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 1uul_1_G DATA FIRST_RESID 4 DATA SEQUENCE GEAEDLHPAP DFNETALMPN GTFKKVALTS YKGKWLVLFF YPMDFTFVCP DATA SEQUENCE TEICQFSDRV KEFSDIGCEV LACSMDSEYS HLAWTSIERK RGGLGQMNIP DATA SEQUENCE ILADKTKCIM KSYGVLKEED GVAYRGLFII DPKQNLRQIT VNDLPVGRDV DATA SEQUENCE DEALRLVKAF QFVEKHGEVC PANWKPGDKT MKPDPEKSKE YFGA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 4 G C 0.000 174.869 174.900 -0.052 0.000 0.946 4 G CA 0.000 45.081 45.100 -0.031 0.000 0.502 5 E N -0.302 119.848 120.200 -0.083 0.000 2.453 5 E HA 0.237 4.587 4.350 -0.000 0.000 0.207 5 E C 1.062 177.578 176.600 -0.140 0.000 1.212 5 E CA 0.644 56.986 56.400 -0.096 0.000 0.959 5 E CB -0.256 29.383 29.700 -0.102 0.000 0.957 5 E HN 0.702 nan 8.360 nan 0.000 0.540 6 A N 1.631 124.357 122.820 -0.156 0.000 2.280 6 A HA 0.252 4.572 4.320 -0.000 0.000 0.320 6 A C -0.480 177.099 177.584 -0.009 0.000 1.366 6 A CA -0.557 51.374 52.037 -0.177 0.000 0.938 6 A CB 0.417 19.213 19.000 -0.340 0.000 1.157 6 A HN 0.214 nan 8.150 nan 0.000 0.536 7 E N 1.930 122.151 120.200 0.036 0.000 2.207 7 E HA 0.245 4.595 4.350 -0.000 0.000 0.270 7 E C -1.220 175.385 176.600 0.009 0.000 0.927 7 E CA -1.003 55.429 56.400 0.053 0.000 0.799 7 E CB 1.593 31.368 29.700 0.125 0.000 1.172 7 E HN 0.577 nan 8.360 nan 0.000 0.404 8 D N 1.979 122.368 120.400 -0.018 0.000 2.455 8 D HA 0.015 4.655 4.640 -0.000 0.000 0.241 8 D C 0.653 176.867 176.300 -0.144 0.000 1.138 8 D CA 0.202 54.186 54.000 -0.027 0.000 0.877 8 D CB 0.579 41.378 40.800 -0.001 0.000 1.187 8 D HN 0.280 nan 8.370 nan 0.000 0.451 9 L N 1.958 123.130 121.223 -0.084 0.000 4.351 9 L HA -0.249 4.091 4.340 -0.000 0.000 0.410 9 L C -0.484 176.337 176.870 -0.080 0.000 1.150 9 L CA 1.234 56.015 54.840 -0.099 0.000 0.961 9 L CB -2.357 39.629 42.059 -0.123 0.000 2.130 9 L HN 0.609 nan 8.230 nan 0.000 0.787 10 H N -1.182 117.882 119.070 -0.011 0.000 2.797 10 H HA 0.621 5.177 4.556 -0.000 0.000 0.372 10 H C -2.067 173.238 175.328 -0.038 0.000 1.168 10 H CA -2.517 53.516 56.048 -0.025 0.000 1.163 10 H CB 1.348 31.092 29.762 -0.029 0.000 1.778 10 H HN -0.249 nan 8.280 nan 0.000 0.551 11 P HA 0.032 nan 4.420 nan 0.000 0.262 11 P C -0.527 176.769 177.300 -0.007 0.000 1.182 11 P CA 0.064 63.168 63.100 0.007 0.000 0.761 11 P CB 0.180 31.863 31.700 -0.028 0.000 0.795 12 A N 6.297 129.112 122.820 -0.008 0.000 2.483 12 A HA 0.327 4.647 4.320 -0.000 0.000 0.238 12 A C -1.968 175.577 177.584 -0.066 0.000 1.070 12 A CA -1.024 50.999 52.037 -0.023 0.000 0.770 12 A CB -1.251 17.810 19.000 0.101 0.000 1.008 12 A HN 0.403 nan 8.150 nan 0.000 0.497 13 P HA 0.111 nan 4.420 nan 0.000 0.263 13 P C -0.663 176.677 177.300 0.067 0.000 1.195 13 P CA 0.119 63.135 63.100 -0.141 0.000 0.762 13 P CB 0.390 31.879 31.700 -0.352 0.000 0.799 14 D N 2.971 123.378 120.400 0.013 0.000 2.350 14 D HA 0.304 4.944 4.640 -0.000 0.000 0.249 14 D C -0.719 175.621 176.300 0.067 0.000 1.119 14 D CA 0.021 53.996 54.000 -0.041 0.000 0.886 14 D CB 0.042 40.797 40.800 -0.075 0.000 1.195 14 D HN 0.189 nan 8.370 nan 0.000 0.437 15 F N 1.194 121.188 119.950 0.074 0.000 2.611 15 F HA 0.660 5.187 4.527 -0.000 0.000 0.324 15 F C -0.889 174.936 175.800 0.042 0.000 1.061 15 F CA -1.409 56.628 58.000 0.061 0.000 0.954 15 F CB 1.332 40.374 39.000 0.070 0.000 1.301 15 F HN 0.219 nan 8.300 nan 0.000 0.482 16 N N 1.124 119.997 118.700 0.288 0.000 2.969 16 N HA 0.243 4.983 4.740 -0.000 0.000 0.230 16 N C -1.861 173.746 175.510 0.163 0.000 1.397 16 N CA -0.046 53.111 53.050 0.178 0.000 0.762 16 N CB 0.607 39.128 38.487 0.057 0.000 1.495 16 N HN 0.679 nan 8.380 nan 0.000 0.583 17 E N 0.021 120.334 120.200 0.188 0.000 2.378 17 E HA 0.485 4.835 4.350 -0.000 0.000 0.265 17 E C -0.511 176.118 176.600 0.050 0.000 0.932 17 E CA -0.566 55.885 56.400 0.084 0.000 0.795 17 E CB 1.408 31.132 29.700 0.040 0.000 1.296 17 E HN 0.335 nan 8.360 nan 0.000 0.438 18 T N 0.809 115.362 114.554 -0.001 0.000 2.916 18 T HA 0.516 4.866 4.350 -0.000 0.000 0.303 18 T C -0.305 174.373 174.700 -0.037 0.000 1.025 18 T CA 0.080 62.160 62.100 -0.033 0.000 1.142 18 T CB 0.375 69.174 68.868 -0.115 0.000 0.947 18 T HN 0.434 nan 8.240 nan 0.000 0.544 19 A N 2.670 125.491 122.820 0.002 0.000 2.498 19 A HA 0.719 5.039 4.320 -0.000 0.000 0.298 19 A C -1.063 176.585 177.584 0.107 0.000 1.075 19 A CA -0.832 51.222 52.037 0.030 0.000 0.714 19 A CB 1.236 20.255 19.000 0.031 0.000 1.299 19 A HN 0.727 nan 8.150 nan 0.000 0.407 20 L N 2.894 124.201 121.223 0.141 0.000 2.283 20 L HA 0.449 4.789 4.340 -0.000 0.000 0.287 20 L C -0.183 176.759 176.870 0.119 0.000 1.073 20 L CA -0.086 54.892 54.840 0.230 0.000 0.822 20 L CB 0.176 42.385 42.059 0.249 0.000 1.186 20 L HN 0.651 nan 8.230 nan 0.000 0.436 21 M N 6.436 126.103 119.600 0.111 0.000 2.247 21 M HA 0.310 4.790 4.480 -0.000 0.000 0.326 21 M C -1.250 175.067 176.300 0.029 0.000 1.134 21 M CA -2.462 52.870 55.300 0.054 0.000 1.136 21 M CB -0.025 32.602 32.600 0.045 0.000 1.454 21 M HN 0.293 nan 8.290 nan 0.000 0.467 22 P HA -0.188 nan 4.420 nan 0.000 0.217 22 P C 0.725 178.025 177.300 -0.001 0.000 1.151 22 P CA 1.654 64.757 63.100 0.005 0.000 0.849 22 P CB -0.235 31.471 31.700 0.009 0.000 0.787 23 N N -1.903 116.795 118.700 -0.004 0.000 2.571 23 N HA -0.008 4.732 4.740 -0.000 0.000 0.189 23 N C 1.098 176.589 175.510 -0.032 0.000 1.154 23 N CA 0.744 53.785 53.050 -0.015 0.000 0.907 23 N CB -0.423 38.054 38.487 -0.017 0.000 0.977 23 N HN 0.141 nan 8.380 nan 0.000 0.449 24 G N 0.300 109.081 108.800 -0.032 0.000 2.159 24 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.227 24 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.227 24 G C 0.199 174.995 174.900 -0.175 0.000 0.986 24 G CA 0.393 45.453 45.100 -0.066 0.000 0.651 24 G HN 0.610 nan 8.290 nan 0.000 0.523 25 T N -1.209 113.262 114.554 -0.139 0.000 2.862 25 T HA 0.752 5.102 4.350 -0.000 0.000 0.276 25 T C -0.318 174.338 174.700 -0.073 0.000 0.974 25 T CA -0.732 61.233 62.100 -0.224 0.000 0.966 25 T CB 1.695 70.501 68.868 -0.103 0.000 1.072 25 T HN 0.266 nan 8.240 nan 0.000 0.538 26 F N 1.221 121.143 119.950 -0.046 0.000 2.426 26 F HA 0.685 5.212 4.527 -0.000 0.000 0.348 26 F C 0.428 176.210 175.800 -0.029 0.000 1.124 26 F CA -1.452 56.514 58.000 -0.056 0.000 1.008 26 F CB 1.382 40.324 39.000 -0.098 0.000 1.139 26 F HN 0.739 nan 8.300 nan 0.000 0.452 27 K N 2.688 123.196 120.400 0.180 0.000 2.536 27 K HA 0.452 4.771 4.320 -0.000 0.000 0.269 27 K C -1.265 175.379 176.600 0.074 0.000 0.965 27 K CA -0.922 55.424 56.287 0.099 0.000 0.860 27 K CB 2.093 34.632 32.500 0.065 0.000 1.423 27 K HN 0.372 nan 8.250 nan 0.000 0.438 28 K N 1.907 122.341 120.400 0.056 0.000 2.322 28 K HA 0.260 4.580 4.320 -0.000 0.000 0.283 28 K C -0.612 176.027 176.600 0.065 0.000 1.042 28 K CA -0.547 55.773 56.287 0.055 0.000 0.958 28 K CB 1.564 34.090 32.500 0.043 0.000 0.984 28 K HN 0.355 nan 8.250 nan 0.000 0.473 29 V N 1.965 121.945 119.914 0.109 0.000 2.459 29 V HA 0.492 4.612 4.120 -0.000 0.000 0.295 29 V C -0.285 175.941 176.094 0.219 0.000 1.029 29 V CA -0.884 61.508 62.300 0.152 0.000 0.874 29 V CB 1.612 33.568 31.823 0.221 0.000 0.985 29 V HN 0.876 nan 8.190 nan 0.000 0.438 30 A N 3.380 126.258 122.820 0.097 0.000 2.355 30 A HA 0.681 5.001 4.320 -0.000 0.000 0.317 30 A C 0.448 177.921 177.584 -0.185 0.000 1.094 30 A CA -0.529 51.478 52.037 -0.050 0.000 0.764 30 A CB 1.350 20.306 19.000 -0.073 0.000 1.230 30 A HN 0.847 nan 8.150 nan 0.000 0.448 31 L N 3.009 123.807 121.223 -0.709 0.000 2.051 31 L HA -0.200 4.140 4.340 -0.000 0.000 0.214 31 L C 2.540 179.329 176.870 -0.134 0.000 1.076 31 L CA 3.383 57.855 54.840 -0.613 0.000 0.758 31 L CB -0.856 40.675 42.059 -0.881 0.000 0.890 31 L HN 0.891 nan 8.230 nan 0.000 0.433 32 T N -4.212 110.243 114.554 -0.165 0.000 2.897 32 T HA -0.145 4.205 4.350 -0.000 0.000 0.271 32 T C 1.824 176.469 174.700 -0.092 0.000 1.084 32 T CA 1.300 63.341 62.100 -0.098 0.000 1.123 32 T CB -0.846 67.965 68.868 -0.094 0.000 0.865 32 T HN 0.413 nan 8.240 nan 0.000 0.496 33 S N 0.804 116.413 115.700 -0.151 0.000 2.469 33 S HA -0.000 4.470 4.470 -0.000 0.000 0.238 33 S C 0.981 175.379 174.600 -0.338 0.000 0.998 33 S CA 0.612 58.648 58.200 -0.274 0.000 0.957 33 S CB -0.499 62.427 63.200 -0.456 0.000 0.764 33 S HN 0.746 nan 8.310 nan 0.000 0.514 34 Y N 1.189 121.459 120.300 -0.050 0.000 2.457 34 Y HA 0.295 4.845 4.550 -0.000 0.000 0.263 34 Y C 0.834 176.708 175.900 -0.044 0.000 1.164 34 Y CA -0.487 57.599 58.100 -0.024 0.000 1.274 34 Y CB -0.029 38.428 38.460 -0.006 0.000 1.097 34 Y HN 0.035 nan 8.280 nan 0.000 0.523 35 K N 0.710 121.134 120.400 0.040 0.000 2.484 35 K HA 0.193 4.513 4.320 -0.000 0.000 0.280 35 K C 1.189 177.784 176.600 -0.008 0.000 1.013 35 K CA 1.346 57.629 56.287 -0.007 0.000 1.029 35 K CB -0.065 32.414 32.500 -0.034 0.000 0.902 35 K HN 0.503 nan 8.250 nan 0.000 0.481 36 G N 3.196 111.977 108.800 -0.031 0.000 2.254 36 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.225 36 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.225 36 G C -0.295 174.609 174.900 0.008 0.000 1.003 36 G CA -0.027 45.063 45.100 -0.017 0.000 0.622 36 G HN 0.562 nan 8.290 nan 0.000 0.507 37 K N -0.731 119.695 120.400 0.043 0.000 2.313 37 K HA 0.595 4.915 4.320 -0.000 0.000 0.235 37 K C -0.808 175.829 176.600 0.061 0.000 1.035 37 K CA -0.940 55.423 56.287 0.126 0.000 0.868 37 K CB 1.174 33.803 32.500 0.215 0.000 1.232 37 K HN 0.110 nan 8.250 nan 0.000 0.459 38 W N 1.183 122.556 121.300 0.121 0.000 2.313 38 W HA 0.410 5.070 4.660 -0.000 0.000 0.328 38 W C -0.159 176.413 176.519 0.088 0.000 1.197 38 W CA -0.342 57.065 57.345 0.104 0.000 1.235 38 W CB 0.567 30.105 29.460 0.129 0.000 1.158 38 W HN 0.263 nan 8.180 nan 0.000 0.578 39 L N 3.348 124.716 121.223 0.243 0.000 2.408 39 L HA 0.714 5.054 4.340 -0.000 0.000 0.268 39 L C -1.453 175.464 176.870 0.079 0.000 0.986 39 L CA -0.857 54.014 54.840 0.052 0.000 0.820 39 L CB 1.963 43.905 42.059 -0.196 0.000 1.303 39 L HN 0.143 nan 8.230 nan 0.000 0.411 40 V N 5.760 125.669 119.914 -0.009 0.000 2.313 40 V HA 0.415 4.535 4.120 -0.000 0.000 0.278 40 V C -0.558 175.463 176.094 -0.123 0.000 1.017 40 V CA -0.480 61.807 62.300 -0.021 0.000 0.823 40 V CB 1.294 33.061 31.823 -0.093 0.000 1.010 40 V HN 0.650 nan 8.190 nan 0.000 0.443 41 L N 8.097 129.282 121.223 -0.064 0.000 2.272 41 L HA 0.718 5.058 4.340 -0.000 0.000 0.289 41 L C -0.709 176.092 176.870 -0.115 0.000 1.032 41 L CA -0.167 54.539 54.840 -0.223 0.000 0.810 41 L CB 0.835 42.742 42.059 -0.252 0.000 1.205 41 L HN 0.548 nan 8.230 nan 0.000 0.422 42 F N 3.497 123.172 119.950 -0.459 0.000 2.540 42 F HA 0.732 5.259 4.527 -0.000 0.000 0.317 42 F C -1.441 174.137 175.800 -0.371 0.000 1.104 42 F CA -1.356 56.462 58.000 -0.304 0.000 0.913 42 F CB 0.787 39.594 39.000 -0.323 0.000 1.170 42 F HN 0.258 nan 8.300 nan 0.000 0.450 43 F N 3.360 123.341 119.950 0.051 0.000 2.397 43 F HA 0.615 5.142 4.527 -0.000 0.000 0.331 43 F C -0.362 175.550 175.800 0.187 0.000 1.090 43 F CA -0.786 57.199 58.000 -0.024 0.000 1.065 43 F CB 1.451 40.462 39.000 0.019 0.000 1.184 43 F HN 0.639 nan 8.300 nan 0.000 0.499 44 Y N 0.510 120.914 120.300 0.174 0.000 2.553 44 Y HA 0.568 5.118 4.550 -0.000 0.000 0.347 44 Y C -2.720 173.262 175.900 0.136 0.000 1.019 44 Y CA -2.851 55.363 58.100 0.190 0.000 1.032 44 Y CB 0.979 39.556 38.460 0.196 0.000 1.284 44 Y HN 0.212 nan 8.280 nan 0.000 0.466 45 P HA 0.024 nan 4.420 nan 0.000 0.214 45 P C -0.483 176.808 177.300 -0.014 0.000 1.162 45 P CA 1.589 64.713 63.100 0.040 0.000 0.874 45 P CB 0.498 32.250 31.700 0.086 0.000 0.784 46 M N -1.354 118.311 119.600 0.109 0.000 2.365 46 M HA 0.221 4.701 4.480 -0.000 0.000 0.287 46 M C -1.287 175.009 176.300 -0.008 0.000 1.154 46 M CA -0.800 54.511 55.300 0.019 0.000 0.941 46 M CB 2.679 35.256 32.600 -0.039 0.000 1.704 46 M HN -0.307 nan 8.290 nan 0.000 0.479 47 D N 1.444 121.748 120.400 -0.161 0.000 2.368 47 D HA 0.260 4.900 4.640 -0.000 0.000 0.240 47 D C 0.141 175.734 176.300 -1.179 0.000 1.169 47 D CA 0.747 54.190 54.000 -0.929 0.000 0.906 47 D CB 0.323 40.663 40.800 -0.767 0.000 1.187 47 D HN 0.561 nan 8.370 nan 0.000 0.435 48 F N -2.274 116.401 119.950 -2.125 0.000 3.034 48 F HA -0.290 4.237 4.527 -0.000 0.000 0.286 48 F C 1.346 176.726 175.800 -0.700 0.000 0.804 48 F CA 0.851 58.163 58.000 -1.146 0.000 1.161 48 F CB -2.575 36.009 39.000 -0.693 0.000 1.317 48 F HN 0.315 nan 8.300 nan 0.000 0.453 49 T N -3.443 110.762 114.554 -0.582 0.000 2.886 49 T HA 0.730 5.080 4.350 -0.000 0.000 0.259 49 T C 0.863 175.055 174.700 -0.846 0.000 1.125 49 T CA 0.415 61.896 62.100 -1.032 0.000 0.988 49 T CB 0.515 68.998 68.868 -0.643 0.000 2.203 49 T HN -0.084 nan 8.240 nan 0.000 0.552 50 F N -0.930 119.122 119.950 0.170 0.000 2.423 50 F HA 0.388 4.915 4.527 -0.000 0.000 0.269 50 F C 2.543 178.424 175.800 0.136 0.000 0.880 50 F CA -0.428 57.661 58.000 0.149 0.000 1.134 50 F CB -0.876 38.190 39.000 0.110 0.000 1.143 50 F HN 0.188 nan 8.300 nan 0.000 0.802 51 V N 0.300 120.399 119.914 0.309 0.000 2.407 51 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 51 V C 2.314 178.507 176.094 0.164 0.000 1.055 51 V CA 1.863 64.285 62.300 0.204 0.000 1.049 51 V CB -0.970 30.967 31.823 0.190 0.000 0.662 51 V HN 0.578 nan 8.190 nan 0.000 0.455 52 C N 0.108 119.517 119.300 0.180 0.000 2.385 52 C HA -0.119 4.341 4.460 -0.000 0.000 0.275 52 C C 0.651 175.660 174.990 0.031 0.000 1.207 52 C CA 1.491 60.594 59.018 0.141 0.000 1.760 52 C CB -2.381 25.491 27.740 0.220 0.000 2.051 52 C HN 0.492 nan 8.230 nan 0.000 0.467 53 P HA -0.107 nan 4.420 nan 0.000 0.216 53 P C 1.780 179.026 177.300 -0.090 0.000 1.153 53 P CA 2.945 65.975 63.100 -0.118 0.000 0.848 53 P CB -0.526 31.168 31.700 -0.010 0.000 0.787 54 T N -2.278 112.273 114.554 -0.005 0.000 2.759 54 T HA -0.194 4.156 4.350 -0.000 0.000 0.269 54 T C 1.737 176.412 174.700 -0.043 0.000 1.042 54 T CA 1.375 63.465 62.100 -0.017 0.000 1.140 54 T CB -0.947 67.933 68.868 0.020 0.000 0.864 54 T HN 0.179 nan 8.240 nan 0.000 0.455 55 E N 0.723 120.913 120.200 -0.016 0.000 2.015 55 E HA 0.023 4.373 4.350 -0.000 0.000 0.191 55 E C 2.312 178.910 176.600 -0.004 0.000 0.991 55 E CA 1.323 57.711 56.400 -0.020 0.000 0.802 55 E CB -0.265 29.473 29.700 0.064 0.000 0.759 55 E HN 0.539 nan 8.360 nan 0.000 0.447 56 I N 0.921 121.492 120.570 0.002 0.000 2.208 56 I HA -0.348 3.822 4.170 -0.000 0.000 0.245 56 I C 2.542 178.651 176.117 -0.014 0.000 1.097 56 I CA 0.777 62.102 61.300 0.042 0.000 1.363 56 I CB -0.318 37.552 38.000 -0.217 0.000 1.051 56 I HN 0.272 nan 8.210 nan 0.000 0.413 57 C N -0.034 119.202 119.300 -0.107 0.000 2.432 57 C HA -0.156 4.304 4.460 -0.000 0.000 0.277 57 C C 2.866 177.818 174.990 -0.063 0.000 1.249 57 C CA 0.591 59.548 59.018 -0.102 0.000 1.725 57 C CB -1.003 26.663 27.740 -0.124 0.000 2.028 57 C HN 0.515 nan 8.230 nan 0.000 0.477 58 Q N -0.219 119.526 119.800 -0.091 0.000 2.045 58 Q HA -0.191 4.149 4.340 -0.000 0.000 0.206 58 Q C 2.040 177.962 176.000 -0.130 0.000 0.991 58 Q CA 1.828 57.547 55.803 -0.140 0.000 0.851 58 Q CB -0.550 28.044 28.738 -0.240 0.000 0.911 58 Q HN 0.700 nan 8.270 nan 0.000 0.418 59 F N 0.342 120.204 119.950 -0.147 0.000 2.161 59 F HA -0.199 4.328 4.527 -0.000 0.000 0.300 59 F C 2.860 178.620 175.800 -0.066 0.000 1.089 59 F CA 1.433 59.335 58.000 -0.163 0.000 1.282 59 F CB -0.564 38.230 39.000 -0.342 0.000 1.010 59 F HN 0.033 nan 8.300 nan 0.000 0.485 60 S N -0.464 115.311 115.700 0.125 0.000 2.371 60 S HA -0.163 4.307 4.470 -0.000 0.000 0.224 60 S C 1.849 176.479 174.600 0.050 0.000 1.029 60 S CA 1.522 59.763 58.200 0.068 0.000 0.978 60 S CB -0.346 62.858 63.200 0.007 0.000 0.833 60 S HN 0.264 nan 8.310 nan 0.000 0.466 61 D N 1.003 121.416 120.400 0.021 0.000 2.178 61 D HA -0.005 4.635 4.640 -0.000 0.000 0.202 61 D C 1.544 177.868 176.300 0.040 0.000 0.974 61 D CA 0.916 54.923 54.000 0.013 0.000 0.841 61 D CB -0.143 40.648 40.800 -0.016 0.000 0.953 61 D HN 0.436 nan 8.370 nan 0.000 0.478 62 R N 0.231 120.773 120.500 0.070 0.000 2.480 62 R HA 0.129 4.469 4.340 -0.000 0.000 0.277 62 R C 1.774 178.220 176.300 0.244 0.000 1.008 62 R CA -0.146 56.025 56.100 0.119 0.000 1.090 62 R CB 0.388 30.748 30.300 0.099 0.000 1.234 62 R HN 0.016 nan 8.270 nan 0.000 0.549 63 V N 0.716 120.753 119.914 0.205 0.000 2.233 63 V HA -0.393 3.727 4.120 -0.000 0.000 0.252 63 V C 2.279 178.531 176.094 0.263 0.000 1.063 63 V CA 1.764 64.206 62.300 0.237 0.000 1.032 63 V CB -0.532 31.376 31.823 0.141 0.000 0.645 63 V HN 0.325 nan 8.190 nan 0.000 0.446 64 K N -0.190 120.307 120.400 0.162 0.000 2.113 64 K HA -0.255 4.065 4.320 -0.000 0.000 0.208 64 K C 2.241 178.905 176.600 0.107 0.000 1.047 64 K CA 2.109 58.468 56.287 0.120 0.000 0.928 64 K CB -0.241 32.301 32.500 0.071 0.000 0.716 64 K HN 0.677 nan 8.250 nan 0.000 0.446 65 E N -0.812 119.440 120.200 0.087 0.000 2.153 65 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 65 E C 1.790 178.324 176.600 -0.110 0.000 0.988 65 E CA 1.173 57.545 56.400 -0.048 0.000 0.811 65 E CB -0.082 29.533 29.700 -0.142 0.000 0.746 65 E HN 0.284 nan 8.360 nan 0.000 0.466 66 F N 0.427 120.418 119.950 0.067 0.000 2.219 66 F HA -0.100 4.427 4.527 -0.000 0.000 0.294 66 F C 2.811 178.669 175.800 0.096 0.000 1.086 66 F CA 1.101 59.155 58.000 0.090 0.000 1.330 66 F CB -0.201 38.876 39.000 0.128 0.000 1.047 66 F HN -0.021 nan 8.300 nan 0.000 0.495 67 S N -0.795 115.075 115.700 0.282 0.000 2.428 67 S HA -0.142 4.328 4.470 -0.000 0.000 0.230 67 S C 1.513 176.199 174.600 0.142 0.000 1.014 67 S CA 1.212 59.534 58.200 0.203 0.000 0.957 67 S CB -0.459 62.844 63.200 0.171 0.000 0.784 67 S HN 0.220 nan 8.310 nan 0.000 0.499 68 D N 2.159 122.622 120.400 0.106 0.000 2.264 68 D HA 0.016 4.656 4.640 -0.000 0.000 0.208 68 D C 1.293 177.636 176.300 0.071 0.000 0.966 68 D CA 0.992 55.035 54.000 0.071 0.000 0.864 68 D CB -0.214 40.609 40.800 0.039 0.000 0.933 68 D HN 0.807 nan 8.370 nan 0.000 0.499 69 I N -4.531 116.087 120.570 0.080 0.000 3.816 69 I HA 0.468 4.638 4.170 -0.000 0.000 0.334 69 I C 0.981 177.176 176.117 0.131 0.000 1.551 69 I CA -0.345 61.000 61.300 0.076 0.000 1.153 69 I CB 0.528 38.539 38.000 0.018 0.000 1.197 69 I HN -0.107 nan 8.210 nan 0.000 0.439 70 G N 0.796 109.699 108.800 0.172 0.000 2.160 70 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.244 70 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.244 70 G C -0.045 175.049 174.900 0.324 0.000 1.022 70 G CA 0.062 45.303 45.100 0.235 0.000 0.741 70 G HN 0.634 nan 8.290 nan 0.000 0.508 71 C N 0.739 120.225 119.300 0.309 0.000 2.369 71 C HA 0.761 5.221 4.460 -0.000 0.000 0.322 71 C C 0.146 175.325 174.990 0.315 0.000 1.258 71 C CA -0.981 58.261 59.018 0.374 0.000 1.487 71 C CB 1.175 29.168 27.740 0.422 0.000 2.165 71 C HN 0.447 nan 8.230 nan 0.000 0.483 72 E N 2.325 122.680 120.200 0.258 0.000 2.250 72 E HA 0.524 4.874 4.350 -0.000 0.000 0.269 72 E C -0.560 176.057 176.600 0.028 0.000 1.018 72 E CA -0.268 56.245 56.400 0.190 0.000 0.873 72 E CB 2.005 31.893 29.700 0.315 0.000 1.134 72 E HN 0.680 nan 8.360 nan 0.000 0.403 73 V N 1.111 121.006 119.914 -0.032 0.000 2.735 73 V HA 0.684 4.804 4.120 -0.000 0.000 0.310 73 V C -1.590 174.414 176.094 -0.150 0.000 1.061 73 V CA -0.801 61.394 62.300 -0.175 0.000 0.913 73 V CB 1.799 33.429 31.823 -0.322 0.000 1.005 73 V HN 0.444 nan 8.190 nan 0.000 0.428 74 L N 5.638 126.709 121.223 -0.252 0.000 2.470 74 L HA 0.958 5.298 4.340 -0.000 0.000 0.268 74 L C -0.022 176.464 176.870 -0.640 0.000 0.964 74 L CA 0.222 54.864 54.840 -0.330 0.000 0.839 74 L CB 1.549 43.411 42.059 -0.327 0.000 1.276 74 L HN 1.181 nan 8.230 nan 0.000 0.403 75 A N 3.477 125.852 122.820 -0.742 0.000 2.264 75 A HA 0.858 5.178 4.320 -0.000 0.000 0.304 75 A C -0.729 176.374 177.584 -0.801 0.000 1.100 75 A CA -0.211 51.110 52.037 -1.193 0.000 0.839 75 A CB 1.226 19.705 19.000 -0.869 0.000 1.121 75 A HN 1.061 nan 8.150 nan 0.000 0.496 76 C N 0.518 119.353 119.300 -0.775 0.000 3.181 76 C HA 0.807 5.267 4.460 -0.000 0.000 0.362 76 C C -0.425 174.213 174.990 -0.587 0.000 1.125 76 C CA 0.446 59.071 59.018 -0.656 0.000 1.265 76 C CB 0.616 27.775 27.740 -0.968 0.000 1.632 76 C HN 1.938 nan 8.230 nan 0.000 0.525 77 S N 5.988 121.434 115.700 -0.422 0.000 2.643 77 S HA 0.411 4.881 4.470 -0.000 0.000 0.270 77 S C 0.436 174.932 174.600 -0.174 0.000 1.166 77 S CA -0.192 57.734 58.200 -0.457 0.000 0.815 77 S CB 1.365 63.944 63.200 -1.035 0.000 1.139 77 S HN 1.243 nan 8.310 nan 0.000 0.472 78 M N 1.479 120.980 119.600 -0.166 0.000 2.374 78 M HA 0.062 4.542 4.480 -0.000 0.000 0.264 78 M C -0.302 175.933 176.300 -0.108 0.000 1.067 78 M CA 1.326 56.560 55.300 -0.109 0.000 1.103 78 M CB -1.085 31.452 32.600 -0.105 0.000 1.402 78 M HN 0.699 nan 8.290 nan 0.000 0.444 79 D N 1.876 122.207 120.400 -0.115 0.000 2.360 79 D HA 0.068 4.708 4.640 -0.000 0.000 0.242 79 D C 0.392 176.487 176.300 -0.343 0.000 1.184 79 D CA 0.234 54.128 54.000 -0.176 0.000 0.930 79 D CB 0.771 41.492 40.800 -0.131 0.000 1.161 79 D HN 0.324 nan 8.370 nan 0.000 0.447 80 S N -0.117 115.414 115.700 -0.281 0.000 2.624 80 S HA 0.031 4.501 4.470 -0.000 0.000 0.263 80 S C 1.018 175.319 174.600 -0.497 0.000 1.287 80 S CA -0.413 57.625 58.200 -0.270 0.000 0.990 80 S CB 1.072 64.242 63.200 -0.051 0.000 0.950 80 S HN 0.393 nan 8.310 nan 0.000 0.561 81 E N 0.450 120.380 120.200 -0.450 0.000 2.085 81 E HA -0.157 4.193 4.350 -0.000 0.000 0.194 81 E C 1.439 177.837 176.600 -0.336 0.000 0.994 81 E CA 1.788 57.839 56.400 -0.581 0.000 0.801 81 E CB -0.561 28.351 29.700 -1.314 0.000 0.743 81 E HN 0.807 nan 8.360 nan 0.000 0.453 82 Y N 0.761 120.984 120.300 -0.129 0.000 2.242 82 Y HA -0.126 4.424 4.550 -0.000 0.000 0.291 82 Y C 2.775 178.756 175.900 0.134 0.000 1.137 82 Y CA 1.042 59.213 58.100 0.118 0.000 1.181 82 Y CB -0.470 38.045 38.460 0.092 0.000 0.989 82 Y HN -0.017 nan 8.280 nan 0.000 0.527 83 S N -0.803 115.011 115.700 0.190 0.000 2.353 83 S HA -0.230 4.240 4.470 -0.000 0.000 0.222 83 S C 1.873 176.622 174.600 0.247 0.000 1.035 83 S CA 1.546 59.878 58.200 0.220 0.000 1.025 83 S CB -0.352 62.889 63.200 0.069 0.000 0.902 83 S HN 0.483 nan 8.310 nan 0.000 0.440 84 H N 0.788 119.953 119.070 0.158 0.000 2.289 84 H HA -0.088 4.468 4.556 -0.000 0.000 0.296 84 H C 2.102 177.556 175.328 0.210 0.000 1.091 84 H CA 1.621 57.775 56.048 0.176 0.000 1.274 84 H CB -1.137 28.697 29.762 0.118 0.000 1.364 84 H HN 0.293 nan 8.280 nan 0.000 0.490 85 L N 0.853 122.287 121.223 0.352 0.000 1.989 85 L HA -0.148 4.192 4.340 -0.000 0.000 0.211 85 L C 2.532 179.575 176.870 0.288 0.000 1.071 85 L CA 2.063 57.078 54.840 0.291 0.000 0.749 85 L CB -1.285 40.959 42.059 0.308 0.000 0.890 85 L HN 0.251 nan 8.230 nan 0.000 0.431 86 A N -1.182 121.849 122.820 0.351 0.000 1.884 86 A HA -0.321 3.999 4.320 -0.000 0.000 0.219 86 A C 2.193 180.062 177.584 0.475 0.000 1.197 86 A CA 2.190 54.467 52.037 0.400 0.000 0.637 86 A CB -1.676 17.622 19.000 0.496 0.000 0.827 86 A HN 0.733 nan 8.150 nan 0.000 0.450 87 W N 0.661 122.067 121.300 0.178 0.000 2.350 87 W HA -0.106 4.554 4.660 -0.000 0.000 0.289 87 W C 2.486 179.019 176.519 0.022 0.000 1.215 87 W CA 1.768 59.094 57.345 -0.031 0.000 1.236 87 W CB -1.126 28.038 29.460 -0.493 0.000 1.130 87 W HN 0.314 nan 8.180 nan 0.000 0.541 88 T N -0.727 113.938 114.554 0.185 0.000 2.962 88 T HA -0.099 4.251 4.350 -0.000 0.000 0.270 88 T C 1.791 176.523 174.700 0.053 0.000 1.088 88 T CA 1.770 63.884 62.100 0.023 0.000 1.127 88 T CB -0.115 68.782 68.868 0.049 0.000 0.883 88 T HN 0.013 nan 8.240 nan 0.000 0.493 89 S N 0.238 116.019 115.700 0.136 0.000 2.558 89 S HA 0.333 4.803 4.470 -0.000 0.000 0.217 89 S C 0.532 175.206 174.600 0.123 0.000 0.975 89 S CA -0.084 58.186 58.200 0.116 0.000 0.912 89 S CB 0.197 63.478 63.200 0.135 0.000 0.776 89 S HN 0.434 nan 8.310 nan 0.000 0.526 90 I N 1.820 122.489 120.570 0.165 0.000 2.488 90 I HA 0.192 4.362 4.170 -0.000 0.000 0.299 90 I C 0.234 176.406 176.117 0.091 0.000 0.984 90 I CA -0.599 60.798 61.300 0.162 0.000 1.250 90 I CB 1.206 39.372 38.000 0.277 0.000 1.389 90 I HN 0.015 nan 8.210 nan 0.000 0.488 91 E N 4.398 124.643 120.200 0.076 0.000 2.360 91 E HA 0.125 4.475 4.350 -0.000 0.000 0.269 91 E C 0.683 177.304 176.600 0.035 0.000 1.022 91 E CA -0.224 56.200 56.400 0.039 0.000 0.887 91 E CB 0.932 30.655 29.700 0.039 0.000 0.990 91 E HN 0.422 nan 8.360 nan 0.000 0.426 92 R N 2.291 122.787 120.500 -0.006 0.000 2.134 92 R HA -0.262 4.078 4.340 -0.000 0.000 0.248 92 R C 2.096 178.413 176.300 0.028 0.000 1.143 92 R CA 2.353 58.444 56.100 -0.014 0.000 0.957 92 R CB -0.175 30.103 30.300 -0.036 0.000 0.867 92 R HN 0.494 nan 8.270 nan 0.000 0.441 93 K N 0.452 120.871 120.400 0.032 0.000 2.519 93 K HA -0.140 4.180 4.320 -0.000 0.000 0.196 93 K C 0.786 177.427 176.600 0.069 0.000 1.041 93 K CA 1.367 57.680 56.287 0.044 0.000 0.954 93 K CB 0.101 32.621 32.500 0.035 0.000 0.774 93 K HN 0.191 nan 8.250 nan 0.000 0.480 94 R N -0.131 120.422 120.500 0.088 0.000 2.577 94 R HA 0.179 4.519 4.340 -0.000 0.000 0.344 94 R C 0.370 176.774 176.300 0.173 0.000 1.037 94 R CA 0.252 56.424 56.100 0.119 0.000 1.102 94 R CB 1.022 31.391 30.300 0.115 0.000 1.313 94 R HN 0.422 nan 8.270 nan 0.000 0.561 95 G N 0.581 109.484 108.800 0.172 0.000 2.157 95 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.239 95 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.239 95 G C 0.434 175.531 174.900 0.328 0.000 0.982 95 G CA -0.203 45.048 45.100 0.252 0.000 0.650 95 G HN 0.546 nan 8.290 nan 0.000 0.527 96 G N -1.255 107.660 108.800 0.191 0.000 2.563 96 G HA2 0.594 4.554 3.960 -0.000 0.000 0.283 96 G HA3 0.594 4.554 3.960 -0.000 0.000 0.283 96 G C 0.807 175.504 174.900 -0.338 0.000 1.309 96 G CA -0.070 45.063 45.100 0.056 0.000 1.022 96 G HN 0.409 nan 8.290 nan 0.000 0.501 97 L N -0.001 120.880 121.223 -0.570 0.000 2.425 97 L HA 0.348 4.688 4.340 -0.000 0.000 0.215 97 L C 1.826 178.530 176.870 -0.276 0.000 1.065 97 L CA 1.525 56.020 54.840 -0.575 0.000 0.842 97 L CB -0.906 40.679 42.059 -0.790 0.000 1.033 97 L HN 1.124 nan 8.230 nan 0.000 0.474 98 G N -0.135 108.563 108.800 -0.170 0.000 2.804 98 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.230 98 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.230 98 G C -0.227 174.618 174.900 -0.092 0.000 1.386 98 G CA -0.414 44.631 45.100 -0.090 0.000 0.875 98 G HN 0.271 nan 8.290 nan 0.000 0.557 99 Q N -0.394 119.373 119.800 -0.055 0.000 2.304 99 Q HA 0.284 4.624 4.340 -0.000 0.000 0.301 99 Q C 0.765 176.729 176.000 -0.062 0.000 1.063 99 Q CA 0.598 56.374 55.803 -0.045 0.000 0.947 99 Q CB 0.270 28.992 28.738 -0.027 0.000 1.201 99 Q HN 0.455 nan 8.270 nan 0.000 0.389 100 M N 2.109 121.676 119.600 -0.056 0.000 2.508 100 M HA 0.260 4.740 4.480 -0.000 0.000 0.327 100 M C -0.034 176.252 176.300 -0.024 0.000 1.160 100 M CA -0.544 54.721 55.300 -0.058 0.000 0.980 100 M CB 1.682 34.234 32.600 -0.079 0.000 1.693 100 M HN 0.544 nan 8.290 nan 0.000 0.452 101 N N 1.853 120.548 118.700 -0.008 0.000 2.203 101 N HA 0.286 5.026 4.740 -0.000 0.000 0.207 101 N C -0.213 175.311 175.510 0.024 0.000 1.130 101 N CA 0.159 53.217 53.050 0.014 0.000 0.861 101 N CB 0.750 39.254 38.487 0.028 0.000 1.005 101 N HN 0.667 nan 8.380 nan 0.000 0.507 102 I N -2.939 117.636 120.570 0.008 0.000 2.828 102 I HA 0.678 4.848 4.170 -0.000 0.000 0.302 102 I C -2.937 173.168 176.117 -0.021 0.000 1.101 102 I CA -2.505 58.799 61.300 0.007 0.000 1.031 102 I CB 2.700 40.705 38.000 0.008 0.000 1.231 102 I HN -0.324 nan 8.210 nan 0.000 0.427 103 P HA 0.452 nan 4.420 nan 0.000 0.276 103 P C -0.959 176.275 177.300 -0.111 0.000 1.244 103 P CA -0.160 62.924 63.100 -0.027 0.000 0.801 103 P CB 0.893 32.607 31.700 0.023 0.000 1.006 104 I N 1.540 122.038 120.570 -0.119 0.000 2.439 104 I HA 0.276 4.446 4.170 -0.000 0.000 0.283 104 I C 0.205 176.232 176.117 -0.149 0.000 1.023 104 I CA -0.841 60.320 61.300 -0.233 0.000 1.100 104 I CB 1.147 38.918 38.000 -0.381 0.000 1.238 104 I HN 0.091 nan 8.210 nan 0.000 0.445 105 L N 4.970 126.069 121.223 -0.207 0.000 2.461 105 L HA 0.352 4.691 4.340 -0.000 0.000 0.272 105 L C 0.756 177.630 176.870 0.007 0.000 1.197 105 L CA -0.111 54.644 54.840 -0.143 0.000 0.836 105 L CB 0.693 42.565 42.059 -0.311 0.000 1.105 105 L HN 0.729 nan 8.230 nan 0.000 0.477 106 A N 2.077 124.900 122.820 0.005 0.000 2.511 106 A HA 0.242 4.562 4.320 -0.000 0.000 0.340 106 A C -0.325 177.218 177.584 -0.068 0.000 1.396 106 A CA -0.602 51.424 52.037 -0.018 0.000 0.887 106 A CB -0.107 18.805 19.000 -0.148 0.000 1.145 106 A HN 0.683 nan 8.150 nan 0.000 0.497 107 D N 2.535 122.896 120.400 -0.065 0.000 2.563 107 D HA 0.093 4.733 4.640 -0.000 0.000 0.222 107 D C 0.631 176.899 176.300 -0.053 0.000 1.145 107 D CA -0.264 53.704 54.000 -0.053 0.000 1.001 107 D CB 0.387 41.166 40.800 -0.034 0.000 1.049 107 D HN 0.489 nan 8.370 nan 0.000 0.515 108 K N 0.270 120.634 120.400 -0.060 0.000 2.211 108 K HA -0.131 4.189 4.320 -0.000 0.000 0.204 108 K C 1.716 178.292 176.600 -0.041 0.000 1.047 108 K CA 1.729 57.981 56.287 -0.057 0.000 0.935 108 K CB -0.082 32.383 32.500 -0.058 0.000 0.728 108 K HN 0.484 nan 8.250 nan 0.000 0.452 109 T N -1.306 113.231 114.554 -0.029 0.000 3.043 109 T HA 0.043 4.393 4.350 -0.000 0.000 0.263 109 T C 0.629 175.316 174.700 -0.023 0.000 1.094 109 T CA 0.270 62.358 62.100 -0.021 0.000 1.127 109 T CB -0.076 68.787 68.868 -0.009 0.000 0.905 109 T HN 0.176 nan 8.240 nan 0.000 0.490 110 K N -0.513 119.871 120.400 -0.026 0.000 3.446 110 K HA -0.219 4.101 4.320 -0.000 0.000 0.312 110 K C 1.530 178.122 176.600 -0.013 0.000 1.329 110 K CA 0.537 56.807 56.287 -0.028 0.000 0.935 110 K CB -2.838 29.637 32.500 -0.042 0.000 1.281 110 K HN 0.699 nan 8.250 nan 0.000 0.457 111 C N -0.343 118.961 119.300 0.006 0.000 2.440 111 C HA -0.059 4.401 4.460 -0.000 0.000 0.278 111 C C 2.427 177.449 174.990 0.054 0.000 1.295 111 C CA 0.727 59.759 59.018 0.023 0.000 1.738 111 C CB -0.912 26.849 27.740 0.035 0.000 1.987 111 C HN 0.405 nan 8.230 nan 0.000 0.492 112 I N 2.695 123.312 120.570 0.080 0.000 2.142 112 I HA -0.268 3.902 4.170 -0.000 0.000 0.240 112 I C 2.960 179.155 176.117 0.129 0.000 1.078 112 I CA 2.316 63.712 61.300 0.161 0.000 1.343 112 I CB -0.495 37.571 38.000 0.111 0.000 1.046 112 I HN 0.380 nan 8.210 nan 0.000 0.405 113 M N 0.188 119.777 119.600 -0.018 0.000 2.202 113 M HA -0.200 4.280 4.480 -0.000 0.000 0.262 113 M C 2.134 178.344 176.300 -0.150 0.000 1.063 113 M CA 1.831 56.954 55.300 -0.295 0.000 1.097 113 M CB -0.775 31.623 32.600 -0.336 0.000 1.382 113 M HN 0.046 nan 8.290 nan 0.000 0.413 114 K N 0.806 121.170 120.400 -0.061 0.000 2.057 114 K HA -0.066 4.254 4.320 -0.000 0.000 0.207 114 K C 2.246 178.823 176.600 -0.039 0.000 1.049 114 K CA 1.822 58.084 56.287 -0.042 0.000 0.931 114 K CB -0.132 32.353 32.500 -0.025 0.000 0.714 114 K HN 0.352 nan 8.250 nan 0.000 0.440 115 S N -0.028 115.663 115.700 -0.014 0.000 2.370 115 S HA -0.145 4.325 4.470 -0.000 0.000 0.226 115 S C 1.440 175.901 174.600 -0.232 0.000 1.033 115 S CA 1.298 59.450 58.200 -0.079 0.000 1.011 115 S CB -0.208 62.987 63.200 -0.009 0.000 0.852 115 S HN 0.295 nan 8.310 nan 0.000 0.457 116 Y N 0.843 121.012 120.300 -0.218 0.000 2.490 116 Y HA 0.276 4.826 4.550 -0.000 0.000 0.281 116 Y C 1.708 177.532 175.900 -0.127 0.000 1.174 116 Y CA -0.014 57.883 58.100 -0.338 0.000 1.295 116 Y CB -0.302 37.740 38.460 -0.695 0.000 1.062 116 Y HN 0.334 nan 8.280 nan 0.000 0.522 117 G N 0.661 109.456 108.800 -0.009 0.000 2.221 117 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.265 117 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.265 117 G C 0.493 175.447 174.900 0.091 0.000 1.041 117 G CA 0.633 45.758 45.100 0.042 0.000 0.807 117 G HN 0.671 nan 8.290 nan 0.000 0.502 118 V N -2.684 117.242 119.914 0.019 0.000 3.070 118 V HA 0.636 4.756 4.120 -0.000 0.000 0.345 118 V C 0.765 176.860 176.094 0.001 0.000 1.403 118 V CA -0.387 61.955 62.300 0.071 0.000 1.155 118 V CB 0.518 32.360 31.823 0.032 0.000 1.140 118 V HN 0.467 nan 8.190 nan 0.000 0.505 119 L N 3.025 124.222 121.223 -0.043 0.000 2.331 119 L HA 0.473 4.813 4.340 -0.000 0.000 0.278 119 L C 0.475 177.282 176.870 -0.104 0.000 1.106 119 L CA -0.413 54.364 54.840 -0.104 0.000 0.824 119 L CB 1.316 43.327 42.059 -0.081 0.000 1.142 119 L HN 0.558 nan 8.230 nan 0.000 0.443 120 K N 4.927 125.157 120.400 -0.283 0.000 2.266 120 K HA 0.193 4.513 4.320 -0.000 0.000 0.274 120 K C 0.311 176.835 176.600 -0.127 0.000 1.090 120 K CA -0.559 55.578 56.287 -0.249 0.000 0.925 120 K CB 1.190 33.311 32.500 -0.633 0.000 1.225 120 K HN 0.619 nan 8.250 nan 0.000 0.458 121 E N 2.523 122.693 120.200 -0.050 0.000 2.130 121 E HA -0.235 4.115 4.350 -0.000 0.000 0.196 121 E C 1.237 177.817 176.600 -0.034 0.000 0.998 121 E CA 1.784 58.163 56.400 -0.035 0.000 0.806 121 E CB 0.285 29.979 29.700 -0.011 0.000 0.738 121 E HN 0.815 nan 8.360 nan 0.000 0.459 122 E N 0.381 120.565 120.200 -0.026 0.000 2.204 122 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 122 E C 0.616 177.197 176.600 -0.031 0.000 0.989 122 E CA 1.314 57.704 56.400 -0.018 0.000 0.824 122 E CB -0.139 29.562 29.700 0.001 0.000 0.756 122 E HN 0.288 nan 8.360 nan 0.000 0.477 123 D N -0.834 119.531 120.400 -0.059 0.000 2.479 123 D HA 0.210 4.850 4.640 -0.000 0.000 0.221 123 D C 0.843 177.101 176.300 -0.070 0.000 1.104 123 D CA 0.830 54.794 54.000 -0.061 0.000 0.849 123 D CB 1.149 41.904 40.800 -0.075 0.000 1.072 123 D HN 0.305 nan 8.370 nan 0.000 0.502 124 G N 0.875 109.624 108.800 -0.085 0.000 2.141 124 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.242 124 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.242 124 G C 0.312 175.152 174.900 -0.100 0.000 0.982 124 G CA 0.497 45.549 45.100 -0.080 0.000 0.662 124 G HN 0.592 nan 8.290 nan 0.000 0.527 125 V N -2.999 116.833 119.914 -0.137 0.000 3.113 125 V HA 0.996 5.116 4.120 -0.000 0.000 0.316 125 V C 0.388 176.360 176.094 -0.203 0.000 1.125 125 V CA -0.599 61.614 62.300 -0.146 0.000 1.026 125 V CB 1.782 33.530 31.823 -0.124 0.000 1.080 125 V HN 1.767 nan 8.190 nan 0.000 0.444 126 A N 1.247 123.974 122.820 -0.154 0.000 2.327 126 A HA 0.715 5.035 4.320 -0.000 0.000 0.283 126 A C -0.523 177.016 177.584 -0.076 0.000 1.127 126 A CA -0.488 51.469 52.037 -0.134 0.000 0.810 126 A CB 0.026 19.000 19.000 -0.043 0.000 1.066 126 A HN 0.871 nan 8.150 nan 0.000 0.492 127 Y N 0.451 120.770 120.300 0.031 0.000 2.296 127 Y HA 0.172 4.722 4.550 -0.000 0.000 0.343 127 Y C 1.320 177.305 175.900 0.142 0.000 1.292 127 Y CA 0.011 58.157 58.100 0.077 0.000 1.490 127 Y CB 0.626 39.120 38.460 0.056 0.000 1.359 127 Y HN 0.596 nan 8.280 nan 0.000 0.599 128 R N 1.457 122.175 120.500 0.362 0.000 3.641 128 R HA 0.100 4.440 4.340 -0.000 0.000 0.189 128 R C 0.015 176.473 176.300 0.264 0.000 1.706 128 R CA -0.251 56.036 56.100 0.313 0.000 1.311 128 R CB -0.768 29.686 30.300 0.258 0.000 1.330 128 R HN 0.664 nan 8.270 nan 0.000 0.727 129 G N 1.387 110.384 108.800 0.328 0.000 2.395 129 G HA2 0.436 4.396 3.960 -0.000 0.000 0.283 129 G HA3 0.436 4.396 3.960 -0.000 0.000 0.283 129 G C -0.926 174.116 174.900 0.237 0.000 1.178 129 G CA -0.496 44.739 45.100 0.226 0.000 0.837 129 G HN 0.385 nan 8.290 nan 0.000 0.518 130 L N 1.344 122.466 121.223 -0.169 0.000 2.431 130 L HA 0.809 5.149 4.340 -0.000 0.000 0.266 130 L C -1.662 174.960 176.870 -0.413 0.000 0.978 130 L CA -0.965 53.843 54.840 -0.052 0.000 0.822 130 L CB 1.736 43.839 42.059 0.072 0.000 1.310 130 L HN 0.429 nan 8.230 nan 0.000 0.409 131 F N 4.716 124.763 119.950 0.161 0.000 2.565 131 F HA 0.559 5.086 4.527 -0.000 0.000 0.313 131 F C -0.251 175.623 175.800 0.123 0.000 1.091 131 F CA -0.625 57.477 58.000 0.169 0.000 0.915 131 F CB 1.961 41.113 39.000 0.254 0.000 1.208 131 F HN 0.157 nan 8.300 nan 0.000 0.453 132 I N 4.870 125.607 120.570 0.279 0.000 2.328 132 I HA 0.336 4.506 4.170 -0.000 0.000 0.287 132 I C -0.719 175.514 176.117 0.193 0.000 1.012 132 I CA -0.495 60.941 61.300 0.227 0.000 1.195 132 I CB 0.846 38.959 38.000 0.188 0.000 1.350 132 I HN 0.336 nan 8.210 nan 0.000 0.464 133 I N 5.392 126.068 120.570 0.177 0.000 2.385 133 I HA 0.231 4.401 4.170 -0.000 0.000 0.294 133 I C 0.019 176.094 176.117 -0.071 0.000 0.988 133 I CA -0.414 60.925 61.300 0.064 0.000 1.265 133 I CB 1.365 39.398 38.000 0.055 0.000 1.388 133 I HN 0.552 nan 8.210 nan 0.000 0.480 134 D N 7.121 127.304 120.400 -0.362 0.000 2.432 134 D HA 0.313 4.953 4.640 -0.000 0.000 0.258 134 D C -2.285 173.574 176.300 -0.736 0.000 1.146 134 D CA -2.068 51.297 54.000 -1.059 0.000 1.015 134 D CB 0.427 40.469 40.800 -1.263 0.000 1.107 134 D HN 0.109 nan 8.370 nan 0.000 0.529 135 P HA -0.139 nan 4.420 nan 0.000 0.218 135 P C 0.400 177.544 177.300 -0.260 0.000 1.146 135 P CA 1.717 64.544 63.100 -0.454 0.000 0.813 135 P CB 0.079 31.543 31.700 -0.393 0.000 0.778 136 K N -0.641 119.603 120.400 -0.261 0.000 2.437 136 K HA 0.105 4.425 4.320 -0.000 0.000 0.198 136 K C 0.340 176.866 176.600 -0.123 0.000 1.024 136 K CA 0.029 56.227 56.287 -0.149 0.000 1.148 136 K CB -0.069 32.363 32.500 -0.114 0.000 0.860 136 K HN 0.038 nan 8.250 nan 0.000 0.515 137 Q N -0.075 119.636 119.800 -0.148 0.000 2.503 137 Q HA -0.190 4.150 4.340 -0.000 0.000 0.267 137 Q C -0.907 175.051 176.000 -0.069 0.000 1.030 137 Q CA 0.498 56.244 55.803 -0.095 0.000 1.041 137 Q CB -1.949 26.749 28.738 -0.067 0.000 1.406 137 Q HN 0.389 nan 8.270 nan 0.000 0.524 138 N N 0.887 119.531 118.700 -0.094 0.000 2.456 138 N HA 0.432 5.172 4.740 -0.000 0.000 0.296 138 N C -0.283 175.205 175.510 -0.037 0.000 1.102 138 N CA -0.711 52.311 53.050 -0.047 0.000 0.924 138 N CB 1.152 39.613 38.487 -0.043 0.000 1.186 138 N HN 0.103 nan 8.380 nan 0.000 0.492 139 L N 1.958 123.190 121.223 0.016 0.000 2.367 139 L HA 0.210 4.550 4.340 -0.000 0.000 0.275 139 L C 1.029 177.904 176.870 0.009 0.000 1.129 139 L CA 0.599 55.475 54.840 0.061 0.000 0.839 139 L CB 0.248 42.372 42.059 0.107 0.000 1.133 139 L HN 0.518 nan 8.230 nan 0.000 0.453 140 R N 2.626 123.105 120.500 -0.035 0.000 2.521 140 R HA 0.294 4.634 4.340 -0.000 0.000 0.289 140 R C -0.396 175.835 176.300 -0.115 0.000 0.936 140 R CA -0.259 55.740 56.100 -0.169 0.000 1.089 140 R CB 0.889 30.902 30.300 -0.477 0.000 1.348 140 R HN 0.554 nan 8.270 nan 0.000 0.536 141 Q N 1.001 120.817 119.800 0.026 0.000 2.327 141 Q HA 0.422 4.762 4.340 -0.000 0.000 0.265 141 Q C -1.730 174.346 176.000 0.126 0.000 0.993 141 Q CA -0.354 55.522 55.803 0.121 0.000 0.885 141 Q CB 2.462 31.300 28.738 0.167 0.000 1.379 141 Q HN 0.107 nan 8.270 nan 0.000 0.408 142 I N 1.826 122.442 120.570 0.076 0.000 2.509 142 I HA 0.532 4.702 4.170 -0.000 0.000 0.293 142 I C -0.529 175.513 176.117 -0.125 0.000 1.020 142 I CA -0.458 60.805 61.300 -0.062 0.000 1.088 142 I CB 2.505 40.548 38.000 0.072 0.000 1.267 142 I HN 0.428 nan 8.210 nan 0.000 0.430 143 T N 5.029 119.407 114.554 -0.293 0.000 3.031 143 T HA 0.485 4.835 4.350 -0.000 0.000 0.305 143 T C -0.825 173.771 174.700 -0.173 0.000 0.985 143 T CA -0.503 61.505 62.100 -0.153 0.000 1.008 143 T CB 1.643 70.466 68.868 -0.075 0.000 1.005 143 T HN 0.178 nan 8.240 nan 0.000 0.444 144 V N 3.864 123.726 119.914 -0.087 0.000 2.483 144 V HA 0.496 4.616 4.120 -0.000 0.000 0.297 144 V C -0.195 175.882 176.094 -0.028 0.000 1.027 144 V CA -0.976 61.300 62.300 -0.041 0.000 0.855 144 V CB 1.738 33.543 31.823 -0.030 0.000 0.995 144 V HN 0.820 nan 8.190 nan 0.000 0.424 145 N N 2.307 121.020 118.700 0.022 0.000 2.443 145 N HA 0.298 5.038 4.740 -0.000 0.000 0.295 145 N C -0.911 174.613 175.510 0.023 0.000 1.076 145 N CA -0.746 52.319 53.050 0.024 0.000 0.919 145 N CB 1.872 40.402 38.487 0.072 0.000 1.176 145 N HN 0.752 nan 8.380 nan 0.000 0.487 146 D N 1.430 121.816 120.400 -0.023 0.000 2.378 146 D HA -0.006 4.634 4.640 -0.000 0.000 0.238 146 D C 1.541 177.943 176.300 0.169 0.000 1.180 146 D CA 0.001 54.013 54.000 0.021 0.000 0.895 146 D CB 0.910 41.711 40.800 0.002 0.000 1.192 146 D HN 0.377 nan 8.370 nan 0.000 0.438 147 L N 2.306 123.693 121.223 0.273 0.000 2.043 147 L HA -0.157 4.183 4.340 -0.000 0.000 0.212 147 L C -0.570 176.408 176.870 0.181 0.000 1.075 147 L CA 1.205 56.190 54.840 0.241 0.000 0.752 147 L CB -1.697 40.498 42.059 0.226 0.000 0.891 147 L HN 0.474 nan 8.230 nan 0.000 0.432 148 P HA -0.030 nan 4.420 nan 0.000 0.226 148 P C 0.147 177.511 177.300 0.106 0.000 1.153 148 P CA 0.811 63.985 63.100 0.122 0.000 0.777 148 P CB 0.171 31.928 31.700 0.094 0.000 0.794 149 V N 0.059 120.033 119.914 0.099 0.000 2.417 149 V HA 0.584 4.704 4.120 -0.000 0.000 0.291 149 V C 0.924 177.071 176.094 0.088 0.000 1.024 149 V CA -0.797 61.550 62.300 0.078 0.000 0.861 149 V CB 1.208 33.064 31.823 0.056 0.000 0.985 149 V HN 0.013 nan 8.190 nan 0.000 0.436 150 G N 4.012 112.858 108.800 0.076 0.000 2.562 150 G HA2 0.531 4.490 3.960 -0.000 0.000 0.275 150 G HA3 0.531 4.490 3.960 -0.000 0.000 0.275 150 G C -0.173 174.759 174.900 0.053 0.000 1.196 150 G CA -0.597 44.549 45.100 0.076 0.000 0.908 150 G HN 0.653 nan 8.290 nan 0.000 0.524 151 R N -0.754 119.777 120.500 0.051 0.000 2.531 151 R HA 0.325 4.665 4.340 -0.000 0.000 0.260 151 R C -0.639 175.647 176.300 -0.022 0.000 1.144 151 R CA -0.564 55.556 56.100 0.033 0.000 1.171 151 R CB 0.854 31.197 30.300 0.072 0.000 1.199 151 R HN 0.505 nan 8.270 nan 0.000 0.594 152 D N 0.425 120.807 120.400 -0.030 0.000 2.440 152 D HA 0.097 4.737 4.640 -0.000 0.000 0.239 152 D C 0.755 176.987 176.300 -0.114 0.000 1.084 152 D CA -0.248 53.710 54.000 -0.070 0.000 0.843 152 D CB 1.824 42.602 40.800 -0.036 0.000 1.097 152 D HN 0.159 nan 8.370 nan 0.000 0.531 153 V N 3.855 123.623 119.914 -0.244 0.000 2.332 153 V HA -0.233 3.887 4.120 -0.000 0.000 0.248 153 V C 1.852 177.885 176.094 -0.101 0.000 1.055 153 V CA 1.599 63.697 62.300 -0.336 0.000 1.038 153 V CB -0.239 31.295 31.823 -0.482 0.000 0.651 153 V HN 0.629 nan 8.190 nan 0.000 0.450 154 D N -0.414 119.928 120.400 -0.097 0.000 2.178 154 D HA -0.195 4.445 4.640 -0.000 0.000 0.201 154 D C 2.167 178.451 176.300 -0.026 0.000 0.980 154 D CA 1.399 55.355 54.000 -0.072 0.000 0.842 154 D CB 0.001 40.753 40.800 -0.080 0.000 0.948 154 D HN 0.486 nan 8.370 nan 0.000 0.472 155 E N 1.192 121.392 120.200 -0.001 0.000 2.150 155 E HA -0.062 4.288 4.350 -0.000 0.000 0.193 155 E C 1.888 178.545 176.600 0.096 0.000 0.985 155 E CA 1.100 57.523 56.400 0.037 0.000 0.814 155 E CB -0.203 29.519 29.700 0.036 0.000 0.752 155 E HN 0.158 nan 8.360 nan 0.000 0.466 156 A N 0.784 123.691 122.820 0.146 0.000 1.930 156 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 156 A C 2.273 180.027 177.584 0.284 0.000 1.175 156 A CA 1.082 53.281 52.037 0.271 0.000 0.627 156 A CB -0.652 18.594 19.000 0.411 0.000 0.815 156 A HN 0.379 nan 8.150 nan 0.000 0.443 157 L N -0.762 120.554 121.223 0.156 0.000 1.994 157 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 157 L C 2.785 179.640 176.870 -0.025 0.000 1.071 157 L CA 2.110 56.885 54.840 -0.108 0.000 0.745 157 L CB -0.563 41.329 42.059 -0.278 0.000 0.892 157 L HN 0.516 nan 8.230 nan 0.000 0.431 158 R N -0.138 120.370 120.500 0.012 0.000 2.096 158 R HA -0.216 4.124 4.340 -0.000 0.000 0.240 158 R C 2.366 178.737 176.300 0.119 0.000 1.139 158 R CA 1.565 57.702 56.100 0.062 0.000 0.952 158 R CB -0.237 30.093 30.300 0.050 0.000 0.854 158 R HN 0.343 nan 8.270 nan 0.000 0.436 159 L N -0.178 121.123 121.223 0.131 0.000 2.017 159 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 159 L C 2.466 179.462 176.870 0.209 0.000 1.073 159 L CA 0.979 55.925 54.840 0.178 0.000 0.745 159 L CB -0.411 41.802 42.059 0.257 0.000 0.894 159 L HN 0.066 nan 8.230 nan 0.000 0.432 160 V N -0.077 119.929 119.914 0.153 0.000 2.287 160 V HA -0.322 3.798 4.120 -0.000 0.000 0.248 160 V C 2.528 178.537 176.094 -0.141 0.000 1.053 160 V CA 1.835 64.132 62.300 -0.005 0.000 1.027 160 V CB -0.538 31.306 31.823 0.035 0.000 0.646 160 V HN 0.402 nan 8.190 nan 0.000 0.447 161 K N 0.007 120.388 120.400 -0.031 0.000 2.032 161 K HA -0.172 4.148 4.320 -0.000 0.000 0.209 161 K C 2.303 178.901 176.600 -0.003 0.000 1.048 161 K CA 1.575 57.880 56.287 0.031 0.000 0.927 161 K CB -0.449 32.147 32.500 0.159 0.000 0.712 161 K HN 0.486 nan 8.250 nan 0.000 0.441 162 A N 0.495 123.267 122.820 -0.080 0.000 1.933 162 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 162 A C 1.942 179.266 177.584 -0.434 0.000 1.175 162 A CA 1.254 52.971 52.037 -0.534 0.000 0.628 162 A CB -0.693 18.000 19.000 -0.512 0.000 0.814 162 A HN 0.231 nan 8.150 nan 0.000 0.444 163 F N -0.266 119.549 119.950 -0.225 0.000 2.234 163 F HA -0.144 4.383 4.527 -0.000 0.000 0.299 163 F C 2.731 178.425 175.800 -0.176 0.000 1.087 163 F CA 1.630 59.528 58.000 -0.172 0.000 1.340 163 F CB -0.182 38.717 39.000 -0.168 0.000 1.031 163 F HN 0.260 nan 8.300 nan 0.000 0.500 164 Q N -0.759 118.942 119.800 -0.164 0.000 2.119 164 Q HA -0.215 4.125 4.340 -0.000 0.000 0.201 164 Q C 2.096 178.152 176.000 0.094 0.000 0.972 164 Q CA 1.646 57.413 55.803 -0.061 0.000 0.847 164 Q CB -0.336 28.315 28.738 -0.145 0.000 0.903 164 Q HN 0.455 nan 8.270 nan 0.000 0.433 165 F N -0.134 119.738 119.950 -0.131 0.000 2.146 165 F HA -0.209 4.318 4.527 -0.000 0.000 0.298 165 F C 1.938 177.679 175.800 -0.098 0.000 1.096 165 F CA 0.901 58.807 58.000 -0.157 0.000 1.275 165 F CB 0.066 38.804 39.000 -0.438 0.000 1.008 165 F HN -0.163 nan 8.300 nan 0.000 0.480 166 V N -0.148 119.775 119.914 0.014 0.000 2.358 166 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 166 V C 2.062 178.193 176.094 0.062 0.000 1.047 166 V CA 1.948 64.247 62.300 -0.002 0.000 1.035 166 V CB -0.487 31.316 31.823 -0.033 0.000 0.658 166 V HN 0.163 nan 8.190 nan 0.000 0.452 167 E N -0.294 119.998 120.200 0.153 0.000 2.472 167 E HA -0.131 4.219 4.350 -0.000 0.000 0.200 167 E C 2.052 178.712 176.600 0.101 0.000 1.046 167 E CA 0.725 57.228 56.400 0.173 0.000 0.871 167 E CB -0.100 29.786 29.700 0.309 0.000 0.806 167 E HN 0.494 nan 8.360 nan 0.000 0.533 168 K N -1.177 119.267 120.400 0.073 0.000 2.335 168 K HA 0.010 4.330 4.320 -0.000 0.000 0.195 168 K C 0.479 176.970 176.600 -0.183 0.000 1.058 168 K CA 0.493 56.776 56.287 -0.006 0.000 0.988 168 K CB 0.277 32.813 32.500 0.060 0.000 0.880 168 K HN 0.153 nan 8.250 nan 0.000 0.513 169 H N -1.726 117.194 119.070 -0.251 0.000 3.170 169 H HA 0.262 4.818 4.556 -0.000 0.000 0.264 169 H C 0.773 176.017 175.328 -0.139 0.000 1.113 169 H CA 0.470 56.370 56.048 -0.246 0.000 1.194 169 H CB 1.523 31.014 29.762 -0.451 0.000 1.553 169 H HN 0.383 nan 8.280 nan 0.000 0.538 170 G N 0.626 109.433 108.800 0.011 0.000 2.196 170 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.268 170 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.268 170 G C 0.254 175.160 174.900 0.010 0.000 0.975 170 G CA 0.547 45.652 45.100 0.010 0.000 0.648 170 G HN 0.456 nan 8.290 nan 0.000 0.538 171 E N -0.712 119.494 120.200 0.010 0.000 2.283 171 E HA 0.562 4.912 4.350 -0.000 0.000 0.267 171 E C -0.063 176.526 176.600 -0.019 0.000 1.045 171 E CA -0.676 55.733 56.400 0.014 0.000 0.884 171 E CB 2.012 31.752 29.700 0.066 0.000 1.106 171 E HN 0.076 nan 8.360 nan 0.000 0.408 172 V N 1.204 121.085 119.914 -0.055 0.000 2.732 172 V HA 0.167 4.287 4.120 -0.000 0.000 0.310 172 V C -0.308 175.660 176.094 -0.209 0.000 1.053 172 V CA -0.734 61.491 62.300 -0.125 0.000 0.957 172 V CB 1.800 33.556 31.823 -0.112 0.000 1.018 172 V HN 0.825 nan 8.190 nan 0.000 0.452 173 C N 5.711 124.812 119.300 -0.331 0.000 2.265 173 C HA 0.481 4.941 4.460 -0.000 0.000 0.332 173 C C -1.554 173.292 174.990 -0.241 0.000 1.248 173 C CA -1.014 57.717 59.018 -0.478 0.000 1.727 173 C CB 0.041 27.287 27.740 -0.823 0.000 2.348 173 C HN 0.738 nan 8.230 nan 0.000 0.519 174 P HA 0.223 nan 4.420 nan 0.000 0.280 174 P C -0.329 176.988 177.300 0.028 0.000 1.278 174 P CA -0.181 62.878 63.100 -0.069 0.000 0.787 174 P CB 0.424 32.105 31.700 -0.032 0.000 1.163 175 A N 1.135 123.978 122.820 0.038 0.000 2.477 175 A HA 0.193 4.513 4.320 -0.000 0.000 0.246 175 A C 0.672 178.303 177.584 0.078 0.000 1.078 175 A CA 0.084 52.151 52.037 0.049 0.000 0.770 175 A CB -0.957 18.069 19.000 0.044 0.000 1.011 175 A HN 0.684 nan 8.150 nan 0.000 0.494 176 N N -1.014 117.727 118.700 0.068 0.000 2.909 176 N HA -0.181 4.559 4.740 -0.000 0.000 0.242 176 N C -0.332 175.213 175.510 0.057 0.000 0.975 176 N CA 1.477 54.555 53.050 0.047 0.000 0.921 176 N CB -2.066 36.432 38.487 0.019 0.000 1.112 176 N HN 0.869 nan 8.380 nan 0.000 0.581 177 W N 3.084 124.327 121.300 -0.093 0.000 2.493 177 W HA 0.007 4.667 4.660 -0.000 0.000 0.337 177 W C 0.404 176.832 176.519 -0.152 0.000 1.234 177 W CA 0.762 58.025 57.345 -0.136 0.000 1.286 177 W CB 0.415 29.764 29.460 -0.186 0.000 1.188 177 W HN -0.060 nan 8.180 nan 0.000 0.564 178 K N 7.099 126.905 120.400 -0.989 0.000 2.385 178 K HA 0.390 4.710 4.320 -0.000 0.000 0.248 178 K C -2.490 173.024 176.600 -1.811 0.000 0.955 178 K CA -2.069 53.587 56.287 -1.052 0.000 0.816 178 K CB 1.431 33.606 32.500 -0.541 0.000 1.250 178 K HN 0.097 nan 8.250 nan 0.000 0.434 179 P HA -0.062 nan 4.420 nan 0.000 0.262 179 P C 0.630 177.539 177.300 -0.652 0.000 1.182 179 P CA 1.120 63.596 63.100 -1.039 0.000 0.761 179 P CB 0.318 31.747 31.700 -0.453 0.000 0.795 180 G N 1.993 110.504 108.800 -0.482 0.000 2.232 180 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.226 180 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.226 180 G C 0.038 174.777 174.900 -0.268 0.000 0.996 180 G CA -0.316 44.620 45.100 -0.273 0.000 0.626 180 G HN 0.488 nan 8.290 nan 0.000 0.509 181 D N 0.779 120.908 120.400 -0.452 0.000 2.360 181 D HA 0.409 5.049 4.640 -0.000 0.000 0.242 181 D C 0.662 176.939 176.300 -0.037 0.000 1.184 181 D CA 0.005 53.837 54.000 -0.281 0.000 0.930 181 D CB 0.564 41.130 40.800 -0.391 0.000 1.161 181 D HN 0.249 nan 8.370 nan 0.000 0.447 182 K N 0.516 120.945 120.400 0.048 0.000 2.349 182 K HA 0.186 4.506 4.320 -0.000 0.000 0.288 182 K C 0.074 176.880 176.600 0.342 0.000 1.058 182 K CA -0.126 56.248 56.287 0.145 0.000 0.953 182 K CB 0.328 32.834 32.500 0.011 0.000 0.997 182 K HN 0.483 nan 8.250 nan 0.000 0.477 183 T N 0.662 115.386 114.554 0.284 0.000 2.937 183 T HA 0.624 4.974 4.350 -0.000 0.000 0.283 183 T C 0.053 174.846 174.700 0.155 0.000 1.012 183 T CA -1.060 61.158 62.100 0.196 0.000 0.997 183 T CB 1.317 70.294 68.868 0.181 0.000 1.136 183 T HN 0.674 nan 8.240 nan 0.000 0.551 184 M N -0.512 119.079 119.600 -0.015 0.000 2.719 184 M HA 0.738 5.218 4.480 -0.000 0.000 0.291 184 M C -1.491 174.783 176.300 -0.044 0.000 1.264 184 M CA -1.106 54.164 55.300 -0.049 0.000 0.811 184 M CB 2.192 34.639 32.600 -0.255 0.000 1.756 184 M HN 0.515 nan 8.290 nan 0.000 0.464 185 K N 1.257 121.638 120.400 -0.031 0.000 2.159 185 K HA 0.517 4.837 4.320 -0.000 0.000 0.266 185 K C -2.272 174.316 176.600 -0.019 0.000 0.975 185 K CA -1.702 54.577 56.287 -0.013 0.000 0.865 185 K CB 1.319 33.824 32.500 0.008 0.000 1.087 185 K HN 0.356 nan 8.250 nan 0.000 0.446 186 P HA -0.033 nan 4.420 nan 0.000 0.262 186 P C -1.313 175.997 177.300 0.016 0.000 1.647 186 P CA 0.395 63.495 63.100 -0.001 0.000 0.865 186 P CB -0.152 31.547 31.700 -0.002 0.000 1.834 187 D N -0.332 120.083 120.400 0.025 0.000 2.738 187 D HA 0.213 4.853 4.640 -0.000 0.000 0.237 187 D C -2.220 174.113 176.300 0.055 0.000 1.123 187 D CA -2.392 51.629 54.000 0.034 0.000 0.856 187 D CB 2.812 43.628 40.800 0.027 0.000 1.552 187 D HN -0.254 nan 8.370 nan 0.000 0.480 188 P HA -0.160 nan 4.420 nan 0.000 0.213 188 P C 0.897 178.251 177.300 0.091 0.000 1.176 188 P CA 1.575 64.722 63.100 0.078 0.000 0.919 188 P CB 0.431 32.163 31.700 0.054 0.000 0.791 189 E N -0.224 120.015 120.200 0.066 0.000 2.000 189 E HA -0.226 4.123 4.350 -0.000 0.000 0.199 189 E C 2.006 178.646 176.600 0.067 0.000 1.011 189 E CA 1.382 57.820 56.400 0.064 0.000 0.836 189 E CB -0.541 29.186 29.700 0.045 0.000 0.778 189 E HN 0.101 nan 8.360 nan 0.000 0.462 190 K N 0.560 120.990 120.400 0.049 0.000 2.520 190 K HA -0.143 4.177 4.320 -0.000 0.000 0.198 190 K C 1.601 178.219 176.600 0.031 0.000 1.045 190 K CA 1.316 57.626 56.287 0.037 0.000 0.934 190 K CB 0.000 32.517 32.500 0.028 0.000 0.766 190 K HN 0.151 nan 8.250 nan 0.000 0.483 191 S N -1.080 114.649 115.700 0.048 0.000 2.535 191 S HA 0.120 4.590 4.470 -0.000 0.000 0.214 191 S C 1.206 175.808 174.600 0.003 0.000 0.980 191 S CA -0.357 57.841 58.200 -0.003 0.000 0.907 191 S CB 0.272 63.496 63.200 0.039 0.000 0.790 191 S HN 0.096 nan 8.310 nan 0.000 0.510 192 K N 2.301 122.779 120.400 0.129 0.000 2.280 192 K HA -0.082 4.238 4.320 -0.000 0.000 0.202 192 K C 1.618 178.284 176.600 0.110 0.000 1.047 192 K CA 1.333 57.745 56.287 0.208 0.000 0.942 192 K CB -0.336 32.258 32.500 0.158 0.000 0.739 192 K HN 0.857 nan 8.250 nan 0.000 0.457 193 E N -1.090 119.131 120.200 0.034 0.000 2.511 193 E HA -0.130 4.220 4.350 -0.000 0.000 0.196 193 E C 1.502 178.076 176.600 -0.043 0.000 1.066 193 E CA 0.348 56.751 56.400 0.006 0.000 0.871 193 E CB -0.222 29.483 29.700 0.009 0.000 0.863 193 E HN 0.391 nan 8.360 nan 0.000 0.520 194 Y N 0.040 120.168 120.300 -0.287 0.000 2.479 194 Y HA 0.081 4.631 4.550 -0.000 0.000 0.283 194 Y C 1.194 176.890 175.900 -0.341 0.000 1.109 194 Y CA 0.395 58.269 58.100 -0.377 0.000 1.239 194 Y CB 0.270 38.386 38.460 -0.574 0.000 1.108 194 Y HN -0.112 nan 8.280 nan 0.000 0.548 195 F N 0.574 120.656 119.950 0.219 0.000 2.558 195 F HA 0.190 4.717 4.527 -0.000 0.000 0.298 195 F C 1.949 177.767 175.800 0.029 0.000 1.119 195 F CA 0.536 58.621 58.000 0.142 0.000 1.451 195 F CB -0.945 38.136 39.000 0.135 0.000 1.091 195 F HN 0.038 nan 8.300 nan 0.000 0.563 196 G N 0.689 109.556 108.800 0.112 0.000 2.852 196 G HA2 0.431 4.391 3.960 -0.000 0.000 0.280 196 G HA3 0.431 4.391 3.960 -0.000 0.000 0.280 196 G C 0.042 174.919 174.900 -0.039 0.000 0.731 196 G CA 0.642 45.765 45.100 0.039 0.000 2.037 196 G HN 0.581 nan 8.290 nan 0.000 0.560 197 A N 0.000 122.804 122.820 -0.027 0.000 2.254 197 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 197 A CA 0.000 51.984 52.037 -0.088 0.000 0.836 197 A CB 0.000 18.908 19.000 -0.154 0.000 0.831 197 A HN 0.000 nan 8.150 nan 0.000 0.486