HA3 0.719 4.675 3.960 -0.006 0.000 0.302 106 G C -2.489 172.434 174.900 0.039 0.000 1.301 106 G CA -0.747 44.552 45.100 0.332 0.000 0.965 106 G HN 0.563 nan 8.290 nan 0.000 0.480 107 L N 0.473 121.490 121.223 -0.342 0.000 2.445 107 L HA 0.831 5.167 4.340 -0.006 0.000 0.262 107 L C -0.681 176.046 176.870 -0.239 0.000 0.974 107 L CA -0.668 53.867 54.840 -0.509 0.000 0.822 107 L CB 2.189 43.505 42.059 -1.239 0.000 1.339 107 L HN 0.825 nan 8.230 nan 0.000 0.409 108 K N 2.368 122.629 120.400 -0.231 0.000 2.556 108 K HA 0.602 4.918 4.320 -0.006 0.000 0.274 108 K C -2.803 173.582 176.600 -0.359 0.000 0.966 108 K CA -1.717 54.307 56.287 -0.438 0.000 0.865 108 K CB 1.402 33.712 32.500 -0.316 0.000 1.444 108 K HN 0.111 nan 8.250 nan 0.000 0.433 109 P HA -0.214 nan 4.420 nan 0.000 0.217 109 P C 0.331 177.574 177.300 -0.096 0.000 1.151 109 P CA 1.552 64.528 63.100 -0.206 0.000 0.849 109 P CB 0.143 31.697 31.700 -0.242 0.000 0.787 110 E N -0.678 119.449 120.200 -0.121 0.000 2.160 110 E HA -0.150 4.196 4.350 -0.006 0.000 0.195 110 E C 1.764 178.346 176.600 -0.029 0.000 0.991 110 E CA 1.117 57.477 56.400 -0.066 0.000 0.810 110 E CB -0.693 28.965 29.700 -0.071 0.000 0.742 110 E HN 0.472 nan 8.360 nan 0.000 0.466 111 I N -3.927 116.625 120.570 -0.031 0.000 4.082 111 I HA 0.434 4.600 4.170 -0.006 0.000 0.337 111 I C 0.855 176.988 176.117 0.028 0.000 1.352 111 I CA -0.556 60.748 61.300 0.007 0.000 1.097 111 I CB 0.422 38.429 38.000 0.011 0.000 1.048 111 I HN -0.109 nan 8.210 nan 0.000 0.393 112 A N 1.686 124.523 122.820 0.028 0.000 2.267 112 A HA 0.233 4.549 4.320 -0.006 0.000 0.271 112 A C 0.352 177.995 177.584 0.098 0.000 1.131 112 A CA -0.447 51.633 52.037 0.071 0.000 0.818 112 A CB -0.022 19.066 19.000 0.146 0.000 1.118 112 A HN 0.439 nan 8.150 nan 0.000 0.501 113 N N 0.343 119.115 118.700 0.119 0.000 2.414 113 N HA 0.025 4.761 4.740 -0.006 0.000 0.268 113 N C -1.837 173.739 175.510 0.110 0.000 1.286 113 N CA -1.076 52.047 53.050 0.121 0.000 0.896 113 N CB 0.807 39.369 38.487 0.125 0.000 1.093 113 N HN 0.115 nan 8.380 nan 0.000 0.480 114 P HA -0.126 nan 4.420 nan 0.000 0.215 114 P C 0.656 178.003 177.300 0.078 0.000 1.157 114 P CA 1.563 64.708 63.100 0.076 0.000 0.868 114 P CB 0.317 32.055 31.700 0.063 0.000 0.788 115 E N -0.264 119.983 120.200 0.078 0.000 2.038 115 E HA -0.155 4.192 4.350 -0.006 0.000 0.195 115 E C 2.074 178.727 176.600 0.089 0.000 1.000 115 E CA 1.123 57.566 56.400 0.073 0.000 0.803 115 E CB -1.096 28.644 29.700 0.067 0.000 0.750 115 E HN 0.205 nan 8.360 nan 0.000 0.448 116 L N 0.520 121.805 121.223 0.103 0.000 2.156 116 L HA -0.107 4.230 4.340 -0.006 0.000 0.208 116 L C 2.293 179.272 176.870 0.180 0.000 1.095 116 L CA 1.183 56.098 54.840 0.125 0.000 0.770 116 L CB -0.600 41.526 42.059 0.111 0.000 0.914 116 L HN 0.205 nan 8.230 nan 0.000 0.439 117 T N -0.495 114.161 114.554 0.170 0.000 2.821 117 T HA -0.200 4.146 4.350 -0.006 0.000 0.267 117 T C 1.960 176.736 174.700 0.126 0.000 1.046 117 T CA 1.210 63.420 62.100 0.184 0.000 1.139 117 T CB -0.033 68.917 68.868 0.138 0.000 0.871 117 T HN 0.223 nan 8.240 nan 0.000 0.454 118 K N 0.635 121.093 120.400 0.096 0.000 2.097 118 K HA 0.023 4.339 4.320 -0.006 0.000 0.206 118 K C 2.091 178.747 176.600 0.094 0.000 1.049 118 K CA 0.928 57.257 56.287 0.070 0.000 0.933 118 K CB -0.186 32.348 32.500 0.056 0.000 0.717 118 K HN 0.306 nan 8.250 nan 0.000 0.442 119 L N -1.292 120.011 121.223 0.133 0.000 2.109 119 L HA -0.094 4.242 4.340 -0.006 0.000 0.207 119 L C 0.903 177.935 176.870 0.270 0.000 1.086 119 L CA 0.504 55.446 54.840 0.170 0.000 0.760 119 L CB -0.087 42.061 42.059 0.148 0.000 0.910 119 L HN 0.288 nan 8.230 nan 0.000 0.437 120 W N 2.456 123.780 121.300 0.041 0.000 2.319 120 W HA 0.335 4.998 4.660 0.005 0.000 0.288 120 W C -2.268 174.252 176.519 0.001 0.000 0.959 120 W CA -1.969 55.383 57.345 0.013 0.000 1.784 120 W CB 0.938 30.395 29.460 -0.005 0.000 1.848 120 W HN -0.206 nan 8.180 nan 0.000 0.408 121 P HA 0.072 nan 4.420 nan 0.000 0.226 121 P C -0.177 176.841 177.300 -0.471 0.000 1.758 121 P CA 0.179 63.119 63.100 -0.268 0.000 0.896 121 P CB -0.029 31.570 31.700 -0.168 0.000 1.784 122 M N 0.364 119.455 119.600 -0.848 0.000 2.274 122 M HA 0.274 4.750 4.480 -0.006 0.000 0.344 122 M C 0.430 176.502 176.300 -0.379 0.000 1.161 122 M CA -0.414 54.411 55.300 -0.793 0.000 1.126 122 M CB 0.172 31.955 32.600 -1.361 0.000 1.522 122 M HN -0.031 nan 8.290 nan 0.000 0.461 123 D N 2.827 123.084 120.400 -0.239 0.000 2.308 123 D HA 0.475 5.111 4.640 -0.006 0.000 0.251 123 D C -0.893 175.401 176.300 -0.009 0.000 1.127 123 D CA 0.496 54.391 54.000 -0.175 0.000 0.876 123 D CB 0.737 41.449 40.800 -0.146 0.000 1.176 123 D HN 0.558 nan 8.370 nan 0.000 0.446 124 Y N -0.415 119.855 120.300 -0.050 0.000 2.677 124 Y HA 0.584 5.129 4.550 -0.009 0.000 0.334 124 Y C -2.131 173.738 175.900 -0.051 0.000 1.196 124 Y CA -1.507 56.587 58.100 -0.010 0.000 1.059 124 Y CB 1.006 39.541 38.460 0.125 0.000 1.315 124 Y HN 0.179 nan 8.280 nan 0.000 0.455 125 L N 2.839 124.114 121.223 0.088 0.000 2.409 125 L HA 0.724 5.060 4.340 -0.006 0.000 0.272 125 L C -1.979 174.922 176.870 0.052 0.000 0.980 125 L CA -0.855 53.989 54.840 0.007 0.000 0.826 125 L CB 1.901 43.933 42.059 -0.044 0.000 1.268 125 L HN 0.775 nan 8.230 nan 0.000 0.407 126 L N 5.823 127.049 121.223 0.005 0.000 2.307 126 L HA 0.599 4.935 4.340 -0.006 0.000 0.284 126 L C -0.831 176.084 176.870 0.075 0.000 1.023 126 L CA -0.737 54.065 54.840 -0.062 0.000 0.810 126 L CB 1.722 43.642 42.059 -0.232 0.000 1.231 126 L HN 0.450 nan 8.230 nan 0.000 0.423 127 I N 4.512 125.164 120.570 0.136 0.000 2.439 127 I HA 0.322 4.488 4.170 -0.006 0.000 0.285 127 I C -0.468 175.808 176.117 0.266 0.000 1.021 127 I CA -0.548 60.887 61.300 0.225 0.000 1.091 127 I CB 1.866 39.935 38.000 0.115 0.000 1.242 127 I HN 0.408 nan 8.210 nan 0.000 0.439 128 L N 6.664 128.141 121.223 0.422 0.000 2.289 128 L HA 0.581 4.917 4.340 -0.006 0.000 0.285 128 L C -0.024 177.011 176.870 0.276 0.000 1.049 128 L CA 0.461 55.483 54.840 0.304 0.000 0.804 128 L CB 1.437 43.606 42.059 0.184 0.000 1.195 128 L HN 0.582 nan 8.230 nan 0.000 0.428 129 T N 4.489 119.159 114.554 0.194 0.000 2.792 129 T HA 0.597 4.944 4.350 -0.006 0.000 0.280 129 T C -0.792 173.982 174.700 0.123 0.000 0.990 129 T CA -0.411 61.780 62.100 0.151 0.000 0.960 129 T CB 1.438 70.357 68.868 0.085 0.000 0.939 129 T HN 0.314 nan 8.240 nan 0.000 0.439 130 V N 3.379 123.373 119.914 0.135 0.000 2.409 130 V HA 0.506 4.622 4.120 -0.006 0.000 0.291 130 V C -0.033 176.077 176.094 0.028 0.000 1.020 130 V CA -0.787 61.551 62.300 0.063 0.000 0.848 130 V CB 1.611 33.489 31.823 0.093 0.000 0.990 130 V HN 0.883 nan 8.190 nan 0.000 0.430 131 E N 4.041 124.228 120.200 -0.021 0.000 2.191 131 E HA 0.527 4.873 4.350 -0.006 0.000 0.263 131 E C -1.649 174.888 176.600 -0.106 0.000 0.881 131 E CA -0.874 55.516 56.400 -0.017 0.000 0.757 131 E CB 1.999 31.725 29.700 0.042 0.000 1.147 131 E HN 0.596 nan 8.360 nan 0.000 0.414 132 L N 5.103 126.249 121.223 -0.129 0.000 2.272 132 L HA 0.550 4.886 4.340 -0.006 0.000 0.284 132 L C 0.001 176.713 176.870 -0.264 0.000 1.045 132 L CA -0.046 54.671 54.840 -0.204 0.000 0.842 132 L CB 0.923 42.940 42.059 -0.070 0.000 1.224 132 L HN 0.611 nan 8.230 nan 0.000 0.430 133 G N 1.742 110.051 108.800 -0.819 0.000 2.557 133 G HA2 0.333 4.289 3.960 -0.006 0.000 0.292 133 G HA3 0.333 4.289 3.960 -0.006 0.000 0.292 133 G C 0.768 175.328 174.900 -0.567 0.000 1.237 133 G CA 0.117 44.620 45.100 -0.995 0.000 0.978 133 G HN 0.749 nan 8.290 nan 0.000 0.498 134 S N -0.935 114.424 115.700 -0.568 0.000 2.423 134 S HA -0.115 4.351 4.470 -0.006 0.000 0.231 134 S C 1.029 175.487 174.600 -0.237 0.000 1.014 134 S CA 1.716 59.517 58.200 -0.665 0.000 0.965 134 S CB -0.009 62.893 63.200 -0.497 0.000 0.785 134 S HN 0.667 nan 8.310 nan 0.000 0.495 135 D N -0.917 119.434 120.400 -0.081 0.000 2.651 135 D HA 0.201 4.837 4.640 -0.006 0.000 0.280 135 D C -0.163 176.339 176.300 0.337 0.000 1.496 135 D CA -0.740 53.337 54.000 0.128 0.000 0.792 135 D CB -0.724 40.151 40.800 0.125 0.000 1.144 135 D HN 0.641 nan 8.370 nan 0.000 0.470 136 Y N -1.764 118.675 120.300 0.232 0.000 2.656 136 Y HA 0.697 5.243 4.550 -0.007 0.000 0.334 136 Y C -2.371 173.442 175.900 -0.145 0.000 1.179 136 Y CA -1.770 56.422 58.100 0.152 0.000 1.050 136 Y CB 1.027 39.514 38.460 0.044 0.000 1.308 136 Y HN -0.089 nan 8.280 nan 0.000 0.456 137 L N 2.699 123.712 121.223 -0.351 0.000 2.409 137 L HA 0.618 4.954 4.340 -0.006 0.000 0.272 137 L C -1.212 175.526 176.870 -0.220 0.000 0.980 137 L CA -0.768 53.687 54.840 -0.642 0.000 0.826 137 L CB 1.874 43.011 42.059 -1.537 0.000 1.268 137 L HN 0.807 nan 8.230 nan 0.000 0.407 138 K N 2.743 123.097 120.400 -0.076 0.000 2.244 138 K HA 0.721 5.037 4.320 -0.006 0.000 0.260 138 K C -1.137 175.380 176.600 -0.139 0.000 0.951 138 K CA -0.365 55.870 56.287 -0.086 0.000 0.826 138 K CB 1.279 33.739 32.500 -0.066 0.000 1.108 138 K HN 0.741 nan 8.250 nan 0.000 0.433 139 T N 0.723 115.161 114.554 -0.193 0.000 2.815 139 T HA 0.699 5.045 4.350 -0.006 0.000 0.289 139 T C -0.576 174.088 174.700 -0.059 0.000 1.000 139 T CA -0.885 61.111 62.100 -0.174 0.000 0.958 139 T CB 1.526 70.196 68.868 -0.329 0.000 0.944 139 T HN 0.503 nan 8.240 nan 0.000 0.442 140 A N 3.314 126.204 122.820 0.117 0.000 2.337 140 A HA 0.904 5.220 4.320 -0.006 0.000 0.331 140 A C -0.897 176.821 177.584 0.224 0.000 1.137 140 A CA -0.941 51.229 52.037 0.221 0.000 0.807 140 A CB 1.140 20.215 19.000 0.125 0.000 1.250 140 A HN 0.936 nan 8.150 nan 0.000 0.468 141 I N 0.165 120.803 120.570 0.113 0.000 2.582 141 I HA 0.505 4.671 4.170 -0.006 0.000 0.292 141 I C -0.604 175.400 176.117 -0.188 0.000 1.066 141 I CA -0.242 60.976 61.300 -0.137 0.000 1.053 141 I CB 1.979 39.546 38.000 -0.722 0.000 1.241 141 I HN 0.768 nan 8.210 nan 0.000 0.421 142 E N 6.333 126.469 120.200 -0.105 0.000 2.210 142 E HA 0.657 5.003 4.350 -0.006 0.000 0.266 142 E C -1.885 174.701 176.600 -0.024 0.000 0.883 142 E CA -0.723 55.644 56.400 -0.054 0.000 0.761 142 E CB 1.904 31.601 29.700 -0.005 0.000 1.156 142 E HN 0.473 nan 8.360 nan 0.000 0.412 143 V N 4.025 123.993 119.914 0.090 0.000 2.459 143 V HA 0.349 4.465 4.120 -0.006 0.000 0.295 143 V C -0.309 175.837 176.094 0.087 0.000 1.029 143 V CA -0.687 61.618 62.300 0.008 0.000 0.874 143 V CB 1.542 33.277 31.823 -0.147 0.000 0.985 143 V HN 0.716 nan 8.190 nan 0.000 0.438 144 E N 3.721 123.951 120.200 0.050 0.000 2.187 144 E HA 0.316 4.662 4.350 -0.006 0.000 0.268 144 E C -0.758 175.890 176.600 0.079 0.000 0.896 144 E CA -0.792 55.653 56.400 0.075 0.000 0.766 144 E CB 1.329 31.057 29.700 0.047 0.000 1.142 144 E HN 0.657 nan 8.360 nan 0.000 0.408 145 N N 3.065 121.823 118.700 0.096 0.000 2.439 145 N HA 0.010 4.746 4.740 -0.006 0.000 0.243 145 N C 0.325 175.863 175.510 0.046 0.000 1.088 145 N CA 0.054 53.158 53.050 0.090 0.000 0.940 145 N CB 0.900 39.452 38.487 0.110 0.000 1.180 145 N HN 0.537 nan 8.380 nan 0.000 0.505 146 T N -0.583 113.981 114.554 0.017 0.000 3.148 146 T HA 0.046 4.393 4.350 -0.006 0.000 0.253 146 T C 0.901 175.582 174.700 -0.030 0.000 1.134 146 T CA -0.330 61.759 62.100 -0.018 0.000 1.051 146 T CB -0.159 68.676 68.868 -0.055 0.000 0.959 146 T HN 0.303 nan 8.240 nan 0.000 0.525 147 S N 1.379 117.064 115.700 -0.025 0.000 2.576 147 S HA 0.266 4.732 4.470 -0.006 0.000 0.276 147 S C 1.286 175.876 174.600 -0.017 0.000 1.339 147 S CA -0.320 57.860 58.200 -0.034 0.000 1.039 147 S CB 0.604 63.779 63.200 -0.042 0.000 0.902 147 S HN 0.508 nan 8.310 nan 0.000 0.516 148 S N 2.343 118.030 115.700 -0.022 0.000 2.556 148 S HA 0.097 4.564 4.470 -0.006 0.000 0.216 148 S C 1.192 175.786 174.600 -0.010 0.000 0.970 148 S CA 0.244 58.437 58.200 -0.012 0.000 0.912 148 S CB 0.097 63.289 63.200 -0.015 0.000 0.790 148 S HN 0.796 nan 8.310 nan 0.000 0.504 149 S N 0.084 115.774 115.700 -0.017 0.000 2.691 149 S HA 0.368 4.834 4.470 -0.006 0.000 0.258 149 S C 0.043 174.634 174.600 -0.015 0.000 1.078 149 S CA -0.519 57.672 58.200 -0.016 0.000 1.000 149 S CB 0.133 63.319 63.200 -0.022 0.000 0.942 149 S HN 0.218 nan 8.310 nan 0.000 0.521 150 K N 2.608 122.995 120.400 -0.023 0.000 2.182 150 K HA 0.433 4.749 4.320 -0.006 0.000 0.262 150 K C -0.450 176.148 176.600 -0.003 0.000 0.957 150 K CA -0.532 55.739 56.287 -0.025 0.000 0.842 150 K CB 1.665 34.129 32.500 -0.059 0.000 1.099 150 K HN 0.505 nan 8.250 nan 0.000 0.438 151 E N 2.417 122.623 120.200 0.009 0.000 2.373 151 E HA 0.200 4.546 4.350 -0.006 0.000 0.263 151 E C -0.907 175.725 176.600 0.054 0.000 1.073 151 E CA -0.753 55.671 56.400 0.039 0.000 0.894 151 E CB 0.743 30.465 29.700 0.037 0.000 1.008 151 E HN 0.234 nan 8.360 nan 0.000 0.420 152 L N 2.093 123.389 121.223 0.122 0.000 2.305 152 L HA 0.381 4.718 4.340 -0.006 0.000 0.284 152 L C -0.948 176.108 176.870 0.310 0.000 1.013 152 L CA -0.424 54.538 54.840 0.204 0.000 0.819 152 L CB 1.318 43.524 42.059 0.245 0.000 1.227 152 L HN 0.672 nan 8.230 nan 0.000 0.417 153 K N 6.073 126.637 120.400 0.274 0.000 2.307 153 K HA 0.648 4.964 4.320 -0.006 0.000 0.263 153 K C -1.760 174.999 176.600 0.264 0.000 0.973 153 K CA -0.514 55.861 56.287 0.147 0.000 0.846 153 K CB 0.846 33.307 32.500 -0.065 0.000 1.100 153 K HN 0.610 nan 8.250 nan 0.000 0.438 154 F N -0.016 119.981 119.950 0.078 0.000 2.693 154 F HA 0.421 4.943 4.527 -0.009 0.000 0.309 154 F C -1.544 174.310 175.800 0.091 0.000 1.129 154 F CA -1.159 56.866 58.000 0.041 0.000 0.948 154 F CB 0.916 39.880 39.000 -0.060 0.000 1.315 154 F HN 0.407 nan 8.300 nan 0.000 0.447 155 N N 0.865 119.635 118.700 0.117 0.000 2.472 155 N HA 0.405 5.141 4.740 -0.006 0.000 0.289 155 N C -2.034 173.644 175.510 0.281 0.000 1.156 155 N CA -0.761 52.270 53.050 -0.032 0.000 0.940 155 N CB 1.766 40.223 38.487 -0.051 0.000 1.200 155 N HN 0.728 nan 8.380 nan 0.000 0.511 156 W N 2.802 124.131 121.300 0.049 0.000 2.839 156 W HA 0.644 5.299 4.660 -0.008 0.000 0.334 156 W C -2.150 174.395 176.519 0.043 0.000 1.064 156 W CA -0.573 56.861 57.345 0.149 0.000 1.236 156 W CB 1.164 30.757 29.460 0.222 0.000 1.405 156 W HN 0.418 nan 8.180 nan 0.000 0.478 157 L N 5.631 126.337 121.223 -0.860 0.000 2.472 157 L HA 0.565 4.902 4.340 -0.006 0.000 0.260 157 L C -1.849 174.642 176.870 -0.632 0.000 0.963 157 L CA -0.456 54.089 54.840 -0.493 0.000 0.829 157 L CB 2.066 43.975 42.059 -0.250 0.000 1.348 157 L HN 0.236 nan 8.230 nan 0.000 0.408 158 F N 3.347 123.296 119.950 -0.003 0.000 2.391 158 F HA 0.307 4.831 4.527 -0.005 0.000 0.359 158 F C 0.613 176.457 175.800 0.073 0.000 1.122 158 F CA -0.333 57.718 58.000 0.086 0.000 1.120 158 F CB 0.658 39.787 39.000 0.215 0.000 1.142 158 F HN 0.451 nan 8.300 nan 0.000 0.483 159 H N 3.471 122.625 119.070 0.141 0.000 2.640 159 H HA 0.164 4.716 4.556 -0.007 0.000 0.220 159 H C -0.382 175.031 175.328 0.142 0.000 1.852 159 H CA -0.109 55.987 56.048 0.079 0.000 1.275 159 H CB -0.434 29.336 29.762 0.013 0.000 1.675 159 H HN 0.449 nan 8.280 nan 0.000 0.523 160 T N 3.002 117.685 114.554 0.215 0.000 2.799 160 T HA 0.035 4.381 4.350 -0.006 0.000 0.296 160 T C 0.010 174.756 174.700 0.077 0.000 0.947 160 T CA 0.181 62.331 62.100 0.083 0.000 1.141 160 T CB -0.081 68.692 68.868 -0.159 0.000 0.891 160 T HN 0.322 nan 8.240 nan 0.000 0.533 161 Y N 3.012 123.353 120.300 0.069 0.000 2.518 161 Y HA 0.370 4.916 4.550 -0.007 0.000 0.344 161 Y C 0.136 176.056 175.900 0.033 0.000 0.982 161 Y CA -1.112 57.100 58.100 0.187 0.000 1.234 161 Y CB 0.127 38.811 38.460 0.373 0.000 1.114 161 Y HN 0.549 nan 8.280 nan 0.000 0.515 162 F N 2.799 122.864 119.950 0.193 0.000 2.399 162 F HA 0.320 4.843 4.527 -0.006 0.000 0.342 162 F C 0.746 176.623 175.800 0.128 0.000 1.106 162 F CA -0.527 57.471 58.000 -0.003 0.000 1.196 162 F CB 0.688 39.536 39.000 -0.253 0.000 1.163 162 F HN 0.330 nan 8.300 nan 0.000 0.547 163 R N 5.100 125.819 120.500 0.366 0.000 2.297 163 R HA 0.645 4.981 4.340 -0.006 0.000 0.308 163 R C -0.765 175.765 176.300 0.383 0.000 1.029 163 R CA -0.336 55.993 56.100 0.382 0.000 0.929 163 R CB 0.436 30.931 30.300 0.326 0.000 1.046 163 R HN 0.817 nan 8.270 nan 0.000 0.461 164 I N -0.571 120.143 120.570 0.240 0.000 3.239 164 I HA 0.411 4.577 4.170 -0.006 0.000 0.314 164 I C 0.175 176.344 176.117 0.086 0.000 1.126 164 I CA -0.994 60.403 61.300 0.162 0.000 0.973 164 I CB 2.271 40.340 38.000 0.114 0.000 1.252 164 I HN 0.575 nan 8.210 nan 0.000 0.463 165 E N 0.154 120.381 120.200 0.046 0.000 2.102 165 E HA 0.009 4.355 4.350 -0.006 0.000 0.190 165 E C -0.662 175.929 176.600 -0.015 0.000 0.971 165 E CA 1.004 57.414 56.400 0.017 0.000 0.821 165 E CB 0.446 30.152 29.700 0.009 0.000 0.777 165 E HN 0.704 nan 8.360 nan 0.000 0.460 166 D N -0.703 119.687 120.400 -0.017 0.000 2.452 166 D HA 0.062 4.699 4.640 -0.006 0.000 0.226 166 D C 0.070 176.361 176.300 -0.015 0.000 1.366 166 D CA -0.244 53.731 54.000 -0.042 0.000 0.986 166 D CB 1.006 41.795 40.800 -0.019 0.000 1.420 166 D HN -0.131 nan 8.370 nan 0.000 0.583 167 I N 3.328 123.860 120.570 -0.063 0.000 2.264 167 I HA -0.160 4.006 4.170 -0.006 0.000 0.248 167 I C 1.609 177.842 176.117 0.193 0.000 1.111 167 I CA 1.850 63.147 61.300 -0.005 0.000 1.382 167 I CB 0.007 37.970 38.000 -0.060 0.000 1.060 167 I HN 0.575 nan 8.210 nan 0.000 0.418 168 E N -0.277 120.039 120.200 0.195 0.000 2.204 168 E HA -0.087 4.260 4.350 -0.006 0.000 0.194 168 E C 1.846 178.565 176.600 0.198 0.000 0.989 168 E CA 0.913 57.480 56.400 0.278 0.000 0.824 168 E CB -0.343 29.500 29.700 0.238 0.000 0.756 168 E HN 0.633 nan 8.360 nan 0.000 0.477 169 G N 0.531 109.411 108.800 0.133 0.000 3.284 169 G HA2 0.021 3.977 3.960 -0.006 0.000 0.236 169 G HA3 0.021 3.977 3.960 -0.006 0.000 0.236 169 G C 0.160 175.128 174.900 0.114 0.000 1.158 169 G CA -0.177 44.984 45.100 0.102 0.000 0.774 169 G HN -0.008 nan 8.290 nan 0.000 0.545 170 T N 1.765 116.424 114.554 0.176 0.000 2.902 170 T HA 0.626 4.972 4.350 -0.006 0.000 0.283 170 T C 0.122 174.987 174.700 0.275 0.000 1.009 170 T CA -0.314 61.902 62.100 0.193 0.000 1.051 170 T CB 1.660 70.630 68.868 0.170 0.000 0.999 170 T HN 0.310 nan 8.240 nan 0.000 0.474 171 M N 0.288 120.004 119.600 0.194 0.000 2.658 171 M HA 0.859 5.335 4.480 -0.006 0.000 0.295 171 M C -1.766 174.626 176.300 0.152 0.000 1.248 171 M CA -1.173 54.223 55.300 0.160 0.000 0.843 171 M CB 1.908 34.538 32.600 0.050 0.000 1.749 171 M HN 0.198 nan 8.290 nan 0.000 0.464 172 V N 1.851 121.829 119.914 0.106 0.000 2.487 172 V HA 0.640 4.756 4.120 -0.006 0.000 0.298 172 V C -0.277 175.811 176.094 -0.011 0.000 1.028 172 V CA -0.380 61.959 62.300 0.064 0.000 0.860 172 V CB 1.789 33.680 31.823 0.114 0.000 0.991 172 V HN 1.044 nan 8.190 nan 0.000 0.427 173 S N 3.090 118.775 115.700 -0.024 0.000 2.607 173 S HA 0.626 5.092 4.470 -0.006 0.000 0.303 173 S C 0.224 174.788 174.600 -0.060 0.000 1.086 173 S CA -0.147 58.030 58.200 -0.037 0.000 0.995 173 S CB 1.570 64.759 63.200 -0.018 0.000 1.084 173 S HN 0.941 nan 8.310 nan 0.000 0.507 174 N N -0.631 118.033 118.700 -0.060 0.000 2.999 174 N HA -0.119 4.618 4.740 -0.006 0.000 0.242 174 N C -0.223 175.222 175.510 -0.108 0.000 1.016 174 N CA 0.696 53.707 53.050 -0.065 0.000 0.894 174 N CB -1.161 37.298 38.487 -0.048 0.000 1.113 174 N HN 0.711 nan 8.380 nan 0.000 0.555 175 L N 0.355 121.483 121.223 -0.159 0.000 2.728 175 L HA 0.433 4.769 4.340 -0.006 0.000 0.238 175 L C 0.980 177.795 176.870 -0.091 0.000 1.143 175 L CA 0.035 54.728 54.840 -0.245 0.000 0.937 175 L CB 0.422 42.097 42.059 -0.639 0.000 1.225 175 L HN 0.214 nan 8.230 nan 0.000 0.507 176 A N 0.373 123.169 122.820 -0.039 0.000 2.546 176 A HA 0.395 4.712 4.320 -0.006 0.000 0.243 176 A C 1.474 179.067 177.584 0.014 0.000 1.063 176 A CA 0.863 52.904 52.037 0.007 0.000 0.757 176 A CB -0.216 18.787 19.000 0.004 0.000 0.991 176 A HN 0.610 nan 8.150 nan 0.000 0.503 177 G N 1.242 110.059 108.800 0.029 0.000 2.179 177 G HA2 -0.198 3.758 3.960 -0.006 0.000 0.260 177 G HA3 -0.198 3.758 3.960 -0.006 0.000 0.260 177 G C 0.231 175.154 174.900 0.038 0.000 0.977 177 G CA 0.494 45.607 45.100 0.021 0.000 0.641 177 G HN 0.640 nan 8.290 nan 0.000 0.533 178 M N 0.304 119.955 119.600 0.085 0.000 2.255 178 M HA 0.391 4.868 4.480 -0.006 0.000 0.336 178 M C 0.680 177.035 176.300 0.092 0.000 1.135 178 M CA -0.613 54.753 55.300 0.111 0.000 1.145 178 M CB 1.044 33.755 32.600 0.185 0.000 1.473 178 M HN 0.215 nan 8.290 nan 0.000 0.462 179 K N 2.337 122.748 120.400 0.017 0.000 2.270 179 K HA 0.476 4.792 4.320 -0.006 0.000 0.276 179 K C -1.153 175.344 176.600 -0.172 0.000 1.023 179 K CA -0.410 55.833 56.287 -0.074 0.000 0.955 179 K CB 0.590 33.049 32.500 -0.069 0.000 0.975 179 K HN 0.557 nan 8.250 nan 0.000 0.471 180 L N 1.477 122.479 121.223 -0.369 0.000 2.376 180 L HA 0.509 4.845 4.340 -0.006 0.000 0.258 180 L C -1.430 175.200 176.870 -0.399 0.000 1.013 180 L CA -1.044 53.478 54.840 -0.530 0.000 0.822 180 L CB 0.868 42.302 42.059 -1.042 0.000 1.388 180 L HN 0.503 nan 8.230 nan 0.000 0.413 181 Y N 0.992 121.062 120.300 -0.384 0.000 2.335 181 Y HA 0.518 5.065 4.550 -0.005 0.000 0.339 181 Y C -0.623 175.121 175.900 -0.259 0.000 0.987 181 Y CA -0.508 57.425 58.100 -0.278 0.000 1.140 181 Y CB 1.060 39.430 38.460 -0.150 0.000 1.173 181 Y HN 0.813 nan 8.280 nan 0.000 0.486 182 D N 5.546 125.420 120.400 -0.876 0.000 2.380 182 D HA 0.096 4.732 4.640 -0.006 0.000 0.230 182 D C 0.284 176.140 176.300 -0.739 0.000 1.154 182 D CA 0.116 53.760 54.000 -0.593 0.000 0.859 182 D CB 1.222 41.869 40.800 -0.255 0.000 1.045 182 D HN 0.828 nan 8.370 nan 0.000 0.495 183 Q N 2.721 122.275 119.800 -0.411 0.000 2.369 183 Q HA -0.025 4.311 4.340 -0.006 0.000 0.206 183 Q C 1.530 177.469 176.000 -0.102 0.000 0.963 183 Q CA 0.687 56.371 55.803 -0.198 0.000 0.894 183 Q CB 0.722 29.492 28.738 0.053 0.000 0.965 183 Q HN 0.619 nan 8.270 nan 0.000 0.475 184 L N -0.510 120.656 121.223 -0.094 0.000 2.221 184 L HA -0.008 4.328 4.340 -0.006 0.000 0.202 184 L C 1.985 178.826 176.870 -0.047 0.000 1.074 184 L CA 0.536 55.355 54.840 -0.035 0.000 0.795 184 L CB -0.035 42.018 42.059 -0.010 0.000 0.960 184 L HN 0.199 nan 8.230 nan 0.000 0.458 185 L N -0.518 120.661 121.223 -0.073 0.000 2.446 185 L HA 0.013 4.349 4.340 -0.006 0.000 0.219 185 L C 0.415 177.249 176.870 -0.059 0.000 1.116 185 L CA 0.232 55.042 54.840 -0.049 0.000 0.844 185 L CB -0.054 41.996 42.059 -0.015 0.000 0.970 185 L HN 0.207 nan 8.230 nan 0.000 0.457 186 K N 1.338 121.649 120.400 -0.147 0.000 3.162 186 K HA -0.182 4.134 4.320 -0.006 0.000 0.268 186 K C -0.369 176.236 176.600 0.007 0.000 1.062 186 K CA 0.664 56.903 56.287 -0.080 0.000 0.769 186 K CB -1.559 30.977 32.500 0.060 0.000 1.274 186 K HN 0.649 nan 8.250 nan 0.000 0.478 187 E N -1.405 118.720 120.200 -0.126 0.000 2.392 187 E HA 0.541 4.887 4.350 -0.006 0.000 0.279 187 E C -1.147 175.468 176.600 0.024 0.000 0.964 187 E CA -1.180 55.262 56.400 0.070 0.000 0.777 187 E CB 1.807 31.572 29.700 0.109 0.000 1.249 187 E HN -0.016 nan 8.360 nan 0.000 0.449 188 S N 1.085 116.872 115.700 0.144 0.000 2.541 188 S HA 0.667 5.134 4.470 -0.006 0.000 0.283 188 S C -1.108 173.543 174.600 0.085 0.000 1.196 188 S CA -0.547 57.673 58.200 0.032 0.000 1.062 188 S CB 0.196 63.450 63.200 0.088 0.000 1.009 188 S HN 0.535 nan 8.310 nan 0.000 0.502 189 Y N -1.819 118.449 120.300 -0.053 0.000 2.677 189 Y HA 0.643 5.189 4.550 -0.006 0.000 0.334 189 Y C -1.264 174.589 175.900 -0.078 0.000 1.196 189 Y CA -1.549 56.513 58.100 -0.063 0.000 1.059 189 Y CB 0.160 38.575 38.460 -0.075 0.000 1.315 189 Y HN 0.276 nan 8.280 nan 0.000 0.455 190 V N 2.080 122.073 119.914 0.131 0.000 2.530 190 V HA 0.134 4.250 4.120 -0.006 0.000 0.282 190 V C -0.294 175.877 176.094 0.127 0.000 1.048 190 V CA -0.114 62.220 62.300 0.057 0.000 0.997 190 V CB 1.066 32.908 31.823 0.031 0.000 0.987 190 V HN 0.768 nan 8.190 nan 0.000 0.477 191 D N 4.289 124.735 120.400 0.077 0.000 2.344 191 D HA 0.129 4.765 4.640 -0.006 0.000 0.253 191 D C 0.850 177.131 176.300 -0.032 0.000 1.255 191 D CA 0.077 54.129 54.000 0.087 0.000 0.894 191 D CB 0.853 41.795 40.800 0.236 0.000 1.067 191 D HN 0.489 nan 8.370 nan 0.000 0.492 192 K N 2.601 122.859 120.400 -0.235 0.000 2.426 192 K HA 0.018 4.334 4.320 -0.006 0.000 0.193 192 K C 0.306 176.773 176.600 -0.221 0.000 1.028 192 K CA -0.132 56.014 56.287 -0.236 0.000 1.047 192 K CB 0.276 32.629 32.500 -0.244 0.000 0.821 192 K HN 0.521 nan 8.250 nan 0.000 0.513 193 H N 1.113 120.201 119.070 0.029 0.000 2.629 193 H HA 0.050 4.602 4.556 -0.006 0.000 0.357 193 H C -1.601 173.726 175.328 -0.002 0.000 1.121 193 H CA -1.994 54.056 56.048 0.003 0.000 1.406 193 H CB 0.599 30.354 29.762 -0.012 0.000 1.456 193 H HN -0.070 nan 8.280 nan 0.000 0.579 194 P HA -0.079 nan 4.420 nan 0.000 0.225 194 P C 0.266 177.582 177.300 0.027 0.000 1.156 194 P CA 0.869 63.998 63.100 0.049 0.000 0.787 194 P CB 0.620 32.340 31.700 0.034 0.000 0.802 195 V N -4.678 115.254 119.914 0.030 0.000 3.159 195 V HA 0.535 4.651 4.120 -0.006 0.000 0.308 195 V C -0.581 175.494 176.094 -0.032 0.000 1.190 195 V CA -1.346 60.948 62.300 -0.009 0.000 1.037 195 V CB 2.123 33.934 31.823 -0.021 0.000 1.060 195 V HN -0.333 nan 8.190 nan 0.000 0.437 196 V N 2.410 122.270 119.914 -0.090 0.000 2.407 196 V HA 0.675 4.791 4.120 -0.006 0.000 0.278 196 V C 0.682 176.506 176.094 -0.450 0.000 1.037 196 V CA 0.585 62.746 62.300 -0.232 0.000 0.900 196 V CB 1.007 32.705 31.823 -0.208 0.000 0.983 196 V HN 1.274 nan 8.190 nan 0.000 0.459 197 T N 1.487 115.706 114.554 -0.559 0.000 2.926 197 T HA 0.823 5.169 4.350 -0.006 0.000 0.289 197 T C -0.997 173.228 174.700 -0.792 0.000 1.054 197 T CA -0.647 61.134 62.100 -0.532 0.000 1.015 197 T CB 1.843 70.590 68.868 -0.202 0.000 1.167 197 T HN 0.156 nan 8.240 nan 0.000 0.526 198 F N 1.176 121.132 119.950 0.010 0.000 2.539 198 F HA 0.522 5.045 4.527 -0.007 0.000 0.318 198 F C 0.926 176.673 175.800 -0.089 0.000 1.135 198 F CA -0.977 57.003 58.000 -0.033 0.000 0.915 198 F CB 1.913 40.992 39.000 0.133 0.000 1.176 198 F HN 0.925 nan 8.300 nan 0.000 0.440 199 N N 1.246 119.777 118.700 -0.282 0.000 2.039 199 N HA 0.164 4.901 4.740 -0.006 0.000 0.228 199 N C -0.862 174.006 175.510 -1.071 0.000 1.369 199 N CA -0.408 52.406 53.050 -0.393 0.000 0.806 199 N CB 0.867 39.282 38.487 -0.120 0.000 1.190 199 N HN 0.697 nan 8.380 nan 0.000 0.506 200 Q N -0.455 118.319 119.800 -1.711 0.000 2.804 200 Q HA 0.194 4.530 4.340 -0.006 0.000 0.302 200 Q C -1.638 173.694 176.000 -1.112 0.000 0.885 200 Q CA -0.928 53.889 55.803 -1.643 0.000 0.759 200 Q CB 0.902 29.233 28.738 -0.679 0.000 1.465 200 Q HN 0.103 nan 8.270 nan 0.000 0.432 201 E N 0.519 120.385 120.200 -0.557 0.000 2.502 201 E HA 0.085 4.431 4.350 -0.006 0.000 0.261 201 E C -1.160 175.376 176.600 -0.107 0.000 0.974 201 E CA 0.817 57.120 56.400 -0.161 0.000 0.936 201 E CB 0.732 30.401 29.700 -0.052 0.000 0.926 201 E HN 0.476 nan 8.360 nan 0.000 0.459 202 T N 3.469 118.021 114.554 -0.003 0.000 2.933 202 T HA 0.248 4.594 4.350 -0.006 0.000 0.305 202 T C -1.814 173.018 174.700 0.220 0.000 1.092 202 T CA -0.814 61.339 62.100 0.088 0.000 1.008 202 T CB 1.328 70.283 68.868 0.145 0.000 1.102 202 T HN 0.438 nan 8.240 nan 0.000 0.469 203 D N 3.302 123.834 120.400 0.220 0.000 2.411 203 D HA 0.376 5.012 4.640 -0.006 0.000 0.239 203 D C -0.727 175.650 176.300 0.128 0.000 1.307 203 D CA -0.216 53.964 54.000 0.301 0.000 0.930 203 D CB 0.741 41.734 40.800 0.322 0.000 1.395 203 D HN 0.539 nan 8.370 nan 0.000 0.536 204 V N 0.137 120.117 119.914 0.110 0.000 2.864 204 V HA 0.703 4.819 4.120 -0.006 0.000 0.314 204 V C -0.103 175.976 176.094 -0.024 0.000 1.073 204 V CA -0.856 61.409 62.300 -0.058 0.000 0.956 204 V CB 2.318 34.017 31.823 -0.206 0.000 1.023 204 V HN 0.270 nan 8.190 nan 0.000 0.435 205 I N 3.727 124.232 120.570 -0.108 0.000 2.428 205 I HA 0.409 4.575 4.170 -0.006 0.000 0.279 205 I C -0.870 175.163 176.117 -0.140 0.000 1.040 205 I CA -0.383 60.884 61.300 -0.054 0.000 1.171 205 I CB 0.811 38.807 38.000 -0.006 0.000 1.312 205 I HN 0.638 nan 8.210 nan 0.000 0.470 206 Y N 4.633 124.895 120.300 -0.064 0.000 2.379 206 Y HA 0.234 4.780 4.550 -0.007 0.000 0.337 206 Y C 0.664 176.499 175.900 -0.109 0.000 1.238 206 Y CA 0.330 58.381 58.100 -0.082 0.000 1.405 206 Y CB 0.688 39.114 38.460 -0.057 0.000 1.310 206 Y HN 0.500 nan 8.280 nan 0.000 0.569 207 Q N 0.345 120.161 119.800 0.027 0.000 2.458 207 Q HA 0.344 4.680 4.340 -0.006 0.000 0.282 207 Q C -0.705 175.236 176.000 -0.098 0.000 1.106 207 Q CA -1.166 54.571 55.803 -0.110 0.000 0.814 207 Q CB 1.799 30.428 28.738 -0.183 0.000 1.425 207 Q HN 0.744 nan 8.270 nan 0.000 0.437 208 N N -1.266 117.328 118.700 -0.177 0.000 2.754 208 N HA -0.152 4.584 4.740 -0.006 0.000 0.248 208 N C -1.306 174.162 175.510 -0.069 0.000 1.093 208 N CA 0.005 52.979 53.050 -0.127 0.000 0.699 208 N CB -1.168 37.261 38.487 -0.097 0.000 1.016 208 N HN 0.121 nan 8.380 nan 0.000 0.552 209 V N 0.994 120.871 119.914 -0.062 0.000 2.364 209 V HA 0.410 4.526 4.120 -0.006 0.000 0.272 209 V C 0.859 176.936 176.094 -0.029 0.000 1.036 209 V CA -0.277 62.002 62.300 -0.034 0.000 0.880 209 V CB 1.328 33.138 31.823 -0.021 0.000 0.991 209 V HN 0.415 nan 8.190 nan 0.000 0.460 210 S N 4.557 120.246 115.700 -0.018 0.000 2.730 210 S HA 0.635 5.101 4.470 -0.006 0.000 0.284 210 S C 1.387 175.992 174.600 0.009 0.000 1.153 210 S CA -0.024 58.172 58.200 -0.006 0.000 0.995 210 S CB 1.730 64.931 63.200 0.002 0.000 1.058 210 S HN 0.941 nan 8.310 nan 0.000 0.552 211 A N 0.249 123.087 122.820 0.029 0.000 2.131 211 A HA -0.040 4.276 4.320 -0.006 0.000 0.220 211 A C 1.782 179.391 177.584 0.041 0.000 1.158 211 A CA 1.184 53.250 52.037 0.049 0.000 0.665 211 A CB -0.700 18.361 19.000 0.103 0.000 0.795 211 A HN 0.800 nan 8.150 nan 0.000 0.460 212 E N -0.652 119.565 120.200 0.029 0.000 2.442 212 E HA -0.014 4.332 4.350 -0.006 0.000 0.195 212 E C 0.929 177.537 176.600 0.014 0.000 1.030 212 E CA 0.166 56.580 56.400 0.022 0.000 0.869 212 E CB -0.078 29.632 29.700 0.017 0.000 0.857 212 E HN 0.615 nan 8.360 nan 0.000 0.505 213 R N 1.448 121.954 120.500 0.010 0.000 2.280 213 R HA 0.428 4.764 4.340 -0.006 0.000 0.326 213 R C -0.764 175.538 176.300 0.003 0.000 1.080 213 R CA -0.199 55.900 56.100 -0.002 0.000 1.002 213 R CB 0.427 30.718 30.300 -0.015 0.000 1.136 213 R HN -0.101 nan 8.270 nan 0.000 0.509 214 A N 5.265 128.091 122.820 0.009 0.000 2.388 214 A HA 0.375 4.691 4.320 -0.006 0.000 0.257 214 A C -0.099 177.482 177.584 -0.004 0.000 1.095 214 A CA -0.426 51.621 52.037 0.018 0.000 0.791 214 A CB 0.408 19.424 19.000 0.028 0.000 1.029 214 A HN 0.769 nan 8.150 nan 0.000 0.489 215 I N 2.087 122.653 120.570 -0.006 0.000 2.377 215 I HA 0.261 4.427 4.170 -0.006 0.000 0.293 215 I C -0.307 175.787 176.117 -0.038 0.000 0.987 215 I CA -0.481 60.796 61.300 -0.039 0.000 1.185 215 I CB 1.673 39.641 38.000 -0.054 0.000 1.341 215 I HN 0.605 nan 8.210 nan 0.000 0.455 216 Q N 6.599 126.376 119.800 -0.039 0.000 2.312 216 Q HA 0.593 4.929 4.340 -0.006 0.000 0.263 216 Q C -0.780 175.198 176.000 -0.037 0.000 0.995 216 Q CA -0.663 55.122 55.803 -0.029 0.000 0.853 216 Q CB 3.064 31.796 28.738 -0.009 0.000 1.300 216 Q HN 0.559 nan 8.270 nan 0.000 0.448 217 I N 1.907 122.453 120.570 -0.040 0.000 2.354 217 I HA 0.386 4.553 4.170 -0.006 0.000 0.292 217 I C -0.360 175.769 176.117 0.019 0.000 0.989 217 I CA -0.932 60.365 61.300 -0.005 0.000 1.188 217 I CB 1.542 39.529 38.000 -0.022 0.000 1.342 217 I HN 0.137 nan 8.210 nan 0.000 0.457 218 V N 4.762 124.699 119.914 0.037 0.000 2.604 218 V HA 0.454 4.570 4.120 -0.006 0.000 0.305 218 V C -0.885 175.232 176.094 0.038 0.000 1.043 218 V CA -0.493 61.822 62.300 0.025 0.000 0.888 218 V CB 2.192 34.029 31.823 0.022 0.000 0.995 218 V HN 0.761 nan 8.190 nan 0.000 0.429 219 D N 2.566 122.977 120.400 0.019 0.000 2.964 219 D HA 0.412 5.048 4.640 -0.006 0.000 0.234 219 D C -0.322 175.983 176.300 0.009 0.000 1.223 219 D CA -0.565 53.448 54.000 0.022 0.000 0.889 219 D CB 1.254 42.064 40.800 0.016 0.000 1.609 219 D HN 0.553 nan 8.370 nan 0.000 0.523 220 K N 2.961 123.369 120.400 0.014 0.000 3.177 220 K HA -0.198 4.118 4.320 -0.006 0.000 0.266 220 K C 0.937 177.539 176.600 0.003 0.000 0.937 220 K CA 0.668 56.959 56.287 0.007 0.000 0.702 220 K CB -1.759 30.742 32.500 0.002 0.000 1.365 220 K HN 0.969 nan 8.250 nan 0.000 0.466 221 G N -1.425 107.379 108.800 0.006 0.000 2.220 221 G HA2 -0.353 3.603 3.960 -0.006 0.000 0.269 221 G HA3 -0.353 3.603 3.960 -0.006 0.000 0.269 221 G C 0.258 175.157 174.900 -0.002 0.000 0.977 221 G CA 0.324 45.426 45.100 0.003 0.000 0.634 221 G HN 0.310 nan 8.290 nan 0.000 0.539 222 V N 1.448 121.358 119.914 -0.007 0.000 2.439 222 V HA 0.358 4.474 4.120 -0.006 0.000 0.282 222 V C 0.689 176.771 176.094 -0.020 0.000 1.039 222 V CA -0.572 61.719 62.300 -0.016 0.000 0.913 222 V CB 1.730 33.537 31.823 -0.025 0.000 0.983 222 V HN 0.399 nan 8.190 nan 0.000 0.460 223 Q N 4.033 123.822 119.800 -0.018 0.000 2.325 223 Q HA 0.179 4.515 4.340 -0.006 0.000 0.256 223 Q C 1.033 177.001 176.000 -0.053 0.000 1.142 223 Q CA 0.032 55.823 55.803 -0.020 0.000 0.902 223 Q CB 0.419 29.155 28.738 -0.004 0.000 1.350 223 Q HN 0.875 nan 8.270 nan 0.000 0.449 224 I N -1.772 118.742 120.570 -0.094 0.000 3.427 224 I HA 0.117 4.283 4.170 -0.006 0.000 0.288 224 I C 0.161 176.023 176.117 -0.424 0.000 1.249 224 I CA 0.373 61.529 61.300 -0.240 0.000 1.421 224 I CB 0.370 38.217 38.000 -0.255 0.000 1.086 224 I HN 0.379 nan 8.210 nan 0.000 0.448 225 H N 0.715 119.780 119.070 -0.008 0.000 2.974 225 H HA 0.494 5.047 4.556 -0.006 0.000 0.366 225 H C -1.079 174.225 175.328 -0.040 0.000 1.155 225 H CA -0.580 55.468 56.048 -0.000 0.000 1.186 225 H CB 2.314 31.990 29.762 -0.143 0.000 1.799 225 H HN -0.031 nan 8.280 nan 0.000 0.541 226 T N 2.875 117.540 114.554 0.186 0.000 2.848 226 T HA 0.369 4.715 4.350 -0.006 0.000 0.285 226 T C -0.561 174.239 174.700 0.167 0.000 0.995 226 T CA -0.680 61.489 62.100 0.116 0.000 0.970 226 T CB 1.597 70.534 68.868 0.114 0.000 0.976 226 T HN 0.279 nan 8.240 nan 0.000 0.441 227 L N 3.345 124.632 121.223 0.107 0.000 2.349 227 L HA 0.699 5.035 4.340 -0.006 0.000 0.278 227 L C -0.832 176.114 176.870 0.127 0.000 0.996 227 L CA -0.249 54.696 54.840 0.175 0.000 0.825 227 L CB 0.982 43.154 42.059 0.189 0.000 1.243 227 L HN 0.484 nan 8.230 nan 0.000 0.412 228 K N 4.447 124.933 120.400 0.143 0.000 2.350 228 K HA 0.783 5.099 4.320 -0.006 0.000 0.241 228 K C -1.051 175.633 176.600 0.139 0.000 0.994 228 K CA -1.071 55.289 56.287 0.122 0.000 0.839 228 K CB 2.121 34.696 32.500 0.124 0.000 1.244 228 K HN 0.639 nan 8.250 nan 0.000 0.443 229 R N 0.877 121.428 120.500 0.086 0.000 2.764 229 R HA 0.327 4.663 4.340 -0.006 0.000 0.270 229 R C -2.087 174.119 176.300 -0.156 0.000 1.014 229 R CA -0.744 55.360 56.100 0.007 0.000 0.904 229 R CB 0.775 31.113 30.300 0.063 0.000 1.236 229 R HN 0.678 nan 8.270 nan 0.000 0.466 230 Y N 1.931 121.864 120.300 -0.611 0.000 2.373 230 Y HA 0.321 4.868 4.550 -0.006 0.000 0.336 230 Y C -0.139 175.562 175.900 -0.331 0.000 0.979 230 Y CA -0.674 57.067 58.100 -0.599 0.000 1.080 230 Y CB 1.381 39.176 38.460 -1.108 0.000 1.190 230 Y HN 0.964 nan 8.280 nan 0.000 0.446 231 N N 3.543 121.697 118.700 -0.911 0.000 2.776 231 N HA -0.193 4.543 4.740 -0.006 0.000 0.250 231 N C -1.908 173.529 175.510 -0.121 0.000 1.112 231 N CA 1.360 53.974 53.050 -0.726 0.000 0.733 231 N CB -1.287 36.426 38.487 -1.289 0.000 1.097 231 N HN 0.709 nan 8.380 nan 0.000 0.558 232 L N 0.330 121.536 121.223 -0.028 0.000 2.454 232 L HA 0.375 4.711 4.340 -0.006 0.000 0.258 232 L C -1.534 175.366 176.870 0.050 0.000 1.025 232 L CA -1.328 53.603 54.840 0.151 0.000 0.901 232 L CB 1.856 44.060 42.059 0.241 0.000 1.210 232 L HN -0.122 nan 8.230 nan 0.000 0.457 233 P HA 0.019 nan 4.420 nan 0.000 0.236 233 P C -0.319 176.912 177.300 -0.114 0.000 1.177 233 P CA 0.547 63.589 63.100 -0.097 0.000 0.773 233 P CB 0.507 32.091 31.700 -0.193 0.000 0.878 234 D N -0.112 120.240 120.400 -0.079 0.000 2.228 234 D HA 0.366 5.002 4.640 -0.006 0.000 0.247 234 D C -0.153 176.139 176.300 -0.013 0.000 0.995 234 D CA 0.107 54.062 54.000 -0.074 0.000 0.903 234 D CB 1.628 42.357 40.800 -0.119 0.000 1.205 234 D HN -0.197 nan 8.370 nan 0.000 0.459 235 T N 0.374 114.945 114.554 0.028 0.000 2.949 235 T HA 0.282 4.628 4.350 -0.006 0.000 0.300 235 T C -0.091 174.669 174.700 0.100 0.000 0.988 235 T CA -0.588 61.554 62.100 0.069 0.000 0.993 235 T CB 1.368 70.286 68.868 0.083 0.000 0.984 235 T HN 0.009 nan 8.240 nan 0.000 0.442 236 V N 3.920 123.848 119.914 0.024 0.000 2.530 236 V HA 0.356 4.472 4.120 -0.006 0.000 0.282 236 V C 0.140 176.336 176.094 0.171 0.000 1.048 236 V CA -0.495 61.840 62.300 0.057 0.000 0.997 236 V CB 1.307 33.097 31.823 -0.055 0.000 0.987 236 V HN 0.679 nan 8.190 nan 0.000 0.477 237 V N 5.170 125.240 119.914 0.260 0.000 2.384 237 V HA 0.472 4.588 4.120 -0.006 0.000 0.287 237 V C -0.826 175.486 176.094 0.363 0.000 1.020 237 V CA -0.557 61.930 62.300 0.311 0.000 0.850 237 V CB 1.500 33.554 31.823 0.386 0.000 0.987 237 V HN 0.942 nan 8.190 nan 0.000 0.436 238 W N 6.290 127.645 121.300 0.092 0.000 2.957 238 W HA 0.627 5.285 4.660 -0.005 0.000 0.336 238 W C -1.028 175.521 176.519 0.050 0.000 1.087 238 W CA -0.553 56.833 57.345 0.069 0.000 1.235 238 W CB 1.538 31.010 29.460 0.020 0.000 1.399 238 W HN 0.506 nan 8.180 nan 0.000 0.480 239 N N 7.146 125.519 118.700 -0.544 0.000 2.336 239 N HA 0.323 5.060 4.740 -0.006 0.000 0.290 239 N C -2.118 172.897 175.510 -0.826 0.000 1.058 239 N CA -1.658 50.940 53.050 -0.754 0.000 0.865 239 N CB 3.408 41.750 38.487 -0.241 0.000 1.581 239 N HN 0.180 nan 8.380 nan 0.000 0.480 240 P HA -0.050 nan 4.420 nan 0.000 0.225 240 P C 0.518 177.679 177.300 -0.232 0.000 1.156 240 P CA 0.573 63.348 63.100 -0.542 0.000 0.787 240 P CB 0.638 32.008 31.700 -0.550 0.000 0.802 241 W N -1.250 119.684 121.300 -0.609 0.000 3.028 241 W HA -0.309 4.347 4.660 -0.007 0.000 0.210 241 W C 1.407 177.293 176.519 -1.055 0.000 0.619 241 W CA -0.097 56.699 57.345 -0.916 0.000 0.469 241 W CB -1.562 27.595 29.460 -0.504 0.000 2.728 241 W HN -0.202 nan 8.180 nan 0.000 0.408 242 I N 0.635 120.706 120.570 -0.833 0.000 2.133 242 I HA -0.278 3.889 4.170 -0.006 0.000 0.238 242 I C 2.274 178.237 176.117 -0.258 0.000 1.074 242 I CA 1.892 62.842 61.300 -0.584 0.000 1.342 242 I CB -0.661 37.160 38.000 -0.299 0.000 1.053 242 I HN 0.235 nan 8.210 nan 0.000 0.404 243 E N 0.913 121.036 120.200 -0.128 0.000 2.047 243 E HA -0.165 4.181 4.350 -0.006 0.000 0.191 243 E C 2.163 178.718 176.600 -0.076 0.000 0.987 243 E CA 0.935 57.295 56.400 -0.067 0.000 0.799 243 E CB -0.231 29.457 29.700 -0.021 0.000 0.752 243 E HN 0.350 nan 8.360 nan 0.000 0.449 244 K N 0.910 121.258 120.400 -0.086 0.000 2.097 244 K HA -0.004 4.312 4.320 -0.006 0.000 0.206 244 K C 2.318 178.825 176.600 -0.157 0.000 1.049 244 K CA 0.640 56.890 56.287 -0.061 0.000 0.933 244 K CB -0.489 32.018 32.500 0.011 0.000 0.717 244 K HN -0.039 nan 8.250 nan 0.000 0.442 245 S N 1.504 117.001 115.700 -0.339 0.000 2.370 245 S HA -0.204 4.263 4.470 -0.006 0.000 0.226 245 S C 1.995 176.469 174.600 -0.210 0.000 1.033 245 S CA 1.460 59.315 58.200 -0.576 0.000 1.011 245 S CB -0.190 62.655 63.200 -0.592 0.000 0.852 245 S HN 0.296 nan 8.310 nan 0.000 0.457 246 Q N 1.229 120.970 119.800 -0.099 0.000 2.096 246 Q HA -0.067 4.269 4.340 -0.006 0.000 0.204 246 Q C 2.018 178.030 176.000 0.020 0.000 0.982 246 Q CA 1.955 57.756 55.803 -0.004 0.000 0.850 246 Q CB -1.015 27.719 28.738 -0.006 0.000 0.901 246 Q HN 0.517 nan 8.270 nan 0.000 0.422 247 G N -0.905 107.896 108.800 0.002 0.000 2.484 247 G HA2 -0.033 3.923 3.960 -0.006 0.000 0.218 247 G HA3 -0.033 3.923 3.960 -0.006 0.000 0.218 247 G C 0.312 175.248 174.900 0.060 0.000 1.130 247 G CA -0.064 45.054 45.100 0.029 0.000 0.784 247 G HN 0.274 nan 8.290 nan 0.000 0.543 248 M N 1.566 121.212 119.600 0.077 0.000 2.156 248 M HA 0.343 4.819 4.480 -0.006 0.000 0.345 248 M C 1.679 178.098 176.300 0.198 0.000 1.398 248 M CA -0.534 54.861 55.300 0.158 0.000 1.148 248 M CB 1.687 34.426 32.600 0.232 0.000 1.663 248 M HN 0.132 nan 8.290 nan 0.000 0.464 249 A N 2.744 125.653 122.820 0.150 0.000 1.978 249 A HA -0.163 4.153 4.320 -0.006 0.000 0.220 249 A C 1.364 179.035 177.584 0.145 0.000 1.170 249 A CA 1.953 54.065 52.037 0.126 0.000 0.636 249 A CB -0.384 18.666 19.000 0.084 0.000 0.810 249 A HN 0.881 nan 8.150 nan 0.000 0.448 250 D N -2.365 118.139 120.400 0.173 0.000 2.368 250 D HA 0.122 4.758 4.640 -0.006 0.000 0.218 250 D C -0.043 176.382 176.300 0.208 0.000 1.112 250 D CA -0.471 53.614 54.000 0.141 0.000 0.834 250 D CB -0.610 40.245 40.800 0.091 0.000 0.953 250 D HN 0.328 nan 8.370 nan 0.000 0.505 251 F N 1.821 121.864 119.950 0.156 0.000 2.371 251 F HA 0.358 4.881 4.527 -0.007 0.000 0.363 251 F C -0.250 175.672 175.800 0.204 0.000 1.122 251 F CA -0.319 57.829 58.000 0.247 0.000 1.129 251 F CB 0.570 39.743 39.000 0.287 0.000 1.173 251 F HN -0.262 nan 8.300 nan 0.000 0.489 252 E N 7.109 127.380 120.200 0.117 0.000 2.390 252 E HA 0.325 4.671 4.350 -0.006 0.000 0.277 252 E C -2.743 173.879 176.600 0.036 0.000 0.939 252 E CA -1.976 54.505 56.400 0.135 0.000 0.769 252 E CB 1.901 31.637 29.700 0.059 0.000 1.251 252 E HN 0.251 nan 8.360 nan 0.000 0.450 253 P HA 0.136 nan 4.420 nan 0.000 0.273 253 P C 0.495 177.977 177.300 0.302 0.000 1.250 253 P CA -0.366 62.828 63.100 0.157 0.000 0.793 253 P CB 0.992 32.750 31.700 0.098 0.000 1.011 254 K N 0.073 120.628 120.400 0.257 0.000 2.362 254 K HA -0.030 4.286 4.320 -0.006 0.000 0.200 254 K C 1.557 178.338 176.600 0.302 0.000 1.046 254 K CA 1.405 57.871 56.287 0.299 0.000 0.952 254 K CB -1.342 31.263 32.500 0.175 0.000 0.753 254 K HN 0.609 nan 8.250 nan 0.000 0.466 255 T N -2.934 111.729 114.554 0.181 0.000 3.169 255 T HA 0.094 4.440 4.350 -0.006 0.000 0.250 255 T C 1.796 176.414 174.700 -0.137 0.000 1.111 255 T CA 0.427 62.522 62.100 -0.009 0.000 1.010 255 T CB 0.122 68.943 68.868 -0.078 0.000 0.984 255 T HN 0.149 nan 8.240 nan 0.000 0.537 256 G N 1.460 110.386 108.800 0.210 0.000 2.509 256 G HA2 -0.145 3.812 3.960 -0.006 0.000 0.218 256 G HA3 -0.145 3.812 3.960 -0.006 0.000 0.218 256 G C 1.205 176.074 174.900 -0.052 0.000 1.124 256 G CA 0.612 45.848 45.100 0.226 0.000 0.776 256 G HN 0.807 nan 8.290 nan 0.000 0.547 257 Y N 0.117 120.464 120.300 0.078 0.000 2.403 257 Y HA -0.016 4.530 4.550 -0.006 0.000 0.291 257 Y C 2.375 178.085 175.900 -0.316 0.000 1.143 257 Y CA 1.211 59.191 58.100 -0.199 0.000 1.257 257 Y CB -0.317 37.938 38.460 -0.342 0.000 0.984 257 Y HN 0.293 nan 8.280 nan 0.000 0.550 258 Q N -0.007 119.198 119.800 -0.993 0.000 2.369 258 Q HA -0.096 4.240 4.340 -0.006 0.000 0.206 258 Q C 1.001 176.799 176.000 -0.336 0.000 0.963 258 Q CA 1.036 56.409 55.803 -0.716 0.000 0.894 258 Q CB 0.041 28.360 28.738 -0.699 0.000 0.965 258 Q HN 0.544 nan 8.270 nan 0.000 0.475 259 Q N -0.205 119.431 119.800 -0.273 0.000 2.172 259 Q HA 0.225 4.561 4.340 -0.006 0.000 0.217 259 Q C -0.520 175.386 176.000 -0.157 0.000 0.832 259 Q CA 0.060 55.806 55.803 -0.094 0.000 1.010 259 Q CB 0.725 29.544 28.738 0.136 0.000 1.133 259 Q HN 0.313 nan 8.270 nan 0.000 0.489 260 M N -1.843 117.543 119.600 -0.357 0.000 2.550 260 M HA 0.716 5.192 4.480 -0.006 0.000 0.292 260 M C -1.380 174.809 176.300 -0.185 0.000 1.221 260 M CA -1.340 53.788 55.300 -0.287 0.000 0.873 260 M CB 2.323 34.523 32.600 -0.666 0.000 1.727 260 M HN -0.105 nan 8.290 nan 0.000 0.459 261 I N 1.436 121.987 120.570 -0.032 0.000 2.607 261 I HA 0.565 4.731 4.170 -0.006 0.000 0.290 261 I C -1.651 174.542 176.117 0.125 0.000 1.129 261 I CA -0.558 60.699 61.300 -0.072 0.000 1.042 261 I CB 1.995 39.896 38.000 -0.165 0.000 1.242 261 I HN 1.006 nan 8.210 nan 0.000 0.421 262 C N 7.662 127.015 119.300 0.089 0.000 2.325 262 C HA 0.600 5.056 4.460 -0.006 0.000 0.347 262 C C 0.152 175.280 174.990 0.231 0.000 1.263 262 C CA -0.525 58.589 59.018 0.160 0.000 1.806 262 C CB -0.834 26.977 27.740 0.120 0.000 2.405 262 C HN 0.483 nan 8.230 nan 0.000 0.537 263 I N 3.831 124.609 120.570 0.347 0.000 2.448 263 I HA 0.283 4.449 4.170 -0.006 0.000 0.281 263 I C -0.452 175.846 176.117 0.302 0.000 1.027 263 I CA -0.009 61.473 61.300 0.302 0.000 1.111 263 I CB 1.029 39.178 38.000 0.249 0.000 1.236 263 I HN 0.678 nan 8.210 nan 0.000 0.452 264 E N 8.211 128.512 120.200 0.167 0.000 2.207 264 E HA 0.306 4.653 4.350 -0.006 0.000 0.250 264 E C -2.568 174.102 176.600 0.116 0.000 0.890 264 E CA -1.849 54.620 56.400 0.114 0.000 0.749 264 E CB 1.637 31.305 29.700 -0.053 0.000 1.193 264 E HN 0.256 nan 8.360 nan 0.000 0.423 265 P HA 0.224 nan 4.420 nan 0.000 0.275 265 P C -0.085 177.357 177.300 0.238 0.000 1.227 265 P CA 0.013 63.243 63.100 0.217 0.000 0.781 265 P CB 1.596 33.471 31.700 0.291 0.000 0.906 266 G N 0.969 109.859 108.800 0.151 0.000 2.550 266 G HA2 0.322 4.279 3.960 -0.006 0.000 0.293 266 G HA3 0.322 4.279 3.960 -0.006 0.000 0.293 266 G C -2.174 172.823 174.900 0.161 0.000 1.402 266 G CA -0.577 44.615 45.100 0.153 0.000 0.784 266 G HN 0.617 nan 8.290 nan 0.000 0.482 267 H N -0.516 118.603 119.070 0.083 0.000 2.736 267 H HA 0.489 5.042 4.556 -0.006 0.000 0.271 267 H C 0.576 175.806 175.328 -0.164 0.000 1.184 267 H CA -0.266 55.790 56.048 0.014 0.000 1.378 267 H CB 1.133 30.902 29.762 0.011 0.000 1.428 267 H HN 0.621 nan 8.280 nan 0.000 0.500 268 V N 1.899 121.742 119.914 -0.118 0.000 3.426 268 V HA 0.040 4.156 4.120 -0.006 0.000 0.279 268 V C 1.856 177.780 176.094 -0.284 0.000 1.544 268 V CA 0.588 62.730 62.300 -0.263 0.000 1.017 268 V CB 0.001 31.503 31.823 -0.534 0.000 0.821 268 V HN 0.787 nan 8.190 nan 0.000 0.432 269 H N 2.587 121.473 119.070 -0.306 0.000 2.457 269 H HA 0.100 4.653 4.556 -0.005 0.000 0.294 269 H C 0.301 175.471 175.328 -0.263 0.000 1.064 269 H CA 1.686 57.573 56.048 -0.269 0.000 1.330 269 H CB -0.029 29.587 29.762 -0.244 0.000 1.395 269 H HN 0.719 nan 8.280 nan 0.000 0.541 270 D N -0.436 119.434 120.400 -0.883 0.000 2.677 270 D HA 0.243 4.879 4.640 -0.006 0.000 0.298 270 D C -1.198 174.747 176.300 -0.592 0.000 1.250 270 D CA -1.008 52.604 54.000 -0.647 0.000 0.888 270 D CB 0.089 40.598 40.800 -0.484 0.000 1.397 270 D HN -0.028 nan 8.370 nan 0.000 0.461 271 F N -0.086 119.722 119.950 -0.237 0.000 2.384 271 F HA 0.436 4.962 4.527 -0.000 0.000 0.338 271 F C 0.844 176.379 175.800 -0.442 0.000 1.103 271 F CA -0.752 57.062 58.000 -0.311 0.000 1.157 271 F CB 0.885 39.755 39.000 -0.218 0.000 1.167 271 F HN 0.094 nan 8.300 nan 0.000 0.529 272 I N 1.817 121.998 120.570 -0.647 0.000 2.496 272 I HA 0.100 4.266 4.170 -0.006 0.000 0.285 272 I C 0.281 176.136 176.117 -0.436 0.000 1.080 272 I CA 0.153 60.957 61.300 -0.827 0.000 1.404 272 I CB 0.910 37.931 38.000 -1.632 0.000 1.403 272 I HN 0.457 nan 8.210 nan 0.000 0.539 273 S N 7.056 122.639 115.700 -0.195 0.000 2.566 273 S HA 0.488 4.954 4.470 -0.006 0.000 0.324 273 S C -0.853 173.767 174.600 0.032 0.000 1.081 273 S CA -0.626 57.553 58.200 -0.035 0.000 1.105 273 S CB 0.472 63.667 63.200 -0.008 0.000 0.981 273 S HN 0.376 nan 8.310 nan 0.000 0.464 274 L N 5.429 126.731 121.223 0.132 0.000 2.272 274 L HA 0.745 5.081 4.340 -0.006 0.000 0.289 274 L C 0.416 177.365 176.870 0.131 0.000 1.032 274 L CA -0.167 54.780 54.840 0.178 0.000 0.810 274 L CB 0.889 43.141 42.059 0.323 0.000 1.205 274 L HN 0.765 nan 8.230 nan 0.000 0.422 275 A N 6.719 129.600 122.820 0.102 0.000 2.448 275 A HA 0.497 4.813 4.320 -0.006 0.000 0.239 275 A C -2.299 175.328 177.584 0.072 0.000 1.080 275 A CA -0.916 51.165 52.037 0.074 0.000 0.779 275 A CB -0.765 18.272 19.000 0.061 0.000 1.026 275 A HN 0.653 nan 8.150 nan 0.000 0.499 276 P HA 0.210 nan 4.420 nan 0.000 0.264 276 P C 1.050 178.375 177.300 0.041 0.000 1.183 276 P CA 1.921 65.044 63.100 0.038 0.000 0.763 276 P CB 0.503 32.215 31.700 0.020 0.000 0.807 277 G N 1.209 110.033 108.800 0.039 0.000 2.212 277 G HA2 -0.234 3.722 3.960 -0.006 0.000 0.266 277 G HA3 -0.234 3.722 3.960 -0.006 0.000 0.266 277 G C 0.248 175.182 174.900 0.056 0.000 0.978 277 G CA 0.082 45.205 45.100 0.038 0.000 0.632 277 G HN 0.488 nan 8.290 nan 0.000 0.537 278 K N 0.543 120.989 120.400 0.078 0.000 2.098 278 K HA 0.648 4.964 4.320 -0.006 0.000 0.257 278 K C 0.375 177.055 176.600 0.134 0.000 0.999 278 K CA -0.182 56.166 56.287 0.102 0.000 0.924 278 K CB 1.166 33.734 32.500 0.114 0.000 1.028 278 K HN 0.354 nan 8.250 nan 0.000 0.466 279 K N 0.378 120.868 120.400 0.150 0.000 2.328 279 K HA 0.430 4.746 4.320 -0.006 0.000 0.246 279 K C -1.208 175.557 176.600 0.275 0.000 0.955 279 K CA -0.823 55.572 56.287 0.181 0.000 0.817 279 K CB 1.942 34.509 32.500 0.112 0.000 1.208 279 K HN 0.544 nan 8.250 nan 0.000 0.432 280 W N 3.698 125.059 121.300 0.102 0.000 2.915 280 W HA 0.399 5.056 4.660 -0.004 0.000 0.337 280 W C -1.457 175.107 176.519 0.075 0.000 1.102 280 W CA -0.307 57.111 57.345 0.122 0.000 1.224 280 W CB 1.224 30.826 29.460 0.237 0.000 1.416 280 W HN 0.677 nan 8.180 nan 0.000 0.503 281 N N 3.921 122.176 118.700 -0.743 0.000 2.416 281 N HA 0.829 5.565 4.740 -0.006 0.000 0.276 281 N C -1.862 173.034 175.510 -1.023 0.000 1.261 281 N CA -0.601 52.009 53.050 -0.733 0.000 0.790 281 N CB 1.914 40.273 38.487 -0.212 0.000 1.554 281 N HN 0.759 nan 8.380 nan 0.000 0.481 282 A N -0.070 122.340 122.820 -0.682 0.000 2.564 282 A HA 0.743 5.059 4.320 -0.006 0.000 0.291 282 A C -2.207 175.416 177.584 0.065 0.000 1.102 282 A CA -0.737 51.036 52.037 -0.439 0.000 0.660 282 A CB 1.074 19.707 19.000 -0.612 0.000 1.283 282 A HN 0.979 nan 8.150 nan 0.000 0.430 283 Y N -1.688 118.712 120.300 0.167 0.000 2.656 283 Y HA 0.711 5.257 4.550 -0.007 0.000 0.334 283 Y C -0.818 175.167 175.900 0.142 0.000 1.179 283 Y CA -0.886 57.320 58.100 0.176 0.000 1.050 283 Y CB 0.756 39.262 38.460 0.076 0.000 1.308 283 Y HN 0.983 nan 8.280 nan 0.000 0.456 284 Q N 2.043 121.939 119.800 0.161 0.000 2.348 284 Q HA 0.777 5.113 4.340 -0.006 0.000 0.271 284 Q C -2.127 173.943 176.000 0.116 0.000 1.067 284 Q CA -1.226 54.638 55.803 0.102 0.000 0.839 284 Q CB 3.070 31.750 28.738 -0.098 0.000 1.354 284 Q HN 0.825 nan 8.270 nan 0.000 0.447 285 L N 2.409 123.726 121.223 0.155 0.000 2.404 285 L HA 0.504 4.840 4.340 -0.006 0.000 0.272 285 L C -1.949 174.992 176.870 0.118 0.000 0.980 285 L CA -0.595 54.299 54.840 0.089 0.000 0.836 285 L CB 1.831 43.949 42.059 0.098 0.000 1.238 285 L HN 0.782 nan 8.230 nan 0.000 0.408 286 L N 5.354 126.629 121.223 0.087 0.000 2.307 286 L HA 0.760 5.096 4.340 -0.006 0.000 0.284 286 L C -0.181 176.903 176.870 0.358 0.000 1.023 286 L CA -0.642 54.345 54.840 0.245 0.000 0.810 286 L CB 1.400 43.560 42.059 0.168 0.000 1.231 286 L HN 0.880 nan 8.230 nan 0.000 0.423 287 C N 0.507 120.074 119.300 0.446 0.000 3.275 287 C HA 0.658 5.114 4.460 -0.006 0.000 0.373 287 C C -0.438 174.784 174.990 0.386 0.000 1.934 287 C CA -1.127 58.169 59.018 0.464 0.000 1.228 287 C CB 2.148 30.072 27.740 0.307 0.000 2.317 287 C HN 0.737 nan 8.230 nan 0.000 0.437 288 K N 0.000 120.550 120.400 0.250 0.000 2.780 288 K HA 0.000 4.316 4.320 -0.006 0.000 0.191 288 K CA 0.000 56.363 56.287 0.127 0.000 0.838 288 K CB 0.000 32.526 32.500 0.043 0.000 1.064 288 K HN 0.000 nan 8.250 nan 0.000 0.543