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 2i55_1_C DATA FIRST_RESID 4 DATA SEQUENCE KAILLFDVDG TLTPPRNPET HDMKEALLKA RAAGFKLGVV GGSDFAKQKE DATA SEQUENCE QLGESILEDF DYVFSENGLL AYKDGKEFHR NSLLRALGNE KVVAFVKKCL DATA SEQUENCE HLIADLDIPV QRGTFVEFRN GMFNVSPIGR NCSQQERDEF ENLDKERHIR DATA SEQUENCE EKLIRELKEA FPDYQLAYSV GGQISFDVFP KGWDKTYCLQ FVENDFETIH DATA SEQUENCE FFGDKTSEGG NDYEIFTDSR TIGHSVKTYK DTIAILEALL ED 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 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.736 176.600 0.227 0.000 0.988 4 K CA 0.000 56.319 56.287 0.053 0.000 0.838 4 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 5 A N 0.887 123.873 122.820 0.277 0.000 2.498 5 A HA 0.848 5.135 4.320 -0.054 0.000 0.298 5 A C -1.701 175.997 177.584 0.191 0.000 1.075 5 A CA -0.544 51.659 52.037 0.277 0.000 0.714 5 A CB 1.271 20.349 19.000 0.131 0.000 1.299 5 A HN 0.201 nan 8.150 nan 0.000 0.407 6 I N 0.826 121.341 120.570 -0.093 0.000 2.647 6 I HA 0.603 4.740 4.170 -0.054 0.000 0.295 6 I C -1.731 174.449 176.117 0.104 0.000 1.078 6 I CA -1.076 60.048 61.300 -0.293 0.000 1.048 6 I CB 1.658 38.931 38.000 -1.211 0.000 1.239 6 I HN 0.565 nan 8.210 nan 0.000 0.421 7 L N 7.999 129.365 121.223 0.239 0.000 2.294 7 L HA 0.476 4.783 4.340 -0.054 0.000 0.283 7 L C -0.867 176.079 176.870 0.126 0.000 1.015 7 L CA -0.610 54.382 54.840 0.252 0.000 0.831 7 L CB 1.215 43.437 42.059 0.271 0.000 1.217 7 L HN 0.458 nan 8.230 nan 0.000 0.420 8 L N 3.886 125.161 121.223 0.087 0.000 2.275 8 L HA 0.506 4.813 4.340 -0.054 0.000 0.288 8 L C -0.803 176.063 176.870 -0.008 0.000 1.046 8 L CA -0.198 54.773 54.840 0.218 0.000 0.805 8 L CB 0.930 43.234 42.059 0.409 0.000 1.193 8 L HN 0.381 nan 8.230 nan 0.000 0.426 9 F N 0.538 120.662 119.950 0.291 0.000 2.532 9 F HA 0.305 4.802 4.527 -0.050 0.000 0.321 9 F C 0.335 176.234 175.800 0.166 0.000 1.089 9 F CA -0.963 57.113 58.000 0.128 0.000 0.926 9 F CB 1.492 40.526 39.000 0.055 0.000 1.168 9 F HN 0.367 nan 8.300 nan 0.000 0.459 10 D N 1.080 121.646 120.400 0.276 0.000 2.341 10 D HA 0.224 4.831 4.640 -0.054 0.000 0.245 10 D C 0.946 177.370 176.300 0.206 0.000 1.106 10 D CA -0.143 54.029 54.000 0.286 0.000 0.905 10 D CB 1.710 42.679 40.800 0.281 0.000 1.202 10 D HN 0.340 nan 8.370 nan 0.000 0.426 11 V N 0.793 120.791 119.914 0.139 0.000 2.249 11 V HA 0.037 4.125 4.120 -0.054 0.000 0.239 11 V C 0.910 177.042 176.094 0.063 0.000 1.038 11 V CA 0.912 63.247 62.300 0.059 0.000 1.005 11 V CB -0.629 31.191 31.823 -0.005 0.000 0.646 11 V HN 0.551 nan 8.190 nan 0.000 0.455 12 D N 0.649 121.091 120.400 0.071 0.000 2.304 12 D HA 0.346 4.953 4.640 -0.054 0.000 0.250 12 D C 1.126 177.480 176.300 0.090 0.000 1.107 12 D CA 1.010 55.046 54.000 0.060 0.000 0.885 12 D CB 1.125 41.957 40.800 0.053 0.000 1.192 12 D HN 0.884 nan 8.370 nan 0.000 0.436 13 G N 2.835 111.687 108.800 0.086 0.000 2.258 13 G HA2 -0.282 3.645 3.960 -0.054 0.000 0.274 13 G HA3 -0.282 3.645 3.960 -0.054 0.000 0.274 13 G C 0.767 175.752 174.900 0.142 0.000 1.021 13 G CA 1.051 46.220 45.100 0.114 0.000 0.798 13 G HN 0.599 nan 8.290 nan 0.000 0.507 14 T N -1.519 113.124 114.554 0.149 0.000 3.507 14 T HA 0.215 4.533 4.350 -0.054 0.000 0.280 14 T C 1.986 176.791 174.700 0.174 0.000 0.976 14 T CA 0.576 62.781 62.100 0.175 0.000 1.096 14 T CB 0.045 69.020 68.868 0.179 0.000 1.168 14 T HN 0.122 nan 8.240 nan 0.000 0.463 15 L N 1.930 123.217 121.223 0.106 0.000 2.556 15 L HA 0.319 4.627 4.340 -0.054 0.000 0.226 15 L C 0.992 177.840 176.870 -0.036 0.000 1.089 15 L CA 0.393 55.244 54.840 0.019 0.000 0.864 15 L CB 0.378 42.406 42.059 -0.052 0.000 1.067 15 L HN 0.367 nan 8.230 nan 0.000 0.477 16 T N -3.749 110.792 114.554 -0.022 0.000 2.907 16 T HA 0.565 4.883 4.350 -0.054 0.000 0.290 16 T C -2.803 171.859 174.700 -0.063 0.000 1.066 16 T CA -2.201 59.818 62.100 -0.134 0.000 1.012 16 T CB 2.222 71.029 68.868 -0.101 0.000 1.184 16 T HN -0.323 nan 8.240 nan 0.000 0.522 17 P HA 0.309 nan 4.420 nan 0.000 0.274 17 P C -2.637 174.671 177.300 0.013 0.000 1.260 17 P CA -1.426 61.676 63.100 0.003 0.000 0.793 17 P CB -0.644 31.036 31.700 -0.033 0.000 1.048 18 P HA 0.143 nan 4.420 nan 0.000 0.287 18 P C 0.133 177.445 177.300 0.020 0.000 1.281 18 P CA -0.055 63.068 63.100 0.039 0.000 0.781 18 P CB 0.444 32.176 31.700 0.054 0.000 0.903 19 R N 1.748 122.256 120.500 0.013 0.000 3.878 19 R HA -0.152 4.156 4.340 -0.054 0.000 0.330 19 R C -1.365 174.925 176.300 -0.016 0.000 1.186 19 R CA 0.989 57.091 56.100 0.003 0.000 0.885 19 R CB -2.657 27.651 30.300 0.013 0.000 1.377 19 R HN 0.559 nan 8.270 nan 0.000 0.523 20 N N 0.429 119.111 118.700 -0.031 0.000 2.455 20 N HA 0.496 5.203 4.740 -0.054 0.000 0.278 20 N C -2.957 172.504 175.510 -0.082 0.000 1.291 20 N CA -1.680 51.338 53.050 -0.053 0.000 0.780 20 N CB 2.762 41.217 38.487 -0.053 0.000 1.520 20 N HN -0.023 nan 8.380 nan 0.000 0.486 21 P HA 0.049 nan 4.420 nan 0.000 0.274 21 P C -0.666 176.533 177.300 -0.169 0.000 1.237 21 P CA 0.000 63.029 63.100 -0.119 0.000 0.793 21 P CB 0.884 32.519 31.700 -0.108 0.000 0.977 22 E N 0.582 120.678 120.200 -0.174 0.000 2.529 22 E HA 0.016 4.333 4.350 -0.054 0.000 0.259 22 E C -0.196 176.246 176.600 -0.264 0.000 0.966 22 E CA 0.321 56.588 56.400 -0.221 0.000 0.937 22 E CB 0.264 29.869 29.700 -0.159 0.000 0.923 22 E HN 0.372 nan 8.360 nan 0.000 0.468 23 T N 3.669 117.999 114.554 -0.373 0.000 2.788 23 T HA 0.025 4.342 4.350 -0.054 0.000 0.280 23 T C 0.996 175.610 174.700 -0.142 0.000 0.984 23 T CA -0.735 61.193 62.100 -0.287 0.000 0.972 23 T CB 0.800 69.409 68.868 -0.431 0.000 1.039 23 T HN 0.520 nan 8.240 nan 0.000 0.530 24 H N 1.404 120.427 119.070 -0.078 0.000 2.307 24 H HA -0.073 4.450 4.556 -0.054 0.000 0.303 24 H C 1.848 177.160 175.328 -0.027 0.000 1.073 24 H CA 2.081 58.100 56.048 -0.049 0.000 1.338 24 H CB -0.284 29.458 29.762 -0.033 0.000 1.389 24 H HN 0.714 nan 8.280 nan 0.000 0.503 25 D N 0.248 120.756 120.400 0.181 0.000 2.133 25 D HA -0.210 4.397 4.640 -0.054 0.000 0.195 25 D C 2.240 178.593 176.300 0.089 0.000 0.997 25 D CA 1.058 55.133 54.000 0.125 0.000 0.840 25 D CB -0.758 40.122 40.800 0.133 0.000 0.947 25 D HN 0.249 nan 8.370 nan 0.000 0.452 26 M N 0.493 120.158 119.600 0.108 0.000 2.080 26 M HA -0.118 4.329 4.480 -0.054 0.000 0.260 26 M C 1.772 178.022 176.300 -0.083 0.000 1.068 26 M CA 1.753 57.073 55.300 0.033 0.000 1.109 26 M CB -0.150 32.458 32.600 0.013 0.000 1.342 26 M HN -0.109 nan 8.290 nan 0.000 0.405 27 K N -0.646 119.700 120.400 -0.090 0.000 2.063 27 K HA -0.206 4.081 4.320 -0.054 0.000 0.208 27 K C 2.037 178.580 176.600 -0.096 0.000 1.048 27 K CA 1.718 57.927 56.287 -0.129 0.000 0.928 27 K CB -0.258 32.156 32.500 -0.143 0.000 0.713 27 K HN 0.321 nan 8.250 nan 0.000 0.442 28 E N 0.777 120.966 120.200 -0.017 0.000 2.012 28 E HA -0.183 4.135 4.350 -0.054 0.000 0.197 28 E C 1.888 178.451 176.600 -0.063 0.000 1.007 28 E CA 1.692 58.083 56.400 -0.014 0.000 0.816 28 E CB -0.247 29.464 29.700 0.018 0.000 0.762 28 E HN 0.332 nan 8.360 nan 0.000 0.451 29 A N -0.064 122.713 122.820 -0.072 0.000 2.076 29 A HA -0.156 4.131 4.320 -0.054 0.000 0.220 29 A C 2.138 179.628 177.584 -0.157 0.000 1.160 29 A CA 1.161 53.135 52.037 -0.104 0.000 0.653 29 A CB -0.561 18.378 19.000 -0.102 0.000 0.801 29 A HN 0.268 nan 8.150 nan 0.000 0.455 30 L N -1.036 120.070 121.223 -0.194 0.000 2.162 30 L HA -0.047 4.261 4.340 -0.054 0.000 0.205 30 L C 2.478 179.231 176.870 -0.194 0.000 1.086 30 L CA 0.476 55.162 54.840 -0.257 0.000 0.778 30 L CB -0.369 41.459 42.059 -0.385 0.000 0.928 30 L HN 0.361 nan 8.230 nan 0.000 0.446 31 L N -0.160 120.971 121.223 -0.153 0.000 1.970 31 L HA -0.256 4.051 4.340 -0.054 0.000 0.212 31 L C 2.644 179.476 176.870 -0.063 0.000 1.071 31 L CA 1.616 56.394 54.840 -0.104 0.000 0.751 31 L CB -0.601 41.413 42.059 -0.076 0.000 0.889 31 L HN 0.230 nan 8.230 nan 0.000 0.432 32 K N 0.127 120.492 120.400 -0.058 0.000 2.015 32 K HA -0.287 4.000 4.320 -0.054 0.000 0.220 32 K C 2.155 178.744 176.600 -0.019 0.000 1.055 32 K CA 1.941 58.207 56.287 -0.035 0.000 0.951 32 K CB -0.540 31.930 32.500 -0.049 0.000 0.725 32 K HN 0.342 nan 8.250 nan 0.000 0.449 33 A N 1.553 124.330 122.820 -0.073 0.000 1.869 33 A HA -0.278 4.009 4.320 -0.054 0.000 0.218 33 A C 2.195 179.844 177.584 0.110 0.000 1.203 33 A CA 2.067 54.052 52.037 -0.086 0.000 0.638 33 A CB -0.693 18.172 19.000 -0.224 0.000 0.831 33 A HN 0.302 nan 8.150 nan 0.000 0.450 34 R N -0.806 119.726 120.500 0.054 0.000 2.081 34 R HA -0.080 4.228 4.340 -0.054 0.000 0.235 34 R C 2.393 178.751 176.300 0.097 0.000 1.131 34 R CA 1.294 57.451 56.100 0.095 0.000 0.960 34 R CB -0.399 29.899 30.300 -0.003 0.000 0.856 34 R HN 0.503 nan 8.270 nan 0.000 0.436 35 A N 0.617 123.471 122.820 0.056 0.000 1.972 35 A HA -0.063 4.224 4.320 -0.054 0.000 0.219 35 A C 1.966 179.601 177.584 0.086 0.000 1.169 35 A CA 1.563 53.631 52.037 0.052 0.000 0.635 35 A CB -0.405 18.610 19.000 0.025 0.000 0.810 35 A HN 0.439 nan 8.150 nan 0.000 0.446 36 A N -1.431 121.470 122.820 0.136 0.000 2.310 36 A HA 0.429 4.716 4.320 -0.054 0.000 0.230 36 A C 1.580 179.300 177.584 0.227 0.000 1.294 36 A CA 1.019 53.167 52.037 0.185 0.000 0.898 36 A CB -1.311 17.824 19.000 0.226 0.000 0.917 36 A HN 1.886 nan 8.150 nan 0.000 0.491 37 G N -1.973 106.931 108.800 0.173 0.000 2.141 37 G HA2 -0.246 3.682 3.960 -0.054 0.000 0.242 37 G HA3 -0.246 3.682 3.960 -0.054 0.000 0.242 37 G C -0.089 174.849 174.900 0.063 0.000 0.982 37 G CA 0.008 45.160 45.100 0.086 0.000 0.662 37 G HN 0.328 nan 8.290 nan 0.000 0.527 38 F N 1.221 121.233 119.950 0.104 0.000 2.396 38 F HA 0.602 5.095 4.527 -0.057 0.000 0.343 38 F C 0.934 176.831 175.800 0.160 0.000 1.104 38 F CA -0.474 57.611 58.000 0.141 0.000 1.161 38 F CB 1.070 40.141 39.000 0.118 0.000 1.146 38 F HN -0.236 nan 8.300 nan 0.000 0.522 39 K N 3.834 124.453 120.400 0.365 0.000 2.118 39 K HA 0.552 4.839 4.320 -0.054 0.000 0.267 39 K C -0.740 176.051 176.600 0.318 0.000 0.991 39 K CA -0.402 56.089 56.287 0.340 0.000 0.916 39 K CB 1.371 34.155 32.500 0.474 0.000 1.041 39 K HN 0.570 nan 8.250 nan 0.000 0.455 40 L N 1.020 122.446 121.223 0.337 0.000 2.362 40 L HA 0.619 4.927 4.340 -0.054 0.000 0.275 40 L C 0.446 177.660 176.870 0.573 0.000 0.998 40 L CA -0.848 54.244 54.840 0.420 0.000 0.820 40 L CB 2.252 44.451 42.059 0.234 0.000 1.270 40 L HN 0.667 nan 8.230 nan 0.000 0.415 41 G N 1.498 110.674 108.800 0.626 0.000 2.642 41 G HA2 0.670 4.597 3.960 -0.054 0.000 0.293 41 G HA3 0.670 4.597 3.960 -0.054 0.000 0.293 41 G C -2.042 173.182 174.900 0.540 0.000 1.341 41 G CA -0.533 44.911 45.100 0.574 0.000 0.916 41 G HN 0.321 nan 8.290 nan 0.000 0.474 42 V N -0.051 120.042 119.914 0.298 0.000 2.841 42 V HA 0.801 4.888 4.120 -0.054 0.000 0.310 42 V C -1.162 175.121 176.094 0.314 0.000 1.090 42 V CA -0.711 61.687 62.300 0.163 0.000 0.930 42 V CB 1.995 33.551 31.823 -0.446 0.000 1.014 42 V HN 0.897 nan 8.190 nan 0.000 0.425 43 V N 5.251 125.373 119.914 0.346 0.000 2.808 43 V HA 1.040 5.128 4.120 -0.054 0.000 0.308 43 V C -0.186 176.068 176.094 0.266 0.000 1.099 43 V CA 0.657 63.177 62.300 0.365 0.000 0.920 43 V CB 1.810 33.852 31.823 0.365 0.000 1.014 43 V HN 1.350 nan 8.190 nan 0.000 0.425 44 G N 3.046 111.970 108.800 0.207 0.000 2.667 44 G HA2 0.491 4.419 3.960 -0.054 0.000 0.294 44 G HA3 0.491 4.419 3.960 -0.054 0.000 0.294 44 G C 0.557 175.537 174.900 0.133 0.000 1.467 44 G CA 0.143 45.343 45.100 0.166 0.000 0.852 44 G HN 1.250 nan 8.290 nan 0.000 0.521 45 G N 0.412 109.292 108.800 0.133 0.000 2.469 45 G HA2 0.038 3.965 3.960 -0.054 0.000 0.220 45 G HA3 0.038 3.965 3.960 -0.054 0.000 0.220 45 G C 1.257 176.215 174.900 0.097 0.000 1.136 45 G CA 1.583 46.758 45.100 0.126 0.000 0.759 45 G HN 1.359 nan 8.290 nan 0.000 0.562 46 S N 1.302 117.053 115.700 0.084 0.000 2.572 46 S HA 0.284 4.721 4.470 -0.054 0.000 0.267 46 S C -0.057 174.578 174.600 0.059 0.000 1.361 46 S CA -0.142 58.092 58.200 0.057 0.000 1.009 46 S CB 0.926 64.146 63.200 0.033 0.000 0.888 46 S HN 0.545 nan 8.310 nan 0.000 0.553 47 D N -0.045 120.384 120.400 0.050 0.000 2.283 47 D HA 0.108 4.715 4.640 -0.054 0.000 0.248 47 D C 0.679 177.040 176.300 0.101 0.000 1.072 47 D CA -1.030 53.020 54.000 0.084 0.000 0.929 47 D CB 0.302 41.146 40.800 0.073 0.000 1.182 47 D HN 0.385 nan 8.370 nan 0.000 0.433 48 F N 2.022 122.002 119.950 0.049 0.000 2.082 48 F HA -0.322 4.171 4.527 -0.056 0.000 0.298 48 F C 2.206 177.993 175.800 -0.023 0.000 1.091 48 F CA 2.795 60.809 58.000 0.024 0.000 1.230 48 F CB -0.538 38.509 39.000 0.077 0.000 0.983 48 F HN 0.494 nan 8.300 nan 0.000 0.485 49 A N 0.269 123.100 122.820 0.018 0.000 1.869 49 A HA -0.348 3.940 4.320 -0.054 0.000 0.218 49 A C 2.171 179.632 177.584 -0.206 0.000 1.203 49 A CA 2.525 54.507 52.037 -0.091 0.000 0.638 49 A CB -1.096 17.925 19.000 0.035 0.000 0.831 49 A HN 0.466 nan 8.150 nan 0.000 0.450 50 K N 0.086 120.413 120.400 -0.123 0.000 2.032 50 K HA -0.193 4.094 4.320 -0.054 0.000 0.209 50 K C 2.136 178.627 176.600 -0.183 0.000 1.048 50 K CA 2.236 58.452 56.287 -0.118 0.000 0.927 50 K CB -0.542 31.924 32.500 -0.058 0.000 0.712 50 K HN 0.673 nan 8.250 nan 0.000 0.441 51 Q N 0.424 120.084 119.800 -0.233 0.000 2.077 51 Q HA -0.227 4.080 4.340 -0.054 0.000 0.206 51 Q C 2.200 177.984 176.000 -0.359 0.000 0.989 51 Q CA 1.957 57.599 55.803 -0.269 0.000 0.853 51 Q CB -0.359 28.220 28.738 -0.264 0.000 0.907 51 Q HN 0.402 nan 8.270 nan 0.000 0.418 52 K N 1.198 121.249 120.400 -0.581 0.000 2.103 52 K HA -0.229 4.058 4.320 -0.054 0.000 0.207 52 K C 1.991 178.427 176.600 -0.273 0.000 1.048 52 K CA 1.696 57.675 56.287 -0.512 0.000 0.930 52 K CB -0.020 32.062 32.500 -0.696 0.000 0.716 52 K HN 0.329 nan 8.250 nan 0.000 0.444 53 E N -0.172 119.894 120.200 -0.222 0.000 2.358 53 E HA -0.171 4.146 4.350 -0.054 0.000 0.195 53 E C 1.621 178.146 176.600 -0.124 0.000 1.010 53 E CA 0.706 57.021 56.400 -0.143 0.000 0.856 53 E CB 0.148 29.782 29.700 -0.109 0.000 0.795 53 E HN 0.414 nan 8.360 nan 0.000 0.504 54 Q N 0.074 119.791 119.800 -0.138 0.000 2.226 54 Q HA 0.127 4.435 4.340 -0.054 0.000 0.199 54 Q C 1.986 177.916 176.000 -0.117 0.000 0.945 54 Q CA 0.636 56.369 55.803 -0.116 0.000 0.861 54 Q CB 0.392 29.067 28.738 -0.104 0.000 0.953 54 Q HN 0.362 nan 8.270 nan 0.000 0.490 55 L N -0.122 121.025 121.223 -0.127 0.000 2.607 55 L HA 0.284 4.591 4.340 -0.054 0.000 0.228 55 L C 0.660 177.487 176.870 -0.072 0.000 1.123 55 L CA 0.033 54.826 54.840 -0.079 0.000 0.890 55 L CB 0.220 42.248 42.059 -0.050 0.000 1.103 55 L HN 0.205 nan 8.230 nan 0.000 0.468 56 G N 0.286 109.022 108.800 -0.106 0.000 2.707 56 G HA2 -0.186 3.742 3.960 -0.054 0.000 0.686 56 G HA3 -0.186 3.742 3.960 -0.054 0.000 0.686 56 G C 0.330 175.174 174.900 -0.092 0.000 1.315 56 G CA -0.514 44.529 45.100 -0.094 0.000 0.832 56 G HN 0.072 nan 8.290 nan 0.000 0.573 57 E N 0.003 120.161 120.200 -0.071 0.000 2.110 57 E HA -0.142 4.175 4.350 -0.054 0.000 0.193 57 E C 2.789 179.376 176.600 -0.022 0.000 0.988 57 E CA 1.753 58.123 56.400 -0.049 0.000 0.804 57 E CB -0.345 29.335 29.700 -0.032 0.000 0.745 57 E HN 0.925 nan 8.360 nan 0.000 0.458 58 S N 0.972 116.659 115.700 -0.022 0.000 2.607 58 S HA -0.025 4.412 4.470 -0.054 0.000 0.224 58 S C 1.917 176.531 174.600 0.024 0.000 0.969 58 S CA 0.061 58.257 58.200 -0.006 0.000 0.927 58 S CB -0.666 62.520 63.200 -0.022 0.000 0.772 58 S HN 0.308 nan 8.310 nan 0.000 0.533 59 I N 0.789 121.380 120.570 0.034 0.000 2.210 59 I HA -0.309 3.828 4.170 -0.054 0.000 0.249 59 I C 1.887 178.115 176.117 0.184 0.000 1.047 59 I CA 1.874 63.244 61.300 0.117 0.000 1.323 59 I CB -0.112 37.872 38.000 -0.027 0.000 1.017 59 I HN 0.417 nan 8.210 nan 0.000 0.427 60 L N -0.047 121.241 121.223 0.108 0.000 2.395 60 L HA -0.084 4.223 4.340 -0.054 0.000 0.218 60 L C 1.481 178.383 176.870 0.053 0.000 1.130 60 L CA 0.766 55.655 54.840 0.081 0.000 0.826 60 L CB -0.225 41.846 42.059 0.019 0.000 0.941 60 L HN 0.283 nan 8.230 nan 0.000 0.451 61 E N -1.038 119.182 120.200 0.033 0.000 2.465 61 E HA -0.021 4.296 4.350 -0.054 0.000 0.195 61 E C 0.491 177.073 176.600 -0.030 0.000 1.028 61 E CA -0.005 56.395 56.400 -0.001 0.000 0.899 61 E CB 0.265 29.957 29.700 -0.012 0.000 1.032 61 E HN 0.245 nan 8.360 nan 0.000 0.468 62 D N -0.502 119.889 120.400 -0.015 0.000 2.431 62 D HA 0.111 4.718 4.640 -0.054 0.000 0.227 62 D C -0.200 175.861 176.300 -0.399 0.000 1.030 62 D CA 0.511 54.395 54.000 -0.194 0.000 0.897 62 D CB 0.498 41.192 40.800 -0.177 0.000 1.058 62 D HN 0.054 nan 8.370 nan 0.000 0.500 63 F N 0.644 120.583 119.950 -0.019 0.000 2.577 63 F HA 0.294 4.789 4.527 -0.054 0.000 0.318 63 F C 1.255 177.044 175.800 -0.018 0.000 1.065 63 F CA -0.936 57.072 58.000 0.014 0.000 0.929 63 F CB 1.896 40.919 39.000 0.038 0.000 1.237 63 F HN -0.353 nan 8.300 nan 0.000 0.468 64 D N 0.467 120.967 120.400 0.168 0.000 2.271 64 D HA -0.052 4.555 4.640 -0.054 0.000 0.206 64 D C -0.607 175.437 176.300 -0.426 0.000 0.967 64 D CA 1.419 55.348 54.000 -0.119 0.000 0.867 64 D CB 0.325 41.069 40.800 -0.093 0.000 0.960 64 D HN 0.289 nan 8.370 nan 0.000 0.509 65 Y N 0.224 120.554 120.300 0.049 0.000 2.373 65 Y HA 0.362 4.882 4.550 -0.049 0.000 0.336 65 Y C -0.321 175.441 175.900 -0.228 0.000 0.979 65 Y CA -0.934 57.035 58.100 -0.219 0.000 1.080 65 Y CB 2.127 40.318 38.460 -0.450 0.000 1.190 65 Y HN -0.394 nan 8.280 nan 0.000 0.446 66 V N 4.559 124.423 119.914 -0.084 0.000 2.357 66 V HA 0.373 4.460 4.120 -0.054 0.000 0.284 66 V C -0.834 175.270 176.094 0.016 0.000 1.018 66 V CA -0.924 61.378 62.300 0.003 0.000 0.841 66 V CB 0.756 32.656 31.823 0.129 0.000 0.991 66 V HN 0.597 nan 8.190 nan 0.000 0.437 67 F N 3.472 123.579 119.950 0.261 0.000 2.307 67 F HA 0.414 4.915 4.527 -0.043 0.000 0.369 67 F C 1.047 176.940 175.800 0.155 0.000 1.076 67 F CA -0.507 57.613 58.000 0.200 0.000 1.149 67 F CB 1.393 40.503 39.000 0.184 0.000 1.410 67 F HN 0.555 nan 8.300 nan 0.000 0.481 68 S N 0.676 116.567 115.700 0.317 0.000 2.617 68 S HA 0.285 4.723 4.470 -0.054 0.000 0.269 68 S C 0.206 174.878 174.600 0.120 0.000 1.292 68 S CA -0.759 57.575 58.200 0.223 0.000 1.010 68 S CB 0.928 64.293 63.200 0.276 0.000 0.944 68 S HN 0.724 nan 8.310 nan 0.000 0.536 69 E N 1.306 121.549 120.200 0.071 0.000 2.269 69 E HA -0.248 4.069 4.350 -0.054 0.000 0.223 69 E C -0.392 176.160 176.600 -0.081 0.000 1.244 69 E CA 0.416 56.812 56.400 -0.007 0.000 0.713 69 E CB -1.913 27.748 29.700 -0.064 0.000 1.178 69 E HN 0.720 nan 8.360 nan 0.000 0.370 70 N N -2.631 116.065 118.700 -0.006 0.000 2.800 70 N HA -0.257 4.451 4.740 -0.054 0.000 0.250 70 N C 0.797 176.292 175.510 -0.026 0.000 1.078 70 N CA 2.024 55.050 53.050 -0.041 0.000 0.804 70 N CB -1.591 36.794 38.487 -0.170 0.000 1.135 70 N HN 0.877 nan 8.380 nan 0.000 0.565 71 G N -0.864 107.978 108.800 0.071 0.000 2.195 71 G HA2 -0.318 3.610 3.960 -0.054 0.000 0.224 71 G HA3 -0.318 3.610 3.960 -0.054 0.000 0.224 71 G C 0.838 175.712 174.900 -0.043 0.000 0.990 71 G CA 0.345 45.548 45.100 0.171 0.000 0.639 71 G HN 0.362 nan 8.290 nan 0.000 0.514 72 L N -0.372 120.654 121.223 -0.328 0.000 2.353 72 L HA 0.288 4.596 4.340 -0.054 0.000 0.220 72 L C 1.275 178.005 176.870 -0.233 0.000 1.133 72 L CA 0.941 55.481 54.840 -0.501 0.000 0.798 72 L CB 0.071 41.722 42.059 -0.680 0.000 0.922 72 L HN 0.360 nan 8.230 nan 0.000 0.445 73 L N 0.364 121.495 121.223 -0.152 0.000 2.446 73 L HA 0.687 4.994 4.340 -0.054 0.000 0.268 73 L C -1.018 175.761 176.870 -0.152 0.000 0.975 73 L CA -0.397 54.332 54.840 -0.185 0.000 0.848 73 L CB 1.531 43.517 42.059 -0.122 0.000 1.225 73 L HN -0.120 nan 8.230 nan 0.000 0.410 74 A N 3.889 126.497 122.820 -0.353 0.000 2.449 74 A HA 0.785 5.073 4.320 -0.054 0.000 0.302 74 A C -2.075 175.349 177.584 -0.266 0.000 1.048 74 A CA -0.340 51.580 52.037 -0.195 0.000 0.708 74 A CB 1.348 20.233 19.000 -0.191 0.000 1.274 74 A HN 0.603 nan 8.150 nan 0.000 0.410 75 Y N 0.614 120.972 120.300 0.097 0.000 2.429 75 Y HA 0.660 5.177 4.550 -0.055 0.000 0.342 75 Y C 0.277 176.205 175.900 0.046 0.000 1.004 75 Y CA -0.474 57.690 58.100 0.106 0.000 1.075 75 Y CB 2.352 40.780 38.460 -0.053 0.000 1.214 75 Y HN 0.655 nan 8.280 nan 0.000 0.455 76 K N 2.001 122.451 120.400 0.084 0.000 2.471 76 K HA 0.257 4.544 4.320 -0.054 0.000 0.252 76 K C -1.449 175.028 176.600 -0.204 0.000 0.938 76 K CA -0.588 55.517 56.287 -0.304 0.000 0.796 76 K CB 1.064 33.185 32.500 -0.632 0.000 1.161 76 K HN 0.745 nan 8.250 nan 0.000 0.425 77 D N 3.172 123.421 120.400 -0.251 0.000 2.697 77 D HA -0.186 4.422 4.640 -0.054 0.000 0.235 77 D C 0.680 176.944 176.300 -0.061 0.000 1.167 77 D CA 1.913 55.827 54.000 -0.144 0.000 0.656 77 D CB -1.227 39.487 40.800 -0.145 0.000 1.025 77 D HN 1.059 nan 8.370 nan 0.000 0.419 78 G N -0.817 107.968 108.800 -0.026 0.000 2.166 78 G HA2 -0.363 3.565 3.960 -0.054 0.000 0.260 78 G HA3 -0.363 3.565 3.960 -0.054 0.000 0.260 78 G C 0.118 175.049 174.900 0.051 0.000 0.986 78 G CA 0.871 45.973 45.100 0.003 0.000 0.683 78 G HN 0.488 nan 8.290 nan 0.000 0.527 79 K N 0.279 120.732 120.400 0.089 0.000 2.375 79 K HA 0.543 4.830 4.320 -0.054 0.000 0.249 79 K C -0.100 176.592 176.600 0.153 0.000 0.942 79 K CA -1.031 55.319 56.287 0.106 0.000 0.806 79 K CB 1.935 34.459 32.500 0.040 0.000 1.227 79 K HN 0.335 nan 8.250 nan 0.000 0.430 80 E N 1.318 121.535 120.200 0.030 0.000 2.398 80 E HA 0.070 4.387 4.350 -0.054 0.000 0.263 80 E C -0.428 176.171 176.600 -0.001 0.000 1.046 80 E CA 0.113 56.364 56.400 -0.249 0.000 0.908 80 E CB 0.322 29.794 29.700 -0.380 0.000 0.963 80 E HN 0.594 nan 8.360 nan 0.000 0.431 81 F N 1.694 121.501 119.950 -0.238 0.000 3.031 81 F HA 0.337 4.830 4.527 -0.057 0.000 0.365 81 F C -0.766 174.989 175.800 -0.074 0.000 1.128 81 F CA -0.574 57.355 58.000 -0.119 0.000 1.068 81 F CB 0.378 39.342 39.000 -0.061 0.000 1.280 81 F HN 0.423 nan 8.300 nan 0.000 0.529 82 H N 1.235 119.777 119.070 -0.880 0.000 3.137 82 H HA 0.533 5.058 4.556 -0.052 0.000 0.336 82 H C -1.442 173.558 175.328 -0.548 0.000 1.055 82 H CA -0.748 54.831 56.048 -0.782 0.000 1.349 82 H CB 1.320 30.327 29.762 -1.257 0.000 1.939 82 H HN 0.287 nan 8.280 nan 0.000 0.487 83 R N 4.867 124.966 120.500 -0.668 0.000 2.576 83 R HA 0.329 4.637 4.340 -0.054 0.000 0.283 83 R C -1.060 174.954 176.300 -0.478 0.000 1.493 83 R CA -0.462 55.367 56.100 -0.453 0.000 1.170 83 R CB 0.422 30.532 30.300 -0.316 0.000 1.189 83 R HN 0.762 nan 8.270 nan 0.000 0.542 84 N N 0.416 118.847 118.700 -0.449 0.000 2.322 84 N HA 0.170 4.878 4.740 -0.054 0.000 0.270 84 N C -1.075 174.286 175.510 -0.248 0.000 1.286 84 N CA -0.007 52.819 53.050 -0.373 0.000 0.948 84 N CB 0.850 39.011 38.487 -0.544 0.000 1.164 84 N HN 0.384 nan 8.380 nan 0.000 0.551 85 S N 0.939 116.565 115.700 -0.125 0.000 2.545 85 S HA 0.112 4.549 4.470 -0.054 0.000 0.259 85 S C 0.282 174.961 174.600 0.131 0.000 1.092 85 S CA -0.635 57.556 58.200 -0.014 0.000 1.054 85 S CB 0.612 63.811 63.200 -0.002 0.000 1.146 85 S HN 0.537 nan 8.310 nan 0.000 0.447 86 L N 5.815 127.092 121.223 0.090 0.000 2.051 86 L HA -0.071 4.236 4.340 -0.054 0.000 0.214 86 L C 2.079 178.959 176.870 0.018 0.000 1.076 86 L CA 2.091 56.932 54.840 0.002 0.000 0.758 86 L CB -0.533 41.291 42.059 -0.392 0.000 0.890 86 L HN 0.878 nan 8.230 nan 0.000 0.433 87 L N -0.876 120.425 121.223 0.129 0.000 1.970 87 L HA -0.317 3.991 4.340 -0.054 0.000 0.212 87 L C 2.815 179.732 176.870 0.079 0.000 1.071 87 L CA 2.065 57.006 54.840 0.168 0.000 0.751 87 L CB -0.367 41.820 42.059 0.212 0.000 0.889 87 L HN 0.344 nan 8.230 nan 0.000 0.432 88 R N -0.594 119.951 120.500 0.074 0.000 2.094 88 R HA -0.220 4.088 4.340 -0.054 0.000 0.239 88 R C 2.289 178.618 176.300 0.049 0.000 1.137 88 R CA 1.862 57.994 56.100 0.053 0.000 0.943 88 R CB -0.400 29.929 30.300 0.049 0.000 0.850 88 R HN 0.542 nan 8.270 nan 0.000 0.433 89 A N 0.293 123.160 122.820 0.078 0.000 1.917 89 A HA -0.164 4.123 4.320 -0.054 0.000 0.219 89 A C 2.042 179.589 177.584 -0.062 0.000 1.182 89 A CA 1.497 53.553 52.037 0.032 0.000 0.633 89 A CB -0.373 18.639 19.000 0.020 0.000 0.819 89 A HN 0.361 nan 8.150 nan 0.000 0.448 90 L N -2.172 119.004 121.223 -0.079 0.000 2.515 90 L HA 0.346 4.654 4.340 -0.054 0.000 0.223 90 L C 1.205 178.025 176.870 -0.082 0.000 1.079 90 L CA 0.289 55.050 54.840 -0.132 0.000 0.857 90 L CB -0.343 41.623 42.059 -0.155 0.000 1.050 90 L HN 0.650 nan 8.230 nan 0.000 0.476 91 G N 0.963 109.749 108.800 -0.024 0.000 2.758 91 G HA2 -0.338 3.589 3.960 -0.054 0.000 0.686 91 G HA3 -0.338 3.589 3.960 -0.054 0.000 0.686 91 G C 0.104 175.013 174.900 0.015 0.000 1.389 91 G CA 0.150 45.247 45.100 -0.005 0.000 0.845 91 G HN 0.307 nan 8.290 nan 0.000 0.572 92 N N -0.444 118.266 118.700 0.016 0.000 2.223 92 N HA -0.086 4.622 4.740 -0.054 0.000 0.185 92 N C 1.943 177.475 175.510 0.036 0.000 1.016 92 N CA 2.216 55.278 53.050 0.020 0.000 0.863 92 N CB -0.025 38.465 38.487 0.004 0.000 0.983 92 N HN 0.687 nan 8.380 nan 0.000 0.429 93 E N -0.058 120.161 120.200 0.032 0.000 2.051 93 E HA -0.069 4.249 4.350 -0.054 0.000 0.189 93 E C 1.684 178.330 176.600 0.077 0.000 0.979 93 E CA 0.740 57.170 56.400 0.051 0.000 0.803 93 E CB 0.165 29.891 29.700 0.042 0.000 0.761 93 E HN 0.303 nan 8.360 nan 0.000 0.451 94 K N 0.326 120.744 120.400 0.030 0.000 2.103 94 K HA -0.139 4.148 4.320 -0.054 0.000 0.207 94 K C 2.151 178.845 176.600 0.157 0.000 1.048 94 K CA 1.036 57.330 56.287 0.012 0.000 0.930 94 K CB -0.146 32.158 32.500 -0.328 0.000 0.716 94 K HN 0.041 nan 8.250 nan 0.000 0.444 95 V N 1.512 121.527 119.914 0.169 0.000 2.233 95 V HA -0.258 3.830 4.120 -0.054 0.000 0.247 95 V C 2.484 178.734 176.094 0.260 0.000 1.050 95 V CA 2.146 64.637 62.300 0.319 0.000 1.010 95 V CB -0.644 31.361 31.823 0.304 0.000 0.637 95 V HN 0.280 nan 8.190 nan 0.000 0.444 96 V N -0.373 119.638 119.914 0.163 0.000 2.407 96 V HA -0.160 3.927 4.120 -0.054 0.000 0.248 96 V C 2.431 178.613 176.094 0.146 0.000 1.055 96 V CA 2.035 64.412 62.300 0.127 0.000 1.049 96 V CB -1.305 30.564 31.823 0.076 0.000 0.662 96 V HN 0.412 nan 8.190 nan 0.000 0.455 97 A N -0.360 122.564 122.820 0.173 0.000 1.978 97 A HA -0.109 4.179 4.320 -0.054 0.000 0.220 97 A C 2.085 179.803 177.584 0.224 0.000 1.170 97 A CA 2.078 54.247 52.037 0.220 0.000 0.636 97 A CB -0.785 18.384 19.000 0.282 0.000 0.810 97 A HN 0.744 nan 8.150 nan 0.000 0.448 98 F N -0.162 119.725 119.950 -0.105 0.000 2.123 98 F HA -0.041 4.453 4.527 -0.054 0.000 0.289 98 F C 2.284 178.011 175.800 -0.122 0.000 1.099 98 F CA 1.596 59.413 58.000 -0.304 0.000 1.234 98 F CB -0.287 38.388 39.000 -0.541 0.000 1.034 98 F HN 0.002 nan 8.300 nan 0.000 0.479 99 V N 1.294 121.311 119.914 0.172 0.000 2.250 99 V HA -0.437 3.651 4.120 -0.054 0.000 0.253 99 V C 2.364 178.474 176.094 0.027 0.000 1.065 99 V CA 2.542 64.901 62.300 0.099 0.000 1.039 99 V CB -0.713 31.203 31.823 0.155 0.000 0.647 99 V HN 0.325 nan 8.190 nan 0.000 0.446 100 K N -0.559 119.872 120.400 0.052 0.000 2.097 100 K HA -0.248 4.040 4.320 -0.054 0.000 0.206 100 K C 2.224 178.838 176.600 0.023 0.000 1.049 100 K CA 1.671 57.967 56.287 0.014 0.000 0.933 100 K CB -0.185 32.357 32.500 0.070 0.000 0.717 100 K HN 0.279 nan 8.250 nan 0.000 0.442 101 K N 1.027 121.469 120.400 0.069 0.000 2.031 101 K HA -0.068 4.220 4.320 -0.054 0.000 0.205 101 K C 1.944 178.525 176.600 -0.032 0.000 1.049 101 K CA 1.338 57.657 56.287 0.054 0.000 0.939 101 K CB -0.533 31.964 32.500 -0.006 0.000 0.717 101 K HN 0.092 nan 8.250 nan 0.000 0.438 102 C N 0.708 119.933 119.300 -0.125 0.000 2.385 102 C HA -0.164 4.263 4.460 -0.054 0.000 0.275 102 C C 2.492 177.456 174.990 -0.043 0.000 1.207 102 C CA 1.109 60.079 59.018 -0.081 0.000 1.760 102 C CB -1.136 26.565 27.740 -0.065 0.000 2.051 102 C HN 0.499 nan 8.230 nan 0.000 0.467 103 L N -0.794 120.386 121.223 -0.072 0.000 2.017 103 L HA -0.205 4.103 4.340 -0.054 0.000 0.208 103 L C 2.466 179.256 176.870 -0.133 0.000 1.073 103 L CA 2.002 56.765 54.840 -0.129 0.000 0.745 103 L CB -1.057 40.892 42.059 -0.184 0.000 0.894 103 L HN 0.512 nan 8.230 nan 0.000 0.432 104 H N -0.268 118.762 119.070 -0.066 0.000 2.319 104 H HA -0.183 4.340 4.556 -0.055 0.000 0.299 104 H C 2.372 177.654 175.328 -0.076 0.000 1.092 104 H CA 1.587 57.594 56.048 -0.069 0.000 1.302 104 H CB -0.009 29.716 29.762 -0.062 0.000 1.373 104 H HN 0.177 nan 8.280 nan 0.000 0.497 105 L N 0.012 121.270 121.223 0.058 0.000 1.994 105 L HA -0.185 4.123 4.340 -0.054 0.000 0.208 105 L C 2.391 179.255 176.870 -0.009 0.000 1.071 105 L CA 1.117 55.962 54.840 0.009 0.000 0.745 105 L CB -0.409 41.647 42.059 -0.005 0.000 0.892 105 L HN 0.315 nan 8.230 nan 0.000 0.431 106 I N 0.178 120.730 120.570 -0.031 0.000 2.194 106 I HA -0.339 3.799 4.170 -0.054 0.000 0.246 106 I C 2.736 178.761 176.117 -0.153 0.000 1.093 106 I CA 1.379 62.627 61.300 -0.086 0.000 1.355 106 I CB -0.483 37.433 38.000 -0.141 0.000 1.046 106 I HN 0.253 nan 8.210 nan 0.000 0.413 107 A N -0.184 122.543 122.820 -0.155 0.000 2.067 107 A HA -0.202 4.085 4.320 -0.054 0.000 0.219 107 A C 1.760 179.303 177.584 -0.068 0.000 1.158 107 A CA 1.730 53.681 52.037 -0.142 0.000 0.661 107 A CB -0.393 18.539 19.000 -0.112 0.000 0.801 107 A HN 0.339 nan 8.150 nan 0.000 0.452 108 D N -0.544 119.836 120.400 -0.034 0.000 2.349 108 D HA 0.146 4.753 4.640 -0.054 0.000 0.215 108 D C 0.479 176.770 176.300 -0.015 0.000 1.016 108 D CA 0.050 54.038 54.000 -0.019 0.000 0.870 108 D CB -0.101 40.692 40.800 -0.012 0.000 0.917 108 D HN 0.382 nan 8.370 nan 0.000 0.524 109 L N 0.956 122.170 121.223 -0.015 0.000 2.485 109 L HA 0.004 4.311 4.340 -0.054 0.000 0.275 109 L C 0.586 177.465 176.870 0.015 0.000 1.207 109 L CA 0.178 55.025 54.840 0.012 0.000 0.855 109 L CB 0.404 42.482 42.059 0.033 0.000 1.114 109 L HN -0.154 nan 8.230 nan 0.000 0.485 110 D N 4.440 124.857 120.400 0.028 0.000 2.736 110 D HA 0.368 4.975 4.640 -0.054 0.000 0.293 110 D C -0.489 175.837 176.300 0.043 0.000 1.241 110 D CA -0.346 53.670 54.000 0.026 0.000 0.965 110 D CB 0.021 40.830 40.800 0.016 0.000 0.992 110 D HN 0.342 nan 8.370 nan 0.000 0.510 111 I N -2.026 118.581 120.570 0.061 0.000 3.002 111 I HA 0.631 4.768 4.170 -0.054 0.000 0.310 111 I C -1.671 174.496 176.117 0.084 0.000 1.087 111 I CA -2.347 59.007 61.300 0.090 0.000 1.017 111 I CB 1.632 39.730 38.000 0.162 0.000 1.226 111 I HN -0.223 nan 8.210 nan 0.000 0.443 112 P HA 0.053 nan 4.420 nan 0.000 0.216 112 P C 0.042 177.390 177.300 0.080 0.000 1.153 112 P CA 0.768 63.912 63.100 0.073 0.000 0.844 112 P CB 0.146 31.887 31.700 0.069 0.000 0.787 113 V N 0.542 120.521 119.914 0.108 0.000 2.487 113 V HA 0.343 4.431 4.120 -0.054 0.000 0.298 113 V C -0.487 175.671 176.094 0.106 0.000 1.028 113 V CA -0.535 61.823 62.300 0.096 0.000 0.860 113 V CB 1.788 33.667 31.823 0.093 0.000 0.991 113 V HN -0.016 nan 8.190 nan 0.000 0.427 114 Q N 4.252 124.121 119.800 0.115 0.000 2.305 114 Q HA 0.582 4.889 4.340 -0.054 0.000 0.271 114 Q C -0.403 175.723 176.000 0.210 0.000 1.046 114 Q CA -0.832 55.097 55.803 0.209 0.000 0.798 114 Q CB 3.348 32.202 28.738 0.192 0.000 1.286 114 Q HN 0.592 nan 8.270 nan 0.000 0.435 115 R N 0.579 121.177 120.500 0.163 0.000 1.889 115 R HA 0.563 4.870 4.340 -0.054 0.000 0.134 115 R C 0.388 176.648 176.300 -0.067 0.000 2.065 115 R CA 0.276 56.394 56.100 0.031 0.000 1.705 115 R CB -0.090 30.175 30.300 -0.059 0.000 1.387 115 R HN 0.672 nan 8.270 nan 0.000 0.484 116 G N -0.709 107.812 108.800 -0.465 0.000 2.682 116 G HA2 0.382 4.309 3.960 -0.054 0.000 0.290 116 G HA3 0.382 4.309 3.960 -0.054 0.000 0.290 116 G C -1.250 173.095 174.900 -0.925 0.000 1.425 116 G CA -0.313 44.410 45.100 -0.629 0.000 0.807 116 G HN 0.141 nan 8.290 nan 0.000 0.482 117 T N 0.361 114.535 114.554 -0.633 0.000 2.781 117 T HA -0.199 4.119 4.350 -0.054 0.000 0.476 117 T C 0.530 174.928 174.700 -0.503 0.000 0.785 117 T CA 1.366 63.231 62.100 -0.391 0.000 2.497 117 T CB -1.149 67.587 68.868 -0.221 0.000 1.663 117 T HN 0.530 nan 8.240 nan 0.000 0.547 118 F N -0.016 119.919 119.950 -0.023 0.000 2.437 118 F HA 0.299 4.792 4.527 -0.055 0.000 0.288 118 F C 1.425 177.205 175.800 -0.035 0.000 1.085 118 F CA -0.030 57.944 58.000 -0.043 0.000 1.430 118 F CB 0.632 39.611 39.000 -0.037 0.000 1.120 118 F HN 0.326 nan 8.300 nan 0.000 0.556 119 V N 1.135 121.162 119.914 0.187 0.000 2.376 119 V HA 0.253 4.340 4.120 -0.054 0.000 0.287 119 V C -0.551 175.642 176.094 0.166 0.000 1.015 119 V CA -0.979 61.416 62.300 0.158 0.000 0.834 119 V CB 1.340 33.271 31.823 0.180 0.000 1.001 119 V HN 0.096 nan 8.190 nan 0.000 0.428 120 E N 4.267 124.554 120.200 0.145 0.000 2.175 120 E HA 0.462 4.779 4.350 -0.054 0.000 0.278 120 E C -1.534 175.202 176.600 0.227 0.000 0.969 120 E CA -0.648 55.841 56.400 0.148 0.000 0.796 120 E CB 1.364 31.103 29.700 0.066 0.000 1.104 120 E HN 0.533 nan 8.360 nan 0.000 0.395 121 F N 5.415 125.424 119.950 0.098 0.000 2.361 121 F HA 0.414 4.910 4.527 -0.052 0.000 0.364 121 F C 0.074 175.884 175.800 0.018 0.000 1.117 121 F CA -0.543 57.504 58.000 0.079 0.000 1.071 121 F CB 0.487 39.548 39.000 0.102 0.000 1.188 121 F HN 0.473 nan 8.300 nan 0.000 0.464 122 R N 2.481 122.748 120.500 -0.388 0.000 2.544 122 R HA 0.380 4.688 4.340 -0.054 0.000 0.205 122 R C -0.484 175.587 176.300 -0.382 0.000 1.324 122 R CA -0.846 55.110 56.100 -0.240 0.000 1.008 122 R CB 0.138 30.340 30.300 -0.162 0.000 2.138 122 R HN 0.587 nan 8.270 nan 0.000 0.514 123 N N -0.314 118.238 118.700 -0.247 0.000 2.841 123 N HA 0.269 4.976 4.740 -0.054 0.000 0.257 123 N C 0.066 175.436 175.510 -0.233 0.000 1.396 123 N CA -0.219 52.691 53.050 -0.234 0.000 0.823 123 N CB 1.486 39.909 38.487 -0.107 0.000 1.162 123 N HN 0.839 nan 8.380 nan 0.000 0.503 124 G N 0.416 109.060 108.800 -0.261 0.000 3.511 124 G HA2 -0.008 3.919 3.960 -0.054 0.000 0.218 124 G HA3 -0.008 3.919 3.960 -0.054 0.000 0.218 124 G C -0.352 174.536 174.900 -0.020 0.000 1.001 124 G CA 0.118 45.161 45.100 -0.095 0.000 0.877 124 G HN 0.573 nan 8.290 nan 0.000 0.450 125 M N -0.648 118.801 119.600 -0.252 0.000 2.534 125 M HA 0.773 5.220 4.480 -0.054 0.000 0.280 125 M C -1.432 174.600 176.300 -0.447 0.000 1.217 125 M CA -0.989 54.169 55.300 -0.237 0.000 0.893 125 M CB 1.488 34.161 32.600 0.122 0.000 1.730 125 M HN -0.119 nan 8.290 nan 0.000 0.483 126 F N 1.580 121.422 119.950 -0.180 0.000 2.429 126 F HA 0.435 4.929 4.527 -0.056 0.000 0.348 126 F C 0.672 176.423 175.800 -0.081 0.000 1.109 126 F CA -0.085 57.844 58.000 -0.118 0.000 1.232 126 F CB 0.432 39.385 39.000 -0.079 0.000 1.157 126 F HN 0.636 nan 8.300 nan 0.000 0.564 127 N N 1.894 120.664 118.700 0.116 0.000 2.372 127 N HA 0.455 5.162 4.740 -0.054 0.000 0.285 127 N C -1.896 173.569 175.510 -0.074 0.000 1.008 127 N CA -0.203 52.850 53.050 0.005 0.000 0.880 127 N CB 1.729 40.222 38.487 0.010 0.000 1.239 127 N HN 0.360 nan 8.380 nan 0.000 0.484 128 V N 1.901 121.609 119.914 -0.343 0.000 2.459 128 V HA 0.465 4.553 4.120 -0.054 0.000 0.295 128 V C -0.044 175.805 176.094 -0.407 0.000 1.029 128 V CA -0.676 61.356 62.300 -0.447 0.000 0.874 128 V CB 1.417 32.714 31.823 -0.877 0.000 0.985 128 V HN 0.718 nan 8.190 nan 0.000 0.438 129 S N 5.515 121.130 115.700 -0.141 0.000 2.707 129 S HA 0.549 4.986 4.470 -0.054 0.000 0.303 129 S C -2.071 172.560 174.600 0.051 0.000 1.132 129 S CA -1.376 56.776 58.200 -0.080 0.000 1.046 129 S CB 2.204 65.326 63.200 -0.129 0.000 1.004 129 S HN 0.502 nan 8.310 nan 0.000 0.483 130 P HA 0.042 nan 4.420 nan 0.000 0.219 130 P C 1.368 178.719 177.300 0.086 0.000 1.150 130 P CA 0.467 63.630 63.100 0.105 0.000 0.814 130 P CB 0.110 31.928 31.700 0.195 0.000 0.787 131 I N -1.873 118.547 120.570 -0.251 0.000 2.480 131 I HA 0.182 4.319 4.170 -0.054 0.000 0.251 131 I C 0.560 176.652 176.117 -0.041 0.000 1.124 131 I CA 1.089 62.277 61.300 -0.186 0.000 1.444 131 I CB -0.302 37.359 38.000 -0.565 0.000 1.098 131 I HN 0.063 nan 8.210 nan 0.000 0.428 132 G N 0.708 109.384 108.800 -0.208 0.000 2.674 132 G HA2 -0.159 3.768 3.960 -0.054 0.000 0.686 132 G HA3 -0.159 3.768 3.960 -0.054 0.000 0.686 132 G C 0.068 174.759 174.900 -0.349 0.000 1.195 132 G CA -0.364 44.423 45.100 -0.521 0.000 0.776 132 G HN 0.301 nan 8.290 nan 0.000 0.654 133 R N 0.465 120.780 120.500 -0.308 0.000 2.276 133 R HA 0.021 4.329 4.340 -0.054 0.000 0.203 133 R C 0.918 177.120 176.300 -0.163 0.000 1.017 133 R CA 0.584 56.573 56.100 -0.184 0.000 1.010 133 R CB 0.031 30.250 30.300 -0.134 0.000 0.900 133 R HN 0.391 nan 8.270 nan 0.000 0.469 134 N N 1.358 119.930 118.700 -0.213 0.000 2.623 134 N HA 0.030 4.737 4.740 -0.054 0.000 0.263 134 N C -0.114 175.325 175.510 -0.118 0.000 1.218 134 N CA 0.115 53.074 53.050 -0.153 0.000 0.949 134 N CB 0.132 38.517 38.487 -0.170 0.000 1.270 134 N HN 0.283 nan 8.380 nan 0.000 0.507 135 C N -1.413 117.826 119.300 -0.101 0.000 2.719 135 C HA 0.748 5.175 4.460 -0.054 0.000 0.327 135 C C 1.005 175.973 174.990 -0.036 0.000 1.238 135 C CA -1.120 57.859 59.018 -0.065 0.000 1.727 135 C CB 0.915 28.613 27.740 -0.071 0.000 2.256 135 C HN 0.354 nan 8.230 nan 0.000 0.489 136 S N 0.730 116.421 115.700 -0.016 0.000 2.593 136 S HA 0.182 4.620 4.470 -0.054 0.000 0.269 136 S C 0.854 175.458 174.600 0.007 0.000 1.334 136 S CA 0.305 58.502 58.200 -0.004 0.000 1.015 136 S CB 0.917 64.119 63.200 0.003 0.000 0.912 136 S HN 0.990 nan 8.310 nan 0.000 0.541 137 Q N 0.738 120.544 119.800 0.008 0.000 2.135 137 Q HA -0.189 4.118 4.340 -0.054 0.000 0.204 137 Q C 2.195 178.213 176.000 0.030 0.000 0.981 137 Q CA 2.154 57.968 55.803 0.018 0.000 0.856 137 Q CB -0.614 28.131 28.738 0.013 0.000 0.902 137 Q HN 0.928 nan 8.270 nan 0.000 0.425 138 Q N -0.208 119.608 119.800 0.026 0.000 2.050 138 Q HA -0.185 4.123 4.340 -0.054 0.000 0.202 138 Q C 1.784 177.812 176.000 0.047 0.000 0.980 138 Q CA 1.697 57.520 55.803 0.033 0.000 0.840 138 Q CB -0.038 28.715 28.738 0.026 0.000 0.898 138 Q HN 0.546 nan 8.270 nan 0.000 0.424 139 E N -0.199 120.028 120.200 0.045 0.000 2.160 139 E HA -0.202 4.115 4.350 -0.054 0.000 0.195 139 E C 2.110 178.770 176.600 0.101 0.000 0.991 139 E CA 0.987 57.426 56.400 0.065 0.000 0.810 139 E CB 0.066 29.790 29.700 0.040 0.000 0.742 139 E HN 0.294 nan 8.360 nan 0.000 0.466 140 R N 0.592 121.142 120.500 0.082 0.000 2.066 140 R HA -0.110 4.198 4.340 -0.054 0.000 0.232 140 R C 1.880 178.269 176.300 0.149 0.000 1.131 140 R CA 1.367 57.538 56.100 0.120 0.000 0.955 140 R CB -0.089 30.259 30.300 0.078 0.000 0.851 140 R HN 0.106 nan 8.270 nan 0.000 0.432 141 D N 0.584 121.042 120.400 0.096 0.000 2.144 141 D HA -0.149 4.458 4.640 -0.054 0.000 0.199 141 D C 1.627 177.972 176.300 0.074 0.000 0.984 141 D CA 1.267 55.312 54.000 0.075 0.000 0.834 141 D CB -0.010 40.821 40.800 0.051 0.000 0.955 141 D HN 0.339 nan 8.370 nan 0.000 0.465 142 E N -0.668 119.586 120.200 0.089 0.000 2.072 142 E HA -0.097 4.220 4.350 -0.054 0.000 0.190 142 E C 1.798 178.455 176.600 0.095 0.000 0.982 142 E CA 0.261 56.708 56.400 0.077 0.000 0.803 142 E CB -0.109 29.639 29.700 0.080 0.000 0.755 142 E HN 0.220 nan 8.360 nan 0.000 0.453 143 F N 2.081 122.046 119.950 0.025 0.000 2.146 143 F HA -0.140 4.353 4.527 -0.056 0.000 0.298 143 F C 2.240 178.059 175.800 0.031 0.000 1.096 143 F CA 1.645 59.664 58.000 0.032 0.000 1.275 143 F CB -0.037 38.990 39.000 0.045 0.000 1.008 143 F HN -0.081 nan 8.300 nan 0.000 0.480 144 E N 0.178 120.430 120.200 0.086 0.000 2.114 144 E HA -0.293 4.025 4.350 -0.054 0.000 0.199 144 E C 1.986 178.505 176.600 -0.134 0.000 1.008 144 E CA 1.841 58.236 56.400 -0.008 0.000 0.810 144 E CB -0.289 29.459 29.700 0.080 0.000 0.739 144 E HN 0.474 nan 8.360 nan 0.000 0.456 145 N N 0.507 119.147 118.700 -0.100 0.000 2.135 145 N HA -0.132 4.576 4.740 -0.054 0.000 0.186 145 N C 1.948 177.352 175.510 -0.177 0.000 1.027 145 N CA 0.692 53.680 53.050 -0.105 0.000 0.849 145 N CB -0.295 38.160 38.487 -0.053 0.000 1.002 145 N HN 0.255 nan 8.380 nan 0.000 0.425 146 L N 1.662 122.753 121.223 -0.219 0.000 2.081 146 L HA -0.213 4.095 4.340 -0.054 0.000 0.212 146 L C 1.595 178.240 176.870 -0.375 0.000 1.080 146 L CA 1.912 56.598 54.840 -0.257 0.000 0.754 146 L CB -0.640 41.284 42.059 -0.225 0.000 0.893 146 L HN 0.090 nan 8.230 nan 0.000 0.433 147 D N -0.588 119.472 120.400 -0.566 0.000 2.194 147 D HA -0.181 4.426 4.640 -0.054 0.000 0.204 147 D C 2.237 178.345 176.300 -0.320 0.000 0.964 147 D CA 0.728 54.423 54.000 -0.509 0.000 0.846 147 D CB 0.126 40.536 40.800 -0.650 0.000 0.962 147 D HN 0.097 nan 8.370 nan 0.000 0.490 148 K N 0.168 120.416 120.400 -0.253 0.000 2.211 148 K HA -0.187 4.101 4.320 -0.054 0.000 0.204 148 K C 1.871 178.284 176.600 -0.312 0.000 1.047 148 K CA 1.066 57.242 56.287 -0.185 0.000 0.935 148 K CB 0.062 32.498 32.500 -0.107 0.000 0.728 148 K HN 0.293 nan 8.250 nan 0.000 0.452 149 E N -0.047 119.942 120.200 -0.352 0.000 2.057 149 E HA -0.068 4.249 4.350 -0.054 0.000 0.190 149 E C 1.625 177.838 176.600 -0.645 0.000 0.969 149 E CA 0.474 56.645 56.400 -0.382 0.000 0.812 149 E CB 0.305 29.874 29.700 -0.217 0.000 0.777 149 E HN 0.137 nan 8.360 nan 0.000 0.455 150 R N -0.728 119.476 120.500 -0.494 0.000 2.312 150 R HA 0.113 4.420 4.340 -0.054 0.000 0.205 150 R C -0.232 175.941 176.300 -0.210 0.000 0.904 150 R CA 0.337 56.252 56.100 -0.309 0.000 1.052 150 R CB 0.254 30.466 30.300 -0.146 0.000 1.014 150 R HN 0.282 nan 8.270 nan 0.000 0.503 151 H N -0.735 118.296 119.070 -0.066 0.000 2.756 151 H HA -0.157 4.366 4.556 -0.054 0.000 0.315 151 H C 0.907 176.220 175.328 -0.025 0.000 1.210 151 H CA 0.849 56.867 56.048 -0.049 0.000 1.150 151 H CB -2.130 27.604 29.762 -0.047 0.000 1.463 151 H HN 0.257 nan 8.280 nan 0.000 0.427 152 I N 0.378 120.978 120.570 0.051 0.000 2.163 152 I HA -0.230 3.907 4.170 -0.054 0.000 0.240 152 I C 2.759 178.971 176.117 0.158 0.000 1.081 152 I CA 1.324 62.690 61.300 0.111 0.000 1.353 152 I CB -0.223 37.873 38.000 0.161 0.000 1.054 152 I HN 0.206 nan 8.210 nan 0.000 0.407 153 R N 0.277 120.909 120.500 0.220 0.000 2.103 153 R HA -0.260 4.048 4.340 -0.054 0.000 0.242 153 R C 2.263 178.548 176.300 -0.025 0.000 1.142 153 R CA 1.889 58.129 56.100 0.233 0.000 0.960 153 R CB -0.457 30.042 30.300 0.330 0.000 0.858 153 R HN 0.475 nan 8.270 nan 0.000 0.439 154 E N 1.094 121.290 120.200 -0.006 0.000 2.051 154 E HA -0.203 4.114 4.350 -0.054 0.000 0.192 154 E C 1.636 178.163 176.600 -0.122 0.000 0.991 154 E CA 1.290 57.639 56.400 -0.084 0.000 0.799 154 E CB 0.157 29.847 29.700 -0.017 0.000 0.748 154 E HN 0.241 nan 8.360 nan 0.000 0.449 155 K N 0.051 120.419 120.400 -0.053 0.000 2.147 155 K HA -0.147 4.141 4.320 -0.054 0.000 0.205 155 K C 2.126 178.671 176.600 -0.092 0.000 1.049 155 K CA 0.599 56.847 56.287 -0.066 0.000 0.936 155 K CB -0.053 32.437 32.500 -0.017 0.000 0.722 155 K HN 0.116 nan 8.250 nan 0.000 0.446 156 L N 1.154 122.337 121.223 -0.066 0.000 2.046 156 L HA -0.127 4.180 4.340 -0.054 0.000 0.208 156 L C 1.951 178.703 176.870 -0.197 0.000 1.077 156 L CA 1.510 56.325 54.840 -0.042 0.000 0.747 156 L CB -0.339 41.810 42.059 0.150 0.000 0.896 156 L HN 0.124 nan 8.230 nan 0.000 0.432 157 I N -1.357 118.958 120.570 -0.424 0.000 2.252 157 I HA -0.291 3.846 4.170 -0.054 0.000 0.245 157 I C 2.654 178.456 176.117 -0.525 0.000 1.102 157 I CA 0.973 61.890 61.300 -0.639 0.000 1.385 157 I CB -0.272 37.316 38.000 -0.686 0.000 1.064 157 I HN 0.182 nan 8.210 nan 0.000 0.414 158 R N 0.567 120.867 120.500 -0.333 0.000 2.081 158 R HA -0.189 4.118 4.340 -0.054 0.000 0.235 158 R C 2.183 178.348 176.300 -0.224 0.000 1.131 158 R CA 1.656 57.604 56.100 -0.252 0.000 0.960 158 R CB -0.130 30.064 30.300 -0.176 0.000 0.856 158 R HN 0.395 nan 8.270 nan 0.000 0.436 159 E N -0.125 119.957 120.200 -0.197 0.000 2.150 159 E HA -0.162 4.156 4.350 -0.054 0.000 0.193 159 E C 1.739 178.201 176.600 -0.229 0.000 0.985 159 E CA 0.707 56.997 56.400 -0.183 0.000 0.814 159 E CB 0.102 29.717 29.700 -0.141 0.000 0.752 159 E HN 0.087 nan 8.360 nan 0.000 0.466 160 L N 1.184 122.278 121.223 -0.214 0.000 2.027 160 L HA -0.138 4.169 4.340 -0.054 0.000 0.206 160 L C 1.953 178.757 176.870 -0.111 0.000 1.074 160 L CA 1.722 56.470 54.840 -0.153 0.000 0.745 160 L CB -0.485 41.617 42.059 0.072 0.000 0.898 160 L HN -0.042 nan 8.230 nan 0.000 0.433 161 K N -0.650 119.629 120.400 -0.203 0.000 2.063 161 K HA -0.248 4.039 4.320 -0.054 0.000 0.208 161 K C 2.062 178.598 176.600 -0.107 0.000 1.048 161 K CA 1.521 57.739 56.287 -0.115 0.000 0.928 161 K CB -0.079 32.295 32.500 -0.210 0.000 0.713 161 K HN 0.172 nan 8.250 nan 0.000 0.442 162 E N 0.640 120.739 120.200 -0.168 0.000 2.038 162 E HA -0.204 4.114 4.350 -0.054 0.000 0.195 162 E C 1.849 178.298 176.600 -0.251 0.000 1.000 162 E CA 1.661 57.956 56.400 -0.174 0.000 0.803 162 E CB -0.175 29.419 29.700 -0.177 0.000 0.750 162 E HN 0.333 nan 8.360 nan 0.000 0.448 163 A N -0.410 122.158 122.820 -0.420 0.000 1.908 163 A HA -0.112 4.176 4.320 -0.054 0.000 0.218 163 A C 0.898 177.973 177.584 -0.849 0.000 1.181 163 A CA 1.301 52.871 52.037 -0.778 0.000 0.627 163 A CB -0.327 17.921 19.000 -1.255 0.000 0.818 163 A HN 0.305 nan 8.150 nan 0.000 0.445 164 F N -0.708 119.130 119.950 -0.187 0.000 2.523 164 F HA 0.295 4.788 4.527 -0.056 0.000 0.322 164 F C -1.690 174.085 175.800 -0.042 0.000 1.361 164 F CA -1.672 56.157 58.000 -0.284 0.000 1.151 164 F CB 1.390 39.944 39.000 -0.744 0.000 1.391 164 F HN 0.114 nan 8.300 nan 0.000 0.566 165 P HA -0.124 nan 4.420 nan 0.000 0.222 165 P C 0.759 178.178 177.300 0.199 0.000 1.153 165 P CA 1.236 64.418 63.100 0.136 0.000 0.798 165 P CB 0.210 31.949 31.700 0.065 0.000 0.796 166 D N -2.119 118.440 120.400 0.266 0.000 2.349 166 D HA -0.126 4.481 4.640 -0.054 0.000 0.215 166 D C 1.531 178.035 176.300 0.341 0.000 1.016 166 D CA 0.287 54.447 54.000 0.266 0.000 0.870 166 D CB -1.112 39.831 40.800 0.238 0.000 0.917 166 D HN 0.081 nan 8.370 nan 0.000 0.524 167 Y N 1.158 121.552 120.300 0.157 0.000 2.352 167 Y HA -0.016 4.500 4.550 -0.057 0.000 0.292 167 Y C 0.828 176.757 175.900 0.047 0.000 1.136 167 Y CA 0.593 58.755 58.100 0.103 0.000 1.227 167 Y CB -0.298 38.248 38.460 0.144 0.000 0.991 167 Y HN -0.001 nan 8.280 nan 0.000 0.545 168 Q N -0.053 119.884 119.800 0.229 0.000 2.459 168 Q HA -0.211 4.096 4.340 -0.054 0.000 0.314 168 Q C -0.956 175.086 176.000 0.070 0.000 1.432 168 Q CA 0.520 56.396 55.803 0.122 0.000 0.823 168 Q CB -2.200 26.573 28.738 0.058 0.000 1.124 168 Q HN 0.419 nan 8.270 nan 0.000 0.392 169 L N -0.462 120.836 121.223 0.126 0.000 2.332 169 L HA 0.871 5.179 4.340 -0.054 0.000 0.269 169 L C 0.460 177.358 176.870 0.047 0.000 1.016 169 L CA -0.687 54.156 54.840 0.005 0.000 0.809 169 L CB 1.624 43.635 42.059 -0.080 0.000 1.280 169 L HN 0.313 nan 8.230 nan 0.000 0.447 170 A N 0.694 123.455 122.820 -0.099 0.000 2.337 170 A HA 0.738 5.025 4.320 -0.054 0.000 0.331 170 A C -1.671 175.663 177.584 -0.417 0.000 1.137 170 A CA -0.315 51.696 52.037 -0.044 0.000 0.807 170 A CB 0.769 19.851 19.000 0.137 0.000 1.250 170 A HN 0.570 nan 8.150 nan 0.000 0.468 171 Y N 0.968 121.186 120.300 -0.137 0.000 2.338 171 Y HA 0.487 5.002 4.550 -0.059 0.000 0.328 171 Y C 0.617 176.485 175.900 -0.054 0.000 0.965 171 Y CA -0.254 57.784 58.100 -0.104 0.000 1.208 171 Y CB 2.113 40.527 38.460 -0.078 0.000 1.132 171 Y HN 0.612 nan 8.280 nan 0.000 0.469 172 S N 3.072 118.798 115.700 0.044 0.000 2.437 172 S HA 0.593 5.030 4.470 -0.054 0.000 0.305 172 S C -0.954 173.793 174.600 0.244 0.000 1.109 172 S CA -0.570 57.735 58.200 0.174 0.000 1.099 172 S CB 0.775 64.140 63.200 0.275 0.000 1.004 172 S HN 0.397 nan 8.310 nan 0.000 0.475 173 V N 5.464 125.511 119.914 0.223 0.000 2.270 173 V HA 0.580 4.667 4.120 -0.054 0.000 0.263 173 V C 0.943 177.161 176.094 0.206 0.000 1.066 173 V CA -0.138 62.307 62.300 0.242 0.000 0.857 173 V CB 0.363 32.297 31.823 0.187 0.000 1.099 173 V HN 0.968 nan 8.190 nan 0.000 0.476 174 G N 2.504 111.433 108.800 0.215 0.000 2.420 174 G HA2 0.725 4.652 3.960 -0.054 0.000 0.331 174 G HA3 0.725 4.652 3.960 -0.054 0.000 0.331 174 G C 0.079 175.081 174.900 0.171 0.000 1.168 174 G CA -0.066 45.145 45.100 0.185 0.000 0.936 174 G HN 1.252 nan 8.290 nan 0.000 0.479 175 G N 0.150 109.039 108.800 0.148 0.000 2.781 175 G HA2 -0.181 3.746 3.960 -0.054 0.000 0.683 175 G HA3 -0.181 3.746 3.960 -0.054 0.000 0.683 175 G C 0.584 175.574 174.900 0.149 0.000 1.390 175 G CA 0.264 45.444 45.100 0.133 0.000 0.850 175 G HN 0.763 nan 8.290 nan 0.000 0.557 176 Q N -0.474 119.410 119.800 0.140 0.000 2.137 176 Q HA 0.097 4.405 4.340 -0.054 0.000 0.198 176 Q C 2.429 178.591 176.000 0.269 0.000 0.960 176 Q CA 1.809 57.715 55.803 0.171 0.000 0.847 176 Q CB 0.128 28.954 28.738 0.146 0.000 0.915 176 Q HN 0.938 nan 8.270 nan 0.000 0.448 177 I N -3.451 117.251 120.570 0.222 0.000 4.240 177 I HA 0.317 4.455 4.170 -0.054 0.000 0.331 177 I C 0.267 176.464 176.117 0.133 0.000 1.381 177 I CA -0.558 60.867 61.300 0.209 0.000 1.136 177 I CB 0.944 38.931 38.000 -0.021 0.000 1.137 177 I HN -0.092 nan 8.210 nan 0.000 0.411 178 S N 1.223 117.025 115.700 0.170 0.000 2.661 178 S HA 0.814 5.251 4.470 -0.054 0.000 0.285 178 S C -0.766 173.979 174.600 0.242 0.000 1.138 178 S CA -0.635 57.625 58.200 0.099 0.000 0.855 178 S CB 2.146 65.353 63.200 0.012 0.000 1.136 178 S HN 0.317 nan 8.310 nan 0.000 0.484 179 F N -0.663 119.380 119.950 0.155 0.000 2.588 179 F HA 0.804 5.297 4.527 -0.056 0.000 0.314 179 F C -1.064 174.810 175.800 0.123 0.000 1.069 179 F CA -1.002 57.088 58.000 0.150 0.000 0.931 179 F CB 0.960 40.067 39.000 0.179 0.000 1.260 179 F HN 0.349 nan 8.300 nan 0.000 0.465 180 D N 1.896 122.449 120.400 0.254 0.000 2.177 180 D HA 0.533 5.141 4.640 -0.054 0.000 0.247 180 D C -0.764 175.460 176.300 -0.126 0.000 1.063 180 D CA -0.200 53.861 54.000 0.101 0.000 0.867 180 D CB 2.398 43.333 40.800 0.224 0.000 1.168 180 D HN 0.431 nan 8.370 nan 0.000 0.445 181 V N 3.226 123.038 119.914 -0.169 0.000 2.531 181 V HA 0.664 4.751 4.120 -0.054 0.000 0.301 181 V C -0.458 175.408 176.094 -0.380 0.000 1.034 181 V CA -0.801 61.232 62.300 -0.445 0.000 0.865 181 V CB 0.767 32.471 31.823 -0.198 0.000 0.995 181 V HN 0.505 nan 8.190 nan 0.000 0.424 182 F N 3.020 122.852 119.950 -0.196 0.000 2.693 182 F HA 0.779 5.268 4.527 -0.062 0.000 0.309 182 F C -3.110 172.456 175.800 -0.391 0.000 1.129 182 F CA -2.935 54.899 58.000 -0.276 0.000 0.948 182 F CB 1.283 40.250 39.000 -0.055 0.000 1.315 182 F HN 0.228 nan 8.300 nan 0.000 0.447 183 P HA 0.007 nan 4.420 nan 0.000 0.266 183 P C -0.845 176.335 177.300 -0.200 0.000 1.186 183 P CA -0.034 62.730 63.100 -0.560 0.000 0.767 183 P CB 0.525 31.433 31.700 -1.320 0.000 0.820 184 K N 1.658 122.027 120.400 -0.051 0.000 2.527 184 K HA 0.208 4.495 4.320 -0.054 0.000 0.278 184 K C 1.452 178.107 176.600 0.093 0.000 0.981 184 K CA 1.214 57.556 56.287 0.091 0.000 1.009 184 K CB -0.405 32.143 32.500 0.080 0.000 0.895 184 K HN 0.823 nan 8.250 nan 0.000 0.493 185 G N 1.747 110.666 108.800 0.198 0.000 2.279 185 G HA2 -0.182 3.745 3.960 -0.054 0.000 0.223 185 G HA3 -0.182 3.745 3.960 -0.054 0.000 0.223 185 G C -0.001 175.162 174.900 0.438 0.000 1.015 185 G CA -0.246 45.025 45.100 0.286 0.000 0.621 185 G HN 0.629 nan 8.290 nan 0.000 0.506 186 W N 3.485 124.738 121.300 -0.080 0.000 3.400 186 W HA 0.430 5.050 4.660 -0.066 0.000 0.347 186 W C 1.073 177.066 176.519 -0.877 0.000 1.218 186 W CA -0.672 56.430 57.345 -0.404 0.000 1.837 186 W CB -0.762 28.376 29.460 -0.536 0.000 1.067 186 W HN 0.622 nan 8.180 nan 0.000 0.701 187 D N -0.887 119.304 120.400 -0.348 0.000 2.346 187 D HA -0.001 4.607 4.640 -0.054 0.000 0.249 187 D C 1.310 177.532 176.300 -0.130 0.000 1.308 187 D CA -0.094 53.756 54.000 -0.250 0.000 0.987 187 D CB 0.863 41.710 40.800 0.079 0.000 1.114 187 D HN -0.125 nan 8.370 nan 0.000 0.529 188 K N -1.238 119.125 120.400 -0.061 0.000 2.211 188 K HA -0.156 4.131 4.320 -0.054 0.000 0.204 188 K C 2.054 178.581 176.600 -0.122 0.000 1.047 188 K CA 1.711 57.956 56.287 -0.069 0.000 0.935 188 K CB -0.585 31.886 32.500 -0.048 0.000 0.728 188 K HN 0.708 nan 8.250 nan 0.000 0.452 189 T N -1.830 112.649 114.554 -0.124 0.000 2.977 189 T HA -0.196 4.121 4.350 -0.054 0.000 0.271 189 T C 1.684 176.290 174.700 -0.157 0.000 1.105 189 T CA 0.605 62.606 62.100 -0.165 0.000 1.116 189 T CB -0.451 68.329 68.868 -0.146 0.000 0.878 189 T HN 0.253 nan 8.240 nan 0.000 0.509 190 Y N 1.958 122.124 120.300 -0.223 0.000 2.298 190 Y HA -0.238 4.277 4.550 -0.059 0.000 0.287 190 Y C 2.632 178.359 175.900 -0.288 0.000 1.164 190 Y CA 1.143 59.098 58.100 -0.243 0.000 1.229 190 Y CB -0.724 37.586 38.460 -0.249 0.000 0.977 190 Y HN 0.616 nan 8.280 nan 0.000 0.538 191 C N -1.661 117.547 119.300 -0.154 0.000 2.495 191 C HA 0.052 4.480 4.460 -0.054 0.000 0.275 191 C C 2.467 177.208 174.990 -0.415 0.000 1.392 191 C CA 0.053 58.881 59.018 -0.318 0.000 1.766 191 C CB -1.548 25.579 27.740 -1.021 0.000 1.933 191 C HN 0.560 nan 8.230 nan 0.000 0.519 192 L N 2.202 123.193 121.223 -0.385 0.000 2.089 192 L HA -0.285 4.023 4.340 -0.054 0.000 0.213 192 L C 3.260 179.932 176.870 -0.330 0.000 1.079 192 L CA 2.450 57.105 54.840 -0.309 0.000 0.758 192 L CB -0.795 41.108 42.059 -0.260 0.000 0.891 192 L HN 0.606 nan 8.230 nan 0.000 0.433 193 Q N -0.351 119.117 119.800 -0.553 0.000 2.297 193 Q HA -0.215 4.093 4.340 -0.054 0.000 0.208 193 Q C 1.360 177.031 176.000 -0.549 0.000 0.981 193 Q CA 1.700 57.112 55.803 -0.652 0.000 0.876 193 Q CB -0.445 27.723 28.738 -0.951 0.000 0.921 193 Q HN 0.437 nan 8.270 nan 0.000 0.446 194 F N -0.166 119.748 119.950 -0.061 0.000 2.664 194 F HA 0.245 4.743 4.527 -0.049 0.000 0.301 194 F C 1.012 176.895 175.800 0.138 0.000 1.126 194 F CA -0.195 57.895 58.000 0.151 0.000 1.373 194 F CB 0.780 40.061 39.000 0.469 0.000 1.042 194 F HN -0.063 nan 8.300 nan 0.000 0.535 195 V N -1.397 118.606 119.914 0.148 0.000 3.184 195 V HA -0.114 3.974 4.120 -0.054 0.000 0.214 195 V C 1.962 178.160 176.094 0.174 0.000 1.570 195 V CA 0.628 63.032 62.300 0.173 0.000 1.160 195 V CB 0.121 31.964 31.823 0.033 0.000 1.098 195 V HN 0.209 nan 8.190 nan 0.000 0.483 196 E N 1.387 121.608 120.200 0.035 0.000 2.114 196 E HA -0.297 4.021 4.350 -0.054 0.000 0.199 196 E C 1.384 177.999 176.600 0.025 0.000 1.008 196 E CA 2.143 58.548 56.400 0.009 0.000 0.810 196 E CB -0.450 29.207 29.700 -0.070 0.000 0.739 196 E HN 0.650 nan 8.360 nan 0.000 0.456 197 N N 0.941 119.647 118.700 0.011 0.000 2.381 197 N HA -0.092 4.615 4.740 -0.054 0.000 0.182 197 N C 0.879 176.375 175.510 -0.024 0.000 1.025 197 N CA 1.327 54.372 53.050 -0.008 0.000 0.888 197 N CB -0.018 38.463 38.487 -0.010 0.000 0.965 197 N HN 0.354 nan 8.380 nan 0.000 0.438 198 D N -0.686 119.708 120.400 -0.011 0.000 2.355 198 D HA 0.096 4.704 4.640 -0.054 0.000 0.206 198 D C -0.117 175.908 176.300 -0.458 0.000 1.010 198 D CA 0.338 54.219 54.000 -0.198 0.000 0.875 198 D CB 0.354 41.056 40.800 -0.163 0.000 0.966 198 D HN 0.087 nan 8.370 nan 0.000 0.512 199 F N 0.870 120.821 119.950 0.003 0.000 2.532 199 F HA 0.271 4.765 4.527 -0.056 0.000 0.321 199 F C 1.113 176.901 175.800 -0.022 0.000 1.089 199 F CA -0.824 57.176 58.000 0.000 0.000 0.926 199 F CB 1.880 40.888 39.000 0.014 0.000 1.168 199 F HN -0.390 nan 8.300 nan 0.000 0.459 200 E N 1.184 121.467 120.200 0.138 0.000 2.419 200 E HA 0.191 4.509 4.350 -0.054 0.000 0.190 200 E C -0.598 176.033 176.600 0.051 0.000 1.040 200 E CA 0.173 56.609 56.400 0.060 0.000 0.900 200 E CB 0.442 30.154 29.700 0.020 0.000 1.054 200 E HN 0.521 nan 8.360 nan 0.000 0.462 201 T N 0.690 115.300 114.554 0.093 0.000 3.767 201 T HA 0.430 4.748 4.350 -0.054 0.000 0.360 201 T C -0.459 174.228 174.700 -0.022 0.000 1.181 201 T CA -0.444 61.654 62.100 -0.004 0.000 1.110 201 T CB 0.904 69.780 68.868 0.014 0.000 1.201 201 T HN -0.051 nan 8.240 nan 0.000 0.474 202 I N 4.027 124.516 120.570 -0.136 0.000 2.521 202 I HA 0.274 4.412 4.170 -0.054 0.000 0.277 202 I C -0.225 175.798 176.117 -0.157 0.000 1.054 202 I CA -0.734 60.499 61.300 -0.112 0.000 1.117 202 I CB 0.926 38.874 38.000 -0.088 0.000 1.217 202 I HN 0.566 nan 8.210 nan 0.000 0.469 203 H N 5.756 124.846 119.070 0.034 0.000 2.580 203 H HA 0.278 4.803 4.556 -0.052 0.000 0.322 203 H C -1.059 174.242 175.328 -0.044 0.000 1.082 203 H CA 0.002 56.035 56.048 -0.025 0.000 1.383 203 H CB 1.734 31.525 29.762 0.049 0.000 1.450 203 H HN 0.404 nan 8.280 nan 0.000 0.505 204 F N 3.992 123.822 119.950 -0.200 0.000 2.520 204 F HA 0.414 4.920 4.527 -0.036 0.000 0.322 204 F C -1.655 173.982 175.800 -0.272 0.000 1.103 204 F CA -1.045 56.872 58.000 -0.139 0.000 0.926 204 F CB 0.907 39.868 39.000 -0.064 0.000 1.154 204 F HN 0.270 nan 8.300 nan 0.000 0.453 205 F N 3.948 123.235 119.950 -1.104 0.000 2.467 205 F HA 0.778 5.275 4.527 -0.050 0.000 0.336 205 F C 0.405 175.625 175.800 -0.968 0.000 1.123 205 F CA -0.816 56.765 58.000 -0.698 0.000 0.964 205 F CB 1.990 40.735 39.000 -0.425 0.000 1.136 205 F HN 0.732 nan 8.300 nan 0.000 0.447 206 G N 1.507 110.164 108.800 -0.238 0.000 2.673 206 G HA2 0.356 4.284 3.960 -0.054 0.000 0.292 206 G HA3 0.356 4.284 3.960 -0.054 0.000 0.292 206 G C -1.016 173.992 174.900 0.180 0.000 1.450 206 G CA -0.784 44.336 45.100 0.032 0.000 0.837 206 G HN 0.510 nan 8.290 nan 0.000 0.505 207 D N -0.674 119.834 120.400 0.180 0.000 2.423 207 D HA 0.066 4.673 4.640 -0.054 0.000 0.212 207 D C 0.370 176.739 176.300 0.116 0.000 1.060 207 D CA 0.341 54.423 54.000 0.137 0.000 0.872 207 D CB 0.511 41.386 40.800 0.125 0.000 1.012 207 D HN 0.152 nan 8.370 nan 0.000 0.503 208 K N 1.587 122.078 120.400 0.152 0.000 2.598 208 K HA 0.214 4.501 4.320 -0.054 0.000 0.226 208 K C 0.742 177.415 176.600 0.122 0.000 1.156 208 K CA 0.038 56.399 56.287 0.122 0.000 1.122 208 K CB 0.668 33.255 32.500 0.145 0.000 1.739 208 K HN 0.254 nan 8.250 nan 0.000 0.472 209 T N -3.518 111.049 114.554 0.022 0.000 3.037 209 T HA -0.007 4.310 4.350 -0.054 0.000 0.252 209 T C 1.123 175.757 174.700 -0.109 0.000 1.073 209 T CA -0.072 61.965 62.100 -0.105 0.000 1.091 209 T CB 0.166 68.706 68.868 -0.545 0.000 0.935 209 T HN 0.219 nan 8.240 nan 0.000 0.488 210 S N 1.034 116.655 115.700 -0.132 0.000 2.669 210 S HA 0.421 4.859 4.470 -0.054 0.000 0.270 210 S C -0.354 173.971 174.600 -0.458 0.000 1.225 210 S CA -0.824 57.242 58.200 -0.223 0.000 0.991 210 S CB 0.675 63.770 63.200 -0.174 0.000 0.987 210 S HN 0.367 nan 8.310 nan 0.000 0.552 211 E N 0.381 120.081 120.200 -0.833 0.000 2.653 211 E HA 0.344 4.662 4.350 -0.054 0.000 0.264 211 E C 1.420 177.782 176.600 -0.397 0.000 0.949 211 E CA 1.605 57.394 56.400 -1.018 0.000 0.953 211 E CB -0.454 28.881 29.700 -0.608 0.000 0.925 211 E HN 1.106 nan 8.360 nan 0.000 0.475 212 G N 1.812 110.484 108.800 -0.215 0.000 2.299 212 G HA2 -0.258 3.670 3.960 -0.054 0.000 0.237 212 G HA3 -0.258 3.670 3.960 -0.054 0.000 0.237 212 G C 0.646 175.579 174.900 0.055 0.000 1.027 212 G CA -0.212 44.873 45.100 -0.025 0.000 0.619 212 G HN 0.901 nan 8.290 nan 0.000 0.513 213 G N 0.689 109.513 108.800 0.040 0.000 2.406 213 G HA2 0.453 4.381 3.960 -0.054 0.000 0.251 213 G HA3 0.453 4.381 3.960 -0.054 0.000 0.251 213 G C 0.761 175.780 174.900 0.197 0.000 1.271 213 G CA 0.553 45.720 45.100 0.113 0.000 0.859 213 G HN 0.848 nan 8.290 nan 0.000 0.540 214 N N 1.155 119.979 118.700 0.206 0.000 2.501 214 N HA -0.046 4.662 4.740 -0.054 0.000 0.195 214 N C 0.261 175.902 175.510 0.218 0.000 1.213 214 N CA 0.261 53.449 53.050 0.230 0.000 0.864 214 N CB 0.518 39.147 38.487 0.235 0.000 0.999 214 N HN 0.503 nan 8.380 nan 0.000 0.454 215 D N -0.965 119.585 120.400 0.249 0.000 2.398 215 D HA -0.043 4.565 4.640 -0.054 0.000 0.210 215 D C 0.736 177.178 176.300 0.236 0.000 1.094 215 D CA -0.177 53.984 54.000 0.269 0.000 0.839 215 D CB 0.009 41.115 40.800 0.509 0.000 0.963 215 D HN 0.302 nan 8.370 nan 0.000 0.506 216 Y N 2.364 122.718 120.300 0.090 0.000 2.337 216 Y HA -0.093 4.461 4.550 0.006 0.000 0.293 216 Y C 1.779 177.730 175.900 0.085 0.000 1.123 216 Y CA 1.440 59.579 58.100 0.066 0.000 1.201 216 Y CB 0.249 38.727 38.460 0.031 0.000 1.011 216 Y HN -0.237 nan 8.280 nan 0.000 0.545 217 E N 0.722 120.831 120.200 -0.151 0.000 2.047 217 E HA -0.137 4.180 4.350 -0.054 0.000 0.191 217 E C 2.201 178.668 176.600 -0.221 0.000 0.987 217 E CA 1.639 57.883 56.400 -0.260 0.000 0.799 217 E CB -0.444 29.198 29.700 -0.096 0.000 0.752 217 E HN 0.623 nan 8.360 nan 0.000 0.449 218 I N -0.150 120.282 120.570 -0.231 0.000 2.546 218 I HA -0.148 3.989 4.170 -0.054 0.000 0.255 218 I C 1.728 177.630 176.117 -0.359 0.000 1.163 218 I CA 0.512 61.578 61.300 -0.389 0.000 1.457 218 I CB 0.121 37.721 38.000 -0.666 0.000 1.092 218 I HN 0.066 nan 8.210 nan 0.000 0.434 219 F N 1.502 121.262 119.950 -0.316 0.000 2.128 219 F HA -0.196 4.287 4.527 -0.073 0.000 0.295 219 F C 2.510 178.245 175.800 -0.109 0.000 1.100 219 F CA 1.995 59.950 58.000 -0.074 0.000 1.260 219 F CB -0.689 38.385 39.000 0.122 0.000 1.009 219 F HN 0.126 nan 8.300 nan 0.000 0.476 220 T N -2.141 112.500 114.554 0.146 0.000 3.148 220 T HA -0.035 4.282 4.350 -0.054 0.000 0.253 220 T C 0.770 175.398 174.700 -0.119 0.000 1.134 220 T CA 0.037 62.147 62.100 0.017 0.000 1.051 220 T CB -0.726 68.092 68.868 -0.083 0.000 0.959 220 T HN 0.262 nan 8.240 nan 0.000 0.525 221 D N 2.376 122.679 120.400 -0.162 0.000 2.455 221 D HA 0.005 4.612 4.640 -0.054 0.000 0.241 221 D C 1.183 177.387 176.300 -0.160 0.000 1.138 221 D CA 0.298 54.199 54.000 -0.165 0.000 0.877 221 D CB 1.299 41.986 40.800 -0.188 0.000 1.187 221 D HN 0.399 nan 8.370 nan 0.000 0.451 222 S N 3.430 119.052 115.700 -0.131 0.000 2.607 222 S HA -0.033 4.405 4.470 -0.054 0.000 0.224 222 S C 1.344 175.870 174.600 -0.124 0.000 0.969 222 S CA 0.174 58.303 58.200 -0.119 0.000 0.927 222 S CB 0.056 63.202 63.200 -0.091 0.000 0.772 222 S HN 0.501 nan 8.310 nan 0.000 0.533 223 R N 1.826 122.246 120.500 -0.134 0.000 2.317 223 R HA 0.143 4.450 4.340 -0.054 0.000 0.208 223 R C 0.208 176.421 176.300 -0.146 0.000 0.914 223 R CA 0.589 56.613 56.100 -0.126 0.000 1.060 223 R CB 0.110 30.337 30.300 -0.122 0.000 1.015 223 R HN 0.596 nan 8.270 nan 0.000 0.498 224 T N -2.227 112.218 114.554 -0.180 0.000 2.887 224 T HA 0.521 4.838 4.350 -0.054 0.000 0.288 224 T C -0.030 174.505 174.700 -0.275 0.000 1.021 224 T CA -0.806 61.170 62.100 -0.207 0.000 1.000 224 T CB 1.921 70.663 68.868 -0.209 0.000 1.034 224 T HN -0.060 nan 8.240 nan 0.000 0.467 225 I N 2.517 122.903 120.570 -0.307 0.000 2.282 225 I HA 0.395 4.532 4.170 -0.054 0.000 0.290 225 I C 1.076 176.890 176.117 -0.504 0.000 1.090 225 I CA -0.608 60.453 61.300 -0.397 0.000 1.231 225 I CB 0.511 38.280 38.000 -0.384 0.000 1.434 225 I HN 0.937 nan 8.210 nan 0.000 0.487 226 G N 5.522 113.892 108.800 -0.717 0.000 2.355 226 G HA2 0.281 4.208 3.960 -0.054 0.000 0.276 226 G HA3 0.281 4.208 3.960 -0.054 0.000 0.276 226 G C -0.360 174.093 174.900 -0.745 0.000 1.198 226 G CA -0.289 44.298 45.100 -0.855 0.000 0.876 226 G HN 0.576 nan 8.290 nan 0.000 0.478 227 H N 1.728 120.687 119.070 -0.185 0.000 2.551 227 H HA 0.268 4.794 4.556 -0.051 0.000 0.321 227 H C -0.420 175.037 175.328 0.215 0.000 1.028 227 H CA -0.348 55.672 56.048 -0.048 0.000 1.215 227 H CB 1.959 31.501 29.762 -0.366 0.000 1.414 227 H HN 0.447 nan 8.280 nan 0.000 0.480 228 S N 4.046 120.002 115.700 0.427 0.000 2.485 228 S HA 0.209 4.646 4.470 -0.054 0.000 0.312 228 S C 0.302 175.017 174.600 0.192 0.000 1.102 228 S CA -0.840 57.526 58.200 0.275 0.000 1.066 228 S CB -0.966 62.315 63.200 0.135 0.000 1.102 228 S HN 0.466 nan 8.310 nan 0.000 0.519 229 V N 4.050 124.075 119.914 0.185 0.000 2.465 229 V HA 0.524 4.611 4.120 -0.054 0.000 0.279 229 V C 0.847 177.008 176.094 0.113 0.000 1.045 229 V CA -0.494 61.897 62.300 0.151 0.000 0.938 229 V CB 1.159 33.088 31.823 0.176 0.000 0.986 229 V HN 0.799 nan 8.190 nan 0.000 0.467 230 K N 2.338 122.788 120.400 0.083 0.000 2.167 230 K HA 0.162 4.449 4.320 -0.054 0.000 0.203 230 K C 0.369 177.013 176.600 0.073 0.000 1.052 230 K CA 1.145 57.473 56.287 0.068 0.000 0.956 230 K CB 0.102 32.630 32.500 0.047 0.000 0.735 230 K HN 0.873 nan 8.250 nan 0.000 0.451 231 T N -1.099 113.493 114.554 0.064 0.000 2.868 231 T HA 0.079 4.396 4.350 -0.054 0.000 0.306 231 T C 0.038 174.770 174.700 0.054 0.000 1.224 231 T CA -0.771 61.365 62.100 0.060 0.000 1.012 231 T CB 0.999 69.859 68.868 -0.013 0.000 1.221 231 T HN 0.212 nan 8.240 nan 0.000 0.499 232 Y N 1.401 121.721 120.300 0.033 0.000 2.403 232 Y HA 0.041 4.557 4.550 -0.056 0.000 0.291 232 Y C 1.774 177.676 175.900 0.003 0.000 1.143 232 Y CA 1.164 59.273 58.100 0.015 0.000 1.257 232 Y CB -0.384 38.074 38.460 -0.004 0.000 0.984 232 Y HN 0.434 nan 8.280 nan 0.000 0.550 233 K N 0.327 120.261 120.400 -0.777 0.000 2.116 233 K HA -0.103 4.185 4.320 -0.054 0.000 0.203 233 K C 1.416 177.877 176.600 -0.232 0.000 1.052 233 K CA 1.267 57.191 56.287 -0.606 0.000 0.952 233 K CB -0.164 31.990 32.500 -0.577 0.000 0.729 233 K HN 0.306 nan 8.250 nan 0.000 0.446 234 D N 0.598 120.920 120.400 -0.130 0.000 2.116 234 D HA -0.159 4.449 4.640 -0.054 0.000 0.193 234 D C 1.817 178.121 176.300 0.008 0.000 0.998 234 D CA 1.594 55.578 54.000 -0.028 0.000 0.836 234 D CB -0.608 40.209 40.800 0.029 0.000 0.951 234 D HN 0.119 nan 8.370 nan 0.000 0.449 235 T N 0.922 115.495 114.554 0.032 0.000 2.635 235 T HA -0.166 4.152 4.350 -0.054 0.000 0.267 235 T C 2.188 176.870 174.700 -0.031 0.000 1.040 235 T CA 0.912 63.047 62.100 0.058 0.000 1.156 235 T CB -0.413 68.500 68.868 0.075 0.000 0.863 235 T HN 0.180 nan 8.240 nan 0.000 0.430 236 I N 1.267 121.797 120.570 -0.066 0.000 2.208 236 I HA -0.232 3.906 4.170 -0.054 0.000 0.245 236 I C 2.954 179.025 176.117 -0.076 0.000 1.097 236 I CA 1.182 62.432 61.300 -0.083 0.000 1.363 236 I CB -0.562 37.386 38.000 -0.086 0.000 1.051 236 I HN 0.226 nan 8.210 nan 0.000 0.413 237 A N 1.055 123.837 122.820 -0.064 0.000 1.883 237 A HA -0.218 4.069 4.320 -0.054 0.000 0.217 237 A C 2.284 179.846 177.584 -0.037 0.000 1.186 237 A CA 1.736 53.746 52.037 -0.045 0.000 0.624 237 A CB -0.862 18.119 19.000 -0.031 0.000 0.822 237 A HN 0.409 nan 8.150 nan 0.000 0.444 238 I N -0.500 120.056 120.570 -0.024 0.000 2.252 238 I HA -0.231 3.906 4.170 -0.054 0.000 0.245 238 I C 2.368 178.435 176.117 -0.083 0.000 1.102 238 I CA 0.924 62.206 61.300 -0.030 0.000 1.385 238 I CB -0.303 37.700 38.000 0.004 0.000 1.064 238 I HN 0.303 nan 8.210 nan 0.000 0.414 239 L N 0.328 121.484 121.223 -0.112 0.000 2.017 239 L HA -0.231 4.076 4.340 -0.054 0.000 0.208 239 L C 2.530 179.299 176.870 -0.169 0.000 1.073 239 L CA 1.585 56.309 54.840 -0.193 0.000 0.745 239 L CB -0.641 41.296 42.059 -0.203 0.000 0.894 239 L HN 0.262 nan 8.230 nan 0.000 0.432 240 E N 0.129 120.264 120.200 -0.109 0.000 2.058 240 E HA -0.242 4.076 4.350 -0.054 0.000 0.194 240 E C 2.298 178.863 176.600 -0.057 0.000 0.997 240 E CA 1.222 57.576 56.400 -0.076 0.000 0.801 240 E CB -0.214 29.454 29.700 -0.054 0.000 0.746 240 E HN 0.505 nan 8.360 nan 0.000 0.450 241 A N 1.067 123.858 122.820 -0.049 0.000 1.978 241 A HA -0.165 4.122 4.320 -0.054 0.000 0.220 241 A C 2.160 179.733 177.584 -0.019 0.000 1.170 241 A CA 1.088 53.111 52.037 -0.023 0.000 0.636 241 A CB -0.537 18.456 19.000 -0.010 0.000 0.810 241 A HN 0.142 nan 8.150 nan 0.000 0.448 242 L N -0.637 120.546 121.223 -0.067 0.000 2.156 242 L HA -0.110 4.197 4.340 -0.054 0.000 0.208 242 L C 2.477 179.353 176.870 0.010 0.000 1.095 242 L CA 0.517 55.325 54.840 -0.052 0.000 0.770 242 L CB -0.435 41.492 42.059 -0.221 0.000 0.914 242 L HN 0.395 nan 8.230 nan 0.000 0.439 243 L N 0.055 121.250 121.223 -0.046 0.000 1.955 243 L HA -0.247 4.061 4.340 -0.054 0.000 0.213 243 L C 2.728 179.638 176.870 0.066 0.000 1.072 243 L CA 2.145 57.004 54.840 0.031 0.000 0.755 243 L CB -0.927 41.126 42.059 -0.009 0.000 0.888 243 L HN 0.412 nan 8.230 nan 0.000 0.432 244 E N 0.232 120.452 120.200 0.034 0.000 2.058 244 E HA -0.181 4.136 4.350 -0.054 0.000 0.194 244 E C 0.324 176.956 176.600 0.053 0.000 0.997 244 E CA 1.205 57.627 56.400 0.037 0.000 0.801 244 E CB -0.236 29.476 29.700 0.021 0.000 0.746 244 E HN 0.487 nan 8.360 nan 0.000 0.450 245 D N 0.000 120.435 120.400 0.058 0.000 6.856 245 D HA 0.000 4.607 4.640 -0.054 0.000 0.175 245 D CA 0.000 54.041 54.000 0.068 0.000 0.868 245 D CB 0.000 40.835 40.800 0.059 0.000 0.688 245 D HN 0.000 nan 8.370 nan 0.000 0.683