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 2os0_1_A DATA FIRST_RESID 1 DATA SEQUENCE MITMKDIIRE GNPTLRAVAE EVPVPITEED RQLGEDMLTF LKNSQDPVKA DATA SEQUENCE EELQLRGDVG LAAPQLDISK RIIAVHVPXX XXXXXXXSLS TVMYNPKILS DATA SEQUENCE HSVQDVCLGE GEGCLSVDRD VPGYVVRHNK ITVSYFDMAG EKHKVRLKNY DATA SEQUENCE EAIVVQHEID HINGIMFYDH INKENPFALK EGVLVIEL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.323 176.300 0.039 0.000 1.140 1 M CA 0.000 55.324 55.300 0.039 0.000 0.988 1 M CB 0.000 32.631 32.600 0.052 0.000 1.302 2 I N 1.739 122.341 120.570 0.053 0.000 2.496 2 I HA 0.361 4.531 4.170 0.000 0.000 0.285 2 I C 0.373 176.538 176.117 0.080 0.000 1.080 2 I CA 0.281 61.572 61.300 -0.014 0.000 1.404 2 I CB 1.362 39.268 38.000 -0.156 0.000 1.403 2 I HN 0.744 nan 8.210 nan 0.000 0.539 3 T N 5.131 119.688 114.554 0.005 0.000 2.910 3 T HA 0.313 4.664 4.350 0.000 0.000 0.287 3 T C 1.075 175.787 174.700 0.020 0.000 1.050 3 T CA -0.784 61.366 62.100 0.082 0.000 1.011 3 T CB 1.336 70.233 68.868 0.047 0.000 1.195 3 T HN 0.415 nan 8.240 nan 0.000 0.540 4 M N 1.099 120.754 119.600 0.090 0.000 2.279 4 M HA 0.029 4.509 4.480 0.000 0.000 0.264 4 M C 1.846 178.145 176.300 -0.001 0.000 1.062 4 M CA 1.558 56.891 55.300 0.055 0.000 1.099 4 M CB -1.069 31.584 32.600 0.088 0.000 1.394 4 M HN 0.589 nan 8.290 nan 0.000 0.426 5 K N 0.084 120.485 120.400 0.001 0.000 2.280 5 K HA -0.138 4.182 4.320 0.000 0.000 0.202 5 K C 1.183 177.762 176.600 -0.035 0.000 1.047 5 K CA 0.880 57.161 56.287 -0.010 0.000 0.942 5 K CB -0.074 32.425 32.500 -0.002 0.000 0.739 5 K HN 0.375 nan 8.250 nan 0.000 0.457 6 D N 0.514 120.874 120.400 -0.065 0.000 2.347 6 D HA 0.012 4.653 4.640 0.000 0.000 0.213 6 D C 0.471 176.699 176.300 -0.119 0.000 0.985 6 D CA 0.563 54.508 54.000 -0.093 0.000 0.879 6 D CB 0.278 41.005 40.800 -0.122 0.000 0.919 6 D HN 0.181 nan 8.370 nan 0.000 0.526 7 I N 3.165 123.659 120.570 -0.126 0.000 2.337 7 I HA 0.134 4.304 4.170 0.000 0.000 0.291 7 I C 0.927 177.006 176.117 -0.062 0.000 1.046 7 I CA -0.619 60.607 61.300 -0.123 0.000 1.324 7 I CB 0.752 38.674 38.000 -0.129 0.000 1.409 7 I HN -0.145 nan 8.210 nan 0.000 0.494 8 I N 4.765 125.299 120.570 -0.059 0.000 2.882 8 I HA 0.407 4.578 4.170 0.000 0.000 0.286 8 I C 0.036 176.150 176.117 -0.005 0.000 1.139 8 I CA -0.508 60.775 61.300 -0.029 0.000 1.379 8 I CB 0.473 38.455 38.000 -0.031 0.000 1.410 8 I HN 0.473 nan 8.210 nan 0.000 0.594 9 R N 2.418 122.926 120.500 0.014 0.000 2.873 9 R HA 0.341 4.681 4.340 0.000 0.000 0.264 9 R C -0.718 175.612 176.300 0.050 0.000 1.026 9 R CA -1.125 54.999 56.100 0.041 0.000 1.002 9 R CB 0.656 30.980 30.300 0.040 0.000 1.174 9 R HN 0.807 nan 8.270 nan 0.000 0.488 10 E N 0.225 120.473 120.200 0.080 0.000 2.765 10 E HA 0.003 4.354 4.350 0.000 0.000 0.256 10 E C 0.394 177.021 176.600 0.045 0.000 0.935 10 E CA 1.496 57.949 56.400 0.089 0.000 0.954 10 E CB 0.001 29.762 29.700 0.102 0.000 0.908 10 E HN 0.754 nan 8.360 nan 0.000 0.500 11 G N 4.211 113.035 108.800 0.040 0.000 2.428 11 G HA2 -0.252 3.708 3.960 0.000 0.000 0.199 11 G HA3 -0.252 3.708 3.960 0.000 0.000 0.199 11 G C 0.151 175.060 174.900 0.014 0.000 1.005 11 G CA -0.049 45.062 45.100 0.019 0.000 0.671 11 G HN 0.638 nan 8.290 nan 0.000 0.485 12 N N 2.466 121.176 118.700 0.016 0.000 2.420 12 N HA 0.288 5.028 4.740 0.000 0.000 0.262 12 N C -0.411 175.104 175.510 0.008 0.000 1.144 12 N CA -1.058 51.997 53.050 0.008 0.000 0.952 12 N CB 1.876 40.365 38.487 0.003 0.000 1.081 12 N HN 0.174 nan 8.380 nan 0.000 0.480 13 P HA -0.126 nan 4.420 nan 0.000 0.220 13 P C 0.909 178.209 177.300 0.000 0.000 1.144 13 P CA 1.233 64.334 63.100 0.002 0.000 0.800 13 P CB 0.197 31.897 31.700 -0.001 0.000 0.772 14 T N 0.598 115.151 114.554 -0.002 0.000 2.881 14 T HA -0.060 4.291 4.350 0.000 0.000 0.270 14 T C 1.830 176.529 174.700 -0.002 0.000 1.068 14 T CA 0.846 62.942 62.100 -0.006 0.000 1.131 14 T CB -0.619 68.241 68.868 -0.013 0.000 0.871 14 T HN 0.146 nan 8.240 nan 0.000 0.479 15 L N -0.052 121.174 121.223 0.005 0.000 2.362 15 L HA 0.053 4.393 4.340 0.000 0.000 0.219 15 L C 2.340 179.223 176.870 0.022 0.000 1.134 15 L CA 0.848 55.702 54.840 0.022 0.000 0.807 15 L CB -0.130 41.953 42.059 0.040 0.000 0.927 15 L HN -0.000 nan 8.230 nan 0.000 0.447 16 R N -0.410 120.093 120.500 0.005 0.000 2.397 16 R HA 0.306 4.646 4.340 0.000 0.000 0.241 16 R C 0.370 176.665 176.300 -0.009 0.000 0.914 16 R CA -0.005 56.089 56.100 -0.010 0.000 1.071 16 R CB 0.226 30.518 30.300 -0.013 0.000 1.116 16 R HN 0.131 nan 8.270 nan 0.000 0.524 17 A N -0.126 122.693 122.820 -0.002 0.000 2.271 17 A HA 0.496 4.816 4.320 0.000 0.000 0.288 17 A C -0.434 177.151 177.584 0.002 0.000 1.094 17 A CA -0.463 51.573 52.037 -0.001 0.000 0.828 17 A CB 0.783 19.783 19.000 -0.000 0.000 1.091 17 A HN 0.009 nan 8.150 nan 0.000 0.493 18 V N 1.570 121.486 119.914 0.003 0.000 2.364 18 V HA 0.463 4.584 4.120 0.000 0.000 0.272 18 V C 0.925 177.026 176.094 0.012 0.000 1.036 18 V CA -0.176 62.129 62.300 0.008 0.000 0.880 18 V CB 0.444 32.272 31.823 0.008 0.000 0.991 18 V HN 1.092 nan 8.190 nan 0.000 0.460 19 A N 5.201 128.031 122.820 0.017 0.000 2.483 19 A HA 0.335 4.656 4.320 0.000 0.000 0.238 19 A C 0.438 178.035 177.584 0.022 0.000 1.070 19 A CA -0.252 51.796 52.037 0.018 0.000 0.770 19 A CB 0.137 19.150 19.000 0.021 0.000 1.008 19 A HN 0.755 nan 8.150 nan 0.000 0.497 20 E N 0.922 121.134 120.200 0.020 0.000 2.331 20 E HA 0.168 4.518 4.350 0.000 0.000 0.272 20 E C 0.019 176.638 176.600 0.031 0.000 1.036 20 E CA -0.285 56.129 56.400 0.022 0.000 0.864 20 E CB 0.941 30.651 29.700 0.016 0.000 1.035 20 E HN 0.699 nan 8.360 nan 0.000 0.408 21 E N 1.133 121.352 120.200 0.031 0.000 2.413 21 E HA 0.076 4.426 4.350 0.000 0.000 0.263 21 E C -0.542 176.075 176.600 0.028 0.000 1.015 21 E CA -0.233 56.189 56.400 0.037 0.000 0.916 21 E CB 0.633 30.349 29.700 0.026 0.000 0.947 21 E HN 0.278 nan 8.360 nan 0.000 0.440 22 V N 1.871 121.808 119.914 0.040 0.000 2.713 22 V HA 0.675 4.796 4.120 0.000 0.000 0.307 22 V C -2.320 173.755 176.094 -0.032 0.000 1.052 22 V CA -2.295 60.023 62.300 0.031 0.000 0.967 22 V CB 1.202 33.089 31.823 0.105 0.000 1.019 22 V HN 0.663 nan 8.190 nan 0.000 0.459 23 P HA 0.370 nan 4.420 nan 0.000 0.269 23 P C -0.968 176.236 177.300 -0.160 0.000 1.215 23 P CA -0.046 62.999 63.100 -0.092 0.000 0.780 23 P CB 0.787 32.447 31.700 -0.066 0.000 0.898 24 V N 3.677 123.468 119.914 -0.205 0.000 2.623 24 V HA 0.314 4.434 4.120 0.000 0.000 0.304 24 V C -1.857 174.138 176.094 -0.165 0.000 1.054 24 V CA -1.449 60.688 62.300 -0.273 0.000 0.882 24 V CB 1.350 32.856 31.823 -0.528 0.000 1.002 24 V HN 0.668 nan 8.190 nan 0.000 0.424 25 P HA 0.207 nan 4.420 nan 0.000 0.266 25 P C -0.423 176.793 177.300 -0.141 0.000 1.193 25 P CA -0.303 62.727 63.100 -0.116 0.000 0.770 25 P CB 0.677 32.334 31.700 -0.071 0.000 0.836 26 I N 2.119 122.583 120.570 -0.176 0.000 2.618 26 I HA -0.012 4.158 4.170 0.000 0.000 0.284 26 I C 1.671 177.697 176.117 -0.152 0.000 1.146 26 I CA 0.187 61.346 61.300 -0.234 0.000 1.425 26 I CB -0.312 37.435 38.000 -0.422 0.000 1.383 26 I HN 0.526 nan 8.210 nan 0.000 0.562 27 T N 2.001 116.488 114.554 -0.111 0.000 2.856 27 T HA 0.055 4.405 4.350 0.000 0.000 0.306 27 T C 1.041 175.709 174.700 -0.053 0.000 1.062 27 T CA -0.421 61.642 62.100 -0.063 0.000 1.083 27 T CB 1.341 70.189 68.868 -0.034 0.000 0.984 27 T HN 0.602 nan 8.240 nan 0.000 0.542 28 E N 0.674 120.855 120.200 -0.031 0.000 2.204 28 E HA -0.109 4.241 4.350 0.000 0.000 0.195 28 E C 1.770 178.371 176.600 0.001 0.000 0.990 28 E CA 1.371 57.761 56.400 -0.017 0.000 0.821 28 E CB -0.265 29.429 29.700 -0.010 0.000 0.750 28 E HN 0.827 nan 8.360 nan 0.000 0.477 29 E N 0.317 120.521 120.200 0.005 0.000 2.046 29 E HA -0.111 4.239 4.350 0.000 0.000 0.190 29 E C 1.639 178.267 176.600 0.046 0.000 0.982 29 E CA 1.385 57.797 56.400 0.021 0.000 0.800 29 E CB -0.186 29.523 29.700 0.015 0.000 0.756 29 E HN 0.273 nan 8.360 nan 0.000 0.449 30 D N 0.147 120.579 120.400 0.053 0.000 2.178 30 D HA -0.085 4.556 4.640 0.000 0.000 0.201 30 D C 1.828 178.247 176.300 0.199 0.000 0.980 30 D CA 0.761 54.845 54.000 0.140 0.000 0.842 30 D CB -0.067 40.817 40.800 0.139 0.000 0.948 30 D HN 0.056 nan 8.370 nan 0.000 0.472 31 R N -0.028 120.510 120.500 0.063 0.000 2.066 31 R HA -0.130 4.210 4.340 0.000 0.000 0.232 31 R C 2.221 178.591 176.300 0.117 0.000 1.131 31 R CA 1.164 57.310 56.100 0.077 0.000 0.955 31 R CB -0.147 30.149 30.300 -0.005 0.000 0.851 31 R HN 0.066 nan 8.270 nan 0.000 0.432 32 Q N 0.870 120.714 119.800 0.073 0.000 2.084 32 Q HA -0.156 4.184 4.340 0.000 0.000 0.202 32 Q C 1.902 177.942 176.000 0.067 0.000 0.978 32 Q CA 1.381 57.220 55.803 0.059 0.000 0.844 32 Q CB -0.264 28.497 28.738 0.037 0.000 0.898 32 Q HN 0.241 nan 8.270 nan 0.000 0.426 33 L N -0.215 121.054 121.223 0.077 0.000 2.017 33 L HA -0.003 4.337 4.340 0.000 0.000 0.208 33 L C 2.060 178.967 176.870 0.062 0.000 1.073 33 L CA 2.481 57.356 54.840 0.059 0.000 0.745 33 L CB -1.173 40.921 42.059 0.058 0.000 0.894 33 L HN 0.313 nan 8.230 nan 0.000 0.432 34 G N -1.237 107.636 108.800 0.121 0.000 2.440 34 G HA2 -0.353 3.607 3.960 0.000 0.000 0.218 34 G HA3 -0.353 3.607 3.960 0.000 0.000 0.218 34 G C 1.476 176.418 174.900 0.070 0.000 1.154 34 G CA 0.927 46.080 45.100 0.089 0.000 0.767 34 G HN 0.463 nan 8.290 nan 0.000 0.552 35 E N 1.173 121.426 120.200 0.089 0.000 2.085 35 E HA -0.115 4.236 4.350 0.000 0.000 0.194 35 E C 1.987 178.613 176.600 0.043 0.000 0.994 35 E CA 1.520 57.957 56.400 0.061 0.000 0.801 35 E CB -0.335 29.400 29.700 0.058 0.000 0.743 35 E HN 0.329 nan 8.360 nan 0.000 0.453 36 D N -0.645 119.781 120.400 0.044 0.000 2.178 36 D HA -0.120 4.520 4.640 0.000 0.000 0.202 36 D C 1.940 178.278 176.300 0.064 0.000 0.974 36 D CA 0.963 54.990 54.000 0.045 0.000 0.841 36 D CB -0.197 40.621 40.800 0.031 0.000 0.953 36 D HN 0.332 nan 8.370 nan 0.000 0.478 37 M N -0.294 119.333 119.600 0.044 0.000 2.132 37 M HA -0.095 4.385 4.480 0.000 0.000 0.263 37 M C 2.026 178.382 176.300 0.093 0.000 1.065 37 M CA 0.729 56.063 55.300 0.056 0.000 1.122 37 M CB -0.065 32.533 32.600 -0.002 0.000 1.365 37 M HN 0.006 nan 8.290 nan 0.000 0.411 38 L N -0.036 121.208 121.223 0.036 0.000 2.093 38 L HA -0.112 4.228 4.340 0.000 0.000 0.208 38 L C 2.300 179.141 176.870 -0.049 0.000 1.085 38 L CA 1.865 56.699 54.840 -0.011 0.000 0.755 38 L CB -0.772 41.276 42.059 -0.019 0.000 0.904 38 L HN 0.209 nan 8.230 nan 0.000 0.435 39 T N -0.660 113.891 114.554 -0.005 0.000 2.788 39 T HA -0.229 4.122 4.350 0.000 0.000 0.268 39 T C 1.618 176.313 174.700 -0.009 0.000 1.044 39 T CA 1.795 63.882 62.100 -0.022 0.000 1.139 39 T CB -0.511 68.366 68.868 0.015 0.000 0.867 39 T HN 0.400 nan 8.240 nan 0.000 0.454 40 F N 1.768 121.680 119.950 -0.063 0.000 2.102 40 F HA -0.036 4.492 4.527 0.001 0.000 0.298 40 F C 1.886 177.650 175.800 -0.060 0.000 1.105 40 F CA 1.138 59.108 58.000 -0.050 0.000 1.239 40 F CB -0.508 38.470 39.000 -0.037 0.000 0.991 40 F HN 0.054 nan 8.300 nan 0.000 0.474 41 L N 0.175 121.330 121.223 -0.114 0.000 2.046 41 L HA -0.243 4.097 4.340 0.000 0.000 0.208 41 L C 2.478 179.180 176.870 -0.281 0.000 1.077 41 L CA 1.711 56.431 54.840 -0.199 0.000 0.747 41 L CB -0.769 41.273 42.059 -0.028 0.000 0.896 41 L HN 0.104 nan 8.230 nan 0.000 0.432 42 K N -0.192 120.002 120.400 -0.344 0.000 2.057 42 K HA -0.132 4.188 4.320 0.000 0.000 0.207 42 K C 1.942 178.413 176.600 -0.216 0.000 1.049 42 K CA 1.314 57.391 56.287 -0.351 0.000 0.931 42 K CB -0.218 32.062 32.500 -0.367 0.000 0.714 42 K HN 0.263 nan 8.250 nan 0.000 0.440 43 N N 0.784 119.346 118.700 -0.229 0.000 2.166 43 N HA -0.143 4.597 4.740 0.000 0.000 0.186 43 N C 1.867 177.231 175.510 -0.243 0.000 1.019 43 N CA 1.736 54.667 53.050 -0.198 0.000 0.856 43 N CB -0.389 37.993 38.487 -0.175 0.000 0.993 43 N HN 0.220 nan 8.380 nan 0.000 0.426 44 S N 0.148 115.607 115.700 -0.400 0.000 2.447 44 S HA -0.073 4.397 4.470 0.000 0.000 0.233 44 S C 1.591 176.084 174.600 -0.178 0.000 1.006 44 S CA 0.801 58.783 58.200 -0.362 0.000 0.957 44 S CB -0.129 62.734 63.200 -0.561 0.000 0.773 44 S HN 0.346 nan 8.310 nan 0.000 0.507 45 Q N 0.514 120.238 119.800 -0.127 0.000 2.356 45 Q HA 0.190 4.530 4.340 0.000 0.000 0.205 45 Q C -0.338 175.643 176.000 -0.031 0.000 0.901 45 Q CA 0.069 55.846 55.803 -0.043 0.000 0.938 45 Q CB 0.186 28.944 28.738 0.033 0.000 1.081 45 Q HN 0.522 nan 8.270 nan 0.000 0.517 46 D N 1.627 121.995 120.400 -0.053 0.000 2.316 46 D HA 0.032 4.673 4.640 0.000 0.000 0.245 46 D C -1.546 174.733 176.300 -0.036 0.000 1.171 46 D CA -2.223 51.755 54.000 -0.036 0.000 0.856 46 D CB 1.401 42.174 40.800 -0.044 0.000 1.090 46 D HN -0.076 nan 8.370 nan 0.000 0.476 47 P HA -0.210 nan 4.420 nan 0.000 0.216 47 P C 1.460 178.749 177.300 -0.020 0.000 1.154 47 P CA 0.815 63.904 63.100 -0.020 0.000 0.865 47 P CB 0.406 32.098 31.700 -0.013 0.000 0.789 48 V N 0.701 120.604 119.914 -0.018 0.000 2.283 48 V HA -0.138 3.983 4.120 0.000 0.000 0.243 48 V C 2.673 178.755 176.094 -0.020 0.000 1.039 48 V CA 1.722 64.012 62.300 -0.016 0.000 1.016 48 V CB -1.016 30.799 31.823 -0.012 0.000 0.650 48 V HN 0.012 nan 8.190 nan 0.000 0.449 49 K N 0.682 121.065 120.400 -0.029 0.000 2.097 49 K HA -0.051 4.269 4.320 0.000 0.000 0.206 49 K C 2.273 178.848 176.600 -0.042 0.000 1.049 49 K CA 1.549 57.815 56.287 -0.035 0.000 0.933 49 K CB -0.830 31.641 32.500 -0.048 0.000 0.717 49 K HN 0.466 nan 8.250 nan 0.000 0.442 50 A N 1.199 123.987 122.820 -0.053 0.000 1.933 50 A HA -0.205 4.115 4.320 0.000 0.000 0.218 50 A C 2.185 179.753 177.584 -0.027 0.000 1.175 50 A CA 1.951 53.954 52.037 -0.057 0.000 0.628 50 A CB -0.318 18.645 19.000 -0.060 0.000 0.814 50 A HN 0.335 nan 8.150 nan 0.000 0.444 51 E N 0.316 120.505 120.200 -0.019 0.000 2.072 51 E HA -0.130 4.220 4.350 0.000 0.000 0.190 51 E C 1.867 178.465 176.600 -0.003 0.000 0.982 51 E CA 1.557 57.953 56.400 -0.008 0.000 0.803 51 E CB -0.306 29.390 29.700 -0.007 0.000 0.755 51 E HN 0.685 nan 8.360 nan 0.000 0.453 52 E N -0.029 120.168 120.200 -0.006 0.000 2.058 52 E HA -0.176 4.175 4.350 0.000 0.000 0.194 52 E C 1.901 178.504 176.600 0.006 0.000 0.997 52 E CA 1.440 57.839 56.400 -0.001 0.000 0.801 52 E CB -0.167 29.531 29.700 -0.003 0.000 0.746 52 E HN 0.329 nan 8.360 nan 0.000 0.450 53 L N 0.428 121.654 121.223 0.005 0.000 2.592 53 L HA 0.036 4.376 4.340 0.000 0.000 0.227 53 L C 0.041 176.929 176.870 0.030 0.000 1.127 53 L CA -0.136 54.716 54.840 0.020 0.000 0.884 53 L CB 0.133 42.206 42.059 0.024 0.000 1.065 53 L HN 0.036 nan 8.230 nan 0.000 0.457 54 Q N 1.118 120.929 119.800 0.018 0.000 2.459 54 Q HA -0.151 4.189 4.340 0.000 0.000 0.322 54 Q C -0.776 175.248 176.000 0.040 0.000 1.427 54 Q CA 0.965 56.782 55.803 0.025 0.000 0.861 54 Q CB -1.755 27.001 28.738 0.029 0.000 1.137 54 Q HN 0.464 nan 8.270 nan 0.000 0.394 55 L N 0.262 121.497 121.223 0.020 0.000 2.334 55 L HA 0.517 4.857 4.340 0.000 0.000 0.273 55 L C 0.911 177.784 176.870 0.005 0.000 1.013 55 L CA -0.797 54.058 54.840 0.025 0.000 0.816 55 L CB 1.496 43.513 42.059 -0.070 0.000 1.278 55 L HN 0.013 nan 8.230 nan 0.000 0.431 56 R N 0.579 121.106 120.500 0.044 0.000 2.357 56 R HA 0.332 4.672 4.340 0.000 0.000 0.296 56 R C 0.264 176.560 176.300 -0.007 0.000 1.052 56 R CA -0.463 55.658 56.100 0.034 0.000 0.988 56 R CB 1.120 31.463 30.300 0.073 0.000 1.025 56 R HN 0.832 nan 8.270 nan 0.000 0.469 57 G N 1.380 110.169 108.800 -0.018 0.000 2.353 57 G HA2 0.049 4.009 3.960 0.000 0.000 0.239 57 G HA3 0.049 4.009 3.960 0.000 0.000 0.239 57 G C -0.630 174.262 174.900 -0.015 0.000 1.295 57 G CA 0.157 45.235 45.100 -0.036 0.000 0.884 57 G HN 0.576 nan 8.290 nan 0.000 0.537 58 D N -0.059 120.321 120.400 -0.033 0.000 2.947 58 D HA 0.315 4.956 4.640 0.000 0.000 0.224 58 D C 0.596 176.903 176.300 0.011 0.000 1.230 58 D CA -0.351 53.656 54.000 0.012 0.000 0.871 58 D CB 1.976 42.831 40.800 0.092 0.000 1.671 58 D HN 0.417 nan 8.370 nan 0.000 0.507 59 V N 0.829 120.743 119.914 -0.001 0.000 3.643 59 V HA 0.708 4.828 4.120 0.000 0.000 0.280 59 V C 0.701 176.771 176.094 -0.040 0.000 1.351 59 V CA 0.689 62.977 62.300 -0.019 0.000 1.073 59 V CB 0.184 31.960 31.823 -0.078 0.000 0.863 59 V HN 0.512 nan 8.190 nan 0.000 0.436 60 G N 0.183 108.968 108.800 -0.025 0.000 2.718 60 G HA2 0.674 4.634 3.960 0.000 0.000 0.295 60 G HA3 0.674 4.634 3.960 0.000 0.000 0.295 60 G C -2.228 172.709 174.900 0.062 0.000 1.421 60 G CA -0.639 44.456 45.100 -0.008 0.000 0.902 60 G HN 0.314 nan 8.290 nan 0.000 0.501 61 L N 0.698 121.957 121.223 0.061 0.000 2.505 61 L HA 0.880 5.220 4.340 0.000 0.000 0.259 61 L C -0.467 176.400 176.870 -0.004 0.000 0.952 61 L CA -0.494 54.371 54.840 0.042 0.000 0.840 61 L CB 2.094 44.184 42.059 0.052 0.000 1.358 61 L HN 1.127 nan 8.230 nan 0.000 0.409 62 A N 2.837 125.622 122.820 -0.057 0.000 2.350 62 A HA 0.787 5.108 4.320 0.000 0.000 0.324 62 A C 0.845 178.362 177.584 -0.111 0.000 1.118 62 A CA -0.034 51.965 52.037 -0.063 0.000 0.783 62 A CB 1.493 20.491 19.000 -0.002 0.000 1.236 62 A HN 1.294 nan 8.150 nan 0.000 0.457 63 A N 2.472 125.243 122.820 -0.083 0.000 1.958 63 A HA -0.056 4.264 4.320 0.000 0.000 0.221 63 A C -0.462 177.072 177.584 -0.084 0.000 1.178 63 A CA 2.368 54.359 52.037 -0.077 0.000 0.642 63 A CB -1.596 17.376 19.000 -0.047 0.000 0.816 63 A HN 0.589 nan 8.150 nan 0.000 0.453 64 P HA -0.168 nan 4.420 nan 0.000 0.219 64 P C 1.224 178.454 177.300 -0.116 0.000 1.146 64 P CA 1.314 64.369 63.100 -0.076 0.000 0.808 64 P CB -0.123 31.549 31.700 -0.048 0.000 0.779 65 Q N -1.203 118.484 119.800 -0.188 0.000 2.437 65 Q HA -0.007 4.333 4.340 0.000 0.000 0.210 65 Q C 1.194 177.104 176.000 -0.149 0.000 0.972 65 Q CA 0.716 56.399 55.803 -0.199 0.000 0.903 65 Q CB -0.280 28.294 28.738 -0.273 0.000 0.967 65 Q HN 0.355 nan 8.270 nan 0.000 0.486 66 L N -0.264 120.880 121.223 -0.131 0.000 2.769 66 L HA 0.158 4.498 4.340 0.000 0.000 0.240 66 L C -0.213 176.610 176.870 -0.078 0.000 1.163 66 L CA -0.251 54.519 54.840 -0.117 0.000 0.962 66 L CB 0.436 42.421 42.059 -0.123 0.000 1.258 66 L HN 0.069 nan 8.230 nan 0.000 0.513 67 D N 1.271 121.630 120.400 -0.067 0.000 2.907 67 D HA -0.208 4.432 4.640 0.000 0.000 0.226 67 D C -0.322 175.957 176.300 -0.035 0.000 1.141 67 D CA 0.767 54.740 54.000 -0.045 0.000 0.779 67 D CB -0.968 39.810 40.800 -0.037 0.000 1.095 67 D HN 0.297 nan 8.370 nan 0.000 0.430 68 I N 0.677 121.224 120.570 -0.039 0.000 2.437 68 I HA 0.128 4.298 4.170 0.000 0.000 0.279 68 I C 0.525 176.630 176.117 -0.020 0.000 1.028 68 I CA -0.603 60.682 61.300 -0.025 0.000 1.142 68 I CB 1.723 39.708 38.000 -0.025 0.000 1.266 68 I HN -0.064 nan 8.210 nan 0.000 0.461 69 S N 6.908 122.601 115.700 -0.011 0.000 4.175 69 S HA 0.240 4.710 4.470 0.000 0.000 0.193 69 S C -0.103 174.500 174.600 0.005 0.000 1.373 69 S CA -0.085 58.112 58.200 -0.004 0.000 0.908 69 S CB -0.689 62.509 63.200 -0.002 0.000 1.547 69 S HN 0.445 nan 8.310 nan 0.000 0.440 70 K N 1.517 121.921 120.400 0.007 0.000 2.435 70 K HA 0.382 4.702 4.320 0.000 0.000 0.251 70 K C -0.505 176.108 176.600 0.021 0.000 0.954 70 K CA -0.929 55.371 56.287 0.022 0.000 0.820 70 K CB 1.550 34.069 32.500 0.033 0.000 1.292 70 K HN 0.200 nan 8.250 nan 0.000 0.436 71 R N 2.282 122.806 120.500 0.040 0.000 3.710 71 R HA 0.263 4.603 4.340 0.000 0.000 0.201 71 R C -0.427 175.885 176.300 0.020 0.000 1.641 71 R CA 0.217 56.342 56.100 0.041 0.000 1.390 71 R CB -0.710 29.630 30.300 0.067 0.000 1.341 71 R HN 0.367 nan 8.270 nan 0.000 0.728 72 I N 3.511 124.055 120.570 -0.044 0.000 2.499 72 I HA 0.426 4.596 4.170 0.000 0.000 0.288 72 I C -0.098 175.919 176.117 -0.166 0.000 1.048 72 I CA -1.052 60.139 61.300 -0.182 0.000 1.062 72 I CB 1.846 39.736 38.000 -0.183 0.000 1.238 72 I HN 0.305 nan 8.210 nan 0.000 0.426 73 I N 2.640 123.082 120.570 -0.214 0.000 2.828 73 I HA 0.996 5.166 4.170 0.000 0.000 0.302 73 I C -0.894 175.115 176.117 -0.178 0.000 1.101 73 I CA -0.689 60.527 61.300 -0.141 0.000 1.031 73 I CB 2.341 40.293 38.000 -0.080 0.000 1.231 73 I HN 0.549 nan 8.210 nan 0.000 0.427 74 A N 4.499 127.255 122.820 -0.107 0.000 2.371 74 A HA 0.868 5.188 4.320 0.000 0.000 0.311 74 A C -0.731 176.822 177.584 -0.050 0.000 1.068 74 A CA -0.561 51.424 52.037 -0.087 0.000 0.744 74 A CB 1.789 20.763 19.000 -0.044 0.000 1.239 74 A HN 1.312 nan 8.150 nan 0.000 0.435 75 V N -0.196 119.686 119.914 -0.054 0.000 2.841 75 V HA 0.822 4.942 4.120 0.000 0.000 0.310 75 V C -0.930 175.184 176.094 0.032 0.000 1.090 75 V CA -0.604 61.670 62.300 -0.043 0.000 0.930 75 V CB 1.690 33.447 31.823 -0.109 0.000 1.014 75 V HN 1.109 nan 8.190 nan 0.000 0.425 76 H N 2.377 121.392 119.070 -0.092 0.000 2.852 76 H HA 0.678 5.234 4.556 0.000 0.000 0.274 76 H C -1.530 173.749 175.328 -0.081 0.000 1.321 76 H CA -0.247 55.758 56.048 -0.072 0.000 1.582 76 H CB 1.338 31.069 29.762 -0.052 0.000 1.699 76 H HN 0.738 nan 8.280 nan 0.000 0.546 77 V N 7.211 126.972 119.914 -0.255 0.000 2.364 77 V HA 0.330 4.451 4.120 0.000 0.000 0.272 77 V C -1.766 174.210 176.094 -0.196 0.000 1.036 77 V CA -1.342 60.823 62.300 -0.224 0.000 0.880 77 V CB 1.005 32.671 31.823 -0.261 0.000 0.991 77 V HN 0.657 nan 8.190 nan 0.000 0.460 89 L N 1.887 123.049 121.223 -0.103 0.000 2.562 89 L HA 0.848 5.188 4.340 0.000 0.000 0.266 89 L C -1.439 175.376 176.870 -0.092 0.000 0.949 89 L CA 0.160 54.948 54.840 -0.086 0.000 0.879 89 L CB 2.059 44.060 42.059 -0.095 0.000 1.278 89 L HN 0.289 nan 8.230 nan 0.000 0.404 90 S N 3.355 119.037 115.700 -0.029 0.000 2.673 90 S HA 0.823 5.293 4.470 0.000 0.000 0.256 90 S C -0.896 173.726 174.600 0.036 0.000 1.141 90 S CA 0.093 58.334 58.200 0.069 0.000 1.109 90 S CB 0.704 64.027 63.200 0.204 0.000 1.101 90 S HN 0.977 nan 8.310 nan 0.000 0.471 91 T N 2.553 117.101 114.554 -0.010 0.000 2.700 91 T HA 0.546 4.896 4.350 0.000 0.000 0.307 91 T C -1.880 172.766 174.700 -0.090 0.000 1.580 91 T CA -0.327 61.750 62.100 -0.039 0.000 0.992 91 T CB 1.167 69.989 68.868 -0.077 0.000 1.577 91 T HN 0.413 nan 8.240 nan 0.000 0.496 92 V N 3.031 122.902 119.914 -0.071 0.000 2.495 92 V HA 0.608 4.729 4.120 0.000 0.000 0.298 92 V C -0.227 175.745 176.094 -0.203 0.000 1.031 92 V CA -0.641 61.571 62.300 -0.147 0.000 0.871 92 V CB 1.484 33.264 31.823 -0.071 0.000 0.988 92 V HN 0.800 nan 8.190 nan 0.000 0.432 93 M N 5.076 124.459 119.600 -0.361 0.000 2.227 93 M HA 0.539 5.019 4.480 0.000 0.000 0.335 93 M C -1.576 174.600 176.300 -0.206 0.000 1.053 93 M CA -0.401 54.728 55.300 -0.285 0.000 0.973 93 M CB 1.735 34.040 32.600 -0.493 0.000 1.623 93 M HN 0.530 nan 8.290 nan 0.000 0.434 94 Y N 2.351 122.800 120.300 0.248 0.000 2.341 94 Y HA 0.305 4.855 4.550 0.000 0.000 0.337 94 Y C 0.529 176.615 175.900 0.310 0.000 1.014 94 Y CA -0.662 57.574 58.100 0.226 0.000 1.111 94 Y CB 0.984 39.571 38.460 0.211 0.000 1.194 94 Y HN 0.726 nan 8.280 nan 0.000 0.462 95 N N 1.283 120.169 118.700 0.310 0.000 2.725 95 N HA -0.147 4.593 4.740 0.000 0.000 0.251 95 N C -2.865 172.826 175.510 0.303 0.000 1.031 95 N CA 0.266 53.485 53.050 0.281 0.000 0.720 95 N CB -1.119 37.550 38.487 0.304 0.000 0.930 95 N HN 0.393 nan 8.380 nan 0.000 0.543 96 P HA 0.124 nan 4.420 nan 0.000 0.275 96 P C -0.231 177.161 177.300 0.154 0.000 1.228 96 P CA 0.298 63.520 63.100 0.204 0.000 0.786 96 P CB 0.864 32.624 31.700 0.099 0.000 0.927 97 K N 2.325 122.814 120.400 0.149 0.000 2.501 97 K HA 0.552 4.873 4.320 0.000 0.000 0.252 97 K C -0.669 175.992 176.600 0.102 0.000 0.934 97 K CA -1.008 55.347 56.287 0.114 0.000 0.797 97 K CB 1.635 34.201 32.500 0.110 0.000 1.270 97 K HN 0.275 nan 8.250 nan 0.000 0.431 98 I N 4.307 124.933 120.570 0.093 0.000 2.337 98 I HA 0.046 4.217 4.170 0.000 0.000 0.291 98 I C 1.120 177.291 176.117 0.090 0.000 1.046 98 I CA -0.523 60.836 61.300 0.097 0.000 1.324 98 I CB 0.625 38.692 38.000 0.112 0.000 1.409 98 I HN 0.573 nan 8.210 nan 0.000 0.494 99 L N 4.906 126.172 121.223 0.071 0.000 2.209 99 L HA 0.062 4.402 4.340 0.000 0.000 0.207 99 L C 0.805 177.693 176.870 0.029 0.000 1.094 99 L CA 0.509 55.376 54.840 0.046 0.000 0.790 99 L CB -0.309 41.766 42.059 0.027 0.000 0.932 99 L HN 0.767 nan 8.230 nan 0.000 0.447 100 S N -1.351 114.368 115.700 0.032 0.000 2.587 100 S HA 0.496 4.966 4.470 0.000 0.000 0.269 100 S C -1.145 173.456 174.600 0.002 0.000 1.154 100 S CA -0.956 57.220 58.200 -0.040 0.000 0.824 100 S CB 2.157 65.309 63.200 -0.079 0.000 1.118 100 S HN 0.307 nan 8.310 nan 0.000 0.462 101 H N -0.899 118.104 119.070 -0.112 0.000 3.008 101 H HA 0.717 5.273 4.556 0.000 0.000 0.354 101 H C -0.786 174.428 175.328 -0.190 0.000 1.252 101 H CA -0.500 55.447 56.048 -0.168 0.000 1.117 101 H CB 1.004 30.553 29.762 -0.356 0.000 1.857 101 H HN 0.929 nan 8.280 nan 0.000 0.547 102 S N 0.167 115.868 115.700 0.002 0.000 2.601 102 S HA 0.190 4.660 4.470 0.000 0.000 0.271 102 S C 1.201 175.821 174.600 0.034 0.000 1.305 102 S CA -0.322 57.871 58.200 -0.011 0.000 1.022 102 S CB 1.507 64.731 63.200 0.040 0.000 0.940 102 S HN 0.449 nan 8.310 nan 0.000 0.525 103 V N 1.249 121.166 119.914 0.006 0.000 2.295 103 V HA -0.131 3.989 4.120 0.000 0.000 0.246 103 V C 1.721 177.871 176.094 0.093 0.000 1.049 103 V CA 1.883 64.211 62.300 0.046 0.000 1.024 103 V CB -1.010 30.821 31.823 0.013 0.000 0.648 103 V HN 0.991 nan 8.190 nan 0.000 0.447 104 Q N 0.980 120.821 119.800 0.068 0.000 2.300 104 Q HA -0.007 4.334 4.340 0.000 0.000 0.280 104 Q C -0.781 175.277 176.000 0.098 0.000 1.033 104 Q CA 0.210 56.052 55.803 0.064 0.000 0.903 104 Q CB 0.438 29.200 28.738 0.040 0.000 1.195 104 Q HN 0.479 nan 8.270 nan 0.000 0.386 105 D N 2.077 122.520 120.400 0.072 0.000 2.442 105 D HA 0.633 5.273 4.640 0.000 0.000 0.254 105 D C -1.066 175.235 176.300 0.002 0.000 1.069 105 D CA -0.453 53.578 54.000 0.052 0.000 1.017 105 D CB 1.926 42.740 40.800 0.023 0.000 1.172 105 D HN 0.371 nan 8.370 nan 0.000 0.561 106 V N -0.712 119.184 119.914 -0.030 0.000 3.242 106 V HA 0.667 4.788 4.120 0.000 0.000 0.298 106 V C -1.602 174.445 176.094 -0.079 0.000 1.352 106 V CA -0.495 61.775 62.300 -0.050 0.000 1.052 106 V CB 1.852 33.664 31.823 -0.019 0.000 1.101 106 V HN 1.017 nan 8.190 nan 0.000 0.446 107 C N 3.357 122.593 119.300 -0.106 0.000 3.170 107 C HA 0.704 5.164 4.460 0.000 0.000 0.319 107 C C -0.961 173.971 174.990 -0.096 0.000 1.260 107 C CA -1.103 57.850 59.018 -0.107 0.000 1.374 107 C CB 0.523 28.154 27.740 -0.182 0.000 1.739 107 C HN 1.016 nan 8.230 nan 0.000 0.479 108 L N 2.866 124.078 121.223 -0.018 0.000 2.367 108 L HA 0.395 4.735 4.340 0.000 0.000 0.275 108 L C 1.726 178.626 176.870 0.051 0.000 1.129 108 L CA 0.719 55.557 54.840 -0.002 0.000 0.839 108 L CB 1.078 43.150 42.059 0.022 0.000 1.133 108 L HN 1.143 nan 8.230 nan 0.000 0.453 109 G N 2.196 111.016 108.800 0.034 0.000 2.450 109 G HA2 -0.232 3.728 3.960 0.000 0.000 0.220 109 G HA3 -0.232 3.728 3.960 0.000 0.000 0.220 109 G C 1.078 176.152 174.900 0.291 0.000 1.130 109 G CA 0.662 45.861 45.100 0.165 0.000 0.760 109 G HN 0.889 nan 8.290 nan 0.000 0.557 110 E N 0.129 120.420 120.200 0.152 0.000 2.489 110 E HA 0.393 4.743 4.350 0.000 0.000 0.193 110 E C 1.272 177.951 176.600 0.133 0.000 1.057 110 E CA 0.136 56.614 56.400 0.131 0.000 0.866 110 E CB -0.150 29.578 29.700 0.048 0.000 0.916 110 E HN 0.474 nan 8.360 nan 0.000 0.500 111 G N 0.686 109.589 108.800 0.172 0.000 2.632 111 G HA2 -0.271 3.690 3.960 0.000 0.000 0.224 111 G HA3 -0.271 3.690 3.960 0.000 0.000 0.224 111 G C -0.844 174.061 174.900 0.008 0.000 1.341 111 G CA -0.163 45.008 45.100 0.120 0.000 0.880 111 G HN 0.302 nan 8.290 nan 0.000 0.566 112 E N -0.930 119.198 120.200 -0.119 0.000 2.336 112 E HA 0.641 4.991 4.350 0.000 0.000 0.267 112 E C 0.412 176.565 176.600 -0.744 0.000 0.906 112 E CA -0.374 55.803 56.400 -0.372 0.000 0.781 112 E CB 1.978 31.452 29.700 -0.377 0.000 1.261 112 E HN 1.003 nan 8.360 nan 0.000 0.436 113 G N -0.298 108.141 108.800 -0.601 0.000 3.105 113 G HA2 0.626 4.586 3.960 0.000 0.000 0.277 113 G HA3 0.626 4.586 3.960 0.000 0.000 0.277 113 G C -1.529 173.249 174.900 -0.203 0.000 1.375 113 G CA -0.443 44.391 45.100 -0.445 0.000 0.962 113 G HN 0.582 nan 8.290 nan 0.000 0.541 114 C N -0.555 118.815 119.300 0.117 0.000 3.199 114 C HA 0.379 4.840 4.460 0.000 0.000 0.392 114 C C 0.686 175.828 174.990 0.254 0.000 1.050 114 C CA -0.567 58.628 59.018 0.296 0.000 1.222 114 C CB 0.483 28.587 27.740 0.608 0.000 1.595 114 C HN 0.640 nan 8.230 nan 0.000 0.560 115 L N 3.274 124.622 121.223 0.207 0.000 2.456 115 L HA 0.090 4.430 4.340 0.000 0.000 0.224 115 L C 2.233 179.187 176.870 0.141 0.000 1.148 115 L CA 1.588 56.524 54.840 0.160 0.000 0.825 115 L CB -0.154 42.002 42.059 0.161 0.000 0.937 115 L HN 0.778 nan 8.230 nan 0.000 0.450 116 S N -1.770 114.034 115.700 0.173 0.000 2.575 116 S HA 0.182 4.653 4.470 0.000 0.000 0.215 116 S C 0.469 175.180 174.600 0.185 0.000 0.966 116 S CA -0.081 58.203 58.200 0.140 0.000 0.911 116 S CB 0.312 63.583 63.200 0.118 0.000 0.780 116 S HN 0.018 nan 8.310 nan 0.000 0.514 117 V N 2.776 122.837 119.914 0.245 0.000 2.350 117 V HA 0.310 4.430 4.120 0.000 0.000 0.285 117 V C -0.525 175.678 176.094 0.182 0.000 1.014 117 V CA -0.688 61.764 62.300 0.253 0.000 0.831 117 V CB 1.579 33.670 31.823 0.445 0.000 1.000 117 V HN 0.161 nan 8.190 nan 0.000 0.433 118 D N 5.324 125.792 120.400 0.113 0.000 2.706 118 D HA 0.183 4.824 4.640 0.000 0.000 0.236 118 D C 0.569 176.906 176.300 0.062 0.000 1.231 118 D CA 0.068 54.117 54.000 0.082 0.000 0.828 118 D CB 0.448 41.282 40.800 0.058 0.000 1.015 118 D HN 0.682 nan 8.370 nan 0.000 0.484 119 R N -0.718 119.827 120.500 0.075 0.000 2.739 119 R HA 0.455 4.795 4.340 0.000 0.000 0.271 119 R C -1.434 174.926 176.300 0.100 0.000 1.010 119 R CA -0.868 55.264 56.100 0.052 0.000 0.897 119 R CB 1.254 31.551 30.300 -0.005 0.000 1.236 119 R HN -0.273 nan 8.270 nan 0.000 0.466 120 D N 1.331 121.783 120.400 0.085 0.000 2.295 120 D HA 0.288 4.928 4.640 0.000 0.000 0.248 120 D C -0.859 175.511 176.300 0.117 0.000 1.154 120 D CA -0.421 53.648 54.000 0.115 0.000 0.857 120 D CB 1.482 42.330 40.800 0.080 0.000 1.117 120 D HN 0.364 nan 8.370 nan 0.000 0.468 121 V N 5.665 125.703 119.914 0.205 0.000 2.305 121 V HA 0.368 4.488 4.120 0.000 0.000 0.275 121 V C -1.998 174.209 176.094 0.188 0.000 1.020 121 V CA -1.528 60.870 62.300 0.164 0.000 0.811 121 V CB 0.689 32.594 31.823 0.138 0.000 1.031 121 V HN 0.604 nan 8.190 nan 0.000 0.439 122 P HA 0.574 nan 4.420 nan 0.000 0.272 122 P C 0.376 177.567 177.300 -0.181 0.000 1.223 122 P CA 0.604 63.742 63.100 0.064 0.000 0.784 122 P CB 0.850 32.662 31.700 0.187 0.000 0.923 123 G N 0.203 108.667 108.800 -0.560 0.000 2.375 123 G HA2 -0.006 3.954 3.960 0.000 0.000 0.663 123 G HA3 -0.006 3.954 3.960 0.000 0.000 0.663 123 G C -1.683 172.937 174.900 -0.467 0.000 1.391 123 G CA -0.989 43.564 45.100 -0.912 0.000 0.949 123 G HN 0.320 nan 8.290 nan 0.000 0.646 124 Y N -0.582 119.501 120.300 -0.363 0.000 2.319 124 Y HA 0.449 4.999 4.550 0.000 0.000 0.328 124 Y C 0.894 176.767 175.900 -0.045 0.000 1.133 124 Y CA -0.874 57.146 58.100 -0.133 0.000 1.265 124 Y CB 1.787 40.194 38.460 -0.088 0.000 1.218 124 Y HN 0.319 nan 8.280 nan 0.000 0.508 125 V N 5.280 125.303 119.914 0.182 0.000 2.293 125 V HA 0.152 4.272 4.120 0.000 0.000 0.275 125 V C -0.334 175.757 176.094 -0.005 0.000 1.021 125 V CA -0.796 61.569 62.300 0.110 0.000 0.815 125 V CB 0.824 32.743 31.823 0.160 0.000 1.025 125 V HN 0.481 nan 8.190 nan 0.000 0.448 126 V N 6.969 126.850 119.914 -0.055 0.000 2.488 126 V HA 0.477 4.597 4.120 0.000 0.000 0.277 126 V C 0.482 176.426 176.094 -0.251 0.000 1.046 126 V CA -0.185 62.044 62.300 -0.118 0.000 0.986 126 V CB 0.802 32.578 31.823 -0.077 0.000 0.989 126 V HN 0.827 nan 8.190 nan 0.000 0.475 127 R N 2.069 122.429 120.500 -0.235 0.000 2.922 127 R HA 0.556 4.897 4.340 0.000 0.000 0.256 127 R C -0.931 175.213 176.300 -0.261 0.000 1.138 127 R CA -1.159 54.731 56.100 -0.350 0.000 0.995 127 R CB 1.523 31.676 30.300 -0.245 0.000 1.226 127 R HN 0.748 nan 8.270 nan 0.000 0.481 128 H N 0.282 119.294 119.070 -0.098 0.000 2.683 128 H HA 0.022 4.578 4.556 0.000 0.000 0.339 128 H C 0.669 175.991 175.328 -0.010 0.000 1.081 128 H CA -0.240 55.783 56.048 -0.042 0.000 1.432 128 H CB 0.982 30.720 29.762 -0.039 0.000 1.462 128 H HN 0.531 nan 8.280 nan 0.000 0.557 129 N N 1.979 120.759 118.700 0.133 0.000 2.270 129 N HA -0.099 4.642 4.740 0.000 0.000 0.181 129 N C -0.577 174.979 175.510 0.076 0.000 1.016 129 N CA 1.091 54.187 53.050 0.075 0.000 0.870 129 N CB 0.395 38.913 38.487 0.052 0.000 0.979 129 N HN 0.489 nan 8.380 nan 0.000 0.431 130 K N 0.064 120.523 120.400 0.098 0.000 2.427 130 K HA 0.434 4.754 4.320 0.000 0.000 0.252 130 K C -1.019 175.640 176.600 0.098 0.000 0.931 130 K CA -0.733 55.598 56.287 0.075 0.000 0.793 130 K CB 2.514 35.041 32.500 0.046 0.000 1.211 130 K HN 0.112 nan 8.250 nan 0.000 0.426 131 I N -1.848 118.771 120.570 0.082 0.000 2.894 131 I HA 0.488 4.658 4.170 0.000 0.000 0.302 131 I C -0.981 175.175 176.117 0.065 0.000 1.188 131 I CA -0.712 60.644 61.300 0.093 0.000 1.014 131 I CB 2.579 40.645 38.000 0.109 0.000 1.242 131 I HN 0.278 nan 8.210 nan 0.000 0.430 132 T N 4.091 118.682 114.554 0.061 0.000 2.770 132 T HA 0.618 4.968 4.350 0.000 0.000 0.283 132 T C -0.417 174.325 174.700 0.069 0.000 0.988 132 T CA -0.423 61.708 62.100 0.051 0.000 0.957 132 T CB 1.608 70.493 68.868 0.027 0.000 0.930 132 T HN 0.419 nan 8.240 nan 0.000 0.443 133 V N 3.491 123.459 119.914 0.090 0.000 2.604 133 V HA 0.695 4.816 4.120 0.000 0.000 0.305 133 V C 0.081 176.267 176.094 0.154 0.000 1.043 133 V CA -0.950 61.425 62.300 0.125 0.000 0.888 133 V CB 2.090 33.997 31.823 0.140 0.000 0.995 133 V HN 1.005 nan 8.190 nan 0.000 0.429 134 S N 4.312 120.088 115.700 0.127 0.000 2.501 134 S HA 0.937 5.407 4.470 0.000 0.000 0.301 134 S C -0.981 173.710 174.600 0.152 0.000 1.096 134 S CA -0.559 57.667 58.200 0.043 0.000 1.063 134 S CB 1.717 64.894 63.200 -0.039 0.000 1.042 134 S HN 1.117 nan 8.310 nan 0.000 0.494 135 Y N -1.079 119.187 120.300 -0.057 0.000 2.713 135 Y HA 0.775 5.325 4.550 0.000 0.000 0.335 135 Y C -2.184 173.674 175.900 -0.069 0.000 1.222 135 Y CA -2.007 56.110 58.100 0.029 0.000 1.061 135 Y CB 0.494 39.016 38.460 0.103 0.000 1.314 135 Y HN 0.514 nan 8.280 nan 0.000 0.453 136 F N 2.213 122.374 119.950 0.352 0.000 2.443 136 F HA 0.421 4.948 4.527 0.000 0.000 0.335 136 F C 0.152 176.263 175.800 0.518 0.000 1.104 136 F CA -0.530 57.629 58.000 0.265 0.000 1.013 136 F CB 1.299 40.411 39.000 0.187 0.000 1.136 136 F HN 0.685 nan 8.300 nan 0.000 0.470 137 D N 1.224 121.962 120.400 0.565 0.000 2.440 137 D HA 0.098 4.738 4.640 0.000 0.000 0.269 137 D C 1.221 177.736 176.300 0.358 0.000 1.249 137 D CA -0.478 53.855 54.000 0.554 0.000 1.055 137 D CB 0.428 41.490 40.800 0.437 0.000 1.104 137 D HN 0.611 nan 8.370 nan 0.000 0.561 138 M N -0.845 118.930 119.600 0.292 0.000 2.346 138 M HA -0.092 4.388 4.480 0.000 0.000 0.263 138 M C 1.468 177.749 176.300 -0.031 0.000 1.064 138 M CA 1.593 56.935 55.300 0.071 0.000 1.083 138 M CB -0.122 32.575 32.600 0.162 0.000 1.399 138 M HN 0.588 nan 8.290 nan 0.000 0.435 139 A N -1.188 121.667 122.820 0.058 0.000 2.275 139 A HA 0.417 4.737 4.320 0.000 0.000 0.212 139 A C 1.467 179.072 177.584 0.035 0.000 1.201 139 A CA 0.601 52.658 52.037 0.034 0.000 0.843 139 A CB -0.412 18.626 19.000 0.062 0.000 0.873 139 A HN 0.638 nan 8.150 nan 0.000 0.492 140 G N -0.547 108.296 108.800 0.072 0.000 2.141 140 G HA2 -0.184 3.776 3.960 0.000 0.000 0.242 140 G HA3 -0.184 3.776 3.960 0.000 0.000 0.242 140 G C -0.251 174.815 174.900 0.276 0.000 0.982 140 G CA 0.205 45.388 45.100 0.138 0.000 0.662 140 G HN 0.450 nan 8.290 nan 0.000 0.527 141 E N 0.388 120.698 120.200 0.183 0.000 2.249 141 E HA 0.377 4.727 4.350 0.000 0.000 0.280 141 E C 0.367 176.902 176.600 -0.109 0.000 1.016 141 E CA -0.525 55.897 56.400 0.036 0.000 0.830 141 E CB 1.552 31.227 29.700 -0.042 0.000 1.081 141 E HN 0.419 nan 8.360 nan 0.000 0.395 142 K N 2.379 122.580 120.400 -0.333 0.000 2.218 142 K HA 0.157 4.478 4.320 0.000 0.000 0.276 142 K C -0.516 175.656 176.600 -0.714 0.000 1.022 142 K CA -0.210 55.695 56.287 -0.637 0.000 0.946 142 K CB 0.552 32.659 32.500 -0.655 0.000 1.000 142 K HN 0.460 nan 8.250 nan 0.000 0.468 143 H N 2.292 120.964 119.070 -0.662 0.000 2.768 143 H HA 0.266 4.822 4.556 0.000 0.000 0.371 143 H C -1.076 173.967 175.328 -0.475 0.000 1.151 143 H CA -0.863 54.829 56.048 -0.594 0.000 1.165 143 H CB 2.116 31.334 29.762 -0.907 0.000 1.722 143 H HN 0.431 nan 8.280 nan 0.000 0.543 144 K N 2.594 122.919 120.400 -0.125 0.000 2.579 144 K HA 0.401 4.721 4.320 0.000 0.000 0.250 144 K C -1.280 175.335 176.600 0.025 0.000 0.952 144 K CA -0.597 55.658 56.287 -0.053 0.000 0.857 144 K CB 1.067 33.528 32.500 -0.065 0.000 1.123 144 K HN 0.404 nan 8.250 nan 0.000 0.433 145 V N 0.825 120.792 119.914 0.088 0.000 2.769 145 V HA 0.647 4.767 4.120 0.000 0.000 0.312 145 V C -0.768 175.370 176.094 0.075 0.000 1.061 145 V CA -1.130 61.230 62.300 0.099 0.000 0.931 145 V CB 1.744 33.664 31.823 0.163 0.000 1.010 145 V HN 0.707 nan 8.190 nan 0.000 0.433 146 R N 3.353 123.884 120.500 0.052 0.000 2.229 146 R HA 0.737 5.077 4.340 0.000 0.000 0.332 146 R C -1.076 175.246 176.300 0.037 0.000 0.989 146 R CA -0.442 55.682 56.100 0.040 0.000 0.842 146 R CB 1.403 31.719 30.300 0.026 0.000 1.119 146 R HN 0.721 nan 8.270 nan 0.000 0.456 147 L N 3.247 124.492 121.223 0.037 0.000 2.319 147 L HA 0.632 4.972 4.340 0.000 0.000 0.267 147 L C -0.135 176.752 176.870 0.029 0.000 1.011 147 L CA -0.881 53.974 54.840 0.026 0.000 0.818 147 L CB 1.847 43.915 42.059 0.015 0.000 1.316 147 L HN 0.599 nan 8.230 nan 0.000 0.432 148 K N 0.059 120.474 120.400 0.025 0.000 2.548 148 K HA 0.556 4.876 4.320 0.000 0.000 0.282 148 K C -0.620 176.003 176.600 0.039 0.000 1.006 148 K CA -0.857 55.450 56.287 0.033 0.000 0.892 148 K CB 1.841 34.359 32.500 0.030 0.000 1.499 148 K HN 0.729 nan 8.250 nan 0.000 0.433 149 N N -0.952 117.776 118.700 0.047 0.000 1.191 149 N HA -0.389 4.351 4.740 0.000 0.000 0.120 149 N C 0.363 175.941 175.510 0.113 0.000 0.826 149 N CA 1.490 54.580 53.050 0.067 0.000 0.876 149 N CB -1.140 37.385 38.487 0.064 0.000 1.050 149 N HN 0.694 nan 8.380 nan 0.000 0.603 150 Y N 2.157 122.441 120.300 -0.027 0.000 2.165 150 Y HA -0.146 4.404 4.550 0.000 0.000 0.286 150 Y C 2.323 178.201 175.900 -0.035 0.000 1.155 150 Y CA 2.324 60.402 58.100 -0.036 0.000 1.164 150 Y CB -0.463 37.972 38.460 -0.041 0.000 0.978 150 Y HN 0.379 nan 8.280 nan 0.000 0.513 151 E N -0.471 119.693 120.200 -0.061 0.000 2.118 151 E HA -0.216 4.134 4.350 0.000 0.000 0.195 151 E C 2.361 178.893 176.600 -0.113 0.000 0.992 151 E CA 1.041 57.345 56.400 -0.160 0.000 0.804 151 E CB -0.312 29.338 29.700 -0.082 0.000 0.741 151 E HN 0.531 nan 8.360 nan 0.000 0.458 152 A N 1.158 123.956 122.820 -0.037 0.000 1.930 152 A HA -0.150 4.170 4.320 0.000 0.000 0.217 152 A C 2.157 179.728 177.584 -0.022 0.000 1.175 152 A CA 0.927 52.957 52.037 -0.011 0.000 0.627 152 A CB -0.489 18.527 19.000 0.027 0.000 0.815 152 A HN 0.125 nan 8.150 nan 0.000 0.443 153 I N -0.440 120.120 120.570 -0.017 0.000 2.179 153 I HA -0.221 3.950 4.170 0.000 0.000 0.242 153 I C 2.369 178.461 176.117 -0.042 0.000 1.088 153 I CA 1.235 62.531 61.300 -0.006 0.000 1.357 153 I CB -0.374 37.670 38.000 0.074 0.000 1.051 153 I HN 0.156 nan 8.210 nan 0.000 0.409 154 V N 0.456 120.271 119.914 -0.165 0.000 2.287 154 V HA -0.248 3.872 4.120 0.000 0.000 0.248 154 V C 2.430 178.475 176.094 -0.082 0.000 1.053 154 V CA 1.617 63.794 62.300 -0.205 0.000 1.027 154 V CB -0.476 31.110 31.823 -0.395 0.000 0.646 154 V HN 0.243 nan 8.190 nan 0.000 0.447 155 V N -0.504 119.360 119.914 -0.083 0.000 2.407 155 V HA -0.307 3.814 4.120 0.000 0.000 0.248 155 V C 2.440 178.535 176.094 0.001 0.000 1.055 155 V CA 1.987 64.260 62.300 -0.045 0.000 1.049 155 V CB -0.702 31.089 31.823 -0.054 0.000 0.662 155 V HN 0.594 nan 8.190 nan 0.000 0.455 156 Q N -0.877 118.925 119.800 0.003 0.000 2.119 156 Q HA -0.232 4.108 4.340 0.000 0.000 0.201 156 Q C 2.167 178.179 176.000 0.019 0.000 0.972 156 Q CA 1.892 57.695 55.803 -0.001 0.000 0.847 156 Q CB -0.267 28.446 28.738 -0.041 0.000 0.903 156 Q HN 0.840 nan 8.270 nan 0.000 0.433 157 H N 0.567 119.598 119.070 -0.065 0.000 2.321 157 H HA -0.111 4.446 4.556 0.001 0.000 0.300 157 H C 1.772 177.052 175.328 -0.081 0.000 1.087 157 H CA 1.448 57.453 56.048 -0.073 0.000 1.319 157 H CB 0.439 30.171 29.762 -0.050 0.000 1.379 157 H HN 0.092 nan 8.280 nan 0.000 0.501 158 E N 0.522 120.851 120.200 0.215 0.000 2.107 158 E HA -0.108 4.242 4.350 0.000 0.000 0.191 158 E C 2.491 179.159 176.600 0.112 0.000 0.982 158 E CA 0.846 57.376 56.400 0.217 0.000 0.809 158 E CB -0.102 29.677 29.700 0.132 0.000 0.756 158 E HN 0.630 nan 8.360 nan 0.000 0.459 159 I N 1.437 122.037 120.570 0.050 0.000 2.315 159 I HA -0.239 3.931 4.170 0.000 0.000 0.248 159 I C 1.798 177.924 176.117 0.014 0.000 1.117 159 I CA 0.957 62.277 61.300 0.035 0.000 1.404 159 I CB -0.199 37.818 38.000 0.029 0.000 1.071 159 I HN -0.046 nan 8.210 nan 0.000 0.419 160 D N 0.159 120.535 120.400 -0.038 0.000 2.123 160 D HA -0.210 4.430 4.640 0.000 0.000 0.196 160 D C 2.119 178.362 176.300 -0.095 0.000 0.992 160 D CA 1.283 55.226 54.000 -0.094 0.000 0.833 160 D CB -0.316 40.377 40.800 -0.178 0.000 0.954 160 D HN 0.339 nan 8.370 nan 0.000 0.455 161 H N 0.433 119.471 119.070 -0.054 0.000 2.352 161 H HA -0.088 4.468 4.556 0.000 0.000 0.299 161 H C 2.187 177.496 175.328 -0.031 0.000 1.097 161 H CA 1.055 57.074 56.048 -0.047 0.000 1.311 161 H CB -0.346 29.410 29.762 -0.010 0.000 1.377 161 H HN 0.368 nan 8.280 nan 0.000 0.504 162 I N -2.004 118.633 120.570 0.111 0.000 3.444 162 I HA -0.019 4.151 4.170 0.000 0.000 0.287 162 I C 0.514 176.652 176.117 0.036 0.000 1.302 162 I CA 1.072 62.409 61.300 0.060 0.000 1.368 162 I CB -0.194 37.835 38.000 0.049 0.000 1.048 162 I HN -0.004 nan 8.210 nan 0.000 0.487 163 N N 1.063 119.777 118.700 0.022 0.000 2.187 163 N HA 0.269 5.009 4.740 0.000 0.000 0.212 163 N C 0.943 176.444 175.510 -0.015 0.000 1.152 163 N CA 0.407 53.460 53.050 0.004 0.000 0.872 163 N CB 0.953 39.439 38.487 -0.002 0.000 1.025 163 N HN 0.522 nan 8.380 nan 0.000 0.514 164 G N 1.183 109.979 108.800 -0.007 0.000 2.147 164 G HA2 -0.219 3.741 3.960 0.000 0.000 0.244 164 G HA3 -0.219 3.741 3.960 0.000 0.000 0.244 164 G C -0.207 174.645 174.900 -0.081 0.000 1.005 164 G CA -0.128 44.958 45.100 -0.023 0.000 0.713 164 G HN 0.185 nan 8.290 nan 0.000 0.515 165 I N 0.837 121.330 120.570 -0.128 0.000 2.412 165 I HA 0.556 4.726 4.170 0.000 0.000 0.296 165 I C 0.508 176.396 176.117 -0.381 0.000 0.987 165 I CA -0.851 60.300 61.300 -0.248 0.000 1.180 165 I CB 1.429 39.293 38.000 -0.226 0.000 1.340 165 I HN -0.025 nan 8.210 nan 0.000 0.455 166 M N 5.344 124.622 119.600 -0.535 0.000 2.537 166 M HA 0.267 4.747 4.480 0.000 0.000 0.324 166 M C 0.935 176.766 176.300 -0.781 0.000 1.187 166 M CA -0.672 54.183 55.300 -0.742 0.000 0.993 166 M CB 1.320 33.256 32.600 -1.106 0.000 1.666 166 M HN 0.559 nan 8.290 nan 0.000 0.461 167 F N 1.687 121.276 119.950 -0.601 0.000 2.161 167 F HA -0.263 4.264 4.527 0.001 0.000 0.300 167 F C 1.792 177.494 175.800 -0.164 0.000 1.089 167 F CA 1.556 59.394 58.000 -0.269 0.000 1.282 167 F CB -1.444 37.505 39.000 -0.084 0.000 1.010 167 F HN 0.635 nan 8.300 nan 0.000 0.485 168 Y N -0.160 119.553 120.300 -0.978 0.000 2.574 168 Y HA 0.049 4.599 4.550 0.000 0.000 0.294 168 Y C 1.428 177.136 175.900 -0.320 0.000 1.142 168 Y CA 0.325 58.061 58.100 -0.606 0.000 1.314 168 Y CB -1.703 36.313 38.460 -0.739 0.000 0.991 168 Y HN 0.067 nan 8.280 nan 0.000 0.555 169 D N 0.272 120.384 120.400 -0.480 0.000 2.264 169 D HA -0.141 4.499 4.640 0.000 0.000 0.208 169 D C 1.236 177.349 176.300 -0.312 0.000 0.966 169 D CA 1.589 55.365 54.000 -0.373 0.000 0.864 169 D CB -0.344 40.124 40.800 -0.553 0.000 0.933 169 D HN 0.669 nan 8.370 nan 0.000 0.499 170 H N -0.645 118.362 119.070 -0.104 0.000 2.551 170 H HA 0.229 4.786 4.556 0.000 0.000 0.266 170 H C 0.638 175.954 175.328 -0.020 0.000 0.964 170 H CA -0.245 55.769 56.048 -0.056 0.000 1.180 170 H CB 0.499 30.231 29.762 -0.051 0.000 1.408 170 H HN 0.057 nan 8.280 nan 0.000 0.563 171 I N 1.920 122.543 120.570 0.088 0.000 2.556 171 I HA -0.080 4.091 4.170 0.000 0.000 0.284 171 I C 0.529 176.652 176.117 0.011 0.000 1.114 171 I CA -0.300 61.028 61.300 0.046 0.000 1.418 171 I CB 0.429 38.447 38.000 0.031 0.000 1.394 171 I HN 0.267 nan 8.210 nan 0.000 0.552 172 N N 6.908 125.608 118.700 -0.001 0.000 2.402 172 N HA 0.028 4.768 4.740 0.000 0.000 0.259 172 N C 0.789 176.288 175.510 -0.018 0.000 1.167 172 N CA 0.216 53.265 53.050 -0.001 0.000 0.949 172 N CB 0.639 39.132 38.487 0.011 0.000 1.212 172 N HN 0.507 nan 8.380 nan 0.000 0.493 173 K N 2.405 122.797 120.400 -0.013 0.000 2.103 173 K HA -0.161 4.159 4.320 0.000 0.000 0.207 173 K C 1.112 177.710 176.600 -0.004 0.000 1.048 173 K CA 1.358 57.635 56.287 -0.015 0.000 0.930 173 K CB 0.275 32.766 32.500 -0.015 0.000 0.716 173 K HN 0.620 nan 8.250 nan 0.000 0.444 174 E N 0.460 120.662 120.200 0.004 0.000 2.072 174 E HA -0.074 4.276 4.350 0.000 0.000 0.191 174 E C 0.258 176.873 176.600 0.025 0.000 0.985 174 E CA 0.717 57.125 56.400 0.013 0.000 0.801 174 E CB 0.115 29.823 29.700 0.014 0.000 0.750 174 E HN 0.239 nan 8.360 nan 0.000 0.452 175 N N 0.173 118.888 118.700 0.025 0.000 2.750 175 N HA 0.132 4.872 4.740 0.000 0.000 0.253 175 N C -2.366 173.153 175.510 0.016 0.000 1.408 175 N CA -0.917 52.160 53.050 0.045 0.000 0.780 175 N CB 1.499 40.019 38.487 0.056 0.000 1.191 175 N HN -0.081 nan 8.380 nan 0.000 0.511 176 P HA -0.081 nan 4.420 nan 0.000 0.217 176 P C 0.334 177.301 177.300 -0.555 0.000 1.148 176 P CA 1.330 64.268 63.100 -0.270 0.000 0.834 176 P CB 0.082 31.600 31.700 -0.304 0.000 0.783 177 F N -1.792 118.067 119.950 -0.151 0.000 2.684 177 F HA 0.393 4.920 4.527 0.000 0.000 0.298 177 F C 1.091 176.943 175.800 0.087 0.000 1.120 177 F CA -0.838 57.002 58.000 -0.267 0.000 1.332 177 F CB -0.578 38.221 39.000 -0.335 0.000 0.986 177 F HN -0.225 nan 8.300 nan 0.000 0.524 178 A N 1.304 124.247 122.820 0.206 0.000 2.477 178 A HA 0.496 4.816 4.320 0.000 0.000 0.246 178 A C -0.333 177.400 177.584 0.248 0.000 1.078 178 A CA 0.032 52.187 52.037 0.196 0.000 0.770 178 A CB 0.189 19.259 19.000 0.116 0.000 1.011 178 A HN 0.409 nan 8.150 nan 0.000 0.494 179 L N 3.688 125.027 121.223 0.193 0.000 2.345 179 L HA 0.266 4.607 4.340 0.000 0.000 0.274 179 L C -0.060 176.849 176.870 0.065 0.000 0.999 179 L CA -0.503 54.410 54.840 0.121 0.000 0.849 179 L CB 1.466 43.581 42.059 0.093 0.000 1.220 179 L HN 0.777 nan 8.230 nan 0.000 0.422 180 K N 2.698 123.126 120.400 0.046 0.000 2.355 180 K HA 0.110 4.430 4.320 0.000 0.000 0.270 180 K C -0.147 176.466 176.600 0.021 0.000 1.003 180 K CA -0.569 55.738 56.287 0.033 0.000 0.957 180 K CB 0.487 33.005 32.500 0.030 0.000 0.939 180 K HN 0.460 nan 8.250 nan 0.000 0.482 181 E N 0.642 120.856 120.200 0.022 0.000 3.661 181 E HA -0.232 4.119 4.350 0.000 0.000 0.262 181 E C 0.938 177.546 176.600 0.013 0.000 0.817 181 E CA 1.078 57.489 56.400 0.017 0.000 0.977 181 E CB -0.661 29.050 29.700 0.019 0.000 0.854 181 E HN 0.910 nan 8.360 nan 0.000 0.566 182 G N 1.472 110.277 108.800 0.008 0.000 2.195 182 G HA2 -0.298 3.662 3.960 0.000 0.000 0.246 182 G HA3 -0.298 3.662 3.960 0.000 0.000 0.246 182 G C 0.362 175.262 174.900 0.000 0.000 0.984 182 G CA -0.053 45.051 45.100 0.007 0.000 0.633 182 G HN 0.479 nan 8.290 nan 0.000 0.525 183 V N 2.643 122.551 119.914 -0.010 0.000 2.555 183 V HA 0.482 4.602 4.120 0.000 0.000 0.286 183 V C 1.261 177.326 176.094 -0.048 0.000 1.044 183 V CA -0.265 62.018 62.300 -0.030 0.000 1.026 183 V CB 1.274 33.068 31.823 -0.050 0.000 0.981 183 V HN 0.366 nan 8.190 nan 0.000 0.480 184 L N 4.978 126.173 121.223 -0.047 0.000 2.439 184 L HA 0.570 4.910 4.340 0.000 0.000 0.261 184 L C -0.299 176.514 176.870 -0.095 0.000 1.153 184 L CA -0.516 54.291 54.840 -0.054 0.000 0.808 184 L CB 1.103 43.143 42.059 -0.031 0.000 1.126 184 L HN 0.316 nan 8.230 nan 0.000 0.460 185 V N 2.511 122.371 119.914 -0.091 0.000 2.588 185 V HA 0.444 4.564 4.120 0.000 0.000 0.304 185 V C -0.157 175.891 176.094 -0.077 0.000 1.042 185 V CA -0.367 61.861 62.300 -0.120 0.000 0.877 185 V CB 2.132 33.874 31.823 -0.135 0.000 0.996 185 V HN 0.473 nan 8.190 nan 0.000 0.425 186 I N 3.658 124.182 120.570 -0.077 0.000 2.377 186 I HA 0.471 4.641 4.170 0.000 0.000 0.293 186 I C -0.030 176.036 176.117 -0.086 0.000 0.987 186 I CA -0.299 60.956 61.300 -0.074 0.000 1.185 186 I CB 1.714 39.673 38.000 -0.068 0.000 1.341 186 I HN 0.668 nan 8.210 nan 0.000 0.455 187 E N 7.301 127.449 120.200 -0.086 0.000 2.145 187 E HA 0.450 4.800 4.350 0.000 0.000 0.262 187 E C -1.001 175.530 176.600 -0.116 0.000 0.883 187 E CA -0.541 55.812 56.400 -0.078 0.000 0.748 187 E CB 1.137 30.811 29.700 -0.044 0.000 1.140 187 E HN 0.523 nan 8.360 nan 0.000 0.417 188 L N 0.000 121.129 121.223 -0.157 0.000 2.949 188 L HA 0.000 4.340 4.340 0.000 0.000 0.249 188 L CA 0.000 54.721 54.840 -0.199 0.000 0.813 188 L CB 0.000 41.883 42.059 -0.293 0.000 0.961 188 L HN 0.000 nan 8.230 nan 0.000 0.502