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 3gmt_1_A DATA FIRST_RESID 2 DATA SEQUENCE RLILLGAPGA GKGTQANFIK EKFGIPQIST GDXLRAAVKA GTPLGVEAKT DATA SEQUENCE YXDEGKLVPD SLIIGLVKER LKEADCANGY LFDGFPRTIA QADAXKEAGV DATA SEQUENCE AIDYVLEIDV PFSEIIERXS GRRTHPASGR TYHVKFNPPK VEGKDDVTGE DATA SEQUENCE PLVQRDDDKE ETVKKRLDVY EAQTKPLITY YGDWARRGAE NGLKAPAYRK DATA SEQUENCE ISG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.207 176.300 -0.155 0.000 0.893 2 R CA 0.000 55.788 56.100 -0.520 0.000 0.921 2 R CB 0.000 29.913 30.300 -0.644 0.000 0.687 3 L N 3.880 125.092 121.223 -0.019 0.000 2.365 3 L HA 0.668 5.008 4.340 -0.001 0.000 0.273 3 L C -0.201 176.835 176.870 0.276 0.000 1.000 3 L CA -1.038 53.867 54.840 0.108 0.000 0.819 3 L CB 2.263 44.351 42.059 0.049 0.000 1.284 3 L HN 0.430 nan 8.230 nan 0.000 0.418 4 I N 3.387 124.076 120.570 0.198 0.000 2.336 4 I HA 0.301 4.471 4.170 -0.001 0.000 0.292 4 I C -0.695 175.521 176.117 0.166 0.000 0.991 4 I CA -0.506 60.926 61.300 0.220 0.000 1.227 4 I CB 1.885 39.938 38.000 0.089 0.000 1.366 4 I HN 0.355 nan 8.210 nan 0.000 0.466 5 L N 8.350 129.691 121.223 0.197 0.000 2.305 5 L HA 0.557 4.897 4.340 -0.001 0.000 0.284 5 L C -1.063 175.916 176.870 0.182 0.000 1.013 5 L CA -0.090 54.844 54.840 0.158 0.000 0.819 5 L CB 0.962 43.107 42.059 0.143 0.000 1.227 5 L HN 0.433 nan 8.230 nan 0.000 0.417 6 L N 4.972 126.306 121.223 0.185 0.000 2.329 6 L HA 0.923 5.263 4.340 -0.001 0.000 0.279 6 L C 0.180 177.198 176.870 0.246 0.000 1.014 6 L CA -0.588 54.406 54.840 0.257 0.000 0.814 6 L CB 1.885 44.115 42.059 0.285 0.000 1.257 6 L HN 0.773 nan 8.230 nan 0.000 0.424 7 G N 1.409 110.352 108.800 0.238 0.000 2.761 7 G HA2 0.586 4.546 3.960 -0.001 0.000 0.296 7 G HA3 0.586 4.546 3.960 -0.001 0.000 0.296 7 G C -1.119 173.538 174.900 -0.405 0.000 1.416 7 G CA -0.419 44.699 45.100 0.029 0.000 1.105 7 G HN 0.747 nan 8.290 nan 0.000 0.565 8 A N 3.424 125.760 122.820 -0.807 0.000 2.483 8 A HA 0.672 4.992 4.320 -0.001 0.000 0.238 8 A C -1.713 175.537 177.584 -0.557 0.000 1.070 8 A CA -0.851 50.416 52.037 -1.283 0.000 0.770 8 A CB -0.133 18.405 19.000 -0.771 0.000 1.008 8 A HN 0.494 nan 8.150 nan 0.000 0.497 9 P HA 0.177 nan 4.420 nan 0.000 0.264 9 P C 0.890 178.077 177.300 -0.187 0.000 1.193 9 P CA 1.520 64.489 63.100 -0.217 0.000 0.763 9 P CB 0.708 32.319 31.700 -0.148 0.000 0.810 10 G N 2.761 111.492 108.800 -0.115 0.000 2.199 10 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.254 10 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.254 10 G C 0.950 175.808 174.900 -0.071 0.000 0.982 10 G CA 0.304 45.355 45.100 -0.081 0.000 0.632 10 G HN 0.734 nan 8.290 nan 0.000 0.529 11 A N 0.154 122.917 122.820 -0.095 0.000 2.208 11 A HA 0.559 4.879 4.320 -0.001 0.000 0.209 11 A C 2.470 180.033 177.584 -0.035 0.000 1.161 11 A CA 1.883 53.885 52.037 -0.058 0.000 0.782 11 A CB -0.449 18.508 19.000 -0.072 0.000 0.816 11 A HN 2.465 nan 8.150 nan 0.000 0.477 12 G N -0.093 108.686 108.800 -0.035 0.000 2.142 12 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.225 12 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.225 12 G C 0.789 175.687 174.900 -0.004 0.000 1.015 12 G CA 0.881 45.970 45.100 -0.019 0.000 0.716 12 G HN 0.620 nan 8.290 nan 0.000 0.508 13 K N 0.078 120.477 120.400 -0.002 0.000 2.044 13 K HA -0.068 4.252 4.320 -0.001 0.000 0.210 13 K C 2.771 179.395 176.600 0.041 0.000 1.049 13 K CA 2.522 58.824 56.287 0.025 0.000 0.927 13 K CB -0.825 31.692 32.500 0.028 0.000 0.713 13 K HN 0.621 nan 8.250 nan 0.000 0.443 14 G N 0.001 108.820 108.800 0.032 0.000 2.513 14 G HA2 -0.379 3.581 3.960 -0.001 0.000 0.219 14 G HA3 -0.379 3.581 3.960 -0.001 0.000 0.219 14 G C 1.585 176.513 174.900 0.045 0.000 1.160 14 G CA 1.908 47.031 45.100 0.038 0.000 0.767 14 G HN 0.591 nan 8.290 nan 0.000 0.571 15 T N -1.604 112.972 114.554 0.036 0.000 2.857 15 T HA -0.044 4.306 4.350 -0.001 0.000 0.266 15 T C 2.247 176.995 174.700 0.081 0.000 1.048 15 T CA 1.573 63.700 62.100 0.045 0.000 1.139 15 T CB -0.279 68.599 68.868 0.017 0.000 0.874 15 T HN 0.434 nan 8.240 nan 0.000 0.455 16 Q N 1.123 120.966 119.800 0.072 0.000 2.046 16 Q HA 0.078 4.418 4.340 -0.001 0.000 0.200 16 Q C 2.926 179.027 176.000 0.169 0.000 0.975 16 Q CA 1.305 57.178 55.803 0.118 0.000 0.836 16 Q CB -0.564 28.219 28.738 0.074 0.000 0.896 16 Q HN 0.694 nan 8.270 nan 0.000 0.428 17 A N 2.128 125.019 122.820 0.119 0.000 1.915 17 A HA -0.299 4.021 4.320 -0.001 0.000 0.220 17 A C 1.847 179.494 177.584 0.105 0.000 1.198 17 A CA 2.051 54.153 52.037 0.109 0.000 0.647 17 A CB -0.723 18.329 19.000 0.086 0.000 0.825 17 A HN 0.324 nan 8.150 nan 0.000 0.456 18 N N -1.487 117.275 118.700 0.104 0.000 2.188 18 N HA -0.109 4.631 4.740 -0.001 0.000 0.184 18 N C 1.447 177.018 175.510 0.102 0.000 1.018 18 N CA 1.490 54.590 53.050 0.085 0.000 0.858 18 N CB -0.543 37.989 38.487 0.076 0.000 0.989 18 N HN 0.573 nan 8.380 nan 0.000 0.426 19 F N 1.616 121.567 119.950 0.002 0.000 2.113 19 F HA 0.009 4.536 4.527 -0.001 0.000 0.297 19 F C 2.057 177.850 175.800 -0.013 0.000 1.103 19 F CA 0.976 58.966 58.000 -0.016 0.000 1.248 19 F CB -0.312 38.676 39.000 -0.020 0.000 0.999 19 F HN -0.101 nan 8.300 nan 0.000 0.475 20 I N 1.164 121.733 120.570 -0.002 0.000 2.202 20 I HA -0.309 3.860 4.170 -0.001 0.000 0.242 20 I C 2.551 178.673 176.117 0.008 0.000 1.091 20 I CA 1.783 63.075 61.300 -0.014 0.000 1.368 20 I CB -0.682 37.427 38.000 0.181 0.000 1.058 20 I HN 0.152 nan 8.210 nan 0.000 0.410 21 K N 1.171 121.586 120.400 0.025 0.000 2.097 21 K HA -0.251 4.069 4.320 -0.001 0.000 0.206 21 K C 1.938 178.518 176.600 -0.034 0.000 1.049 21 K CA 1.898 58.204 56.287 0.031 0.000 0.933 21 K CB -0.352 32.165 32.500 0.028 0.000 0.717 21 K HN 0.215 nan 8.250 nan 0.000 0.442 22 E N 1.360 121.493 120.200 -0.112 0.000 2.031 22 E HA -0.152 4.197 4.350 -0.001 0.000 0.193 22 E C 1.964 178.415 176.600 -0.247 0.000 0.994 22 E CA 1.362 57.670 56.400 -0.153 0.000 0.800 22 E CB 0.101 29.707 29.700 -0.156 0.000 0.752 22 E HN 0.144 nan 8.360 nan 0.000 0.447 23 K N -0.411 119.711 120.400 -0.464 0.000 2.063 23 K HA -0.141 4.179 4.320 -0.001 0.000 0.208 23 K C 1.580 177.797 176.600 -0.638 0.000 1.048 23 K CA 1.256 57.134 56.287 -0.681 0.000 0.928 23 K CB -0.264 31.567 32.500 -1.114 0.000 0.713 23 K HN 0.270 nan 8.250 nan 0.000 0.442 24 F N -0.234 119.616 119.950 -0.167 0.000 2.695 24 F HA 0.256 4.783 4.527 -0.000 0.000 0.303 24 F C 1.124 176.875 175.800 -0.081 0.000 1.091 24 F CA 0.050 57.984 58.000 -0.110 0.000 1.300 24 F CB 0.038 38.978 39.000 -0.099 0.000 1.071 24 F HN 0.071 nan 8.300 nan 0.000 0.578 25 G N 2.693 111.516 108.800 0.039 0.000 2.366 25 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.299 25 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.299 25 G C 0.114 175.042 174.900 0.048 0.000 1.020 25 G CA 0.649 45.763 45.100 0.024 0.000 1.026 25 G HN 0.573 nan 8.290 nan 0.000 0.512 26 I N -2.447 118.162 120.570 0.065 0.000 2.603 26 I HA 0.808 4.978 4.170 -0.001 0.000 0.300 26 I C -2.264 173.875 176.117 0.037 0.000 1.017 26 I CA -3.307 58.025 61.300 0.052 0.000 1.098 26 I CB 2.530 40.555 38.000 0.042 0.000 1.279 26 I HN -0.066 nan 8.210 nan 0.000 0.437 27 P HA 0.153 nan 4.420 nan 0.000 0.281 27 P C -1.356 175.937 177.300 -0.011 0.000 1.249 27 P CA -0.281 62.821 63.100 0.003 0.000 0.810 27 P CB 1.074 32.767 31.700 -0.012 0.000 1.008 28 Q N 2.138 121.930 119.800 -0.013 0.000 2.294 28 Q HA 0.360 4.700 4.340 -0.001 0.000 0.257 28 Q C -0.801 175.167 176.000 -0.053 0.000 0.955 28 Q CA -0.355 55.439 55.803 -0.014 0.000 0.936 28 Q CB 0.147 28.893 28.738 0.014 0.000 1.188 28 Q HN 0.434 nan 8.270 nan 0.000 0.420 29 I N 3.970 124.474 120.570 -0.110 0.000 2.355 29 I HA 0.249 4.419 4.170 -0.001 0.000 0.288 29 I C -0.340 175.755 176.117 -0.036 0.000 0.999 29 I CA -0.413 60.787 61.300 -0.167 0.000 1.163 29 I CB 1.423 39.138 38.000 -0.476 0.000 1.316 29 I HN 0.617 nan 8.210 nan 0.000 0.454 30 S N 1.894 117.590 115.700 -0.008 0.000 2.568 30 S HA 0.370 4.839 4.470 -0.001 0.000 0.293 30 S C 0.802 175.385 174.600 -0.028 0.000 1.089 30 S CA -0.279 57.945 58.200 0.040 0.000 0.945 30 S CB 1.800 65.034 63.200 0.055 0.000 1.077 30 S HN 0.704 nan 8.310 nan 0.000 0.485 31 T N -0.600 113.917 114.554 -0.061 0.000 2.777 31 T HA 0.035 4.385 4.350 -0.001 0.000 0.266 31 T C 2.056 176.711 174.700 -0.075 0.000 1.040 31 T CA 1.410 63.420 62.100 -0.150 0.000 1.141 31 T CB -1.460 67.269 68.868 -0.230 0.000 0.868 31 T HN 0.943 nan 8.240 nan 0.000 0.444 32 G N 2.399 111.182 108.800 -0.028 0.000 2.529 32 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.219 32 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.219 32 G C 0.607 175.496 174.900 -0.017 0.000 1.177 32 G CA 0.962 46.054 45.100 -0.012 0.000 0.773 32 G HN 0.490 nan 8.290 nan 0.000 0.573 36 R N 1.028 121.519 120.500 -0.015 0.000 2.075 36 R HA 0.003 4.343 4.340 -0.001 0.000 0.232 36 R C 2.166 178.461 176.300 -0.009 0.000 1.126 36 R CA 1.584 57.679 56.100 -0.008 0.000 0.963 36 R CB -0.286 30.011 30.300 -0.006 0.000 0.858 36 R HN 0.425 nan 8.270 nan 0.000 0.435 37 A N 1.338 124.149 122.820 -0.014 0.000 1.873 37 A HA -0.087 4.233 4.320 -0.001 0.000 0.215 37 A C 2.384 179.961 177.584 -0.012 0.000 1.186 37 A CA 1.635 53.663 52.037 -0.014 0.000 0.616 37 A CB -0.638 18.351 19.000 -0.019 0.000 0.823 37 A HN 0.386 nan 8.150 nan 0.000 0.442 38 A N -0.598 122.213 122.820 -0.015 0.000 1.902 38 A HA 0.016 4.336 4.320 -0.001 0.000 0.217 38 A C 2.252 179.834 177.584 -0.004 0.000 1.181 38 A CA 1.791 53.821 52.037 -0.012 0.000 0.623 38 A CB -0.940 18.051 19.000 -0.016 0.000 0.818 38 A HN 0.359 nan 8.150 nan 0.000 0.443 39 V N 0.209 120.122 119.914 -0.002 0.000 2.237 39 V HA -0.288 3.831 4.120 -0.001 0.000 0.245 39 V C 2.556 178.651 176.094 0.002 0.000 1.046 39 V CA 2.513 64.815 62.300 0.004 0.000 1.007 39 V CB -0.701 31.126 31.823 0.007 0.000 0.638 39 V HN 0.720 nan 8.190 nan 0.000 0.445 40 K N 0.751 121.151 120.400 -0.000 0.000 2.074 40 K HA -0.187 4.132 4.320 -0.001 0.000 0.209 40 K C 1.834 178.433 176.600 -0.001 0.000 1.048 40 K CA 1.872 58.158 56.287 -0.001 0.000 0.926 40 K CB -0.464 32.035 32.500 -0.002 0.000 0.713 40 K HN 0.442 nan 8.250 nan 0.000 0.444 41 A N 0.124 122.943 122.820 -0.003 0.000 2.239 41 A HA 0.170 4.490 4.320 -0.001 0.000 0.209 41 A C 1.260 178.843 177.584 -0.001 0.000 1.171 41 A CA 0.750 52.786 52.037 -0.002 0.000 0.768 41 A CB -0.897 18.100 19.000 -0.005 0.000 0.790 41 A HN 0.592 nan 8.150 nan 0.000 0.478 42 G N 0.685 109.485 108.800 0.001 0.000 2.341 42 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.292 42 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.292 42 G C 0.515 175.417 174.900 0.003 0.000 1.021 42 G CA 0.988 46.090 45.100 0.002 0.000 0.905 42 G HN 1.488 nan 8.290 nan 0.000 0.508 43 T N -2.283 112.273 114.554 0.002 0.000 2.860 43 T HA 0.521 4.871 4.350 -0.001 0.000 0.299 43 T C -0.184 174.519 174.700 0.006 0.000 1.045 43 T CA -0.628 61.474 62.100 0.002 0.000 1.071 43 T CB 1.813 70.681 68.868 -0.001 0.000 0.985 43 T HN 0.011 nan 8.240 nan 0.000 0.537 44 P HA -0.040 nan 4.420 nan 0.000 0.216 44 P C 1.816 179.126 177.300 0.017 0.000 1.153 44 P CA 1.041 64.148 63.100 0.011 0.000 0.848 44 P CB -0.071 31.635 31.700 0.010 0.000 0.787 45 L N -0.954 120.278 121.223 0.014 0.000 2.141 45 L HA -0.028 4.312 4.340 -0.001 0.000 0.209 45 L C 2.789 179.672 176.870 0.021 0.000 1.094 45 L CA 1.576 56.426 54.840 0.017 0.000 0.763 45 L CB -1.495 40.567 42.059 0.005 0.000 0.908 45 L HN 0.061 nan 8.230 nan 0.000 0.437 46 G N -0.265 108.543 108.800 0.014 0.000 2.402 46 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.216 46 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.216 46 G C 1.588 176.504 174.900 0.027 0.000 1.162 46 G CA 0.794 45.903 45.100 0.015 0.000 0.777 46 G HN 0.179 nan 8.290 nan 0.000 0.539 47 V N 0.661 120.589 119.914 0.024 0.000 2.358 47 V HA -0.115 4.004 4.120 -0.001 0.000 0.246 47 V C 2.626 178.745 176.094 0.041 0.000 1.047 47 V CA 2.177 64.492 62.300 0.025 0.000 1.035 47 V CB -0.229 31.602 31.823 0.015 0.000 0.658 47 V HN 0.438 nan 8.190 nan 0.000 0.452 48 E N 0.913 121.147 120.200 0.056 0.000 2.077 48 E HA -0.185 4.164 4.350 -0.001 0.000 0.193 48 E C 2.144 178.855 176.600 0.185 0.000 0.989 48 E CA 1.699 58.157 56.400 0.097 0.000 0.800 48 E CB -0.492 29.268 29.700 0.101 0.000 0.746 48 E HN 0.506 nan 8.360 nan 0.000 0.452 49 A N 0.726 123.633 122.820 0.145 0.000 1.933 49 A HA -0.205 4.115 4.320 -0.001 0.000 0.218 49 A C 2.163 179.854 177.584 0.178 0.000 1.175 49 A CA 1.820 53.955 52.037 0.162 0.000 0.628 49 A CB -0.574 18.455 19.000 0.050 0.000 0.814 49 A HN 0.243 nan 8.150 nan 0.000 0.444 50 K N -0.209 120.252 120.400 0.101 0.000 2.209 50 K HA -0.152 4.167 4.320 -0.001 0.000 0.204 50 K C 2.083 178.719 176.600 0.060 0.000 1.048 50 K CA 1.821 58.150 56.287 0.070 0.000 0.940 50 K CB -0.297 32.225 32.500 0.036 0.000 0.729 50 K HN 0.689 nan 8.250 nan 0.000 0.451 51 T N -1.634 112.945 114.554 0.042 0.000 2.833 51 T HA -0.142 4.207 4.350 -0.001 0.000 0.269 51 T C 0.985 175.621 174.700 -0.107 0.000 1.054 51 T CA 0.677 62.737 62.100 -0.067 0.000 1.135 51 T CB -0.419 68.347 68.868 -0.170 0.000 0.869 51 T HN 0.070 nan 8.240 nan 0.000 0.466 55 E N 0.970 121.179 120.200 0.016 0.000 2.444 55 E HA 0.304 4.654 4.350 -0.001 0.000 0.191 55 E C 1.074 177.692 176.600 0.031 0.000 1.041 55 E CA 0.524 56.931 56.400 0.012 0.000 0.883 55 E CB 0.602 30.295 29.700 -0.011 0.000 1.024 55 E HN 0.357 nan 8.360 nan 0.000 0.470 56 G N 2.335 111.160 108.800 0.041 0.000 2.258 56 G HA2 -0.335 3.625 3.960 -0.001 0.000 0.274 56 G HA3 -0.335 3.625 3.960 -0.001 0.000 0.274 56 G C 0.169 175.105 174.900 0.059 0.000 1.021 56 G CA 0.841 45.968 45.100 0.044 0.000 0.798 56 G HN 0.184 nan 8.290 nan 0.000 0.507 57 K N -0.986 119.470 120.400 0.094 0.000 2.118 57 K HA 0.621 4.941 4.320 -0.001 0.000 0.254 57 K C 0.392 177.067 176.600 0.125 0.000 0.961 57 K CA -1.205 55.160 56.287 0.128 0.000 0.876 57 K CB 1.564 34.183 32.500 0.198 0.000 1.077 57 K HN 0.123 nan 8.250 nan 0.000 0.440 58 L N 2.882 124.151 121.223 0.078 0.000 2.513 58 L HA 0.022 4.362 4.340 -0.001 0.000 0.272 58 L C -0.745 176.061 176.870 -0.106 0.000 1.187 58 L CA 0.267 55.110 54.840 0.005 0.000 0.895 58 L CB 0.550 42.605 42.059 -0.007 0.000 1.147 58 L HN 0.272 nan 8.230 nan 0.000 0.483 59 V N 8.450 128.269 119.914 -0.158 0.000 2.479 59 V HA 0.205 4.325 4.120 -0.001 0.000 0.281 59 V C -1.718 174.168 176.094 -0.345 0.000 1.031 59 V CA -1.181 60.896 62.300 -0.372 0.000 1.038 59 V CB 0.371 32.078 31.823 -0.195 0.000 0.981 59 V HN 0.802 nan 8.190 nan 0.000 0.478 60 P HA 0.153 nan 4.420 nan 0.000 0.271 60 P C 0.460 177.670 177.300 -0.149 0.000 1.218 60 P CA -0.294 62.646 63.100 -0.266 0.000 0.780 60 P CB 0.661 32.200 31.700 -0.269 0.000 0.901 61 D N 0.734 121.091 120.400 -0.072 0.000 2.133 61 D HA -0.199 4.440 4.640 -0.001 0.000 0.192 61 D C 1.937 178.226 176.300 -0.019 0.000 1.001 61 D CA 2.258 56.250 54.000 -0.014 0.000 0.844 61 D CB -0.747 40.049 40.800 -0.006 0.000 0.944 61 D HN 0.487 nan 8.370 nan 0.000 0.447 62 S N 0.113 115.790 115.700 -0.037 0.000 2.374 62 S HA -0.192 4.278 4.470 -0.001 0.000 0.227 62 S C 1.952 176.534 174.600 -0.029 0.000 1.037 62 S CA 0.859 59.044 58.200 -0.025 0.000 1.024 62 S CB -0.524 62.663 63.200 -0.022 0.000 0.861 62 S HN 0.177 nan 8.310 nan 0.000 0.456 63 L N 1.235 122.421 121.223 -0.062 0.000 2.072 63 L HA 0.191 4.531 4.340 -0.001 0.000 0.205 63 L C 2.318 179.153 176.870 -0.059 0.000 1.079 63 L CA 1.221 56.025 54.840 -0.060 0.000 0.752 63 L CB -0.869 41.129 42.059 -0.101 0.000 0.906 63 L HN 0.268 nan 8.230 nan 0.000 0.436 64 I N -0.215 120.311 120.570 -0.073 0.000 2.208 64 I HA -0.293 3.876 4.170 -0.001 0.000 0.245 64 I C 2.475 178.549 176.117 -0.073 0.000 1.097 64 I CA 1.200 62.439 61.300 -0.103 0.000 1.363 64 I CB -0.970 36.959 38.000 -0.119 0.000 1.051 64 I HN 0.193 nan 8.210 nan 0.000 0.413 65 I N 0.862 121.433 120.570 0.002 0.000 2.286 65 I HA -0.163 4.007 4.170 -0.001 0.000 0.248 65 I C 2.717 178.842 176.117 0.014 0.000 1.115 65 I CA 1.471 62.795 61.300 0.041 0.000 1.392 65 I CB -1.953 36.082 38.000 0.059 0.000 1.065 65 I HN 0.184 nan 8.210 nan 0.000 0.418 66 G N 1.122 109.921 108.800 -0.002 0.000 2.418 66 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.217 66 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.217 66 G C 1.854 176.748 174.900 -0.011 0.000 1.158 66 G CA 0.416 45.514 45.100 -0.003 0.000 0.771 66 G HN 0.325 nan 8.290 nan 0.000 0.545 67 L N 0.170 121.376 121.223 -0.028 0.000 2.083 67 L HA -0.069 4.271 4.340 -0.001 0.000 0.209 67 L C 2.987 179.835 176.870 -0.036 0.000 1.083 67 L CA 0.311 55.128 54.840 -0.039 0.000 0.752 67 L CB -0.407 41.615 42.059 -0.062 0.000 0.899 67 L HN 0.086 nan 8.230 nan 0.000 0.433 68 V N 0.079 119.978 119.914 -0.025 0.000 2.255 68 V HA -0.322 3.798 4.120 -0.001 0.000 0.247 68 V C 2.464 178.566 176.094 0.013 0.000 1.051 68 V CA 1.916 64.229 62.300 0.022 0.000 1.018 68 V CB -0.557 31.331 31.823 0.107 0.000 0.641 68 V HN 0.446 nan 8.190 nan 0.000 0.445 69 K N -0.315 120.095 120.400 0.016 0.000 2.103 69 K HA -0.192 4.128 4.320 -0.001 0.000 0.207 69 K C 2.127 178.723 176.600 -0.006 0.000 1.048 69 K CA 1.471 57.764 56.287 0.011 0.000 0.930 69 K CB -0.226 32.284 32.500 0.018 0.000 0.716 69 K HN 0.453 nan 8.250 nan 0.000 0.444 70 E N 0.787 120.981 120.200 -0.010 0.000 2.072 70 E HA -0.162 4.188 4.350 -0.001 0.000 0.190 70 E C 2.010 178.593 176.600 -0.028 0.000 0.982 70 E CA 0.895 57.286 56.400 -0.015 0.000 0.803 70 E CB -0.185 29.507 29.700 -0.013 0.000 0.755 70 E HN 0.127 nan 8.360 nan 0.000 0.453 71 R N 1.370 121.845 120.500 -0.041 0.000 2.096 71 R HA -0.075 4.265 4.340 -0.001 0.000 0.240 71 R C 2.289 178.539 176.300 -0.084 0.000 1.139 71 R CA 1.158 57.220 56.100 -0.064 0.000 0.952 71 R CB -0.693 29.557 30.300 -0.084 0.000 0.854 71 R HN 0.170 nan 8.270 nan 0.000 0.436 72 L N 0.177 121.338 121.223 -0.103 0.000 2.465 72 L HA -0.038 4.302 4.340 -0.001 0.000 0.224 72 L C 1.881 178.725 176.870 -0.043 0.000 1.145 72 L CA 1.012 55.771 54.840 -0.135 0.000 0.834 72 L CB -0.337 41.604 42.059 -0.196 0.000 0.944 72 L HN 0.210 nan 8.230 nan 0.000 0.451 73 K N 0.268 120.654 120.400 -0.023 0.000 2.366 73 K HA -0.005 4.315 4.320 -0.001 0.000 0.198 73 K C 0.396 176.996 176.600 0.001 0.000 1.044 73 K CA 0.237 56.523 56.287 -0.000 0.000 0.973 73 K CB 0.130 32.631 32.500 0.002 0.000 0.767 73 K HN 0.419 nan 8.250 nan 0.000 0.475 74 E N 0.148 120.342 120.200 -0.009 0.000 2.404 74 E HA 0.032 4.382 4.350 -0.001 0.000 0.261 74 E C 1.004 177.608 176.600 0.006 0.000 1.074 74 E CA -0.177 56.220 56.400 -0.005 0.000 0.917 74 E CB 0.828 30.519 29.700 -0.015 0.000 0.965 74 E HN 0.114 nan 8.360 nan 0.000 0.433 75 A N 3.201 126.026 122.820 0.008 0.000 1.927 75 A HA -0.281 4.039 4.320 -0.001 0.000 0.220 75 A C 1.673 179.268 177.584 0.018 0.000 1.185 75 A CA 2.353 54.398 52.037 0.013 0.000 0.639 75 A CB -0.654 18.352 19.000 0.009 0.000 0.820 75 A HN 0.813 nan 8.150 nan 0.000 0.451 76 D N -0.904 119.504 120.400 0.013 0.000 2.350 76 D HA -0.073 4.567 4.640 -0.001 0.000 0.216 76 D C 1.179 177.500 176.300 0.035 0.000 0.968 76 D CA 1.079 55.089 54.000 0.017 0.000 0.894 76 D CB -1.065 39.739 40.800 0.006 0.000 0.909 76 D HN 0.354 nan 8.370 nan 0.000 0.520 77 C N 0.375 119.704 119.300 0.048 0.000 2.614 77 C HA 0.607 5.067 4.460 -0.001 0.000 0.299 77 C C 2.379 177.441 174.990 0.121 0.000 1.293 77 C CA -0.119 58.964 59.018 0.109 0.000 1.713 77 C CB -1.217 26.582 27.740 0.098 0.000 1.890 77 C HN 0.448 nan 8.230 nan 0.000 0.602 78 A N 1.632 124.494 122.820 0.070 0.000 2.014 78 A HA -0.100 4.219 4.320 -0.001 0.000 0.218 78 A C 1.722 179.333 177.584 0.044 0.000 1.163 78 A CA 1.537 53.608 52.037 0.057 0.000 0.652 78 A CB -0.251 18.771 19.000 0.037 0.000 0.808 78 A HN 0.580 nan 8.150 nan 0.000 0.449 79 N N -0.752 117.970 118.700 0.037 0.000 2.280 79 N HA 0.359 5.099 4.740 -0.001 0.000 0.192 79 N C 0.765 176.258 175.510 -0.027 0.000 1.109 79 N CA 1.049 54.107 53.050 0.013 0.000 0.855 79 N CB 0.763 39.265 38.487 0.026 0.000 0.974 79 N HN 0.636 nan 8.380 nan 0.000 0.482 80 G N -0.085 108.707 108.800 -0.014 0.000 2.298 80 G HA2 0.148 4.108 3.960 -0.001 0.000 0.309 80 G HA3 0.148 4.108 3.960 -0.001 0.000 0.309 80 G C -2.028 172.864 174.900 -0.014 0.000 1.279 80 G CA -0.522 44.481 45.100 -0.162 0.000 1.042 80 G HN 0.205 nan 8.290 nan 0.000 0.480 81 Y N -2.976 117.294 120.300 -0.050 0.000 2.638 81 Y HA 0.715 5.265 4.550 -0.000 0.000 0.334 81 Y C -1.332 174.511 175.900 -0.094 0.000 1.182 81 Y CA -1.403 56.636 58.100 -0.101 0.000 1.102 81 Y CB 1.223 39.579 38.460 -0.173 0.000 1.343 81 Y HN 1.275 nan 8.280 nan 0.000 0.463 82 L N 2.998 124.259 121.223 0.063 0.000 2.345 82 L HA 0.645 4.985 4.340 -0.001 0.000 0.274 82 L C -1.835 175.038 176.870 0.006 0.000 0.999 82 L CA -0.667 54.214 54.840 0.068 0.000 0.849 82 L CB 0.390 42.486 42.059 0.061 0.000 1.220 82 L HN 0.590 nan 8.230 nan 0.000 0.422 83 F N 3.433 123.515 119.950 0.220 0.000 2.472 83 F HA 0.261 4.788 4.527 -0.000 0.000 0.364 83 F C 0.688 176.597 175.800 0.181 0.000 1.090 83 F CA 0.145 58.273 58.000 0.214 0.000 1.188 83 F CB 0.539 39.699 39.000 0.265 0.000 1.105 83 F HN 0.462 nan 8.300 nan 0.000 0.536 84 D N 2.777 123.361 120.400 0.306 0.000 2.392 84 D HA 0.324 4.964 4.640 -0.001 0.000 0.228 84 D C 0.734 177.194 176.300 0.266 0.000 1.074 84 D CA 0.032 54.172 54.000 0.232 0.000 0.838 84 D CB 1.136 42.023 40.800 0.146 0.000 1.067 84 D HN 0.800 nan 8.370 nan 0.000 0.511 85 G N 3.393 112.352 108.800 0.265 0.000 2.198 85 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.260 85 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.260 85 G C -0.145 174.962 174.900 0.345 0.000 1.025 85 G CA 0.364 45.620 45.100 0.261 0.000 0.769 85 G HN 0.460 nan 8.290 nan 0.000 0.507 86 F N 0.672 120.731 119.950 0.182 0.000 2.615 86 F HA 0.606 5.132 4.527 -0.001 0.000 0.312 86 F C -2.386 173.454 175.800 0.066 0.000 1.119 86 F CA -2.014 56.063 58.000 0.129 0.000 0.979 86 F CB 2.179 41.286 39.000 0.178 0.000 1.266 86 F HN -0.029 nan 8.300 nan 0.000 0.444 87 P HA 0.281 nan 4.420 nan 0.000 0.272 87 P C -0.447 176.586 177.300 -0.444 0.000 1.230 87 P CA -0.085 62.275 63.100 -1.234 0.000 0.788 87 P CB 1.218 32.423 31.700 -0.826 0.000 0.949 88 R N -0.478 119.817 120.500 -0.341 0.000 2.254 88 R HA 0.145 4.484 4.340 -0.001 0.000 0.193 88 R C 0.764 176.986 176.300 -0.130 0.000 0.929 88 R CA 0.572 56.609 56.100 -0.104 0.000 1.038 88 R CB 0.186 30.501 30.300 0.025 0.000 1.009 88 R HN 0.641 nan 8.270 nan 0.000 0.512 89 T N -2.412 112.018 114.554 -0.206 0.000 2.906 89 T HA 0.296 4.646 4.350 -0.001 0.000 0.295 89 T C 1.251 175.770 174.700 -0.301 0.000 1.075 89 T CA -0.961 61.023 62.100 -0.193 0.000 1.005 89 T CB 1.749 70.532 68.868 -0.141 0.000 1.136 89 T HN 0.104 nan 8.240 nan 0.000 0.498 90 I N -0.222 120.162 120.570 -0.311 0.000 2.493 90 I HA 0.135 4.305 4.170 -0.001 0.000 0.254 90 I C 2.407 178.209 176.117 -0.525 0.000 1.160 90 I CA 1.228 62.217 61.300 -0.519 0.000 1.445 90 I CB -0.824 36.942 38.000 -0.389 0.000 1.086 90 I HN 0.676 nan 8.210 nan 0.000 0.433 91 A N 1.084 123.717 122.820 -0.312 0.000 1.930 91 A HA -0.183 4.137 4.320 -0.001 0.000 0.217 91 A C 2.318 179.756 177.584 -0.243 0.000 1.175 91 A CA 1.643 53.536 52.037 -0.240 0.000 0.627 91 A CB -0.601 18.311 19.000 -0.146 0.000 0.815 91 A HN 0.621 nan 8.150 nan 0.000 0.443 92 Q N -0.635 119.009 119.800 -0.261 0.000 2.079 92 Q HA -0.011 4.329 4.340 -0.001 0.000 0.200 92 Q C 2.435 178.236 176.000 -0.330 0.000 0.974 92 Q CA 1.282 56.934 55.803 -0.253 0.000 0.840 92 Q CB -0.384 28.140 28.738 -0.356 0.000 0.898 92 Q HN 0.666 nan 8.270 nan 0.000 0.430 93 A N 1.101 123.649 122.820 -0.454 0.000 1.908 93 A HA -0.269 4.050 4.320 -0.001 0.000 0.218 93 A C 1.720 179.088 177.584 -0.359 0.000 1.181 93 A CA 2.039 53.812 52.037 -0.440 0.000 0.627 93 A CB -0.615 17.885 19.000 -0.833 0.000 0.818 93 A HN 0.335 nan 8.150 nan 0.000 0.445 94 D N -0.570 119.542 120.400 -0.481 0.000 2.149 94 D HA 0.197 4.836 4.640 -0.001 0.000 0.201 94 D C 1.255 177.461 176.300 -0.157 0.000 0.972 94 D CA 0.858 54.688 54.000 -0.283 0.000 0.835 94 D CB -0.264 40.370 40.800 -0.276 0.000 0.966 94 D HN 0.481 nan 8.370 nan 0.000 0.476 98 E N 1.147 121.323 120.200 -0.039 0.000 2.209 98 E HA -0.084 4.265 4.350 -0.001 0.000 0.196 98 E C 1.441 178.043 176.600 0.003 0.000 0.993 98 E CA 1.357 57.740 56.400 -0.029 0.000 0.819 98 E CB 0.059 29.731 29.700 -0.046 0.000 0.745 98 E HN 0.454 nan 8.360 nan 0.000 0.477 99 A N -0.102 122.729 122.820 0.019 0.000 2.238 99 A HA 0.293 4.613 4.320 -0.001 0.000 0.208 99 A C 1.565 179.182 177.584 0.055 0.000 1.177 99 A CA 0.899 52.957 52.037 0.034 0.000 0.804 99 A CB -0.130 18.892 19.000 0.037 0.000 0.823 99 A HN 0.240 nan 8.150 nan 0.000 0.482 100 G N -1.132 107.711 108.800 0.071 0.000 2.160 100 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.244 100 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.244 100 G C 0.032 175.010 174.900 0.131 0.000 1.022 100 G CA 0.111 45.270 45.100 0.097 0.000 0.741 100 G HN 0.766 nan 8.290 nan 0.000 0.508 101 V N 1.087 121.089 119.914 0.146 0.000 2.389 101 V HA 0.616 4.736 4.120 -0.001 0.000 0.264 101 V C 1.067 177.315 176.094 0.257 0.000 1.049 101 V CA -0.119 62.297 62.300 0.193 0.000 0.932 101 V CB 0.921 32.840 31.823 0.160 0.000 1.011 101 V HN 1.076 nan 8.190 nan 0.000 0.475 102 A N 7.594 130.586 122.820 0.288 0.000 2.440 102 A HA 0.661 4.980 4.320 -0.001 0.000 0.251 102 A C -0.325 177.403 177.584 0.240 0.000 1.089 102 A CA -0.109 52.066 52.037 0.229 0.000 0.779 102 A CB 0.047 19.145 19.000 0.163 0.000 1.022 102 A HN 0.634 nan 8.150 nan 0.000 0.492 103 I N 2.688 123.328 120.570 0.117 0.000 2.512 103 I HA 0.209 4.379 4.170 -0.001 0.000 0.287 103 I C -0.372 175.659 176.117 -0.144 0.000 1.069 103 I CA -0.409 60.909 61.300 0.031 0.000 1.056 103 I CB 1.760 39.784 38.000 0.041 0.000 1.229 103 I HN 0.699 nan 8.210 nan 0.000 0.429 104 D N 4.627 124.906 120.400 -0.203 0.000 2.149 104 D HA -0.003 4.636 4.640 -0.001 0.000 0.206 104 D C -0.279 175.614 176.300 -0.679 0.000 0.967 104 D CA 1.864 55.604 54.000 -0.434 0.000 0.848 104 D CB 0.284 40.861 40.800 -0.373 0.000 0.998 104 D HN 0.404 nan 8.370 nan 0.000 0.474 105 Y N -0.432 119.776 120.300 -0.152 0.000 2.442 105 Y HA 0.412 4.961 4.550 -0.000 0.000 0.344 105 Y C -0.334 175.479 175.900 -0.146 0.000 0.976 105 Y CA -1.084 56.928 58.100 -0.147 0.000 1.040 105 Y CB 2.247 40.626 38.460 -0.135 0.000 1.228 105 Y HN -0.413 nan 8.280 nan 0.000 0.451 106 V N 5.175 125.084 119.914 -0.009 0.000 2.334 106 V HA 0.284 4.403 4.120 -0.001 0.000 0.267 106 V C -0.284 175.798 176.094 -0.019 0.000 1.040 106 V CA -0.576 61.713 62.300 -0.019 0.000 0.866 106 V CB 0.193 32.009 31.823 -0.012 0.000 1.019 106 V HN 0.548 nan 8.190 nan 0.000 0.468 107 L N 4.721 125.940 121.223 -0.006 0.000 2.264 107 L HA 0.550 4.890 4.340 -0.001 0.000 0.289 107 L C 0.309 177.171 176.870 -0.013 0.000 1.044 107 L CA -0.129 54.667 54.840 -0.073 0.000 0.807 107 L CB 1.294 43.331 42.059 -0.037 0.000 1.192 107 L HN 0.619 nan 8.230 nan 0.000 0.425 108 E N 4.432 124.590 120.200 -0.069 0.000 2.092 108 E HA 0.342 4.692 4.350 -0.001 0.000 0.271 108 E C -0.485 176.157 176.600 0.071 0.000 0.919 108 E CA -0.753 55.701 56.400 0.091 0.000 0.760 108 E CB 1.132 30.971 29.700 0.231 0.000 1.106 108 E HN 0.510 nan 8.360 nan 0.000 0.408 109 I N 3.885 124.515 120.570 0.100 0.000 2.668 109 I HA -0.094 4.076 4.170 -0.001 0.000 0.285 109 I C 0.252 176.426 176.117 0.094 0.000 1.168 109 I CA 0.588 61.931 61.300 0.072 0.000 1.424 109 I CB 0.288 38.324 38.000 0.061 0.000 1.377 109 I HN 0.526 nan 8.210 nan 0.000 0.560 110 D N 7.521 127.960 120.400 0.065 0.000 2.427 110 D HA 0.442 5.081 4.640 -0.001 0.000 0.226 110 D C -1.128 175.212 176.300 0.068 0.000 1.076 110 D CA -0.206 53.841 54.000 0.078 0.000 0.849 110 D CB 0.958 41.789 40.800 0.052 0.000 1.052 110 D HN 0.108 nan 8.370 nan 0.000 0.515 111 V N 6.024 125.998 119.914 0.101 0.000 2.624 111 V HA 0.316 4.435 4.120 -0.001 0.000 0.294 111 V C -2.186 174.006 176.094 0.163 0.000 1.077 111 V CA -1.311 61.046 62.300 0.095 0.000 0.905 111 V CB 1.966 33.828 31.823 0.065 0.000 1.025 111 V HN 0.492 nan 8.190 nan 0.000 0.440 112 P HA 0.247 nan 4.420 nan 0.000 0.269 112 P C 0.665 178.153 177.300 0.313 0.000 1.215 112 P CA -0.158 63.048 63.100 0.177 0.000 0.780 112 P CB 0.695 32.456 31.700 0.101 0.000 0.898 113 F N 0.752 120.735 119.950 0.056 0.000 2.171 113 F HA -0.176 4.351 4.527 -0.001 0.000 0.300 113 F C 2.620 178.452 175.800 0.052 0.000 1.090 113 F CA 1.793 59.825 58.000 0.054 0.000 1.293 113 F CB -1.738 37.301 39.000 0.065 0.000 1.013 113 F HN 0.321 nan 8.300 nan 0.000 0.486 114 S N -0.359 115.495 115.700 0.256 0.000 2.368 114 S HA -0.202 4.268 4.470 -0.001 0.000 0.225 114 S C 1.829 176.514 174.600 0.141 0.000 1.030 114 S CA 1.337 59.635 58.200 0.163 0.000 0.999 114 S CB -0.745 62.529 63.200 0.123 0.000 0.844 114 S HN 0.499 nan 8.310 nan 0.000 0.459 115 E N 1.043 121.328 120.200 0.141 0.000 2.077 115 E HA -0.064 4.286 4.350 -0.001 0.000 0.193 115 E C 2.076 178.749 176.600 0.122 0.000 0.989 115 E CA 1.417 57.895 56.400 0.130 0.000 0.800 115 E CB -0.381 29.380 29.700 0.102 0.000 0.746 115 E HN 0.607 nan 8.360 nan 0.000 0.452 116 I N 0.785 121.416 120.570 0.102 0.000 2.142 116 I HA -0.287 3.883 4.170 -0.001 0.000 0.240 116 I C 2.394 178.549 176.117 0.063 0.000 1.078 116 I CA 1.042 62.375 61.300 0.055 0.000 1.343 116 I CB -0.207 37.785 38.000 -0.013 0.000 1.046 116 I HN 0.076 nan 8.210 nan 0.000 0.405 117 I N 0.611 121.219 120.570 0.064 0.000 2.127 117 I HA -0.340 3.830 4.170 -0.001 0.000 0.241 117 I C 2.683 178.857 176.117 0.095 0.000 1.075 117 I CA 1.702 63.037 61.300 0.059 0.000 1.334 117 I CB -0.407 37.630 38.000 0.061 0.000 1.040 117 I HN 0.291 nan 8.210 nan 0.000 0.405 118 E N 1.273 121.549 120.200 0.126 0.000 2.065 118 E HA -0.274 4.076 4.350 -0.001 0.000 0.201 118 E C 1.687 178.474 176.600 0.312 0.000 1.016 118 E CA 1.003 57.509 56.400 0.176 0.000 0.818 118 E CB -0.034 29.773 29.700 0.179 0.000 0.749 118 E HN 0.277 nan 8.360 nan 0.000 0.453 122 G N 1.796 110.447 108.800 -0.249 0.000 2.813 122 G HA2 0.187 4.146 3.960 -0.001 0.000 0.209 122 G HA3 0.187 4.146 3.960 -0.001 0.000 0.209 122 G C 0.553 175.013 174.900 -0.733 0.000 1.150 122 G CA -0.415 44.302 45.100 -0.638 0.000 0.785 122 G HN 0.455 nan 8.290 nan 0.000 0.535 123 R N 0.902 121.179 120.500 -0.373 0.000 2.522 123 R HA 0.335 4.675 4.340 -0.001 0.000 0.284 123 R C -0.153 176.127 176.300 -0.033 0.000 1.032 123 R CA 0.232 56.275 56.100 -0.094 0.000 1.049 123 R CB 0.464 30.793 30.300 0.049 0.000 0.956 123 R HN 0.057 nan 8.270 nan 0.000 0.422 124 R N 0.886 121.420 120.500 0.056 0.000 2.795 124 R HA 0.415 4.755 4.340 -0.001 0.000 0.275 124 R C -0.309 176.100 176.300 0.182 0.000 0.981 124 R CA -0.713 55.446 56.100 0.097 0.000 0.917 124 R CB 2.171 32.525 30.300 0.089 0.000 1.202 124 R HN 0.795 nan 8.270 nan 0.000 0.469 125 T N -2.616 112.036 114.554 0.163 0.000 2.906 125 T HA 0.319 4.669 4.350 -0.001 0.000 0.295 125 T C -0.702 174.143 174.700 0.240 0.000 1.075 125 T CA -0.731 61.488 62.100 0.198 0.000 1.005 125 T CB 2.012 70.941 68.868 0.101 0.000 1.136 125 T HN 0.593 nan 8.240 nan 0.000 0.498 126 H N 2.431 121.603 119.070 0.171 0.000 2.641 126 H HA 0.308 4.864 4.556 -0.001 0.000 0.295 126 H C -2.219 173.154 175.328 0.074 0.000 1.070 126 H CA -2.370 53.752 56.048 0.123 0.000 1.257 126 H CB 1.660 31.526 29.762 0.173 0.000 1.393 126 H HN 0.367 nan 8.280 nan 0.000 0.464 127 P HA -0.115 nan 4.420 nan 0.000 0.216 127 P C 1.387 178.514 177.300 -0.288 0.000 1.153 127 P CA 1.697 64.683 63.100 -0.188 0.000 0.848 127 P CB 0.162 31.792 31.700 -0.117 0.000 0.787 128 A N 0.156 122.664 122.820 -0.520 0.000 1.940 128 A HA -0.217 4.103 4.320 -0.001 0.000 0.219 128 A C 2.319 179.797 177.584 -0.177 0.000 1.176 128 A CA 2.632 54.482 52.037 -0.311 0.000 0.631 128 A CB -1.500 17.348 19.000 -0.254 0.000 0.814 128 A HN 0.376 nan 8.150 nan 0.000 0.446 129 S N -2.975 112.624 115.700 -0.169 0.000 2.503 129 S HA 0.392 4.861 4.470 -0.001 0.000 0.215 129 S C 1.555 176.174 174.600 0.032 0.000 1.003 129 S CA 1.144 59.374 58.200 0.052 0.000 0.910 129 S CB 0.006 63.361 63.200 0.258 0.000 0.790 129 S HN 1.956 nan 8.310 nan 0.000 0.514 130 G N 1.628 110.430 108.800 0.003 0.000 2.184 130 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.264 130 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.264 130 G C 0.189 175.110 174.900 0.035 0.000 0.975 130 G CA 0.125 45.234 45.100 0.014 0.000 0.642 130 G HN 0.596 nan 8.290 nan 0.000 0.536 131 R N 1.468 122.017 120.500 0.081 0.000 2.585 131 R HA 0.406 4.745 4.340 -0.001 0.000 0.275 131 R C 1.055 177.327 176.300 -0.047 0.000 1.018 131 R CA 1.148 57.244 56.100 -0.008 0.000 1.072 131 R CB 0.278 30.588 30.300 0.018 0.000 0.953 131 R HN 0.476 nan 8.270 nan 0.000 0.419 132 T N -0.389 114.042 114.554 -0.204 0.000 2.950 132 T HA 0.603 4.952 4.350 -0.001 0.000 0.288 132 T C -0.751 173.697 174.700 -0.420 0.000 1.035 132 T CA -0.700 61.322 62.100 -0.129 0.000 1.028 132 T CB 1.130 69.972 68.868 -0.042 0.000 1.109 132 T HN 0.465 nan 8.240 nan 0.000 0.514 133 Y N -1.345 119.004 120.300 0.082 0.000 2.655 133 Y HA 0.606 5.155 4.550 -0.001 0.000 0.336 133 Y C -0.312 175.672 175.900 0.139 0.000 1.154 133 Y CA -1.147 57.009 58.100 0.093 0.000 1.055 133 Y CB 2.012 40.505 38.460 0.054 0.000 1.295 133 Y HN 0.897 nan 8.280 nan 0.000 0.465 134 H N 0.239 119.444 119.070 0.225 0.000 2.856 134 H HA 0.292 4.848 4.556 -0.001 0.000 0.355 134 H C -0.148 175.228 175.328 0.079 0.000 1.079 134 H CA -0.349 55.788 56.048 0.149 0.000 1.240 134 H CB 2.470 32.353 29.762 0.202 0.000 1.701 134 H HN 0.598 nan 8.280 nan 0.000 0.527 135 V N 4.586 124.431 119.914 -0.115 0.000 2.828 135 V HA -0.224 3.896 4.120 -0.001 0.000 0.260 135 V C 1.971 178.072 176.094 0.012 0.000 1.101 135 V CA 2.532 64.799 62.300 -0.056 0.000 1.123 135 V CB -0.237 31.498 31.823 -0.147 0.000 0.704 135 V HN 0.566 nan 8.190 nan 0.000 0.493 136 K N -1.231 119.247 120.400 0.129 0.000 2.354 136 K HA 0.185 4.504 4.320 -0.001 0.000 0.210 136 K C 1.440 177.948 176.600 -0.153 0.000 1.184 136 K CA 0.739 56.939 56.287 -0.145 0.000 0.880 136 K CB -0.133 32.046 32.500 -0.535 0.000 1.328 136 K HN 0.206 nan 8.250 nan 0.000 0.466 137 F N 0.430 120.457 119.950 0.129 0.000 2.698 137 F HA 0.336 4.863 4.527 -0.001 0.000 0.295 137 F C 0.498 176.322 175.800 0.041 0.000 1.124 137 F CA 0.055 58.039 58.000 -0.027 0.000 1.426 137 F CB 0.172 39.026 39.000 -0.244 0.000 1.120 137 F HN 0.074 nan 8.300 nan 0.000 0.583 138 N N -0.201 118.667 118.700 0.281 0.000 2.666 138 N HA 0.205 4.945 4.740 -0.001 0.000 0.253 138 N C -3.213 172.452 175.510 0.259 0.000 1.621 138 N CA -1.761 51.424 53.050 0.224 0.000 0.785 138 N CB 0.646 39.243 38.487 0.185 0.000 1.332 138 N HN -0.215 nan 8.380 nan 0.000 0.514 139 P HA 0.284 nan 4.420 nan 0.000 0.271 139 P C -2.541 174.856 177.300 0.161 0.000 1.218 139 P CA -0.862 62.326 63.100 0.147 0.000 0.780 139 P CB 0.109 31.851 31.700 0.070 0.000 0.901 140 P HA 0.089 nan 4.420 nan 0.000 0.272 140 P C 0.691 177.957 177.300 -0.058 0.000 1.230 140 P CA -0.041 62.976 63.100 -0.138 0.000 0.788 140 P CB 0.498 31.900 31.700 -0.497 0.000 0.949 141 K N 1.116 121.492 120.400 -0.040 0.000 2.155 141 K HA 0.075 4.394 4.320 -0.001 0.000 0.203 141 K C 0.959 177.533 176.600 -0.044 0.000 1.052 141 K CA 1.265 57.540 56.287 -0.020 0.000 0.948 141 K CB -0.547 31.952 32.500 -0.002 0.000 0.728 141 K HN 0.407 nan 8.250 nan 0.000 0.448 142 V N 1.758 121.625 119.914 -0.079 0.000 2.444 142 V HA 0.223 4.343 4.120 -0.001 0.000 0.294 142 V C -0.308 175.721 176.094 -0.107 0.000 1.022 142 V CA -1.211 61.043 62.300 -0.077 0.000 0.850 142 V CB 1.406 33.186 31.823 -0.071 0.000 0.992 142 V HN 0.623 nan 8.190 nan 0.000 0.426 143 E N 3.622 123.773 120.200 -0.083 0.000 2.529 143 E HA 0.247 4.597 4.350 -0.001 0.000 0.259 143 E C 1.259 177.799 176.600 -0.100 0.000 0.966 143 E CA 1.134 57.481 56.400 -0.088 0.000 0.937 143 E CB 0.306 29.970 29.700 -0.060 0.000 0.923 143 E HN 1.148 nan 8.360 nan 0.000 0.468 144 G N 3.822 112.548 108.800 -0.123 0.000 2.162 144 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.260 144 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.260 144 G C -0.125 174.701 174.900 -0.123 0.000 0.976 144 G CA 0.617 45.653 45.100 -0.105 0.000 0.655 144 G HN 0.520 nan 8.290 nan 0.000 0.533 145 K N 0.058 120.348 120.400 -0.183 0.000 2.371 145 K HA 0.428 4.747 4.320 -0.001 0.000 0.251 145 K C -1.009 175.395 176.600 -0.326 0.000 0.934 145 K CA -0.968 55.205 56.287 -0.190 0.000 0.798 145 K CB 1.737 34.156 32.500 -0.135 0.000 1.204 145 K HN 0.109 nan 8.250 nan 0.000 0.427 146 D N 1.326 121.552 120.400 -0.289 0.000 2.425 146 D HA -0.024 4.616 4.640 -0.001 0.000 0.247 146 D C 0.341 176.532 176.300 -0.180 0.000 1.147 146 D CA 0.386 54.207 54.000 -0.297 0.000 0.879 146 D CB 0.892 41.392 40.800 -0.500 0.000 1.179 146 D HN 0.374 nan 8.370 nan 0.000 0.456 147 D N 2.560 122.937 120.400 -0.038 0.000 2.144 147 D HA -0.119 4.520 4.640 -0.001 0.000 0.199 147 D C 1.884 178.183 176.300 -0.003 0.000 0.984 147 D CA 0.798 54.805 54.000 0.012 0.000 0.834 147 D CB 0.111 40.987 40.800 0.128 0.000 0.955 147 D HN 0.262 nan 8.370 nan 0.000 0.465 148 V N 0.677 120.590 119.914 -0.003 0.000 2.273 148 V HA -0.152 3.968 4.120 -0.001 0.000 0.242 148 V C 2.545 178.609 176.094 -0.050 0.000 1.035 148 V CA 2.190 64.480 62.300 -0.016 0.000 1.013 148 V CB -0.826 30.996 31.823 -0.001 0.000 0.652 148 V HN 0.339 nan 8.190 nan 0.000 0.452 149 T N -2.825 111.658 114.554 -0.118 0.000 3.057 149 T HA 0.281 4.631 4.350 -0.001 0.000 0.254 149 T C 1.625 176.272 174.700 -0.088 0.000 1.094 149 T CA 0.993 63.034 62.100 -0.099 0.000 1.088 149 T CB 0.588 69.387 68.868 -0.115 0.000 0.934 149 T HN 1.013 nan 8.240 nan 0.000 0.497 150 G N 1.201 109.933 108.800 -0.114 0.000 2.184 150 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.264 150 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.264 150 G C -0.118 174.734 174.900 -0.081 0.000 0.975 150 G CA 0.327 45.375 45.100 -0.087 0.000 0.642 150 G HN 0.662 nan 8.290 nan 0.000 0.536 151 E N 0.944 121.081 120.200 -0.105 0.000 2.371 151 E HA 0.416 4.765 4.350 -0.001 0.000 0.257 151 E C -2.223 174.384 176.600 0.013 0.000 1.134 151 E CA -1.739 54.656 56.400 -0.009 0.000 0.919 151 E CB 0.711 30.493 29.700 0.137 0.000 1.025 151 E HN 0.163 nan 8.360 nan 0.000 0.438 152 P HA 0.032 nan 4.420 nan 0.000 0.271 152 P C -0.853 176.495 177.300 0.079 0.000 1.216 152 P CA 0.271 63.394 63.100 0.039 0.000 0.776 152 P CB 0.504 32.223 31.700 0.033 0.000 0.881 153 L N 2.340 123.574 121.223 0.018 0.000 2.375 153 L HA 0.661 5.001 4.340 -0.001 0.000 0.268 153 L C 0.404 177.292 176.870 0.030 0.000 1.058 153 L CA -0.941 53.922 54.840 0.038 0.000 0.803 153 L CB 1.310 43.345 42.059 -0.041 0.000 1.212 153 L HN 0.184 nan 8.230 nan 0.000 0.451 154 V N -0.371 119.571 119.914 0.046 0.000 3.040 154 V HA 0.568 4.687 4.120 -0.001 0.000 0.312 154 V C -0.963 175.144 176.094 0.023 0.000 1.115 154 V CA -0.718 61.597 62.300 0.026 0.000 0.998 154 V CB 1.841 33.678 31.823 0.024 0.000 1.042 154 V HN 0.895 nan 8.190 nan 0.000 0.433 155 Q N 1.897 121.702 119.800 0.007 0.000 2.337 155 Q HA 0.545 4.885 4.340 -0.001 0.000 0.266 155 Q C -0.597 175.404 176.000 0.002 0.000 1.023 155 Q CA -0.871 54.932 55.803 0.001 0.000 0.829 155 Q CB 2.124 30.854 28.738 -0.014 0.000 1.306 155 Q HN 0.857 nan 8.270 nan 0.000 0.449 156 R N 2.171 122.673 120.500 0.004 0.000 2.543 156 R HA -0.030 4.310 4.340 -0.001 0.000 0.277 156 R C 0.348 176.648 176.300 0.000 0.000 1.074 156 R CA 0.186 56.288 56.100 0.004 0.000 1.076 156 R CB 0.476 30.780 30.300 0.006 0.000 0.993 156 R HN 0.796 nan 8.270 nan 0.000 0.459 157 D N 1.458 121.858 120.400 0.000 0.000 2.123 157 D HA -0.193 4.446 4.640 -0.001 0.000 0.196 157 D C 0.686 176.986 176.300 -0.001 0.000 0.992 157 D CA 1.503 55.503 54.000 -0.000 0.000 0.833 157 D CB 0.236 41.036 40.800 0.001 0.000 0.954 157 D HN 0.499 nan 8.370 nan 0.000 0.455 158 D N 0.044 120.444 120.400 0.000 0.000 2.265 158 D HA -0.124 4.516 4.640 -0.001 0.000 0.208 158 D C 1.047 177.345 176.300 -0.003 0.000 0.977 158 D CA 0.815 54.815 54.000 -0.001 0.000 0.871 158 D CB -0.209 40.591 40.800 -0.000 0.000 0.925 158 D HN 0.350 nan 8.370 nan 0.000 0.485 159 D N 0.121 120.520 120.400 -0.002 0.000 2.350 159 D HA 0.032 4.671 4.640 -0.001 0.000 0.213 159 D C 0.263 176.559 176.300 -0.006 0.000 1.031 159 D CA 0.073 54.072 54.000 -0.002 0.000 0.861 159 D CB 0.212 41.012 40.800 0.001 0.000 0.926 159 D HN 0.148 nan 8.370 nan 0.000 0.520 160 K N 1.191 121.587 120.400 -0.007 0.000 2.448 160 K HA -0.041 4.278 4.320 -0.001 0.000 0.278 160 K C 1.343 177.940 176.600 -0.005 0.000 1.009 160 K CA 0.035 56.317 56.287 -0.008 0.000 0.995 160 K CB 1.131 33.627 32.500 -0.006 0.000 0.917 160 K HN 0.024 nan 8.250 nan 0.000 0.481 161 E N 2.844 123.041 120.200 -0.005 0.000 2.086 161 E HA -0.302 4.048 4.350 -0.001 0.000 0.200 161 E C 0.815 177.419 176.600 0.006 0.000 1.012 161 E CA 1.614 58.015 56.400 0.002 0.000 0.812 161 E CB 0.256 29.959 29.700 0.004 0.000 0.743 161 E HN 0.486 nan 8.360 nan 0.000 0.453 162 E N -0.382 119.821 120.200 0.006 0.000 2.299 162 E HA -0.055 4.294 4.350 -0.001 0.000 0.193 162 E C 2.108 178.712 176.600 0.006 0.000 0.998 162 E CA 1.023 57.429 56.400 0.010 0.000 0.851 162 E CB -0.041 29.666 29.700 0.011 0.000 0.795 162 E HN 0.318 nan 8.360 nan 0.000 0.492 163 T N 1.184 115.738 114.554 0.001 0.000 2.737 163 T HA -0.082 4.267 4.350 -0.001 0.000 0.265 163 T C 2.191 176.884 174.700 -0.011 0.000 1.038 163 T CA 1.157 63.255 62.100 -0.002 0.000 1.144 163 T CB -0.163 68.703 68.868 -0.002 0.000 0.866 163 T HN -0.032 nan 8.240 nan 0.000 0.434 164 V N 1.713 121.617 119.914 -0.017 0.000 2.261 164 V HA -0.189 3.931 4.120 -0.001 0.000 0.246 164 V C 2.492 178.553 176.094 -0.055 0.000 1.047 164 V CA 1.761 64.038 62.300 -0.038 0.000 1.015 164 V CB -0.590 31.214 31.823 -0.031 0.000 0.642 164 V HN 0.428 nan 8.190 nan 0.000 0.446 165 K N 0.343 120.728 120.400 -0.025 0.000 2.103 165 K HA -0.273 4.047 4.320 -0.001 0.000 0.207 165 K C 2.295 178.896 176.600 0.001 0.000 1.048 165 K CA 1.962 58.245 56.287 -0.007 0.000 0.930 165 K CB -0.175 32.344 32.500 0.033 0.000 0.716 165 K HN 0.415 nan 8.250 nan 0.000 0.444 166 K N 0.512 120.915 120.400 0.005 0.000 2.057 166 K HA -0.124 4.195 4.320 -0.001 0.000 0.206 166 K C 2.074 178.682 176.600 0.012 0.000 1.050 166 K CA 1.103 57.401 56.287 0.018 0.000 0.935 166 K CB 0.047 32.557 32.500 0.017 0.000 0.715 166 K HN 0.121 nan 8.250 nan 0.000 0.439 167 R N 0.445 120.937 120.500 -0.014 0.000 2.096 167 R HA -0.100 4.239 4.340 -0.001 0.000 0.235 167 R C 2.378 178.659 176.300 -0.032 0.000 1.127 167 R CA 1.326 57.415 56.100 -0.019 0.000 0.968 167 R CB -0.312 29.960 30.300 -0.047 0.000 0.861 167 R HN 0.256 nan 8.270 nan 0.000 0.440 168 L N 0.342 121.488 121.223 -0.130 0.000 2.072 168 L HA -0.154 4.185 4.340 -0.001 0.000 0.205 168 L C 1.823 178.733 176.870 0.067 0.000 1.079 168 L CA 1.043 55.706 54.840 -0.294 0.000 0.752 168 L CB -0.522 41.003 42.059 -0.890 0.000 0.906 168 L HN 0.071 nan 8.230 nan 0.000 0.436 169 D N 0.149 120.620 120.400 0.119 0.000 2.116 169 D HA -0.183 4.457 4.640 -0.001 0.000 0.193 169 D C 2.304 178.692 176.300 0.147 0.000 0.998 169 D CA 1.267 55.374 54.000 0.177 0.000 0.836 169 D CB -0.322 40.547 40.800 0.114 0.000 0.951 169 D HN 0.040 nan 8.370 nan 0.000 0.449 170 V N 0.321 120.303 119.914 0.112 0.000 2.295 170 V HA -0.273 3.847 4.120 -0.001 0.000 0.246 170 V C 2.158 178.327 176.094 0.125 0.000 1.049 170 V CA 1.678 64.036 62.300 0.097 0.000 1.024 170 V CB -0.702 31.169 31.823 0.080 0.000 0.648 170 V HN 0.244 nan 8.190 nan 0.000 0.447 171 Y N 1.661 121.992 120.300 0.052 0.000 2.097 171 Y HA -0.307 4.243 4.550 -0.000 0.000 0.282 171 Y C 2.582 178.559 175.900 0.128 0.000 1.152 171 Y CA 2.390 60.535 58.100 0.074 0.000 1.136 171 Y CB -0.429 38.059 38.460 0.048 0.000 0.975 171 Y HN 0.355 nan 8.280 nan 0.000 0.498 172 E N 0.642 120.926 120.200 0.140 0.000 2.114 172 E HA -0.262 4.088 4.350 -0.001 0.000 0.199 172 E C 2.140 178.714 176.600 -0.044 0.000 1.008 172 E CA 2.007 58.457 56.400 0.083 0.000 0.810 172 E CB -0.637 29.247 29.700 0.307 0.000 0.739 172 E HN 0.555 nan 8.360 nan 0.000 0.456 173 A N 0.090 122.909 122.820 -0.002 0.000 2.016 173 A HA -0.137 4.182 4.320 -0.001 0.000 0.217 173 A C 2.161 179.712 177.584 -0.054 0.000 1.162 173 A CA 1.381 53.408 52.037 -0.016 0.000 0.662 173 A CB -0.519 18.489 19.000 0.013 0.000 0.812 173 A HN 0.451 nan 8.150 nan 0.000 0.450 174 Q N -0.644 119.105 119.800 -0.083 0.000 2.049 174 Q HA -0.124 4.216 4.340 -0.001 0.000 0.198 174 Q C 1.801 177.713 176.000 -0.147 0.000 0.971 174 Q CA 1.960 57.705 55.803 -0.097 0.000 0.833 174 Q CB -0.173 28.524 28.738 -0.068 0.000 0.896 174 Q HN 0.519 nan 8.270 nan 0.000 0.434 175 T N 1.074 115.464 114.554 -0.273 0.000 2.896 175 T HA -0.021 4.329 4.350 -0.001 0.000 0.263 175 T C 1.638 176.269 174.700 -0.115 0.000 1.050 175 T CA 0.654 62.597 62.100 -0.261 0.000 1.140 175 T CB 0.056 68.583 68.868 -0.567 0.000 0.877 175 T HN 0.143 nan 8.240 nan 0.000 0.457 176 K N 1.042 121.380 120.400 -0.104 0.000 2.032 176 K HA -0.053 4.267 4.320 -0.001 0.000 0.209 176 K C -0.593 175.986 176.600 -0.035 0.000 1.048 176 K CA 1.405 57.658 56.287 -0.056 0.000 0.927 176 K CB -1.667 30.804 32.500 -0.048 0.000 0.712 176 K HN 0.287 nan 8.250 nan 0.000 0.441 177 P HA -0.125 nan 4.420 nan 0.000 0.216 177 P C 1.566 178.865 177.300 -0.002 0.000 1.150 177 P CA 1.142 64.227 63.100 -0.025 0.000 0.843 177 P CB -0.069 31.602 31.700 -0.049 0.000 0.787 178 L N -1.557 119.663 121.223 -0.005 0.000 2.056 178 L HA -0.135 4.204 4.340 -0.001 0.000 0.207 178 L C 2.331 179.317 176.870 0.194 0.000 1.078 178 L CA 1.116 55.988 54.840 0.053 0.000 0.749 178 L CB -0.868 41.245 42.059 0.091 0.000 0.901 178 L HN -0.074 nan 8.230 nan 0.000 0.433 179 I N -0.215 120.432 120.570 0.128 0.000 2.179 179 I HA -0.238 3.932 4.170 -0.001 0.000 0.242 179 I C 2.580 178.716 176.117 0.032 0.000 1.088 179 I CA 1.637 62.984 61.300 0.079 0.000 1.357 179 I CB -1.605 36.341 38.000 -0.090 0.000 1.051 179 I HN 0.253 nan 8.210 nan 0.000 0.409 180 T N 0.590 115.148 114.554 0.007 0.000 2.652 180 T HA -0.260 4.090 4.350 -0.001 0.000 0.267 180 T C 1.860 176.574 174.700 0.024 0.000 1.039 180 T CA 1.774 63.873 62.100 -0.003 0.000 1.153 180 T CB -0.639 68.224 68.868 -0.009 0.000 0.863 180 T HN 0.325 nan 8.240 nan 0.000 0.428 181 Y N 0.911 121.165 120.300 -0.076 0.000 2.040 181 Y HA -0.323 4.227 4.550 -0.001 0.000 0.275 181 Y C 2.144 178.019 175.900 -0.042 0.000 1.171 181 Y CA 1.531 59.547 58.100 -0.138 0.000 1.123 181 Y CB -0.666 37.604 38.460 -0.317 0.000 0.963 181 Y HN 0.257 nan 8.280 nan 0.000 0.493 182 Y N -0.278 120.128 120.300 0.176 0.000 2.242 182 Y HA -0.024 4.526 4.550 -0.000 0.000 0.291 182 Y C 2.699 178.596 175.900 -0.004 0.000 1.137 182 Y CA 1.164 59.344 58.100 0.133 0.000 1.181 182 Y CB -1.122 37.458 38.460 0.200 0.000 0.989 182 Y HN 0.220 nan 8.280 nan 0.000 0.527 183 G N -0.231 108.634 108.800 0.109 0.000 2.418 183 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.217 183 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.217 183 G C 1.287 176.184 174.900 -0.004 0.000 1.158 183 G CA 1.290 46.398 45.100 0.013 0.000 0.771 183 G HN 0.264 nan 8.290 nan 0.000 0.545 184 D N -0.305 120.082 120.400 -0.022 0.000 2.097 184 D HA -0.116 4.524 4.640 -0.001 0.000 0.195 184 D C 1.879 178.193 176.300 0.023 0.000 0.989 184 D CA 0.759 54.743 54.000 -0.028 0.000 0.827 184 D CB -0.446 40.314 40.800 -0.067 0.000 0.966 184 D HN 0.397 nan 8.370 nan 0.000 0.456 185 W N 2.366 123.514 121.300 -0.253 0.000 2.317 185 W HA -0.202 4.459 4.660 0.001 0.000 0.318 185 W C 2.318 178.777 176.519 -0.100 0.000 1.227 185 W CA 2.172 59.386 57.345 -0.219 0.000 1.269 185 W CB -0.973 28.287 29.460 -0.333 0.000 1.155 185 W HN -0.014 nan 8.180 nan 0.000 0.484 186 A N 0.563 123.320 122.820 -0.104 0.000 2.024 186 A HA -0.190 4.130 4.320 -0.001 0.000 0.220 186 A C 2.096 179.632 177.584 -0.079 0.000 1.164 186 A CA 1.830 53.748 52.037 -0.198 0.000 0.643 186 A CB -0.702 18.196 19.000 -0.170 0.000 0.806 186 A HN 0.442 nan 8.150 nan 0.000 0.451 187 R N -1.242 119.244 120.500 -0.024 0.000 2.275 187 R HA 0.095 4.435 4.340 -0.001 0.000 0.199 187 R C 2.073 178.381 176.300 0.012 0.000 0.989 187 R CA 0.600 56.695 56.100 -0.009 0.000 1.016 187 R CB -0.043 30.252 30.300 -0.008 0.000 0.918 187 R HN 0.461 nan 8.270 nan 0.000 0.473 188 R N -0.234 120.295 120.500 0.049 0.000 2.156 188 R HA 0.142 4.481 4.340 -0.001 0.000 0.207 188 R C 0.737 177.085 176.300 0.081 0.000 1.040 188 R CA 0.680 56.822 56.100 0.069 0.000 1.013 188 R CB 0.592 30.951 30.300 0.098 0.000 0.931 188 R HN 0.266 nan 8.270 nan 0.000 0.465 189 G N 0.293 109.148 108.800 0.091 0.000 2.549 189 G HA2 -0.099 3.861 3.960 -0.001 0.000 0.404 189 G HA3 -0.099 3.861 3.960 -0.001 0.000 0.404 189 G C -0.889 174.119 174.900 0.180 0.000 1.292 189 G CA -0.588 44.555 45.100 0.071 0.000 0.935 189 G HN 0.367 nan 8.290 nan 0.000 0.512 190 A N -0.060 122.841 122.820 0.136 0.000 2.520 190 A HA 0.559 4.879 4.320 -0.001 0.000 0.245 190 A C 0.487 178.232 177.584 0.267 0.000 1.072 190 A CA 1.436 53.599 52.037 0.210 0.000 0.761 190 A CB 0.071 19.135 19.000 0.108 0.000 1.004 190 A HN 0.793 nan 8.150 nan 0.000 0.499 191 E N 0.864 121.297 120.200 0.388 0.000 2.340 191 E HA 0.288 4.637 4.350 -0.001 0.000 0.273 191 E C -0.045 176.625 176.600 0.118 0.000 0.891 191 E CA -0.838 55.659 56.400 0.160 0.000 0.757 191 E CB 1.357 31.018 29.700 -0.065 0.000 1.231 191 E HN 0.844 nan 8.360 nan 0.000 0.439 192 N N 1.454 120.174 118.700 0.033 0.000 2.686 192 N HA -0.312 4.427 4.740 -0.001 0.000 0.249 192 N C 0.510 176.068 175.510 0.079 0.000 1.082 192 N CA 0.712 53.784 53.050 0.036 0.000 0.725 192 N CB -0.589 37.903 38.487 0.008 0.000 1.009 192 N HN 0.952 nan 8.380 nan 0.000 0.545 193 G N -1.040 107.815 108.800 0.092 0.000 2.155 193 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.257 193 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.257 193 G C -0.050 174.923 174.900 0.121 0.000 0.983 193 G CA 0.676 45.831 45.100 0.091 0.000 0.676 193 G HN 0.393 nan 8.290 nan 0.000 0.528 194 L N -0.280 121.062 121.223 0.199 0.000 2.334 194 L HA 0.771 5.110 4.340 -0.001 0.000 0.276 194 L C 0.776 177.800 176.870 0.257 0.000 1.014 194 L CA -0.596 54.389 54.840 0.241 0.000 0.815 194 L CB 1.673 43.953 42.059 0.368 0.000 1.268 194 L HN 0.238 nan 8.230 nan 0.000 0.428 195 K N 1.784 122.215 120.400 0.051 0.000 2.218 195 K HA 0.731 5.051 4.320 -0.001 0.000 0.276 195 K C 0.169 176.444 176.600 -0.542 0.000 1.022 195 K CA -0.001 56.193 56.287 -0.156 0.000 0.946 195 K CB 1.028 33.428 32.500 -0.167 0.000 1.000 195 K HN 0.751 nan 8.250 nan 0.000 0.468 196 A N 3.939 126.086 122.820 -1.121 0.000 2.531 196 A HA 0.446 4.766 4.320 -0.001 0.000 0.236 196 A C -1.723 175.389 177.584 -0.786 0.000 1.062 196 A CA -0.689 50.333 52.037 -1.691 0.000 0.760 196 A CB -0.423 17.689 19.000 -1.480 0.000 0.995 196 A HN 0.725 nan 8.150 nan 0.000 0.501 197 P HA 0.351 nan 4.420 nan 0.000 0.274 197 P C -0.428 176.682 177.300 -0.318 0.000 1.231 197 P CA -0.058 62.785 63.100 -0.428 0.000 0.790 197 P CB 0.867 32.322 31.700 -0.408 0.000 0.951 198 A N 2.742 125.368 122.820 -0.324 0.000 2.366 198 A HA 0.226 4.545 4.320 -0.001 0.000 0.272 198 A C -0.608 177.003 177.584 0.045 0.000 1.135 198 A CA -0.366 51.589 52.037 -0.137 0.000 0.804 198 A CB -0.402 18.501 19.000 -0.163 0.000 1.064 198 A HN 0.580 nan 8.150 nan 0.000 0.499 199 Y N 3.645 123.941 120.300 -0.007 0.000 2.359 199 Y HA 0.468 5.017 4.550 -0.001 0.000 0.334 199 Y C 0.158 176.102 175.900 0.073 0.000 1.058 199 Y CA -0.073 58.050 58.100 0.038 0.000 1.244 199 Y CB 0.526 39.008 38.460 0.037 0.000 1.187 199 Y HN 0.592 nan 8.280 nan 0.000 0.510 200 R N 5.576 125.704 120.500 -0.619 0.000 2.561 200 R HA 0.300 4.640 4.340 -0.001 0.000 0.297 200 R C -1.060 174.795 176.300 -0.741 0.000 0.969 200 R CA -1.046 54.747 56.100 -0.510 0.000 0.879 200 R CB 1.827 31.992 30.300 -0.225 0.000 1.178 200 R HN 0.717 nan 8.270 nan 0.000 0.445 201 K N 2.118 122.246 120.400 -0.454 0.000 2.284 201 K HA 0.410 4.730 4.320 -0.001 0.000 0.287 201 K C 0.069 176.606 176.600 -0.106 0.000 1.081 201 K CA -0.037 56.137 56.287 -0.189 0.000 0.910 201 K CB 0.807 33.315 32.500 0.013 0.000 1.088 201 K HN 0.533 nan 8.250 nan 0.000 0.478 202 I N 1.339 121.860 120.570 -0.082 0.000 2.378 202 I HA 0.177 4.347 4.170 -0.001 0.000 0.291 202 I C 0.816 176.921 176.117 -0.019 0.000 0.992 202 I CA -0.517 60.753 61.300 -0.051 0.000 1.154 202 I CB 1.264 39.234 38.000 -0.050 0.000 1.315 202 I HN 0.733 nan 8.210 nan 0.000 0.448 203 S N 2.749 118.438 115.700 -0.019 0.000 2.540 203 S HA 0.695 5.165 4.470 -0.001 0.000 0.222 203 S C 0.886 175.465 174.600 -0.034 0.000 1.008 203 S CA 0.183 58.374 58.200 -0.015 0.000 0.939 203 S CB -0.050 63.147 63.200 -0.007 0.000 0.865 203 S HN 2.701 nan 8.310 nan 0.000 0.499 204 G N 0.000 108.770 108.800 -0.050 0.000 5.446 204 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 204 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 204 G CA 0.000 45.077 45.100 -0.039 0.000 0.502 204 G HN 0.000 nan 8.290 nan 0.000 0.925