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 1rpw_1_B DATA FIRST_RESID 2 DATA SEQUENCE NLKDKILGVA KELFIKNGYN ATTTGEIVKL SESSKGNLYY HFKTKENLFL DATA SEQUENCE EILNIEESKW QEQWKKEQIK AKTNREKFYL YNELSLTTEY YYPLQNAIIE DATA SEQUENCE FYTEYYKTNS INEKMNKLEN KYIDAYHVIF KEGNLNGEWS INDVNAVSKI DATA SEQUENCE AANAVNGIVT FTHEQNINER IKLMNKFSQI FLNGLS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.521 175.510 0.018 0.000 1.280 2 N CA 0.000 53.062 53.050 0.020 0.000 0.885 2 N CB 0.000 38.496 38.487 0.015 0.000 1.341 3 L N -2.536 118.706 121.223 0.032 0.000 2.554 3 L HA 0.250 4.590 4.340 -0.001 0.000 0.226 3 L C 2.069 178.951 176.870 0.020 0.000 1.137 3 L CA 0.287 55.151 54.840 0.040 0.000 0.863 3 L CB -0.007 42.092 42.059 0.066 0.000 0.985 3 L HN 0.244 nan 8.230 nan 0.000 0.451 4 K N 0.542 120.896 120.400 -0.076 0.000 2.031 4 K HA -0.161 4.159 4.320 -0.001 0.000 0.205 4 K C 1.411 178.011 176.600 -0.000 0.000 1.049 4 K CA 1.711 57.865 56.287 -0.222 0.000 0.939 4 K CB -0.051 32.115 32.500 -0.557 0.000 0.717 4 K HN 0.307 nan 8.250 nan 0.000 0.438 5 D N 1.016 121.410 120.400 -0.010 0.000 2.117 5 D HA -0.167 4.472 4.640 -0.001 0.000 0.197 5 D C 1.846 178.152 176.300 0.010 0.000 0.987 5 D CA 1.193 55.200 54.000 0.012 0.000 0.829 5 D CB -0.044 40.761 40.800 0.009 0.000 0.961 5 D HN 0.159 nan 8.370 nan 0.000 0.460 6 K N 0.911 121.318 120.400 0.012 0.000 2.097 6 K HA -0.049 4.270 4.320 -0.001 0.000 0.206 6 K C 2.069 178.670 176.600 0.001 0.000 1.049 6 K CA 0.759 57.051 56.287 0.009 0.000 0.933 6 K CB -0.427 32.082 32.500 0.016 0.000 0.717 6 K HN 0.126 nan 8.250 nan 0.000 0.442 7 I N 0.394 120.975 120.570 0.019 0.000 2.179 7 I HA -0.287 3.883 4.170 -0.001 0.000 0.242 7 I C 2.085 178.156 176.117 -0.078 0.000 1.088 7 I CA 1.132 62.433 61.300 0.001 0.000 1.357 7 I CB -0.256 37.802 38.000 0.097 0.000 1.051 7 I HN 0.138 nan 8.210 nan 0.000 0.409 8 L N 0.397 121.572 121.223 -0.079 0.000 2.012 8 L HA -0.193 4.147 4.340 -0.001 0.000 0.210 8 L C 2.697 179.526 176.870 -0.069 0.000 1.073 8 L CA 1.757 56.525 54.840 -0.120 0.000 0.748 8 L CB -1.342 40.676 42.059 -0.069 0.000 0.891 8 L HN 0.344 nan 8.230 nan 0.000 0.431 9 G N -0.296 108.480 108.800 -0.039 0.000 2.480 9 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.216 9 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.216 9 G C 1.584 176.459 174.900 -0.043 0.000 1.200 9 G CA 1.019 46.103 45.100 -0.027 0.000 0.782 9 G HN 0.190 nan 8.290 nan 0.000 0.554 10 V N 1.706 121.587 119.914 -0.056 0.000 2.332 10 V HA -0.166 3.954 4.120 -0.001 0.000 0.248 10 V C 3.343 179.353 176.094 -0.139 0.000 1.055 10 V CA 2.122 64.375 62.300 -0.078 0.000 1.038 10 V CB -0.994 30.787 31.823 -0.070 0.000 0.651 10 V HN 0.507 nan 8.190 nan 0.000 0.450 11 A N -0.102 122.611 122.820 -0.177 0.000 1.877 11 A HA -0.294 4.026 4.320 -0.001 0.000 0.216 11 A C 2.337 179.791 177.584 -0.216 0.000 1.186 11 A CA 2.321 54.157 52.037 -0.336 0.000 0.620 11 A CB -0.570 18.279 19.000 -0.251 0.000 0.822 11 A HN 0.539 nan 8.150 nan 0.000 0.443 12 K N -0.653 119.741 120.400 -0.010 0.000 2.034 12 K HA -0.246 4.074 4.320 -0.001 0.000 0.214 12 K C 1.939 178.580 176.600 0.068 0.000 1.051 12 K CA 1.879 58.226 56.287 0.101 0.000 0.931 12 K CB -0.166 32.355 32.500 0.035 0.000 0.715 12 K HN 0.380 nan 8.250 nan 0.000 0.446 13 E N 0.884 121.079 120.200 -0.008 0.000 2.051 13 E HA -0.184 4.166 4.350 -0.001 0.000 0.192 13 E C 2.176 178.757 176.600 -0.030 0.000 0.991 13 E CA 1.080 57.472 56.400 -0.013 0.000 0.799 13 E CB -0.355 29.330 29.700 -0.025 0.000 0.748 13 E HN 0.376 nan 8.360 nan 0.000 0.449 14 L N -0.256 120.897 121.223 -0.117 0.000 2.012 14 L HA -0.185 4.154 4.340 -0.001 0.000 0.210 14 L C 2.565 179.388 176.870 -0.078 0.000 1.073 14 L CA 1.310 56.056 54.840 -0.157 0.000 0.748 14 L CB -0.523 41.355 42.059 -0.301 0.000 0.891 14 L HN 0.096 nan 8.230 nan 0.000 0.431 15 F N -0.165 119.806 119.950 0.035 0.000 2.126 15 F HA -0.293 4.233 4.527 -0.001 0.000 0.299 15 F C 2.446 178.280 175.800 0.056 0.000 1.096 15 F CA 1.100 59.148 58.000 0.080 0.000 1.255 15 F CB -0.260 38.879 39.000 0.231 0.000 0.997 15 F HN -0.009 nan 8.300 nan 0.000 0.479 16 I N 0.106 120.803 120.570 0.212 0.000 2.179 16 I HA -0.322 3.847 4.170 -0.001 0.000 0.242 16 I C 2.454 178.610 176.117 0.065 0.000 1.088 16 I CA 1.510 62.868 61.300 0.097 0.000 1.357 16 I CB -0.384 37.639 38.000 0.037 0.000 1.051 16 I HN 0.066 nan 8.210 nan 0.000 0.409 17 K N 0.681 121.109 120.400 0.047 0.000 2.062 17 K HA -0.104 4.216 4.320 -0.001 0.000 0.205 17 K C 1.273 177.893 176.600 0.033 0.000 1.051 17 K CA 1.462 57.766 56.287 0.027 0.000 0.941 17 K CB 0.170 32.674 32.500 0.006 0.000 0.719 17 K HN 0.296 nan 8.250 nan 0.000 0.440 18 N N -0.386 118.340 118.700 0.044 0.000 2.171 18 N HA 0.136 4.875 4.740 -0.001 0.000 0.212 18 N C -0.032 175.524 175.510 0.077 0.000 1.184 18 N CA 0.722 53.798 53.050 0.043 0.000 0.888 18 N CB 1.466 39.961 38.487 0.014 0.000 1.038 18 N HN 0.334 nan 8.380 nan 0.000 0.517 19 G N 1.050 109.931 108.800 0.135 0.000 2.756 19 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.678 19 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.678 19 G C 0.184 175.230 174.900 0.243 0.000 1.349 19 G CA -0.119 45.078 45.100 0.162 0.000 0.847 19 G HN 0.136 nan 8.290 nan 0.000 0.548 20 Y N 1.319 121.629 120.300 0.017 0.000 2.089 20 Y HA -0.137 4.412 4.550 -0.001 0.000 0.282 20 Y C 2.878 178.826 175.900 0.080 0.000 1.139 20 Y CA 2.711 60.753 58.100 -0.097 0.000 1.123 20 Y CB -0.278 37.926 38.460 -0.426 0.000 0.980 20 Y HN 0.578 nan 8.280 nan 0.000 0.493 21 N N 0.327 119.043 118.700 0.027 0.000 2.069 21 N HA -0.196 4.543 4.740 -0.001 0.000 0.191 21 N C 1.882 177.352 175.510 -0.068 0.000 1.031 21 N CA 1.612 54.642 53.050 -0.033 0.000 0.852 21 N CB -0.696 37.827 38.487 0.061 0.000 1.018 21 N HN 0.495 nan 8.380 nan 0.000 0.423 22 A N 0.475 123.282 122.820 -0.021 0.000 2.066 22 A HA 0.016 4.336 4.320 -0.001 0.000 0.218 22 A C 0.951 178.509 177.584 -0.043 0.000 1.157 22 A CA 0.590 52.614 52.037 -0.022 0.000 0.670 22 A CB -0.385 18.614 19.000 -0.002 0.000 0.804 22 A HN 0.163 nan 8.150 nan 0.000 0.453 23 T N 2.165 116.688 114.554 -0.051 0.000 2.779 23 T HA 0.393 4.742 4.350 -0.001 0.000 0.296 23 T C 0.366 174.996 174.700 -0.116 0.000 0.938 23 T CA 0.519 62.557 62.100 -0.103 0.000 1.119 23 T CB 0.556 69.326 68.868 -0.164 0.000 0.891 23 T HN 0.503 nan 8.240 nan 0.000 0.526 24 T N -0.579 113.915 114.554 -0.100 0.000 2.859 24 T HA 0.337 4.687 4.350 -0.001 0.000 0.281 24 T C 1.704 176.369 174.700 -0.059 0.000 1.005 24 T CA -0.608 61.455 62.100 -0.062 0.000 1.025 24 T CB 1.383 70.229 68.868 -0.037 0.000 0.977 24 T HN 0.551 nan 8.240 nan 0.000 0.458 25 T N -0.107 114.440 114.554 -0.012 0.000 2.897 25 T HA -0.002 4.348 4.350 -0.001 0.000 0.271 25 T C 2.171 176.875 174.700 0.007 0.000 1.084 25 T CA 1.203 63.310 62.100 0.011 0.000 1.123 25 T CB -1.034 67.879 68.868 0.075 0.000 0.865 25 T HN 0.829 nan 8.240 nan 0.000 0.496 26 G N 1.536 110.337 108.800 0.001 0.000 2.433 26 G HA2 -0.154 3.806 3.960 -0.001 0.000 0.216 26 G HA3 -0.154 3.806 3.960 -0.001 0.000 0.216 26 G C 1.466 176.357 174.900 -0.015 0.000 1.186 26 G CA 0.747 45.849 45.100 0.002 0.000 0.779 26 G HN 0.632 nan 8.290 nan 0.000 0.543 27 E N 0.224 120.401 120.200 -0.038 0.000 2.038 27 E HA -0.132 4.217 4.350 -0.001 0.000 0.195 27 E C 2.515 179.078 176.600 -0.061 0.000 1.000 27 E CA 0.953 57.322 56.400 -0.053 0.000 0.803 27 E CB -0.247 29.406 29.700 -0.078 0.000 0.750 27 E HN 0.477 nan 8.360 nan 0.000 0.448 28 I N 0.873 121.393 120.570 -0.085 0.000 2.194 28 I HA -0.301 3.869 4.170 -0.001 0.000 0.246 28 I C 2.417 178.518 176.117 -0.026 0.000 1.093 28 I CA 0.914 62.162 61.300 -0.086 0.000 1.355 28 I CB -0.352 37.583 38.000 -0.108 0.000 1.046 28 I HN 0.009 nan 8.210 nan 0.000 0.413 29 V N 0.645 120.561 119.914 0.004 0.000 2.220 29 V HA -0.299 3.820 4.120 -0.001 0.000 0.246 29 V C 2.603 178.708 176.094 0.020 0.000 1.049 29 V CA 1.817 64.137 62.300 0.033 0.000 1.003 29 V CB -0.661 31.190 31.823 0.046 0.000 0.634 29 V HN 0.334 nan 8.190 nan 0.000 0.444 30 K N 0.039 120.443 120.400 0.007 0.000 2.026 30 K HA -0.067 4.253 4.320 -0.001 0.000 0.208 30 K C 2.003 178.601 176.600 -0.003 0.000 1.048 30 K CA 1.556 57.845 56.287 0.003 0.000 0.929 30 K CB -0.828 31.671 32.500 -0.001 0.000 0.713 30 K HN 0.424 nan 8.250 nan 0.000 0.439 31 L N 1.050 122.263 121.223 -0.016 0.000 2.265 31 L HA -0.135 4.205 4.340 -0.001 0.000 0.215 31 L C 1.805 178.666 176.870 -0.015 0.000 1.117 31 L CA 1.428 56.256 54.840 -0.021 0.000 0.782 31 L CB -0.333 41.703 42.059 -0.039 0.000 0.914 31 L HN 0.166 nan 8.230 nan 0.000 0.441 32 S N -2.214 113.482 115.700 -0.007 0.000 2.540 32 S HA 0.072 4.542 4.470 -0.001 0.000 0.218 32 S C 0.650 175.262 174.600 0.019 0.000 0.977 32 S CA -0.394 57.809 58.200 0.005 0.000 0.918 32 S CB 0.159 63.365 63.200 0.010 0.000 0.806 32 S HN 0.387 nan 8.310 nan 0.000 0.496 33 E N 0.445 120.656 120.200 0.018 0.000 2.476 33 E HA -0.195 4.154 4.350 -0.001 0.000 0.251 33 E C 0.235 176.857 176.600 0.036 0.000 1.130 33 E CA 0.657 57.070 56.400 0.023 0.000 0.736 33 E CB -1.674 28.037 29.700 0.018 0.000 1.298 33 E HN 0.587 nan 8.360 nan 0.000 0.400 34 S N -0.963 114.767 115.700 0.049 0.000 3.339 34 S HA 0.719 5.189 4.470 -0.001 0.000 0.221 34 S C -0.285 174.357 174.600 0.070 0.000 1.059 34 S CA 0.317 58.560 58.200 0.072 0.000 1.365 34 S CB 1.306 64.570 63.200 0.107 0.000 1.065 34 S HN 0.372 nan 8.310 nan 0.000 0.618 35 S N -0.754 115.003 115.700 0.094 0.000 2.588 35 S HA 0.471 4.940 4.470 -0.001 0.000 0.269 35 S C -0.054 174.614 174.600 0.114 0.000 1.157 35 S CA -0.925 57.325 58.200 0.084 0.000 0.824 35 S CB 1.345 64.585 63.200 0.066 0.000 1.126 35 S HN 0.628 nan 8.310 nan 0.000 0.464 36 K N 0.768 121.227 120.400 0.099 0.000 2.074 36 K HA -0.088 4.232 4.320 -0.001 0.000 0.209 36 K C 2.148 178.854 176.600 0.176 0.000 1.048 36 K CA 1.811 58.173 56.287 0.124 0.000 0.926 36 K CB -0.832 31.719 32.500 0.086 0.000 0.713 36 K HN 0.748 nan 8.250 nan 0.000 0.444 37 G N 1.444 110.328 108.800 0.140 0.000 2.433 37 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.216 37 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.216 37 G C 1.294 176.318 174.900 0.206 0.000 1.186 37 G CA 0.863 46.064 45.100 0.169 0.000 0.779 37 G HN 0.361 nan 8.290 nan 0.000 0.543 38 N N 0.127 118.921 118.700 0.157 0.000 2.104 38 N HA -0.077 4.662 4.740 -0.001 0.000 0.190 38 N C 2.335 178.023 175.510 0.297 0.000 1.024 38 N CA 1.112 54.269 53.050 0.179 0.000 0.853 38 N CB -0.099 38.501 38.487 0.188 0.000 1.008 38 N HN 0.347 nan 8.380 nan 0.000 0.424 39 L N 0.186 121.593 121.223 0.306 0.000 2.046 39 L HA -0.202 4.138 4.340 -0.001 0.000 0.208 39 L C 2.411 179.478 176.870 0.327 0.000 1.077 39 L CA 1.314 56.383 54.840 0.382 0.000 0.747 39 L CB -0.531 41.712 42.059 0.308 0.000 0.896 39 L HN 0.242 nan 8.230 nan 0.000 0.432 40 Y N -0.820 119.594 120.300 0.191 0.000 2.145 40 Y HA -0.357 4.193 4.550 -0.000 0.000 0.286 40 Y C 2.402 178.351 175.900 0.083 0.000 1.145 40 Y CA 2.029 60.212 58.100 0.140 0.000 1.148 40 Y CB -0.731 37.793 38.460 0.107 0.000 0.981 40 Y HN 0.368 nan 8.280 nan 0.000 0.507 41 Y N -0.298 119.896 120.300 -0.178 0.000 2.274 41 Y HA -0.260 4.290 4.550 -0.001 0.000 0.290 41 Y C 2.204 177.804 175.900 -0.500 0.000 1.145 41 Y CA 2.254 60.149 58.100 -0.342 0.000 1.203 41 Y CB -0.489 37.799 38.460 -0.287 0.000 0.984 41 Y HN 0.244 nan 8.280 nan 0.000 0.533 42 H N -1.919 116.881 119.070 -0.450 0.000 2.486 42 H HA 0.104 4.660 4.556 -0.001 0.000 0.287 42 H C 0.647 175.195 175.328 -1.300 0.000 1.010 42 H CA 1.495 56.945 56.048 -0.997 0.000 1.324 42 H CB 0.029 29.046 29.762 -1.242 0.000 1.446 42 H HN 0.471 nan 8.280 nan 0.000 0.537 43 F N -0.880 119.048 119.950 -0.037 0.000 2.925 43 F HA 0.209 4.736 4.527 -0.001 0.000 0.355 43 F C 1.141 176.881 175.800 -0.100 0.000 1.073 43 F CA -0.259 57.714 58.000 -0.044 0.000 1.127 43 F CB 0.770 39.796 39.000 0.043 0.000 1.123 43 F HN -0.206 nan 8.300 nan 0.000 0.551 44 K N 0.150 120.458 120.400 -0.155 0.000 7.382 44 K HA -0.236 4.084 4.320 -0.001 0.000 0.476 44 K C 0.621 177.295 176.600 0.123 0.000 0.371 44 K CA 2.288 58.426 56.287 -0.248 0.000 1.942 44 K CB -1.577 30.813 32.500 -0.183 0.000 0.717 44 K HN 0.529 nan 8.250 nan 0.000 0.835 45 T N -3.722 110.940 114.554 0.180 0.000 2.812 45 T HA 0.543 4.893 4.350 -0.001 0.000 0.294 45 T C 0.674 175.520 174.700 0.243 0.000 1.159 45 T CA -0.307 61.926 62.100 0.222 0.000 1.008 45 T CB 2.172 71.159 68.868 0.198 0.000 1.289 45 T HN 0.165 nan 8.240 nan 0.000 0.514 46 K N 0.121 120.675 120.400 0.257 0.000 2.057 46 K HA -0.113 4.207 4.320 -0.001 0.000 0.206 46 K C 1.765 178.592 176.600 0.379 0.000 1.050 46 K CA 1.797 58.269 56.287 0.308 0.000 0.935 46 K CB -0.210 32.458 32.500 0.280 0.000 0.715 46 K HN 0.680 nan 8.250 nan 0.000 0.439 47 E N 0.470 120.875 120.200 0.342 0.000 2.085 47 E HA -0.200 4.149 4.350 -0.001 0.000 0.194 47 E C 1.709 178.405 176.600 0.160 0.000 0.994 47 E CA 1.569 58.117 56.400 0.247 0.000 0.801 47 E CB -0.237 29.456 29.700 -0.013 0.000 0.743 47 E HN 0.306 nan 8.360 nan 0.000 0.453 48 N N -0.026 118.769 118.700 0.158 0.000 2.171 48 N HA -0.050 4.689 4.740 -0.001 0.000 0.184 48 N C 1.580 177.168 175.510 0.129 0.000 1.021 48 N CA 0.507 53.640 53.050 0.138 0.000 0.854 48 N CB -0.090 38.490 38.487 0.155 0.000 0.994 48 N HN 0.101 nan 8.380 nan 0.000 0.426 49 L N -0.652 120.653 121.223 0.135 0.000 1.990 49 L HA -0.219 4.121 4.340 -0.001 0.000 0.213 49 L C 1.941 178.766 176.870 -0.075 0.000 1.072 49 L CA 1.515 56.283 54.840 -0.120 0.000 0.755 49 L CB -0.430 41.581 42.059 -0.081 0.000 0.889 49 L HN 0.235 nan 8.230 nan 0.000 0.432 50 F N 0.199 120.080 119.950 -0.116 0.000 2.069 50 F HA -0.303 4.224 4.527 -0.000 0.000 0.298 50 F C 2.309 177.864 175.800 -0.408 0.000 1.113 50 F CA 1.713 59.504 58.000 -0.348 0.000 1.214 50 F CB -0.129 38.444 39.000 -0.712 0.000 0.978 50 F HN -0.023 nan 8.300 nan 0.000 0.474 51 L N -0.011 121.020 121.223 -0.320 0.000 2.127 51 L HA -0.238 4.102 4.340 -0.001 0.000 0.211 51 L C 2.398 179.149 176.870 -0.197 0.000 1.089 51 L CA 1.507 56.193 54.840 -0.256 0.000 0.757 51 L CB -0.649 41.380 42.059 -0.049 0.000 0.899 51 L HN 0.185 nan 8.230 nan 0.000 0.434 52 E N 0.923 121.046 120.200 -0.128 0.000 2.031 52 E HA -0.210 4.139 4.350 -0.001 0.000 0.193 52 E C 2.050 178.571 176.600 -0.131 0.000 0.994 52 E CA 1.554 57.920 56.400 -0.056 0.000 0.800 52 E CB -0.249 29.479 29.700 0.047 0.000 0.752 52 E HN 0.403 nan 8.360 nan 0.000 0.447 53 I N -0.029 120.398 120.570 -0.238 0.000 2.118 53 I HA -0.299 3.871 4.170 -0.001 0.000 0.241 53 I C 2.161 178.127 176.117 -0.251 0.000 1.070 53 I CA 0.787 61.939 61.300 -0.247 0.000 1.327 53 I CB -0.383 37.416 38.000 -0.335 0.000 1.034 53 I HN 0.173 nan 8.210 nan 0.000 0.405 54 L N 0.780 121.765 121.223 -0.395 0.000 2.081 54 L HA -0.256 4.084 4.340 -0.001 0.000 0.212 54 L C 2.031 178.832 176.870 -0.115 0.000 1.080 54 L CA 2.003 56.681 54.840 -0.269 0.000 0.754 54 L CB -1.225 40.634 42.059 -0.333 0.000 0.893 54 L HN 0.276 nan 8.230 nan 0.000 0.433 55 N N -1.138 117.494 118.700 -0.113 0.000 2.171 55 N HA -0.111 4.629 4.740 -0.001 0.000 0.184 55 N C 1.804 177.283 175.510 -0.052 0.000 1.021 55 N CA 0.894 53.897 53.050 -0.078 0.000 0.854 55 N CB -0.026 38.427 38.487 -0.056 0.000 0.994 55 N HN 0.164 nan 8.380 nan 0.000 0.426 56 I N 1.351 121.897 120.570 -0.040 0.000 2.163 56 I HA -0.209 3.961 4.170 -0.001 0.000 0.243 56 I C 1.925 178.055 176.117 0.022 0.000 1.085 56 I CA 1.379 62.674 61.300 -0.008 0.000 1.347 56 I CB -0.964 37.030 38.000 -0.010 0.000 1.044 56 I HN 0.245 nan 8.210 nan 0.000 0.408 57 E N 0.628 120.844 120.200 0.027 0.000 2.077 57 E HA -0.232 4.117 4.350 -0.001 0.000 0.193 57 E C 2.051 178.733 176.600 0.137 0.000 0.989 57 E CA 0.895 57.359 56.400 0.107 0.000 0.800 57 E CB -0.313 29.471 29.700 0.140 0.000 0.746 57 E HN 0.447 nan 8.360 nan 0.000 0.452 58 E N 0.938 121.168 120.200 0.050 0.000 2.085 58 E HA -0.131 4.219 4.350 -0.001 0.000 0.194 58 E C 2.126 178.743 176.600 0.030 0.000 0.994 58 E CA 0.849 57.201 56.400 -0.080 0.000 0.801 58 E CB 0.030 29.471 29.700 -0.431 0.000 0.743 58 E HN 0.032 nan 8.360 nan 0.000 0.453 59 S N 0.710 116.418 115.700 0.014 0.000 2.359 59 S HA -0.157 4.313 4.470 -0.001 0.000 0.224 59 S C 1.881 176.531 174.600 0.084 0.000 1.035 59 S CA 1.502 59.724 58.200 0.036 0.000 1.018 59 S CB -0.118 63.092 63.200 0.017 0.000 0.876 59 S HN 0.288 nan 8.310 nan 0.000 0.448 60 K N 0.242 120.708 120.400 0.109 0.000 2.057 60 K HA -0.144 4.175 4.320 -0.001 0.000 0.207 60 K C 1.988 178.690 176.600 0.170 0.000 1.049 60 K CA 1.252 57.612 56.287 0.122 0.000 0.931 60 K CB -0.281 32.299 32.500 0.133 0.000 0.714 60 K HN 0.560 nan 8.250 nan 0.000 0.440 61 W N 2.490 123.824 121.300 0.055 0.000 2.338 61 W HA -0.240 4.420 4.660 -0.000 0.000 0.304 61 W C 1.565 178.171 176.519 0.146 0.000 1.212 61 W CA 1.413 58.809 57.345 0.086 0.000 1.264 61 W CB -0.014 29.519 29.460 0.121 0.000 1.142 61 W HN 0.138 nan 8.180 nan 0.000 0.512 62 Q N 0.605 120.500 119.800 0.158 0.000 2.020 62 Q HA -0.224 4.116 4.340 -0.001 0.000 0.202 62 Q C 2.054 178.068 176.000 0.024 0.000 0.982 62 Q CA 1.645 57.505 55.803 0.095 0.000 0.838 62 Q CB -1.094 27.707 28.738 0.105 0.000 0.899 62 Q HN 0.351 nan 8.270 nan 0.000 0.423 63 E N 1.031 121.241 120.200 0.017 0.000 2.070 63 E HA -0.230 4.120 4.350 -0.001 0.000 0.197 63 E C 1.983 178.556 176.600 -0.045 0.000 1.004 63 E CA 1.370 57.763 56.400 -0.011 0.000 0.805 63 E CB 0.024 29.728 29.700 0.008 0.000 0.744 63 E HN 0.412 nan 8.360 nan 0.000 0.451 64 Q N -0.580 119.187 119.800 -0.055 0.000 2.030 64 Q HA -0.176 4.163 4.340 -0.001 0.000 0.204 64 Q C 2.085 178.016 176.000 -0.113 0.000 0.986 64 Q CA 1.682 57.429 55.803 -0.093 0.000 0.843 64 Q CB -0.457 28.205 28.738 -0.127 0.000 0.904 64 Q HN 0.517 nan 8.270 nan 0.000 0.420 65 W N 1.557 122.603 121.300 -0.423 0.000 2.342 65 W HA -0.250 4.409 4.660 -0.000 0.000 0.297 65 W C 1.952 178.359 176.519 -0.187 0.000 1.213 65 W CA 1.298 58.425 57.345 -0.363 0.000 1.251 65 W CB 0.005 29.231 29.460 -0.390 0.000 1.136 65 W HN 0.117 nan 8.180 nan 0.000 0.526 66 K N 0.937 121.172 120.400 -0.274 0.000 2.063 66 K HA -0.227 4.093 4.320 -0.001 0.000 0.208 66 K C 2.140 178.545 176.600 -0.326 0.000 1.048 66 K CA 1.820 57.897 56.287 -0.351 0.000 0.928 66 K CB -0.235 32.161 32.500 -0.173 0.000 0.713 66 K HN 0.049 nan 8.250 nan 0.000 0.442 67 K N 0.093 120.364 120.400 -0.214 0.000 2.062 67 K HA -0.154 4.166 4.320 -0.001 0.000 0.205 67 K C 2.084 178.569 176.600 -0.192 0.000 1.051 67 K CA 1.417 57.604 56.287 -0.167 0.000 0.941 67 K CB 0.010 32.450 32.500 -0.100 0.000 0.719 67 K HN 0.115 nan 8.250 nan 0.000 0.440 68 E N 1.537 121.618 120.200 -0.197 0.000 2.152 68 E HA -0.183 4.166 4.350 -0.001 0.000 0.192 68 E C 1.802 178.233 176.600 -0.281 0.000 0.983 68 E CA 1.201 57.514 56.400 -0.144 0.000 0.818 68 E CB 0.035 29.744 29.700 0.014 0.000 0.758 68 E HN 0.340 nan 8.360 nan 0.000 0.467 69 Q N -0.079 119.298 119.800 -0.703 0.000 2.488 69 Q HA -0.072 4.268 4.340 -0.001 0.000 0.211 69 Q C 1.333 177.087 176.000 -0.409 0.000 0.967 69 Q CA 0.601 55.877 55.803 -0.878 0.000 0.926 69 Q CB -0.032 27.713 28.738 -1.655 0.000 0.992 69 Q HN 0.249 nan 8.270 nan 0.000 0.506 70 I N 1.662 122.054 120.570 -0.297 0.000 2.756 70 I HA -0.146 4.024 4.170 -0.001 0.000 0.262 70 I C 1.699 177.750 176.117 -0.111 0.000 1.225 70 I CA 1.112 62.305 61.300 -0.178 0.000 1.472 70 I CB -0.649 37.264 38.000 -0.145 0.000 1.094 70 I HN 0.273 nan 8.210 nan 0.000 0.454 71 K N 1.057 121.400 120.400 -0.095 0.000 2.439 71 K HA 0.068 4.388 4.320 -0.001 0.000 0.197 71 K C 0.813 177.406 176.600 -0.011 0.000 1.041 71 K CA 0.448 56.712 56.287 -0.038 0.000 0.970 71 K CB 0.094 32.588 32.500 -0.010 0.000 0.773 71 K HN 0.214 nan 8.250 nan 0.000 0.479 72 A N 1.712 124.520 122.820 -0.019 0.000 2.277 72 A HA 0.167 4.487 4.320 -0.001 0.000 0.318 72 A C 0.785 178.375 177.584 0.011 0.000 1.339 72 A CA -0.598 51.459 52.037 0.033 0.000 0.875 72 A CB 0.803 19.869 19.000 0.110 0.000 1.158 72 A HN 0.064 nan 8.150 nan 0.000 0.514 73 K N 1.777 122.184 120.400 0.013 0.000 1.991 73 K HA -0.105 4.214 4.320 -0.001 0.000 0.212 73 K C 1.209 177.811 176.600 0.004 0.000 1.049 73 K CA 2.020 58.305 56.287 -0.002 0.000 0.932 73 K CB -0.167 32.331 32.500 -0.002 0.000 0.717 73 K HN 0.776 nan 8.250 nan 0.000 0.441 74 T N -1.495 113.076 114.554 0.029 0.000 2.902 74 T HA 0.163 4.513 4.350 -0.001 0.000 0.280 74 T C 0.847 175.590 174.700 0.071 0.000 0.992 74 T CA -0.848 61.264 62.100 0.019 0.000 1.015 74 T CB 1.243 70.125 68.868 0.023 0.000 1.044 74 T HN 0.113 nan 8.240 nan 0.000 0.520 75 N N 0.368 119.082 118.700 0.023 0.000 2.331 75 N HA -0.087 4.653 4.740 -0.001 0.000 0.180 75 N C 1.996 177.742 175.510 0.394 0.000 1.019 75 N CA 0.667 53.809 53.050 0.153 0.000 0.881 75 N CB -0.341 38.157 38.487 0.017 0.000 0.972 75 N HN 0.695 nan 8.380 nan 0.000 0.435 76 R N 1.718 122.423 120.500 0.341 0.000 2.083 76 R HA -0.141 4.199 4.340 -0.001 0.000 0.237 76 R C 1.675 178.310 176.300 0.557 0.000 1.137 76 R CA 1.584 58.016 56.100 0.553 0.000 0.951 76 R CB 0.001 30.552 30.300 0.418 0.000 0.851 76 R HN 0.274 nan 8.270 nan 0.000 0.434 77 E N 0.294 120.737 120.200 0.406 0.000 2.051 77 E HA -0.192 4.158 4.350 -0.001 0.000 0.192 77 E C 2.032 178.872 176.600 0.399 0.000 0.991 77 E CA 1.544 58.166 56.400 0.371 0.000 0.799 77 E CB -0.006 29.819 29.700 0.209 0.000 0.748 77 E HN 0.366 nan 8.360 nan 0.000 0.449 78 K N 0.165 120.786 120.400 0.369 0.000 2.103 78 K HA -0.176 4.144 4.320 -0.001 0.000 0.207 78 K C 2.037 178.917 176.600 0.467 0.000 1.048 78 K CA 1.070 57.626 56.287 0.447 0.000 0.930 78 K CB -0.247 32.477 32.500 0.373 0.000 0.716 78 K HN 0.086 nan 8.250 nan 0.000 0.444 79 F N 0.851 120.958 119.950 0.263 0.000 2.084 79 F HA -0.216 4.311 4.527 -0.001 0.000 0.296 79 F C 2.021 177.937 175.800 0.194 0.000 1.111 79 F CA 1.318 59.404 58.000 0.144 0.000 1.224 79 F CB -0.515 38.516 39.000 0.052 0.000 0.991 79 F HN -0.061 nan 8.300 nan 0.000 0.471 80 Y N -0.200 120.223 120.300 0.205 0.000 2.128 80 Y HA -0.250 4.299 4.550 -0.001 0.000 0.284 80 Y C 2.331 178.257 175.900 0.044 0.000 1.154 80 Y CA 1.938 60.089 58.100 0.086 0.000 1.149 80 Y CB -0.993 37.566 38.460 0.164 0.000 0.976 80 Y HN 0.195 nan 8.280 nan 0.000 0.505 81 L N -1.076 120.333 121.223 0.309 0.000 2.005 81 L HA -0.225 4.115 4.340 -0.001 0.000 0.207 81 L C 2.174 179.118 176.870 0.123 0.000 1.072 81 L CA 1.810 56.794 54.840 0.240 0.000 0.744 81 L CB -1.394 40.867 42.059 0.337 0.000 0.895 81 L HN 0.310 nan 8.230 nan 0.000 0.433 82 Y N 0.733 120.953 120.300 -0.133 0.000 2.165 82 Y HA -0.303 4.247 4.550 -0.001 0.000 0.286 82 Y C 2.294 178.001 175.900 -0.321 0.000 1.155 82 Y CA 2.351 60.114 58.100 -0.563 0.000 1.164 82 Y CB -0.483 37.380 38.460 -0.995 0.000 0.978 82 Y HN 0.458 nan 8.280 nan 0.000 0.513 83 N N -0.260 118.326 118.700 -0.191 0.000 2.142 83 N HA -0.169 4.571 4.740 -0.001 0.000 0.186 83 N C 1.683 177.100 175.510 -0.156 0.000 1.023 83 N CA 1.385 54.315 53.050 -0.200 0.000 0.852 83 N CB -0.176 38.182 38.487 -0.215 0.000 0.998 83 N HN 0.467 nan 8.380 nan 0.000 0.424 84 E N 0.513 120.672 120.200 -0.068 0.000 2.058 84 E HA -0.191 4.159 4.350 -0.001 0.000 0.194 84 E C 1.768 178.331 176.600 -0.063 0.000 0.997 84 E CA 0.876 57.260 56.400 -0.026 0.000 0.801 84 E CB -0.096 29.626 29.700 0.037 0.000 0.746 84 E HN 0.188 nan 8.360 nan 0.000 0.450 85 L N 1.002 122.176 121.223 -0.082 0.000 2.013 85 L HA -0.219 4.121 4.340 -0.001 0.000 0.212 85 L C 2.389 179.217 176.870 -0.070 0.000 1.073 85 L CA 1.688 56.497 54.840 -0.051 0.000 0.753 85 L CB -0.700 41.310 42.059 -0.082 0.000 0.890 85 L HN -0.003 nan 8.230 nan 0.000 0.432 86 S N -0.861 114.702 115.700 -0.227 0.000 2.419 86 S HA -0.167 4.302 4.470 -0.001 0.000 0.233 86 S C 1.892 176.312 174.600 -0.299 0.000 1.016 86 S CA 1.281 59.257 58.200 -0.374 0.000 0.974 86 S CB -0.345 62.569 63.200 -0.477 0.000 0.786 86 S HN 0.423 nan 8.310 nan 0.000 0.492 87 L N 1.458 122.563 121.223 -0.195 0.000 2.071 87 L HA -0.087 4.253 4.340 -0.001 0.000 0.201 87 L C 2.709 179.524 176.870 -0.091 0.000 1.076 87 L CA 1.699 56.457 54.840 -0.136 0.000 0.755 87 L CB -0.918 41.090 42.059 -0.084 0.000 0.915 87 L HN 0.438 nan 8.230 nan 0.000 0.445 88 T N -3.414 111.102 114.554 -0.063 0.000 2.788 88 T HA -0.196 4.154 4.350 -0.001 0.000 0.268 88 T C 1.811 176.397 174.700 -0.190 0.000 1.044 88 T CA 1.631 63.715 62.100 -0.028 0.000 1.139 88 T CB -1.223 67.666 68.868 0.034 0.000 0.867 88 T HN 0.589 nan 8.240 nan 0.000 0.454 89 T N 1.500 115.898 114.554 -0.261 0.000 2.777 89 T HA -0.128 4.222 4.350 -0.001 0.000 0.266 89 T C 1.897 176.223 174.700 -0.623 0.000 1.040 89 T CA 1.474 63.250 62.100 -0.539 0.000 1.141 89 T CB -0.564 68.195 68.868 -0.183 0.000 0.868 89 T HN 0.650 nan 8.240 nan 0.000 0.444 90 E N 0.156 120.122 120.200 -0.389 0.000 2.338 90 E HA -0.129 4.221 4.350 -0.001 0.000 0.197 90 E C 1.828 178.310 176.600 -0.197 0.000 1.007 90 E CA 0.660 56.895 56.400 -0.274 0.000 0.849 90 E CB -1.035 28.503 29.700 -0.269 0.000 0.774 90 E HN 0.674 nan 8.360 nan 0.000 0.506 91 Y N 0.698 120.832 120.300 -0.276 0.000 2.256 91 Y HA -0.226 4.323 4.550 -0.001 0.000 0.288 91 Y C 0.848 176.753 175.900 0.008 0.000 1.155 91 Y CA 1.904 59.923 58.100 -0.135 0.000 1.203 91 Y CB 0.057 38.466 38.460 -0.086 0.000 0.980 91 Y HN 0.341 nan 8.280 nan 0.000 0.530 92 Y N -3.427 116.993 120.300 0.200 0.000 2.672 92 Y HA 0.298 4.848 4.550 -0.001 0.000 0.272 92 Y C -1.201 174.810 175.900 0.186 0.000 1.055 92 Y CA -1.893 56.311 58.100 0.174 0.000 1.151 92 Y CB -1.447 37.124 38.460 0.185 0.000 1.190 92 Y HN 0.038 nan 8.280 nan 0.000 0.574 93 Y N 3.923 124.195 120.300 -0.047 0.000 2.404 93 Y HA 0.352 4.902 4.550 -0.001 0.000 0.344 93 Y C -1.569 174.350 175.900 0.031 0.000 0.995 93 Y CA -2.541 55.547 58.100 -0.019 0.000 1.201 93 Y CB 1.536 39.918 38.460 -0.131 0.000 1.151 93 Y HN 0.080 nan 8.280 nan 0.000 0.517 94 P HA -0.192 nan 4.420 nan 0.000 0.216 94 P C 1.422 178.535 177.300 -0.311 0.000 1.153 94 P CA 1.320 64.306 63.100 -0.189 0.000 0.848 94 P CB 0.304 31.939 31.700 -0.109 0.000 0.787 95 L N -1.141 119.671 121.223 -0.685 0.000 2.275 95 L HA -0.178 4.162 4.340 -0.001 0.000 0.215 95 L C 2.595 179.320 176.870 -0.242 0.000 1.119 95 L CA 0.833 55.407 54.840 -0.442 0.000 0.790 95 L CB -0.641 41.084 42.059 -0.555 0.000 0.919 95 L HN -0.038 nan 8.230 nan 0.000 0.443 96 Q N 0.914 120.549 119.800 -0.274 0.000 2.103 96 Q HA -0.301 4.039 4.340 -0.001 0.000 0.213 96 Q C 1.823 177.812 176.000 -0.018 0.000 1.008 96 Q CA 2.374 58.164 55.803 -0.022 0.000 0.879 96 Q CB -0.305 28.442 28.738 0.014 0.000 0.946 96 Q HN 0.501 nan 8.270 nan 0.000 0.413 97 N N -0.752 117.930 118.700 -0.029 0.000 2.188 97 N HA -0.109 4.631 4.740 -0.001 0.000 0.184 97 N C 1.503 177.033 175.510 0.033 0.000 1.018 97 N CA 1.297 54.343 53.050 -0.007 0.000 0.858 97 N CB -0.326 38.155 38.487 -0.010 0.000 0.989 97 N HN 0.400 nan 8.380 nan 0.000 0.426 98 A N 1.338 124.194 122.820 0.061 0.000 1.968 98 A HA 0.022 4.342 4.320 -0.001 0.000 0.217 98 A C 2.294 179.927 177.584 0.080 0.000 1.169 98 A CA 0.498 52.581 52.037 0.077 0.000 0.638 98 A CB -0.426 18.663 19.000 0.149 0.000 0.812 98 A HN 0.128 nan 8.150 nan 0.000 0.446 99 I N 0.236 120.920 120.570 0.190 0.000 2.142 99 I HA -0.236 3.934 4.170 -0.001 0.000 0.240 99 I C 2.171 178.417 176.117 0.215 0.000 1.078 99 I CA 0.954 62.411 61.300 0.262 0.000 1.343 99 I CB -0.274 37.820 38.000 0.157 0.000 1.046 99 I HN 0.249 nan 8.210 nan 0.000 0.405 100 I N 0.653 121.295 120.570 0.120 0.000 2.151 100 I HA -0.327 3.843 4.170 -0.001 0.000 0.243 100 I C 2.493 178.689 176.117 0.132 0.000 1.080 100 I CA 1.744 63.120 61.300 0.127 0.000 1.339 100 I CB -1.423 36.599 38.000 0.036 0.000 1.039 100 I HN 0.403 nan 8.210 nan 0.000 0.409 101 E N 0.796 121.045 120.200 0.082 0.000 2.033 101 E HA -0.295 4.054 4.350 -0.001 0.000 0.199 101 E C 2.340 178.963 176.600 0.038 0.000 1.011 101 E CA 1.783 58.218 56.400 0.058 0.000 0.815 101 E CB -0.318 29.423 29.700 0.070 0.000 0.755 101 E HN 0.365 nan 8.360 nan 0.000 0.451 102 F N 0.199 120.015 119.950 -0.223 0.000 2.095 102 F HA -0.295 4.232 4.527 -0.000 0.000 0.298 102 F C 2.252 178.061 175.800 0.014 0.000 1.104 102 F CA 1.985 59.755 58.000 -0.384 0.000 1.232 102 F CB -0.538 37.966 39.000 -0.826 0.000 0.987 102 F HN 0.190 nan 8.300 nan 0.000 0.475 103 Y N 1.703 122.029 120.300 0.042 0.000 2.049 103 Y HA -0.204 4.346 4.550 -0.000 0.000 0.277 103 Y C 2.358 178.303 175.900 0.075 0.000 1.143 103 Y CA 2.019 60.138 58.100 0.032 0.000 1.115 103 Y CB -1.330 37.188 38.460 0.097 0.000 0.975 103 Y HN 0.127 nan 8.280 nan 0.000 0.487 104 T N -0.934 113.614 114.554 -0.011 0.000 3.953 104 T HA 0.090 4.440 4.350 -0.001 0.000 0.236 104 T C 0.680 175.350 174.700 -0.048 0.000 0.861 104 T CA 0.649 62.763 62.100 0.023 0.000 0.909 104 T CB -0.425 68.461 68.868 0.030 0.000 1.240 104 T HN 0.643 nan 8.240 nan 0.000 0.683 105 E N -0.541 119.538 120.200 -0.201 0.000 2.614 105 E HA 0.062 4.411 4.350 -0.001 0.000 0.192 105 E C -0.635 175.551 176.600 -0.690 0.000 0.930 105 E CA -0.049 56.111 56.400 -0.400 0.000 1.346 105 E CB 0.692 30.198 29.700 -0.325 0.000 1.252 105 E HN 0.621 nan 8.360 nan 0.000 0.647 106 Y N -1.217 118.809 120.300 -0.456 0.000 2.729 106 Y HA 0.071 4.621 4.550 -0.000 0.000 0.266 106 Y C 0.956 176.668 175.900 -0.313 0.000 1.064 106 Y CA -0.248 57.589 58.100 -0.437 0.000 1.251 106 Y CB 0.196 38.265 38.460 -0.652 0.000 1.379 106 Y HN 0.122 nan 8.280 nan 0.000 0.569 107 Y N 1.007 121.177 120.300 -0.217 0.000 2.665 107 Y HA 0.077 4.626 4.550 -0.001 0.000 0.320 107 Y C 1.411 177.234 175.900 -0.128 0.000 1.204 107 Y CA 0.557 58.541 58.100 -0.194 0.000 1.315 107 Y CB -0.607 37.600 38.460 -0.422 0.000 1.033 107 Y HN 0.143 nan 8.280 nan 0.000 0.509 108 K N -0.651 119.510 120.400 -0.397 0.000 2.373 108 K HA 0.238 4.557 4.320 -0.001 0.000 0.200 108 K C -0.461 176.053 176.600 -0.142 0.000 1.054 108 K CA 0.029 56.123 56.287 -0.322 0.000 1.065 108 K CB 0.197 32.426 32.500 -0.451 0.000 0.886 108 K HN 0.090 nan 8.250 nan 0.000 0.546 109 T N 2.344 116.856 114.554 -0.069 0.000 2.821 109 T HA 0.205 4.555 4.350 -0.001 0.000 0.307 109 T C 0.297 175.020 174.700 0.038 0.000 1.034 109 T CA -0.846 61.260 62.100 0.010 0.000 0.953 109 T CB 1.239 70.167 68.868 0.100 0.000 0.968 109 T HN 0.141 nan 8.240 nan 0.000 0.462 110 N N 1.758 120.476 118.700 0.030 0.000 2.258 110 N HA -0.145 4.595 4.740 -0.001 0.000 0.187 110 N C 2.097 177.637 175.510 0.049 0.000 1.012 110 N CA 0.853 53.928 53.050 0.041 0.000 0.870 110 N CB -0.143 38.363 38.487 0.032 0.000 0.977 110 N HN 0.499 nan 8.380 nan 0.000 0.434 111 S N 1.216 116.945 115.700 0.050 0.000 2.363 111 S HA -0.063 4.407 4.470 -0.001 0.000 0.218 111 S C 1.901 176.534 174.600 0.055 0.000 1.035 111 S CA 0.757 58.988 58.200 0.052 0.000 1.043 111 S CB -0.101 63.133 63.200 0.057 0.000 0.986 111 S HN 0.098 nan 8.310 nan 0.000 0.423 112 I N 2.148 122.750 120.570 0.054 0.000 2.226 112 I HA -0.127 4.042 4.170 -0.001 0.000 0.245 112 I C 2.373 178.541 176.117 0.084 0.000 1.100 112 I CA 1.278 62.603 61.300 0.041 0.000 1.374 112 I CB -1.890 36.067 38.000 -0.072 0.000 1.057 112 I HN 0.516 nan 8.210 nan 0.000 0.413 113 N N 0.380 119.133 118.700 0.088 0.000 2.272 113 N HA -0.224 4.515 4.740 -0.001 0.000 0.185 113 N C 1.924 177.497 175.510 0.105 0.000 1.014 113 N CA 0.615 53.734 53.050 0.115 0.000 0.870 113 N CB 0.228 38.776 38.487 0.103 0.000 0.975 113 N HN 0.309 nan 8.380 nan 0.000 0.433 114 E N 1.763 122.011 120.200 0.081 0.000 2.007 114 E HA -0.205 4.145 4.350 -0.001 0.000 0.194 114 E C 1.485 178.129 176.600 0.073 0.000 0.999 114 E CA 1.412 57.853 56.400 0.069 0.000 0.811 114 E CB 0.011 29.744 29.700 0.054 0.000 0.762 114 E HN 0.328 nan 8.360 nan 0.000 0.450 115 K N 0.045 120.489 120.400 0.073 0.000 2.152 115 K HA -0.102 4.218 4.320 -0.001 0.000 0.206 115 K C 2.310 178.962 176.600 0.088 0.000 1.048 115 K CA 1.455 57.784 56.287 0.070 0.000 0.933 115 K CB -0.208 32.332 32.500 0.067 0.000 0.721 115 K HN 0.228 nan 8.250 nan 0.000 0.447 116 M N 0.856 120.530 119.600 0.124 0.000 2.267 116 M HA -0.170 4.310 4.480 -0.001 0.000 0.263 116 M C 1.238 177.609 176.300 0.120 0.000 1.063 116 M CA 1.569 56.961 55.300 0.154 0.000 1.090 116 M CB -0.782 31.949 32.600 0.218 0.000 1.392 116 M HN 0.198 nan 8.290 nan 0.000 0.422 117 N N 0.094 118.856 118.700 0.103 0.000 2.333 117 N HA -0.077 4.663 4.740 -0.001 0.000 0.178 117 N C 1.530 177.083 175.510 0.072 0.000 1.018 117 N CA 0.684 53.787 53.050 0.089 0.000 0.882 117 N CB 0.082 38.618 38.487 0.082 0.000 0.984 117 N HN 0.035 nan 8.380 nan 0.000 0.434 118 K N 0.633 121.068 120.400 0.058 0.000 2.057 118 K HA -0.040 4.280 4.320 -0.001 0.000 0.207 118 K C 1.648 178.264 176.600 0.027 0.000 1.049 118 K CA 0.578 56.887 56.287 0.038 0.000 0.931 118 K CB -0.556 31.960 32.500 0.028 0.000 0.714 118 K HN 0.083 nan 8.250 nan 0.000 0.440 119 L N 1.517 122.761 121.223 0.034 0.000 2.017 119 L HA -0.154 4.186 4.340 -0.001 0.000 0.208 119 L C 1.641 178.554 176.870 0.073 0.000 1.073 119 L CA 1.828 56.675 54.840 0.012 0.000 0.745 119 L CB -0.457 41.631 42.059 0.048 0.000 0.894 119 L HN 0.235 nan 8.230 nan 0.000 0.432 120 E N -0.450 119.833 120.200 0.137 0.000 2.085 120 E HA -0.254 4.096 4.350 -0.001 0.000 0.194 120 E C 1.935 178.638 176.600 0.172 0.000 0.994 120 E CA 1.646 58.160 56.400 0.189 0.000 0.801 120 E CB -0.350 29.413 29.700 0.105 0.000 0.743 120 E HN 0.675 nan 8.360 nan 0.000 0.453 121 N N 0.587 119.351 118.700 0.106 0.000 2.223 121 N HA -0.138 4.602 4.740 -0.001 0.000 0.185 121 N C 1.665 177.224 175.510 0.081 0.000 1.016 121 N CA 0.687 53.794 53.050 0.095 0.000 0.863 121 N CB 0.058 38.582 38.487 0.063 0.000 0.983 121 N HN 0.061 nan 8.380 nan 0.000 0.429 122 K N 0.164 120.574 120.400 0.016 0.000 2.097 122 K HA -0.141 4.178 4.320 -0.001 0.000 0.206 122 K C 1.365 177.959 176.600 -0.010 0.000 1.049 122 K CA 1.168 57.422 56.287 -0.055 0.000 0.933 122 K CB -0.144 32.241 32.500 -0.193 0.000 0.717 122 K HN 0.352 nan 8.250 nan 0.000 0.442 123 Y N 0.664 121.013 120.300 0.083 0.000 2.373 123 Y HA -0.073 4.477 4.550 -0.000 0.000 0.293 123 Y C 2.018 178.019 175.900 0.167 0.000 1.129 123 Y CA 0.531 58.699 58.100 0.112 0.000 1.226 123 Y CB -0.048 38.416 38.460 0.008 0.000 1.000 123 Y HN -0.012 nan 8.280 nan 0.000 0.549 124 I N -0.259 120.500 120.570 0.315 0.000 2.546 124 I HA -0.239 3.930 4.170 -0.001 0.000 0.255 124 I C 1.420 177.720 176.117 0.305 0.000 1.163 124 I CA 0.899 62.407 61.300 0.346 0.000 1.457 124 I CB -0.329 37.829 38.000 0.262 0.000 1.092 124 I HN 0.174 nan 8.210 nan 0.000 0.434 125 D N 1.653 122.174 120.400 0.203 0.000 2.158 125 D HA -0.205 4.434 4.640 -0.001 0.000 0.197 125 D C 2.283 178.674 176.300 0.152 0.000 0.995 125 D CA 1.514 55.620 54.000 0.176 0.000 0.846 125 D CB -0.209 40.646 40.800 0.091 0.000 0.941 125 D HN 0.356 nan 8.370 nan 0.000 0.456 126 A N 0.144 122.976 122.820 0.020 0.000 1.892 126 A HA -0.262 4.057 4.320 -0.001 0.000 0.218 126 A C 2.045 179.445 177.584 -0.306 0.000 1.188 126 A CA 1.442 53.329 52.037 -0.249 0.000 0.631 126 A CB -1.071 17.435 19.000 -0.823 0.000 0.822 126 A HN 0.265 nan 8.150 nan 0.000 0.447 127 Y N -1.314 118.922 120.300 -0.106 0.000 2.163 127 Y HA -0.179 4.371 4.550 -0.000 0.000 0.288 127 Y C 2.575 178.515 175.900 0.066 0.000 1.136 127 Y CA 1.458 59.497 58.100 -0.102 0.000 1.147 127 Y CB -0.760 37.766 38.460 0.110 0.000 0.987 127 Y HN 0.534 nan 8.280 nan 0.000 0.509 128 H N 0.076 119.340 119.070 0.324 0.000 2.321 128 H HA -0.177 4.379 4.556 -0.001 0.000 0.295 128 H C 2.198 177.670 175.328 0.240 0.000 1.102 128 H CA 2.236 58.469 56.048 0.309 0.000 1.266 128 H CB -0.324 29.565 29.762 0.212 0.000 1.363 128 H HN 0.193 nan 8.280 nan 0.000 0.492 129 V N 1.363 121.473 119.914 0.327 0.000 2.261 129 V HA -0.267 3.852 4.120 -0.001 0.000 0.246 129 V C 3.017 179.222 176.094 0.185 0.000 1.047 129 V CA 1.927 64.372 62.300 0.241 0.000 1.015 129 V CB -0.663 31.257 31.823 0.162 0.000 0.642 129 V HN 0.340 nan 8.190 nan 0.000 0.446 130 I N -0.846 119.788 120.570 0.106 0.000 2.151 130 I HA -0.301 3.869 4.170 -0.001 0.000 0.243 130 I C 2.369 178.674 176.117 0.314 0.000 1.080 130 I CA 1.933 63.304 61.300 0.118 0.000 1.339 130 I CB -0.447 37.522 38.000 -0.052 0.000 1.039 130 I HN 0.223 nan 8.210 nan 0.000 0.409 131 F N 0.910 121.046 119.950 0.310 0.000 2.146 131 F HA -0.183 4.344 4.527 -0.000 0.000 0.298 131 F C 2.546 178.565 175.800 0.366 0.000 1.096 131 F CA 1.422 59.607 58.000 0.309 0.000 1.275 131 F CB -0.849 38.129 39.000 -0.036 0.000 1.008 131 F HN -0.041 nan 8.300 nan 0.000 0.480 132 K N 0.354 120.953 120.400 0.333 0.000 2.032 132 K HA -0.197 4.123 4.320 -0.001 0.000 0.209 132 K C 1.997 178.722 176.600 0.208 0.000 1.048 132 K CA 1.747 58.166 56.287 0.219 0.000 0.927 132 K CB -0.050 32.568 32.500 0.197 0.000 0.712 132 K HN 0.045 nan 8.250 nan 0.000 0.441 133 E N -0.211 120.104 120.200 0.192 0.000 2.110 133 E HA -0.128 4.222 4.350 -0.001 0.000 0.193 133 E C 2.088 178.674 176.600 -0.025 0.000 0.988 133 E CA 1.295 57.746 56.400 0.085 0.000 0.804 133 E CB -0.496 29.248 29.700 0.074 0.000 0.745 133 E HN 0.579 nan 8.360 nan 0.000 0.458 134 G N 1.280 110.086 108.800 0.010 0.000 2.450 134 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.220 134 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.220 134 G C 1.491 175.966 174.900 -0.710 0.000 1.130 134 G CA 0.904 45.513 45.100 -0.818 0.000 0.760 134 G HN 0.294 nan 8.290 nan 0.000 0.557 135 N N -0.160 118.482 118.700 -0.097 0.000 2.028 135 N HA -0.080 4.660 4.740 -0.001 0.000 0.194 135 N C 1.538 177.007 175.510 -0.070 0.000 1.050 135 N CA 0.698 53.747 53.050 -0.002 0.000 0.848 135 N CB -0.192 38.377 38.487 0.136 0.000 1.038 135 N HN 0.073 nan 8.380 nan 0.000 0.423 136 L N 0.997 122.198 121.223 -0.036 0.000 2.740 136 L HA -0.070 4.269 4.340 -0.001 0.000 0.242 136 L C 0.246 177.069 176.870 -0.078 0.000 1.175 136 L CA 1.411 56.229 54.840 -0.038 0.000 0.859 136 L CB -1.076 40.978 42.059 -0.008 0.000 0.992 136 L HN 0.227 nan 8.230 nan 0.000 0.454 137 N N -1.420 117.194 118.700 -0.145 0.000 2.116 137 N HA 0.263 5.003 4.740 -0.001 0.000 0.230 137 N C 1.078 176.478 175.510 -0.184 0.000 1.326 137 N CA 0.554 53.508 53.050 -0.160 0.000 0.867 137 N CB 0.890 39.261 38.487 -0.193 0.000 1.174 137 N HN 0.110 nan 8.380 nan 0.000 0.506 138 G N 1.067 109.759 108.800 -0.180 0.000 2.258 138 G HA2 -0.342 3.618 3.960 -0.001 0.000 0.274 138 G HA3 -0.342 3.618 3.960 -0.001 0.000 0.274 138 G C 0.758 175.543 174.900 -0.191 0.000 1.021 138 G CA 0.810 45.824 45.100 -0.143 0.000 0.798 138 G HN 0.469 nan 8.290 nan 0.000 0.507 139 E N -1.953 118.006 120.200 -0.402 0.000 2.158 139 E HA 0.158 4.508 4.350 -0.001 0.000 0.191 139 E C 0.994 177.494 176.600 -0.166 0.000 0.982 139 E CA 1.237 57.381 56.400 -0.427 0.000 0.823 139 E CB 0.152 29.308 29.700 -0.907 0.000 0.766 139 E HN 0.927 nan 8.360 nan 0.000 0.468 140 W N -1.291 120.022 121.300 0.021 0.000 2.982 140 W HA 0.475 5.135 4.660 -0.000 0.000 0.344 140 W C -1.206 175.309 176.519 -0.007 0.000 1.215 140 W CA -1.147 56.198 57.345 0.000 0.000 1.182 140 W CB 0.603 30.064 29.460 0.002 0.000 1.437 140 W HN -0.339 nan 8.180 nan 0.000 0.570 141 S N 1.519 117.406 115.700 0.312 0.000 2.718 141 S HA 0.699 5.169 4.470 -0.001 0.000 0.294 141 S C -1.262 173.409 174.600 0.118 0.000 1.157 141 S CA -0.467 57.845 58.200 0.186 0.000 1.121 141 S CB -0.364 62.885 63.200 0.082 0.000 1.015 141 S HN 0.438 nan 8.310 nan 0.000 0.479 142 I N 5.348 125.993 120.570 0.125 0.000 2.406 142 I HA 0.374 4.544 4.170 -0.001 0.000 0.290 142 I C 1.046 177.151 176.117 -0.021 0.000 0.999 142 I CA -0.587 60.691 61.300 -0.037 0.000 1.124 142 I CB 1.923 39.808 38.000 -0.192 0.000 1.289 142 I HN 0.785 nan 8.210 nan 0.000 0.441 143 N N 3.510 122.182 118.700 -0.046 0.000 2.236 143 N HA -0.008 4.731 4.740 -0.001 0.000 0.196 143 N C -0.468 175.020 175.510 -0.036 0.000 1.114 143 N CA -0.185 52.850 53.050 -0.024 0.000 0.859 143 N CB 0.378 38.854 38.487 -0.018 0.000 0.982 143 N HN 0.592 nan 8.380 nan 0.000 0.493 144 D N 0.931 121.284 120.400 -0.078 0.000 2.886 144 D HA 0.119 4.758 4.640 -0.001 0.000 0.355 144 D C 1.108 177.337 176.300 -0.118 0.000 1.274 144 D CA -0.653 53.303 54.000 -0.073 0.000 0.836 144 D CB 0.503 41.258 40.800 -0.075 0.000 1.109 144 D HN -0.130 nan 8.370 nan 0.000 0.488 145 V N 1.311 121.153 119.914 -0.120 0.000 2.220 145 V HA -0.395 3.725 4.120 -0.001 0.000 0.250 145 V C 2.293 178.322 176.094 -0.108 0.000 1.056 145 V CA 2.126 64.307 62.300 -0.198 0.000 1.016 145 V CB -0.619 31.027 31.823 -0.294 0.000 0.639 145 V HN 0.476 nan 8.190 nan 0.000 0.446 146 N N 0.295 119.022 118.700 0.046 0.000 2.096 146 N HA -0.266 4.473 4.740 -0.001 0.000 0.195 146 N C 1.821 177.380 175.510 0.082 0.000 1.017 146 N CA 2.015 55.171 53.050 0.177 0.000 0.870 146 N CB -0.367 38.228 38.487 0.180 0.000 1.024 146 N HN 0.584 nan 8.380 nan 0.000 0.434 147 A N 1.276 124.100 122.820 0.007 0.000 1.825 147 A HA -0.056 4.263 4.320 -0.001 0.000 0.214 147 A C 2.566 180.122 177.584 -0.048 0.000 1.206 147 A CA 1.402 53.429 52.037 -0.017 0.000 0.609 147 A CB -1.006 17.968 19.000 -0.042 0.000 0.851 147 A HN 0.086 nan 8.150 nan 0.000 0.445 148 V N 0.359 120.179 119.914 -0.157 0.000 2.546 148 V HA -0.251 3.868 4.120 -0.001 0.000 0.254 148 V C 2.764 178.783 176.094 -0.124 0.000 1.076 148 V CA 2.301 64.460 62.300 -0.235 0.000 1.087 148 V CB -0.810 30.631 31.823 -0.636 0.000 0.674 148 V HN 0.562 nan 8.190 nan 0.000 0.470 149 S N -0.721 114.968 115.700 -0.019 0.000 2.368 149 S HA -0.165 4.305 4.470 -0.001 0.000 0.224 149 S C 1.986 176.651 174.600 0.108 0.000 1.029 149 S CA 1.348 59.687 58.200 0.232 0.000 0.988 149 S CB -0.176 63.228 63.200 0.341 0.000 0.838 149 S HN 0.624 nan 8.310 nan 0.000 0.462 150 K N 0.744 121.193 120.400 0.082 0.000 2.097 150 K HA 0.065 4.385 4.320 -0.001 0.000 0.205 150 K C 1.933 178.536 176.600 0.005 0.000 1.050 150 K CA 0.919 57.239 56.287 0.056 0.000 0.938 150 K CB -0.253 32.283 32.500 0.060 0.000 0.718 150 K HN 0.341 nan 8.250 nan 0.000 0.442 151 I N 1.178 121.757 120.570 0.016 0.000 2.113 151 I HA -0.286 3.884 4.170 -0.001 0.000 0.238 151 I C 2.606 178.695 176.117 -0.047 0.000 1.070 151 I CA 1.189 62.512 61.300 0.039 0.000 1.332 151 I CB -0.588 37.492 38.000 0.134 0.000 1.044 151 I HN 0.133 nan 8.210 nan 0.000 0.402 152 A N 1.072 123.802 122.820 -0.151 0.000 1.859 152 A HA -0.287 4.033 4.320 -0.001 0.000 0.217 152 A C 2.575 179.836 177.584 -0.539 0.000 1.198 152 A CA 2.528 54.291 52.037 -0.457 0.000 0.629 152 A CB -1.187 17.514 19.000 -0.498 0.000 0.830 152 A HN 0.475 nan 8.150 nan 0.000 0.446 153 A N 0.233 122.682 122.820 -0.618 0.000 1.869 153 A HA -0.308 4.012 4.320 -0.001 0.000 0.218 153 A C 1.960 179.451 177.584 -0.155 0.000 1.203 153 A CA 2.183 54.050 52.037 -0.283 0.000 0.638 153 A CB -0.898 18.110 19.000 0.013 0.000 0.831 153 A HN 0.629 nan 8.150 nan 0.000 0.450 154 N N 0.091 118.722 118.700 -0.115 0.000 2.188 154 N HA -0.085 4.655 4.740 -0.001 0.000 0.184 154 N C 1.928 177.364 175.510 -0.124 0.000 1.018 154 N CA 1.472 54.469 53.050 -0.088 0.000 0.858 154 N CB -0.593 37.873 38.487 -0.035 0.000 0.989 154 N HN 0.524 nan 8.380 nan 0.000 0.426 155 A N 1.130 123.854 122.820 -0.159 0.000 1.858 155 A HA -0.082 4.237 4.320 -0.001 0.000 0.216 155 A C 2.578 179.906 177.584 -0.427 0.000 1.190 155 A CA 1.361 53.254 52.037 -0.241 0.000 0.617 155 A CB -0.923 17.965 19.000 -0.188 0.000 0.827 155 A HN 0.082 nan 8.150 nan 0.000 0.443 156 V N 0.912 120.552 119.914 -0.456 0.000 2.287 156 V HA -0.287 3.833 4.120 -0.001 0.000 0.248 156 V C 2.450 178.366 176.094 -0.297 0.000 1.053 156 V CA 2.434 64.479 62.300 -0.426 0.000 1.027 156 V CB -1.122 30.558 31.823 -0.239 0.000 0.646 156 V HN 0.733 nan 8.190 nan 0.000 0.447 157 N N 0.658 119.217 118.700 -0.236 0.000 2.272 157 N HA -0.118 4.622 4.740 -0.001 0.000 0.185 157 N C 1.747 177.120 175.510 -0.230 0.000 1.014 157 N CA 1.490 54.394 53.050 -0.245 0.000 0.870 157 N CB -0.432 37.914 38.487 -0.234 0.000 0.975 157 N HN 0.446 nan 8.380 nan 0.000 0.433 158 G N 0.092 108.803 108.800 -0.149 0.000 2.408 158 G HA2 -0.121 3.839 3.960 -0.001 0.000 0.217 158 G HA3 -0.121 3.839 3.960 -0.001 0.000 0.217 158 G C 1.550 176.453 174.900 0.006 0.000 1.150 158 G CA 0.497 45.608 45.100 0.019 0.000 0.776 158 G HN 0.356 nan 8.290 nan 0.000 0.542 159 I N 0.365 120.851 120.570 -0.140 0.000 2.315 159 I HA -0.109 4.061 4.170 -0.001 0.000 0.248 159 I C 2.660 178.712 176.117 -0.109 0.000 1.117 159 I CA 0.319 61.543 61.300 -0.127 0.000 1.404 159 I CB -0.064 37.788 38.000 -0.248 0.000 1.071 159 I HN 0.017 nan 8.210 nan 0.000 0.419 160 V N 0.370 120.181 119.914 -0.172 0.000 2.379 160 V HA -0.229 3.891 4.120 -0.001 0.000 0.245 160 V C 2.426 178.415 176.094 -0.176 0.000 1.044 160 V CA 2.302 64.501 62.300 -0.169 0.000 1.036 160 V CB -0.656 31.028 31.823 -0.231 0.000 0.664 160 V HN 0.434 nan 8.190 nan 0.000 0.453 161 T N -0.465 113.903 114.554 -0.310 0.000 2.896 161 T HA 0.024 4.374 4.350 -0.001 0.000 0.263 161 T C 0.963 175.348 174.700 -0.525 0.000 1.050 161 T CA 1.096 62.886 62.100 -0.516 0.000 1.140 161 T CB -0.234 68.098 68.868 -0.893 0.000 0.877 161 T HN 0.420 nan 8.240 nan 0.000 0.457 162 F N 1.445 121.364 119.950 -0.052 0.000 2.925 162 F HA 0.325 4.852 4.527 -0.000 0.000 0.302 162 F C 1.351 177.146 175.800 -0.008 0.000 1.189 162 F CA -0.418 57.561 58.000 -0.035 0.000 1.346 162 F CB 0.230 39.201 39.000 -0.047 0.000 0.954 162 F HN 0.037 nan 8.300 nan 0.000 0.506 163 T N -3.737 110.894 114.554 0.128 0.000 3.051 163 T HA 0.005 4.354 4.350 -0.001 0.000 0.254 163 T C 1.255 176.034 174.700 0.131 0.000 0.916 163 T CA -0.018 62.149 62.100 0.111 0.000 0.894 163 T CB -0.208 68.701 68.868 0.068 0.000 1.251 163 T HN 0.162 nan 8.240 nan 0.000 0.517 164 H N 2.797 121.865 119.070 -0.002 0.000 1.835 164 H HA -0.314 4.242 4.556 -0.001 0.000 0.171 164 H C 2.244 177.610 175.328 0.063 0.000 1.199 164 H CA 2.988 59.034 56.048 -0.004 0.000 1.661 164 H CB -0.076 29.645 29.762 -0.068 0.000 1.993 164 H HN 0.489 nan 8.280 nan 0.000 0.831 165 E N 1.997 122.303 120.200 0.177 0.000 2.086 165 E HA -0.216 4.133 4.350 -0.001 0.000 0.200 165 E C 0.349 177.000 176.600 0.086 0.000 1.012 165 E CA 1.496 57.967 56.400 0.119 0.000 0.812 165 E CB -0.731 29.027 29.700 0.096 0.000 0.743 165 E HN 0.762 nan 8.360 nan 0.000 0.453 166 Q N 2.247 122.091 119.800 0.073 0.000 2.428 166 Q HA 0.021 4.361 4.340 -0.001 0.000 0.276 166 Q C 0.777 176.805 176.000 0.047 0.000 1.059 166 Q CA -0.042 55.793 55.803 0.054 0.000 0.923 166 Q CB -0.012 28.755 28.738 0.048 0.000 1.283 166 Q HN 0.373 nan 8.270 nan 0.000 0.447 167 N N 2.041 120.758 118.700 0.028 0.000 2.441 167 N HA -0.111 4.629 4.740 -0.001 0.000 0.251 167 N C 0.611 176.110 175.510 -0.019 0.000 1.242 167 N CA -0.171 52.881 53.050 0.004 0.000 0.898 167 N CB 0.709 39.194 38.487 -0.004 0.000 1.100 167 N HN 0.698 nan 8.380 nan 0.000 0.443 168 I N 2.220 122.742 120.570 -0.080 0.000 2.315 168 I HA -0.310 3.860 4.170 -0.001 0.000 0.251 168 I C 0.975 177.049 176.117 -0.071 0.000 1.125 168 I CA 1.509 62.731 61.300 -0.131 0.000 1.392 168 I CB -0.846 36.964 38.000 -0.317 0.000 1.065 168 I HN 0.594 nan 8.210 nan 0.000 0.424 169 N N 0.576 119.247 118.700 -0.049 0.000 2.171 169 N HA -0.201 4.539 4.740 -0.001 0.000 0.184 169 N C 1.698 177.208 175.510 -0.001 0.000 1.021 169 N CA 1.079 54.115 53.050 -0.023 0.000 0.854 169 N CB -0.177 38.299 38.487 -0.018 0.000 0.994 169 N HN 0.285 nan 8.380 nan 0.000 0.426 170 E N 1.648 121.851 120.200 0.004 0.000 2.049 170 E HA -0.158 4.191 4.350 -0.001 0.000 0.198 170 E C 1.678 178.294 176.600 0.028 0.000 1.007 170 E CA 1.476 57.887 56.400 0.020 0.000 0.809 170 E CB 0.019 29.732 29.700 0.022 0.000 0.749 170 E HN 0.231 nan 8.360 nan 0.000 0.450 171 R N 0.223 120.736 120.500 0.022 0.000 2.082 171 R HA -0.138 4.202 4.340 -0.001 0.000 0.234 171 R C 2.436 178.752 176.300 0.027 0.000 1.136 171 R CA 1.656 57.771 56.100 0.025 0.000 0.935 171 R CB -0.937 29.377 30.300 0.023 0.000 0.842 171 R HN 0.305 nan 8.270 nan 0.000 0.430 172 I N 1.674 122.254 120.570 0.018 0.000 2.185 172 I HA -0.307 3.863 4.170 -0.001 0.000 0.246 172 I C 2.537 178.687 176.117 0.055 0.000 1.088 172 I CA 1.432 62.749 61.300 0.028 0.000 1.347 172 I CB -0.984 37.025 38.000 0.016 0.000 1.041 172 I HN 0.174 nan 8.210 nan 0.000 0.415 173 K N 1.374 121.804 120.400 0.050 0.000 2.002 173 K HA -0.136 4.184 4.320 -0.001 0.000 0.209 173 K C 2.247 178.903 176.600 0.093 0.000 1.048 173 K CA 1.411 57.738 56.287 0.066 0.000 0.930 173 K CB -0.564 31.966 32.500 0.050 0.000 0.714 173 K HN 0.301 nan 8.250 nan 0.000 0.438 174 L N 0.381 121.654 121.223 0.083 0.000 2.012 174 L HA -0.235 4.105 4.340 -0.001 0.000 0.210 174 L C 2.766 179.724 176.870 0.146 0.000 1.073 174 L CA 1.456 56.358 54.840 0.105 0.000 0.748 174 L CB -0.506 41.599 42.059 0.077 0.000 0.891 174 L HN 0.221 nan 8.230 nan 0.000 0.431 175 M N 0.526 120.194 119.600 0.113 0.000 2.073 175 M HA -0.245 4.234 4.480 -0.001 0.000 0.258 175 M C 1.974 178.412 176.300 0.230 0.000 1.070 175 M CA 1.881 57.264 55.300 0.137 0.000 1.103 175 M CB -0.667 31.967 32.600 0.057 0.000 1.321 175 M HN 0.139 nan 8.290 nan 0.000 0.405 176 N N 0.056 118.882 118.700 0.211 0.000 2.205 176 N HA -0.180 4.560 4.740 -0.001 0.000 0.186 176 N C 1.669 177.376 175.510 0.329 0.000 1.015 176 N CA 1.321 54.560 53.050 0.315 0.000 0.862 176 N CB -0.400 38.236 38.487 0.248 0.000 0.986 176 N HN 0.339 nan 8.380 nan 0.000 0.429 177 K N 1.021 121.564 120.400 0.238 0.000 2.025 177 K HA -0.072 4.247 4.320 -0.001 0.000 0.207 177 K C 1.901 178.620 176.600 0.199 0.000 1.049 177 K CA 0.849 57.259 56.287 0.204 0.000 0.933 177 K CB -0.905 31.693 32.500 0.163 0.000 0.714 177 K HN 0.098 nan 8.250 nan 0.000 0.438 178 F N 1.056 121.070 119.950 0.106 0.000 2.065 178 F HA -0.211 4.316 4.527 -0.001 0.000 0.298 178 F C 1.982 177.858 175.800 0.128 0.000 1.112 178 F CA 2.126 60.189 58.000 0.104 0.000 1.212 178 F CB -0.853 38.178 39.000 0.053 0.000 0.975 178 F HN 0.033 nan 8.300 nan 0.000 0.476 179 S N -0.216 115.466 115.700 -0.030 0.000 2.440 179 S HA -0.275 4.195 4.470 -0.001 0.000 0.240 179 S C 1.937 176.355 174.600 -0.303 0.000 1.014 179 S CA 1.449 59.509 58.200 -0.233 0.000 0.980 179 S CB -0.442 62.526 63.200 -0.386 0.000 0.775 179 S HN 0.629 nan 8.310 nan 0.000 0.499 180 Q N 0.350 120.100 119.800 -0.083 0.000 2.061 180 Q HA 0.052 4.392 4.340 -0.001 0.000 0.195 180 Q C 2.120 178.121 176.000 0.003 0.000 0.967 180 Q CA 0.875 56.716 55.803 0.064 0.000 0.829 180 Q CB -0.131 28.754 28.738 0.244 0.000 0.900 180 Q HN 0.494 nan 8.270 nan 0.000 0.450 181 I N 0.494 121.051 120.570 -0.022 0.000 2.151 181 I HA -0.304 3.865 4.170 -0.001 0.000 0.243 181 I C 2.224 178.275 176.117 -0.110 0.000 1.080 181 I CA 1.358 62.632 61.300 -0.043 0.000 1.339 181 I CB -0.398 37.593 38.000 -0.015 0.000 1.039 181 I HN 0.243 nan 8.210 nan 0.000 0.409 182 F N 1.086 120.801 119.950 -0.393 0.000 2.051 182 F HA -0.247 4.280 4.527 -0.001 0.000 0.296 182 F C 2.280 177.890 175.800 -0.316 0.000 1.122 182 F CA 1.565 59.318 58.000 -0.411 0.000 1.201 182 F CB -0.269 38.325 39.000 -0.677 0.000 0.978 182 F HN -0.120 nan 8.300 nan 0.000 0.472 183 L N 0.927 122.129 121.223 -0.034 0.000 2.127 183 L HA -0.276 4.063 4.340 -0.001 0.000 0.211 183 L C 2.188 179.001 176.870 -0.095 0.000 1.089 183 L CA 1.740 56.505 54.840 -0.125 0.000 0.757 183 L CB -1.267 40.759 42.059 -0.054 0.000 0.899 183 L HN 0.329 nan 8.230 nan 0.000 0.434 184 N N -0.643 118.014 118.700 -0.072 0.000 2.142 184 N HA -0.120 4.620 4.740 -0.001 0.000 0.186 184 N C 1.461 176.909 175.510 -0.104 0.000 1.023 184 N CA 1.027 54.050 53.050 -0.044 0.000 0.852 184 N CB -0.090 38.388 38.487 -0.016 0.000 0.998 184 N HN 0.400 nan 8.380 nan 0.000 0.424 185 G N 0.560 109.242 108.800 -0.197 0.000 3.295 185 G HA2 0.185 4.145 3.960 -0.001 0.000 0.231 185 G HA3 0.185 4.145 3.960 -0.001 0.000 0.231 185 G C 0.985 175.714 174.900 -0.286 0.000 1.277 185 G CA -0.181 44.780 45.100 -0.232 0.000 1.013 185 G HN 0.271 nan 8.290 nan 0.000 0.509 186 L N 0.136 121.218 121.223 -0.234 0.000 2.817 186 L HA 0.233 4.572 4.340 -0.001 0.000 0.248 186 L C 1.103 177.927 176.870 -0.078 0.000 1.133 186 L CA -0.021 54.683 54.840 -0.227 0.000 0.935 186 L CB 0.352 42.227 42.059 -0.306 0.000 1.266 186 L HN 0.270 nan 8.230 nan 0.000 0.535 187 S N 0.000 115.676 115.700 -0.040 0.000 2.498 187 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 187 S CA 0.000 58.205 58.200 0.007 0.000 1.107 187 S CB 0.000 63.227 63.200 0.045 0.000 0.593 187 S HN 0.000 nan 8.310 nan 0.000 0.517