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_A 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 0.000 176.779 176.600 0.299 0.000 0.988 4 K CA 0.000 56.340 56.287 0.088 0.000 0.838 4 K CB 0.000 32.478 32.500 -0.037 0.000 1.064 5 A N 3.147 126.172 122.820 0.343 0.000 2.423 5 A HA 0.949 5.268 4.320 -0.001 0.000 0.304 5 A C -1.188 176.583 177.584 0.312 0.000 1.104 5 A CA -0.839 51.419 52.037 0.370 0.000 0.757 5 A CB 1.603 20.706 19.000 0.171 0.000 1.313 5 A HN 0.670 nan 8.150 nan 0.000 0.423 6 I N 0.456 121.060 120.570 0.057 0.000 2.686 6 I HA 0.591 4.760 4.170 -0.001 0.000 0.295 6 I C -1.843 174.331 176.117 0.096 0.000 1.114 6 I CA -1.052 60.142 61.300 -0.176 0.000 1.038 6 I CB 1.766 39.130 38.000 -1.061 0.000 1.238 6 I HN 0.585 nan 8.210 nan 0.000 0.420 7 L N 7.535 128.834 121.223 0.126 0.000 2.325 7 L HA 0.552 4.892 4.340 -0.001 0.000 0.281 7 L C -1.008 175.797 176.870 -0.108 0.000 1.004 7 L CA -0.584 54.266 54.840 0.016 0.000 0.823 7 L CB 1.577 43.610 42.059 -0.043 0.000 1.236 7 L HN 0.427 nan 8.230 nan 0.000 0.415 8 L N 3.313 124.423 121.223 -0.188 0.000 2.334 8 L HA 0.621 4.960 4.340 -0.001 0.000 0.276 8 L C -1.085 175.584 176.870 -0.335 0.000 1.014 8 L CA -0.446 54.381 54.840 -0.022 0.000 0.815 8 L CB 1.658 43.879 42.059 0.269 0.000 1.268 8 L HN 0.367 nan 8.230 nan 0.000 0.428 9 F N -0.133 119.993 119.950 0.294 0.000 2.547 9 F HA 0.317 4.844 4.527 -0.001 0.000 0.316 9 F C 0.316 176.223 175.800 0.179 0.000 1.121 9 F CA -0.939 57.149 58.000 0.147 0.000 0.911 9 F CB 1.436 40.475 39.000 0.065 0.000 1.179 9 F HN 0.382 nan 8.300 nan 0.000 0.443 10 D N 0.936 121.498 120.400 0.270 0.000 2.335 10 D HA 0.169 4.808 4.640 -0.001 0.000 0.236 10 D C 0.642 177.058 176.300 0.193 0.000 1.297 10 D CA 0.222 54.384 54.000 0.271 0.000 0.906 10 D CB 1.318 42.257 40.800 0.230 0.000 1.164 10 D HN 0.230 nan 8.370 nan 0.000 0.469 11 V N 0.037 120.025 119.914 0.123 0.000 3.149 11 V HA 0.028 4.147 4.120 -0.001 0.000 0.217 11 V C 0.745 176.856 176.094 0.028 0.000 1.152 11 V CA 0.094 62.420 62.300 0.044 0.000 1.286 11 V CB -0.553 31.268 31.823 -0.002 0.000 1.179 11 V HN 0.561 nan 8.190 nan 0.000 0.509 12 D N 0.727 121.141 120.400 0.025 0.000 2.389 12 D HA 0.276 4.916 4.640 -0.001 0.000 0.263 12 D C 1.069 177.392 176.300 0.039 0.000 1.255 12 D CA 1.495 55.504 54.000 0.015 0.000 0.914 12 D CB 0.549 41.359 40.800 0.017 0.000 1.116 12 D HN 0.697 nan 8.370 nan 0.000 0.502 13 G N 3.041 111.860 108.800 0.031 0.000 2.234 13 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.235 13 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.235 13 G C 1.133 176.088 174.900 0.092 0.000 0.997 13 G CA 0.565 45.701 45.100 0.059 0.000 0.623 13 G HN 0.553 nan 8.290 nan 0.000 0.514 14 T N 0.176 114.784 114.554 0.090 0.000 3.045 14 T HA 0.325 4.674 4.350 -0.001 0.000 0.239 14 T C 2.127 176.894 174.700 0.112 0.000 1.008 14 T CA 1.044 63.218 62.100 0.123 0.000 1.143 14 T CB 0.068 69.019 68.868 0.139 0.000 0.894 14 T HN 0.189 nan 8.240 nan 0.000 0.451 15 L N 1.785 123.031 121.223 0.039 0.000 2.585 15 L HA 0.269 4.608 4.340 -0.001 0.000 0.226 15 L C 1.006 177.800 176.870 -0.127 0.000 1.113 15 L CA 0.193 55.002 54.840 -0.051 0.000 0.876 15 L CB -0.041 41.959 42.059 -0.097 0.000 1.072 15 L HN 0.382 nan 8.230 nan 0.000 0.468 16 T N -4.464 110.012 114.554 -0.130 0.000 2.716 16 T HA 0.553 4.902 4.350 -0.001 0.000 0.286 16 T C -2.810 171.746 174.700 -0.240 0.000 1.052 16 T CA -1.979 59.944 62.100 -0.296 0.000 1.024 16 T CB 1.756 70.520 68.868 -0.173 0.000 1.349 16 T HN -0.352 nan 8.240 nan 0.000 0.525 17 P HA 0.305 nan 4.420 nan 0.000 0.275 17 P C -2.602 174.691 177.300 -0.012 0.000 1.270 17 P CA -1.459 61.616 63.100 -0.043 0.000 0.791 17 P CB -0.769 30.900 31.700 -0.052 0.000 1.089 18 P HA 0.116 nan 4.420 nan 0.000 0.269 18 P C -0.631 176.670 177.300 0.001 0.000 1.252 18 P CA 0.279 63.391 63.100 0.019 0.000 0.780 18 P CB -0.173 31.545 31.700 0.031 0.000 0.829 19 R N 1.105 121.600 120.500 -0.008 0.000 2.717 19 R HA -0.136 4.203 4.340 -0.001 0.000 0.298 19 R C -0.158 176.122 176.300 -0.033 0.000 0.971 19 R CA 0.836 56.925 56.100 -0.018 0.000 0.773 19 R CB -2.085 28.212 30.300 -0.006 0.000 2.073 19 R HN 0.647 nan 8.270 nan 0.000 0.494 20 N N -0.484 118.183 118.700 -0.054 0.000 3.355 20 N HA 0.313 5.052 4.740 -0.001 0.000 0.238 20 N C -2.974 172.479 175.510 -0.095 0.000 1.466 20 N CA -1.397 51.611 53.050 -0.071 0.000 0.882 20 N CB 2.085 40.524 38.487 -0.080 0.000 1.406 20 N HN 0.033 nan 8.380 nan 0.000 0.500 21 P HA 0.111 nan 4.420 nan 0.000 0.274 21 P C -0.893 176.312 177.300 -0.158 0.000 1.256 21 P CA 0.055 63.091 63.100 -0.107 0.000 0.795 21 P CB 0.918 32.569 31.700 -0.082 0.000 1.038 22 E N -0.392 119.720 120.200 -0.147 0.000 2.374 22 E HA 0.192 4.541 4.350 -0.001 0.000 0.260 22 E C -0.484 176.013 176.600 -0.173 0.000 1.101 22 E CA -0.319 55.969 56.400 -0.187 0.000 0.907 22 E CB 0.481 30.113 29.700 -0.114 0.000 1.014 22 E HN 0.355 nan 8.360 nan 0.000 0.427 23 T N 1.823 116.248 114.554 -0.214 0.000 2.929 23 T HA 0.091 4.440 4.350 -0.001 0.000 0.284 23 T C 0.664 175.329 174.700 -0.058 0.000 1.014 23 T CA -0.293 61.737 62.100 -0.116 0.000 1.051 23 T CB 0.929 69.731 68.868 -0.110 0.000 1.028 23 T HN 0.688 nan 8.240 nan 0.000 0.485 24 H N 0.255 119.298 119.070 -0.045 0.000 2.518 24 H HA -0.039 4.516 4.556 -0.001 0.000 0.289 24 H C 0.875 176.186 175.328 -0.028 0.000 1.051 24 H CA 1.417 57.441 56.048 -0.040 0.000 1.280 24 H CB -0.126 29.615 29.762 -0.034 0.000 1.380 24 H HN 0.466 nan 8.280 nan 0.000 0.566 25 D N 0.473 120.543 120.400 -0.549 0.000 2.149 25 D HA -0.123 4.516 4.640 -0.001 0.000 0.201 25 D C 2.054 178.267 176.300 -0.145 0.000 0.972 25 D CA 1.166 54.952 54.000 -0.357 0.000 0.835 25 D CB -0.257 40.394 40.800 -0.248 0.000 0.966 25 D HN 0.428 nan 8.370 nan 0.000 0.476 26 M N 1.022 120.577 119.600 -0.075 0.000 2.077 26 M HA -0.073 4.406 4.480 -0.001 0.000 0.261 26 M C 1.761 177.980 176.300 -0.135 0.000 1.070 26 M CA 1.594 56.854 55.300 -0.066 0.000 1.125 26 M CB -0.020 32.549 32.600 -0.052 0.000 1.339 26 M HN -0.244 nan 8.290 nan 0.000 0.409 27 K N -0.323 120.010 120.400 -0.113 0.000 2.044 27 K HA -0.262 4.057 4.320 -0.001 0.000 0.210 27 K C 2.130 178.657 176.600 -0.121 0.000 1.049 27 K CA 2.084 58.301 56.287 -0.117 0.000 0.927 27 K CB -0.389 32.078 32.500 -0.056 0.000 0.713 27 K HN 0.553 nan 8.250 nan 0.000 0.443 28 E N 0.193 120.342 120.200 -0.086 0.000 2.152 28 E HA -0.123 4.226 4.350 -0.001 0.000 0.192 28 E C 1.858 178.401 176.600 -0.096 0.000 0.983 28 E CA 0.716 57.075 56.400 -0.068 0.000 0.818 28 E CB 0.056 29.739 29.700 -0.030 0.000 0.758 28 E HN 0.340 nan 8.360 nan 0.000 0.467 29 A N 0.706 123.452 122.820 -0.123 0.000 1.930 29 A HA -0.112 4.207 4.320 -0.001 0.000 0.217 29 A C 2.089 179.565 177.584 -0.179 0.000 1.175 29 A CA 0.842 52.795 52.037 -0.141 0.000 0.627 29 A CB -0.460 18.450 19.000 -0.151 0.000 0.815 29 A HN 0.262 nan 8.150 nan 0.000 0.443 30 L N -1.170 119.917 121.223 -0.228 0.000 2.027 30 L HA -0.133 4.206 4.340 -0.001 0.000 0.206 30 L C 2.480 179.226 176.870 -0.206 0.000 1.074 30 L CA 0.917 55.587 54.840 -0.283 0.000 0.745 30 L CB -0.494 41.322 42.059 -0.405 0.000 0.898 30 L HN 0.407 nan 8.230 nan 0.000 0.433 31 L N 0.101 121.221 121.223 -0.172 0.000 2.043 31 L HA -0.258 4.081 4.340 -0.001 0.000 0.212 31 L C 2.492 179.321 176.870 -0.070 0.000 1.075 31 L CA 1.879 56.648 54.840 -0.118 0.000 0.752 31 L CB -0.559 41.445 42.059 -0.091 0.000 0.891 31 L HN 0.136 nan 8.230 nan 0.000 0.432 32 K N -1.040 119.321 120.400 -0.065 0.000 2.097 32 K HA -0.095 4.224 4.320 -0.001 0.000 0.205 32 K C 2.059 178.658 176.600 -0.002 0.000 1.050 32 K CA 1.122 57.392 56.287 -0.030 0.000 0.938 32 K CB -0.327 32.152 32.500 -0.035 0.000 0.718 32 K HN 0.466 nan 8.250 nan 0.000 0.442 33 A N 1.852 124.645 122.820 -0.045 0.000 1.851 33 A HA -0.241 4.079 4.320 -0.001 0.000 0.216 33 A C 2.159 179.831 177.584 0.147 0.000 1.195 33 A CA 1.719 53.745 52.037 -0.018 0.000 0.622 33 A CB -0.595 18.300 19.000 -0.174 0.000 0.831 33 A HN 0.226 nan 8.150 nan 0.000 0.444 34 R N -0.653 119.883 120.500 0.059 0.000 2.080 34 R HA -0.158 4.181 4.340 -0.001 0.000 0.236 34 R C 2.344 178.697 176.300 0.089 0.000 1.137 34 R CA 1.586 57.736 56.100 0.084 0.000 0.943 34 R CB -0.483 29.812 30.300 -0.008 0.000 0.846 34 R HN 0.478 nan 8.270 nan 0.000 0.431 35 A N 0.257 123.106 122.820 0.048 0.000 2.084 35 A HA -0.130 4.189 4.320 -0.001 0.000 0.221 35 A C 2.100 179.721 177.584 0.062 0.000 1.161 35 A CA 1.735 53.796 52.037 0.040 0.000 0.653 35 A CB -0.533 18.477 19.000 0.018 0.000 0.802 35 A HN 0.538 nan 8.150 nan 0.000 0.457 36 A N -2.284 120.605 122.820 0.115 0.000 2.208 36 A HA 0.418 4.738 4.320 -0.001 0.000 0.209 36 A C 1.745 179.365 177.584 0.060 0.000 1.161 36 A CA 1.264 53.375 52.037 0.124 0.000 0.782 36 A CB -0.584 18.555 19.000 0.232 0.000 0.816 36 A HN 1.794 nan 8.150 nan 0.000 0.477 37 G N -2.298 106.544 108.800 0.070 0.000 2.192 37 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.193 37 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.193 37 G C 0.021 174.910 174.900 -0.018 0.000 0.999 37 G CA -0.191 44.905 45.100 -0.008 0.000 0.659 37 G HN 0.259 nan 8.290 nan 0.000 0.503 38 F N 1.519 121.513 119.950 0.074 0.000 2.450 38 F HA 0.584 5.111 4.527 -0.001 0.000 0.339 38 F C 1.034 176.907 175.800 0.122 0.000 1.146 38 F CA -0.027 58.032 58.000 0.098 0.000 1.267 38 F CB 0.731 39.768 39.000 0.061 0.000 1.178 38 F HN -0.236 nan 8.300 nan 0.000 0.585 39 K N 2.692 123.307 120.400 0.359 0.000 2.123 39 K HA 0.569 4.888 4.320 -0.001 0.000 0.259 39 K C -0.820 175.943 176.600 0.272 0.000 0.960 39 K CA -0.514 55.952 56.287 0.299 0.000 0.872 39 K CB 1.601 34.341 32.500 0.399 0.000 1.079 39 K HN 0.512 nan 8.250 nan 0.000 0.440 40 L N 0.968 122.355 121.223 0.274 0.000 2.329 40 L HA 0.650 4.989 4.340 -0.001 0.000 0.279 40 L C 0.619 177.800 176.870 0.519 0.000 1.014 40 L CA -0.858 54.202 54.840 0.367 0.000 0.814 40 L CB 2.050 44.222 42.059 0.188 0.000 1.257 40 L HN 0.667 nan 8.230 nan 0.000 0.424 41 G N 1.676 110.820 108.800 0.573 0.000 2.605 41 G HA2 0.719 4.679 3.960 -0.001 0.000 0.296 41 G HA3 0.719 4.679 3.960 -0.001 0.000 0.296 41 G C -1.769 173.452 174.900 0.535 0.000 1.304 41 G CA -0.491 44.927 45.100 0.531 0.000 0.941 41 G HN 0.300 nan 8.290 nan 0.000 0.475 42 V N -0.258 119.868 119.914 0.354 0.000 2.808 42 V HA 0.706 4.825 4.120 -0.001 0.000 0.308 42 V C -1.059 175.245 176.094 0.350 0.000 1.099 42 V CA -0.697 61.742 62.300 0.233 0.000 0.920 42 V CB 2.024 33.708 31.823 -0.231 0.000 1.014 42 V HN 0.779 nan 8.190 nan 0.000 0.425 43 V N 4.223 124.349 119.914 0.353 0.000 2.668 43 V HA 0.993 5.112 4.120 -0.001 0.000 0.304 43 V C -0.186 176.051 176.094 0.239 0.000 1.071 43 V CA 0.584 63.096 62.300 0.353 0.000 0.894 43 V CB 1.738 33.767 31.823 0.345 0.000 1.008 43 V HN 1.114 nan 8.190 nan 0.000 0.425 44 G N 3.219 112.121 108.800 0.170 0.000 2.733 44 G HA2 0.514 4.473 3.960 -0.001 0.000 0.297 44 G HA3 0.514 4.473 3.960 -0.001 0.000 0.297 44 G C 0.625 175.563 174.900 0.064 0.000 1.422 44 G CA 0.071 45.238 45.100 0.112 0.000 0.942 44 G HN 1.190 nan 8.290 nan 0.000 0.510 45 G N 0.383 109.202 108.800 0.033 0.000 2.470 45 G HA2 0.087 4.046 3.960 -0.001 0.000 0.220 45 G HA3 0.087 4.046 3.960 -0.001 0.000 0.220 45 G C 1.312 176.207 174.900 -0.009 0.000 1.121 45 G CA 1.330 46.421 45.100 -0.015 0.000 0.766 45 G HN 1.473 nan 8.290 nan 0.000 0.553 46 S N 1.240 116.947 115.700 0.012 0.000 2.558 46 S HA 0.113 4.582 4.470 -0.001 0.000 0.287 46 S C 0.202 174.812 174.600 0.017 0.000 1.321 46 S CA -0.082 58.122 58.200 0.007 0.000 1.048 46 S CB 0.865 64.066 63.200 0.001 0.000 0.844 46 S HN 0.527 nan 8.310 nan 0.000 0.512 47 D N 1.602 122.012 120.400 0.017 0.000 2.313 47 D HA 0.031 4.671 4.640 -0.001 0.000 0.247 47 D C 0.876 177.233 176.300 0.094 0.000 1.094 47 D CA -0.704 53.328 54.000 0.055 0.000 0.925 47 D CB 0.489 41.312 40.800 0.038 0.000 1.188 47 D HN 0.465 nan 8.370 nan 0.000 0.430 48 F N 2.275 122.231 119.950 0.011 0.000 2.082 48 F HA -0.327 4.199 4.527 -0.001 0.000 0.298 48 F C 2.436 178.228 175.800 -0.014 0.000 1.091 48 F CA 2.708 60.718 58.000 0.018 0.000 1.230 48 F CB -0.581 38.464 39.000 0.075 0.000 0.983 48 F HN 0.581 nan 8.300 nan 0.000 0.485 49 A N 0.291 123.152 122.820 0.069 0.000 1.903 49 A HA -0.284 4.035 4.320 -0.001 0.000 0.219 49 A C 2.264 179.770 177.584 -0.131 0.000 1.191 49 A CA 2.264 54.278 52.037 -0.038 0.000 0.638 49 A CB -0.710 18.310 19.000 0.034 0.000 0.823 49 A HN 0.411 nan 8.150 nan 0.000 0.451 50 K N -0.369 119.976 120.400 -0.092 0.000 2.148 50 K HA -0.104 4.216 4.320 -0.001 0.000 0.204 50 K C 2.144 178.658 176.600 -0.142 0.000 1.050 50 K CA 1.418 57.650 56.287 -0.092 0.000 0.942 50 K CB -0.375 32.094 32.500 -0.051 0.000 0.724 50 K HN 0.737 nan 8.250 nan 0.000 0.446 51 Q N 0.666 120.346 119.800 -0.200 0.000 2.083 51 Q HA -0.096 4.243 4.340 -0.001 0.000 0.198 51 Q C 2.190 177.990 176.000 -0.333 0.000 0.969 51 Q CA 1.137 56.792 55.803 -0.248 0.000 0.838 51 Q CB -0.102 28.482 28.738 -0.256 0.000 0.900 51 Q HN 0.237 nan 8.270 nan 0.000 0.436 52 K N 1.395 121.497 120.400 -0.496 0.000 2.032 52 K HA -0.251 4.068 4.320 -0.001 0.000 0.209 52 K C 1.996 178.450 176.600 -0.242 0.000 1.048 52 K CA 1.662 57.680 56.287 -0.449 0.000 0.927 52 K CB -0.024 32.135 32.500 -0.569 0.000 0.712 52 K HN 0.167 nan 8.250 nan 0.000 0.441 53 E N 0.059 120.142 120.200 -0.196 0.000 2.209 53 E HA -0.242 4.108 4.350 -0.001 0.000 0.196 53 E C 1.772 178.305 176.600 -0.110 0.000 0.993 53 E CA 1.294 57.619 56.400 -0.125 0.000 0.819 53 E CB 0.161 29.803 29.700 -0.097 0.000 0.745 53 E HN 0.434 nan 8.360 nan 0.000 0.477 54 Q N -0.931 118.793 119.800 -0.127 0.000 2.373 54 Q HA 0.022 4.362 4.340 -0.001 0.000 0.210 54 Q C 1.495 177.430 176.000 -0.109 0.000 0.913 54 Q CA 0.170 55.907 55.803 -0.110 0.000 0.911 54 Q CB 0.510 29.185 28.738 -0.106 0.000 1.040 54 Q HN 0.254 nan 8.270 nan 0.000 0.521 55 L N -1.057 120.092 121.223 -0.124 0.000 2.513 55 L HA 0.275 4.614 4.340 -0.001 0.000 0.222 55 L C 0.859 177.698 176.870 -0.052 0.000 1.096 55 L CA 0.982 55.777 54.840 -0.076 0.000 0.857 55 L CB 0.254 42.259 42.059 -0.089 0.000 1.026 55 L HN 0.189 nan 8.230 nan 0.000 0.469 56 G N -0.431 108.317 108.800 -0.086 0.000 2.555 56 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.686 56 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.686 56 G C 0.357 175.208 174.900 -0.083 0.000 1.275 56 G CA -0.040 45.019 45.100 -0.069 0.000 0.871 56 G HN 0.036 nan 8.290 nan 0.000 0.603 57 E N -0.119 120.043 120.200 -0.063 0.000 2.160 57 E HA -0.094 4.256 4.350 -0.001 0.000 0.195 57 E C 2.526 179.105 176.600 -0.036 0.000 0.991 57 E CA 2.319 58.686 56.400 -0.053 0.000 0.810 57 E CB -0.131 29.550 29.700 -0.032 0.000 0.742 57 E HN 1.107 nan 8.360 nan 0.000 0.466 58 S N -0.415 115.272 115.700 -0.021 0.000 2.710 58 S HA 0.043 4.512 4.470 -0.001 0.000 0.224 58 S C 1.702 176.321 174.600 0.032 0.000 0.948 58 S CA 0.043 58.243 58.200 0.000 0.000 0.949 58 S CB -0.559 62.639 63.200 -0.004 0.000 0.778 58 S HN 0.440 nan 8.310 nan 0.000 0.498 59 I N 1.165 121.746 120.570 0.017 0.000 2.113 59 I HA -0.271 3.898 4.170 -0.001 0.000 0.242 59 I C 2.038 178.245 176.117 0.149 0.000 1.064 59 I CA 1.822 63.165 61.300 0.073 0.000 1.320 59 I CB -0.146 37.773 38.000 -0.134 0.000 1.028 59 I HN 0.398 nan 8.210 nan 0.000 0.406 60 L N 0.177 121.439 121.223 0.064 0.000 2.131 60 L HA -0.189 4.150 4.340 -0.001 0.000 0.210 60 L C 2.251 179.157 176.870 0.061 0.000 1.092 60 L CA 1.196 56.065 54.840 0.048 0.000 0.759 60 L CB -0.676 41.349 42.059 -0.056 0.000 0.903 60 L HN 0.272 nan 8.230 nan 0.000 0.435 61 E N -0.350 119.875 120.200 0.042 0.000 2.482 61 E HA -0.127 4.222 4.350 -0.001 0.000 0.196 61 E C 1.267 177.873 176.600 0.010 0.000 1.047 61 E CA 0.528 56.938 56.400 0.017 0.000 0.869 61 E CB -0.019 29.682 29.700 0.001 0.000 0.836 61 E HN 0.366 nan 8.360 nan 0.000 0.520 62 D N -1.338 119.095 120.400 0.055 0.000 2.379 62 D HA 0.078 4.717 4.640 -0.001 0.000 0.218 62 D C -0.284 175.859 176.300 -0.262 0.000 1.006 62 D CA 0.356 54.305 54.000 -0.084 0.000 0.893 62 D CB 0.385 41.147 40.800 -0.063 0.000 1.019 62 D HN 0.045 nan 8.370 nan 0.000 0.503 63 F N 0.973 120.922 119.950 -0.001 0.000 2.492 63 F HA 0.276 4.802 4.527 -0.001 0.000 0.327 63 F C 1.515 177.327 175.800 0.021 0.000 1.079 63 F CA -0.978 57.045 58.000 0.039 0.000 0.967 63 F CB 1.514 40.553 39.000 0.065 0.000 1.169 63 F HN -0.315 nan 8.300 nan 0.000 0.472 64 D N 0.835 121.354 120.400 0.198 0.000 2.144 64 D HA -0.146 4.493 4.640 -0.001 0.000 0.200 64 D C -0.463 175.725 176.300 -0.187 0.000 0.978 64 D CA 1.839 55.846 54.000 0.011 0.000 0.833 64 D CB 0.139 40.989 40.800 0.085 0.000 0.961 64 D HN 0.306 nan 8.370 nan 0.000 0.470 65 Y N -0.702 119.658 120.300 0.101 0.000 2.477 65 Y HA 0.392 4.942 4.550 -0.001 0.000 0.347 65 Y C -0.371 175.430 175.900 -0.164 0.000 0.981 65 Y CA -0.951 57.087 58.100 -0.103 0.000 1.033 65 Y CB 2.369 40.663 38.460 -0.277 0.000 1.245 65 Y HN -0.415 nan 8.280 nan 0.000 0.455 66 V N 4.025 123.894 119.914 -0.074 0.000 2.419 66 V HA 0.329 4.448 4.120 -0.001 0.000 0.287 66 V C -1.128 174.938 176.094 -0.046 0.000 1.017 66 V CA -0.970 61.318 62.300 -0.021 0.000 0.844 66 V CB 0.529 32.445 31.823 0.155 0.000 1.011 66 V HN 0.578 nan 8.190 nan 0.000 0.429 67 F N 2.385 122.482 119.950 0.245 0.000 2.334 67 F HA 0.433 4.959 4.527 -0.001 0.000 0.365 67 F C 1.108 176.988 175.800 0.134 0.000 1.124 67 F CA -0.091 58.015 58.000 0.177 0.000 1.166 67 F CB 1.014 40.117 39.000 0.172 0.000 1.355 67 F HN 0.371 nan 8.300 nan 0.000 0.532 68 S N 1.962 117.824 115.700 0.270 0.000 2.586 68 S HA 0.170 4.639 4.470 -0.001 0.000 0.274 68 S C 0.181 174.831 174.600 0.084 0.000 1.281 68 S CA -0.782 57.529 58.200 0.186 0.000 1.035 68 S CB 0.575 63.925 63.200 0.250 0.000 0.962 68 S HN 0.693 nan 8.310 nan 0.000 0.512 69 E N 2.072 122.289 120.200 0.029 0.000 2.210 69 E HA -0.253 4.096 4.350 -0.001 0.000 0.201 69 E C -0.414 176.123 176.600 -0.105 0.000 1.339 69 E CA 0.070 56.432 56.400 -0.062 0.000 0.699 69 E CB -1.617 28.012 29.700 -0.117 0.000 1.126 69 E HN 0.678 nan 8.360 nan 0.000 0.355 70 N N -1.777 116.910 118.700 -0.021 0.000 2.708 70 N HA -0.284 4.456 4.740 -0.001 0.000 0.251 70 N C 0.822 176.366 175.510 0.056 0.000 1.123 70 N CA 2.187 55.230 53.050 -0.012 0.000 0.739 70 N CB -1.449 36.971 38.487 -0.112 0.000 1.113 70 N HN 0.913 nan 8.380 nan 0.000 0.561 71 G N -1.674 107.223 108.800 0.162 0.000 2.231 71 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.206 71 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.206 71 G C 0.891 175.971 174.900 0.300 0.000 0.996 71 G CA 0.263 45.585 45.100 0.369 0.000 0.645 71 G HN 0.334 nan 8.290 nan 0.000 0.498 72 L N -0.182 120.964 121.223 -0.128 0.000 2.131 72 L HA 0.273 4.612 4.340 -0.001 0.000 0.210 72 L C 1.438 178.181 176.870 -0.211 0.000 1.092 72 L CA 0.914 55.571 54.840 -0.306 0.000 0.759 72 L CB -0.037 41.649 42.059 -0.622 0.000 0.903 72 L HN 0.327 nan 8.230 nan 0.000 0.435 73 L N 0.338 121.466 121.223 -0.157 0.000 2.313 73 L HA 0.681 5.021 4.340 -0.001 0.000 0.283 73 L C -0.575 176.181 176.870 -0.189 0.000 1.013 73 L CA -0.406 54.296 54.840 -0.230 0.000 0.816 73 L CB 1.495 43.451 42.059 -0.172 0.000 1.236 73 L HN -0.094 nan 8.230 nan 0.000 0.419 74 A N 4.182 126.742 122.820 -0.433 0.000 2.398 74 A HA 0.672 4.992 4.320 -0.001 0.000 0.301 74 A C -1.903 175.395 177.584 -0.478 0.000 1.041 74 A CA -0.349 51.449 52.037 -0.399 0.000 0.711 74 A CB 0.934 19.538 19.000 -0.660 0.000 1.240 74 A HN 0.608 nan 8.150 nan 0.000 0.420 75 Y N 1.115 121.451 120.300 0.060 0.000 2.409 75 Y HA 0.683 5.232 4.550 -0.001 0.000 0.339 75 Y C 0.372 176.391 175.900 0.198 0.000 1.033 75 Y CA -0.349 57.854 58.100 0.171 0.000 1.094 75 Y CB 2.173 40.650 38.460 0.029 0.000 1.210 75 Y HN 0.691 nan 8.280 nan 0.000 0.456 76 K N 1.900 122.404 120.400 0.172 0.000 2.501 76 K HA 0.244 4.564 4.320 -0.001 0.000 0.252 76 K C -1.273 175.195 176.600 -0.221 0.000 0.934 76 K CA -0.584 55.509 56.287 -0.324 0.000 0.797 76 K CB 1.330 33.327 32.500 -0.840 0.000 1.270 76 K HN 0.761 nan 8.250 nan 0.000 0.431 77 D N 2.843 123.084 120.400 -0.264 0.000 2.702 77 D HA -0.197 4.442 4.640 -0.001 0.000 0.233 77 D C 0.557 176.829 176.300 -0.047 0.000 1.164 77 D CA 1.905 55.821 54.000 -0.140 0.000 0.638 77 D CB -1.354 39.360 40.800 -0.143 0.000 1.041 77 D HN 1.084 nan 8.370 nan 0.000 0.422 78 G N -0.229 108.571 108.800 0.000 0.000 2.198 78 G HA2 -0.361 3.599 3.960 -0.001 0.000 0.260 78 G HA3 -0.361 3.599 3.960 -0.001 0.000 0.260 78 G C 0.173 175.136 174.900 0.105 0.000 1.025 78 G CA 0.694 45.812 45.100 0.030 0.000 0.769 78 G HN 0.634 nan 8.290 nan 0.000 0.507 79 K N 0.221 120.740 120.400 0.198 0.000 2.652 79 K HA 0.378 4.697 4.320 -0.001 0.000 0.249 79 K C 0.137 176.884 176.600 0.246 0.000 0.986 79 K CA -0.715 55.687 56.287 0.192 0.000 0.867 79 K CB 0.968 33.511 32.500 0.071 0.000 1.201 79 K HN 0.302 nan 8.250 nan 0.000 0.450 80 E N 4.344 124.631 120.200 0.144 0.000 2.558 80 E HA -0.087 4.263 4.350 -0.001 0.000 0.255 80 E C -0.323 176.276 176.600 -0.002 0.000 0.968 80 E CA 0.327 56.568 56.400 -0.264 0.000 0.939 80 E CB 0.277 29.702 29.700 -0.458 0.000 0.921 80 E HN 0.595 nan 8.360 nan 0.000 0.477 81 F N 2.518 122.337 119.950 -0.219 0.000 2.856 81 F HA 0.381 4.908 4.527 -0.001 0.000 0.338 81 F C -0.483 175.282 175.800 -0.057 0.000 1.100 81 F CA -0.790 57.147 58.000 -0.105 0.000 1.150 81 F CB 0.436 39.403 39.000 -0.056 0.000 1.101 81 F HN 0.443 nan 8.300 nan 0.000 0.548 82 H N 1.054 119.651 119.070 -0.789 0.000 3.086 82 H HA 0.597 5.152 4.556 -0.001 0.000 0.353 82 H C -1.600 173.442 175.328 -0.476 0.000 1.134 82 H CA -0.966 54.693 56.048 -0.650 0.000 1.248 82 H CB 1.564 30.709 29.762 -1.029 0.000 1.878 82 H HN 0.226 nan 8.280 nan 0.000 0.527 83 R N 4.545 124.558 120.500 -0.812 0.000 2.531 83 R HA 0.311 4.651 4.340 -0.001 0.000 0.293 83 R C -1.475 174.453 176.300 -0.620 0.000 1.124 83 R CA -0.471 55.259 56.100 -0.618 0.000 0.945 83 R CB 0.935 31.010 30.300 -0.374 0.000 1.195 83 R HN 0.840 nan 8.270 nan 0.000 0.433 84 N N 0.951 119.307 118.700 -0.575 0.000 2.362 84 N HA 0.440 5.179 4.740 -0.001 0.000 0.299 84 N C -1.231 174.125 175.510 -0.257 0.000 1.170 84 N CA -0.424 52.426 53.050 -0.333 0.000 0.825 84 N CB 1.804 40.147 38.487 -0.240 0.000 1.299 84 N HN 0.552 nan 8.380 nan 0.000 0.502 85 S N 1.453 117.110 115.700 -0.073 0.000 2.599 85 S HA 0.264 4.733 4.470 -0.001 0.000 0.287 85 S C 0.588 175.325 174.600 0.228 0.000 1.105 85 S CA -0.710 57.490 58.200 0.000 0.000 0.899 85 S CB 1.539 64.735 63.200 -0.007 0.000 1.100 85 S HN 0.493 nan 8.310 nan 0.000 0.482 86 L N 1.721 123.038 121.223 0.157 0.000 2.042 86 L HA 0.060 4.400 4.340 -0.001 0.000 0.210 86 L C 2.181 179.089 176.870 0.063 0.000 1.076 86 L CA 1.703 56.572 54.840 0.050 0.000 0.749 86 L CB -0.815 41.053 42.059 -0.319 0.000 0.893 86 L HN 0.897 nan 8.230 nan 0.000 0.432 87 L N -1.146 120.163 121.223 0.144 0.000 2.056 87 L HA -0.230 4.109 4.340 -0.001 0.000 0.207 87 L C 2.687 179.609 176.870 0.087 0.000 1.078 87 L CA 1.292 56.234 54.840 0.170 0.000 0.749 87 L CB -0.162 42.025 42.059 0.214 0.000 0.901 87 L HN 0.255 nan 8.230 nan 0.000 0.433 88 R N -0.748 119.807 120.500 0.091 0.000 2.115 88 R HA -0.044 4.295 4.340 -0.001 0.000 0.226 88 R C 2.215 178.567 176.300 0.087 0.000 1.100 88 R CA 1.021 57.165 56.100 0.074 0.000 0.980 88 R CB -0.345 29.993 30.300 0.064 0.000 0.875 88 R HN 0.405 nan 8.270 nan 0.000 0.445 89 A N 1.085 123.982 122.820 0.128 0.000 1.826 89 A HA -0.079 4.240 4.320 -0.001 0.000 0.214 89 A C 2.093 179.659 177.584 -0.030 0.000 1.212 89 A CA 0.980 53.073 52.037 0.092 0.000 0.605 89 A CB -0.660 18.394 19.000 0.089 0.000 0.861 89 A HN 0.149 nan 8.150 nan 0.000 0.447 90 L N -1.141 120.029 121.223 -0.089 0.000 2.005 90 L HA 0.172 4.511 4.340 -0.001 0.000 0.207 90 L C 1.375 178.179 176.870 -0.111 0.000 1.072 90 L CA 0.921 55.667 54.840 -0.156 0.000 0.744 90 L CB -0.752 41.203 42.059 -0.174 0.000 0.895 90 L HN 0.759 nan 8.230 nan 0.000 0.433 91 G N -0.815 107.958 108.800 -0.045 0.000 2.692 91 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.686 91 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.686 91 G C -0.001 174.880 174.900 -0.032 0.000 1.243 91 G CA -0.023 45.058 45.100 -0.030 0.000 0.782 91 G HN 0.197 nan 8.290 nan 0.000 0.625 92 N N 0.097 118.785 118.700 -0.020 0.000 2.060 92 N HA -0.146 4.593 4.740 -0.001 0.000 0.195 92 N C 1.999 177.499 175.510 -0.017 0.000 1.028 92 N CA 2.676 55.711 53.050 -0.025 0.000 0.861 92 N CB -0.121 38.350 38.487 -0.026 0.000 1.029 92 N HN 0.740 nan 8.380 nan 0.000 0.428 93 E N 0.134 120.326 120.200 -0.014 0.000 2.021 93 E HA -0.221 4.128 4.350 -0.001 0.000 0.200 93 E C 1.921 178.522 176.600 0.003 0.000 1.015 93 E CA 1.315 57.717 56.400 0.003 0.000 0.824 93 E CB -0.144 29.561 29.700 0.009 0.000 0.762 93 E HN 0.388 nan 8.360 nan 0.000 0.454 94 K N 0.335 120.694 120.400 -0.069 0.000 2.152 94 K HA -0.151 4.168 4.320 -0.001 0.000 0.206 94 K C 2.143 178.694 176.600 -0.082 0.000 1.048 94 K CA 0.998 57.167 56.287 -0.197 0.000 0.933 94 K CB -0.058 32.089 32.500 -0.588 0.000 0.721 94 K HN 0.009 nan 8.250 nan 0.000 0.447 95 V N 0.928 120.846 119.914 0.007 0.000 2.270 95 V HA -0.222 3.898 4.120 -0.001 0.000 0.245 95 V C 2.329 178.518 176.094 0.158 0.000 1.043 95 V CA 1.892 64.303 62.300 0.185 0.000 1.014 95 V CB -0.401 31.523 31.823 0.168 0.000 0.645 95 V HN 0.278 nan 8.190 nan 0.000 0.447 96 V N -0.255 119.699 119.914 0.067 0.000 2.407 96 V HA -0.145 3.974 4.120 -0.001 0.000 0.248 96 V C 2.455 178.584 176.094 0.057 0.000 1.055 96 V CA 1.996 64.324 62.300 0.047 0.000 1.049 96 V CB -1.190 30.642 31.823 0.014 0.000 0.662 96 V HN 0.381 nan 8.190 nan 0.000 0.455 97 A N 0.130 122.996 122.820 0.077 0.000 1.883 97 A HA -0.175 4.144 4.320 -0.001 0.000 0.217 97 A C 2.131 179.730 177.584 0.025 0.000 1.186 97 A CA 2.175 54.271 52.037 0.098 0.000 0.624 97 A CB -1.039 18.059 19.000 0.162 0.000 0.822 97 A HN 0.715 nan 8.150 nan 0.000 0.444 98 F N 0.343 120.136 119.950 -0.262 0.000 2.102 98 F HA -0.140 4.387 4.527 -0.002 0.000 0.298 98 F C 2.335 178.018 175.800 -0.194 0.000 1.105 98 F CA 1.889 59.630 58.000 -0.433 0.000 1.239 98 F CB -0.311 38.366 39.000 -0.540 0.000 0.991 98 F HN 0.035 nan 8.300 nan 0.000 0.474 99 V N 0.670 120.577 119.914 -0.011 0.000 2.261 99 V HA -0.331 3.788 4.120 -0.001 0.000 0.246 99 V C 2.401 178.442 176.094 -0.089 0.000 1.047 99 V CA 2.287 64.578 62.300 -0.015 0.000 1.015 99 V CB -0.610 31.285 31.823 0.121 0.000 0.642 99 V HN 0.269 nan 8.190 nan 0.000 0.446 100 K N -0.161 120.195 120.400 -0.074 0.000 2.074 100 K HA -0.290 4.029 4.320 -0.001 0.000 0.209 100 K C 2.233 178.687 176.600 -0.242 0.000 1.048 100 K CA 1.935 58.124 56.287 -0.164 0.000 0.926 100 K CB -0.215 32.228 32.500 -0.096 0.000 0.713 100 K HN 0.219 nan 8.250 nan 0.000 0.444 101 K N 1.026 121.372 120.400 -0.090 0.000 2.062 101 K HA -0.042 4.277 4.320 -0.001 0.000 0.205 101 K C 1.912 178.455 176.600 -0.095 0.000 1.051 101 K CA 1.274 57.553 56.287 -0.013 0.000 0.941 101 K CB -0.514 32.060 32.500 0.124 0.000 0.719 101 K HN 0.118 nan 8.250 nan 0.000 0.440 102 C N 0.687 119.859 119.300 -0.213 0.000 2.385 102 C HA -0.126 4.333 4.460 -0.001 0.000 0.275 102 C C 2.491 177.420 174.990 -0.103 0.000 1.207 102 C CA 1.035 59.946 59.018 -0.177 0.000 1.760 102 C CB -1.108 26.506 27.740 -0.211 0.000 2.051 102 C HN 0.486 nan 8.230 nan 0.000 0.467 103 L N -0.778 120.363 121.223 -0.136 0.000 2.083 103 L HA -0.177 4.162 4.340 -0.001 0.000 0.209 103 L C 2.430 179.229 176.870 -0.119 0.000 1.083 103 L CA 1.690 56.439 54.840 -0.152 0.000 0.752 103 L CB -0.901 41.045 42.059 -0.188 0.000 0.899 103 L HN 0.561 nan 8.230 nan 0.000 0.433 104 H N -0.923 118.103 119.070 -0.074 0.000 2.261 104 H HA -0.173 4.382 4.556 -0.001 0.000 0.301 104 H C 2.177 177.461 175.328 -0.073 0.000 1.067 104 H CA 0.882 56.889 56.048 -0.069 0.000 1.297 104 H CB 0.086 29.816 29.762 -0.054 0.000 1.377 104 H HN 0.028 nan 8.280 nan 0.000 0.492 105 L N 0.696 121.963 121.223 0.074 0.000 2.030 105 L HA -0.272 4.068 4.340 -0.001 0.000 0.222 105 L C 2.375 179.247 176.870 0.003 0.000 1.082 105 L CA 1.681 56.533 54.840 0.019 0.000 0.785 105 L CB -0.966 41.098 42.059 0.008 0.000 0.895 105 L HN 0.369 nan 8.230 nan 0.000 0.439 106 I N -1.266 119.289 120.570 -0.025 0.000 2.202 106 I HA -0.263 3.906 4.170 -0.001 0.000 0.242 106 I C 2.487 178.532 176.117 -0.119 0.000 1.091 106 I CA 1.166 62.427 61.300 -0.066 0.000 1.368 106 I CB -0.490 37.437 38.000 -0.122 0.000 1.058 106 I HN 0.240 nan 8.210 nan 0.000 0.410 107 A N -0.060 122.678 122.820 -0.137 0.000 2.076 107 A HA -0.231 4.088 4.320 -0.001 0.000 0.220 107 A C 1.663 179.212 177.584 -0.057 0.000 1.160 107 A CA 1.973 53.938 52.037 -0.119 0.000 0.653 107 A CB -0.456 18.502 19.000 -0.070 0.000 0.801 107 A HN 0.372 nan 8.150 nan 0.000 0.455 108 D N -0.782 119.599 120.400 -0.031 0.000 2.349 108 D HA 0.218 4.857 4.640 -0.001 0.000 0.214 108 D C 0.252 176.546 176.300 -0.009 0.000 1.063 108 D CA -0.033 53.955 54.000 -0.020 0.000 0.847 108 D CB 0.028 40.816 40.800 -0.020 0.000 0.933 108 D HN 0.383 nan 8.370 nan 0.000 0.513 109 L N 0.835 122.057 121.223 -0.001 0.000 2.439 109 L HA 0.071 4.410 4.340 -0.001 0.000 0.269 109 L C 1.072 177.955 176.870 0.022 0.000 1.179 109 L CA 0.024 54.878 54.840 0.023 0.000 0.828 109 L CB 0.637 42.727 42.059 0.053 0.000 1.106 109 L HN -0.247 nan 8.230 nan 0.000 0.467 110 D N 2.584 123.000 120.400 0.026 0.000 2.706 110 D HA 0.166 4.805 4.640 -0.001 0.000 0.236 110 D C 0.252 176.577 176.300 0.041 0.000 1.231 110 D CA -0.304 53.710 54.000 0.024 0.000 0.828 110 D CB -0.095 40.712 40.800 0.012 0.000 1.015 110 D HN 0.352 nan 8.370 nan 0.000 0.484 111 I N -2.830 117.780 120.570 0.068 0.000 2.886 111 I HA 0.403 4.572 4.170 -0.001 0.000 0.299 111 I C -1.448 174.722 176.117 0.088 0.000 1.044 111 I CA -1.409 59.950 61.300 0.099 0.000 1.310 111 I CB 0.891 38.999 38.000 0.180 0.000 1.441 111 I HN -0.272 nan 8.210 nan 0.000 0.578 112 P HA 0.118 nan 4.420 nan 0.000 0.220 112 P C -0.039 177.311 177.300 0.083 0.000 1.154 112 P CA 0.459 63.604 63.100 0.076 0.000 0.837 112 P CB 0.184 31.925 31.700 0.067 0.000 0.815 113 V N 1.210 121.190 119.914 0.109 0.000 2.357 113 V HA 0.369 4.488 4.120 -0.001 0.000 0.284 113 V C -0.262 175.889 176.094 0.095 0.000 1.018 113 V CA -0.462 61.892 62.300 0.091 0.000 0.841 113 V CB 1.255 33.129 31.823 0.085 0.000 0.991 113 V HN 0.009 nan 8.190 nan 0.000 0.437 114 Q N 3.851 123.716 119.800 0.109 0.000 2.372 114 Q HA 0.617 4.956 4.340 -0.001 0.000 0.273 114 Q C -0.367 175.734 176.000 0.168 0.000 1.078 114 Q CA -0.867 55.054 55.803 0.197 0.000 0.806 114 Q CB 3.374 32.268 28.738 0.261 0.000 1.332 114 Q HN 0.599 nan 8.270 nan 0.000 0.435 115 R N 0.333 120.879 120.500 0.076 0.000 2.076 115 R HA 0.577 4.916 4.340 -0.001 0.000 0.125 115 R C 0.223 176.450 176.300 -0.121 0.000 1.907 115 R CA 0.192 56.267 56.100 -0.043 0.000 1.623 115 R CB -0.162 30.056 30.300 -0.137 0.000 1.357 115 R HN 0.705 nan 8.270 nan 0.000 0.476 116 G N -0.793 107.714 108.800 -0.488 0.000 2.727 116 G HA2 0.386 4.345 3.960 -0.001 0.000 0.289 116 G HA3 0.386 4.345 3.960 -0.001 0.000 0.289 116 G C -1.253 173.168 174.900 -0.798 0.000 1.418 116 G CA -0.201 44.592 45.100 -0.512 0.000 0.818 116 G HN 0.175 nan 8.290 nan 0.000 0.486 117 T N 0.287 114.592 114.554 -0.415 0.000 3.177 117 T HA -0.207 4.142 4.350 -0.001 0.000 0.439 117 T C 0.563 175.045 174.700 -0.362 0.000 0.771 117 T CA 1.388 63.337 62.100 -0.252 0.000 2.254 117 T CB -1.273 67.497 68.868 -0.163 0.000 1.667 117 T HN 0.511 nan 8.240 nan 0.000 0.619 118 F N -0.437 119.498 119.950 -0.025 0.000 2.446 118 F HA 0.319 4.845 4.527 -0.001 0.000 0.292 118 F C 1.369 177.148 175.800 -0.034 0.000 1.096 118 F CA -0.056 57.916 58.000 -0.047 0.000 1.438 118 F CB 0.700 39.674 39.000 -0.042 0.000 1.107 118 F HN 0.309 nan 8.300 nan 0.000 0.546 119 V N 0.775 120.811 119.914 0.203 0.000 2.447 119 V HA 0.269 4.388 4.120 -0.001 0.000 0.292 119 V C -0.866 175.347 176.094 0.198 0.000 1.021 119 V CA -0.885 61.525 62.300 0.183 0.000 0.850 119 V CB 1.634 33.572 31.823 0.191 0.000 1.005 119 V HN 0.072 nan 8.190 nan 0.000 0.426 120 E N 4.471 124.786 120.200 0.193 0.000 2.114 120 E HA 0.440 4.790 4.350 -0.001 0.000 0.266 120 E C -1.359 175.375 176.600 0.224 0.000 0.896 120 E CA -0.630 55.872 56.400 0.170 0.000 0.750 120 E CB 1.162 30.911 29.700 0.081 0.000 1.121 120 E HN 0.515 nan 8.360 nan 0.000 0.413 121 F N 5.381 125.381 119.950 0.083 0.000 2.411 121 F HA 0.440 4.966 4.527 -0.001 0.000 0.355 121 F C -0.452 175.310 175.800 -0.064 0.000 1.117 121 F CA -0.298 57.695 58.000 -0.012 0.000 1.139 121 F CB 0.413 39.420 39.000 0.011 0.000 1.120 121 F HN 0.402 nan 8.300 nan 0.000 0.493 122 R N 4.395 124.471 120.500 -0.708 0.000 2.888 122 R HA 0.202 4.541 4.340 -0.001 0.000 0.266 122 R C 0.766 176.649 176.300 -0.695 0.000 1.020 122 R CA -0.922 54.882 56.100 -0.494 0.000 0.963 122 R CB 1.387 31.542 30.300 -0.241 0.000 1.197 122 R HN 0.771 nan 8.270 nan 0.000 0.481 123 N N 0.186 118.652 118.700 -0.391 0.000 2.096 123 N HA -0.196 4.544 4.740 -0.001 0.000 0.195 123 N C 1.105 176.434 175.510 -0.302 0.000 1.017 123 N CA 1.827 54.689 53.050 -0.314 0.000 0.870 123 N CB 0.014 38.394 38.487 -0.179 0.000 1.024 123 N HN 0.701 nan 8.380 nan 0.000 0.434 124 G N -0.808 107.845 108.800 -0.245 0.000 3.695 124 G HA2 0.376 4.335 3.960 -0.001 0.000 0.277 124 G HA3 0.376 4.335 3.960 -0.001 0.000 0.277 124 G C -0.474 174.418 174.900 -0.014 0.000 1.001 124 G CA -0.236 44.829 45.100 -0.059 0.000 0.837 124 G HN 0.313 nan 8.290 nan 0.000 0.492 125 M N -1.996 117.472 119.600 -0.221 0.000 2.605 125 M HA 0.535 5.015 4.480 -0.001 0.000 0.281 125 M C -1.881 174.262 176.300 -0.261 0.000 1.166 125 M CA -0.855 54.380 55.300 -0.109 0.000 0.875 125 M CB 1.087 33.732 32.600 0.075 0.000 1.732 125 M HN -0.187 nan 8.290 nan 0.000 0.504 126 F N 1.932 121.888 119.950 0.011 0.000 2.410 126 F HA 0.431 4.957 4.527 -0.001 0.000 0.348 126 F C 0.638 176.505 175.800 0.112 0.000 1.106 126 F CA 0.012 58.062 58.000 0.084 0.000 1.163 126 F CB 0.785 39.893 39.000 0.179 0.000 1.129 126 F HN 0.632 nan 8.300 nan 0.000 0.516 127 N N 3.271 122.114 118.700 0.239 0.000 2.417 127 N HA 0.451 5.191 4.740 -0.001 0.000 0.274 127 N C -1.814 173.733 175.510 0.062 0.000 0.987 127 N CA -0.193 52.939 53.050 0.137 0.000 0.912 127 N CB 1.582 40.115 38.487 0.076 0.000 1.177 127 N HN 0.357 nan 8.380 nan 0.000 0.490 128 V N 1.962 121.791 119.914 -0.142 0.000 2.487 128 V HA 0.431 4.550 4.120 -0.001 0.000 0.298 128 V C -0.226 175.613 176.094 -0.426 0.000 1.028 128 V CA -0.688 61.418 62.300 -0.323 0.000 0.860 128 V CB 1.457 32.926 31.823 -0.590 0.000 0.991 128 V HN 0.694 nan 8.190 nan 0.000 0.427 129 S N 5.469 121.054 115.700 -0.192 0.000 2.647 129 S HA 0.582 5.051 4.470 -0.001 0.000 0.300 129 S C -2.094 172.496 174.600 -0.016 0.000 1.129 129 S CA -1.363 56.748 58.200 -0.148 0.000 1.029 129 S CB 2.322 65.420 63.200 -0.171 0.000 1.007 129 S HN 0.488 nan 8.310 nan 0.000 0.484 130 P HA 0.034 nan 4.420 nan 0.000 0.215 130 P C 1.510 178.864 177.300 0.090 0.000 1.157 130 P CA 0.525 63.683 63.100 0.097 0.000 0.859 130 P CB 0.064 31.879 31.700 0.192 0.000 0.786 131 I N -1.632 118.763 120.570 -0.291 0.000 2.315 131 I HA 0.059 4.228 4.170 -0.001 0.000 0.248 131 I C 0.539 176.524 176.117 -0.219 0.000 1.117 131 I CA 1.275 62.405 61.300 -0.282 0.000 1.404 131 I CB -0.665 36.925 38.000 -0.682 0.000 1.071 131 I HN 0.091 nan 8.210 nan 0.000 0.419 132 G N 1.202 109.795 108.800 -0.345 0.000 2.895 132 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.686 132 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.686 132 G C 0.369 174.997 174.900 -0.453 0.000 1.108 132 G CA -0.098 44.595 45.100 -0.679 0.000 0.761 132 G HN 0.573 nan 8.290 nan 0.000 0.611 133 R N 0.872 121.166 120.500 -0.343 0.000 2.319 133 R HA 0.071 4.410 4.340 -0.001 0.000 0.204 133 R C 0.465 176.657 176.300 -0.180 0.000 0.954 133 R CA 0.255 56.229 56.100 -0.211 0.000 1.066 133 R CB 0.065 30.285 30.300 -0.133 0.000 0.991 133 R HN 0.295 nan 8.270 nan 0.000 0.486 134 N N 1.733 120.294 118.700 -0.231 0.000 2.410 134 N HA 0.027 4.767 4.740 -0.001 0.000 0.231 134 N C -0.100 175.333 175.510 -0.128 0.000 1.172 134 N CA 0.096 53.050 53.050 -0.160 0.000 0.849 134 N CB 0.249 38.636 38.487 -0.166 0.000 1.116 134 N HN 0.423 nan 8.380 nan 0.000 0.485 135 C N -1.081 118.145 119.300 -0.122 0.000 2.470 135 C HA 0.752 5.211 4.460 -0.001 0.000 0.341 135 C C 1.153 176.113 174.990 -0.050 0.000 1.190 135 C CA -1.185 57.780 59.018 -0.087 0.000 1.904 135 C CB 0.835 28.511 27.740 -0.107 0.000 2.354 135 C HN 0.354 nan 8.230 nan 0.000 0.509 136 S N 0.987 116.670 115.700 -0.027 0.000 2.600 136 S HA 0.174 4.643 4.470 -0.001 0.000 0.265 136 S C 0.899 175.498 174.600 -0.000 0.000 1.325 136 S CA 0.371 58.565 58.200 -0.011 0.000 1.002 136 S CB 0.769 63.968 63.200 -0.002 0.000 0.921 136 S HN 0.988 nan 8.310 nan 0.000 0.554 137 Q N 0.500 120.303 119.800 0.006 0.000 2.061 137 Q HA -0.186 4.153 4.340 -0.001 0.000 0.204 137 Q C 2.268 178.285 176.000 0.029 0.000 0.984 137 Q CA 2.203 58.017 55.803 0.017 0.000 0.846 137 Q CB -0.614 28.134 28.738 0.016 0.000 0.902 137 Q HN 0.878 nan 8.270 nan 0.000 0.421 138 Q N -0.206 119.609 119.800 0.026 0.000 2.061 138 Q HA -0.224 4.115 4.340 -0.001 0.000 0.204 138 Q C 1.863 177.892 176.000 0.048 0.000 0.984 138 Q CA 1.891 57.714 55.803 0.034 0.000 0.846 138 Q CB -0.055 28.699 28.738 0.026 0.000 0.902 138 Q HN 0.557 nan 8.270 nan 0.000 0.421 139 E N -0.319 119.907 120.200 0.043 0.000 2.204 139 E HA -0.179 4.170 4.350 -0.001 0.000 0.195 139 E C 2.067 178.725 176.600 0.096 0.000 0.990 139 E CA 0.579 57.016 56.400 0.061 0.000 0.821 139 E CB 0.046 29.763 29.700 0.029 0.000 0.750 139 E HN 0.256 nan 8.360 nan 0.000 0.477 140 R N 0.750 121.295 120.500 0.074 0.000 2.083 140 R HA -0.156 4.183 4.340 -0.001 0.000 0.237 140 R C 1.709 178.111 176.300 0.171 0.000 1.137 140 R CA 1.712 57.880 56.100 0.113 0.000 0.951 140 R CB -0.119 30.222 30.300 0.069 0.000 0.851 140 R HN 0.163 nan 8.270 nan 0.000 0.434 141 D N 0.131 120.598 120.400 0.112 0.000 2.123 141 D HA -0.103 4.537 4.640 -0.001 0.000 0.200 141 D C 1.711 178.064 176.300 0.088 0.000 0.976 141 D CA 0.997 55.052 54.000 0.091 0.000 0.831 141 D CB -0.209 40.626 40.800 0.059 0.000 0.974 141 D HN 0.286 nan 8.370 nan 0.000 0.469 142 E N 0.036 120.293 120.200 0.096 0.000 2.049 142 E HA -0.189 4.160 4.350 -0.001 0.000 0.198 142 E C 1.858 178.519 176.600 0.101 0.000 1.007 142 E CA 0.883 57.334 56.400 0.085 0.000 0.809 142 E CB -0.276 29.480 29.700 0.094 0.000 0.749 142 E HN 0.284 nan 8.360 nan 0.000 0.450 143 F N 1.722 121.687 119.950 0.025 0.000 2.146 143 F HA -0.134 4.393 4.527 -0.001 0.000 0.298 143 F C 2.297 178.119 175.800 0.037 0.000 1.096 143 F CA 1.604 59.623 58.000 0.032 0.000 1.275 143 F CB 0.005 39.028 39.000 0.039 0.000 1.008 143 F HN -0.065 nan 8.300 nan 0.000 0.480 144 E N 0.244 120.497 120.200 0.088 0.000 2.130 144 E HA -0.272 4.078 4.350 -0.001 0.000 0.196 144 E C 1.750 178.277 176.600 -0.123 0.000 0.998 144 E CA 1.686 58.078 56.400 -0.012 0.000 0.806 144 E CB -0.241 29.514 29.700 0.092 0.000 0.738 144 E HN 0.490 nan 8.360 nan 0.000 0.459 145 N N 0.356 119.003 118.700 -0.089 0.000 2.300 145 N HA -0.121 4.618 4.740 -0.001 0.000 0.179 145 N C 1.862 177.284 175.510 -0.147 0.000 1.016 145 N CA 0.518 53.517 53.050 -0.085 0.000 0.876 145 N CB -0.198 38.267 38.487 -0.037 0.000 0.979 145 N HN 0.179 nan 8.380 nan 0.000 0.432 146 L N 2.120 123.212 121.223 -0.219 0.000 1.976 146 L HA -0.146 4.193 4.340 -0.001 0.000 0.209 146 L C 1.953 178.630 176.870 -0.322 0.000 1.071 146 L CA 1.817 56.510 54.840 -0.244 0.000 0.746 146 L CB -0.971 40.948 42.059 -0.234 0.000 0.890 146 L HN 0.003 nan 8.230 nan 0.000 0.432 147 D N -0.375 119.707 120.400 -0.531 0.000 2.133 147 D HA -0.251 4.388 4.640 -0.001 0.000 0.192 147 D C 2.153 178.342 176.300 -0.185 0.000 1.001 147 D CA 1.524 55.278 54.000 -0.410 0.000 0.844 147 D CB 0.010 40.516 40.800 -0.490 0.000 0.944 147 D HN 0.316 nan 8.370 nan 0.000 0.447 148 K N -0.228 120.096 120.400 -0.127 0.000 2.160 148 K HA -0.199 4.120 4.320 -0.001 0.000 0.206 148 K C 2.126 178.695 176.600 -0.051 0.000 1.047 148 K CA 1.324 57.604 56.287 -0.012 0.000 0.930 148 K CB -0.082 32.410 32.500 -0.013 0.000 0.720 148 K HN 0.234 nan 8.250 nan 0.000 0.450 149 E N 0.286 120.378 120.200 -0.180 0.000 2.170 149 E HA -0.048 4.301 4.350 -0.001 0.000 0.191 149 E C 1.651 177.935 176.600 -0.527 0.000 0.981 149 E CA 0.781 57.041 56.400 -0.235 0.000 0.830 149 E CB 0.351 29.960 29.700 -0.151 0.000 0.775 149 E HN 0.109 nan 8.360 nan 0.000 0.470 150 R N -1.185 118.978 120.500 -0.562 0.000 2.344 150 R HA 0.138 4.477 4.340 -0.001 0.000 0.209 150 R C -0.435 175.542 176.300 -0.537 0.000 0.886 150 R CA 0.395 56.178 56.100 -0.527 0.000 1.040 150 R CB 0.489 30.648 30.300 -0.235 0.000 1.114 150 R HN 0.195 nan 8.270 nan 0.000 0.547 151 H N -0.437 118.603 119.070 -0.050 0.000 2.750 151 H HA -0.149 4.406 4.556 -0.001 0.000 0.327 151 H C 0.707 176.034 175.328 -0.002 0.000 1.199 151 H CA 0.868 56.898 56.048 -0.031 0.000 1.149 151 H CB -2.219 27.524 29.762 -0.033 0.000 1.543 151 H HN 0.269 nan 8.280 nan 0.000 0.427 152 I N -0.022 120.590 120.570 0.071 0.000 2.286 152 I HA -0.178 3.991 4.170 -0.001 0.000 0.245 152 I C 2.711 178.951 176.117 0.205 0.000 1.104 152 I CA 1.018 62.395 61.300 0.128 0.000 1.397 152 I CB -0.162 37.939 38.000 0.168 0.000 1.072 152 I HN 0.221 nan 8.210 nan 0.000 0.417 153 R N 0.688 121.344 120.500 0.260 0.000 2.081 153 R HA -0.159 4.180 4.340 -0.001 0.000 0.235 153 R C 2.152 178.466 176.300 0.024 0.000 1.131 153 R CA 1.387 57.672 56.100 0.309 0.000 0.960 153 R CB -0.327 30.219 30.300 0.409 0.000 0.856 153 R HN 0.465 nan 8.270 nan 0.000 0.436 154 E N 0.637 120.856 120.200 0.031 0.000 2.077 154 E HA -0.201 4.148 4.350 -0.001 0.000 0.193 154 E C 1.921 178.465 176.600 -0.093 0.000 0.989 154 E CA 1.252 57.616 56.400 -0.060 0.000 0.800 154 E CB 0.041 29.729 29.700 -0.020 0.000 0.746 154 E HN 0.311 nan 8.360 nan 0.000 0.452 155 K N 0.656 121.047 120.400 -0.016 0.000 2.001 155 K HA -0.091 4.228 4.320 -0.001 0.000 0.208 155 K C 2.266 178.828 176.600 -0.064 0.000 1.048 155 K CA 0.879 57.148 56.287 -0.030 0.000 0.932 155 K CB -0.186 32.323 32.500 0.015 0.000 0.715 155 K HN 0.036 nan 8.250 nan 0.000 0.437 156 L N 1.001 122.220 121.223 -0.007 0.000 2.043 156 L HA -0.247 4.092 4.340 -0.001 0.000 0.212 156 L C 2.354 179.140 176.870 -0.140 0.000 1.075 156 L CA 1.268 56.120 54.840 0.020 0.000 0.752 156 L CB -0.478 41.734 42.059 0.257 0.000 0.891 156 L HN 0.206 nan 8.230 nan 0.000 0.432 157 I N -0.858 119.486 120.570 -0.377 0.000 2.179 157 I HA -0.319 3.850 4.170 -0.001 0.000 0.242 157 I C 2.871 178.679 176.117 -0.515 0.000 1.088 157 I CA 1.248 62.154 61.300 -0.656 0.000 1.357 157 I CB -0.342 37.201 38.000 -0.763 0.000 1.051 157 I HN 0.219 nan 8.210 nan 0.000 0.409 158 R N 0.975 121.282 120.500 -0.321 0.000 2.091 158 R HA -0.210 4.129 4.340 -0.001 0.000 0.238 158 R C 2.155 178.326 176.300 -0.216 0.000 1.136 158 R CA 1.810 57.764 56.100 -0.244 0.000 0.959 158 R CB -0.142 30.062 30.300 -0.160 0.000 0.856 158 R HN 0.423 nan 8.270 nan 0.000 0.437 159 E N 0.200 120.293 120.200 -0.179 0.000 2.077 159 E HA -0.198 4.151 4.350 -0.001 0.000 0.193 159 E C 2.106 178.595 176.600 -0.184 0.000 0.989 159 E CA 1.333 57.639 56.400 -0.156 0.000 0.800 159 E CB -0.056 29.578 29.700 -0.110 0.000 0.746 159 E HN 0.354 nan 8.360 nan 0.000 0.452 160 L N 0.767 121.892 121.223 -0.165 0.000 2.072 160 L HA -0.150 4.189 4.340 -0.001 0.000 0.205 160 L C 2.428 179.296 176.870 -0.003 0.000 1.079 160 L CA 0.983 55.793 54.840 -0.051 0.000 0.752 160 L CB -0.245 41.885 42.059 0.118 0.000 0.906 160 L HN 0.021 nan 8.230 nan 0.000 0.436 161 K N 0.376 120.656 120.400 -0.200 0.000 2.044 161 K HA -0.247 4.072 4.320 -0.001 0.000 0.210 161 K C 1.928 178.485 176.600 -0.071 0.000 1.049 161 K CA 2.167 58.387 56.287 -0.111 0.000 0.927 161 K CB -0.133 32.223 32.500 -0.240 0.000 0.713 161 K HN 0.510 nan 8.250 nan 0.000 0.443 162 E N -0.008 120.104 120.200 -0.147 0.000 2.371 162 E HA -0.013 4.336 4.350 -0.001 0.000 0.194 162 E C 1.778 178.230 176.600 -0.246 0.000 1.012 162 E CA 0.642 56.949 56.400 -0.155 0.000 0.860 162 E CB 0.075 29.691 29.700 -0.139 0.000 0.811 162 E HN 0.214 nan 8.360 nan 0.000 0.502 163 A N 1.269 123.849 122.820 -0.400 0.000 1.929 163 A HA 0.018 4.338 4.320 -0.001 0.000 0.216 163 A C 0.913 177.924 177.584 -0.955 0.000 1.176 163 A CA 0.624 52.184 52.037 -0.796 0.000 0.628 163 A CB -0.366 17.898 19.000 -1.226 0.000 0.816 163 A HN 0.312 nan 8.150 nan 0.000 0.444 164 F N -0.663 119.180 119.950 -0.178 0.000 2.597 164 F HA 0.276 4.802 4.527 -0.001 0.000 0.336 164 F C -1.642 174.078 175.800 -0.134 0.000 1.432 164 F CA -1.653 56.137 58.000 -0.351 0.000 1.120 164 F CB 1.194 39.772 39.000 -0.704 0.000 1.253 164 F HN 0.101 nan 8.300 nan 0.000 0.546 165 P HA -0.203 nan 4.420 nan 0.000 0.216 165 P C 1.102 178.484 177.300 0.137 0.000 1.150 165 P CA 1.610 64.760 63.100 0.084 0.000 0.837 165 P CB 0.134 31.854 31.700 0.032 0.000 0.786 166 D N -1.458 119.043 120.400 0.169 0.000 2.309 166 D HA -0.201 4.438 4.640 -0.001 0.000 0.212 166 D C 1.393 177.896 176.300 0.338 0.000 0.968 166 D CA 0.904 55.040 54.000 0.227 0.000 0.882 166 D CB -1.227 39.715 40.800 0.237 0.000 0.918 166 D HN 0.168 nan 8.370 nan 0.000 0.503 167 Y N 0.649 121.009 120.300 0.100 0.000 2.583 167 Y HA 0.050 4.599 4.550 -0.001 0.000 0.293 167 Y C 0.776 176.651 175.900 -0.042 0.000 1.157 167 Y CA -0.213 57.898 58.100 0.018 0.000 1.315 167 Y CB -0.543 37.919 38.460 0.003 0.000 1.021 167 Y HN -0.061 nan 8.280 nan 0.000 0.536 168 Q N 0.205 120.089 119.800 0.141 0.000 2.431 168 Q HA -0.226 4.113 4.340 -0.001 0.000 0.344 168 Q C -0.717 175.252 176.000 -0.053 0.000 1.384 168 Q CA 0.734 56.560 55.803 0.038 0.000 0.984 168 Q CB -1.984 26.762 28.738 0.013 0.000 1.204 168 Q HN 0.473 nan 8.270 nan 0.000 0.392 169 L N -0.603 120.590 121.223 -0.051 0.000 2.334 169 L HA 0.836 5.175 4.340 -0.001 0.000 0.272 169 L C 0.323 176.995 176.870 -0.330 0.000 1.020 169 L CA -0.745 53.938 54.840 -0.263 0.000 0.812 169 L CB 1.824 43.690 42.059 -0.322 0.000 1.264 169 L HN 0.316 nan 8.230 nan 0.000 0.439 170 A N 1.645 124.068 122.820 -0.662 0.000 2.374 170 A HA 0.754 5.073 4.320 -0.001 0.000 0.317 170 A C -1.783 175.190 177.584 -1.019 0.000 1.094 170 A CA -0.338 51.312 52.037 -0.646 0.000 0.765 170 A CB 0.986 19.636 19.000 -0.584 0.000 1.268 170 A HN 0.558 nan 8.150 nan 0.000 0.438 171 Y N 0.947 121.044 120.300 -0.339 0.000 2.326 171 Y HA 0.551 5.100 4.550 -0.001 0.000 0.331 171 Y C 0.595 176.456 175.900 -0.065 0.000 0.962 171 Y CA -0.276 57.715 58.100 -0.182 0.000 1.167 171 Y CB 2.275 40.644 38.460 -0.151 0.000 1.148 171 Y HN 0.625 nan 8.280 nan 0.000 0.463 172 S N 2.789 118.607 115.700 0.196 0.000 2.473 172 S HA 0.583 5.052 4.470 -0.001 0.000 0.307 172 S C -0.920 173.865 174.600 0.309 0.000 1.094 172 S CA -0.647 57.715 58.200 0.271 0.000 1.070 172 S CB 0.845 64.283 63.200 0.396 0.000 1.019 172 S HN 0.409 nan 8.310 nan 0.000 0.480 173 V N 5.960 126.017 119.914 0.238 0.000 2.446 173 V HA 0.319 4.438 4.120 -0.001 0.000 0.276 173 V C 1.653 177.895 176.094 0.247 0.000 1.030 173 V CA 0.653 63.113 62.300 0.267 0.000 1.033 173 V CB 0.123 32.057 31.823 0.185 0.000 0.993 173 V HN 1.074 nan 8.190 nan 0.000 0.477 174 G N 4.220 113.187 108.800 0.277 0.000 2.597 174 G HA2 0.298 4.257 3.960 -0.001 0.000 0.194 174 G HA3 0.298 4.257 3.960 -0.001 0.000 0.194 174 G C 1.035 176.036 174.900 0.168 0.000 1.625 174 G CA 0.337 45.561 45.100 0.206 0.000 1.050 174 G HN 0.871 nan 8.290 nan 0.000 0.531 175 G N -1.230 107.655 108.800 0.141 0.000 2.751 175 G HA2 0.152 4.111 3.960 -0.001 0.000 0.187 175 G HA3 0.152 4.111 3.960 -0.001 0.000 0.187 175 G C 1.447 176.431 174.900 0.141 0.000 1.733 175 G CA 0.888 46.060 45.100 0.120 0.000 0.898 175 G HN 0.549 nan 8.290 nan 0.000 0.408 176 Q N -0.249 119.637 119.800 0.142 0.000 2.226 176 Q HA 0.202 4.541 4.340 -0.001 0.000 0.199 176 Q C 2.278 178.460 176.000 0.303 0.000 0.945 176 Q CA 0.931 56.847 55.803 0.188 0.000 0.861 176 Q CB 0.293 29.127 28.738 0.161 0.000 0.953 176 Q HN 0.712 nan 8.270 nan 0.000 0.490 177 I N -2.337 118.363 120.570 0.216 0.000 4.081 177 I HA 0.318 4.487 4.170 -0.001 0.000 0.333 177 I C -0.043 176.112 176.117 0.063 0.000 1.413 177 I CA -0.551 60.831 61.300 0.137 0.000 1.110 177 I CB 0.901 38.829 38.000 -0.119 0.000 1.082 177 I HN -0.101 nan 8.210 nan 0.000 0.402 178 S N 1.296 117.081 115.700 0.143 0.000 2.546 178 S HA 0.796 5.265 4.470 -0.001 0.000 0.274 178 S C -0.802 173.921 174.600 0.203 0.000 1.121 178 S CA -0.630 57.608 58.200 0.064 0.000 0.887 178 S CB 2.098 65.326 63.200 0.047 0.000 1.094 178 S HN 0.342 nan 8.310 nan 0.000 0.474 179 F N -0.973 119.090 119.950 0.189 0.000 2.588 179 F HA 0.832 5.358 4.527 -0.001 0.000 0.314 179 F C -1.219 174.728 175.800 0.244 0.000 1.069 179 F CA -1.085 57.044 58.000 0.215 0.000 0.931 179 F CB 0.901 40.037 39.000 0.227 0.000 1.260 179 F HN 0.403 nan 8.300 nan 0.000 0.465 180 D N 1.794 122.531 120.400 0.561 0.000 2.163 180 D HA 0.598 5.237 4.640 -0.001 0.000 0.248 180 D C -0.795 175.776 176.300 0.452 0.000 1.035 180 D CA -0.217 54.065 54.000 0.469 0.000 0.872 180 D CB 2.525 43.592 40.800 0.444 0.000 1.183 180 D HN 0.463 nan 8.370 nan 0.000 0.445 181 V N 2.128 122.250 119.914 0.347 0.000 2.709 181 V HA 0.711 4.830 4.120 -0.001 0.000 0.308 181 V C -0.619 175.485 176.094 0.017 0.000 1.062 181 V CA -0.899 61.354 62.300 -0.078 0.000 0.901 181 V CB 1.220 33.043 31.823 0.000 0.000 1.003 181 V HN 0.558 nan 8.190 nan 0.000 0.425 182 F N 2.468 122.292 119.950 -0.209 0.000 2.744 182 F HA 0.770 5.296 4.527 -0.001 0.000 0.311 182 F C -3.270 172.304 175.800 -0.377 0.000 1.144 182 F CA -2.831 55.024 58.000 -0.242 0.000 0.938 182 F CB 1.147 40.100 39.000 -0.077 0.000 1.292 182 F HN 0.253 nan 8.300 nan 0.000 0.444 183 P HA 0.027 nan 4.420 nan 0.000 0.261 183 P C -0.807 176.337 177.300 -0.261 0.000 1.183 183 P CA -0.014 62.748 63.100 -0.562 0.000 0.761 183 P CB 0.482 31.524 31.700 -1.096 0.000 0.785 184 K N 2.901 123.199 120.400 -0.170 0.000 2.434 184 K HA 0.014 4.333 4.320 -0.001 0.000 0.266 184 K C 1.362 178.031 176.600 0.115 0.000 1.096 184 K CA 1.487 57.766 56.287 -0.012 0.000 1.182 184 K CB -0.883 31.611 32.500 -0.010 0.000 0.813 184 K HN 0.885 nan 8.250 nan 0.000 0.490 185 G N 2.772 111.735 108.800 0.272 0.000 2.284 185 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.201 185 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.201 185 G C -0.128 175.104 174.900 0.553 0.000 0.998 185 G CA -0.512 44.809 45.100 0.367 0.000 0.651 185 G HN 0.590 nan 8.290 nan 0.000 0.489 186 W N 3.557 124.985 121.300 0.212 0.000 3.447 186 W HA 0.429 5.088 4.660 -0.001 0.000 0.348 186 W C 1.040 177.388 176.519 -0.284 0.000 1.220 186 W CA -0.556 56.762 57.345 -0.044 0.000 1.809 186 W CB -0.692 28.694 29.460 -0.124 0.000 1.040 186 W HN 0.577 nan 8.180 nan 0.000 0.735 187 D N -1.157 119.292 120.400 0.081 0.000 2.356 187 D HA 0.032 4.671 4.640 -0.001 0.000 0.258 187 D C 1.261 177.548 176.300 -0.022 0.000 1.279 187 D CA -0.109 53.868 54.000 -0.037 0.000 1.016 187 D CB 0.668 41.532 40.800 0.107 0.000 1.107 187 D HN -0.093 nan 8.370 nan 0.000 0.544 188 K N -1.483 118.889 120.400 -0.046 0.000 2.211 188 K HA -0.133 4.187 4.320 -0.001 0.000 0.204 188 K C 1.946 178.474 176.600 -0.120 0.000 1.047 188 K CA 1.662 57.900 56.287 -0.081 0.000 0.935 188 K CB -0.537 31.889 32.500 -0.123 0.000 0.728 188 K HN 0.675 nan 8.250 nan 0.000 0.452 189 T N -1.900 112.592 114.554 -0.103 0.000 3.051 189 T HA -0.180 4.169 4.350 -0.001 0.000 0.269 189 T C 1.608 176.243 174.700 -0.110 0.000 1.127 189 T CA 0.480 62.499 62.100 -0.135 0.000 1.107 189 T CB -0.452 68.351 68.868 -0.108 0.000 0.898 189 T HN 0.271 nan 8.240 nan 0.000 0.517 190 Y N 1.973 122.179 120.300 -0.157 0.000 2.062 190 Y HA -0.364 4.185 4.550 -0.001 0.000 0.276 190 Y C 2.840 178.583 175.900 -0.262 0.000 1.189 190 Y CA 1.938 59.928 58.100 -0.183 0.000 1.130 190 Y CB -0.787 37.556 38.460 -0.196 0.000 0.959 190 Y HN 0.573 nan 8.280 nan 0.000 0.499 191 C N -1.058 118.116 119.300 -0.210 0.000 2.432 191 C HA -0.082 4.377 4.460 -0.001 0.000 0.282 191 C C 2.348 177.062 174.990 -0.461 0.000 1.388 191 C CA 0.142 58.903 59.018 -0.428 0.000 1.777 191 C CB -1.753 25.289 27.740 -1.163 0.000 1.882 191 C HN 0.544 nan 8.230 nan 0.000 0.520 192 L N 2.443 123.418 121.223 -0.414 0.000 2.083 192 L HA -0.181 4.159 4.340 -0.001 0.000 0.209 192 L C 3.121 179.778 176.870 -0.355 0.000 1.083 192 L CA 2.360 57.010 54.840 -0.318 0.000 0.752 192 L CB -1.306 40.603 42.059 -0.250 0.000 0.899 192 L HN 0.608 nan 8.230 nan 0.000 0.433 193 Q N -1.556 117.893 119.800 -0.586 0.000 2.344 193 Q HA -0.277 4.062 4.340 -0.001 0.000 0.212 193 Q C 1.823 177.469 176.000 -0.590 0.000 0.991 193 Q CA 2.124 57.509 55.803 -0.696 0.000 0.897 193 Q CB -0.680 27.425 28.738 -1.056 0.000 0.915 193 Q HN 0.423 nan 8.270 nan 0.000 0.438 194 F N 0.600 120.487 119.950 -0.105 0.000 2.437 194 F HA 0.059 4.586 4.527 -0.001 0.000 0.288 194 F C 2.323 178.187 175.800 0.107 0.000 1.085 194 F CA 0.633 58.687 58.000 0.090 0.000 1.430 194 F CB -0.134 39.068 39.000 0.336 0.000 1.120 194 F HN 0.060 nan 8.300 nan 0.000 0.556 195 V N -2.272 117.750 119.914 0.180 0.000 3.125 195 V HA 0.024 4.143 4.120 -0.001 0.000 0.249 195 V C 1.900 178.128 176.094 0.223 0.000 1.113 195 V CA 1.029 63.445 62.300 0.193 0.000 1.106 195 V CB -0.580 31.242 31.823 -0.002 0.000 0.768 195 V HN 0.334 nan 8.190 nan 0.000 0.468 196 E N 2.339 122.575 120.200 0.061 0.000 2.132 196 E HA -0.395 3.954 4.350 -0.001 0.000 0.218 196 E C 1.703 178.336 176.600 0.055 0.000 1.058 196 E CA 2.754 59.166 56.400 0.020 0.000 0.882 196 E CB -0.480 29.176 29.700 -0.073 0.000 0.774 196 E HN 0.821 nan 8.360 nan 0.000 0.467 197 N N -0.303 118.421 118.700 0.040 0.000 2.434 197 N HA -0.030 4.709 4.740 -0.001 0.000 0.196 197 N C -0.183 175.317 175.510 -0.015 0.000 1.183 197 N CA 0.266 53.324 53.050 0.012 0.000 0.849 197 N CB 0.378 38.866 38.487 0.002 0.000 0.992 197 N HN 0.222 nan 8.380 nan 0.000 0.460 198 D N -0.633 119.756 120.400 -0.019 0.000 2.525 198 D HA 0.098 4.737 4.640 -0.001 0.000 0.231 198 D C -0.638 175.277 176.300 -0.642 0.000 1.216 198 D CA 0.187 54.007 54.000 -0.300 0.000 0.813 198 D CB 0.759 41.355 40.800 -0.340 0.000 1.108 198 D HN 0.052 nan 8.370 nan 0.000 0.524 199 F N 0.986 120.960 119.950 0.039 0.000 2.617 199 F HA 0.205 4.731 4.527 -0.001 0.000 0.325 199 F C 1.278 177.097 175.800 0.030 0.000 1.179 199 F CA -0.836 57.193 58.000 0.049 0.000 0.965 199 F CB 2.393 41.438 39.000 0.075 0.000 1.232 199 F HN -0.415 nan 8.300 nan 0.000 0.461 200 E N 0.960 121.255 120.200 0.159 0.000 2.086 200 E HA -0.171 4.178 4.350 -0.001 0.000 0.205 200 E C 0.926 177.596 176.600 0.117 0.000 1.027 200 E CA 1.991 58.454 56.400 0.104 0.000 0.830 200 E CB -0.000 29.747 29.700 0.078 0.000 0.751 200 E HN 0.568 nan 8.360 nan 0.000 0.456 201 T N -1.983 112.677 114.554 0.177 0.000 2.863 201 T HA 0.672 5.021 4.350 -0.001 0.000 0.285 201 T C -0.294 174.518 174.700 0.186 0.000 1.009 201 T CA -0.845 61.343 62.100 0.145 0.000 0.989 201 T CB 1.127 70.104 68.868 0.181 0.000 1.004 201 T HN 0.009 nan 8.240 nan 0.000 0.455 202 I N 3.563 124.180 120.570 0.078 0.000 2.468 202 I HA 0.302 4.471 4.170 -0.001 0.000 0.284 202 I C 0.024 176.162 176.117 0.034 0.000 1.038 202 I CA -0.845 60.493 61.300 0.064 0.000 1.083 202 I CB 1.440 39.439 38.000 -0.001 0.000 1.223 202 I HN 0.666 nan 8.210 nan 0.000 0.443 203 H N 5.798 124.913 119.070 0.074 0.000 2.580 203 H HA 0.278 4.833 4.556 -0.001 0.000 0.322 203 H C -1.201 174.166 175.328 0.065 0.000 1.082 203 H CA -0.191 55.899 56.048 0.069 0.000 1.383 203 H CB 2.012 31.835 29.762 0.101 0.000 1.450 203 H HN 0.380 nan 8.280 nan 0.000 0.505 204 F N 4.038 123.961 119.950 -0.044 0.000 2.467 204 F HA 0.357 4.884 4.527 -0.001 0.000 0.336 204 F C -1.647 174.114 175.800 -0.065 0.000 1.123 204 F CA -1.102 56.887 58.000 -0.018 0.000 0.964 204 F CB 0.613 39.613 39.000 -0.000 0.000 1.136 204 F HN 0.294 nan 8.300 nan 0.000 0.447 205 F N 4.010 123.443 119.950 -0.862 0.000 2.458 205 F HA 0.788 5.315 4.527 -0.001 0.000 0.336 205 F C 0.542 175.730 175.800 -1.020 0.000 1.114 205 F CA -0.546 57.075 58.000 -0.632 0.000 0.987 205 F CB 1.965 40.806 39.000 -0.264 0.000 1.130 205 F HN 0.716 nan 8.300 nan 0.000 0.458 206 G N 1.438 109.992 108.800 -0.411 0.000 2.559 206 G HA2 0.320 4.279 3.960 -0.001 0.000 0.291 206 G HA3 0.320 4.279 3.960 -0.001 0.000 0.291 206 G C -1.068 173.828 174.900 -0.007 0.000 1.424 206 G CA -0.665 44.318 45.100 -0.196 0.000 0.786 206 G HN 0.539 nan 8.290 nan 0.000 0.485 207 D N -1.368 119.064 120.400 0.053 0.000 2.457 207 D HA 0.078 4.717 4.640 -0.001 0.000 0.254 207 D C 0.738 177.059 176.300 0.035 0.000 1.097 207 D CA 0.002 54.025 54.000 0.039 0.000 0.870 207 D CB 0.890 41.724 40.800 0.058 0.000 1.253 207 D HN 0.192 nan 8.370 nan 0.000 0.500 208 K N 2.085 122.533 120.400 0.081 0.000 2.535 208 K HA 0.177 4.496 4.320 -0.001 0.000 0.242 208 K C 0.625 177.285 176.600 0.100 0.000 1.210 208 K CA 0.002 56.339 56.287 0.083 0.000 1.178 208 K CB -0.192 32.372 32.500 0.107 0.000 1.778 208 K HN 0.081 nan 8.250 nan 0.000 0.372 209 T N -2.945 111.608 114.554 -0.001 0.000 3.069 209 T HA 0.209 4.558 4.350 -0.001 0.000 0.252 209 T C 0.608 175.323 174.700 0.025 0.000 1.053 209 T CA -0.425 61.629 62.100 -0.077 0.000 0.964 209 T CB 0.187 68.647 68.868 -0.680 0.000 1.005 209 T HN 0.075 nan 8.240 nan 0.000 0.532 210 S N 2.155 117.864 115.700 0.015 0.000 2.579 210 S HA 0.171 4.640 4.470 -0.001 0.000 0.275 210 S C 0.381 174.936 174.600 -0.075 0.000 1.345 210 S CA -0.549 57.656 58.200 0.008 0.000 1.031 210 S CB 0.490 63.675 63.200 -0.025 0.000 0.892 210 S HN 0.519 nan 8.310 nan 0.000 0.529 211 E N 0.338 120.324 120.200 -0.356 0.000 2.467 211 E HA 0.183 4.532 4.350 -0.001 0.000 0.264 211 E C 1.345 177.763 176.600 -0.303 0.000 1.020 211 E CA 0.759 56.706 56.400 -0.754 0.000 0.945 211 E CB 0.065 29.397 29.700 -0.614 0.000 0.942 211 E HN 0.928 nan 8.360 nan 0.000 0.449 212 G N 1.838 110.501 108.800 -0.229 0.000 2.347 212 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.247 212 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.247 212 G C 0.654 175.582 174.900 0.048 0.000 1.037 212 G CA 0.012 45.087 45.100 -0.042 0.000 0.622 212 G HN 0.843 nan 8.290 nan 0.000 0.521 213 G N 0.256 109.091 108.800 0.059 0.000 2.634 213 G HA2 0.436 4.395 3.960 -0.001 0.000 0.255 213 G HA3 0.436 4.395 3.960 -0.001 0.000 0.255 213 G C 0.910 175.922 174.900 0.186 0.000 1.205 213 G CA 0.497 45.672 45.100 0.125 0.000 0.884 213 G HN 0.861 nan 8.290 nan 0.000 0.549 214 N N -0.680 118.124 118.700 0.173 0.000 2.373 214 N HA -0.046 4.694 4.740 -0.001 0.000 0.181 214 N C 0.017 175.632 175.510 0.175 0.000 1.082 214 N CA 0.301 53.449 53.050 0.165 0.000 0.885 214 N CB 0.488 39.050 38.487 0.126 0.000 0.977 214 N HN 0.342 nan 8.380 nan 0.000 0.462 215 D N 0.349 120.891 120.400 0.236 0.000 2.305 215 D HA -0.068 4.571 4.640 -0.001 0.000 0.206 215 D C 1.405 177.852 176.300 0.246 0.000 0.974 215 D CA 0.096 54.283 54.000 0.311 0.000 0.871 215 D CB -0.303 40.800 40.800 0.505 0.000 0.947 215 D HN 0.248 nan 8.370 nan 0.000 0.516 216 Y N 2.389 122.769 120.300 0.134 0.000 2.151 216 Y HA -0.283 4.266 4.550 -0.002 0.000 0.284 216 Y C 1.806 177.791 175.900 0.141 0.000 1.166 216 Y CA 1.872 60.059 58.100 0.146 0.000 1.163 216 Y CB 0.060 38.581 38.460 0.102 0.000 0.974 216 Y HN -0.159 nan 8.280 nan 0.000 0.511 217 E N 0.477 120.671 120.200 -0.010 0.000 2.015 217 E HA -0.194 4.155 4.350 -0.001 0.000 0.191 217 E C 2.320 178.782 176.600 -0.231 0.000 0.991 217 E CA 1.651 57.971 56.400 -0.133 0.000 0.802 217 E CB -0.710 29.007 29.700 0.029 0.000 0.759 217 E HN 0.637 nan 8.360 nan 0.000 0.447 218 I N 0.030 120.444 120.570 -0.261 0.000 2.335 218 I HA -0.260 3.909 4.170 -0.001 0.000 0.251 218 I C 1.968 177.843 176.117 -0.404 0.000 1.129 218 I CA 1.024 62.061 61.300 -0.440 0.000 1.402 218 I CB 0.027 37.558 38.000 -0.781 0.000 1.069 218 I HN 0.102 nan 8.210 nan 0.000 0.424 219 F N 1.203 120.932 119.950 -0.368 0.000 2.163 219 F HA -0.195 4.331 4.527 -0.002 0.000 0.297 219 F C 2.282 177.976 175.800 -0.176 0.000 1.094 219 F CA 2.061 60.007 58.000 -0.091 0.000 1.290 219 F CB -0.415 38.647 39.000 0.102 0.000 1.017 219 F HN 0.003 nan 8.300 nan 0.000 0.483 220 T N -0.861 113.530 114.554 -0.272 0.000 3.067 220 T HA -0.082 4.267 4.350 -0.001 0.000 0.261 220 T C 0.639 175.146 174.700 -0.321 0.000 1.110 220 T CA 0.226 62.109 62.100 -0.362 0.000 1.113 220 T CB -0.506 68.084 68.868 -0.463 0.000 0.917 220 T HN 0.225 nan 8.240 nan 0.000 0.499 221 D N 2.317 122.539 120.400 -0.296 0.000 2.506 221 D HA -0.024 4.615 4.640 -0.001 0.000 0.234 221 D C 1.154 177.315 176.300 -0.231 0.000 1.143 221 D CA 0.293 54.154 54.000 -0.232 0.000 0.871 221 D CB 1.005 41.671 40.800 -0.223 0.000 1.190 221 D HN 0.315 nan 8.370 nan 0.000 0.459 222 S N 3.458 119.052 115.700 -0.177 0.000 2.528 222 S HA 0.011 4.480 4.470 -0.001 0.000 0.219 222 S C 1.571 176.084 174.600 -0.146 0.000 0.985 222 S CA -0.019 58.084 58.200 -0.162 0.000 0.914 222 S CB 0.177 63.304 63.200 -0.121 0.000 0.776 222 S HN 0.489 nan 8.310 nan 0.000 0.526 223 R N 1.002 121.419 120.500 -0.137 0.000 2.276 223 R HA 0.163 4.502 4.340 -0.001 0.000 0.203 223 R C 0.100 176.323 176.300 -0.127 0.000 1.017 223 R CA 0.609 56.641 56.100 -0.114 0.000 1.010 223 R CB -0.162 30.076 30.300 -0.103 0.000 0.900 223 R HN 0.236 nan 8.270 nan 0.000 0.469 224 T N 0.789 115.239 114.554 -0.173 0.000 2.875 224 T HA 0.375 4.724 4.350 -0.001 0.000 0.284 224 T C 0.070 174.614 174.700 -0.260 0.000 0.995 224 T CA -0.448 61.541 62.100 -0.186 0.000 1.060 224 T CB 1.332 70.080 68.868 -0.199 0.000 0.967 224 T HN -0.014 nan 8.240 nan 0.000 0.476 225 I N 3.433 123.830 120.570 -0.289 0.000 2.269 225 I HA 0.299 4.468 4.170 -0.001 0.000 0.293 225 I C 1.272 177.110 176.117 -0.463 0.000 1.106 225 I CA -0.369 60.676 61.300 -0.426 0.000 1.248 225 I CB 0.384 38.024 38.000 -0.600 0.000 1.444 225 I HN 0.621 nan 8.210 nan 0.000 0.497 226 G N 5.137 113.588 108.800 -0.582 0.000 2.527 226 G HA2 0.280 4.239 3.960 -0.001 0.000 0.248 226 G HA3 0.280 4.239 3.960 -0.001 0.000 0.248 226 G C -0.373 174.257 174.900 -0.450 0.000 1.231 226 G CA -0.201 44.586 45.100 -0.521 0.000 0.838 226 G HN 0.644 nan 8.290 nan 0.000 0.570 227 H N 0.575 119.729 119.070 0.141 0.000 3.239 227 H HA 0.211 4.766 4.556 -0.001 0.000 0.320 227 H C -0.688 174.686 175.328 0.076 0.000 1.074 227 H CA -0.500 55.545 56.048 -0.004 0.000 1.553 227 H CB 1.482 30.909 29.762 -0.558 0.000 1.752 227 H HN 0.479 nan 8.280 nan 0.000 0.513 228 S N 2.908 118.718 115.700 0.184 0.000 2.505 228 S HA 0.329 4.798 4.470 -0.001 0.000 0.276 228 S C 0.494 175.127 174.600 0.056 0.000 1.274 228 S CA -0.633 57.546 58.200 -0.034 0.000 1.053 228 S CB -0.118 62.960 63.200 -0.202 0.000 0.919 228 S HN 0.448 nan 8.310 nan 0.000 0.490 229 V N 3.589 123.539 119.914 0.061 0.000 3.019 229 V HA 0.660 4.780 4.120 -0.001 0.000 0.317 229 V C 0.430 176.555 176.094 0.051 0.000 1.094 229 V CA -0.712 61.639 62.300 0.083 0.000 1.000 229 V CB 1.638 33.544 31.823 0.138 0.000 1.060 229 V HN 0.882 nan 8.190 nan 0.000 0.443 230 K N 1.222 121.649 120.400 0.045 0.000 2.107 230 K HA 0.250 4.569 4.320 -0.001 0.000 0.211 230 K C 0.813 177.445 176.600 0.053 0.000 1.024 230 K CA 1.081 57.390 56.287 0.037 0.000 0.953 230 K CB -0.269 32.245 32.500 0.023 0.000 0.831 230 K HN 0.938 nan 8.250 nan 0.000 0.454 231 T N -1.722 112.858 114.554 0.044 0.000 2.938 231 T HA 0.137 4.486 4.350 -0.001 0.000 0.285 231 T C 0.987 175.730 174.700 0.072 0.000 1.028 231 T CA -0.742 61.410 62.100 0.085 0.000 1.005 231 T CB 0.592 69.502 68.868 0.069 0.000 1.157 231 T HN 0.378 nan 8.240 nan 0.000 0.550 232 Y N 0.373 120.669 120.300 -0.006 0.000 2.465 232 Y HA 0.084 4.634 4.550 -0.001 0.000 0.289 232 Y C 1.963 177.839 175.900 -0.041 0.000 1.150 232 Y CA 0.692 58.774 58.100 -0.030 0.000 1.293 232 Y CB -0.943 37.482 38.460 -0.057 0.000 0.977 232 Y HN 0.575 nan 8.280 nan 0.000 0.556 233 K N 0.740 120.653 120.400 -0.811 0.000 2.002 233 K HA -0.175 4.145 4.320 -0.001 0.000 0.209 233 K C 1.653 178.090 176.600 -0.272 0.000 1.048 233 K CA 1.651 57.546 56.287 -0.653 0.000 0.930 233 K CB -0.338 31.851 32.500 -0.518 0.000 0.714 233 K HN 0.354 nan 8.250 nan 0.000 0.438 234 D N 0.621 120.932 120.400 -0.148 0.000 2.127 234 D HA -0.176 4.463 4.640 -0.001 0.000 0.190 234 D C 1.941 178.240 176.300 -0.003 0.000 1.000 234 D CA 1.788 55.765 54.000 -0.038 0.000 0.839 234 D CB -0.712 40.102 40.800 0.022 0.000 0.955 234 D HN 0.192 nan 8.370 nan 0.000 0.446 235 T N 1.443 116.007 114.554 0.016 0.000 2.649 235 T HA -0.205 4.144 4.350 -0.001 0.000 0.268 235 T C 2.251 176.909 174.700 -0.069 0.000 1.036 235 T CA 1.260 63.378 62.100 0.029 0.000 1.157 235 T CB -0.401 68.469 68.868 0.003 0.000 0.861 235 T HN 0.192 nan 8.240 nan 0.000 0.445 236 I N 1.294 121.800 120.570 -0.107 0.000 2.202 236 I HA -0.113 4.057 4.170 -0.001 0.000 0.242 236 I C 2.934 179.000 176.117 -0.085 0.000 1.091 236 I CA 1.037 62.263 61.300 -0.123 0.000 1.368 236 I CB -0.655 37.264 38.000 -0.134 0.000 1.058 236 I HN 0.183 nan 8.210 nan 0.000 0.410 237 A N 1.332 124.113 122.820 -0.066 0.000 1.896 237 A HA -0.261 4.058 4.320 -0.001 0.000 0.220 237 A C 2.169 179.752 177.584 -0.002 0.000 1.206 237 A CA 2.159 54.177 52.037 -0.031 0.000 0.647 237 A CB -0.907 18.080 19.000 -0.021 0.000 0.828 237 A HN 0.329 nan 8.150 nan 0.000 0.455 238 I N -0.027 120.564 120.570 0.035 0.000 2.163 238 I HA -0.232 3.937 4.170 -0.001 0.000 0.243 238 I C 2.502 178.629 176.117 0.017 0.000 1.085 238 I CA 0.837 62.184 61.300 0.079 0.000 1.347 238 I CB -1.188 36.934 38.000 0.203 0.000 1.044 238 I HN 0.300 nan 8.210 nan 0.000 0.408 239 L N -0.082 121.110 121.223 -0.052 0.000 1.989 239 L HA -0.234 4.105 4.340 -0.001 0.000 0.211 239 L C 2.506 179.317 176.870 -0.098 0.000 1.071 239 L CA 1.577 56.332 54.840 -0.141 0.000 0.749 239 L CB -0.695 41.242 42.059 -0.203 0.000 0.890 239 L HN 0.316 nan 8.230 nan 0.000 0.431 240 E N -0.126 120.034 120.200 -0.066 0.000 2.153 240 E HA -0.203 4.147 4.350 -0.001 0.000 0.194 240 E C 2.204 178.798 176.600 -0.010 0.000 0.988 240 E CA 1.099 57.475 56.400 -0.040 0.000 0.811 240 E CB -0.061 29.616 29.700 -0.038 0.000 0.746 240 E HN 0.513 nan 8.360 nan 0.000 0.466 241 A N 1.129 123.950 122.820 0.002 0.000 1.898 241 A HA -0.074 4.245 4.320 -0.001 0.000 0.214 241 A C 2.168 179.777 177.584 0.042 0.000 1.183 241 A CA 0.509 52.562 52.037 0.027 0.000 0.622 241 A CB -0.538 18.485 19.000 0.040 0.000 0.824 241 A HN 0.119 nan 8.150 nan 0.000 0.444 242 L N -0.511 120.729 121.223 0.029 0.000 2.051 242 L HA -0.236 4.104 4.340 -0.001 0.000 0.214 242 L C 2.215 179.140 176.870 0.091 0.000 1.076 242 L CA 1.495 56.362 54.840 0.045 0.000 0.758 242 L CB -0.417 41.594 42.059 -0.079 0.000 0.890 242 L HN 0.411 nan 8.230 nan 0.000 0.433 243 L N -1.425 119.830 121.223 0.054 0.000 2.509 243 L HA -0.039 4.300 4.340 -0.001 0.000 0.222 243 L C 2.339 179.247 176.870 0.063 0.000 1.123 243 L CA 0.054 54.948 54.840 0.089 0.000 0.856 243 L CB -0.434 41.660 42.059 0.059 0.000 0.985 243 L HN 0.288 nan 8.230 nan 0.000 0.456 244 E N 0.811 121.039 120.200 0.046 0.000 2.001 244 E HA -0.172 4.177 4.350 -0.001 0.000 0.195 244 E C -0.085 176.541 176.600 0.043 0.000 1.002 244 E CA 1.282 57.704 56.400 0.036 0.000 0.819 244 E CB 0.190 29.908 29.700 0.030 0.000 0.769 244 E HN 0.332 nan 8.360 nan 0.000 0.454 245 D N 0.000 120.430 120.400 0.050 0.000 6.856 245 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 245 D CA 0.000 54.031 54.000 0.051 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