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 3fpa_1_B DATA FIRST_RESID 0 DATA SEQUENCE HMTILVVTGT GTGVGKTVVC AALASAARQA GIDVAVCKPV QTGTARGDDD DATA SEQUENCE LAEVGRLAGV TQLAGLARYP QPMAPAAAAE HAGMALPARD QIVRLIADLD DATA SEQUENCE RPGRLTLVEG AGGLLVELAE PGVTLRDVAV DVAAAALVVV TADLGTLNHT DATA SEQUENCE KLTLEALAAQ QVSXAGLVIG SWPDPPGLVA ASNRSALARI AMVRAALPAG DATA SEQUENCE AASLDAGDFA AMSAAAFDRN WVAGLV 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.317 175.328 -0.018 0.000 0.993 0 H CA 0.000 56.040 56.048 -0.014 0.000 1.023 0 H CB 0.000 29.754 29.762 -0.013 0.000 1.292 1 M N 2.833 122.131 119.600 -0.504 0.000 2.216 1 M HA 0.177 4.658 4.480 0.002 0.000 0.356 1 M C 0.356 176.593 176.300 -0.105 0.000 1.205 1 M CA -0.401 54.746 55.300 -0.256 0.000 1.122 1 M CB 0.832 33.250 32.600 -0.303 0.000 1.571 1 M HN 0.620 nan 8.290 nan 0.000 0.464 2 T N 1.262 115.779 114.554 -0.060 0.000 3.368 2 T HA 0.621 4.972 4.350 0.002 0.000 0.321 2 T C -0.123 174.543 174.700 -0.056 0.000 1.830 2 T CA -0.454 61.620 62.100 -0.045 0.000 1.494 2 T CB -0.754 68.088 68.868 -0.044 0.000 1.045 2 T HN 0.493 nan 8.240 nan 0.000 0.729 3 I N 1.810 122.348 120.570 -0.053 0.000 2.392 3 I HA 0.451 4.621 4.170 0.002 0.000 0.295 3 I C -0.211 175.890 176.117 -0.027 0.000 0.985 3 I CA -1.113 60.162 61.300 -0.042 0.000 1.221 3 I CB 1.884 39.860 38.000 -0.040 0.000 1.366 3 I HN 0.264 nan 8.210 nan 0.000 0.467 4 L N 6.587 127.797 121.223 -0.021 0.000 2.325 4 L HA 0.476 4.817 4.340 0.002 0.000 0.281 4 L C -0.553 176.326 176.870 0.016 0.000 1.004 4 L CA -0.824 54.017 54.840 0.003 0.000 0.823 4 L CB 1.989 44.047 42.059 -0.001 0.000 1.236 4 L HN 0.309 nan 8.230 nan 0.000 0.415 5 V N 4.951 124.881 119.914 0.027 0.000 2.614 5 V HA 0.135 4.256 4.120 0.002 0.000 0.291 5 V C 0.143 176.266 176.094 0.049 0.000 1.049 5 V CA -0.228 62.091 62.300 0.031 0.000 1.038 5 V CB 1.792 33.632 31.823 0.028 0.000 0.980 5 V HN 0.402 nan 8.190 nan 0.000 0.481 6 V N 5.312 125.255 119.914 0.049 0.000 2.293 6 V HA 0.368 4.489 4.120 0.002 0.000 0.275 6 V C 0.295 176.423 176.094 0.057 0.000 1.021 6 V CA -0.038 62.301 62.300 0.065 0.000 0.815 6 V CB 1.302 33.169 31.823 0.073 0.000 1.025 6 V HN 1.001 nan 8.190 nan 0.000 0.448 7 T N 3.282 117.870 114.554 0.057 0.000 2.870 7 T HA 0.909 5.259 4.350 0.002 0.000 0.277 7 T C 0.088 174.818 174.700 0.049 0.000 1.000 7 T CA 0.180 62.308 62.100 0.045 0.000 0.982 7 T CB 1.903 70.793 68.868 0.037 0.000 1.249 7 T HN 0.868 nan 8.240 nan 0.000 0.589 8 G N -0.504 108.318 108.800 0.037 0.000 2.682 8 G HA2 0.446 4.407 3.960 0.002 0.000 0.290 8 G HA3 0.446 4.407 3.960 0.002 0.000 0.290 8 G C 0.609 175.523 174.900 0.024 0.000 1.425 8 G CA 0.211 45.334 45.100 0.038 0.000 0.807 8 G HN 0.767 nan 8.290 nan 0.000 0.482 9 T N -2.853 111.718 114.554 0.028 0.000 3.113 9 T HA 0.489 4.840 4.350 0.002 0.000 0.256 9 T C 1.097 175.759 174.700 -0.063 0.000 1.131 9 T CA 1.209 63.316 62.100 0.012 0.000 1.074 9 T CB 0.045 68.961 68.868 0.079 0.000 0.944 9 T HN 1.743 nan 8.240 nan 0.000 0.516 10 G N -0.190 108.588 108.800 -0.038 0.000 2.427 10 G HA2 0.436 4.397 3.960 0.002 0.000 0.306 10 G HA3 0.436 4.397 3.960 0.002 0.000 0.306 10 G C -1.337 173.551 174.900 -0.020 0.000 1.280 10 G CA -0.309 44.755 45.100 -0.060 0.000 0.837 10 G HN 0.175 nan 8.290 nan 0.000 0.482 11 T N -0.991 113.550 114.554 -0.021 0.000 2.909 11 T HA 0.523 4.874 4.350 0.002 0.000 0.286 11 T C 1.348 176.051 174.700 0.007 0.000 1.002 11 T CA 1.603 63.701 62.100 -0.003 0.000 1.074 11 T CB 0.475 69.338 68.868 -0.007 0.000 0.984 11 T HN 2.503 nan 8.240 nan 0.000 0.495 12 G N 2.150 110.960 108.800 0.017 0.000 2.143 12 G HA2 -0.249 3.712 3.960 0.002 0.000 0.248 12 G HA3 -0.249 3.712 3.960 0.002 0.000 0.248 12 G C 0.704 175.625 174.900 0.034 0.000 0.991 12 G CA 0.612 45.727 45.100 0.024 0.000 0.689 12 G HN 1.562 nan 8.290 nan 0.000 0.522 13 V N -3.135 116.803 119.914 0.039 0.000 3.650 13 V HA 0.637 4.758 4.120 0.002 0.000 0.271 13 V C 1.794 177.926 176.094 0.064 0.000 1.281 13 V CA 1.209 63.540 62.300 0.052 0.000 1.120 13 V CB 0.135 31.990 31.823 0.052 0.000 0.856 13 V HN 2.159 nan 8.190 nan 0.000 0.443 14 G N 0.600 109.439 108.800 0.065 0.000 2.154 14 G HA2 -0.221 3.740 3.960 0.002 0.000 0.186 14 G HA3 -0.221 3.740 3.960 0.002 0.000 0.186 14 G C 0.631 175.586 174.900 0.092 0.000 1.000 14 G CA 0.299 45.449 45.100 0.083 0.000 0.664 14 G HN 0.456 nan 8.290 nan 0.000 0.513 15 K N -0.174 120.271 120.400 0.076 0.000 2.044 15 K HA -0.112 4.209 4.320 0.002 0.000 0.210 15 K C 2.558 179.210 176.600 0.086 0.000 1.049 15 K CA 2.016 58.351 56.287 0.080 0.000 0.927 15 K CB -0.326 32.210 32.500 0.060 0.000 0.713 15 K HN 0.352 nan 8.250 nan 0.000 0.443 16 T N 0.914 115.510 114.554 0.071 0.000 2.708 16 T HA -0.116 4.235 4.350 0.002 0.000 0.266 16 T C 1.892 176.645 174.700 0.089 0.000 1.037 16 T CA 1.230 63.367 62.100 0.062 0.000 1.146 16 T CB -0.210 68.680 68.868 0.037 0.000 0.865 16 T HN 0.063 nan 8.240 nan 0.000 0.435 17 V N 1.275 121.259 119.914 0.117 0.000 2.515 17 V HA -0.092 4.029 4.120 0.002 0.000 0.250 17 V C 2.369 178.634 176.094 0.285 0.000 1.058 17 V CA 1.276 63.695 62.300 0.198 0.000 1.064 17 V CB -0.389 31.566 31.823 0.219 0.000 0.675 17 V HN 0.337 nan 8.190 nan 0.000 0.461 18 V N -0.890 119.156 119.914 0.219 0.000 2.427 18 V HA -0.249 3.872 4.120 0.002 0.000 0.248 18 V C 2.592 178.835 176.094 0.249 0.000 1.051 18 V CA 2.175 64.628 62.300 0.256 0.000 1.048 18 V CB -0.721 31.230 31.823 0.214 0.000 0.666 18 V HN 0.706 nan 8.190 nan 0.000 0.456 19 C N 0.236 119.638 119.300 0.171 0.000 2.429 19 C HA -0.106 4.355 4.460 0.002 0.000 0.277 19 C C 3.096 178.169 174.990 0.138 0.000 1.262 19 C CA 0.893 59.984 59.018 0.121 0.000 1.733 19 C CB -1.276 26.510 27.740 0.076 0.000 2.010 19 C HN 0.631 nan 8.230 nan 0.000 0.483 20 A N 0.258 123.181 122.820 0.172 0.000 1.933 20 A HA 0.066 4.387 4.320 0.002 0.000 0.218 20 A C 2.315 180.172 177.584 0.455 0.000 1.175 20 A CA 2.082 54.239 52.037 0.199 0.000 0.628 20 A CB -0.751 18.252 19.000 0.006 0.000 0.814 20 A HN 0.584 nan 8.150 nan 0.000 0.444 21 A N -0.819 122.321 122.820 0.533 0.000 1.930 21 A HA 0.118 4.439 4.320 0.002 0.000 0.215 21 A C 2.075 179.861 177.584 0.338 0.000 1.176 21 A CA 1.487 53.797 52.037 0.454 0.000 0.632 21 A CB -0.495 18.703 19.000 0.331 0.000 0.819 21 A HN 0.606 nan 8.150 nan 0.000 0.445 22 L N -0.104 121.227 121.223 0.181 0.000 2.056 22 L HA 0.007 4.348 4.340 0.002 0.000 0.207 22 L C 2.615 179.413 176.870 -0.121 0.000 1.078 22 L CA 2.085 56.780 54.840 -0.241 0.000 0.749 22 L CB -0.895 41.023 42.059 -0.236 0.000 0.901 22 L HN 0.327 nan 8.230 nan 0.000 0.433 23 A N -1.483 121.340 122.820 0.006 0.000 1.877 23 A HA -0.243 4.078 4.320 0.002 0.000 0.216 23 A C 2.530 180.137 177.584 0.038 0.000 1.186 23 A CA 2.067 54.110 52.037 0.010 0.000 0.620 23 A CB -1.256 17.766 19.000 0.037 0.000 0.822 23 A HN 0.527 nan 8.150 nan 0.000 0.443 24 S N -0.524 115.247 115.700 0.119 0.000 2.359 24 S HA -0.081 4.390 4.470 0.002 0.000 0.224 24 S C 2.213 176.863 174.600 0.083 0.000 1.035 24 S CA 1.719 60.001 58.200 0.137 0.000 1.018 24 S CB -0.534 62.824 63.200 0.263 0.000 0.876 24 S HN 0.851 nan 8.310 nan 0.000 0.448 25 A N 1.308 124.173 122.820 0.075 0.000 1.908 25 A HA 0.134 4.455 4.320 0.002 0.000 0.218 25 A C 2.453 180.031 177.584 -0.011 0.000 1.181 25 A CA 1.994 54.063 52.037 0.053 0.000 0.627 25 A CB -1.377 17.677 19.000 0.090 0.000 0.818 25 A HN 0.752 nan 8.150 nan 0.000 0.445 26 A N -0.268 122.512 122.820 -0.067 0.000 1.902 26 A HA -0.158 4.163 4.320 0.002 0.000 0.217 26 A C 2.232 179.791 177.584 -0.041 0.000 1.181 26 A CA 1.466 53.453 52.037 -0.084 0.000 0.623 26 A CB -0.492 18.435 19.000 -0.122 0.000 0.818 26 A HN 0.545 nan 8.150 nan 0.000 0.443 27 R N -0.510 119.980 120.500 -0.016 0.000 2.105 27 R HA -0.179 4.162 4.340 0.002 0.000 0.239 27 R C 2.328 178.631 176.300 0.006 0.000 1.135 27 R CA 1.780 57.879 56.100 -0.001 0.000 0.967 27 R CB -0.334 29.976 30.300 0.016 0.000 0.861 27 R HN 0.698 nan 8.270 nan 0.000 0.442 28 Q N -0.357 119.453 119.800 0.016 0.000 2.297 28 Q HA 0.020 4.361 4.340 0.002 0.000 0.204 28 Q C 1.676 177.683 176.000 0.011 0.000 0.962 28 Q CA 1.011 56.827 55.803 0.021 0.000 0.879 28 Q CB 0.205 28.964 28.738 0.035 0.000 0.947 28 Q HN 0.308 nan 8.270 nan 0.000 0.462 29 A N 0.315 123.135 122.820 0.000 0.000 2.238 29 A HA 0.289 4.610 4.320 0.002 0.000 0.208 29 A C 1.365 178.940 177.584 -0.015 0.000 1.177 29 A CA 0.679 52.711 52.037 -0.008 0.000 0.804 29 A CB -0.393 18.594 19.000 -0.021 0.000 0.823 29 A HN 0.420 nan 8.150 nan 0.000 0.482 30 G N -0.743 108.049 108.800 -0.012 0.000 2.160 30 G HA2 -0.214 3.747 3.960 0.002 0.000 0.244 30 G HA3 -0.214 3.747 3.960 0.002 0.000 0.244 30 G C -0.047 174.839 174.900 -0.023 0.000 1.022 30 G CA 0.301 45.393 45.100 -0.014 0.000 0.741 30 G HN 0.495 nan 8.290 nan 0.000 0.508 31 I N 0.552 121.103 120.570 -0.032 0.000 2.359 31 I HA 0.309 4.480 4.170 0.002 0.000 0.294 31 I C 0.208 176.303 176.117 -0.036 0.000 0.987 31 I CA -0.892 60.383 61.300 -0.043 0.000 1.225 31 I CB 1.377 39.337 38.000 -0.067 0.000 1.366 31 I HN 0.056 nan 8.210 nan 0.000 0.466 32 D N 5.546 125.926 120.400 -0.034 0.000 2.389 32 D HA 0.302 4.943 4.640 0.002 0.000 0.247 32 D C -0.916 175.363 176.300 -0.035 0.000 1.128 32 D CA 0.236 54.219 54.000 -0.028 0.000 0.884 32 D CB 1.096 41.881 40.800 -0.025 0.000 1.194 32 D HN 0.104 nan 8.370 nan 0.000 0.441 33 V N 2.528 122.425 119.914 -0.029 0.000 2.588 33 V HA 0.752 4.872 4.120 0.002 0.000 0.304 33 V C -0.047 176.033 176.094 -0.023 0.000 1.042 33 V CA -0.948 61.333 62.300 -0.031 0.000 0.877 33 V CB 1.413 33.219 31.823 -0.028 0.000 0.996 33 V HN 0.754 nan 8.190 nan 0.000 0.425 34 A N 4.123 126.928 122.820 -0.025 0.000 2.350 34 A HA 0.925 5.246 4.320 0.002 0.000 0.324 34 A C -1.013 176.562 177.584 -0.016 0.000 1.118 34 A CA -0.614 51.411 52.037 -0.019 0.000 0.783 34 A CB 1.828 20.816 19.000 -0.020 0.000 1.236 34 A HN 0.695 nan 8.150 nan 0.000 0.457 35 V N 1.257 121.165 119.914 -0.011 0.000 2.444 35 V HA 0.407 4.528 4.120 0.002 0.000 0.294 35 V C -0.476 175.616 176.094 -0.004 0.000 1.022 35 V CA -0.622 61.675 62.300 -0.005 0.000 0.850 35 V CB 1.249 33.072 31.823 -0.000 0.000 0.992 35 V HN 1.035 nan 8.190 nan 0.000 0.426 36 C N 5.854 125.153 119.300 -0.001 0.000 2.322 36 C HA 0.705 5.165 4.460 0.002 0.000 0.324 36 C C 0.029 175.023 174.990 0.007 0.000 1.284 36 C CA -0.745 58.273 59.018 0.001 0.000 1.606 36 C CB 0.357 28.096 27.740 -0.001 0.000 2.251 36 C HN 0.978 nan 8.230 nan 0.000 0.502 37 K N 7.763 128.168 120.400 0.009 0.000 2.530 37 K HA 0.396 4.717 4.320 0.002 0.000 0.230 37 K C -1.658 174.953 176.600 0.018 0.000 1.002 37 K CA -1.378 54.919 56.287 0.015 0.000 1.014 37 K CB 1.142 33.651 32.500 0.016 0.000 1.286 37 K HN 0.468 nan 8.250 nan 0.000 0.480 38 P HA -0.173 nan 4.420 nan 0.000 0.216 38 P C -0.152 177.173 177.300 0.043 0.000 1.153 38 P CA 0.786 63.902 63.100 0.026 0.000 0.858 38 P CB 0.187 31.904 31.700 0.028 0.000 0.789 39 V N -0.206 119.744 119.914 0.059 0.000 2.638 39 V HA 0.438 4.559 4.120 0.002 0.000 0.306 39 V C -0.436 175.716 176.094 0.097 0.000 1.052 39 V CA -0.606 61.757 62.300 0.105 0.000 0.885 39 V CB 1.837 33.745 31.823 0.143 0.000 0.999 39 V HN -0.044 nan 8.190 nan 0.000 0.424 40 Q N 3.126 122.995 119.800 0.114 0.000 2.321 40 Q HA 0.723 5.064 4.340 0.002 0.000 0.270 40 Q C -0.457 175.630 176.000 0.145 0.000 1.032 40 Q CA -0.285 55.571 55.803 0.089 0.000 0.784 40 Q CB 2.246 31.009 28.738 0.040 0.000 1.264 40 Q HN 0.984 nan 8.270 nan 0.000 0.448 41 T N -0.093 114.533 114.554 0.120 0.000 2.949 41 T HA 0.785 5.136 4.350 0.002 0.000 0.287 41 T C 0.554 175.296 174.700 0.071 0.000 1.034 41 T CA -0.319 61.861 62.100 0.133 0.000 1.018 41 T CB 1.471 70.392 68.868 0.089 0.000 1.135 41 T HN 1.472 nan 8.240 nan 0.000 0.532 42 G N 0.887 109.724 108.800 0.061 0.000 2.248 42 G HA2 -0.222 3.739 3.960 0.002 0.000 0.263 42 G HA3 -0.222 3.739 3.960 0.002 0.000 0.263 42 G C 0.415 175.330 174.900 0.025 0.000 1.082 42 G CA 0.411 45.529 45.100 0.030 0.000 0.863 42 G HN 1.607 nan 8.290 nan 0.000 0.495 43 T N -3.839 110.733 114.554 0.030 0.000 3.188 43 T HA 0.619 4.970 4.350 0.002 0.000 0.250 43 T C 1.821 176.528 174.700 0.011 0.000 1.077 43 T CA 1.026 63.136 62.100 0.015 0.000 0.967 43 T CB 0.878 69.749 68.868 0.006 0.000 1.006 43 T HN 1.347 nan 8.240 nan 0.000 0.552 44 A N 1.398 124.226 122.820 0.013 0.000 2.055 44 A HA 0.377 4.698 4.320 0.002 0.000 0.205 44 A C 2.362 179.949 177.584 0.005 0.000 1.235 44 A CA -0.241 51.802 52.037 0.010 0.000 0.822 44 A CB -0.124 18.884 19.000 0.013 0.000 0.903 44 A HN 0.327 nan 8.150 nan 0.000 0.473 45 R N -0.677 119.826 120.500 0.005 0.000 2.193 45 R HA -0.029 4.312 4.340 0.002 0.000 0.229 45 R C 1.319 177.620 176.300 0.003 0.000 1.110 45 R CA 0.972 57.074 56.100 0.003 0.000 0.988 45 R CB -0.153 30.148 30.300 0.002 0.000 0.871 45 R HN 0.773 nan 8.270 nan 0.000 0.458 46 G N 1.019 109.821 108.800 0.003 0.000 2.144 46 G HA2 -0.179 3.782 3.960 0.002 0.000 0.218 46 G HA3 -0.179 3.782 3.960 0.002 0.000 0.218 46 G C -0.620 174.281 174.900 0.001 0.000 0.988 46 G CA -0.102 44.998 45.100 0.001 0.000 0.659 46 G HN 0.257 nan 8.290 nan 0.000 0.522 47 D N 1.006 121.409 120.400 0.005 0.000 2.425 47 D HA 0.475 5.116 4.640 0.002 0.000 0.247 47 D C -0.145 176.157 176.300 0.004 0.000 1.147 47 D CA 0.849 54.853 54.000 0.006 0.000 0.879 47 D CB 1.385 42.192 40.800 0.012 0.000 1.179 47 D HN 0.217 nan 8.370 nan 0.000 0.456 48 D N 1.476 121.876 120.400 0.000 0.000 2.362 48 D HA 0.070 4.711 4.640 0.002 0.000 0.232 48 D C -0.176 176.120 176.300 -0.006 0.000 1.329 48 D CA -0.429 53.569 54.000 -0.003 0.000 0.944 48 D CB 0.628 41.422 40.800 -0.009 0.000 1.471 48 D HN -0.052 nan 8.370 nan 0.000 0.533 49 D N 2.080 122.479 120.400 -0.001 0.000 2.144 49 D HA -0.036 4.605 4.640 0.002 0.000 0.200 49 D C 2.145 178.439 176.300 -0.011 0.000 0.978 49 D CA 0.564 54.562 54.000 -0.002 0.000 0.833 49 D CB 0.398 41.203 40.800 0.009 0.000 0.961 49 D HN 0.455 nan 8.370 nan 0.000 0.470 50 L N 0.606 121.823 121.223 -0.009 0.000 2.093 50 L HA -0.118 4.223 4.340 0.002 0.000 0.208 50 L C 2.464 179.320 176.870 -0.023 0.000 1.085 50 L CA 0.949 55.781 54.840 -0.013 0.000 0.755 50 L CB -0.348 41.705 42.059 -0.010 0.000 0.904 50 L HN -0.016 nan 8.230 nan 0.000 0.435 51 A N -0.294 122.512 122.820 -0.024 0.000 1.877 51 A HA -0.229 4.092 4.320 0.002 0.000 0.216 51 A C 2.185 179.742 177.584 -0.045 0.000 1.186 51 A CA 1.562 53.581 52.037 -0.030 0.000 0.620 51 A CB -0.461 18.524 19.000 -0.024 0.000 0.822 51 A HN 0.393 nan 8.150 nan 0.000 0.443 52 E N -0.379 119.792 120.200 -0.048 0.000 2.065 52 E HA -0.191 4.160 4.350 0.002 0.000 0.201 52 E C 2.046 178.579 176.600 -0.113 0.000 1.016 52 E CA 1.771 58.126 56.400 -0.075 0.000 0.818 52 E CB -0.333 29.332 29.700 -0.057 0.000 0.749 52 E HN 0.397 nan 8.360 nan 0.000 0.453 53 V N 0.582 120.448 119.914 -0.080 0.000 2.392 53 V HA -0.239 3.882 4.120 0.002 0.000 0.249 53 V C 2.326 178.371 176.094 -0.080 0.000 1.059 53 V CA 1.966 64.219 62.300 -0.079 0.000 1.051 53 V CB -1.011 30.794 31.823 -0.030 0.000 0.658 53 V HN 0.413 nan 8.190 nan 0.000 0.455 54 G N -0.745 108.018 108.800 -0.061 0.000 2.433 54 G HA2 -0.260 3.701 3.960 0.002 0.000 0.216 54 G HA3 -0.260 3.701 3.960 0.002 0.000 0.216 54 G C 1.767 176.630 174.900 -0.062 0.000 1.186 54 G CA 0.743 45.815 45.100 -0.048 0.000 0.779 54 G HN 0.354 nan 8.290 nan 0.000 0.543 55 R N -0.369 120.083 120.500 -0.081 0.000 2.075 55 R HA 0.099 4.440 4.340 0.002 0.000 0.232 55 R C 2.641 178.860 176.300 -0.134 0.000 1.126 55 R CA 0.969 57.017 56.100 -0.087 0.000 0.963 55 R CB -0.301 29.948 30.300 -0.086 0.000 0.858 55 R HN 0.385 nan 8.270 nan 0.000 0.435 56 L N -1.019 120.057 121.223 -0.247 0.000 2.127 56 L HA 0.011 4.351 4.340 0.002 0.000 0.203 56 L C 2.149 178.862 176.870 -0.261 0.000 1.080 56 L CA 1.180 55.733 54.840 -0.478 0.000 0.768 56 L CB -0.088 41.341 42.059 -1.051 0.000 0.924 56 L HN 0.165 nan 8.230 nan 0.000 0.444 57 A N -1.385 121.356 122.820 -0.133 0.000 2.382 57 A HA 0.414 4.735 4.320 0.002 0.000 0.228 57 A C 1.597 179.195 177.584 0.024 0.000 1.217 57 A CA 0.560 52.616 52.037 0.031 0.000 0.923 57 A CB 0.236 19.282 19.000 0.076 0.000 0.979 57 A HN 0.419 nan 8.150 nan 0.000 0.515 58 G N -0.576 108.218 108.800 -0.009 0.000 2.155 58 G HA2 -0.214 3.747 3.960 0.002 0.000 0.257 58 G HA3 -0.214 3.747 3.960 0.002 0.000 0.257 58 G C 0.300 175.199 174.900 -0.002 0.000 0.983 58 G CA 0.270 45.368 45.100 -0.002 0.000 0.676 58 G HN 0.808 nan 8.290 nan 0.000 0.528 59 V N 1.080 120.991 119.914 -0.005 0.000 2.655 59 V HA 0.400 4.521 4.120 0.002 0.000 0.300 59 V C 1.787 177.875 176.094 -0.010 0.000 1.044 59 V CA 1.423 63.719 62.300 -0.006 0.000 1.095 59 V CB 1.306 33.125 31.823 -0.005 0.000 0.952 59 V HN 0.788 nan 8.190 nan 0.000 0.485 60 T N 0.447 114.995 114.554 -0.009 0.000 2.969 60 T HA 0.108 4.459 4.350 0.002 0.000 0.250 60 T C 0.629 175.323 174.700 -0.011 0.000 1.021 60 T CA -0.268 61.826 62.100 -0.011 0.000 1.003 60 T CB 0.281 69.144 68.868 -0.009 0.000 1.040 60 T HN 0.491 nan 8.240 nan 0.000 0.492 61 Q N 2.028 121.821 119.800 -0.011 0.000 2.534 61 Q HA 0.441 4.782 4.340 0.002 0.000 0.223 61 Q C -0.936 175.057 176.000 -0.012 0.000 1.239 61 Q CA 0.223 56.019 55.803 -0.012 0.000 0.936 61 Q CB 0.218 28.948 28.738 -0.013 0.000 1.457 61 Q HN 0.594 nan 8.270 nan 0.000 0.547 62 L N 1.360 122.576 121.223 -0.012 0.000 2.377 62 L HA 0.685 5.026 4.340 0.002 0.000 0.270 62 L C -0.391 176.473 176.870 -0.010 0.000 0.991 62 L CA -0.797 54.036 54.840 -0.011 0.000 0.851 62 L CB 1.685 43.736 42.059 -0.013 0.000 1.218 62 L HN 0.328 nan 8.230 nan 0.000 0.420 63 A N 2.367 125.182 122.820 -0.009 0.000 2.342 63 A HA 0.969 5.290 4.320 0.002 0.000 0.323 63 A C -0.101 177.479 177.584 -0.006 0.000 1.125 63 A CA -0.292 51.740 52.037 -0.009 0.000 0.785 63 A CB 1.651 20.646 19.000 -0.009 0.000 1.221 63 A HN 0.713 nan 8.150 nan 0.000 0.463 64 G N -0.350 108.445 108.800 -0.008 0.000 2.708 64 G HA2 0.544 4.505 3.960 0.002 0.000 0.289 64 G HA3 0.544 4.505 3.960 0.002 0.000 0.289 64 G C -0.308 174.586 174.900 -0.010 0.000 1.416 64 G CA -0.497 44.599 45.100 -0.006 0.000 0.829 64 G HN 0.621 nan 8.290 nan 0.000 0.480 65 L N -0.548 120.670 121.223 -0.008 0.000 2.806 65 L HA 0.574 4.914 4.340 0.002 0.000 0.242 65 L C 0.908 177.756 176.870 -0.035 0.000 1.068 65 L CA 0.519 55.351 54.840 -0.012 0.000 0.923 65 L CB 0.778 42.840 42.059 0.006 0.000 1.364 65 L HN 0.699 nan 8.230 nan 0.000 0.511 66 A N 0.532 123.325 122.820 -0.045 0.000 2.594 66 A HA 0.824 5.145 4.320 0.002 0.000 0.295 66 A C -1.215 176.260 177.584 -0.182 0.000 1.071 66 A CA -0.482 51.467 52.037 -0.146 0.000 0.685 66 A CB 1.553 20.496 19.000 -0.095 0.000 1.285 66 A HN 0.109 nan 8.150 nan 0.000 0.405 67 R N 0.469 120.740 120.500 -0.381 0.000 2.533 67 R HA 0.524 4.865 4.340 0.002 0.000 0.288 67 R C -2.100 173.958 176.300 -0.403 0.000 1.039 67 R CA -0.385 55.571 56.100 -0.240 0.000 0.909 67 R CB 1.873 32.094 30.300 -0.131 0.000 1.195 67 R HN 0.671 nan 8.270 nan 0.000 0.438 68 Y N 2.589 122.893 120.300 0.006 0.000 2.364 68 Y HA 0.291 4.842 4.550 0.002 0.000 0.340 68 Y C -1.468 174.436 175.900 0.006 0.000 0.975 68 Y CA -2.229 55.878 58.100 0.011 0.000 1.089 68 Y CB 1.589 40.056 38.460 0.013 0.000 1.192 68 Y HN 0.414 nan 8.280 nan 0.000 0.454 69 P HA -0.155 nan 4.420 nan 0.000 0.215 69 P C -0.121 177.213 177.300 0.057 0.000 1.157 69 P CA 1.263 64.408 63.100 0.076 0.000 0.863 69 P CB 0.437 32.180 31.700 0.070 0.000 0.787 70 Q N 1.017 120.848 119.800 0.051 0.000 2.311 70 Q HA 0.098 4.439 4.340 0.002 0.000 0.272 70 Q C -1.835 174.153 176.000 -0.020 0.000 1.012 70 Q CA -1.407 54.372 55.803 -0.040 0.000 0.891 70 Q CB -0.031 28.606 28.738 -0.168 0.000 1.201 70 Q HN 0.264 nan 8.270 nan 0.000 0.391 71 P HA 0.103 nan 4.420 nan 0.000 0.226 71 P C -0.598 176.681 177.300 -0.035 0.000 1.783 71 P CA 0.470 63.557 63.100 -0.021 0.000 0.980 71 P CB -0.027 31.661 31.700 -0.020 0.000 1.967 72 M N 0.220 119.796 119.600 -0.041 0.000 2.755 72 M HA 0.625 5.106 4.480 0.002 0.000 0.298 72 M C 0.190 176.458 176.300 -0.054 0.000 1.251 72 M CA -1.342 53.925 55.300 -0.055 0.000 0.817 72 M CB 1.988 34.541 32.600 -0.079 0.000 1.760 72 M HN -0.087 nan 8.290 nan 0.000 0.473 73 A N 1.143 123.929 122.820 -0.057 0.000 2.531 73 A HA 0.245 4.566 4.320 0.002 0.000 0.236 73 A C -1.884 175.637 177.584 -0.105 0.000 1.062 73 A CA -0.865 51.135 52.037 -0.062 0.000 0.760 73 A CB -0.762 18.206 19.000 -0.054 0.000 0.995 73 A HN 0.585 nan 8.150 nan 0.000 0.501 74 P HA -0.293 nan 4.420 nan 0.000 0.217 74 P C 1.618 178.734 177.300 -0.306 0.000 1.158 74 P CA 2.811 65.784 63.100 -0.212 0.000 0.887 74 P CB 0.083 31.721 31.700 -0.103 0.000 0.792 75 A N -0.772 121.942 122.820 -0.176 0.000 1.969 75 A HA -0.031 4.290 4.320 0.002 0.000 0.218 75 A C 2.298 179.798 177.584 -0.140 0.000 1.169 75 A CA 1.934 53.882 52.037 -0.149 0.000 0.635 75 A CB -1.408 17.543 19.000 -0.082 0.000 0.810 75 A HN 0.220 nan 8.150 nan 0.000 0.445 76 A N -0.086 122.661 122.820 -0.121 0.000 1.872 76 A HA 0.259 4.580 4.320 0.002 0.000 0.214 76 A C 2.506 180.037 177.584 -0.089 0.000 1.187 76 A CA 1.760 53.748 52.037 -0.081 0.000 0.614 76 A CB -1.042 17.920 19.000 -0.064 0.000 0.826 76 A HN 0.989 nan 8.150 nan 0.000 0.442 77 A N 0.151 122.871 122.820 -0.167 0.000 1.892 77 A HA 0.064 4.385 4.320 0.002 0.000 0.218 77 A C 2.526 179.983 177.584 -0.212 0.000 1.188 77 A CA 2.458 54.388 52.037 -0.179 0.000 0.631 77 A CB -1.143 17.704 19.000 -0.254 0.000 0.822 77 A HN 1.079 nan 8.150 nan 0.000 0.447 78 A N -0.713 121.817 122.820 -0.483 0.000 1.858 78 A HA -0.217 4.104 4.320 0.002 0.000 0.216 78 A C 2.059 179.618 177.584 -0.041 0.000 1.190 78 A CA 1.831 53.675 52.037 -0.322 0.000 0.617 78 A CB -0.656 18.137 19.000 -0.344 0.000 0.827 78 A HN 0.637 nan 8.150 nan 0.000 0.443 79 E N -1.339 118.835 120.200 -0.044 0.000 2.160 79 E HA -0.259 4.092 4.350 0.002 0.000 0.195 79 E C 1.948 178.576 176.600 0.046 0.000 0.991 79 E CA 1.063 57.465 56.400 0.004 0.000 0.810 79 E CB -0.254 29.444 29.700 -0.004 0.000 0.742 79 E HN 0.814 nan 8.360 nan 0.000 0.466 80 H N -0.697 118.360 119.070 -0.021 0.000 2.423 80 H HA -0.005 4.552 4.556 0.001 0.000 0.297 80 H C 1.558 176.901 175.328 0.024 0.000 1.075 80 H CA 1.416 57.465 56.048 0.001 0.000 1.342 80 H CB 0.300 30.063 29.762 0.001 0.000 1.395 80 H HN 0.220 nan 8.280 nan 0.000 0.530 81 A N -0.203 122.685 122.820 0.112 0.000 2.147 81 A HA 0.239 4.560 4.320 0.002 0.000 0.211 81 A C 1.694 179.304 177.584 0.044 0.000 1.160 81 A CA 0.907 53.005 52.037 0.102 0.000 0.781 81 A CB -0.257 18.877 19.000 0.223 0.000 0.842 81 A HN 0.556 nan 8.150 nan 0.000 0.475 82 G N -0.903 107.918 108.800 0.034 0.000 2.256 82 G HA2 -0.208 3.753 3.960 0.002 0.000 0.272 82 G HA3 -0.208 3.753 3.960 0.002 0.000 0.272 82 G C -0.129 174.802 174.900 0.051 0.000 1.076 82 G CA 0.540 45.654 45.100 0.023 0.000 0.882 82 G HN 0.447 nan 8.290 nan 0.000 0.497 83 M N 0.078 119.734 119.600 0.093 0.000 2.164 83 M HA 0.560 5.040 4.480 0.002 0.000 0.260 83 M C 0.377 176.774 176.300 0.162 0.000 0.974 83 M CA -0.288 55.087 55.300 0.126 0.000 1.020 83 M CB 1.965 34.660 32.600 0.159 0.000 1.903 83 M HN 0.660 nan 8.290 nan 0.000 0.469 84 A N 3.536 126.418 122.820 0.103 0.000 2.475 84 A HA 0.469 4.790 4.320 0.002 0.000 0.239 84 A C 0.028 177.700 177.584 0.146 0.000 1.087 84 A CA -0.040 52.048 52.037 0.085 0.000 0.779 84 A CB 0.298 19.330 19.000 0.052 0.000 1.036 84 A HN 0.870 nan 8.150 nan 0.000 0.506 85 L N 1.256 122.537 121.223 0.097 0.000 2.472 85 L HA 0.234 4.575 4.340 0.002 0.000 0.260 85 L C -1.511 175.421 176.870 0.103 0.000 1.209 85 L CA -1.626 53.291 54.840 0.129 0.000 0.817 85 L CB -0.144 41.942 42.059 0.046 0.000 1.106 85 L HN 0.531 nan 8.230 nan 0.000 0.479 86 P HA 0.059 nan 4.420 nan 0.000 0.278 86 P C -1.077 176.248 177.300 0.042 0.000 1.270 86 P CA -0.326 62.811 63.100 0.062 0.000 0.800 86 P CB 0.334 32.067 31.700 0.055 0.000 1.142 87 A N -0.601 122.236 122.820 0.028 0.000 2.337 87 A HA 0.409 4.730 4.320 0.002 0.000 0.331 87 A C 1.522 179.115 177.584 0.016 0.000 1.137 87 A CA -0.635 51.414 52.037 0.020 0.000 0.807 87 A CB 0.667 19.676 19.000 0.016 0.000 1.250 87 A HN 0.528 nan 8.150 nan 0.000 0.468 88 R N 0.024 120.531 120.500 0.013 0.000 2.113 88 R HA -0.201 4.140 4.340 0.002 0.000 0.244 88 R C 0.607 176.911 176.300 0.007 0.000 1.142 88 R CA 2.539 58.645 56.100 0.010 0.000 0.953 88 R CB -0.165 30.140 30.300 0.007 0.000 0.860 88 R HN 0.821 nan 8.270 nan 0.000 0.438 89 D N -0.088 120.315 120.400 0.006 0.000 2.183 89 D HA -0.122 4.519 4.640 0.002 0.000 0.203 89 D C 1.898 178.199 176.300 0.003 0.000 0.969 89 D CA 0.753 54.755 54.000 0.003 0.000 0.842 89 D CB -0.177 40.624 40.800 0.002 0.000 0.957 89 D HN 0.379 nan 8.370 nan 0.000 0.484 90 Q N 0.080 119.883 119.800 0.005 0.000 2.096 90 Q HA -0.167 4.174 4.340 0.002 0.000 0.208 90 Q C 2.291 178.294 176.000 0.005 0.000 0.993 90 Q CA 1.119 56.925 55.803 0.006 0.000 0.862 90 Q CB -0.027 28.717 28.738 0.010 0.000 0.915 90 Q HN 0.363 nan 8.270 nan 0.000 0.416 91 I N -0.738 119.837 120.570 0.008 0.000 2.233 91 I HA -0.220 3.951 4.170 0.002 0.000 0.243 91 I C 2.198 178.316 176.117 0.001 0.000 1.093 91 I CA 0.631 61.935 61.300 0.007 0.000 1.380 91 I CB -0.245 37.762 38.000 0.012 0.000 1.067 91 I HN 0.045 nan 8.210 nan 0.000 0.413 92 V N 1.127 121.041 119.914 -0.000 0.000 2.407 92 V HA -0.253 3.868 4.120 0.002 0.000 0.248 92 V C 2.593 178.681 176.094 -0.010 0.000 1.055 92 V CA 1.835 64.131 62.300 -0.006 0.000 1.049 92 V CB -0.733 31.086 31.823 -0.005 0.000 0.662 92 V HN 0.371 nan 8.190 nan 0.000 0.455 93 R N -0.762 119.733 120.500 -0.008 0.000 2.073 93 R HA -0.011 4.330 4.340 0.002 0.000 0.229 93 R C 2.358 178.652 176.300 -0.011 0.000 1.120 93 R CA 1.117 57.211 56.100 -0.010 0.000 0.967 93 R CB -0.464 29.831 30.300 -0.007 0.000 0.862 93 R HN 0.407 nan 8.270 nan 0.000 0.436 94 L N 1.235 122.453 121.223 -0.008 0.000 1.997 94 L HA -0.273 4.067 4.340 0.002 0.000 0.216 94 L C 2.253 179.117 176.870 -0.012 0.000 1.074 94 L CA 1.797 56.633 54.840 -0.008 0.000 0.763 94 L CB -0.276 41.781 42.059 -0.005 0.000 0.890 94 L HN 0.215 nan 8.230 nan 0.000 0.434 95 I N -0.326 120.237 120.570 -0.012 0.000 2.226 95 I HA -0.267 3.904 4.170 0.002 0.000 0.245 95 I C 2.704 178.807 176.117 -0.024 0.000 1.100 95 I CA 1.179 62.469 61.300 -0.016 0.000 1.374 95 I CB -0.474 37.518 38.000 -0.014 0.000 1.057 95 I HN 0.323 nan 8.210 nan 0.000 0.413 96 A N 0.127 122.932 122.820 -0.026 0.000 2.014 96 A HA -0.184 4.137 4.320 0.002 0.000 0.218 96 A C 1.892 179.458 177.584 -0.030 0.000 1.163 96 A CA 1.590 53.606 52.037 -0.034 0.000 0.652 96 A CB -0.417 18.562 19.000 -0.034 0.000 0.808 96 A HN 0.326 nan 8.150 nan 0.000 0.449 97 D N 0.113 120.500 120.400 -0.022 0.000 2.149 97 D HA -0.071 4.570 4.640 0.002 0.000 0.201 97 D C 1.939 178.227 176.300 -0.020 0.000 0.972 97 D CA 0.751 54.739 54.000 -0.019 0.000 0.835 97 D CB -0.225 40.566 40.800 -0.015 0.000 0.966 97 D HN 0.438 nan 8.370 nan 0.000 0.476 98 L N 0.487 121.697 121.223 -0.021 0.000 2.046 98 L HA -0.124 4.217 4.340 0.002 0.000 0.208 98 L C 0.863 177.718 176.870 -0.025 0.000 1.077 98 L CA 0.482 55.309 54.840 -0.021 0.000 0.747 98 L CB -0.415 41.632 42.059 -0.020 0.000 0.896 98 L HN -0.041 nan 8.230 nan 0.000 0.432 99 D N 0.380 120.761 120.400 -0.031 0.000 2.455 99 D HA 0.149 4.790 4.640 0.002 0.000 0.241 99 D C -0.112 176.168 176.300 -0.032 0.000 1.138 99 D CA 0.281 54.259 54.000 -0.037 0.000 0.877 99 D CB 0.574 41.345 40.800 -0.049 0.000 1.187 99 D HN 0.137 nan 8.370 nan 0.000 0.451 100 R N 1.514 121.996 120.500 -0.031 0.000 2.747 100 R HA 0.580 4.920 4.340 0.002 0.000 0.272 100 R C -2.782 173.504 176.300 -0.024 0.000 1.032 100 R CA -1.832 54.253 56.100 -0.025 0.000 0.896 100 R CB -0.081 30.207 30.300 -0.020 0.000 1.253 100 R HN 0.143 nan 8.270 nan 0.000 0.461 101 P HA 0.109 nan 4.420 nan 0.000 0.268 101 P C 0.487 177.775 177.300 -0.021 0.000 1.204 101 P CA 1.060 64.152 63.100 -0.015 0.000 0.768 101 P CB 0.765 32.460 31.700 -0.009 0.000 0.842 102 G N 1.896 110.681 108.800 -0.026 0.000 2.212 102 G HA2 -0.312 3.649 3.960 0.002 0.000 0.266 102 G HA3 -0.312 3.649 3.960 0.002 0.000 0.266 102 G C 0.374 175.249 174.900 -0.041 0.000 0.978 102 G CA 0.303 45.384 45.100 -0.033 0.000 0.632 102 G HN 0.745 nan 8.290 nan 0.000 0.537 103 R N 0.184 120.661 120.500 -0.040 0.000 2.349 103 R HA 0.682 5.023 4.340 0.002 0.000 0.299 103 R C 0.028 176.294 176.300 -0.056 0.000 1.027 103 R CA -0.800 55.273 56.100 -0.044 0.000 0.958 103 R CB 0.523 30.802 30.300 -0.035 0.000 1.047 103 R HN 0.183 nan 8.270 nan 0.000 0.468 104 L N 4.622 125.805 121.223 -0.066 0.000 2.257 104 L HA 0.350 4.691 4.340 0.002 0.000 0.290 104 L C -0.915 175.919 176.870 -0.061 0.000 1.044 104 L CA -0.239 54.553 54.840 -0.080 0.000 0.810 104 L CB 1.586 43.579 42.059 -0.110 0.000 1.193 104 L HN 0.812 nan 8.230 nan 0.000 0.425 105 T N 6.191 120.713 114.554 -0.053 0.000 2.749 105 T HA 0.472 4.823 4.350 0.002 0.000 0.287 105 T C -0.061 174.620 174.700 -0.033 0.000 0.970 105 T CA -0.309 61.767 62.100 -0.039 0.000 0.980 105 T CB 0.993 69.841 68.868 -0.035 0.000 0.924 105 T HN 0.387 nan 8.240 nan 0.000 0.456 106 L N 3.580 124.790 121.223 -0.022 0.000 2.307 106 L HA 0.656 4.997 4.340 0.002 0.000 0.284 106 L C -0.548 176.323 176.870 0.001 0.000 1.023 106 L CA -1.138 53.696 54.840 -0.009 0.000 0.810 106 L CB 1.737 43.794 42.059 -0.004 0.000 1.231 106 L HN 0.326 nan 8.230 nan 0.000 0.423 107 V N 2.361 122.280 119.914 0.009 0.000 2.409 107 V HA 0.323 4.444 4.120 0.002 0.000 0.291 107 V C -0.147 175.961 176.094 0.023 0.000 1.020 107 V CA -0.644 61.663 62.300 0.013 0.000 0.848 107 V CB 1.690 33.519 31.823 0.010 0.000 0.990 107 V HN 0.729 nan 8.190 nan 0.000 0.430 108 E N 3.002 123.216 120.200 0.024 0.000 2.175 108 E HA 0.622 4.973 4.350 0.002 0.000 0.278 108 E C 0.375 176.991 176.600 0.027 0.000 0.969 108 E CA -0.304 56.114 56.400 0.030 0.000 0.796 108 E CB 1.869 31.589 29.700 0.032 0.000 1.104 108 E HN 0.800 nan 8.360 nan 0.000 0.395 109 G N 2.303 111.120 108.800 0.027 0.000 2.531 109 G HA2 0.552 4.513 3.960 0.002 0.000 0.253 109 G HA3 0.552 4.513 3.960 0.002 0.000 0.253 109 G C -0.892 174.023 174.900 0.024 0.000 1.439 109 G CA -0.143 44.971 45.100 0.024 0.000 1.056 109 G HN 0.589 nan 8.290 nan 0.000 0.555 110 A N -1.531 121.300 122.820 0.019 0.000 2.318 110 A HA 0.748 5.069 4.320 0.002 0.000 0.317 110 A C 0.866 178.454 177.584 0.006 0.000 1.159 110 A CA 0.672 52.719 52.037 0.016 0.000 0.799 110 A CB 0.460 19.470 19.000 0.017 0.000 1.194 110 A HN 2.491 nan 8.150 nan 0.000 0.479 111 G N 1.901 110.704 108.800 0.004 0.000 2.582 111 G HA2 0.145 4.105 3.960 0.002 0.000 0.288 111 G HA3 0.145 4.105 3.960 0.002 0.000 0.288 111 G C 0.803 175.700 174.900 -0.005 0.000 1.247 111 G CA 0.394 45.491 45.100 -0.005 0.000 0.972 111 G HN 2.017 nan 8.290 nan 0.000 0.557 112 G N -1.772 107.017 108.800 -0.018 0.000 2.580 112 G HA2 0.571 4.532 3.960 0.002 0.000 0.278 112 G HA3 0.571 4.532 3.960 0.002 0.000 0.278 112 G C 1.200 176.095 174.900 -0.008 0.000 1.212 112 G CA 0.338 45.427 45.100 -0.018 0.000 0.939 112 G HN 1.414 nan 8.290 nan 0.000 0.513 113 L N -0.616 120.606 121.223 -0.001 0.000 2.081 113 L HA -0.044 4.297 4.340 0.002 0.000 0.212 113 L C 2.099 178.971 176.870 0.002 0.000 1.080 113 L CA 1.596 56.439 54.840 0.006 0.000 0.754 113 L CB -0.243 41.823 42.059 0.011 0.000 0.893 113 L HN 0.330 nan 8.230 nan 0.000 0.433 114 L N -1.044 120.176 121.223 -0.005 0.000 2.628 114 L HA 0.209 4.550 4.340 0.002 0.000 0.229 114 L C 0.318 177.182 176.870 -0.009 0.000 1.137 114 L CA 0.043 54.880 54.840 -0.005 0.000 0.909 114 L CB -0.413 41.643 42.059 -0.006 0.000 1.137 114 L HN -0.159 nan 8.230 nan 0.000 0.470 115 V N 0.827 120.734 119.914 -0.011 0.000 2.585 115 V HA -0.046 4.075 4.120 0.002 0.000 0.296 115 V C 0.936 177.022 176.094 -0.012 0.000 1.035 115 V CA -0.362 61.929 62.300 -0.015 0.000 1.084 115 V CB 0.740 32.553 31.823 -0.016 0.000 0.953 115 V HN 0.332 nan 8.190 nan 0.000 0.483 116 E N 4.191 124.380 120.200 -0.018 0.000 2.324 116 E HA 0.161 4.512 4.350 0.002 0.000 0.271 116 E C 0.228 176.818 176.600 -0.017 0.000 1.028 116 E CA -0.202 56.188 56.400 -0.016 0.000 0.890 116 E CB 0.594 30.281 29.700 -0.022 0.000 1.004 116 E HN 0.667 nan 8.360 nan 0.000 0.431 117 L N 3.084 124.305 121.223 -0.004 0.000 2.717 117 L HA 0.430 4.771 4.340 0.002 0.000 0.239 117 L C 0.356 177.238 176.870 0.019 0.000 1.086 117 L CA 0.056 54.901 54.840 0.009 0.000 0.897 117 L CB 0.672 42.741 42.059 0.016 0.000 1.214 117 L HN 0.537 nan 8.230 nan 0.000 0.508 118 A N -0.031 122.796 122.820 0.012 0.000 2.587 118 A HA 0.632 4.953 4.320 0.002 0.000 0.293 118 A C -1.245 176.345 177.584 0.009 0.000 1.087 118 A CA -0.495 51.553 52.037 0.017 0.000 0.692 118 A CB 1.432 20.443 19.000 0.018 0.000 1.291 118 A HN 0.047 nan 8.150 nan 0.000 0.407 119 E N 1.134 121.341 120.200 0.013 0.000 2.242 119 E HA 0.542 4.893 4.350 0.002 0.000 0.275 119 E C -2.522 174.083 176.600 0.008 0.000 1.002 119 E CA -1.630 54.775 56.400 0.008 0.000 0.841 119 E CB 1.511 31.217 29.700 0.010 0.000 1.109 119 E HN 0.427 nan 8.360 nan 0.000 0.394 120 P HA 0.200 nan 4.420 nan 0.000 0.300 120 P C -0.043 177.257 177.300 0.001 0.000 1.356 120 P CA -0.400 62.702 63.100 0.003 0.000 0.823 120 P CB 1.152 32.854 31.700 0.003 0.000 0.934 121 G N 2.376 111.175 108.800 -0.002 0.000 2.273 121 G HA2 -0.190 3.771 3.960 0.002 0.000 0.280 121 G HA3 -0.190 3.771 3.960 0.002 0.000 0.280 121 G C -0.011 174.889 174.900 -0.001 0.000 1.047 121 G CA -0.087 45.011 45.100 -0.003 0.000 0.869 121 G HN 0.491 nan 8.290 nan 0.000 0.502 122 V N 0.671 120.585 119.914 0.001 0.000 2.644 122 V HA 0.798 4.919 4.120 0.002 0.000 0.295 122 V C 0.962 177.058 176.094 0.003 0.000 1.053 122 V CA 0.330 62.632 62.300 0.003 0.000 0.987 122 V CB 1.616 33.442 31.823 0.006 0.000 1.006 122 V HN 0.833 nan 8.190 nan 0.000 0.472 123 T N 0.969 115.525 114.554 0.004 0.000 2.926 123 T HA 0.455 4.806 4.350 0.002 0.000 0.289 123 T C 0.896 175.601 174.700 0.008 0.000 1.054 123 T CA -0.701 61.401 62.100 0.004 0.000 1.015 123 T CB 1.388 70.257 68.868 0.003 0.000 1.167 123 T HN 0.342 nan 8.240 nan 0.000 0.526 124 L N 0.292 121.520 121.223 0.009 0.000 2.187 124 L HA -0.100 4.241 4.340 0.002 0.000 0.213 124 L C 2.938 179.816 176.870 0.013 0.000 1.100 124 L CA 1.450 56.298 54.840 0.012 0.000 0.765 124 L CB -0.348 41.720 42.059 0.015 0.000 0.904 124 L HN 0.787 nan 8.230 nan 0.000 0.437 125 R N -0.088 120.419 120.500 0.012 0.000 2.073 125 R HA -0.162 4.179 4.340 0.002 0.000 0.229 125 R C 1.691 177.998 176.300 0.012 0.000 1.120 125 R CA 1.664 57.772 56.100 0.013 0.000 0.967 125 R CB -0.137 30.171 30.300 0.012 0.000 0.862 125 R HN 0.392 nan 8.270 nan 0.000 0.436 126 D N 0.307 120.713 120.400 0.009 0.000 2.084 126 D HA -0.138 4.503 4.640 0.002 0.000 0.194 126 D C 2.039 178.343 176.300 0.007 0.000 0.990 126 D CA 1.288 55.293 54.000 0.008 0.000 0.826 126 D CB -0.368 40.436 40.800 0.007 0.000 0.971 126 D HN 0.056 nan 8.370 nan 0.000 0.453 127 V N 1.757 121.675 119.914 0.007 0.000 2.278 127 V HA -0.306 3.815 4.120 0.002 0.000 0.251 127 V C 2.580 178.676 176.094 0.004 0.000 1.062 127 V CA 2.095 64.398 62.300 0.005 0.000 1.038 127 V CB -0.903 30.924 31.823 0.007 0.000 0.646 127 V HN 0.211 nan 8.190 nan 0.000 0.447 128 A N -0.520 122.305 122.820 0.008 0.000 1.933 128 A HA -0.150 4.171 4.320 0.002 0.000 0.218 128 A C 2.388 179.976 177.584 0.008 0.000 1.175 128 A CA 2.003 54.045 52.037 0.009 0.000 0.628 128 A CB -0.646 18.364 19.000 0.016 0.000 0.814 128 A HN 0.351 nan 8.150 nan 0.000 0.444 129 V N 0.783 120.703 119.914 0.009 0.000 2.255 129 V HA -0.269 3.852 4.120 0.002 0.000 0.247 129 V C 2.127 178.224 176.094 0.005 0.000 1.051 129 V CA 2.367 64.673 62.300 0.010 0.000 1.018 129 V CB -0.855 30.974 31.823 0.010 0.000 0.641 129 V HN 0.500 nan 8.190 nan 0.000 0.445 130 D N -0.509 119.892 120.400 0.002 0.000 2.221 130 D HA -0.110 4.531 4.640 0.002 0.000 0.204 130 D C 1.763 178.056 176.300 -0.011 0.000 0.982 130 D CA 1.080 55.078 54.000 -0.003 0.000 0.857 130 D CB 0.038 40.837 40.800 -0.003 0.000 0.934 130 D HN 0.365 nan 8.370 nan 0.000 0.475 131 V N -0.449 119.457 119.914 -0.015 0.000 3.605 131 V HA 0.304 4.425 4.120 0.002 0.000 0.284 131 V C 0.613 176.683 176.094 -0.040 0.000 1.386 131 V CA 0.541 62.822 62.300 -0.032 0.000 1.053 131 V CB 0.031 31.837 31.823 -0.028 0.000 0.857 131 V HN 0.267 nan 8.190 nan 0.000 0.436 132 A N 0.435 123.246 122.820 -0.015 0.000 2.739 132 A HA -0.063 4.258 4.320 0.002 0.000 0.296 132 A C 0.500 178.086 177.584 0.003 0.000 1.488 132 A CA 0.675 52.713 52.037 0.002 0.000 0.746 132 A CB -1.808 17.197 19.000 0.008 0.000 1.047 132 A HN 1.301 nan 8.150 nan 0.000 0.477 133 A N -0.259 122.563 122.820 0.004 0.000 2.306 133 A HA 0.889 5.210 4.320 0.002 0.000 0.314 133 A C 0.771 178.372 177.584 0.028 0.000 1.164 133 A CA 0.408 52.450 52.037 0.008 0.000 0.822 133 A CB 0.628 19.630 19.000 0.002 0.000 1.130 133 A HN 2.306 nan 8.150 nan 0.000 0.496 134 A N 0.904 123.747 122.820 0.039 0.000 2.346 134 A HA 0.653 4.974 4.320 0.002 0.000 0.252 134 A C 0.515 178.133 177.584 0.057 0.000 1.089 134 A CA 0.280 52.350 52.037 0.055 0.000 0.797 134 A CB 0.179 19.225 19.000 0.076 0.000 1.047 134 A HN 2.201 nan 8.150 nan 0.000 0.494 135 A N 0.202 123.062 122.820 0.067 0.000 2.331 135 A HA 0.611 4.932 4.320 0.002 0.000 0.320 135 A C -0.833 176.806 177.584 0.092 0.000 1.138 135 A CA -0.454 51.624 52.037 0.068 0.000 0.790 135 A CB 0.796 19.828 19.000 0.052 0.000 1.206 135 A HN 1.170 nan 8.150 nan 0.000 0.470 136 L N 3.206 124.491 121.223 0.104 0.000 2.289 136 L HA 0.640 4.981 4.340 0.002 0.000 0.285 136 L C -0.691 176.235 176.870 0.093 0.000 1.049 136 L CA -0.089 54.826 54.840 0.125 0.000 0.804 136 L CB 1.692 43.859 42.059 0.181 0.000 1.195 136 L HN 0.423 nan 8.230 nan 0.000 0.428 137 V N 5.835 125.795 119.914 0.076 0.000 2.384 137 V HA 0.425 4.546 4.120 0.002 0.000 0.287 137 V C -0.198 175.932 176.094 0.061 0.000 1.020 137 V CA -0.803 61.533 62.300 0.061 0.000 0.850 137 V CB 1.528 33.379 31.823 0.047 0.000 0.987 137 V HN 0.497 nan 8.190 nan 0.000 0.436 138 V N 6.221 126.174 119.914 0.066 0.000 2.432 138 V HA 0.565 4.686 4.120 0.002 0.000 0.275 138 V C 0.091 176.222 176.094 0.061 0.000 1.043 138 V CA -0.288 62.053 62.300 0.068 0.000 0.925 138 V CB 1.625 33.496 31.823 0.078 0.000 0.985 138 V HN 0.781 nan 8.190 nan 0.000 0.466 139 V N 1.802 121.752 119.914 0.060 0.000 2.914 139 V HA 0.849 4.969 4.120 0.002 0.000 0.314 139 V C 0.135 176.276 176.094 0.078 0.000 1.084 139 V CA -0.355 61.985 62.300 0.067 0.000 0.963 139 V CB 1.871 33.728 31.823 0.057 0.000 1.025 139 V HN 0.883 nan 8.190 nan 0.000 0.432 140 T N 0.404 115.010 114.554 0.087 0.000 2.770 140 T HA 0.672 5.023 4.350 0.002 0.000 0.281 140 T C 0.828 175.591 174.700 0.104 0.000 0.981 140 T CA 0.107 62.262 62.100 0.091 0.000 0.955 140 T CB 1.418 70.335 68.868 0.082 0.000 1.060 140 T HN 1.827 nan 8.240 nan 0.000 0.531 141 A N -0.031 122.859 122.820 0.117 0.000 2.470 141 A HA 0.352 4.673 4.320 0.002 0.000 0.251 141 A C 0.239 177.870 177.584 0.079 0.000 1.245 141 A CA -0.424 51.705 52.037 0.154 0.000 0.932 141 A CB -0.136 19.034 19.000 0.282 0.000 1.037 141 A HN 0.784 nan 8.150 nan 0.000 0.522 142 D N -0.478 119.950 120.400 0.047 0.000 2.348 142 D HA 0.341 4.982 4.640 0.002 0.000 0.249 142 D C -0.000 176.304 176.300 0.007 0.000 1.110 142 D CA -0.437 53.573 54.000 0.017 0.000 0.967 142 D CB 0.807 41.616 40.800 0.016 0.000 1.139 142 D HN 0.088 nan 8.370 nan 0.000 0.466 143 L N 0.997 122.215 121.223 -0.008 0.000 2.678 143 L HA 0.168 4.509 4.340 0.002 0.000 0.285 143 L C 1.439 178.281 176.870 -0.046 0.000 1.233 143 L CA 1.607 56.433 54.840 -0.023 0.000 0.920 143 L CB -0.470 41.575 42.059 -0.023 0.000 1.176 143 L HN 0.751 nan 8.230 nan 0.000 0.495 144 G N 1.871 110.619 108.800 -0.086 0.000 2.211 144 G HA2 -0.311 3.650 3.960 0.002 0.000 0.201 144 G HA3 -0.311 3.650 3.960 0.002 0.000 0.201 144 G C 0.875 175.622 174.900 -0.255 0.000 0.997 144 G CA 0.508 45.486 45.100 -0.204 0.000 0.652 144 G HN 0.780 nan 8.290 nan 0.000 0.500 145 T N 0.521 115.024 114.554 -0.085 0.000 2.857 145 T HA 0.159 4.510 4.350 0.002 0.000 0.266 145 T C 2.585 177.277 174.700 -0.013 0.000 1.048 145 T CA 1.698 63.793 62.100 -0.008 0.000 1.139 145 T CB -0.220 68.673 68.868 0.042 0.000 0.874 145 T HN 0.381 nan 8.240 nan 0.000 0.455 146 L N 1.281 122.485 121.223 -0.033 0.000 2.012 146 L HA -0.096 4.245 4.340 0.002 0.000 0.210 146 L C 2.705 179.558 176.870 -0.028 0.000 1.073 146 L CA 1.948 56.775 54.840 -0.021 0.000 0.748 146 L CB -0.751 41.295 42.059 -0.022 0.000 0.891 146 L HN 0.350 nan 8.230 nan 0.000 0.431 147 N N -0.268 118.384 118.700 -0.080 0.000 2.058 147 N HA -0.214 4.527 4.740 0.002 0.000 0.191 147 N C 1.876 177.391 175.510 0.009 0.000 1.037 147 N CA 1.702 54.713 53.050 -0.066 0.000 0.848 147 N CB -0.177 38.236 38.487 -0.123 0.000 1.021 147 N HN 0.386 nan 8.380 nan 0.000 0.422 148 H N -1.646 117.431 119.070 0.012 0.000 2.387 148 H HA -0.029 4.528 4.556 0.001 0.000 0.299 148 H C 1.597 176.933 175.328 0.014 0.000 1.090 148 H CA 1.479 57.534 56.048 0.013 0.000 1.332 148 H CB 0.001 29.772 29.762 0.014 0.000 1.386 148 H HN 0.239 nan 8.280 nan 0.000 0.516 149 T N 0.718 115.350 114.554 0.130 0.000 2.737 149 T HA -0.107 4.244 4.350 0.002 0.000 0.265 149 T C 1.828 176.560 174.700 0.054 0.000 1.038 149 T CA 1.030 63.176 62.100 0.077 0.000 1.144 149 T CB -0.027 68.871 68.868 0.050 0.000 0.866 149 T HN 0.316 nan 8.240 nan 0.000 0.434 150 K N 0.395 120.820 120.400 0.042 0.000 2.147 150 K HA -0.006 4.314 4.320 0.002 0.000 0.205 150 K C 2.122 178.743 176.600 0.036 0.000 1.049 150 K CA 0.749 57.054 56.287 0.030 0.000 0.936 150 K CB -0.291 32.220 32.500 0.018 0.000 0.722 150 K HN 0.136 nan 8.250 nan 0.000 0.446 151 L N 0.978 122.232 121.223 0.051 0.000 2.093 151 L HA -0.113 4.228 4.340 0.002 0.000 0.208 151 L C 2.072 178.968 176.870 0.044 0.000 1.085 151 L CA 1.836 56.708 54.840 0.053 0.000 0.755 151 L CB -0.681 41.427 42.059 0.083 0.000 0.904 151 L HN 0.099 nan 8.230 nan 0.000 0.435 152 T N -0.770 113.813 114.554 0.048 0.000 2.851 152 T HA -0.058 4.293 4.350 0.002 0.000 0.262 152 T C 1.984 176.703 174.700 0.032 0.000 1.043 152 T CA 0.854 62.976 62.100 0.037 0.000 1.140 152 T CB -0.103 68.790 68.868 0.041 0.000 0.872 152 T HN 0.196 nan 8.240 nan 0.000 0.446 153 L N 0.797 122.039 121.223 0.032 0.000 2.083 153 L HA -0.095 4.246 4.340 0.002 0.000 0.209 153 L C 2.690 179.574 176.870 0.024 0.000 1.083 153 L CA 1.426 56.282 54.840 0.027 0.000 0.752 153 L CB -0.527 41.546 42.059 0.023 0.000 0.899 153 L HN 0.348 nan 8.230 nan 0.000 0.433 154 E N -0.005 120.209 120.200 0.023 0.000 2.107 154 E HA -0.167 4.184 4.350 0.002 0.000 0.191 154 E C 2.284 178.895 176.600 0.019 0.000 0.982 154 E CA 0.997 57.409 56.400 0.020 0.000 0.809 154 E CB 0.001 29.713 29.700 0.020 0.000 0.756 154 E HN 0.479 nan 8.360 nan 0.000 0.459 155 A N 0.979 123.811 122.820 0.021 0.000 1.930 155 A HA -0.123 4.198 4.320 0.002 0.000 0.217 155 A C 2.131 179.726 177.584 0.019 0.000 1.175 155 A CA 0.766 52.814 52.037 0.018 0.000 0.627 155 A CB -0.488 18.522 19.000 0.017 0.000 0.815 155 A HN 0.127 nan 8.150 nan 0.000 0.443 156 L N -0.696 120.540 121.223 0.022 0.000 1.989 156 L HA -0.230 4.111 4.340 0.002 0.000 0.211 156 L C 3.093 179.976 176.870 0.022 0.000 1.071 156 L CA 1.319 56.173 54.840 0.024 0.000 0.749 156 L CB -0.584 41.492 42.059 0.028 0.000 0.890 156 L HN 0.430 nan 8.230 nan 0.000 0.431 157 A N -0.212 122.621 122.820 0.021 0.000 2.019 157 A HA -0.114 4.207 4.320 0.002 0.000 0.219 157 A C 2.461 180.055 177.584 0.017 0.000 1.164 157 A CA 1.477 53.526 52.037 0.019 0.000 0.644 157 A CB -0.612 18.399 19.000 0.018 0.000 0.805 157 A HN 0.427 nan 8.150 nan 0.000 0.449 158 A N -1.363 121.467 122.820 0.016 0.000 2.070 158 A HA -0.099 4.222 4.320 0.002 0.000 0.220 158 A C 1.771 179.363 177.584 0.014 0.000 1.159 158 A CA 1.372 53.418 52.037 0.014 0.000 0.656 158 A CB -0.144 18.864 19.000 0.013 0.000 0.800 158 A HN 0.509 nan 8.150 nan 0.000 0.453 159 Q N -1.563 118.246 119.800 0.015 0.000 2.135 159 Q HA 0.178 4.519 4.340 0.002 0.000 0.231 159 Q C -0.608 175.402 176.000 0.017 0.000 0.817 159 Q CA -0.109 55.703 55.803 0.015 0.000 1.073 159 Q CB 0.848 29.595 28.738 0.014 0.000 1.176 159 Q HN 0.662 nan 8.270 nan 0.000 0.478 160 Q N -0.416 119.395 119.800 0.018 0.000 2.461 160 Q HA -0.158 4.183 4.340 0.002 0.000 0.273 160 Q C -0.130 175.884 176.000 0.024 0.000 1.163 160 Q CA 0.772 56.588 55.803 0.020 0.000 0.929 160 Q CB -2.030 26.720 28.738 0.019 0.000 1.334 160 Q HN 0.345 nan 8.270 nan 0.000 0.499 161 V N -0.448 119.481 119.914 0.025 0.000 2.461 161 V HA 0.584 4.705 4.120 0.002 0.000 0.275 161 V C 0.659 176.773 176.094 0.034 0.000 1.047 161 V CA 0.208 62.525 62.300 0.029 0.000 0.955 161 V CB 1.347 33.186 31.823 0.027 0.000 0.988 161 V HN 0.408 nan 8.190 nan 0.000 0.471 165 G N -1.065 107.768 108.800 0.056 0.000 2.346 165 G HA2 0.423 4.383 3.960 0.002 0.000 0.294 165 G HA3 0.423 4.383 3.960 0.002 0.000 0.294 165 G C -1.244 173.644 174.900 -0.019 0.000 1.294 165 G CA -0.394 44.684 45.100 -0.037 0.000 0.962 165 G HN 0.850 nan 8.290 nan 0.000 0.508 166 L N -0.687 120.501 121.223 -0.059 0.000 2.334 166 L HA 0.850 5.191 4.340 0.002 0.000 0.270 166 L C -0.111 176.731 176.870 -0.046 0.000 1.018 166 L CA -1.303 53.519 54.840 -0.030 0.000 0.811 166 L CB 1.893 43.931 42.059 -0.035 0.000 1.271 166 L HN 0.425 nan 8.230 nan 0.000 0.443 167 V N 2.388 122.302 119.914 -0.000 0.000 2.577 167 V HA 0.369 4.490 4.120 0.002 0.000 0.303 167 V C -0.095 176.000 176.094 0.001 0.000 1.042 167 V CA -0.405 61.889 62.300 -0.011 0.000 0.872 167 V CB 2.195 34.065 31.823 0.079 0.000 0.998 167 V HN 0.505 nan 8.190 nan 0.000 0.423 168 I N 3.908 124.459 120.570 -0.032 0.000 2.421 168 I HA 0.200 4.371 4.170 0.002 0.000 0.291 168 I C 1.697 177.844 176.117 0.051 0.000 1.089 168 I CA 0.474 61.789 61.300 0.026 0.000 1.354 168 I CB 1.129 39.151 38.000 0.038 0.000 1.413 168 I HN 0.821 nan 8.210 nan 0.000 0.513 169 G N 3.889 112.735 108.800 0.077 0.000 2.471 169 G HA2 -0.127 3.834 3.960 0.002 0.000 0.219 169 G HA3 -0.127 3.834 3.960 0.002 0.000 0.219 169 G C 0.668 175.628 174.900 0.099 0.000 1.125 169 G CA 0.395 45.548 45.100 0.088 0.000 0.775 169 G HN 0.524 nan 8.290 nan 0.000 0.548 170 S N -0.860 114.911 115.700 0.118 0.000 2.706 170 S HA 0.398 4.869 4.470 0.002 0.000 0.270 170 S C -1.752 172.959 174.600 0.185 0.000 1.163 170 S CA -0.851 57.423 58.200 0.123 0.000 1.042 170 S CB 0.427 63.674 63.200 0.078 0.000 1.079 170 S HN 0.291 nan 8.310 nan 0.000 0.474 171 W N 7.412 128.701 121.300 -0.019 0.000 2.329 171 W HA 0.454 5.115 4.660 0.001 0.000 0.312 171 W C -3.066 173.441 176.519 -0.019 0.000 1.054 171 W CA -2.403 54.927 57.345 -0.026 0.000 1.245 171 W CB 1.376 30.810 29.460 -0.043 0.000 1.255 171 W HN 0.443 nan 8.180 nan 0.000 0.436 172 P HA 0.034 nan 4.420 nan 0.000 0.269 172 P C -1.297 175.681 177.300 -0.536 0.000 1.215 172 P CA 0.538 63.328 63.100 -0.516 0.000 0.780 172 P CB 0.882 32.265 31.700 -0.528 0.000 0.898 173 D N 0.727 120.961 120.400 -0.277 0.000 2.788 173 D HA 0.353 4.994 4.640 0.002 0.000 0.247 173 D C -2.141 174.078 176.300 -0.135 0.000 1.236 173 D CA -1.635 52.250 54.000 -0.191 0.000 0.898 173 D CB 0.606 41.347 40.800 -0.097 0.000 1.401 173 D HN 0.235 nan 8.370 nan 0.000 0.549 174 P HA 0.287 nan 4.420 nan 0.000 0.274 174 P C -2.174 174.982 177.300 -0.241 0.000 1.246 174 P CA -1.032 61.983 63.100 -0.142 0.000 0.795 174 P CB 0.470 32.119 31.700 -0.085 0.000 1.006 175 P HA -0.043 nan 4.420 nan 0.000 0.210 175 P C 0.665 177.785 177.300 -0.300 0.000 1.185 175 P CA 1.785 64.582 63.100 -0.505 0.000 0.924 175 P CB -0.573 30.874 31.700 -0.422 0.000 0.786 176 G N -2.670 106.030 108.800 -0.167 0.000 2.497 176 G HA2 -0.151 3.810 3.960 0.002 0.000 0.686 176 G HA3 -0.151 3.810 3.960 0.002 0.000 0.686 176 G C 0.092 174.953 174.900 -0.065 0.000 1.288 176 G CA -0.404 44.632 45.100 -0.107 0.000 0.899 176 G HN 0.283 nan 8.290 nan 0.000 0.608 177 L N 0.241 121.441 121.223 -0.039 0.000 2.109 177 L HA -0.035 4.306 4.340 0.002 0.000 0.207 177 L C 3.059 179.928 176.870 -0.002 0.000 1.086 177 L CA 1.811 56.643 54.840 -0.013 0.000 0.760 177 L CB -0.479 41.573 42.059 -0.011 0.000 0.910 177 L HN 0.543 nan 8.230 nan 0.000 0.437 178 V N 0.001 119.906 119.914 -0.015 0.000 2.237 178 V HA -0.296 3.825 4.120 0.002 0.000 0.245 178 V C 2.752 178.859 176.094 0.023 0.000 1.046 178 V CA 1.800 64.098 62.300 -0.003 0.000 1.007 178 V CB -0.966 30.846 31.823 -0.017 0.000 0.638 178 V HN 0.519 nan 8.190 nan 0.000 0.445 179 A N 0.132 122.947 122.820 -0.008 0.000 1.892 179 A HA -0.236 4.085 4.320 0.002 0.000 0.218 179 A C 2.410 180.153 177.584 0.266 0.000 1.188 179 A CA 2.649 54.710 52.037 0.040 0.000 0.631 179 A CB -0.991 17.842 19.000 -0.279 0.000 0.822 179 A HN 0.627 nan 8.150 nan 0.000 0.447 180 A N -1.073 121.873 122.820 0.210 0.000 1.933 180 A HA -0.069 4.252 4.320 0.002 0.000 0.218 180 A C 2.487 180.164 177.584 0.156 0.000 1.175 180 A CA 2.203 54.410 52.037 0.283 0.000 0.628 180 A CB -0.847 18.256 19.000 0.171 0.000 0.814 180 A HN 0.654 nan 8.150 nan 0.000 0.444 181 S N -0.050 115.708 115.700 0.097 0.000 2.371 181 S HA -0.152 4.319 4.470 0.002 0.000 0.224 181 S C 1.930 176.563 174.600 0.056 0.000 1.029 181 S CA 1.415 59.650 58.200 0.057 0.000 0.978 181 S CB -0.516 62.704 63.200 0.034 0.000 0.833 181 S HN 0.608 nan 8.310 nan 0.000 0.466 182 N N 1.447 120.193 118.700 0.078 0.000 2.142 182 N HA -0.060 4.681 4.740 0.002 0.000 0.186 182 N C 1.856 177.405 175.510 0.066 0.000 1.023 182 N CA 1.055 54.147 53.050 0.069 0.000 0.852 182 N CB -0.564 37.975 38.487 0.086 0.000 0.998 182 N HN 0.509 nan 8.380 nan 0.000 0.424 183 R N 0.667 121.232 120.500 0.108 0.000 2.091 183 R HA 0.008 4.349 4.340 0.002 0.000 0.238 183 R C 2.090 178.366 176.300 -0.040 0.000 1.136 183 R CA 1.609 57.711 56.100 0.004 0.000 0.959 183 R CB -0.144 30.111 30.300 -0.075 0.000 0.856 183 R HN 0.037 nan 8.270 nan 0.000 0.437 184 S N -0.045 115.651 115.700 -0.007 0.000 2.368 184 S HA -0.061 4.410 4.470 0.002 0.000 0.224 184 S C 1.920 176.508 174.600 -0.019 0.000 1.029 184 S CA 1.019 59.207 58.200 -0.021 0.000 0.988 184 S CB -0.181 63.016 63.200 -0.004 0.000 0.838 184 S HN 0.578 nan 8.310 nan 0.000 0.462 185 A N 1.463 124.280 122.820 -0.005 0.000 1.902 185 A HA -0.019 4.301 4.320 0.002 0.000 0.217 185 A C 1.984 179.560 177.584 -0.013 0.000 1.181 185 A CA 1.081 53.115 52.037 -0.006 0.000 0.623 185 A CB -0.632 18.369 19.000 0.002 0.000 0.818 185 A HN 0.360 nan 8.150 nan 0.000 0.443 186 L N -0.293 120.921 121.223 -0.014 0.000 2.012 186 L HA -0.149 4.192 4.340 0.002 0.000 0.210 186 L C 2.954 179.800 176.870 -0.041 0.000 1.073 186 L CA 1.972 56.798 54.840 -0.023 0.000 0.748 186 L CB -1.483 40.562 42.059 -0.024 0.000 0.891 186 L HN 0.426 nan 8.230 nan 0.000 0.431 187 A N -1.114 121.673 122.820 -0.056 0.000 2.070 187 A HA -0.203 4.118 4.320 0.002 0.000 0.220 187 A C 2.433 179.988 177.584 -0.049 0.000 1.159 187 A CA 1.292 53.289 52.037 -0.067 0.000 0.656 187 A CB -0.463 18.488 19.000 -0.082 0.000 0.800 187 A HN 0.387 nan 8.150 nan 0.000 0.453 188 R N -0.418 120.061 120.500 -0.035 0.000 2.161 188 R HA 0.066 4.407 4.340 0.002 0.000 0.213 188 R C 1.907 178.194 176.300 -0.021 0.000 1.055 188 R CA 1.363 57.448 56.100 -0.026 0.000 0.996 188 R CB -0.242 30.046 30.300 -0.019 0.000 0.901 188 R HN 0.820 nan 8.270 nan 0.000 0.456 189 I N -3.636 116.922 120.570 -0.021 0.000 3.462 189 I HA 0.343 4.514 4.170 0.002 0.000 0.290 189 I C 0.597 176.704 176.117 -0.018 0.000 1.236 189 I CA -0.016 61.276 61.300 -0.015 0.000 1.418 189 I CB 0.354 38.349 38.000 -0.008 0.000 1.102 189 I HN -0.127 nan 8.210 nan 0.000 0.441 190 A N 0.984 123.786 122.820 -0.030 0.000 2.609 190 A HA 0.673 4.994 4.320 0.002 0.000 0.291 190 A C -1.042 176.503 177.584 -0.065 0.000 1.096 190 A CA -0.621 51.394 52.037 -0.038 0.000 0.684 190 A CB 1.266 20.249 19.000 -0.028 0.000 1.282 190 A HN 0.179 nan 8.150 nan 0.000 0.412 191 M N 1.413 120.964 119.600 -0.082 0.000 2.184 191 M HA 0.382 4.863 4.480 0.002 0.000 0.351 191 M C -0.777 175.421 176.300 -0.170 0.000 1.395 191 M CA 0.107 55.329 55.300 -0.130 0.000 1.117 191 M CB 0.605 33.115 32.600 -0.151 0.000 1.708 191 M HN 0.360 nan 8.290 nan 0.000 0.468 192 V N 7.598 127.405 119.914 -0.179 0.000 2.356 192 V HA 0.215 4.336 4.120 0.002 0.000 0.258 192 V C 1.232 177.165 176.094 -0.268 0.000 1.065 192 V CA -0.457 61.723 62.300 -0.199 0.000 0.935 192 V CB 0.276 31.985 31.823 -0.190 0.000 1.061 192 V HN 0.784 nan 8.190 nan 0.000 0.484 193 R N 3.154 123.466 120.500 -0.313 0.000 2.148 193 R HA 0.316 4.657 4.340 0.002 0.000 0.223 193 R C 0.581 176.672 176.300 -0.347 0.000 1.088 193 R CA 0.907 56.763 56.100 -0.408 0.000 0.985 193 R CB -0.091 29.894 30.300 -0.525 0.000 0.880 193 R HN 0.763 nan 8.270 nan 0.000 0.451 194 A N -0.805 121.789 122.820 -0.376 0.000 2.590 194 A HA 0.673 4.994 4.320 0.002 0.000 0.294 194 A C -1.750 175.619 177.584 -0.359 0.000 1.046 194 A CA -0.203 51.518 52.037 -0.527 0.000 0.684 194 A CB 1.045 19.377 19.000 -1.113 0.000 1.279 194 A HN 0.084 nan 8.150 nan 0.000 0.415 195 A N 1.228 123.835 122.820 -0.355 0.000 2.410 195 A HA 0.638 4.959 4.320 0.002 0.000 0.289 195 A C -1.121 176.358 177.584 -0.176 0.000 1.200 195 A CA -0.379 51.500 52.037 -0.264 0.000 0.751 195 A CB 0.235 18.958 19.000 -0.462 0.000 1.161 195 A HN 1.015 nan 8.150 nan 0.000 0.459 196 L N 3.697 124.872 121.223 -0.081 0.000 2.367 196 L HA 0.380 4.721 4.340 0.002 0.000 0.275 196 L C -2.149 174.764 176.870 0.072 0.000 1.129 196 L CA -1.530 53.287 54.840 -0.038 0.000 0.839 196 L CB 0.411 42.468 42.059 -0.003 0.000 1.133 196 L HN 0.390 nan 8.230 nan 0.000 0.453 197 P HA 0.120 nan 4.420 nan 0.000 0.268 197 P C -0.821 176.535 177.300 0.092 0.000 1.205 197 P CA -0.359 62.811 63.100 0.117 0.000 0.771 197 P CB 0.585 32.323 31.700 0.063 0.000 0.858 198 A N 3.258 126.127 122.820 0.082 0.000 2.546 198 A HA 0.406 4.727 4.320 0.002 0.000 0.243 198 A C 1.540 179.150 177.584 0.044 0.000 1.063 198 A CA 0.864 52.929 52.037 0.047 0.000 0.757 198 A CB -1.378 17.620 19.000 -0.003 0.000 0.991 198 A HN 0.878 nan 8.150 nan 0.000 0.503 199 G N 0.769 109.602 108.800 0.055 0.000 2.175 199 G HA2 -0.003 3.958 3.960 0.002 0.000 0.244 199 G HA3 -0.003 3.958 3.960 0.002 0.000 0.244 199 G C 1.189 176.144 174.900 0.092 0.000 0.982 199 G CA 1.017 46.153 45.100 0.060 0.000 0.641 199 G HN 2.014 nan 8.290 nan 0.000 0.527 200 A N 0.409 123.297 122.820 0.113 0.000 1.986 200 A HA 0.285 4.606 4.320 0.002 0.000 0.220 200 A C 2.773 180.542 177.584 0.308 0.000 1.171 200 A CA 2.627 54.769 52.037 0.174 0.000 0.640 200 A CB -0.738 18.339 19.000 0.128 0.000 0.811 200 A HN 1.882 nan 8.150 nan 0.000 0.451 201 A N -0.975 121.976 122.820 0.218 0.000 2.070 201 A HA 0.022 4.343 4.320 0.002 0.000 0.220 201 A C 2.155 179.792 177.584 0.088 0.000 1.159 201 A CA 1.739 53.870 52.037 0.157 0.000 0.656 201 A CB -0.431 18.626 19.000 0.095 0.000 0.800 201 A HN 0.424 nan 8.150 nan 0.000 0.453 202 S N -0.625 115.134 115.700 0.098 0.000 2.556 202 S HA 0.298 4.769 4.470 0.002 0.000 0.216 202 S C 0.538 175.185 174.600 0.079 0.000 0.970 202 S CA -0.389 57.849 58.200 0.064 0.000 0.912 202 S CB -0.236 62.995 63.200 0.051 0.000 0.790 202 S HN 0.463 nan 8.310 nan 0.000 0.504 203 L N 2.135 123.444 121.223 0.142 0.000 2.467 203 L HA 0.142 4.482 4.340 0.002 0.000 0.270 203 L C 0.402 177.348 176.870 0.127 0.000 1.205 203 L CA -0.186 54.751 54.840 0.161 0.000 0.828 203 L CB 0.269 42.491 42.059 0.271 0.000 1.101 203 L HN 0.122 nan 8.230 nan 0.000 0.479 204 D N 0.467 120.930 120.400 0.105 0.000 2.377 204 D HA 0.143 4.783 4.640 0.002 0.000 0.245 204 D C 0.766 177.136 176.300 0.117 0.000 1.196 204 D CA 0.102 54.148 54.000 0.077 0.000 0.962 204 D CB 1.307 42.141 40.800 0.056 0.000 1.127 204 D HN 0.617 nan 8.370 nan 0.000 0.471 205 A N 1.094 123.959 122.820 0.076 0.000 1.948 205 A HA -0.132 4.189 4.320 0.002 0.000 0.220 205 A C 1.993 179.664 177.584 0.145 0.000 1.177 205 A CA 2.284 54.380 52.037 0.099 0.000 0.636 205 A CB -0.951 18.075 19.000 0.044 0.000 0.815 205 A HN 0.631 nan 8.150 nan 0.000 0.449 206 G N -0.754 108.107 108.800 0.102 0.000 2.394 206 G HA2 -0.155 3.806 3.960 0.002 0.000 0.215 206 G HA3 -0.155 3.806 3.960 0.002 0.000 0.215 206 G C 1.175 176.131 174.900 0.094 0.000 1.165 206 G CA 1.078 46.229 45.100 0.086 0.000 0.784 206 G HN 0.434 nan 8.290 nan 0.000 0.535 207 D N -0.078 120.384 120.400 0.102 0.000 2.144 207 D HA -0.071 4.570 4.640 0.002 0.000 0.200 207 D C 1.934 178.297 176.300 0.105 0.000 0.978 207 D CA 0.357 54.411 54.000 0.090 0.000 0.833 207 D CB -0.288 40.566 40.800 0.089 0.000 0.961 207 D HN 0.263 nan 8.370 nan 0.000 0.470 208 F N 1.522 121.493 119.950 0.034 0.000 2.134 208 F HA -0.139 4.389 4.527 0.001 0.000 0.299 208 F C 2.236 178.067 175.800 0.052 0.000 1.097 208 F CA 1.370 59.397 58.000 0.044 0.000 1.264 208 F CB -0.143 38.883 39.000 0.043 0.000 1.001 208 F HN -0.073 nan 8.300 nan 0.000 0.479 209 A N 0.073 123.005 122.820 0.188 0.000 1.902 209 A HA -0.097 4.224 4.320 0.002 0.000 0.217 209 A C 2.371 179.972 177.584 0.028 0.000 1.181 209 A CA 1.818 53.925 52.037 0.116 0.000 0.623 209 A CB -1.489 17.581 19.000 0.116 0.000 0.818 209 A HN 0.449 nan 8.150 nan 0.000 0.443 210 A N -0.965 121.864 122.820 0.015 0.000 1.898 210 A HA -0.075 4.246 4.320 0.002 0.000 0.216 210 A C 2.202 179.762 177.584 -0.040 0.000 1.181 210 A CA 1.900 53.935 52.037 -0.002 0.000 0.620 210 A CB -0.517 18.487 19.000 0.008 0.000 0.819 210 A HN 0.508 nan 8.150 nan 0.000 0.442 211 M N 0.710 120.255 119.600 -0.092 0.000 2.080 211 M HA -0.130 4.351 4.480 0.002 0.000 0.260 211 M C 2.007 178.208 176.300 -0.164 0.000 1.068 211 M CA 2.570 57.781 55.300 -0.149 0.000 1.109 211 M CB -1.127 31.333 32.600 -0.233 0.000 1.342 211 M HN 0.374 nan 8.290 nan 0.000 0.405 212 S N 1.061 116.638 115.700 -0.205 0.000 2.383 212 S HA -0.007 4.464 4.470 0.002 0.000 0.227 212 S C 2.094 176.749 174.600 0.091 0.000 1.026 212 S CA 1.168 59.328 58.200 -0.066 0.000 0.981 212 S CB -0.637 62.532 63.200 -0.051 0.000 0.818 212 S HN 0.674 nan 8.310 nan 0.000 0.472 213 A N 1.456 124.307 122.820 0.050 0.000 1.972 213 A HA 0.161 4.482 4.320 0.002 0.000 0.219 213 A C 2.266 179.887 177.584 0.063 0.000 1.169 213 A CA 1.595 53.676 52.037 0.073 0.000 0.635 213 A CB -0.810 18.217 19.000 0.044 0.000 0.810 213 A HN 0.530 nan 8.150 nan 0.000 0.446 214 A N -0.796 122.031 122.820 0.013 0.000 2.072 214 A HA 0.439 4.760 4.320 0.002 0.000 0.216 214 A C 2.296 179.846 177.584 -0.055 0.000 1.156 214 A CA 1.298 53.325 52.037 -0.016 0.000 0.701 214 A CB -0.564 18.415 19.000 -0.035 0.000 0.816 214 A HN 0.878 nan 8.150 nan 0.000 0.458 215 A N -1.012 121.750 122.820 -0.096 0.000 1.970 215 A HA 0.379 4.700 4.320 0.002 0.000 0.216 215 A C 0.557 177.901 177.584 -0.401 0.000 1.170 215 A CA 0.438 52.302 52.037 -0.289 0.000 0.645 215 A CB -0.258 18.486 19.000 -0.427 0.000 0.816 215 A HN 0.358 nan 8.150 nan 0.000 0.447 216 F N -0.629 119.327 119.950 0.010 0.000 2.523 216 F HA 0.435 4.963 4.527 0.001 0.000 0.329 216 F C 0.053 175.896 175.800 0.072 0.000 1.061 216 F CA -1.362 56.677 58.000 0.065 0.000 0.967 216 F CB 0.876 39.980 39.000 0.173 0.000 1.218 216 F HN -0.039 nan 8.300 nan 0.000 0.480 217 D N 1.222 121.812 120.400 0.316 0.000 2.325 217 D HA 0.105 4.746 4.640 0.002 0.000 0.251 217 D C 1.226 177.693 176.300 0.279 0.000 1.196 217 D CA -0.050 54.091 54.000 0.235 0.000 0.866 217 D CB 0.861 41.774 40.800 0.188 0.000 1.101 217 D HN 0.489 nan 8.370 nan 0.000 0.476 218 R N 3.499 124.104 120.500 0.175 0.000 2.117 218 R HA -0.198 4.143 4.340 0.002 0.000 0.243 218 R C 1.237 177.591 176.300 0.090 0.000 1.143 218 R CA 1.716 57.885 56.100 0.115 0.000 0.968 218 R CB -0.100 30.244 30.300 0.074 0.000 0.863 218 R HN 0.418 nan 8.270 nan 0.000 0.444 219 N N -0.740 118.025 118.700 0.107 0.000 2.104 219 N HA -0.189 4.552 4.740 0.002 0.000 0.190 219 N C 1.011 176.589 175.510 0.113 0.000 1.024 219 N CA 1.535 54.639 53.050 0.090 0.000 0.853 219 N CB -0.460 38.083 38.487 0.094 0.000 1.008 219 N HN 0.370 nan 8.380 nan 0.000 0.424 220 W N 1.180 122.494 121.300 0.023 0.000 2.379 220 W HA -0.100 4.561 4.660 0.001 0.000 0.307 220 W C 1.754 178.271 176.519 -0.004 0.000 1.200 220 W CA 1.033 58.390 57.345 0.020 0.000 1.297 220 W CB -0.497 28.991 29.460 0.047 0.000 1.140 220 W HN -0.187 nan 8.180 nan 0.000 0.507 221 V N 1.772 121.608 119.914 -0.131 0.000 2.233 221 V HA -0.329 3.792 4.120 0.002 0.000 0.247 221 V C 2.610 178.514 176.094 -0.317 0.000 1.050 221 V CA 2.598 64.672 62.300 -0.376 0.000 1.010 221 V CB -2.036 29.697 31.823 -0.149 0.000 0.637 221 V HN 0.326 nan 8.190 nan 0.000 0.444 222 A N 0.855 123.581 122.820 -0.157 0.000 1.927 222 A HA -0.226 4.095 4.320 0.002 0.000 0.220 222 A C 2.407 179.901 177.584 -0.150 0.000 1.185 222 A CA 2.413 54.378 52.037 -0.121 0.000 0.639 222 A CB -1.450 17.517 19.000 -0.055 0.000 0.820 222 A HN 0.606 nan 8.150 nan 0.000 0.451 223 G N -0.559 108.138 108.800 -0.170 0.000 2.448 223 G HA2 -0.115 3.846 3.960 0.002 0.000 0.219 223 G HA3 -0.115 3.846 3.960 0.002 0.000 0.219 223 G C 1.395 176.160 174.900 -0.226 0.000 1.127 223 G CA 0.839 45.842 45.100 -0.161 0.000 0.766 223 G HN 0.475 nan 8.290 nan 0.000 0.552 224 L N -0.280 120.713 121.223 -0.384 0.000 2.447 224 L HA 0.032 4.373 4.340 0.002 0.000 0.225 224 L C 0.735 177.481 176.870 -0.206 0.000 1.148 224 L CA 0.174 54.791 54.840 -0.371 0.000 0.808 224 L CB -0.304 41.427 42.059 -0.547 0.000 0.928 224 L HN 0.066 nan 8.230 nan 0.000 0.448 225 V N 0.000 119.815 119.914 -0.164 0.000 2.409 225 V HA 0.000 4.121 4.120 0.002 0.000 0.244 225 V CA 0.000 62.237 62.300 -0.105 0.000 1.235 225 V CB 0.000 31.759 31.823 -0.106 0.000 1.184 225 V HN 0.000 nan 8.190 nan 0.000 0.556