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 1z9d_1_B DATA FIRST_RESID 4 DATA SEQUENCE EPKYQRILIK LSGEALAGEK GVGIDIPTVQ AIAKEIAEVH VSGVQIALVI DATA SEQUENCE GGGNLWRGEP AADAGXDRVQ ADYTGXLGTV XNALVXADSL QHYGVDTRVQ DATA SEQUENCE TAIPXQNVAE PYIRGRALRH LEKNRIVVFG AGIGSPYFST DTTAALRAAE DATA SEQUENCE IEADAILXAK NGVDGVYNAD PKKDANAVKF DELTHGEVIK RGLKIXDATA DATA SEQUENCE STLSXDNDID LVVFNXNEAG NIQRVVFGEH IGTTVSNK 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.755 176.600 0.258 0.000 1.382 4 E CA 0.000 56.479 56.400 0.131 0.000 0.976 4 E CB 0.000 29.723 29.700 0.038 0.000 0.812 5 P HA -0.047 nan 4.420 nan 0.000 0.265 5 P C 0.337 177.630 177.300 -0.012 0.000 1.193 5 P CA -0.118 63.056 63.100 0.124 0.000 0.765 5 P CB 1.543 33.166 31.700 -0.128 0.000 0.823 6 K N 2.229 122.556 120.400 -0.123 0.000 2.211 6 K HA -0.101 4.219 4.320 -0.000 0.000 0.203 6 K C -0.148 176.148 176.600 -0.507 0.000 1.050 6 K CA 0.972 57.048 56.287 -0.352 0.000 0.945 6 K CB -0.067 32.110 32.500 -0.537 0.000 0.732 6 K HN 0.498 nan 8.250 nan 0.000 0.451 7 Y N -0.354 119.907 120.300 -0.065 0.000 2.446 7 Y HA 0.174 4.724 4.550 -0.000 0.000 0.345 7 Y C 0.559 176.427 175.900 -0.053 0.000 0.984 7 Y CA -1.124 56.944 58.100 -0.053 0.000 1.058 7 Y CB 2.151 40.573 38.460 -0.063 0.000 1.220 7 Y HN -0.138 nan 8.280 nan 0.000 0.455 8 Q N 0.917 120.799 119.800 0.137 0.000 2.391 8 Q HA 0.178 4.518 4.340 -0.000 0.000 0.211 8 Q C 0.010 176.048 176.000 0.064 0.000 0.908 8 Q CA 0.401 56.246 55.803 0.070 0.000 0.920 8 Q CB 0.810 29.581 28.738 0.055 0.000 1.056 8 Q HN 0.463 nan 8.270 nan 0.000 0.523 9 R N 0.666 121.216 120.500 0.082 0.000 2.518 9 R HA 0.430 4.770 4.340 -0.000 0.000 0.287 9 R C -1.642 174.675 176.300 0.028 0.000 1.135 9 R CA -0.464 55.670 56.100 0.056 0.000 0.967 9 R CB 0.677 31.014 30.300 0.062 0.000 1.212 9 R HN 0.137 nan 8.270 nan 0.000 0.422 10 I N 1.197 121.769 120.570 0.004 0.000 2.957 10 I HA 0.611 4.781 4.170 -0.000 0.000 0.310 10 I C -1.486 174.631 176.117 -0.001 0.000 1.063 10 I CA -1.147 60.124 61.300 -0.048 0.000 1.033 10 I CB 1.940 39.880 38.000 -0.100 0.000 1.230 10 I HN 0.554 nan 8.210 nan 0.000 0.447 11 L N 4.324 125.544 121.223 -0.004 0.000 2.372 11 L HA 0.629 4.969 4.340 -0.000 0.000 0.273 11 L C -1.234 175.656 176.870 0.033 0.000 0.989 11 L CA -0.399 54.466 54.840 0.042 0.000 0.841 11 L CB 0.872 42.972 42.059 0.068 0.000 1.225 11 L HN 0.601 nan 8.230 nan 0.000 0.414 12 I N 5.018 125.614 120.570 0.042 0.000 2.371 12 I HA 0.234 4.404 4.170 -0.000 0.000 0.290 12 I C 0.075 176.215 176.117 0.038 0.000 1.028 12 I CA -0.131 61.198 61.300 0.049 0.000 1.345 12 I CB 0.992 39.024 38.000 0.054 0.000 1.407 12 I HN 0.551 nan 8.210 nan 0.000 0.501 13 K N 7.978 128.392 120.400 0.023 0.000 2.240 13 K HA 0.585 4.905 4.320 -0.000 0.000 0.271 13 K C -1.379 175.213 176.600 -0.015 0.000 1.018 13 K CA -0.507 55.786 56.287 0.010 0.000 0.874 13 K CB 0.908 33.410 32.500 0.004 0.000 1.098 13 K HN 0.582 nan 8.250 nan 0.000 0.458 14 L N 2.868 124.087 121.223 -0.007 0.000 2.342 14 L HA 0.368 4.708 4.340 -0.000 0.000 0.271 14 L C 0.111 176.974 176.870 -0.012 0.000 1.008 14 L CA -0.894 53.934 54.840 -0.020 0.000 0.818 14 L CB 2.079 44.132 42.059 -0.012 0.000 1.296 14 L HN 0.746 nan 8.230 nan 0.000 0.427 15 S N 0.355 116.043 115.700 -0.020 0.000 2.610 15 S HA 0.312 4.782 4.470 -0.000 0.000 0.273 15 S C 1.097 175.696 174.600 -0.000 0.000 1.274 15 S CA -0.137 58.057 58.200 -0.008 0.000 1.023 15 S CB 1.624 64.814 63.200 -0.016 0.000 0.962 15 S HN 0.792 nan 8.310 nan 0.000 0.523 16 G N 1.537 110.344 108.800 0.011 0.000 2.440 16 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.218 16 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.218 16 G C 1.239 176.145 174.900 0.010 0.000 1.154 16 G CA 0.695 45.805 45.100 0.017 0.000 0.767 16 G HN 0.811 nan 8.290 nan 0.000 0.552 17 E N 1.295 121.497 120.200 0.004 0.000 2.097 17 E HA -0.207 4.142 4.350 -0.000 0.000 0.196 17 E C 2.806 179.403 176.600 -0.005 0.000 1.000 17 E CA 1.151 57.550 56.400 -0.002 0.000 0.804 17 E CB -0.889 28.806 29.700 -0.008 0.000 0.740 17 E HN 0.416 nan 8.360 nan 0.000 0.454 18 A N 0.973 123.787 122.820 -0.010 0.000 2.194 18 A HA -0.122 4.198 4.320 -0.000 0.000 0.220 18 A C 2.109 179.689 177.584 -0.007 0.000 1.162 18 A CA 1.010 53.039 52.037 -0.013 0.000 0.674 18 A CB -0.477 18.510 19.000 -0.021 0.000 0.789 18 A HN 0.217 nan 8.150 nan 0.000 0.470 19 L N -2.534 118.688 121.223 -0.002 0.000 2.731 19 L HA 0.220 4.560 4.340 -0.000 0.000 0.240 19 L C 2.444 179.316 176.870 0.003 0.000 1.120 19 L CA 0.584 55.424 54.840 0.000 0.000 0.913 19 L CB -0.179 41.881 42.059 0.002 0.000 1.213 19 L HN 0.312 nan 8.230 nan 0.000 0.515 20 A N 0.537 123.359 122.820 0.003 0.000 1.970 20 A HA 0.399 4.719 4.320 -0.000 0.000 0.216 20 A C 1.523 179.109 177.584 0.003 0.000 1.170 20 A CA 1.096 53.136 52.037 0.005 0.000 0.645 20 A CB -0.304 18.699 19.000 0.005 0.000 0.816 20 A HN 0.455 nan 8.150 nan 0.000 0.447 21 G N -0.670 108.130 108.800 0.001 0.000 2.542 21 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.235 21 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.235 21 G C 0.517 175.417 174.900 0.000 0.000 1.286 21 G CA 0.221 45.322 45.100 0.001 0.000 0.904 21 G HN 0.298 nan 8.290 nan 0.000 0.577 22 E N 0.699 120.900 120.200 0.001 0.000 2.037 22 E HA -0.250 4.099 4.350 -0.000 0.000 0.214 22 E C 2.465 179.065 176.600 -0.001 0.000 1.041 22 E CA 1.942 58.342 56.400 0.000 0.000 0.872 22 E CB -0.603 29.098 29.700 0.002 0.000 0.785 22 E HN 0.606 nan 8.360 nan 0.000 0.476 23 K N -0.680 119.720 120.400 -0.000 0.000 1.998 23 K HA -0.236 4.084 4.320 -0.000 0.000 0.228 23 K C 1.939 178.537 176.600 -0.003 0.000 1.053 23 K CA 2.073 58.359 56.287 -0.001 0.000 0.988 23 K CB -0.671 31.830 32.500 0.001 0.000 0.735 23 K HN 0.534 nan 8.250 nan 0.000 0.448 24 G N -0.502 108.296 108.800 -0.002 0.000 2.367 24 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.181 24 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.181 24 G C 0.020 174.919 174.900 -0.001 0.000 1.000 24 G CA 0.105 45.203 45.100 -0.004 0.000 0.693 24 G HN 0.447 nan 8.290 nan 0.000 0.480 25 V N -1.860 118.056 119.914 0.003 0.000 3.074 25 V HA 1.007 5.127 4.120 -0.000 0.000 0.314 25 V C 0.955 177.058 176.094 0.015 0.000 1.117 25 V CA 0.104 62.410 62.300 0.010 0.000 1.014 25 V CB 1.270 33.098 31.823 0.008 0.000 1.057 25 V HN 2.245 nan 8.190 nan 0.000 0.438 26 G N 1.409 110.224 108.800 0.024 0.000 2.750 26 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.228 26 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.228 26 G C -0.881 174.030 174.900 0.018 0.000 1.367 26 G CA -0.072 45.042 45.100 0.024 0.000 0.871 26 G HN 1.433 nan 8.290 nan 0.000 0.560 27 I N 0.425 121.003 120.570 0.014 0.000 2.389 27 I HA 0.362 4.531 4.170 -0.000 0.000 0.288 27 I C -0.782 175.337 176.117 0.004 0.000 0.999 27 I CA -0.497 60.808 61.300 0.008 0.000 1.129 27 I CB 1.946 39.950 38.000 0.006 0.000 1.288 27 I HN 0.518 nan 8.210 nan 0.000 0.444 28 D N 6.423 126.824 120.400 0.002 0.000 2.467 28 D HA 0.353 4.993 4.640 -0.000 0.000 0.220 28 D C 1.109 177.407 176.300 -0.003 0.000 1.103 28 D CA -0.276 53.725 54.000 0.001 0.000 0.886 28 D CB 0.851 41.653 40.800 0.003 0.000 1.025 28 D HN 0.417 nan 8.370 nan 0.000 0.514 29 I N 4.992 125.557 120.570 -0.009 0.000 2.145 29 I HA -0.206 3.964 4.170 -0.000 0.000 0.244 29 I C -0.490 175.618 176.117 -0.014 0.000 1.075 29 I CA 0.956 62.243 61.300 -0.022 0.000 1.332 29 I CB -1.149 36.831 38.000 -0.034 0.000 1.033 29 I HN 0.490 nan 8.210 nan 0.000 0.410 30 P HA -0.166 nan 4.420 nan 0.000 0.217 30 P C 1.525 178.836 177.300 0.019 0.000 1.148 30 P CA 1.725 64.834 63.100 0.015 0.000 0.828 30 P CB -0.239 31.471 31.700 0.018 0.000 0.783 31 T N -0.030 114.530 114.554 0.010 0.000 2.812 31 T HA -0.042 4.308 4.350 -0.000 0.000 0.264 31 T C 1.995 176.700 174.700 0.008 0.000 1.042 31 T CA 1.142 63.247 62.100 0.009 0.000 1.140 31 T CB -0.796 68.075 68.868 0.005 0.000 0.870 31 T HN -0.094 nan 8.240 nan 0.000 0.445 32 V N 1.905 121.821 119.914 0.002 0.000 2.343 32 V HA -0.224 3.895 4.120 -0.000 0.000 0.247 32 V C 2.572 178.675 176.094 0.015 0.000 1.051 32 V CA 1.622 63.921 62.300 -0.000 0.000 1.036 32 V CB -0.803 31.012 31.823 -0.013 0.000 0.654 32 V HN 0.523 nan 8.190 nan 0.000 0.451 33 Q N 0.113 119.933 119.800 0.033 0.000 2.124 33 Q HA -0.162 4.178 4.340 -0.000 0.000 0.202 33 Q C 2.443 178.496 176.000 0.088 0.000 0.977 33 Q CA 1.657 57.530 55.803 0.117 0.000 0.850 33 Q CB -0.448 28.368 28.738 0.129 0.000 0.901 33 Q HN 0.684 nan 8.270 nan 0.000 0.429 34 A N 1.128 123.972 122.820 0.040 0.000 1.902 34 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 34 A C 2.035 179.595 177.584 -0.040 0.000 1.181 34 A CA 1.207 53.245 52.037 0.002 0.000 0.623 34 A CB -0.556 18.451 19.000 0.012 0.000 0.818 34 A HN 0.309 nan 8.150 nan 0.000 0.443 35 I N -0.557 119.999 120.570 -0.024 0.000 2.353 35 I HA -0.168 4.002 4.170 -0.000 0.000 0.248 35 I C 2.898 178.980 176.117 -0.058 0.000 1.119 35 I CA 0.873 62.155 61.300 -0.029 0.000 1.417 35 I CB -0.405 37.588 38.000 -0.012 0.000 1.078 35 I HN 0.329 nan 8.210 nan 0.000 0.421 36 A N 1.089 123.877 122.820 -0.053 0.000 1.933 36 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 36 A C 2.414 179.837 177.584 -0.268 0.000 1.175 36 A CA 1.738 53.739 52.037 -0.060 0.000 0.628 36 A CB -0.493 18.552 19.000 0.076 0.000 0.814 36 A HN 0.352 nan 8.150 nan 0.000 0.444 37 K N -0.240 119.836 120.400 -0.540 0.000 2.097 37 K HA -0.205 4.115 4.320 -0.000 0.000 0.206 37 K C 1.985 178.335 176.600 -0.417 0.000 1.049 37 K CA 1.734 57.425 56.287 -0.992 0.000 0.933 37 K CB -0.125 31.870 32.500 -0.843 0.000 0.717 37 K HN 0.604 nan 8.250 nan 0.000 0.442 38 E N 0.523 120.592 120.200 -0.218 0.000 2.072 38 E HA -0.120 4.230 4.350 -0.000 0.000 0.190 38 E C 1.932 178.495 176.600 -0.062 0.000 0.982 38 E CA 1.029 57.369 56.400 -0.100 0.000 0.803 38 E CB 0.003 29.678 29.700 -0.042 0.000 0.755 38 E HN 0.332 nan 8.360 nan 0.000 0.453 39 I N 0.824 121.358 120.570 -0.060 0.000 2.252 39 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 39 I C 2.504 178.621 176.117 -0.001 0.000 1.102 39 I CA 0.885 62.173 61.300 -0.020 0.000 1.385 39 I CB -0.353 37.633 38.000 -0.023 0.000 1.064 39 I HN 0.202 nan 8.210 nan 0.000 0.414 40 A N 0.529 123.320 122.820 -0.048 0.000 1.908 40 A HA -0.295 4.025 4.320 -0.000 0.000 0.218 40 A C 2.320 179.941 177.584 0.062 0.000 1.181 40 A CA 2.156 54.199 52.037 0.010 0.000 0.627 40 A CB -0.683 18.297 19.000 -0.032 0.000 0.818 40 A HN 0.546 nan 8.150 nan 0.000 0.445 41 E N -0.208 119.992 120.200 0.000 0.000 2.077 41 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 41 E C 1.782 178.416 176.600 0.057 0.000 0.989 41 E CA 1.482 57.899 56.400 0.029 0.000 0.800 41 E CB -0.130 29.571 29.700 0.001 0.000 0.746 41 E HN 0.331 nan 8.360 nan 0.000 0.452 42 V N 1.238 121.179 119.914 0.045 0.000 2.427 42 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 42 V C 2.493 178.611 176.094 0.040 0.000 1.051 42 V CA 1.987 64.301 62.300 0.023 0.000 1.048 42 V CB -0.813 31.000 31.823 -0.018 0.000 0.666 42 V HN 0.496 nan 8.190 nan 0.000 0.456 43 H N 0.143 119.204 119.070 -0.014 0.000 2.489 43 H HA -0.120 4.436 4.556 -0.000 0.000 0.295 43 H C 2.071 177.408 175.328 0.015 0.000 1.082 43 H CA 1.675 57.720 56.048 -0.004 0.000 1.295 43 H CB 0.295 30.058 29.762 0.002 0.000 1.380 43 H HN 0.335 nan 8.280 nan 0.000 0.548 44 V N 1.055 120.972 119.914 0.006 0.000 2.759 44 V HA -0.200 3.920 4.120 -0.000 0.000 0.256 44 V C 2.714 178.791 176.094 -0.027 0.000 1.080 44 V CA 1.501 63.791 62.300 -0.017 0.000 1.101 44 V CB -0.531 31.320 31.823 0.047 0.000 0.698 44 V HN 0.550 nan 8.190 nan 0.000 0.477 45 S N 0.302 116.004 115.700 0.002 0.000 2.474 45 S HA 0.099 4.569 4.470 -0.000 0.000 0.235 45 S C 1.747 176.344 174.600 -0.005 0.000 0.997 45 S CA 1.135 59.374 58.200 0.064 0.000 0.949 45 S CB 0.157 63.423 63.200 0.111 0.000 0.766 45 S HN 1.159 nan 8.310 nan 0.000 0.517 46 G N -0.166 108.569 108.800 -0.109 0.000 2.179 46 G HA2 -0.196 3.763 3.960 -0.000 0.000 0.220 46 G HA3 -0.196 3.763 3.960 -0.000 0.000 0.220 46 G C -0.029 174.811 174.900 -0.100 0.000 0.990 46 G CA -0.160 44.869 45.100 -0.118 0.000 0.646 46 G HN 0.662 nan 8.290 nan 0.000 0.517 47 V N 1.682 121.539 119.914 -0.096 0.000 2.508 47 V HA 0.328 4.448 4.120 -0.000 0.000 0.281 47 V C 0.962 177.052 176.094 -0.007 0.000 1.041 47 V CA 0.079 62.348 62.300 -0.051 0.000 1.016 47 V CB 1.392 33.169 31.823 -0.076 0.000 0.984 47 V HN 0.463 nan 8.190 nan 0.000 0.478 48 Q N 4.034 123.850 119.800 0.027 0.000 2.313 48 Q HA 0.505 4.845 4.340 -0.000 0.000 0.266 48 Q C -0.684 175.363 176.000 0.077 0.000 0.989 48 Q CA 0.369 56.215 55.803 0.071 0.000 0.890 48 Q CB 0.937 29.714 28.738 0.065 0.000 1.200 48 Q HN 0.616 nan 8.270 nan 0.000 0.396 49 I N 1.303 121.933 120.570 0.100 0.000 2.608 49 I HA 0.737 4.907 4.170 -0.000 0.000 0.295 49 I C -0.840 175.286 176.117 0.015 0.000 1.049 49 I CA -0.973 60.362 61.300 0.059 0.000 1.063 49 I CB 2.145 40.185 38.000 0.068 0.000 1.248 49 I HN 0.567 nan 8.210 nan 0.000 0.424 50 A N 6.488 129.315 122.820 0.012 0.000 2.449 50 A HA 0.904 5.224 4.320 -0.000 0.000 0.302 50 A C -1.251 176.334 177.584 0.002 0.000 1.048 50 A CA -0.485 51.533 52.037 -0.032 0.000 0.708 50 A CB 1.480 20.526 19.000 0.077 0.000 1.274 50 A HN 0.637 nan 8.150 nan 0.000 0.410 51 L N 1.206 122.400 121.223 -0.049 0.000 2.333 51 L HA 0.807 5.146 4.340 -0.000 0.000 0.269 51 L C -0.951 175.971 176.870 0.085 0.000 1.010 51 L CA -1.148 53.698 54.840 0.010 0.000 0.818 51 L CB 2.168 44.211 42.059 -0.027 0.000 1.306 51 L HN 0.401 nan 8.230 nan 0.000 0.430 52 V N 3.288 123.256 119.914 0.090 0.000 2.488 52 V HA 0.450 4.570 4.120 -0.000 0.000 0.293 52 V C -0.288 175.837 176.094 0.053 0.000 1.027 52 V CA -0.215 62.150 62.300 0.107 0.000 0.862 52 V CB 1.872 33.755 31.823 0.099 0.000 1.008 52 V HN 0.508 nan 8.190 nan 0.000 0.428 53 I N 3.105 123.703 120.570 0.046 0.000 2.525 53 I HA 0.725 4.895 4.170 -0.000 0.000 0.301 53 I C 1.045 177.182 176.117 0.033 0.000 0.992 53 I CA -0.383 60.934 61.300 0.029 0.000 1.162 53 I CB 1.974 39.986 38.000 0.021 0.000 1.332 53 I HN 0.665 nan 8.210 nan 0.000 0.458 54 G N 1.946 110.763 108.800 0.027 0.000 2.535 54 G HA2 0.486 4.446 3.960 -0.000 0.000 0.303 54 G HA3 0.486 4.446 3.960 -0.000 0.000 0.303 54 G C 0.390 175.317 174.900 0.046 0.000 1.237 54 G CA -0.400 44.721 45.100 0.036 0.000 0.986 54 G HN 0.832 nan 8.290 nan 0.000 0.494 55 G N -1.425 107.415 108.800 0.066 0.000 4.100 55 G HA2 0.391 4.351 3.960 -0.000 0.000 0.294 55 G HA3 0.391 4.351 3.960 -0.000 0.000 0.294 55 G C 1.081 176.046 174.900 0.107 0.000 1.040 55 G CA 0.885 46.038 45.100 0.089 0.000 0.829 55 G HN 0.937 nan 8.290 nan 0.000 0.505 56 G N 1.964 110.804 108.800 0.066 0.000 2.432 56 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.219 56 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.219 56 G C 1.622 176.544 174.900 0.037 0.000 1.135 56 G CA 1.144 46.269 45.100 0.042 0.000 0.767 56 G HN 0.531 nan 8.290 nan 0.000 0.550 57 N N 0.603 119.328 118.700 0.041 0.000 2.459 57 N HA -0.005 4.735 4.740 -0.000 0.000 0.181 57 N C 1.746 177.290 175.510 0.057 0.000 1.046 57 N CA 0.777 53.848 53.050 0.035 0.000 0.904 57 N CB -0.188 38.315 38.487 0.027 0.000 0.964 57 N HN 0.421 nan 8.380 nan 0.000 0.444 58 L N -2.749 118.532 121.223 0.097 0.000 2.717 58 L HA 0.374 4.714 4.340 -0.000 0.000 0.239 58 L C 0.084 177.109 176.870 0.260 0.000 1.086 58 L CA -0.290 54.633 54.840 0.138 0.000 0.897 58 L CB 0.579 42.709 42.059 0.119 0.000 1.214 58 L HN 0.160 nan 8.230 nan 0.000 0.508 59 W N 1.199 122.498 121.300 -0.003 0.000 3.800 59 W HA 0.391 5.051 4.660 -0.000 0.000 0.299 59 W C -1.774 174.740 176.519 -0.009 0.000 1.231 59 W CA -0.609 56.733 57.345 -0.005 0.000 1.232 59 W CB 1.659 31.118 29.460 -0.002 0.000 1.291 59 W HN -0.208 nan 8.180 nan 0.000 0.514 60 R N 2.379 122.519 120.500 -0.600 0.000 2.534 60 R HA 0.371 4.711 4.340 -0.000 0.000 0.301 60 R C 0.934 176.785 176.300 -0.748 0.000 0.961 60 R CA -0.128 55.693 56.100 -0.466 0.000 0.871 60 R CB 2.102 32.233 30.300 -0.282 0.000 1.170 60 R HN 0.729 nan 8.270 nan 0.000 0.446 61 G N 1.328 109.898 108.800 -0.383 0.000 2.421 61 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.217 61 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.217 61 G C 1.162 175.928 174.900 -0.224 0.000 1.143 61 G CA 0.441 45.391 45.100 -0.250 0.000 0.784 61 G HN 0.586 nan 8.290 nan 0.000 0.541 62 E N 1.635 121.719 120.200 -0.193 0.000 2.055 62 E HA -0.163 4.187 4.350 -0.000 0.000 0.209 62 E C 0.464 176.968 176.600 -0.160 0.000 1.036 62 E CA 2.114 58.428 56.400 -0.143 0.000 0.849 62 E CB -0.937 28.690 29.700 -0.122 0.000 0.767 62 E HN 0.384 nan 8.360 nan 0.000 0.461 63 P HA -0.129 nan 4.420 nan 0.000 0.220 63 P C 0.952 178.137 177.300 -0.192 0.000 1.148 63 P CA 1.922 64.908 63.100 -0.191 0.000 0.803 63 P CB -0.081 31.488 31.700 -0.219 0.000 0.782 64 A N 0.895 123.552 122.820 -0.271 0.000 1.873 64 A HA -0.017 4.303 4.320 -0.000 0.000 0.215 64 A C 2.539 180.092 177.584 -0.052 0.000 1.186 64 A CA 2.066 54.007 52.037 -0.160 0.000 0.616 64 A CB -1.509 17.413 19.000 -0.130 0.000 0.823 64 A HN 0.236 nan 8.150 nan 0.000 0.442 65 A N -0.038 122.745 122.820 -0.062 0.000 1.898 65 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 65 A C 1.745 179.310 177.584 -0.031 0.000 1.181 65 A CA 1.914 53.932 52.037 -0.032 0.000 0.620 65 A CB -0.597 18.381 19.000 -0.037 0.000 0.819 65 A HN 0.440 nan 8.150 nan 0.000 0.442 66 D N 0.118 120.488 120.400 -0.050 0.000 2.144 66 D HA -0.032 4.608 4.640 -0.000 0.000 0.199 66 D C 2.060 178.342 176.300 -0.030 0.000 0.984 66 D CA 1.506 55.481 54.000 -0.041 0.000 0.834 66 D CB -0.338 40.431 40.800 -0.053 0.000 0.955 66 D HN 0.428 nan 8.370 nan 0.000 0.465 67 A N -0.086 122.715 122.820 -0.033 0.000 2.168 67 A HA 0.408 4.728 4.320 -0.000 0.000 0.215 67 A C 1.313 178.899 177.584 0.003 0.000 1.152 67 A CA 1.287 53.315 52.037 -0.014 0.000 0.716 67 A CB -0.439 18.553 19.000 -0.013 0.000 0.794 67 A HN 0.359 nan 8.150 nan 0.000 0.465 71 R N 2.614 123.097 120.500 -0.029 0.000 2.096 71 R HA -0.102 4.238 4.340 -0.000 0.000 0.240 71 R C 1.532 177.697 176.300 -0.225 0.000 1.139 71 R CA 2.507 58.538 56.100 -0.114 0.000 0.952 71 R CB -0.845 29.366 30.300 -0.148 0.000 0.854 71 R HN 0.360 nan 8.270 nan 0.000 0.436 72 V N 0.820 120.599 119.914 -0.226 0.000 2.261 72 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 72 V C 2.422 178.370 176.094 -0.243 0.000 1.047 72 V CA 2.043 64.154 62.300 -0.314 0.000 1.015 72 V CB -0.609 31.127 31.823 -0.145 0.000 0.642 72 V HN 0.369 nan 8.190 nan 0.000 0.446 73 Q N -0.135 119.637 119.800 -0.048 0.000 2.135 73 Q HA -0.156 4.184 4.340 -0.000 0.000 0.204 73 Q C 2.420 178.413 176.000 -0.011 0.000 0.981 73 Q CA 1.970 57.798 55.803 0.041 0.000 0.856 73 Q CB -0.785 27.983 28.738 0.050 0.000 0.902 73 Q HN 0.663 nan 8.270 nan 0.000 0.425 74 A N 1.198 124.028 122.820 0.017 0.000 1.902 74 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 74 A C 1.764 179.396 177.584 0.080 0.000 1.181 74 A CA 1.830 53.962 52.037 0.158 0.000 0.623 74 A CB -0.439 18.734 19.000 0.288 0.000 0.818 74 A HN 0.227 nan 8.150 nan 0.000 0.443 75 D N -1.488 118.870 120.400 -0.071 0.000 2.144 75 D HA -0.112 4.528 4.640 -0.000 0.000 0.200 75 D C 1.670 177.901 176.300 -0.114 0.000 0.978 75 D CA 1.167 55.095 54.000 -0.120 0.000 0.833 75 D CB -0.388 40.230 40.800 -0.305 0.000 0.961 75 D HN 0.696 nan 8.370 nan 0.000 0.470 76 Y N 0.706 120.946 120.300 -0.101 0.000 2.181 76 Y HA -0.196 4.354 4.550 -0.000 0.000 0.288 76 Y C 2.638 178.413 175.900 -0.208 0.000 1.146 76 Y CA 1.096 59.126 58.100 -0.116 0.000 1.164 76 Y CB -0.235 38.167 38.460 -0.097 0.000 0.982 76 Y HN -0.044 nan 8.280 nan 0.000 0.515 77 T N -0.221 114.212 114.554 -0.201 0.000 2.720 77 T HA -0.150 4.200 4.350 -0.000 0.000 0.268 77 T C 1.324 175.684 174.700 -0.566 0.000 1.037 77 T CA 0.899 62.672 62.100 -0.546 0.000 1.144 77 T CB -0.955 67.208 68.868 -1.175 0.000 0.864 77 T HN 0.456 nan 8.240 nan 0.000 0.444 81 G N 0.039 108.820 108.800 -0.031 0.000 2.462 81 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.220 81 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.220 81 G C 1.259 176.175 174.900 0.027 0.000 1.121 81 G CA 1.792 46.899 45.100 0.011 0.000 0.758 81 G HN 0.295 nan 8.290 nan 0.000 0.559 82 T N 0.595 115.167 114.554 0.029 0.000 2.821 82 T HA 0.020 4.370 4.350 -0.000 0.000 0.267 82 T C 1.545 176.261 174.700 0.028 0.000 1.046 82 T CA 0.593 62.714 62.100 0.035 0.000 1.139 82 T CB -0.056 68.837 68.868 0.042 0.000 0.871 82 T HN 0.047 nan 8.240 nan 0.000 0.454 86 A N 1.982 124.804 122.820 0.003 0.000 1.877 86 A HA 0.054 4.374 4.320 -0.000 0.000 0.216 86 A C 2.173 179.747 177.584 -0.017 0.000 1.186 86 A CA 1.152 53.185 52.037 -0.007 0.000 0.620 86 A CB -0.752 18.250 19.000 0.003 0.000 0.822 86 A HN 0.196 nan 8.150 nan 0.000 0.443 87 L N -0.270 120.946 121.223 -0.012 0.000 2.042 87 L HA -0.117 4.223 4.340 -0.000 0.000 0.210 87 L C 1.277 178.134 176.870 -0.022 0.000 1.076 87 L CA 0.475 55.305 54.840 -0.016 0.000 0.749 87 L CB -0.814 41.239 42.059 -0.011 0.000 0.893 87 L HN 0.189 nan 8.230 nan 0.000 0.432 91 D N 0.865 121.249 120.400 -0.026 0.000 2.117 91 D HA -0.092 4.548 4.640 -0.000 0.000 0.197 91 D C 1.833 178.112 176.300 -0.036 0.000 0.987 91 D CA 2.257 56.247 54.000 -0.016 0.000 0.829 91 D CB 0.179 40.956 40.800 -0.038 0.000 0.961 91 D HN 0.343 nan 8.370 nan 0.000 0.460 92 S N -0.338 115.308 115.700 -0.089 0.000 2.382 92 S HA -0.100 4.370 4.470 -0.000 0.000 0.228 92 S C 2.028 176.703 174.600 0.125 0.000 1.027 92 S CA 0.616 58.758 58.200 -0.096 0.000 0.991 92 S CB -0.306 62.875 63.200 -0.031 0.000 0.823 92 S HN 0.319 nan 8.310 nan 0.000 0.469 93 L N 1.256 122.540 121.223 0.102 0.000 2.093 93 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 93 L C 2.658 179.614 176.870 0.143 0.000 1.085 93 L CA 1.117 56.042 54.840 0.142 0.000 0.755 93 L CB -0.520 41.549 42.059 0.015 0.000 0.904 93 L HN 0.363 nan 8.230 nan 0.000 0.435 94 Q N -1.137 118.713 119.800 0.085 0.000 2.224 94 Q HA -0.217 4.123 4.340 -0.000 0.000 0.203 94 Q C 1.987 178.025 176.000 0.063 0.000 0.970 94 Q CA 1.064 56.904 55.803 0.062 0.000 0.865 94 Q CB -0.179 28.586 28.738 0.045 0.000 0.922 94 Q HN 0.503 nan 8.270 nan 0.000 0.445 95 H N -0.905 118.090 119.070 -0.125 0.000 2.489 95 H HA -0.138 4.418 4.556 -0.000 0.000 0.295 95 H C 0.213 175.220 175.328 -0.534 0.000 1.082 95 H CA 1.144 56.989 56.048 -0.338 0.000 1.295 95 H CB 0.076 29.558 29.762 -0.466 0.000 1.380 95 H HN 0.300 nan 8.280 nan 0.000 0.548 96 Y N -1.281 119.077 120.300 0.098 0.000 2.756 96 Y HA 0.305 4.855 4.550 -0.000 0.000 0.300 96 Y C 1.429 177.348 175.900 0.032 0.000 1.113 96 Y CA -0.021 58.111 58.100 0.054 0.000 1.291 96 Y CB 0.387 38.879 38.460 0.053 0.000 1.175 96 Y HN 0.185 nan 8.280 nan 0.000 0.534 97 G N 0.664 109.506 108.800 0.069 0.000 2.273 97 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.280 97 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.280 97 G C -0.418 174.520 174.900 0.064 0.000 1.047 97 G CA 0.267 45.399 45.100 0.054 0.000 0.869 97 G HN 0.205 nan 8.290 nan 0.000 0.502 98 V N 0.305 120.245 119.914 0.044 0.000 2.398 98 V HA 0.434 4.554 4.120 -0.000 0.000 0.286 98 V C 0.151 176.212 176.094 -0.056 0.000 1.026 98 V CA -0.758 61.522 62.300 -0.033 0.000 0.868 98 V CB 1.883 33.635 31.823 -0.119 0.000 0.982 98 V HN 0.367 nan 8.190 nan 0.000 0.443 99 D N 4.101 124.466 120.400 -0.058 0.000 2.352 99 D HA 0.322 4.962 4.640 -0.000 0.000 0.245 99 D C 0.313 176.544 176.300 -0.115 0.000 1.224 99 D CA 0.101 54.065 54.000 -0.059 0.000 0.879 99 D CB 0.833 41.618 40.800 -0.024 0.000 1.057 99 D HN 0.746 nan 8.370 nan 0.000 0.491 100 T N 1.531 116.013 114.554 -0.121 0.000 2.940 100 T HA 0.761 5.111 4.350 -0.000 0.000 0.288 100 T C -0.130 174.458 174.700 -0.187 0.000 1.033 100 T CA -1.103 60.903 62.100 -0.157 0.000 1.033 100 T CB 1.777 70.570 68.868 -0.126 0.000 1.079 100 T HN 0.164 nan 8.240 nan 0.000 0.496 101 R N 1.067 121.426 120.500 -0.235 0.000 2.564 101 R HA 0.585 4.925 4.340 -0.000 0.000 0.284 101 R C -1.442 174.750 176.300 -0.181 0.000 1.031 101 R CA -0.752 55.196 56.100 -0.254 0.000 0.904 101 R CB 1.954 31.940 30.300 -0.524 0.000 1.199 101 R HN 0.620 nan 8.270 nan 0.000 0.443 102 V N 3.750 123.602 119.914 -0.103 0.000 2.427 102 V HA 0.376 4.496 4.120 -0.000 0.000 0.286 102 V C 0.006 176.105 176.094 0.008 0.000 1.034 102 V CA -0.542 61.720 62.300 -0.064 0.000 0.893 102 V CB 1.694 33.497 31.823 -0.032 0.000 0.982 102 V HN 0.501 nan 8.190 nan 0.000 0.452 103 Q N 2.814 122.649 119.800 0.059 0.000 2.310 103 Q HA 0.461 4.801 4.340 -0.000 0.000 0.270 103 Q C -0.440 175.714 176.000 0.257 0.000 1.025 103 Q CA -0.538 55.395 55.803 0.216 0.000 0.772 103 Q CB 2.453 31.436 28.738 0.409 0.000 1.253 103 Q HN 0.886 nan 8.270 nan 0.000 0.450 104 T N -1.942 112.730 114.554 0.197 0.000 2.867 104 T HA 0.525 4.875 4.350 -0.000 0.000 0.282 104 T C 0.999 175.799 174.700 0.168 0.000 1.000 104 T CA -0.327 61.864 62.100 0.152 0.000 1.042 104 T CB 1.695 70.616 68.868 0.089 0.000 0.973 104 T HN 0.567 nan 8.240 nan 0.000 0.465 105 A N 3.031 125.916 122.820 0.108 0.000 2.019 105 A HA 0.230 4.550 4.320 -0.000 0.000 0.219 105 A C 1.043 178.679 177.584 0.087 0.000 1.164 105 A CA 0.586 52.675 52.037 0.087 0.000 0.644 105 A CB -0.649 18.352 19.000 0.001 0.000 0.805 105 A HN 0.864 nan 8.150 nan 0.000 0.449 106 I N 2.107 122.715 120.570 0.063 0.000 2.307 106 I HA 0.220 4.390 4.170 -0.000 0.000 0.289 106 I C -1.942 174.193 176.117 0.031 0.000 1.021 106 I CA -2.368 58.949 61.300 0.029 0.000 1.224 106 I CB 1.544 39.538 38.000 -0.008 0.000 1.376 106 I HN 0.147 nan 8.210 nan 0.000 0.470 110 N N -0.138 118.564 118.700 0.002 0.000 2.062 110 N HA -0.108 4.632 4.740 -0.000 0.000 0.191 110 N C 1.561 177.073 175.510 0.003 0.000 1.042 110 N CA 1.883 54.934 53.050 0.002 0.000 0.845 110 N CB 0.191 38.677 38.487 -0.002 0.000 1.024 110 N HN 0.134 nan 8.380 nan 0.000 0.424 111 V N 0.814 120.729 119.914 0.001 0.000 2.332 111 V HA -0.047 4.073 4.120 -0.000 0.000 0.248 111 V C 0.860 176.958 176.094 0.006 0.000 1.055 111 V CA 1.572 63.872 62.300 0.001 0.000 1.038 111 V CB -0.531 31.291 31.823 -0.002 0.000 0.651 111 V HN 0.493 nan 8.190 nan 0.000 0.450 112 A N -1.147 121.681 122.820 0.013 0.000 2.604 112 A HA 0.521 4.841 4.320 -0.000 0.000 0.295 112 A C -0.524 177.082 177.584 0.037 0.000 1.067 112 A CA -0.557 51.492 52.037 0.021 0.000 0.683 112 A CB 0.993 20.007 19.000 0.023 0.000 1.281 112 A HN 0.223 nan 8.150 nan 0.000 0.407 113 E N 2.359 122.587 120.200 0.047 0.000 2.415 113 E HA 0.242 4.592 4.350 -0.000 0.000 0.263 113 E C -1.996 174.661 176.600 0.094 0.000 0.995 113 E CA -1.283 55.158 56.400 0.069 0.000 0.915 113 E CB 0.571 30.326 29.700 0.093 0.000 0.951 113 E HN 0.402 nan 8.360 nan 0.000 0.449 114 P HA -0.072 nan 4.420 nan 0.000 0.274 114 P C -1.058 176.328 177.300 0.143 0.000 1.237 114 P CA -0.113 63.048 63.100 0.101 0.000 0.793 114 P CB 0.325 32.058 31.700 0.054 0.000 0.977 115 Y N 2.915 123.265 120.300 0.083 0.000 2.436 115 Y HA 0.380 4.930 4.550 -0.000 0.000 0.336 115 Y C -0.308 175.634 175.900 0.069 0.000 1.049 115 Y CA -0.106 58.061 58.100 0.113 0.000 1.294 115 Y CB -0.259 38.265 38.460 0.106 0.000 1.179 115 Y HN 0.143 nan 8.280 nan 0.000 0.520 116 I N 8.211 128.356 120.570 -0.707 0.000 2.534 116 I HA 0.280 4.450 4.170 -0.000 0.000 0.286 116 I C 0.833 176.578 176.117 -0.620 0.000 1.094 116 I CA -0.790 60.127 61.300 -0.638 0.000 1.055 116 I CB 1.903 39.744 38.000 -0.265 0.000 1.225 116 I HN 0.623 nan 8.210 nan 0.000 0.435 117 R N 4.445 124.550 120.500 -0.658 0.000 2.119 117 R HA -0.184 4.155 4.340 -0.000 0.000 0.246 117 R C 1.921 178.162 176.300 -0.098 0.000 1.146 117 R CA 2.486 58.456 56.100 -0.217 0.000 0.962 117 R CB -0.271 29.986 30.300 -0.073 0.000 0.863 117 R HN 0.909 nan 8.270 nan 0.000 0.442 118 G N 0.798 109.521 108.800 -0.129 0.000 2.491 118 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.218 118 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.218 118 G C 1.402 176.236 174.900 -0.110 0.000 1.180 118 G CA 0.797 45.841 45.100 -0.093 0.000 0.774 118 G HN 0.252 nan 8.290 nan 0.000 0.562 119 R N 0.619 121.023 120.500 -0.159 0.000 2.070 119 R HA -0.007 4.333 4.340 -0.000 0.000 0.233 119 R C 3.081 179.235 176.300 -0.242 0.000 1.137 119 R CA 1.329 57.269 56.100 -0.267 0.000 0.945 119 R CB -1.132 29.017 30.300 -0.252 0.000 0.845 119 R HN 0.347 nan 8.270 nan 0.000 0.430 120 A N 1.662 124.478 122.820 -0.007 0.000 1.903 120 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 120 A C 2.429 180.101 177.584 0.147 0.000 1.191 120 A CA 1.488 53.646 52.037 0.203 0.000 0.638 120 A CB -0.790 18.466 19.000 0.427 0.000 0.823 120 A HN 0.207 nan 8.150 nan 0.000 0.451 121 L N -1.287 119.988 121.223 0.087 0.000 1.989 121 L HA -0.237 4.103 4.340 -0.000 0.000 0.211 121 L C 2.926 179.825 176.870 0.048 0.000 1.071 121 L CA 1.848 56.732 54.840 0.074 0.000 0.749 121 L CB -0.544 41.541 42.059 0.043 0.000 0.890 121 L HN 0.375 nan 8.230 nan 0.000 0.431 122 R N -1.042 119.449 120.500 -0.014 0.000 2.105 122 R HA -0.182 4.157 4.340 -0.000 0.000 0.239 122 R C 2.154 178.476 176.300 0.037 0.000 1.135 122 R CA 1.492 57.578 56.100 -0.025 0.000 0.967 122 R CB -0.570 29.674 30.300 -0.093 0.000 0.861 122 R HN 0.551 nan 8.270 nan 0.000 0.442 123 H N 0.342 119.429 119.070 0.028 0.000 2.293 123 H HA -0.086 4.470 4.556 -0.000 0.000 0.300 123 H C 2.234 177.580 175.328 0.030 0.000 1.082 123 H CA 1.312 57.373 56.048 0.022 0.000 1.308 123 H CB 0.009 29.778 29.762 0.011 0.000 1.375 123 H HN 0.080 nan 8.280 nan 0.000 0.495 124 L N 0.572 121.901 121.223 0.177 0.000 2.083 124 L HA -0.186 4.154 4.340 -0.000 0.000 0.209 124 L C 2.059 178.988 176.870 0.099 0.000 1.083 124 L CA 1.292 56.204 54.840 0.120 0.000 0.752 124 L CB -0.332 41.792 42.059 0.108 0.000 0.899 124 L HN 0.407 nan 8.230 nan 0.000 0.433 125 E N 0.291 120.542 120.200 0.086 0.000 2.265 125 E HA -0.178 4.172 4.350 -0.000 0.000 0.196 125 E C 1.368 178.007 176.600 0.064 0.000 0.996 125 E CA 0.749 57.186 56.400 0.062 0.000 0.832 125 E CB 0.009 29.736 29.700 0.046 0.000 0.756 125 E HN 0.447 nan 8.360 nan 0.000 0.491 126 K N 0.728 121.179 120.400 0.085 0.000 2.469 126 K HA 0.095 4.415 4.320 -0.000 0.000 0.201 126 K C -0.178 176.476 176.600 0.090 0.000 1.028 126 K CA -0.107 56.229 56.287 0.082 0.000 1.170 126 K CB 0.267 32.827 32.500 0.099 0.000 0.874 126 K HN 0.026 nan 8.250 nan 0.000 0.507 127 N N 1.756 120.516 118.700 0.100 0.000 2.754 127 N HA -0.185 4.555 4.740 -0.000 0.000 0.248 127 N C -0.865 174.789 175.510 0.241 0.000 1.093 127 N CA 0.974 54.112 53.050 0.146 0.000 0.699 127 N CB -0.864 37.674 38.487 0.084 0.000 1.016 127 N HN 0.359 nan 8.380 nan 0.000 0.552 128 R N 0.075 120.658 120.500 0.138 0.000 2.668 128 R HA 0.611 4.951 4.340 -0.000 0.000 0.279 128 R C 0.573 176.859 176.300 -0.024 0.000 0.976 128 R CA -0.698 55.418 56.100 0.028 0.000 0.978 128 R CB 1.463 31.735 30.300 -0.046 0.000 1.133 128 R HN 0.071 nan 8.270 nan 0.000 0.484 129 I N 1.995 122.473 120.570 -0.153 0.000 2.365 129 I HA 0.197 4.367 4.170 -0.000 0.000 0.291 129 I C -0.338 175.667 176.117 -0.187 0.000 1.004 129 I CA -0.735 60.468 61.300 -0.162 0.000 1.311 129 I CB 1.670 39.534 38.000 -0.227 0.000 1.401 129 I HN 0.176 nan 8.210 nan 0.000 0.491 130 V N 7.445 127.232 119.914 -0.212 0.000 2.398 130 V HA 0.311 4.431 4.120 -0.000 0.000 0.286 130 V C -0.051 175.761 176.094 -0.470 0.000 1.026 130 V CA -0.616 61.474 62.300 -0.349 0.000 0.868 130 V CB 1.824 33.404 31.823 -0.405 0.000 0.982 130 V HN 0.373 nan 8.190 nan 0.000 0.443 131 V N 5.804 125.478 119.914 -0.401 0.000 2.357 131 V HA 0.465 4.584 4.120 -0.000 0.000 0.284 131 V C -0.366 175.557 176.094 -0.284 0.000 1.018 131 V CA -0.496 61.624 62.300 -0.299 0.000 0.841 131 V CB 1.095 32.833 31.823 -0.142 0.000 0.991 131 V HN 0.644 nan 8.190 nan 0.000 0.437 132 F N 2.681 122.623 119.950 -0.013 0.000 2.396 132 F HA 0.712 5.239 4.527 -0.000 0.000 0.343 132 F C 1.058 176.840 175.800 -0.030 0.000 1.104 132 F CA -0.069 57.912 58.000 -0.033 0.000 1.161 132 F CB 1.556 40.500 39.000 -0.093 0.000 1.146 132 F HN 0.581 nan 8.300 nan 0.000 0.522 133 G N 0.445 109.353 108.800 0.180 0.000 2.605 133 G HA2 0.528 4.488 3.960 -0.000 0.000 0.296 133 G HA3 0.528 4.488 3.960 -0.000 0.000 0.296 133 G C -0.246 174.696 174.900 0.070 0.000 1.304 133 G CA -0.548 44.609 45.100 0.095 0.000 0.941 133 G HN 1.212 nan 8.290 nan 0.000 0.475 134 A N -1.038 121.812 122.820 0.051 0.000 2.887 134 A HA 0.224 4.544 4.320 -0.000 0.000 0.257 134 A C 2.395 180.000 177.584 0.035 0.000 1.372 134 A CA 1.754 53.820 52.037 0.048 0.000 0.879 134 A CB -1.526 17.505 19.000 0.052 0.000 1.082 134 A HN 3.053 nan 8.150 nan 0.000 0.703 135 G N -0.317 108.492 108.800 0.014 0.000 2.665 135 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.326 135 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.326 135 G C 0.974 175.819 174.900 -0.092 0.000 1.231 135 G CA 1.818 46.904 45.100 -0.024 0.000 0.992 135 G HN 2.293 nan 8.290 nan 0.000 0.549 136 I N -1.553 118.971 120.570 -0.077 0.000 3.936 136 I HA 0.601 4.771 4.170 -0.000 0.000 0.330 136 I C 1.488 177.586 176.117 -0.033 0.000 1.509 136 I CA 0.786 62.007 61.300 -0.131 0.000 1.126 136 I CB 0.369 38.227 38.000 -0.236 0.000 1.115 136 I HN 2.094 nan 8.210 nan 0.000 0.424 137 G N 1.442 110.270 108.800 0.048 0.000 2.168 137 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.263 137 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.263 137 G C 0.188 175.225 174.900 0.228 0.000 0.977 137 G CA 0.500 45.679 45.100 0.131 0.000 0.659 137 G HN 0.618 nan 8.290 nan 0.000 0.533 138 S N 0.794 116.600 115.700 0.177 0.000 2.526 138 S HA 0.775 5.245 4.470 -0.000 0.000 0.293 138 S C -2.201 172.514 174.600 0.193 0.000 1.092 138 S CA -0.753 57.579 58.200 0.220 0.000 0.980 138 S CB 2.353 65.682 63.200 0.216 0.000 1.048 138 S HN 0.242 nan 8.310 nan 0.000 0.483 139 P HA 0.291 nan 4.420 nan 0.000 0.277 139 P C -0.489 176.849 177.300 0.064 0.000 1.271 139 P CA 0.000 63.011 63.100 -0.149 0.000 0.795 139 P CB 0.126 31.543 31.700 -0.471 0.000 1.101 140 Y N -4.917 115.307 120.300 -0.127 0.000 4.929 140 Y HA -0.265 4.285 4.550 -0.000 0.000 0.253 140 Y C 0.563 176.237 175.900 -0.377 0.000 0.946 140 Y CA 0.563 58.511 58.100 -0.255 0.000 1.905 140 Y CB -2.561 35.685 38.460 -0.357 0.000 1.400 140 Y HN 0.128 nan 8.280 nan 0.000 0.531 141 F N 0.165 120.155 119.950 0.066 0.000 2.450 141 F HA 0.569 5.096 4.527 -0.000 0.000 0.328 141 F C 0.868 176.674 175.800 0.010 0.000 1.068 141 F CA -0.311 57.711 58.000 0.036 0.000 1.007 141 F CB 1.226 40.237 39.000 0.019 0.000 1.251 141 F HN -0.095 nan 8.300 nan 0.000 0.492 142 S N -1.031 114.795 115.700 0.210 0.000 2.745 142 S HA 0.306 4.776 4.470 -0.000 0.000 0.292 142 S C 0.567 175.221 174.600 0.089 0.000 1.133 142 S CA -0.529 57.736 58.200 0.109 0.000 0.998 142 S CB 1.295 64.539 63.200 0.073 0.000 1.087 142 S HN 0.579 nan 8.310 nan 0.000 0.551 143 T N 1.101 115.688 114.554 0.054 0.000 2.962 143 T HA -0.045 4.305 4.350 -0.000 0.000 0.270 143 T C 0.750 175.463 174.700 0.021 0.000 1.088 143 T CA 1.446 63.566 62.100 0.034 0.000 1.127 143 T CB -0.553 68.332 68.868 0.029 0.000 0.883 143 T HN 0.596 nan 8.240 nan 0.000 0.493 144 D N 1.149 121.566 120.400 0.029 0.000 2.117 144 D HA -0.046 4.594 4.640 -0.000 0.000 0.198 144 D C 2.326 178.634 176.300 0.014 0.000 0.982 144 D CA 1.132 55.144 54.000 0.020 0.000 0.828 144 D CB -0.687 40.129 40.800 0.027 0.000 0.967 144 D HN 0.298 nan 8.370 nan 0.000 0.464 145 T N 0.176 114.754 114.554 0.038 0.000 2.759 145 T HA -0.120 4.230 4.350 -0.000 0.000 0.269 145 T C 1.975 176.641 174.700 -0.056 0.000 1.042 145 T CA 1.647 63.762 62.100 0.025 0.000 1.140 145 T CB -0.501 68.446 68.868 0.130 0.000 0.864 145 T HN 0.158 nan 8.240 nan 0.000 0.455 146 T N 1.944 116.466 114.554 -0.053 0.000 2.737 146 T HA 0.007 4.357 4.350 -0.000 0.000 0.265 146 T C 2.450 177.073 174.700 -0.128 0.000 1.038 146 T CA 1.145 63.176 62.100 -0.116 0.000 1.144 146 T CB -0.542 68.280 68.868 -0.076 0.000 0.866 146 T HN 0.445 nan 8.240 nan 0.000 0.434 147 A N 1.373 124.155 122.820 -0.064 0.000 1.902 147 A HA 0.192 4.512 4.320 -0.000 0.000 0.217 147 A C 2.611 180.159 177.584 -0.060 0.000 1.181 147 A CA 1.798 53.807 52.037 -0.046 0.000 0.623 147 A CB -1.053 17.942 19.000 -0.010 0.000 0.818 147 A HN 0.501 nan 8.150 nan 0.000 0.443 148 A N -0.458 122.328 122.820 -0.056 0.000 1.855 148 A HA 0.013 4.333 4.320 -0.000 0.000 0.215 148 A C 2.144 179.676 177.584 -0.087 0.000 1.191 148 A CA 1.658 53.662 52.037 -0.055 0.000 0.613 148 A CB -0.725 18.252 19.000 -0.039 0.000 0.829 148 A HN 0.663 nan 8.150 nan 0.000 0.442 149 L N -0.317 120.832 121.223 -0.123 0.000 2.012 149 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 149 L C 2.474 179.226 176.870 -0.196 0.000 1.073 149 L CA 1.911 56.655 54.840 -0.159 0.000 0.748 149 L CB -0.486 41.446 42.059 -0.212 0.000 0.891 149 L HN 0.240 nan 8.230 nan 0.000 0.431 150 R N -0.256 120.074 120.500 -0.283 0.000 2.096 150 R HA -0.047 4.292 4.340 -0.000 0.000 0.235 150 R C 2.193 178.391 176.300 -0.169 0.000 1.127 150 R CA 1.317 57.175 56.100 -0.404 0.000 0.968 150 R CB -1.134 28.759 30.300 -0.679 0.000 0.861 150 R HN 0.553 nan 8.270 nan 0.000 0.440 151 A N 1.087 123.855 122.820 -0.086 0.000 1.933 151 A HA -0.070 4.250 4.320 -0.000 0.000 0.218 151 A C 2.360 179.937 177.584 -0.011 0.000 1.175 151 A CA 1.774 53.802 52.037 -0.015 0.000 0.628 151 A CB -0.459 18.531 19.000 -0.015 0.000 0.814 151 A HN 0.350 nan 8.150 nan 0.000 0.444 152 A N -0.307 122.491 122.820 -0.036 0.000 1.930 152 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 152 A C 1.916 179.496 177.584 -0.007 0.000 1.175 152 A CA 1.495 53.518 52.037 -0.024 0.000 0.627 152 A CB -0.410 18.566 19.000 -0.040 0.000 0.815 152 A HN 0.631 nan 8.150 nan 0.000 0.443 153 E N -0.112 120.079 120.200 -0.014 0.000 2.072 153 E HA -0.112 4.238 4.350 -0.000 0.000 0.190 153 E C 1.783 178.426 176.600 0.072 0.000 0.982 153 E CA 1.374 57.792 56.400 0.030 0.000 0.803 153 E CB -0.314 29.414 29.700 0.047 0.000 0.755 153 E HN 0.892 nan 8.360 nan 0.000 0.453 154 I N -1.144 119.480 120.570 0.090 0.000 3.684 154 I HA 0.099 4.269 4.170 -0.000 0.000 0.304 154 I C -0.591 175.580 176.117 0.089 0.000 1.278 154 I CA 0.091 61.471 61.300 0.132 0.000 1.272 154 I CB -0.281 37.846 38.000 0.212 0.000 1.029 154 I HN -0.088 nan 8.210 nan 0.000 0.458 155 E N 1.318 121.553 120.200 0.059 0.000 2.240 155 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 155 E C 0.143 176.774 176.600 0.052 0.000 1.385 155 E CA 0.213 56.641 56.400 0.046 0.000 0.686 155 E CB -1.256 28.471 29.700 0.045 0.000 1.125 155 E HN 0.725 nan 8.360 nan 0.000 0.359 156 A N 1.180 124.026 122.820 0.044 0.000 2.316 156 A HA 0.285 4.605 4.320 -0.000 0.000 0.284 156 A C 0.962 178.562 177.584 0.027 0.000 1.115 156 A CA -0.466 51.593 52.037 0.036 0.000 0.812 156 A CB 0.616 19.630 19.000 0.024 0.000 1.064 156 A HN 0.239 nan 8.150 nan 0.000 0.489 157 D N 0.472 120.894 120.400 0.037 0.000 2.194 157 D HA 0.231 4.871 4.640 -0.000 0.000 0.204 157 D C 0.751 177.018 176.300 -0.054 0.000 0.964 157 D CA 1.888 55.940 54.000 0.087 0.000 0.846 157 D CB 0.143 41.114 40.800 0.283 0.000 0.962 157 D HN 0.700 nan 8.370 nan 0.000 0.490 158 A N -0.146 122.506 122.820 -0.279 0.000 2.609 158 A HA 0.645 4.965 4.320 -0.000 0.000 0.291 158 A C -1.438 175.994 177.584 -0.253 0.000 1.096 158 A CA -0.619 51.162 52.037 -0.427 0.000 0.684 158 A CB 1.367 19.640 19.000 -1.212 0.000 1.282 158 A HN 0.006 nan 8.150 nan 0.000 0.412 159 I N 2.180 122.656 120.570 -0.157 0.000 2.390 159 I HA 0.286 4.456 4.170 -0.000 0.000 0.283 159 I C -0.351 175.751 176.117 -0.024 0.000 1.016 159 I CA -0.196 61.066 61.300 -0.063 0.000 1.151 159 I CB 1.016 39.006 38.000 -0.017 0.000 1.293 159 I HN 0.518 nan 8.210 nan 0.000 0.458 163 K N 1.266 121.399 120.400 -0.444 0.000 2.270 163 K HA 0.254 4.574 4.320 -0.000 0.000 0.276 163 K C 0.540 177.042 176.600 -0.164 0.000 1.023 163 K CA -0.112 56.043 56.287 -0.220 0.000 0.955 163 K CB 0.550 32.959 32.500 -0.152 0.000 0.975 163 K HN 0.578 nan 8.250 nan 0.000 0.471 164 N N 2.354 120.998 118.700 -0.094 0.000 3.322 164 N HA 0.141 4.881 4.740 -0.000 0.000 0.290 164 N C -0.022 175.466 175.510 -0.038 0.000 1.297 164 N CA 0.437 53.451 53.050 -0.059 0.000 1.167 164 N CB 0.073 38.534 38.487 -0.042 0.000 1.434 164 N HN 0.792 nan 8.380 nan 0.000 0.526 165 G N -0.002 108.778 108.800 -0.033 0.000 3.714 165 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.146 165 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.146 165 G C -0.422 174.479 174.900 0.002 0.000 2.286 165 G CA -0.216 44.876 45.100 -0.013 0.000 1.218 165 G HN 0.204 nan 8.290 nan 0.000 0.362 166 V N 3.632 123.548 119.914 0.003 0.000 2.814 166 V HA 0.316 4.436 4.120 -0.000 0.000 0.307 166 V C 0.949 177.092 176.094 0.082 0.000 1.089 166 V CA 1.417 63.746 62.300 0.049 0.000 1.212 166 V CB 1.252 33.109 31.823 0.057 0.000 0.912 166 V HN 0.769 nan 8.190 nan 0.000 0.497 167 D N 1.070 121.577 120.400 0.179 0.000 2.479 167 D HA 0.401 5.041 4.640 -0.000 0.000 0.218 167 D C 0.358 176.785 176.300 0.212 0.000 1.177 167 D CA 0.608 54.723 54.000 0.192 0.000 0.830 167 D CB 1.000 41.916 40.800 0.193 0.000 1.014 167 D HN 0.838 nan 8.370 nan 0.000 0.503 168 G N -0.787 108.146 108.800 0.221 0.000 2.324 168 G HA2 0.289 4.249 3.960 -0.000 0.000 0.293 168 G HA3 0.289 4.249 3.960 -0.000 0.000 0.293 168 G C -1.818 173.133 174.900 0.085 0.000 1.297 168 G CA -0.616 44.541 45.100 0.094 0.000 0.853 168 G HN 0.043 nan 8.290 nan 0.000 0.535 169 V N 0.795 120.711 119.914 0.004 0.000 2.432 169 V HA 0.599 4.719 4.120 -0.000 0.000 0.275 169 V C -0.710 175.408 176.094 0.041 0.000 1.043 169 V CA -0.264 62.103 62.300 0.113 0.000 0.925 169 V CB 0.508 32.401 31.823 0.117 0.000 0.985 169 V HN 0.558 nan 8.190 nan 0.000 0.466 170 Y N 2.353 122.792 120.300 0.231 0.000 2.509 170 Y HA 0.351 4.901 4.550 -0.000 0.000 0.341 170 Y C 1.108 177.158 175.900 0.251 0.000 1.038 170 Y CA -0.804 57.394 58.100 0.163 0.000 1.089 170 Y CB 1.496 39.991 38.460 0.058 0.000 1.241 170 Y HN 0.527 nan 8.280 nan 0.000 0.468 171 N N 0.681 119.576 118.700 0.325 0.000 2.376 171 N HA 0.151 4.891 4.740 -0.000 0.000 0.177 171 N C -0.442 175.182 175.510 0.189 0.000 1.024 171 N CA 0.764 53.993 53.050 0.298 0.000 0.893 171 N CB 0.270 38.887 38.487 0.216 0.000 0.980 171 N HN 0.686 nan 8.380 nan 0.000 0.439 172 A N -0.791 122.130 122.820 0.169 0.000 2.423 172 A HA 0.326 4.646 4.320 -0.000 0.000 0.304 172 A C -1.178 176.450 177.584 0.074 0.000 1.104 172 A CA -0.715 51.381 52.037 0.099 0.000 0.757 172 A CB 0.756 19.792 19.000 0.059 0.000 1.313 172 A HN 0.193 nan 8.150 nan 0.000 0.423 173 D N 2.162 122.574 120.400 0.020 0.000 2.356 173 D HA 0.078 4.718 4.640 -0.000 0.000 0.272 173 D C -1.212 175.019 176.300 -0.116 0.000 1.337 173 D CA -1.162 52.818 54.000 -0.033 0.000 0.970 173 D CB 0.867 41.653 40.800 -0.024 0.000 1.092 173 D HN 0.219 nan 8.370 nan 0.000 0.516 174 P HA -0.158 nan 4.420 nan 0.000 0.229 174 P C 0.733 177.887 177.300 -0.243 0.000 1.150 174 P CA 0.693 63.536 63.100 -0.429 0.000 0.765 174 P CB 0.488 31.599 31.700 -0.981 0.000 0.783 175 K N 0.523 120.825 120.400 -0.162 0.000 2.166 175 K HA 0.059 4.379 4.320 -0.000 0.000 0.201 175 K C 2.023 178.579 176.600 -0.073 0.000 1.052 175 K CA 0.956 57.181 56.287 -0.104 0.000 0.969 175 K CB -0.156 32.297 32.500 -0.078 0.000 0.761 175 K HN 0.272 nan 8.250 nan 0.000 0.459 176 K N 0.920 121.282 120.400 -0.063 0.000 2.029 176 K HA -0.046 4.274 4.320 -0.000 0.000 0.205 176 K C 0.653 177.229 176.600 -0.039 0.000 1.042 176 K CA 0.648 56.910 56.287 -0.042 0.000 0.949 176 K CB -0.149 32.334 32.500 -0.029 0.000 0.740 176 K HN -0.010 nan 8.250 nan 0.000 0.442 177 D N -0.041 120.333 120.400 -0.042 0.000 2.312 177 D HA 0.151 4.791 4.640 -0.000 0.000 0.252 177 D C 0.220 176.492 176.300 -0.046 0.000 1.150 177 D CA -0.139 53.841 54.000 -0.032 0.000 0.870 177 D CB 1.551 42.340 40.800 -0.017 0.000 1.153 177 D HN 0.218 nan 8.370 nan 0.000 0.457 178 A N 4.257 127.057 122.820 -0.033 0.000 2.123 178 A HA -0.042 4.278 4.320 -0.000 0.000 0.214 178 A C 1.291 178.863 177.584 -0.021 0.000 1.152 178 A CA 0.287 52.305 52.037 -0.033 0.000 0.728 178 A CB -0.042 18.943 19.000 -0.024 0.000 0.814 178 A HN 0.600 nan 8.150 nan 0.000 0.464 179 N N 0.470 119.163 118.700 -0.012 0.000 2.230 179 N HA 0.238 4.978 4.740 -0.000 0.000 0.202 179 N C 0.502 176.020 175.510 0.014 0.000 1.119 179 N CA 0.597 53.647 53.050 -0.000 0.000 0.851 179 N CB 0.061 38.547 38.487 -0.003 0.000 0.990 179 N HN 0.412 nan 8.380 nan 0.000 0.497 180 A N 0.701 123.532 122.820 0.019 0.000 2.520 180 A HA 0.313 4.633 4.320 -0.000 0.000 0.235 180 A C 0.193 177.879 177.584 0.170 0.000 1.065 180 A CA 0.222 52.308 52.037 0.081 0.000 0.764 180 A CB 0.375 19.407 19.000 0.053 0.000 1.002 180 A HN 0.004 nan 8.150 nan 0.000 0.502 181 V N 3.322 123.318 119.914 0.137 0.000 2.577 181 V HA 0.360 4.480 4.120 -0.000 0.000 0.303 181 V C 0.130 176.027 176.094 -0.329 0.000 1.042 181 V CA -0.897 61.401 62.300 -0.003 0.000 0.872 181 V CB 1.682 33.431 31.823 -0.123 0.000 0.998 181 V HN 1.079 nan 8.190 nan 0.000 0.423 182 K N 3.110 123.154 120.400 -0.594 0.000 2.202 182 K HA 0.554 4.874 4.320 -0.000 0.000 0.264 182 K C -0.948 175.354 176.600 -0.495 0.000 1.010 182 K CA -0.383 55.336 56.287 -0.946 0.000 0.940 182 K CB 0.740 32.609 32.500 -1.052 0.000 0.983 182 K HN 0.328 nan 8.250 nan 0.000 0.475 183 F N 1.491 121.289 119.950 -0.253 0.000 2.389 183 F HA 0.082 4.609 4.527 -0.000 0.000 0.337 183 F C 1.312 177.056 175.800 -0.094 0.000 1.112 183 F CA -0.208 57.717 58.000 -0.126 0.000 1.192 183 F CB 0.787 39.733 39.000 -0.090 0.000 1.185 183 F HN 0.654 nan 8.300 nan 0.000 0.552 184 D N 0.797 121.269 120.400 0.120 0.000 2.259 184 D HA 0.012 4.652 4.640 -0.000 0.000 0.216 184 D C -0.150 176.217 176.300 0.111 0.000 0.961 184 D CA 1.070 55.124 54.000 0.091 0.000 0.878 184 D CB 0.311 41.141 40.800 0.050 0.000 1.009 184 D HN 0.586 nan 8.370 nan 0.000 0.490 185 E N 0.271 120.532 120.200 0.103 0.000 2.278 185 E HA 0.523 4.873 4.350 -0.000 0.000 0.272 185 E C -0.931 175.687 176.600 0.029 0.000 0.890 185 E CA -0.262 56.178 56.400 0.066 0.000 0.770 185 E CB 2.686 32.426 29.700 0.067 0.000 1.212 185 E HN -0.064 nan 8.360 nan 0.000 0.415 186 L N 1.204 122.405 121.223 -0.036 0.000 2.327 186 L HA 0.628 4.968 4.340 -0.000 0.000 0.258 186 L C -0.174 176.618 176.870 -0.130 0.000 1.024 186 L CA -0.951 53.828 54.840 -0.102 0.000 0.825 186 L CB 2.437 44.372 42.059 -0.206 0.000 1.386 186 L HN 0.569 nan 8.230 nan 0.000 0.417 187 T N -4.617 109.864 114.554 -0.123 0.000 2.925 187 T HA 0.335 4.685 4.350 -0.000 0.000 0.285 187 T C 0.967 175.590 174.700 -0.128 0.000 1.021 187 T CA -0.698 61.326 62.100 -0.126 0.000 1.042 187 T CB 1.249 70.094 68.868 -0.039 0.000 1.037 187 T HN 0.466 nan 8.240 nan 0.000 0.481 188 H N 1.955 121.013 119.070 -0.021 0.000 2.321 188 H HA -0.121 4.435 4.556 -0.000 0.000 0.295 188 H C 2.402 177.712 175.328 -0.031 0.000 1.102 188 H CA 2.395 58.428 56.048 -0.024 0.000 1.266 188 H CB -0.775 28.980 29.762 -0.011 0.000 1.363 188 H HN 0.893 nan 8.280 nan 0.000 0.492 189 G N 0.323 109.182 108.800 0.098 0.000 2.404 189 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.215 189 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.215 189 G C 1.622 176.523 174.900 0.001 0.000 1.174 189 G CA 0.705 45.830 45.100 0.042 0.000 0.780 189 G HN 0.482 nan 8.290 nan 0.000 0.537 190 E N 0.181 120.368 120.200 -0.022 0.000 2.118 190 E HA -0.132 4.218 4.350 -0.000 0.000 0.195 190 E C 2.551 179.097 176.600 -0.090 0.000 0.992 190 E CA 1.180 57.548 56.400 -0.053 0.000 0.804 190 E CB -0.076 29.583 29.700 -0.068 0.000 0.741 190 E HN 0.277 nan 8.360 nan 0.000 0.458 191 V N 1.188 121.041 119.914 -0.101 0.000 2.490 191 V HA -0.255 3.865 4.120 -0.000 0.000 0.250 191 V C 2.269 178.321 176.094 -0.070 0.000 1.061 191 V CA 1.559 63.784 62.300 -0.125 0.000 1.064 191 V CB -0.415 31.350 31.823 -0.097 0.000 0.670 191 V HN 0.340 nan 8.190 nan 0.000 0.461 192 I N -0.530 120.022 120.570 -0.031 0.000 2.333 192 I HA -0.134 4.036 4.170 -0.000 0.000 0.246 192 I C 2.174 178.281 176.117 -0.017 0.000 1.106 192 I CA 1.182 62.474 61.300 -0.014 0.000 1.411 192 I CB -0.426 37.575 38.000 0.002 0.000 1.082 192 I HN 0.177 nan 8.210 nan 0.000 0.420 193 K N 1.307 121.695 120.400 -0.020 0.000 2.574 193 K HA -0.037 4.283 4.320 -0.000 0.000 0.193 193 K C 1.037 177.628 176.600 -0.016 0.000 1.035 193 K CA 0.656 56.935 56.287 -0.014 0.000 0.982 193 K CB 0.005 32.498 32.500 -0.011 0.000 0.795 193 K HN 0.430 nan 8.250 nan 0.000 0.491 194 R N -1.249 119.233 120.500 -0.029 0.000 2.539 194 R HA 0.098 4.438 4.340 -0.000 0.000 0.342 194 R C 0.578 176.870 176.300 -0.013 0.000 0.941 194 R CA 0.229 56.316 56.100 -0.020 0.000 1.146 194 R CB 1.086 31.355 30.300 -0.051 0.000 1.541 194 R HN 0.146 nan 8.270 nan 0.000 0.525 195 G N 2.297 111.087 108.800 -0.016 0.000 2.341 195 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.292 195 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.292 195 G C 0.711 175.608 174.900 -0.006 0.000 1.021 195 G CA 0.394 45.490 45.100 -0.007 0.000 0.905 195 G HN 0.272 nan 8.290 nan 0.000 0.508 196 L N -0.873 120.332 121.223 -0.030 0.000 2.141 196 L HA 0.038 4.378 4.340 -0.000 0.000 0.209 196 L C 1.750 178.618 176.870 -0.004 0.000 1.094 196 L CA 1.360 56.184 54.840 -0.026 0.000 0.763 196 L CB -0.268 41.728 42.059 -0.104 0.000 0.908 196 L HN 0.441 nan 8.230 nan 0.000 0.437 197 K N 1.138 121.534 120.400 -0.007 0.000 4.007 197 K HA -0.192 4.128 4.320 -0.000 0.000 0.279 197 K C -0.066 176.540 176.600 0.011 0.000 0.919 197 K CA 0.194 56.484 56.287 0.005 0.000 0.800 197 K CB -1.527 30.979 32.500 0.010 0.000 1.572 197 K HN 0.295 nan 8.250 nan 0.000 0.443 201 A N 1.450 124.284 122.820 0.022 0.000 1.908 201 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 201 A C 1.847 179.446 177.584 0.024 0.000 1.181 201 A CA 2.684 54.732 52.037 0.018 0.000 0.627 201 A CB -0.641 18.365 19.000 0.011 0.000 0.818 201 A HN 0.644 nan 8.150 nan 0.000 0.445 202 T N 0.189 114.767 114.554 0.041 0.000 2.737 202 T HA 0.009 4.358 4.350 -0.000 0.000 0.265 202 T C 2.256 176.979 174.700 0.039 0.000 1.038 202 T CA 1.615 63.751 62.100 0.059 0.000 1.144 202 T CB -0.503 68.443 68.868 0.129 0.000 0.866 202 T HN 0.610 nan 8.240 nan 0.000 0.434 203 A N 1.487 124.331 122.820 0.039 0.000 1.908 203 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 203 A C 2.599 180.183 177.584 0.000 0.000 1.181 203 A CA 2.035 54.082 52.037 0.016 0.000 0.627 203 A CB -0.900 18.113 19.000 0.023 0.000 0.818 203 A HN 0.453 nan 8.150 nan 0.000 0.445 204 S N -0.288 115.418 115.700 0.010 0.000 2.370 204 S HA -0.147 4.323 4.470 -0.000 0.000 0.226 204 S C 2.046 176.620 174.600 -0.043 0.000 1.033 204 S CA 1.852 60.055 58.200 0.006 0.000 1.011 204 S CB -0.670 62.545 63.200 0.025 0.000 0.852 204 S HN 0.717 nan 8.310 nan 0.000 0.457 205 T N 3.070 117.605 114.554 -0.032 0.000 2.708 205 T HA 0.001 4.351 4.350 -0.000 0.000 0.266 205 T C 1.797 176.449 174.700 -0.080 0.000 1.037 205 T CA 1.045 63.115 62.100 -0.051 0.000 1.146 205 T CB -0.540 68.315 68.868 -0.022 0.000 0.865 205 T HN 0.221 nan 8.240 nan 0.000 0.435 206 L N 0.828 122.015 121.223 -0.060 0.000 2.012 206 L HA -0.092 4.248 4.340 -0.000 0.000 0.210 206 L C 1.787 178.595 176.870 -0.103 0.000 1.073 206 L CA 0.625 55.424 54.840 -0.068 0.000 0.748 206 L CB -0.708 41.320 42.059 -0.052 0.000 0.891 206 L HN 0.185 nan 8.230 nan 0.000 0.431 210 N N 1.501 120.153 118.700 -0.080 0.000 2.276 210 N HA 0.124 4.864 4.740 -0.000 0.000 0.212 210 N C -0.741 174.754 175.510 -0.025 0.000 1.127 210 N CA 0.256 53.281 53.050 -0.043 0.000 0.834 210 N CB 0.398 38.863 38.487 -0.036 0.000 1.014 210 N HN 0.034 nan 8.380 nan 0.000 0.491 211 D N 0.431 120.808 120.400 -0.038 0.000 2.697 211 D HA -0.197 4.443 4.640 -0.000 0.000 0.238 211 D C -1.014 175.329 176.300 0.072 0.000 1.152 211 D CA 0.564 54.581 54.000 0.028 0.000 0.666 211 D CB -0.999 39.828 40.800 0.045 0.000 1.037 211 D HN 0.344 nan 8.370 nan 0.000 0.423 212 I N 1.016 121.620 120.570 0.057 0.000 2.321 212 I HA 0.246 4.416 4.170 -0.000 0.000 0.291 212 I C 0.679 176.897 176.117 0.167 0.000 0.998 212 I CA -1.009 60.336 61.300 0.075 0.000 1.227 212 I CB 1.170 39.181 38.000 0.018 0.000 1.368 212 I HN -0.025 nan 8.210 nan 0.000 0.466 213 D N 5.836 126.306 120.400 0.118 0.000 2.382 213 D HA 0.353 4.993 4.640 -0.000 0.000 0.240 213 D C -0.560 175.757 176.300 0.030 0.000 1.146 213 D CA 0.209 54.264 54.000 0.091 0.000 0.897 213 D CB 0.986 41.839 40.800 0.088 0.000 1.197 213 D HN 0.088 nan 8.370 nan 0.000 0.432 214 L N 1.503 122.740 121.223 0.024 0.000 2.356 214 L HA 0.409 4.749 4.340 -0.000 0.000 0.277 214 L C -0.691 176.194 176.870 0.025 0.000 0.996 214 L CA -0.781 54.074 54.840 0.024 0.000 0.822 214 L CB 2.038 44.125 42.059 0.047 0.000 1.256 214 L HN 0.089 nan 8.230 nan 0.000 0.413 215 V N 4.182 124.130 119.914 0.056 0.000 2.444 215 V HA 0.540 4.660 4.120 -0.000 0.000 0.294 215 V C -0.433 175.793 176.094 0.220 0.000 1.022 215 V CA -0.777 61.604 62.300 0.134 0.000 0.850 215 V CB 2.073 33.976 31.823 0.133 0.000 0.992 215 V HN 0.386 nan 8.190 nan 0.000 0.426 216 V N 6.800 126.825 119.914 0.186 0.000 2.370 216 V HA 0.706 4.826 4.120 -0.000 0.000 0.283 216 V C -0.381 175.850 176.094 0.228 0.000 1.023 216 V CA -0.341 62.034 62.300 0.125 0.000 0.857 216 V CB 0.921 32.785 31.823 0.069 0.000 0.985 216 V HN 0.833 nan 8.190 nan 0.000 0.443 217 F N 2.575 122.548 119.950 0.038 0.000 2.711 217 F HA 0.703 5.230 4.527 -0.000 0.000 0.313 217 F C -0.781 175.047 175.800 0.047 0.000 1.141 217 F CA -1.214 56.813 58.000 0.046 0.000 0.941 217 F CB 1.619 40.642 39.000 0.037 0.000 1.349 217 F HN 0.375 nan 8.300 nan 0.000 0.464 221 E N 1.786 122.035 120.200 0.082 0.000 2.200 221 E HA 0.626 4.976 4.350 -0.000 0.000 0.283 221 E C -0.145 176.499 176.600 0.074 0.000 1.015 221 E CA -0.326 56.120 56.400 0.077 0.000 0.819 221 E CB 0.993 30.751 29.700 0.096 0.000 1.081 221 E HN 0.266 nan 8.360 nan 0.000 0.397 222 A N 3.551 126.402 122.820 0.053 0.000 2.566 222 A HA 0.390 4.710 4.320 -0.000 0.000 0.245 222 A C 1.345 178.958 177.584 0.048 0.000 1.056 222 A CA 0.693 52.756 52.037 0.044 0.000 0.757 222 A CB -0.679 18.341 19.000 0.033 0.000 0.979 222 A HN 1.129 nan 8.150 nan 0.000 0.508 223 G N 2.527 111.354 108.800 0.046 0.000 2.180 223 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.263 223 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.263 223 G C 0.899 175.826 174.900 0.046 0.000 0.989 223 G CA 1.027 46.156 45.100 0.047 0.000 0.692 223 G HN 0.846 nan 8.290 nan 0.000 0.526 224 N N 0.218 118.954 118.700 0.060 0.000 2.062 224 N HA -0.000 4.740 4.740 -0.000 0.000 0.191 224 N C 2.319 177.789 175.510 -0.067 0.000 1.042 224 N CA 1.498 54.578 53.050 0.049 0.000 0.845 224 N CB -0.326 38.250 38.487 0.149 0.000 1.024 224 N HN 0.637 nan 8.380 nan 0.000 0.424 225 I N 0.627 121.191 120.570 -0.009 0.000 2.185 225 I HA -0.379 3.791 4.170 -0.000 0.000 0.246 225 I C 2.191 178.187 176.117 -0.200 0.000 1.088 225 I CA 1.604 62.801 61.300 -0.173 0.000 1.347 225 I CB -0.200 37.857 38.000 0.094 0.000 1.041 225 I HN 0.340 nan 8.210 nan 0.000 0.415 226 Q N 0.719 120.473 119.800 -0.077 0.000 2.096 226 Q HA -0.268 4.072 4.340 -0.000 0.000 0.204 226 Q C 2.402 178.391 176.000 -0.018 0.000 0.982 226 Q CA 1.847 57.618 55.803 -0.053 0.000 0.850 226 Q CB -0.081 28.708 28.738 0.086 0.000 0.901 226 Q HN 0.513 nan 8.270 nan 0.000 0.422 227 R N -0.678 119.832 120.500 0.017 0.000 2.091 227 R HA -0.146 4.194 4.340 -0.000 0.000 0.238 227 R C 2.322 178.587 176.300 -0.058 0.000 1.136 227 R CA 1.580 57.708 56.100 0.046 0.000 0.959 227 R CB -0.363 29.943 30.300 0.010 0.000 0.856 227 R HN 0.173 nan 8.270 nan 0.000 0.437 228 V N 0.487 120.265 119.914 -0.226 0.000 2.287 228 V HA -0.244 3.876 4.120 -0.000 0.000 0.248 228 V C 2.326 178.330 176.094 -0.150 0.000 1.053 228 V CA 1.783 63.913 62.300 -0.284 0.000 1.027 228 V CB -0.418 31.012 31.823 -0.654 0.000 0.646 228 V HN 0.154 nan 8.190 nan 0.000 0.447 229 V N -1.017 118.768 119.914 -0.215 0.000 2.490 229 V HA -0.227 3.893 4.120 -0.000 0.000 0.250 229 V C 1.924 177.837 176.094 -0.301 0.000 1.061 229 V CA 1.995 64.151 62.300 -0.239 0.000 1.064 229 V CB -0.727 30.817 31.823 -0.465 0.000 0.670 229 V HN 0.534 nan 8.190 nan 0.000 0.461 230 F N -0.179 119.735 119.950 -0.060 0.000 2.732 230 F HA 0.414 4.941 4.527 -0.000 0.000 0.303 230 F C 1.837 177.561 175.800 -0.127 0.000 1.110 230 F CA 0.572 58.522 58.000 -0.082 0.000 1.355 230 F CB 0.427 39.389 39.000 -0.064 0.000 1.081 230 F HN 0.281 nan 8.300 nan 0.000 0.565 231 G N 0.177 108.956 108.800 -0.034 0.000 2.234 231 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.235 231 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.235 231 G C 0.141 174.888 174.900 -0.255 0.000 0.997 231 G CA -0.412 44.585 45.100 -0.172 0.000 0.623 231 G HN 0.296 nan 8.290 nan 0.000 0.514 232 E N 2.588 122.732 120.200 -0.092 0.000 2.562 232 E HA 0.135 4.485 4.350 -0.000 0.000 0.241 232 E C 0.538 177.089 176.600 -0.081 0.000 1.136 232 E CA -0.007 56.364 56.400 -0.048 0.000 0.952 232 E CB -0.150 29.563 29.700 0.022 0.000 0.975 232 E HN 0.539 nan 8.360 nan 0.000 0.494 233 H N 3.893 122.971 119.070 0.012 0.000 3.342 233 H HA -0.087 4.469 4.556 -0.000 0.000 0.233 233 H C 0.711 176.051 175.328 0.020 0.000 0.967 233 H CA 0.052 56.109 56.048 0.016 0.000 1.404 233 H CB 0.362 30.133 29.762 0.015 0.000 1.560 233 H HN 0.509 nan 8.280 nan 0.000 0.510 234 I N 2.232 122.852 120.570 0.084 0.000 3.971 234 I HA 0.226 4.396 4.170 -0.000 0.000 0.303 234 I C 1.362 177.549 176.117 0.117 0.000 1.233 234 I CA 0.640 61.990 61.300 0.085 0.000 1.346 234 I CB 0.550 38.573 38.000 0.039 0.000 1.273 234 I HN 0.531 nan 8.210 nan 0.000 0.448 235 G N -0.470 108.407 108.800 0.128 0.000 3.414 235 G HA2 0.446 4.406 3.960 -0.000 0.000 0.189 235 G HA3 0.446 4.406 3.960 -0.000 0.000 0.189 235 G C -0.905 174.064 174.900 0.115 0.000 1.329 235 G CA 0.032 45.228 45.100 0.160 0.000 0.851 235 G HN 0.102 nan 8.290 nan 0.000 0.671 236 T N 0.883 115.508 114.554 0.118 0.000 2.840 236 T HA 0.581 4.931 4.350 -0.000 0.000 0.287 236 T C -0.848 173.902 174.700 0.084 0.000 0.991 236 T CA -0.148 62.007 62.100 0.090 0.000 0.964 236 T CB 1.540 70.452 68.868 0.072 0.000 0.954 236 T HN 0.300 nan 8.240 nan 0.000 0.438 237 T N 3.115 117.713 114.554 0.072 0.000 2.771 237 T HA 0.511 4.860 4.350 -0.000 0.000 0.281 237 T C -0.065 174.629 174.700 -0.010 0.000 0.982 237 T CA -0.485 61.646 62.100 0.052 0.000 0.978 237 T CB 0.907 69.824 68.868 0.080 0.000 0.930 237 T HN 0.323 nan 8.240 nan 0.000 0.447 238 V N 4.107 123.981 119.914 -0.065 0.000 2.398 238 V HA 0.808 4.928 4.120 -0.000 0.000 0.286 238 V C 0.136 176.034 176.094 -0.327 0.000 1.026 238 V CA -0.464 61.710 62.300 -0.210 0.000 0.868 238 V CB 1.175 32.858 31.823 -0.233 0.000 0.982 238 V HN 1.099 nan 8.190 nan 0.000 0.443 239 S N 3.108 118.580 115.700 -0.381 0.000 2.636 239 S HA 0.388 4.858 4.470 -0.000 0.000 0.268 239 S C -0.190 174.333 174.600 -0.128 0.000 1.159 239 S CA -0.842 57.198 58.200 -0.267 0.000 0.815 239 S CB 1.633 64.828 63.200 -0.008 0.000 1.130 239 S HN 0.412 nan 8.310 nan 0.000 0.471 240 N N 1.120 119.884 118.700 0.106 0.000 2.370 240 N HA 0.122 4.862 4.740 -0.000 0.000 0.198 240 N C 0.283 175.829 175.510 0.060 0.000 1.156 240 N CA 0.377 53.502 53.050 0.124 0.000 0.839 240 N CB -0.487 38.101 38.487 0.167 0.000 0.989 240 N HN 0.714 nan 8.380 nan 0.000 0.468 241 K N 0.000 120.424 120.400 0.039 0.000 2.780 241 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 241 K CA 0.000 56.307 56.287 0.033 0.000 0.838 241 K CB 0.000 32.514 32.500 0.023 0.000 1.064 241 K HN 0.000 nan 8.250 nan 0.000 0.543