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 2dm6_1_B DATA FIRST_RESID -4 DATA SEQUENCE SPEFXMVKAK SWTLKKHFQG KPTQSDFELK TVELPPLKNG EVLLEALFLS DATA SEQUENCE VDPYMRIASK RLKEGAVMMG QQVARVVESK NSAFPAGSIV LAQSGWTTHF DATA SEQUENCE ISDGKGLEKL LTEWPDKLPL SLALGTIGMP GLTAYFGLLE VcGVKGGETV DATA SEQUENCE LVSAAAGAVG SVVGQIAKLK GCKVVGAAGS DEKIAYLKQI GFDAAFNYKT DATA SEQUENCE VNSLEEALKK ASPDGYDcYF DNVGGEFLNT VLSQMKDFGK IAICGAISVY DATA SEQUENCE NRMDQLPPGP SPESIIYKQL RIEGFIVYRW QGDVREKALR DLMKWVLEGK DATA SEQUENCE IQYHEHVTKG FENMPAAFIE MLNGANLGKA VVTA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -4 S C 0.000 174.596 174.600 -0.007 0.000 1.055 -4 S CA 0.000 58.203 58.200 0.006 0.000 1.107 -4 S CB 0.000 63.210 63.200 0.017 0.000 0.593 -3 P HA 0.415 nan 4.420 nan 0.000 0.268 -3 P C -0.632 176.611 177.300 -0.094 0.000 1.205 -3 P CA 0.067 63.108 63.100 -0.099 0.000 0.771 -3 P CB 0.535 32.147 31.700 -0.147 0.000 0.858 -2 E N 1.194 121.292 120.200 -0.170 0.000 2.191 -2 E HA 0.456 4.806 4.350 -0.000 0.000 0.274 -2 E C -0.642 175.811 176.600 -0.244 0.000 0.948 -2 E CA -0.486 55.862 56.400 -0.087 0.000 0.802 -2 E CB 1.094 30.767 29.700 -0.045 0.000 1.137 -2 E HN 0.347 nan 8.360 nan 0.000 0.397 2 V N 4.883 124.754 119.914 -0.071 0.000 2.407 2 V HA 0.528 4.648 4.120 -0.000 0.000 0.278 2 V C -0.313 175.670 176.094 -0.185 0.000 1.037 2 V CA -0.701 61.493 62.300 -0.177 0.000 0.900 2 V CB 1.557 33.244 31.823 -0.227 0.000 0.983 2 V HN 0.613 nan 8.190 nan 0.000 0.459 3 K N 4.088 124.352 120.400 -0.227 0.000 2.263 3 K HA 0.649 4.969 4.320 -0.000 0.000 0.272 3 K C -0.198 176.294 176.600 -0.180 0.000 1.033 3 K CA -0.137 56.056 56.287 -0.157 0.000 0.884 3 K CB 1.913 34.350 32.500 -0.105 0.000 1.107 3 K HN 0.732 nan 8.250 nan 0.000 0.460 4 A N 4.189 126.953 122.820 -0.094 0.000 2.260 4 A HA 0.332 4.652 4.320 -0.000 0.000 0.308 4 A C -0.276 177.287 177.584 -0.036 0.000 1.254 4 A CA -0.650 51.380 52.037 -0.011 0.000 0.874 4 A CB 0.391 19.417 19.000 0.044 0.000 1.153 4 A HN 0.583 nan 8.150 nan 0.000 0.527 5 K N 1.611 121.957 120.400 -0.091 0.000 2.172 5 K HA 0.584 4.904 4.320 -0.000 0.000 0.276 5 K C -0.593 175.966 176.600 -0.067 0.000 1.013 5 K CA -0.109 56.112 56.287 -0.111 0.000 0.913 5 K CB 1.415 33.836 32.500 -0.131 0.000 1.055 5 K HN 0.607 nan 8.250 nan 0.000 0.461 6 S N 1.397 117.138 115.700 0.068 0.000 2.541 6 S HA 0.344 4.814 4.470 -0.000 0.000 0.280 6 S C -1.405 173.302 174.600 0.179 0.000 1.112 6 S CA -0.906 57.437 58.200 0.239 0.000 0.925 6 S CB 0.769 64.057 63.200 0.146 0.000 1.067 6 S HN 0.442 nan 8.310 nan 0.000 0.479 7 W N 2.671 124.219 121.300 0.414 0.000 2.331 7 W HA 0.422 5.082 4.660 0.000 0.000 0.306 7 W C 0.842 177.424 176.519 0.106 0.000 1.162 7 W CA -0.411 57.086 57.345 0.254 0.000 1.232 7 W CB 1.067 30.725 29.460 0.331 0.000 1.235 7 W HN 0.644 nan 8.180 nan 0.000 0.479 8 T N 1.043 115.786 114.554 0.316 0.000 2.929 8 T HA 0.483 4.833 4.350 -0.000 0.000 0.284 8 T C -0.817 173.902 174.700 0.032 0.000 1.014 8 T CA -1.036 61.122 62.100 0.097 0.000 1.051 8 T CB 1.516 70.404 68.868 0.034 0.000 1.028 8 T HN 0.254 nan 8.240 nan 0.000 0.485 9 L N 2.536 123.644 121.223 -0.191 0.000 2.363 9 L HA 0.388 4.728 4.340 -0.000 0.000 0.286 9 L C 1.455 178.125 176.870 -0.334 0.000 1.106 9 L CA 0.090 54.686 54.840 -0.407 0.000 0.859 9 L CB 0.045 41.748 42.059 -0.594 0.000 1.223 9 L HN 0.927 nan 8.230 nan 0.000 0.446 10 K N 3.654 123.903 120.400 -0.252 0.000 2.057 10 K HA -0.036 4.283 4.320 -0.000 0.000 0.206 10 K C 0.249 176.708 176.600 -0.235 0.000 1.050 10 K CA 1.123 57.310 56.287 -0.167 0.000 0.935 10 K CB 0.243 32.708 32.500 -0.058 0.000 0.715 10 K HN 0.571 nan 8.250 nan 0.000 0.439 11 K N 0.265 120.469 120.400 -0.327 0.000 2.513 11 K HA 0.122 4.442 4.320 -0.000 0.000 0.251 11 K C -1.379 174.952 176.600 -0.448 0.000 0.939 11 K CA -0.775 55.335 56.287 -0.296 0.000 0.793 11 K CB 1.036 33.452 32.500 -0.141 0.000 1.241 11 K HN 0.111 nan 8.250 nan 0.000 0.431 12 H N 2.790 121.661 119.070 -0.333 0.000 3.038 12 H HA -0.041 4.514 4.556 -0.000 0.000 0.338 12 H C -0.036 175.119 175.328 -0.288 0.000 1.041 12 H CA 0.949 56.750 56.048 -0.412 0.000 1.394 12 H CB 0.126 29.748 29.762 -0.233 0.000 1.357 12 H HN 0.279 nan 8.280 nan 0.000 0.600 13 F N 1.705 121.677 119.950 0.037 0.000 2.529 13 F HA 0.048 4.575 4.527 -0.000 0.000 0.365 13 F C 1.093 176.914 175.800 0.036 0.000 1.102 13 F CA 0.126 58.135 58.000 0.015 0.000 1.271 13 F CB 0.367 39.395 39.000 0.047 0.000 1.120 13 F HN 0.265 nan 8.300 nan 0.000 0.579 14 Q N 2.489 122.424 119.800 0.227 0.000 2.347 14 Q HA 0.444 4.784 4.340 -0.000 0.000 0.265 14 Q C 0.691 176.758 176.000 0.111 0.000 1.024 14 Q CA 0.092 55.974 55.803 0.133 0.000 0.731 14 Q CB 1.637 30.427 28.738 0.087 0.000 1.245 14 Q HN 0.925 nan 8.270 nan 0.000 0.472 15 G N 3.716 112.575 108.800 0.098 0.000 2.556 15 G HA2 -0.324 3.635 3.960 -0.000 0.000 0.283 15 G HA3 -0.324 3.635 3.960 -0.000 0.000 0.283 15 G C -0.383 174.549 174.900 0.052 0.000 1.177 15 G CA -0.288 44.853 45.100 0.068 0.000 0.978 15 G HN 0.519 nan 8.290 nan 0.000 0.554 16 K N 2.277 122.688 120.400 0.018 0.000 2.368 16 K HA 0.387 4.707 4.320 -0.000 0.000 0.282 16 K C -2.271 174.309 176.600 -0.034 0.000 1.035 16 K CA -1.011 55.256 56.287 -0.035 0.000 0.973 16 K CB 0.744 33.222 32.500 -0.037 0.000 0.957 16 K HN 0.197 nan 8.250 nan 0.000 0.474 17 P HA -0.021 nan 4.420 nan 0.000 0.269 17 P C -0.486 176.845 177.300 0.050 0.000 1.209 17 P CA -0.095 62.919 63.100 -0.144 0.000 0.776 17 P CB 0.756 32.138 31.700 -0.530 0.000 0.876 18 T N -1.595 113.073 114.554 0.190 0.000 2.901 18 T HA 0.270 4.620 4.350 -0.000 0.000 0.293 18 T C 0.957 175.858 174.700 0.335 0.000 1.084 18 T CA -0.505 61.709 62.100 0.189 0.000 1.008 18 T CB 1.520 70.462 68.868 0.123 0.000 1.170 18 T HN 0.150 nan 8.240 nan 0.000 0.509 19 Q N 1.346 121.292 119.800 0.242 0.000 2.152 19 Q HA -0.141 4.199 4.340 -0.000 0.000 0.206 19 Q C 2.230 178.427 176.000 0.329 0.000 0.985 19 Q CA 2.790 58.751 55.803 0.264 0.000 0.863 19 Q CB -0.900 27.908 28.738 0.116 0.000 0.904 19 Q HN 0.882 nan 8.270 nan 0.000 0.422 20 S N -0.633 115.197 115.700 0.217 0.000 2.469 20 S HA -0.121 4.349 4.470 -0.000 0.000 0.238 20 S C 1.127 175.803 174.600 0.127 0.000 0.998 20 S CA 1.096 59.394 58.200 0.163 0.000 0.957 20 S CB -0.238 63.026 63.200 0.107 0.000 0.764 20 S HN 0.378 nan 8.310 nan 0.000 0.514 21 D N 0.644 121.108 120.400 0.106 0.000 2.348 21 D HA 0.172 4.812 4.640 -0.000 0.000 0.216 21 D C -0.301 175.794 176.300 -0.341 0.000 0.970 21 D CA 0.526 54.442 54.000 -0.139 0.000 0.889 21 D CB -0.105 40.609 40.800 -0.142 0.000 0.912 21 D HN 0.448 nan 8.370 nan 0.000 0.524 22 F N 0.325 120.344 119.950 0.114 0.000 2.492 22 F HA 0.383 4.910 4.527 -0.000 0.000 0.327 22 F C 0.495 176.465 175.800 0.282 0.000 1.079 22 F CA -0.998 57.096 58.000 0.156 0.000 0.967 22 F CB 1.963 41.013 39.000 0.083 0.000 1.169 22 F HN -0.389 nan 8.300 nan 0.000 0.472 23 E N 2.506 123.016 120.200 0.516 0.000 2.263 23 E HA 0.413 4.763 4.350 -0.000 0.000 0.268 23 E C -1.889 174.868 176.600 0.262 0.000 0.884 23 E CA -1.006 55.613 56.400 0.365 0.000 0.766 23 E CB 2.111 31.905 29.700 0.157 0.000 1.196 23 E HN 0.609 nan 8.360 nan 0.000 0.416 24 L N 4.219 125.412 121.223 -0.051 0.000 2.349 24 L HA 0.412 4.752 4.340 -0.000 0.000 0.275 24 L C -1.019 175.727 176.870 -0.207 0.000 1.115 24 L CA 0.309 54.837 54.840 -0.520 0.000 0.820 24 L CB 0.487 41.955 42.059 -0.985 0.000 1.135 24 L HN 0.448 nan 8.230 nan 0.000 0.445 25 K N 3.305 123.609 120.400 -0.160 0.000 2.426 25 K HA 0.592 4.912 4.320 -0.000 0.000 0.251 25 K C -1.123 175.435 176.600 -0.070 0.000 0.941 25 K CA -0.813 55.428 56.287 -0.077 0.000 0.808 25 K CB 2.090 34.572 32.500 -0.030 0.000 1.265 25 K HN 0.518 nan 8.250 nan 0.000 0.432 26 T N 1.241 115.763 114.554 -0.052 0.000 2.812 26 T HA 0.393 4.743 4.350 -0.000 0.000 0.282 26 T C -0.666 174.015 174.700 -0.032 0.000 0.990 26 T CA -0.628 61.445 62.100 -0.045 0.000 0.960 26 T CB 1.420 70.260 68.868 -0.047 0.000 0.948 26 T HN 0.193 nan 8.240 nan 0.000 0.438 27 V N 3.159 123.056 119.914 -0.029 0.000 2.604 27 V HA 0.364 4.484 4.120 -0.000 0.000 0.305 27 V C -0.024 176.051 176.094 -0.032 0.000 1.043 27 V CA -1.034 61.253 62.300 -0.022 0.000 0.888 27 V CB 2.002 33.820 31.823 -0.009 0.000 0.995 27 V HN 0.851 nan 8.190 nan 0.000 0.429 28 E N 4.392 124.573 120.200 -0.031 0.000 2.129 28 E HA 0.355 4.705 4.350 -0.000 0.000 0.283 28 E C -0.713 175.868 176.600 -0.032 0.000 1.080 28 E CA -0.236 56.142 56.400 -0.037 0.000 0.867 28 E CB 1.008 30.689 29.700 -0.031 0.000 1.056 28 E HN 0.470 nan 8.360 nan 0.000 0.404 29 L N 5.588 126.787 121.223 -0.040 0.000 2.439 29 L HA 0.205 4.545 4.340 -0.000 0.000 0.269 29 L C -1.568 175.286 176.870 -0.027 0.000 1.179 29 L CA -1.716 53.107 54.840 -0.028 0.000 0.828 29 L CB -0.071 41.968 42.059 -0.034 0.000 1.106 29 L HN 0.343 nan 8.230 nan 0.000 0.467 30 P HA 0.249 nan 4.420 nan 0.000 0.274 30 P C -2.597 174.690 177.300 -0.022 0.000 1.246 30 P CA -1.287 61.802 63.100 -0.018 0.000 0.795 30 P CB -0.374 31.319 31.700 -0.012 0.000 1.006 31 P HA 0.165 nan 4.420 nan 0.000 0.272 31 P C -0.084 177.205 177.300 -0.019 0.000 1.230 31 P CA -0.106 62.981 63.100 -0.021 0.000 0.788 31 P CB 0.308 31.995 31.700 -0.021 0.000 0.949 32 L N 2.031 123.242 121.223 -0.020 0.000 2.455 32 L HA 0.088 4.428 4.340 -0.000 0.000 0.272 32 L C 1.065 177.927 176.870 -0.013 0.000 1.174 32 L CA 0.279 55.107 54.840 -0.020 0.000 0.869 32 L CB 0.023 42.069 42.059 -0.022 0.000 1.130 32 L HN 0.369 nan 8.230 nan 0.000 0.474 33 K N 2.279 122.673 120.400 -0.010 0.000 2.098 33 K HA 0.161 4.481 4.320 -0.000 0.000 0.244 33 K C 0.199 176.799 176.600 -0.001 0.000 1.014 33 K CA -0.846 55.438 56.287 -0.005 0.000 0.917 33 K CB 0.518 33.017 32.500 -0.002 0.000 1.072 33 K HN 0.463 nan 8.250 nan 0.000 0.477 34 N N 0.581 119.282 118.700 0.003 0.000 2.458 34 N HA -0.059 4.681 4.740 -0.000 0.000 0.258 34 N C 0.668 176.186 175.510 0.014 0.000 1.219 34 N CA 1.663 54.718 53.050 0.008 0.000 0.902 34 N CB 0.761 39.252 38.487 0.007 0.000 1.076 34 N HN 0.786 nan 8.380 nan 0.000 0.455 35 G N 2.115 110.929 108.800 0.023 0.000 2.199 35 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.254 35 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.254 35 G C -0.078 174.844 174.900 0.037 0.000 0.982 35 G CA 0.256 45.378 45.100 0.037 0.000 0.632 35 G HN 0.647 nan 8.290 nan 0.000 0.529 36 E N -0.382 119.827 120.200 0.015 0.000 2.222 36 E HA 0.630 4.980 4.350 -0.000 0.000 0.267 36 E C 0.080 176.664 176.600 -0.027 0.000 0.963 36 E CA -0.400 55.994 56.400 -0.010 0.000 0.837 36 E CB 2.631 32.320 29.700 -0.018 0.000 1.183 36 E HN 0.791 nan 8.360 nan 0.000 0.403 37 V N -0.126 119.740 119.914 -0.080 0.000 2.823 37 V HA 0.578 4.698 4.120 -0.000 0.000 0.312 37 V C -1.125 174.858 176.094 -0.185 0.000 1.072 37 V CA -1.120 61.111 62.300 -0.115 0.000 0.937 37 V CB 1.608 33.345 31.823 -0.144 0.000 1.013 37 V HN 0.492 nan 8.190 nan 0.000 0.430 38 L N 5.002 126.125 121.223 -0.166 0.000 2.272 38 L HA 0.666 5.006 4.340 -0.000 0.000 0.289 38 L C -0.920 175.786 176.870 -0.273 0.000 1.032 38 L CA -0.207 54.513 54.840 -0.200 0.000 0.810 38 L CB 1.025 43.024 42.059 -0.101 0.000 1.205 38 L HN 0.669 nan 8.230 nan 0.000 0.422 39 L N 4.568 125.498 121.223 -0.488 0.000 2.334 39 L HA 0.551 4.891 4.340 -0.000 0.000 0.276 39 L C -0.125 176.550 176.870 -0.325 0.000 1.014 39 L CA -0.252 54.272 54.840 -0.528 0.000 0.815 39 L CB 1.460 42.881 42.059 -1.063 0.000 1.268 39 L HN 0.687 nan 8.230 nan 0.000 0.428 40 E N 1.521 121.580 120.200 -0.235 0.000 2.165 40 E HA 0.581 4.931 4.350 -0.000 0.000 0.266 40 E C -0.672 175.781 176.600 -0.245 0.000 0.889 40 E CA -0.744 55.452 56.400 -0.340 0.000 0.756 40 E CB 1.889 31.423 29.700 -0.277 0.000 1.131 40 E HN 0.747 nan 8.360 nan 0.000 0.411 41 A N 4.918 127.596 122.820 -0.238 0.000 2.546 41 A HA 0.076 4.396 4.320 -0.000 0.000 0.243 41 A C 0.568 178.018 177.584 -0.223 0.000 1.063 41 A CA 0.298 52.254 52.037 -0.135 0.000 0.757 41 A CB 0.197 19.136 19.000 -0.103 0.000 0.991 41 A HN 0.862 nan 8.150 nan 0.000 0.503 42 L N 0.955 122.037 121.223 -0.235 0.000 2.347 42 L HA 0.314 4.654 4.340 -0.000 0.000 0.196 42 L C -0.435 175.976 176.870 -0.766 0.000 1.072 42 L CA 0.510 55.032 54.840 -0.529 0.000 0.817 42 L CB 0.020 41.758 42.059 -0.536 0.000 1.029 42 L HN 0.666 nan 8.230 nan 0.000 0.478 43 F N 0.336 120.272 119.950 -0.024 0.000 2.561 43 F HA 0.557 5.084 4.527 -0.000 0.000 0.313 43 F C -0.843 174.950 175.800 -0.011 0.000 1.126 43 F CA -0.745 57.243 58.000 -0.020 0.000 0.918 43 F CB 1.593 40.574 39.000 -0.032 0.000 1.199 43 F HN -0.292 nan 8.300 nan 0.000 0.444 44 L N 1.873 123.182 121.223 0.144 0.000 2.346 44 L HA 0.604 4.944 4.340 -0.000 0.000 0.276 44 L C 0.159 177.023 176.870 -0.010 0.000 1.006 44 L CA -0.502 54.369 54.840 0.052 0.000 0.817 44 L CB 1.938 44.002 42.059 0.008 0.000 1.272 44 L HN 0.584 nan 8.230 nan 0.000 0.421 45 S N 1.480 117.178 115.700 -0.004 0.000 2.586 45 S HA 0.735 5.205 4.470 -0.000 0.000 0.274 45 S C -0.466 174.069 174.600 -0.108 0.000 1.281 45 S CA -0.633 57.563 58.200 -0.007 0.000 1.035 45 S CB 0.894 64.145 63.200 0.085 0.000 0.962 45 S HN 0.515 nan 8.310 nan 0.000 0.512 46 V N 1.958 121.825 119.914 -0.079 0.000 2.555 46 V HA 0.768 4.888 4.120 -0.000 0.000 0.302 46 V C -0.947 175.204 176.094 0.094 0.000 1.038 46 V CA -0.706 61.578 62.300 -0.025 0.000 0.887 46 V CB 1.826 33.627 31.823 -0.037 0.000 0.991 46 V HN 0.840 nan 8.190 nan 0.000 0.434 47 D N 3.826 124.296 120.400 0.118 0.000 2.756 47 D HA 0.388 5.028 4.640 -0.000 0.000 0.226 47 D C -2.381 174.003 176.300 0.140 0.000 1.186 47 D CA -1.112 52.944 54.000 0.093 0.000 0.845 47 D CB 2.974 43.802 40.800 0.047 0.000 1.610 47 D HN 0.230 nan 8.370 nan 0.000 0.465 48 P HA -0.212 nan 4.420 nan 0.000 0.216 48 P C 1.531 178.984 177.300 0.254 0.000 1.154 48 P CA 1.452 64.725 63.100 0.289 0.000 0.865 48 P CB -0.171 31.746 31.700 0.362 0.000 0.789 49 Y N -1.387 119.040 120.300 0.212 0.000 2.298 49 Y HA -0.178 4.372 4.550 -0.000 0.000 0.287 49 Y C 1.980 177.948 175.900 0.113 0.000 1.164 49 Y CA 1.016 59.170 58.100 0.091 0.000 1.229 49 Y CB -1.859 36.667 38.460 0.110 0.000 0.977 49 Y HN -0.103 nan 8.280 nan 0.000 0.538 50 M N 0.149 119.573 119.600 -0.294 0.000 2.267 50 M HA -0.162 4.318 4.480 -0.000 0.000 0.263 50 M C 2.262 178.676 176.300 0.189 0.000 1.063 50 M CA 1.911 57.125 55.300 -0.143 0.000 1.090 50 M CB -0.287 32.135 32.600 -0.297 0.000 1.392 50 M HN 0.222 nan 8.290 nan 0.000 0.422 51 R N 1.175 121.875 120.500 0.332 0.000 2.096 51 R HA -0.085 4.255 4.340 -0.000 0.000 0.235 51 R C 1.568 177.995 176.300 0.212 0.000 1.127 51 R CA 1.622 57.936 56.100 0.356 0.000 0.968 51 R CB -0.353 30.091 30.300 0.241 0.000 0.861 51 R HN 0.282 nan 8.270 nan 0.000 0.440 52 I N -0.196 120.392 120.570 0.032 0.000 2.429 52 I HA 0.123 4.293 4.170 -0.000 0.000 0.247 52 I C 2.173 178.324 176.117 0.056 0.000 1.099 52 I CA 1.156 62.443 61.300 -0.023 0.000 1.422 52 I CB -1.577 36.311 38.000 -0.186 0.000 1.112 52 I HN 0.211 nan 8.210 nan 0.000 0.430 53 A N 1.563 124.450 122.820 0.111 0.000 1.978 53 A HA -0.204 4.116 4.320 -0.000 0.000 0.220 53 A C 2.504 180.129 177.584 0.069 0.000 1.170 53 A CA 2.183 54.291 52.037 0.118 0.000 0.636 53 A CB -0.853 18.290 19.000 0.238 0.000 0.810 53 A HN 0.570 nan 8.150 nan 0.000 0.448 54 S N 0.412 116.157 115.700 0.075 0.000 2.402 54 S HA -0.246 4.224 4.470 -0.000 0.000 0.233 54 S C 1.695 176.327 174.600 0.052 0.000 1.030 54 S CA 1.595 59.793 58.200 -0.004 0.000 1.003 54 S CB -0.484 62.707 63.200 -0.016 0.000 0.813 54 S HN 0.670 nan 8.310 nan 0.000 0.477 55 K N 0.754 121.188 120.400 0.058 0.000 2.280 55 K HA 0.035 4.355 4.320 -0.000 0.000 0.202 55 K C 2.104 178.672 176.600 -0.053 0.000 1.047 55 K CA 0.922 57.184 56.287 -0.042 0.000 0.942 55 K CB -0.113 32.345 32.500 -0.069 0.000 0.739 55 K HN 0.304 nan 8.250 nan 0.000 0.457 56 R N 0.641 121.147 120.500 0.011 0.000 2.276 56 R HA 0.143 4.483 4.340 -0.000 0.000 0.196 56 R C 0.873 177.193 176.300 0.033 0.000 0.961 56 R CA 0.212 56.314 56.100 0.004 0.000 1.024 56 R CB -0.324 29.974 30.300 -0.004 0.000 0.940 56 R HN 0.179 nan 8.270 nan 0.000 0.480 57 L N 1.787 123.049 121.223 0.065 0.000 2.452 57 L HA 0.118 4.458 4.340 -0.000 0.000 0.267 57 L C 0.820 177.709 176.870 0.032 0.000 1.188 57 L CA -0.082 54.756 54.840 -0.003 0.000 0.821 57 L CB 0.384 42.369 42.059 -0.123 0.000 1.102 57 L HN -0.107 nan 8.230 nan 0.000 0.470 58 K N 2.277 122.656 120.400 -0.035 0.000 2.249 58 K HA 0.134 4.454 4.320 -0.000 0.000 0.280 58 K C -0.273 176.232 176.600 -0.159 0.000 1.033 58 K CA -0.468 55.793 56.287 -0.044 0.000 0.946 58 K CB 0.629 33.105 32.500 -0.040 0.000 1.005 58 K HN 0.451 nan 8.250 nan 0.000 0.469 59 E N 1.446 121.520 120.200 -0.210 0.000 2.442 59 E HA -0.015 4.335 4.350 -0.000 0.000 0.262 59 E C 0.765 177.259 176.600 -0.175 0.000 1.004 59 E CA 1.105 57.329 56.400 -0.294 0.000 0.928 59 E CB 0.411 29.954 29.700 -0.262 0.000 0.937 59 E HN 0.935 nan 8.360 nan 0.000 0.446 60 G N 1.664 110.360 108.800 -0.173 0.000 2.217 60 G HA2 -0.307 3.652 3.960 -0.000 0.000 0.246 60 G HA3 -0.307 3.652 3.960 -0.000 0.000 0.246 60 G C 0.367 175.213 174.900 -0.089 0.000 0.990 60 G CA -0.070 44.968 45.100 -0.103 0.000 0.627 60 G HN 0.811 nan 8.290 nan 0.000 0.522 61 A N 0.282 123.030 122.820 -0.120 0.000 2.386 61 A HA 0.683 5.003 4.320 -0.000 0.000 0.248 61 A C 0.890 178.412 177.584 -0.103 0.000 1.082 61 A CA 0.357 52.335 52.037 -0.099 0.000 0.789 61 A CB 0.782 19.717 19.000 -0.108 0.000 1.025 61 A HN 1.212 nan 8.150 nan 0.000 0.490 62 V N 4.101 123.977 119.914 -0.063 0.000 2.655 62 V HA -0.001 4.119 4.120 -0.000 0.000 0.300 62 V C 0.868 176.874 176.094 -0.147 0.000 1.044 62 V CA -0.134 62.141 62.300 -0.042 0.000 1.095 62 V CB 0.377 32.210 31.823 0.018 0.000 0.952 62 V HN 0.842 nan 8.190 nan 0.000 0.485 63 M N 6.128 125.554 119.600 -0.290 0.000 2.249 63 M HA 0.162 4.642 4.480 -0.000 0.000 0.340 63 M C 0.155 176.216 176.300 -0.399 0.000 1.166 63 M CA 0.238 55.154 55.300 -0.641 0.000 1.115 63 M CB 0.769 32.366 32.600 -1.672 0.000 1.606 63 M HN 0.748 nan 8.290 nan 0.000 0.448 64 M N 1.634 121.091 119.600 -0.238 0.000 2.247 64 M HA 0.748 5.228 4.480 -0.000 0.000 0.326 64 M C -0.009 176.428 176.300 0.227 0.000 1.134 64 M CA -0.135 55.180 55.300 0.025 0.000 1.136 64 M CB 0.449 33.101 32.600 0.087 0.000 1.454 64 M HN 0.699 nan 8.290 nan 0.000 0.467 65 G N 1.300 110.273 108.800 0.288 0.000 2.339 65 G HA2 0.165 4.125 3.960 -0.000 0.000 0.302 65 G HA3 0.165 4.125 3.960 -0.000 0.000 0.302 65 G C -2.280 172.761 174.900 0.235 0.000 1.425 65 G CA -0.878 44.435 45.100 0.355 0.000 0.899 65 G HN 1.033 nan 8.290 nan 0.000 0.619 66 Q N -0.422 119.515 119.800 0.228 0.000 2.222 66 Q HA 0.653 4.993 4.340 -0.000 0.000 0.252 66 Q C -0.125 175.945 176.000 0.116 0.000 0.926 66 Q CA -0.567 55.327 55.803 0.151 0.000 0.899 66 Q CB 1.203 30.045 28.738 0.173 0.000 1.250 66 Q HN 0.712 nan 8.270 nan 0.000 0.441 67 Q N 0.104 119.957 119.800 0.089 0.000 2.456 67 Q HA 0.601 4.941 4.340 -0.000 0.000 0.284 67 Q C -1.517 174.543 176.000 0.100 0.000 1.061 67 Q CA -1.007 54.853 55.803 0.095 0.000 0.799 67 Q CB 1.704 30.493 28.738 0.086 0.000 1.445 67 Q HN 0.358 nan 8.270 nan 0.000 0.411 68 V N 1.161 121.146 119.914 0.118 0.000 2.432 68 V HA 0.769 4.889 4.120 -0.000 0.000 0.275 68 V C -0.315 175.824 176.094 0.073 0.000 1.043 68 V CA -0.014 62.345 62.300 0.099 0.000 0.925 68 V CB 0.629 32.548 31.823 0.161 0.000 0.985 68 V HN 0.863 nan 8.190 nan 0.000 0.466 69 A N 5.461 128.311 122.820 0.049 0.000 2.469 69 A HA 0.854 5.174 4.320 -0.000 0.000 0.299 69 A C -0.530 177.031 177.584 -0.038 0.000 1.098 69 A CA -0.916 51.127 52.037 0.010 0.000 0.737 69 A CB 1.634 20.694 19.000 0.100 0.000 1.312 69 A HN 0.741 nan 8.150 nan 0.000 0.414 70 R N 0.968 121.419 120.500 -0.081 0.000 2.460 70 R HA 0.553 4.893 4.340 -0.000 0.000 0.303 70 R C -1.238 175.004 176.300 -0.096 0.000 0.968 70 R CA -0.500 55.555 56.100 -0.075 0.000 0.889 70 R CB 1.302 31.556 30.300 -0.076 0.000 1.123 70 R HN 0.510 nan 8.270 nan 0.000 0.455 71 V N 5.998 125.870 119.914 -0.071 0.000 2.403 71 V HA -0.021 4.099 4.120 -0.000 0.000 0.265 71 V C 1.293 177.353 176.094 -0.057 0.000 1.034 71 V CA 0.050 62.303 62.300 -0.078 0.000 1.036 71 V CB 0.918 32.727 31.823 -0.023 0.000 1.032 71 V HN 0.728 nan 8.190 nan 0.000 0.478 72 V N 4.306 124.178 119.914 -0.069 0.000 2.407 72 V HA -0.003 4.117 4.120 -0.000 0.000 0.245 72 V C 0.877 176.953 176.094 -0.030 0.000 1.041 72 V CA 1.431 63.706 62.300 -0.041 0.000 1.040 72 V CB -0.372 31.436 31.823 -0.025 0.000 0.671 72 V HN 1.059 nan 8.190 nan 0.000 0.455 73 E N -1.077 119.100 120.200 -0.038 0.000 2.390 73 E HA 0.650 5.000 4.350 -0.000 0.000 0.277 73 E C -1.039 175.544 176.600 -0.027 0.000 0.939 73 E CA -0.583 55.802 56.400 -0.024 0.000 0.769 73 E CB 2.241 31.930 29.700 -0.018 0.000 1.251 73 E HN -0.010 nan 8.360 nan 0.000 0.450 74 S N 0.530 116.226 115.700 -0.007 0.000 2.572 74 S HA 0.345 4.815 4.470 -0.000 0.000 0.274 74 S C -0.867 173.743 174.600 0.016 0.000 1.150 74 S CA -0.726 57.480 58.200 0.010 0.000 0.944 74 S CB 1.035 64.260 63.200 0.040 0.000 1.071 74 S HN 0.553 nan 8.310 nan 0.000 0.479 75 K N 2.543 122.954 120.400 0.019 0.000 2.537 75 K HA 0.263 4.583 4.320 -0.000 0.000 0.206 75 K C -0.262 176.361 176.600 0.038 0.000 1.041 75 K CA -0.291 56.008 56.287 0.021 0.000 1.090 75 K CB 0.337 32.843 32.500 0.010 0.000 0.833 75 K HN 0.385 nan 8.250 nan 0.000 0.493 76 N N 1.015 119.755 118.700 0.066 0.000 2.483 76 N HA 0.024 4.764 4.740 -0.000 0.000 0.267 76 N C 0.628 176.196 175.510 0.097 0.000 0.998 76 N CA -0.039 53.076 53.050 0.108 0.000 0.918 76 N CB 1.593 40.196 38.487 0.194 0.000 1.215 76 N HN 0.046 nan 8.380 nan 0.000 0.500 77 S N 2.357 118.084 115.700 0.044 0.000 2.419 77 S HA -0.162 4.308 4.470 -0.000 0.000 0.235 77 S C 1.732 176.301 174.600 -0.053 0.000 1.019 77 S CA 1.039 59.240 58.200 0.002 0.000 0.982 77 S CB -0.130 63.064 63.200 -0.009 0.000 0.789 77 S HN 0.547 nan 8.310 nan 0.000 0.490 78 A N 0.346 123.108 122.820 -0.097 0.000 2.066 78 A HA 0.361 4.681 4.320 -0.000 0.000 0.218 78 A C 0.406 177.593 177.584 -0.661 0.000 1.157 78 A CA 0.307 52.118 52.037 -0.378 0.000 0.670 78 A CB -0.389 18.328 19.000 -0.473 0.000 0.804 78 A HN 0.533 nan 8.150 nan 0.000 0.453 79 F N -0.015 119.931 119.950 -0.007 0.000 2.552 79 F HA 0.377 4.904 4.527 -0.000 0.000 0.369 79 F C -2.721 173.069 175.800 -0.018 0.000 1.112 79 F CA -2.863 55.130 58.000 -0.012 0.000 1.129 79 F CB 1.247 40.236 39.000 -0.018 0.000 1.360 79 F HN -0.103 nan 8.300 nan 0.000 0.473 80 P HA 0.090 nan 4.420 nan 0.000 0.266 80 P C -0.197 177.137 177.300 0.056 0.000 1.195 80 P CA -0.118 63.013 63.100 0.051 0.000 0.768 80 P CB 0.705 32.418 31.700 0.021 0.000 0.838 81 A N 3.057 125.897 122.820 0.034 0.000 2.540 81 A HA 0.402 4.722 4.320 -0.000 0.000 0.239 81 A C 1.588 179.179 177.584 0.012 0.000 1.061 81 A CA 0.895 52.942 52.037 0.017 0.000 0.758 81 A CB -1.344 17.660 19.000 0.007 0.000 0.991 81 A HN 0.876 nan 8.150 nan 0.000 0.502 82 G N 1.285 110.087 108.800 0.003 0.000 2.217 82 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.246 82 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.246 82 G C 0.658 175.562 174.900 0.007 0.000 0.990 82 G CA 0.822 45.922 45.100 0.001 0.000 0.627 82 G HN 2.120 nan 8.290 nan 0.000 0.522 83 S N 0.689 116.403 115.700 0.023 0.000 2.614 83 S HA 0.725 5.195 4.470 -0.000 0.000 0.265 83 S C 0.200 174.813 174.600 0.023 0.000 1.303 83 S CA -0.538 57.683 58.200 0.035 0.000 1.000 83 S CB 1.643 64.885 63.200 0.070 0.000 0.935 83 S HN 0.494 nan 8.310 nan 0.000 0.551 84 I N 2.323 122.902 120.570 0.015 0.000 2.378 84 I HA 0.479 4.649 4.170 -0.000 0.000 0.291 84 I C 0.141 176.264 176.117 0.010 0.000 0.992 84 I CA -0.774 60.518 61.300 -0.014 0.000 1.154 84 I CB 1.033 38.993 38.000 -0.066 0.000 1.315 84 I HN 0.772 nan 8.210 nan 0.000 0.448 85 V N 4.850 124.773 119.914 0.015 0.000 3.074 85 V HA 0.679 4.799 4.120 -0.000 0.000 0.314 85 V C -0.586 175.531 176.094 0.038 0.000 1.117 85 V CA -0.989 61.337 62.300 0.043 0.000 1.014 85 V CB 2.459 34.307 31.823 0.041 0.000 1.057 85 V HN 0.482 nan 8.190 nan 0.000 0.438 86 L N 2.427 123.681 121.223 0.053 0.000 2.309 86 L HA 0.920 5.260 4.340 -0.000 0.000 0.282 86 L C 0.206 177.128 176.870 0.087 0.000 1.036 86 L CA -0.392 54.487 54.840 0.065 0.000 0.806 86 L CB 1.622 43.716 42.059 0.059 0.000 1.220 86 L HN 1.064 nan 8.230 nan 0.000 0.429 87 A N 2.196 125.073 122.820 0.094 0.000 2.486 87 A HA 0.505 4.825 4.320 -0.000 0.000 0.300 87 A C -0.621 176.961 177.584 -0.004 0.000 1.048 87 A CA -0.621 51.459 52.037 0.071 0.000 0.696 87 A CB 1.645 20.765 19.000 0.199 0.000 1.278 87 A HN 0.621 nan 8.150 nan 0.000 0.405 88 Q N 1.643 121.430 119.800 -0.022 0.000 2.642 88 Q HA 0.063 4.403 4.340 -0.000 0.000 0.319 88 Q C 0.933 176.866 176.000 -0.111 0.000 1.030 88 Q CA 0.574 56.365 55.803 -0.021 0.000 0.943 88 Q CB 0.011 28.750 28.738 0.001 0.000 1.323 88 Q HN 0.862 nan 8.270 nan 0.000 0.419 89 S N -1.624 113.903 115.700 -0.288 0.000 2.562 89 S HA 0.264 4.734 4.470 -0.000 0.000 0.221 89 S C 1.108 175.550 174.600 -0.263 0.000 0.975 89 S CA 0.174 58.052 58.200 -0.537 0.000 0.918 89 S CB 0.151 62.369 63.200 -1.636 0.000 0.772 89 S HN 0.586 nan 8.310 nan 0.000 0.531 90 G N 0.906 109.678 108.800 -0.047 0.000 2.660 90 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.215 90 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.215 90 G C -0.995 174.118 174.900 0.354 0.000 1.345 90 G CA -0.439 44.764 45.100 0.172 0.000 0.877 90 G HN 0.378 nan 8.290 nan 0.000 0.549 91 W N 1.303 122.677 121.300 0.123 0.000 2.081 91 W HA 0.622 5.282 4.660 -0.000 0.000 0.433 91 W C 0.878 177.684 176.519 0.478 0.000 0.876 91 W CA -0.044 57.484 57.345 0.304 0.000 1.631 91 W CB -0.176 29.443 29.460 0.266 0.000 1.757 91 W HN 0.686 nan 8.180 nan 0.000 0.298 92 T N -0.156 114.689 114.554 0.485 0.000 2.916 92 T HA 0.288 4.638 4.350 -0.000 0.000 0.305 92 T C 1.190 175.779 174.700 -0.186 0.000 1.119 92 T CA -0.023 62.169 62.100 0.153 0.000 1.008 92 T CB 1.297 70.230 68.868 0.108 0.000 1.129 92 T HN 0.228 nan 8.240 nan 0.000 0.480 93 T N 0.902 115.139 114.554 -0.529 0.000 2.937 93 T HA 0.194 4.544 4.350 -0.000 0.000 0.260 93 T C 0.396 174.831 174.700 -0.441 0.000 1.051 93 T CA 0.837 62.597 62.100 -0.567 0.000 1.141 93 T CB -0.271 68.251 68.868 -0.576 0.000 0.879 93 T HN 0.698 nan 8.240 nan 0.000 0.459 94 H N 0.255 119.293 119.070 -0.053 0.000 2.930 94 H HA 0.620 5.176 4.556 -0.000 0.000 0.371 94 H C -1.146 174.295 175.328 0.188 0.000 1.169 94 H CA -1.282 54.781 56.048 0.025 0.000 1.157 94 H CB 1.734 31.460 29.762 -0.059 0.000 1.789 94 H HN 0.424 nan 8.280 nan 0.000 0.547 95 F N -0.487 119.489 119.950 0.044 0.000 2.678 95 F HA 0.638 5.165 4.527 0.000 0.000 0.308 95 F C -1.935 173.862 175.800 -0.004 0.000 1.118 95 F CA -1.164 56.844 58.000 0.013 0.000 0.959 95 F CB 1.148 40.148 39.000 -0.000 0.000 1.305 95 F HN 0.315 nan 8.300 nan 0.000 0.443 96 I N 2.393 122.982 120.570 0.032 0.000 2.359 96 I HA 0.517 4.687 4.170 -0.000 0.000 0.294 96 I C -0.278 175.843 176.117 0.006 0.000 0.987 96 I CA -0.584 60.675 61.300 -0.070 0.000 1.225 96 I CB 1.832 39.821 38.000 -0.018 0.000 1.366 96 I HN 0.743 nan 8.210 nan 0.000 0.466 97 S N 3.005 118.648 115.700 -0.094 0.000 2.548 97 S HA 0.290 4.760 4.470 -0.000 0.000 0.286 97 S C -0.023 174.542 174.600 -0.059 0.000 1.098 97 S CA -0.785 57.395 58.200 -0.033 0.000 0.930 97 S CB 1.333 64.491 63.200 -0.070 0.000 1.070 97 S HN 0.709 nan 8.310 nan 0.000 0.480 98 D N 1.972 122.360 120.400 -0.018 0.000 2.325 98 D HA 0.260 4.900 4.640 -0.000 0.000 0.225 98 D C 1.318 177.622 176.300 0.007 0.000 1.096 98 D CA 0.685 54.684 54.000 -0.001 0.000 0.844 98 D CB -0.241 40.570 40.800 0.019 0.000 0.925 98 D HN 0.997 nan 8.370 nan 0.000 0.513 99 G N 0.596 109.348 108.800 -0.079 0.000 2.234 99 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.235 99 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.235 99 G C 1.197 176.088 174.900 -0.015 0.000 0.997 99 G CA 0.291 45.309 45.100 -0.136 0.000 0.623 99 G HN 0.397 nan 8.290 nan 0.000 0.514 100 K N 0.297 120.711 120.400 0.025 0.000 2.020 100 K HA -0.022 4.298 4.320 -0.000 0.000 0.212 100 K C 2.156 178.782 176.600 0.043 0.000 1.050 100 K CA 1.535 57.851 56.287 0.048 0.000 0.929 100 K CB -0.353 32.168 32.500 0.035 0.000 0.714 100 K HN 0.467 nan 8.250 nan 0.000 0.443 101 G N 0.815 109.629 108.800 0.024 0.000 3.814 101 G HA2 0.257 4.217 3.960 -0.000 0.000 0.293 101 G HA3 0.257 4.217 3.960 -0.000 0.000 0.293 101 G C -0.296 174.622 174.900 0.030 0.000 1.243 101 G CA -0.336 44.780 45.100 0.027 0.000 1.053 101 G HN -0.015 nan 8.290 nan 0.000 0.562 102 L N 0.590 121.821 121.223 0.014 0.000 2.287 102 L HA 0.451 4.791 4.340 -0.000 0.000 0.287 102 L C -0.150 176.791 176.870 0.120 0.000 1.022 102 L CA -0.665 54.171 54.840 -0.006 0.000 0.814 102 L CB 2.205 44.069 42.059 -0.324 0.000 1.217 102 L HN 0.165 nan 8.230 nan 0.000 0.420 103 E N 4.433 124.701 120.200 0.114 0.000 2.109 103 E HA 0.221 4.571 4.350 -0.000 0.000 0.278 103 E C -0.774 175.914 176.600 0.146 0.000 0.954 103 E CA -0.742 55.738 56.400 0.134 0.000 0.779 103 E CB 0.992 30.754 29.700 0.103 0.000 1.093 103 E HN 0.408 nan 8.360 nan 0.000 0.401 104 K N 3.460 123.970 120.400 0.183 0.000 2.451 104 K HA 0.024 4.344 4.320 -0.000 0.000 0.280 104 K C 0.176 176.828 176.600 0.086 0.000 1.020 104 K CA -0.335 56.044 56.287 0.153 0.000 1.008 104 K CB 0.499 33.074 32.500 0.125 0.000 0.917 104 K HN 0.448 nan 8.250 nan 0.000 0.478 105 L N 3.917 125.166 121.223 0.044 0.000 2.514 105 L HA -0.052 4.287 4.340 -0.000 0.000 0.280 105 L C -0.273 176.633 176.870 0.061 0.000 1.223 105 L CA 0.082 54.914 54.840 -0.013 0.000 0.864 105 L CB 0.186 42.169 42.059 -0.126 0.000 1.118 105 L HN 0.465 nan 8.230 nan 0.000 0.494 106 L N 4.709 126.007 121.223 0.124 0.000 2.667 106 L HA 0.047 4.387 4.340 -0.000 0.000 0.278 106 L C 0.660 177.666 176.870 0.227 0.000 1.217 106 L CA 0.956 55.923 54.840 0.212 0.000 0.935 106 L CB -0.242 42.026 42.059 0.349 0.000 1.193 106 L HN 0.920 nan 8.230 nan 0.000 0.493 107 T N 2.138 116.777 114.554 0.141 0.000 2.855 107 T HA 0.150 4.500 4.350 -0.000 0.000 0.314 107 T C 0.465 175.241 174.700 0.127 0.000 1.077 107 T CA 0.029 62.200 62.100 0.118 0.000 1.095 107 T CB 0.609 69.518 68.868 0.068 0.000 0.987 107 T HN 0.733 nan 8.240 nan 0.000 0.546 108 E N -1.492 118.776 120.200 0.112 0.000 2.868 108 E HA -0.150 4.200 4.350 -0.000 0.000 0.278 108 E C -0.497 176.163 176.600 0.099 0.000 1.009 108 E CA 0.550 56.998 56.400 0.079 0.000 0.856 108 E CB -1.815 27.901 29.700 0.026 0.000 1.428 108 E HN 0.837 nan 8.360 nan 0.000 0.423 109 W N 2.755 124.053 121.300 -0.004 0.000 2.446 109 W HA 0.240 4.900 4.660 -0.000 0.000 0.316 109 W C -2.085 174.433 176.519 -0.002 0.000 1.376 109 W CA -1.377 55.964 57.345 -0.007 0.000 1.300 109 W CB 0.402 29.861 29.460 -0.002 0.000 1.351 109 W HN -0.107 nan 8.180 nan 0.000 0.530 110 P HA 0.091 nan 4.420 nan 0.000 0.280 110 P C 0.510 177.867 177.300 0.096 0.000 1.244 110 P CA -0.037 63.038 63.100 -0.041 0.000 0.784 110 P CB 1.079 32.691 31.700 -0.147 0.000 0.913 111 D N 2.111 122.589 120.400 0.130 0.000 2.158 111 D HA -0.198 4.442 4.640 -0.000 0.000 0.197 111 D C 1.578 177.956 176.300 0.130 0.000 0.995 111 D CA 1.505 55.597 54.000 0.153 0.000 0.846 111 D CB -0.106 40.757 40.800 0.104 0.000 0.941 111 D HN 0.607 nan 8.370 nan 0.000 0.456 112 K N 0.318 120.763 120.400 0.075 0.000 2.360 112 K HA -0.071 4.249 4.320 -0.000 0.000 0.201 112 K C 0.591 177.243 176.600 0.086 0.000 1.046 112 K CA 0.598 56.926 56.287 0.070 0.000 0.945 112 K CB -0.095 32.431 32.500 0.044 0.000 0.750 112 K HN 0.123 nan 8.250 nan 0.000 0.464 113 L N 2.765 124.024 121.223 0.059 0.000 2.264 113 L HA 0.365 4.705 4.340 -0.000 0.000 0.289 113 L C -2.362 174.651 176.870 0.240 0.000 1.044 113 L CA -2.727 52.141 54.840 0.046 0.000 0.807 113 L CB 1.043 42.956 42.059 -0.244 0.000 1.192 113 L HN -0.122 nan 8.230 nan 0.000 0.425 114 P HA 0.009 nan 4.420 nan 0.000 0.264 114 P C 0.926 178.249 177.300 0.037 0.000 1.193 114 P CA 0.038 63.159 63.100 0.035 0.000 0.763 114 P CB 0.663 32.307 31.700 -0.092 0.000 0.810 115 L N 2.180 123.350 121.223 -0.089 0.000 2.127 115 L HA -0.232 4.108 4.340 -0.000 0.000 0.211 115 L C 2.226 178.852 176.870 -0.407 0.000 1.089 115 L CA 2.030 56.697 54.840 -0.289 0.000 0.757 115 L CB -0.877 41.103 42.059 -0.131 0.000 0.899 115 L HN 0.449 nan 8.230 nan 0.000 0.434 116 S N -0.154 115.082 115.700 -0.774 0.000 2.465 116 S HA -0.171 4.299 4.470 -0.000 0.000 0.241 116 S C 1.854 176.299 174.600 -0.259 0.000 1.000 116 S CA 0.855 58.660 58.200 -0.659 0.000 0.964 116 S CB -0.645 61.974 63.200 -0.969 0.000 0.763 116 S HN 0.413 nan 8.310 nan 0.000 0.512 117 L N 1.009 122.147 121.223 -0.141 0.000 2.187 117 L HA -0.089 4.251 4.340 -0.000 0.000 0.213 117 L C 3.001 179.949 176.870 0.130 0.000 1.100 117 L CA 1.079 55.912 54.840 -0.013 0.000 0.765 117 L CB -0.887 41.163 42.059 -0.015 0.000 0.904 117 L HN 0.490 nan 8.230 nan 0.000 0.437 118 A N -0.178 122.708 122.820 0.111 0.000 2.125 118 A HA -0.108 4.212 4.320 -0.000 0.000 0.219 118 A C 2.010 179.624 177.584 0.050 0.000 1.156 118 A CA 1.193 53.263 52.037 0.056 0.000 0.671 118 A CB -0.411 18.431 19.000 -0.264 0.000 0.794 118 A HN 0.471 nan 8.150 nan 0.000 0.459 119 L N -2.296 118.944 121.223 0.028 0.000 2.640 119 L HA 0.293 4.633 4.340 -0.000 0.000 0.230 119 L C 1.630 178.545 176.870 0.074 0.000 1.123 119 L CA 0.256 55.132 54.840 0.060 0.000 0.900 119 L CB 0.269 42.357 42.059 0.049 0.000 1.146 119 L HN 0.435 nan 8.230 nan 0.000 0.484 120 G N -1.091 107.745 108.800 0.060 0.000 2.890 120 G HA2 0.043 4.003 3.960 -0.000 0.000 0.199 120 G HA3 0.043 4.003 3.960 -0.000 0.000 0.199 120 G C 0.847 175.790 174.900 0.073 0.000 1.729 120 G CA 0.584 45.723 45.100 0.065 0.000 0.767 120 G HN -0.111 nan 8.290 nan 0.000 0.804 121 T N 1.527 116.112 114.554 0.053 0.000 2.720 121 T HA -0.059 4.291 4.350 -0.000 0.000 0.268 121 T C 1.538 176.270 174.700 0.053 0.000 1.037 121 T CA 1.131 63.267 62.100 0.062 0.000 1.144 121 T CB -0.253 68.649 68.868 0.057 0.000 0.864 121 T HN 0.200 nan 8.240 nan 0.000 0.444 122 I N 1.399 122.001 120.570 0.053 0.000 3.555 122 I HA 0.459 4.629 4.170 -0.000 0.000 0.343 122 I C 0.894 177.096 176.117 0.141 0.000 1.426 122 I CA -0.585 60.760 61.300 0.075 0.000 1.157 122 I CB 0.025 38.050 38.000 0.043 0.000 1.526 122 I HN 0.188 nan 8.210 nan 0.000 0.461 123 G N 0.349 109.211 108.800 0.104 0.000 2.753 123 G HA2 0.203 4.163 3.960 -0.000 0.000 0.303 123 G HA3 0.203 4.163 3.960 -0.000 0.000 0.303 123 G C 0.300 175.267 174.900 0.111 0.000 1.242 123 G CA -0.440 44.728 45.100 0.115 0.000 0.810 123 G HN -0.081 nan 8.290 nan 0.000 0.515 124 M N 0.438 120.114 119.600 0.127 0.000 2.088 124 M HA -0.058 4.422 4.480 -0.000 0.000 0.256 124 M C -0.544 175.827 176.300 0.119 0.000 1.071 124 M CA 2.347 57.719 55.300 0.120 0.000 1.097 124 M CB -1.477 31.207 32.600 0.140 0.000 1.315 124 M HN 0.230 nan 8.290 nan 0.000 0.406 125 P HA -0.056 nan 4.420 nan 0.000 0.217 125 P C 1.437 178.817 177.300 0.134 0.000 1.150 125 P CA 2.015 65.200 63.100 0.140 0.000 0.832 125 P CB -0.591 31.188 31.700 0.131 0.000 0.787 126 G N -0.144 108.723 108.800 0.111 0.000 2.418 126 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.217 126 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.217 126 G C 1.484 176.446 174.900 0.102 0.000 1.158 126 G CA 0.510 45.670 45.100 0.101 0.000 0.771 126 G HN 0.222 nan 8.290 nan 0.000 0.545 127 L N 0.529 121.808 121.223 0.093 0.000 2.083 127 L HA -0.079 4.261 4.340 -0.000 0.000 0.209 127 L C 3.174 180.199 176.870 0.258 0.000 1.083 127 L CA 1.453 56.358 54.840 0.109 0.000 0.752 127 L CB -0.746 41.424 42.059 0.184 0.000 0.899 127 L HN 0.171 nan 8.230 nan 0.000 0.433 128 T N -0.034 114.686 114.554 0.276 0.000 2.708 128 T HA -0.185 4.165 4.350 -0.000 0.000 0.266 128 T C 2.044 177.035 174.700 0.485 0.000 1.037 128 T CA 1.384 63.740 62.100 0.426 0.000 1.146 128 T CB -0.259 68.819 68.868 0.351 0.000 0.865 128 T HN 0.450 nan 8.240 nan 0.000 0.435 129 A N 0.537 123.530 122.820 0.287 0.000 1.877 129 A HA -0.084 4.236 4.320 -0.000 0.000 0.216 129 A C 2.059 179.689 177.584 0.076 0.000 1.186 129 A CA 1.607 53.707 52.037 0.105 0.000 0.620 129 A CB -1.178 17.794 19.000 -0.046 0.000 0.822 129 A HN 0.568 nan 8.150 nan 0.000 0.443 130 Y N -0.512 119.722 120.300 -0.109 0.000 2.014 130 Y HA -0.311 4.239 4.550 -0.000 0.000 0.272 130 Y C 2.076 177.725 175.900 -0.419 0.000 1.164 130 Y CA 2.642 60.566 58.100 -0.292 0.000 1.114 130 Y CB -0.513 37.658 38.460 -0.483 0.000 0.961 130 Y HN 0.286 nan 8.280 nan 0.000 0.489 131 F N -0.119 119.779 119.950 -0.086 0.000 2.206 131 F HA 0.013 4.540 4.527 -0.000 0.000 0.298 131 F C 2.583 177.971 175.800 -0.686 0.000 1.090 131 F CA 1.174 58.781 58.000 -0.654 0.000 1.323 131 F CB -1.278 36.864 39.000 -1.429 0.000 1.028 131 F HN 0.149 nan 8.300 nan 0.000 0.492 132 G N 0.109 108.719 108.800 -0.316 0.000 2.446 132 G HA2 -0.253 3.706 3.960 -0.000 0.000 0.217 132 G HA3 -0.253 3.706 3.960 -0.000 0.000 0.217 132 G C 1.669 176.493 174.900 -0.126 0.000 1.168 132 G CA 1.127 45.877 45.100 -0.584 0.000 0.771 132 G HN 0.331 nan 8.290 nan 0.000 0.551 133 L N 0.016 121.297 121.223 0.098 0.000 2.068 133 L HA 0.283 4.623 4.340 -0.000 0.000 0.204 133 L C 2.624 179.427 176.870 -0.111 0.000 1.076 133 L CA 1.237 56.100 54.840 0.039 0.000 0.753 133 L CB -0.297 41.737 42.059 -0.041 0.000 0.910 133 L HN 0.179 nan 8.230 nan 0.000 0.439 134 L N -1.063 120.019 121.223 -0.235 0.000 2.179 134 L HA 0.008 4.348 4.340 -0.000 0.000 0.208 134 L C 2.266 179.046 176.870 -0.149 0.000 1.096 134 L CA 0.581 55.269 54.840 -0.254 0.000 0.779 134 L CB -0.362 41.414 42.059 -0.471 0.000 0.922 134 L HN 0.284 nan 8.230 nan 0.000 0.443 135 E N -0.751 119.361 120.200 -0.146 0.000 2.290 135 E HA 0.025 4.375 4.350 -0.000 0.000 0.199 135 E C 2.226 178.831 176.600 0.009 0.000 0.912 135 E CA 0.600 56.992 56.400 -0.015 0.000 0.924 135 E CB 0.313 30.055 29.700 0.070 0.000 0.901 135 E HN 0.185 nan 8.360 nan 0.000 0.487 136 V N 0.700 120.548 119.914 -0.109 0.000 2.300 136 V HA -0.169 3.951 4.120 -0.000 0.000 0.241 136 V C 2.519 178.581 176.094 -0.054 0.000 1.034 136 V CA 1.278 63.517 62.300 -0.100 0.000 1.021 136 V CB -0.637 30.994 31.823 -0.320 0.000 0.662 136 V HN 0.240 nan 8.190 nan 0.000 0.458 137 c N 0.619 119.179 118.600 -0.067 0.000 2.413 137 c HA 0.122 4.692 4.570 -0.000 0.000 0.277 137 c C 2.024 176.119 174.090 0.008 0.000 1.265 137 c CA 0.966 57.296 56.329 0.002 0.000 1.752 137 c CB -1.449 41.086 42.510 0.042 0.000 1.998 137 c HN 0.992 nan 8.230 nan 0.000 0.489 138 G N 0.402 109.192 108.800 -0.017 0.000 2.272 138 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.280 138 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.280 138 G C 0.065 174.956 174.900 -0.015 0.000 1.067 138 G CA 0.375 45.469 45.100 -0.011 0.000 0.902 138 G HN 1.204 nan 8.290 nan 0.000 0.500 139 V N -2.941 116.954 119.914 -0.033 0.000 2.763 139 V HA 0.710 4.830 4.120 -0.000 0.000 0.306 139 V C 1.057 177.123 176.094 -0.046 0.000 1.059 139 V CA 0.687 62.966 62.300 -0.035 0.000 1.138 139 V CB 1.503 33.295 31.823 -0.052 0.000 0.940 139 V HN 0.202 nan 8.190 nan 0.000 0.489 140 K N 1.960 122.339 120.400 -0.035 0.000 2.450 140 K HA 0.524 4.844 4.320 -0.000 0.000 0.206 140 K C 0.353 176.929 176.600 -0.040 0.000 1.148 140 K CA 0.669 56.936 56.287 -0.034 0.000 1.014 140 K CB 0.998 33.487 32.500 -0.018 0.000 0.966 140 K HN 1.627 nan 8.250 nan 0.000 0.566 141 G N -1.229 107.545 108.800 -0.045 0.000 2.627 141 G HA2 0.352 4.312 3.960 -0.000 0.000 0.680 141 G HA3 0.352 4.312 3.960 -0.000 0.000 0.680 141 G C 0.406 175.285 174.900 -0.035 0.000 1.341 141 G CA -0.267 44.804 45.100 -0.049 0.000 0.835 141 G HN 0.511 nan 8.290 nan 0.000 0.643 142 G N 0.240 109.017 108.800 -0.039 0.000 2.253 142 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.251 142 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.251 142 G C 0.388 175.276 174.900 -0.019 0.000 0.998 142 G CA 1.201 46.284 45.100 -0.029 0.000 0.621 142 G HN 1.401 nan 8.290 nan 0.000 0.524 143 E N 1.276 121.469 120.200 -0.012 0.000 2.398 143 E HA 0.488 4.838 4.350 -0.000 0.000 0.263 143 E C 0.294 176.904 176.600 0.017 0.000 1.046 143 E CA 0.661 57.068 56.400 0.011 0.000 0.908 143 E CB 0.550 30.265 29.700 0.025 0.000 0.963 143 E HN 0.152 nan 8.360 nan 0.000 0.431 144 T N 2.103 116.681 114.554 0.041 0.000 2.744 144 T HA 0.362 4.712 4.350 -0.000 0.000 0.291 144 T C -0.554 174.265 174.700 0.199 0.000 0.957 144 T CA -0.619 61.527 62.100 0.075 0.000 1.002 144 T CB 0.465 69.327 68.868 -0.011 0.000 0.919 144 T HN 0.096 nan 8.240 nan 0.000 0.468 145 V N 5.229 125.260 119.914 0.196 0.000 2.459 145 V HA 0.470 4.590 4.120 -0.000 0.000 0.295 145 V C -0.073 176.186 176.094 0.275 0.000 1.029 145 V CA -0.941 61.491 62.300 0.219 0.000 0.874 145 V CB 1.855 33.734 31.823 0.095 0.000 0.985 145 V HN 0.709 nan 8.190 nan 0.000 0.438 146 L N 5.139 126.525 121.223 0.272 0.000 2.317 146 L HA 0.769 5.109 4.340 -0.000 0.000 0.281 146 L C -0.946 176.137 176.870 0.356 0.000 1.024 146 L CA -0.492 54.458 54.840 0.183 0.000 0.810 146 L CB 1.893 43.820 42.059 -0.221 0.000 1.240 146 L HN 0.531 nan 8.230 nan 0.000 0.427 147 V N 4.472 124.573 119.914 0.311 0.000 2.577 147 V HA 0.480 4.600 4.120 -0.000 0.000 0.303 147 V C -0.039 176.188 176.094 0.221 0.000 1.042 147 V CA -0.302 62.176 62.300 0.296 0.000 0.872 147 V CB 2.353 34.275 31.823 0.164 0.000 0.998 147 V HN 0.953 nan 8.190 nan 0.000 0.423 148 S N 5.305 121.129 115.700 0.207 0.000 2.693 148 S HA 0.749 5.219 4.470 -0.000 0.000 0.276 148 S C 0.849 175.385 174.600 -0.106 0.000 1.192 148 S CA -0.058 58.088 58.200 -0.090 0.000 0.994 148 S CB 1.492 64.498 63.200 -0.324 0.000 1.012 148 S HN 2.568 nan 8.310 nan 0.000 0.550 149 A N -0.518 122.181 122.820 -0.202 0.000 2.596 149 A HA -0.113 4.207 4.320 -0.000 0.000 0.300 149 A C 1.501 179.046 177.584 -0.064 0.000 1.495 149 A CA 0.867 52.836 52.037 -0.114 0.000 0.769 149 A CB -2.152 16.790 19.000 -0.096 0.000 1.047 149 A HN 1.886 nan 8.150 nan 0.000 0.436 150 A N -0.785 121.986 122.820 -0.081 0.000 2.067 150 A HA 0.295 4.615 4.320 -0.000 0.000 0.219 150 A C 2.110 179.631 177.584 -0.105 0.000 1.158 150 A CA 1.867 53.863 52.037 -0.068 0.000 0.661 150 A CB -0.393 18.517 19.000 -0.149 0.000 0.801 150 A HN 2.172 nan 8.150 nan 0.000 0.452 151 A N -0.646 122.108 122.820 -0.109 0.000 2.345 151 A HA 0.521 4.840 4.320 -0.000 0.000 0.225 151 A C 1.252 178.814 177.584 -0.036 0.000 1.243 151 A CA 0.563 52.563 52.037 -0.062 0.000 0.875 151 A CB -0.627 18.319 19.000 -0.089 0.000 0.929 151 A HN 0.606 nan 8.150 nan 0.000 0.502 152 G N -2.096 106.690 108.800 -0.023 0.000 2.525 152 G HA2 0.441 4.401 3.960 -0.000 0.000 0.287 152 G HA3 0.441 4.401 3.960 -0.000 0.000 0.287 152 G C 1.179 176.102 174.900 0.037 0.000 1.350 152 G CA 0.121 45.218 45.100 -0.005 0.000 1.039 152 G HN 0.454 nan 8.290 nan 0.000 0.513 153 A N -1.237 121.614 122.820 0.051 0.000 1.858 153 A HA -0.016 4.304 4.320 -0.000 0.000 0.216 153 A C 2.530 180.161 177.584 0.078 0.000 1.190 153 A CA 2.203 54.286 52.037 0.077 0.000 0.617 153 A CB -0.840 18.211 19.000 0.086 0.000 0.827 153 A HN 0.503 nan 8.150 nan 0.000 0.443 154 V N -0.208 119.749 119.914 0.072 0.000 2.283 154 V HA -0.120 4.000 4.120 -0.000 0.000 0.243 154 V C 2.857 178.921 176.094 -0.051 0.000 1.039 154 V CA 1.933 64.261 62.300 0.048 0.000 1.016 154 V CB -1.504 30.393 31.823 0.123 0.000 0.650 154 V HN 0.616 nan 8.190 nan 0.000 0.449 155 G N -0.515 108.267 108.800 -0.031 0.000 2.440 155 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.218 155 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.218 155 G C 1.850 176.796 174.900 0.077 0.000 1.154 155 G CA 1.257 46.333 45.100 -0.040 0.000 0.767 155 G HN 0.501 nan 8.290 nan 0.000 0.552 156 S N -0.095 115.672 115.700 0.112 0.000 2.370 156 S HA -0.117 4.353 4.470 -0.000 0.000 0.226 156 S C 2.512 177.214 174.600 0.170 0.000 1.033 156 S CA 1.246 59.571 58.200 0.209 0.000 1.011 156 S CB -0.218 63.112 63.200 0.218 0.000 0.852 156 S HN 0.210 nan 8.310 nan 0.000 0.457 157 V N 1.293 121.258 119.914 0.084 0.000 2.307 157 V HA -0.115 4.005 4.120 -0.000 0.000 0.245 157 V C 2.313 178.372 176.094 -0.059 0.000 1.045 157 V CA 1.215 63.540 62.300 0.041 0.000 1.024 157 V CB -0.835 31.022 31.823 0.057 0.000 0.651 157 V HN 0.314 nan 8.190 nan 0.000 0.449 158 V N 1.269 121.086 119.914 -0.161 0.000 2.231 158 V HA -0.295 3.825 4.120 -0.000 0.000 0.250 158 V C 2.691 178.637 176.094 -0.247 0.000 1.058 158 V CA 2.584 64.699 62.300 -0.309 0.000 1.022 158 V CB -1.577 29.866 31.823 -0.633 0.000 0.640 158 V HN 0.613 nan 8.190 nan 0.000 0.445 159 G N -1.570 107.113 108.800 -0.196 0.000 2.440 159 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.218 159 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.218 159 G C 1.506 176.110 174.900 -0.493 0.000 1.154 159 G CA 0.947 45.712 45.100 -0.559 0.000 0.767 159 G HN 0.583 nan 8.290 nan 0.000 0.552 160 Q N -0.367 119.289 119.800 -0.239 0.000 2.123 160 Q HA 0.087 4.427 4.340 -0.000 0.000 0.199 160 Q C 2.645 178.482 176.000 -0.271 0.000 0.966 160 Q CA 0.695 56.379 55.803 -0.199 0.000 0.845 160 Q CB -0.118 28.582 28.738 -0.063 0.000 0.907 160 Q HN 0.527 nan 8.270 nan 0.000 0.439 161 I N 0.643 121.049 120.570 -0.274 0.000 2.226 161 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 161 I C 2.408 178.300 176.117 -0.374 0.000 1.100 161 I CA 0.872 61.936 61.300 -0.394 0.000 1.374 161 I CB -0.407 37.405 38.000 -0.313 0.000 1.057 161 I HN 0.146 nan 8.210 nan 0.000 0.413 162 A N 0.658 123.296 122.820 -0.304 0.000 1.933 162 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 162 A C 2.290 179.720 177.584 -0.257 0.000 1.175 162 A CA 1.482 53.363 52.037 -0.259 0.000 0.628 162 A CB -0.297 18.561 19.000 -0.237 0.000 0.814 162 A HN 0.184 nan 8.150 nan 0.000 0.444 163 K N -0.185 120.042 120.400 -0.289 0.000 2.057 163 K HA -0.089 4.231 4.320 -0.000 0.000 0.206 163 K C 1.893 178.353 176.600 -0.234 0.000 1.050 163 K CA 1.557 57.697 56.287 -0.246 0.000 0.935 163 K CB -0.779 31.574 32.500 -0.246 0.000 0.715 163 K HN 0.655 nan 8.250 nan 0.000 0.439 164 L N -0.773 120.269 121.223 -0.302 0.000 2.291 164 L HA 0.082 4.421 4.340 -0.000 0.000 0.214 164 L C 1.426 178.115 176.870 -0.300 0.000 1.120 164 L CA 1.493 56.134 54.840 -0.331 0.000 0.799 164 L CB -0.267 41.486 42.059 -0.510 0.000 0.925 164 L HN -0.203 nan 8.230 nan 0.000 0.446 165 K N 0.962 121.187 120.400 -0.292 0.000 2.444 165 K HA 0.316 4.636 4.320 -0.000 0.000 0.193 165 K C 1.227 177.737 176.600 -0.150 0.000 1.024 165 K CA 0.671 56.827 56.287 -0.219 0.000 1.077 165 K CB 0.069 32.432 32.500 -0.227 0.000 0.833 165 K HN 0.581 nan 8.250 nan 0.000 0.517 166 G N 1.343 110.056 108.800 -0.146 0.000 2.132 166 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.228 166 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.228 166 G C 0.248 175.092 174.900 -0.093 0.000 1.000 166 G CA -0.021 45.015 45.100 -0.107 0.000 0.693 166 G HN 0.266 nan 8.290 nan 0.000 0.515 167 C N -0.050 119.184 119.300 -0.110 0.000 2.335 167 C HA 0.754 5.214 4.460 -0.000 0.000 0.363 167 C C 0.831 175.767 174.990 -0.089 0.000 1.198 167 C CA -0.863 58.102 59.018 -0.087 0.000 2.279 167 C CB 1.598 29.286 27.740 -0.087 0.000 2.334 167 C HN 0.589 nan 8.230 nan 0.000 0.559 168 K N 1.290 121.656 120.400 -0.055 0.000 2.201 168 K HA 0.586 4.906 4.320 -0.000 0.000 0.278 168 K C -0.695 175.887 176.600 -0.029 0.000 1.027 168 K CA -0.205 56.056 56.287 -0.043 0.000 0.909 168 K CB 0.759 33.248 32.500 -0.018 0.000 1.062 168 K HN 0.695 nan 8.250 nan 0.000 0.465 169 V N 1.376 121.247 119.914 -0.071 0.000 2.604 169 V HA 0.652 4.772 4.120 -0.000 0.000 0.305 169 V C -0.876 175.260 176.094 0.071 0.000 1.043 169 V CA -0.810 61.433 62.300 -0.095 0.000 0.888 169 V CB 1.730 33.287 31.823 -0.443 0.000 0.995 169 V HN 0.437 nan 8.190 nan 0.000 0.429 170 V N 3.984 124.030 119.914 0.219 0.000 2.487 170 V HA 0.881 5.001 4.120 -0.000 0.000 0.298 170 V C 0.728 177.043 176.094 0.368 0.000 1.028 170 V CA 0.229 62.737 62.300 0.348 0.000 0.860 170 V CB 1.617 33.714 31.823 0.456 0.000 0.991 170 V HN 1.297 nan 8.190 nan 0.000 0.427 171 G N 2.668 111.685 108.800 0.362 0.000 2.452 171 G HA2 0.745 4.705 3.960 -0.000 0.000 0.324 171 G HA3 0.745 4.705 3.960 -0.000 0.000 0.324 171 G C -0.773 173.977 174.900 -0.250 0.000 1.214 171 G CA -0.450 44.735 45.100 0.141 0.000 0.947 171 G HN 1.082 nan 8.290 nan 0.000 0.478 172 A N 0.460 123.097 122.820 -0.305 0.000 2.331 172 A HA 0.961 5.281 4.320 -0.000 0.000 0.320 172 A C 0.106 177.572 177.584 -0.196 0.000 1.138 172 A CA 0.011 51.741 52.037 -0.513 0.000 0.790 172 A CB 1.374 20.155 19.000 -0.366 0.000 1.206 172 A HN 1.978 nan 8.150 nan 0.000 0.470 173 A N 0.954 123.725 122.820 -0.082 0.000 2.564 173 A HA 0.761 5.081 4.320 -0.000 0.000 0.288 173 A C 0.504 178.079 177.584 -0.016 0.000 1.164 173 A CA -0.085 51.965 52.037 0.021 0.000 0.712 173 A CB 0.807 19.745 19.000 -0.103 0.000 1.303 173 A HN 1.684 nan 8.150 nan 0.000 0.418 174 G N -0.187 108.559 108.800 -0.089 0.000 3.371 174 G HA2 0.456 4.416 3.960 -0.000 0.000 0.248 174 G HA3 0.456 4.416 3.960 -0.000 0.000 0.248 174 G C 0.271 175.012 174.900 -0.264 0.000 1.161 174 G CA 0.897 45.768 45.100 -0.383 0.000 0.796 174 G HN 1.702 nan 8.290 nan 0.000 0.539 175 S N -1.531 114.064 115.700 -0.175 0.000 2.547 175 S HA 0.324 4.794 4.470 -0.000 0.000 0.270 175 S C -0.209 174.335 174.600 -0.092 0.000 1.150 175 S CA -0.577 57.546 58.200 -0.128 0.000 0.850 175 S CB 1.770 64.903 63.200 -0.111 0.000 1.118 175 S HN -0.134 nan 8.310 nan 0.000 0.461 176 D N 1.431 121.789 120.400 -0.069 0.000 2.144 176 D HA -0.097 4.543 4.640 -0.000 0.000 0.199 176 D C 1.617 177.893 176.300 -0.040 0.000 0.984 176 D CA 1.623 55.596 54.000 -0.044 0.000 0.834 176 D CB -0.164 40.617 40.800 -0.032 0.000 0.955 176 D HN 0.831 nan 8.370 nan 0.000 0.465 177 E N 0.950 121.122 120.200 -0.048 0.000 2.085 177 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 177 E C 1.710 178.286 176.600 -0.039 0.000 0.994 177 E CA 1.106 57.479 56.400 -0.045 0.000 0.801 177 E CB 0.140 29.803 29.700 -0.061 0.000 0.743 177 E HN 0.188 nan 8.360 nan 0.000 0.453 178 K N 0.010 120.372 120.400 -0.064 0.000 2.057 178 K HA -0.130 4.190 4.320 -0.000 0.000 0.207 178 K C 2.157 178.732 176.600 -0.042 0.000 1.049 178 K CA 1.074 57.325 56.287 -0.059 0.000 0.931 178 K CB -0.050 32.390 32.500 -0.100 0.000 0.714 178 K HN 0.194 nan 8.250 nan 0.000 0.440 179 I N 1.363 121.896 120.570 -0.062 0.000 2.179 179 I HA -0.225 3.945 4.170 -0.000 0.000 0.242 179 I C 2.467 178.557 176.117 -0.046 0.000 1.088 179 I CA 1.330 62.591 61.300 -0.066 0.000 1.357 179 I CB -1.555 36.426 38.000 -0.032 0.000 1.051 179 I HN 0.088 nan 8.210 nan 0.000 0.409 180 A N -0.228 122.582 122.820 -0.017 0.000 1.930 180 A HA -0.266 4.053 4.320 -0.000 0.000 0.217 180 A C 2.394 179.973 177.584 -0.009 0.000 1.175 180 A CA 1.386 53.418 52.037 -0.010 0.000 0.627 180 A CB -1.103 17.897 19.000 -0.001 0.000 0.815 180 A HN 0.477 nan 8.150 nan 0.000 0.443 181 Y N 0.562 120.796 120.300 -0.111 0.000 2.181 181 Y HA -0.156 4.394 4.550 -0.000 0.000 0.288 181 Y C 1.915 177.738 175.900 -0.128 0.000 1.146 181 Y CA 1.810 59.836 58.100 -0.123 0.000 1.164 181 Y CB -0.297 38.071 38.460 -0.154 0.000 0.982 181 Y HN 0.216 nan 8.280 nan 0.000 0.515 182 L N 0.090 121.178 121.223 -0.226 0.000 2.046 182 L HA -0.255 4.085 4.340 -0.000 0.000 0.208 182 L C 2.428 179.180 176.870 -0.197 0.000 1.077 182 L CA 1.849 56.428 54.840 -0.437 0.000 0.747 182 L CB -0.541 41.121 42.059 -0.662 0.000 0.896 182 L HN 0.142 nan 8.230 nan 0.000 0.432 183 K N -0.467 119.869 120.400 -0.107 0.000 2.097 183 K HA -0.244 4.076 4.320 -0.000 0.000 0.206 183 K C 2.163 178.729 176.600 -0.056 0.000 1.049 183 K CA 1.276 57.552 56.287 -0.019 0.000 0.933 183 K CB -0.103 32.391 32.500 -0.010 0.000 0.717 183 K HN 0.101 nan 8.250 nan 0.000 0.442 184 Q N 1.322 121.041 119.800 -0.134 0.000 2.167 184 Q HA -0.095 4.245 4.340 -0.000 0.000 0.202 184 Q C 1.651 177.540 176.000 -0.184 0.000 0.970 184 Q CA 1.270 56.982 55.803 -0.152 0.000 0.855 184 Q CB -0.026 28.612 28.738 -0.167 0.000 0.911 184 Q HN 0.560 nan 8.270 nan 0.000 0.438 185 I N -5.217 115.196 120.570 -0.261 0.000 3.793 185 I HA 0.468 4.638 4.170 -0.000 0.000 0.315 185 I C 1.012 177.107 176.117 -0.037 0.000 1.275 185 I CA 0.644 61.830 61.300 -0.191 0.000 1.214 185 I CB 0.327 38.136 38.000 -0.317 0.000 1.018 185 I HN 0.173 nan 8.210 nan 0.000 0.439 186 G N 0.835 109.644 108.800 0.016 0.000 2.205 186 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.180 186 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.180 186 G C -0.005 174.909 174.900 0.024 0.000 1.004 186 G CA -0.632 44.467 45.100 -0.000 0.000 0.670 186 G HN 0.301 nan 8.290 nan 0.000 0.496 187 F N 2.228 122.127 119.950 -0.084 0.000 2.608 187 F HA 0.175 4.702 4.527 -0.000 0.000 0.380 187 F C 1.678 177.465 175.800 -0.022 0.000 1.083 187 F CA 0.545 58.518 58.000 -0.046 0.000 1.266 187 F CB 0.619 39.595 39.000 -0.040 0.000 1.076 187 F HN 0.055 nan 8.300 nan 0.000 0.574 188 D N 2.325 122.785 120.400 0.100 0.000 2.149 188 D HA 0.017 4.657 4.640 -0.000 0.000 0.201 188 D C 0.508 176.882 176.300 0.124 0.000 0.972 188 D CA 1.063 55.109 54.000 0.077 0.000 0.835 188 D CB 0.251 41.073 40.800 0.037 0.000 0.966 188 D HN 0.447 nan 8.370 nan 0.000 0.476 189 A N -0.173 122.763 122.820 0.193 0.000 2.539 189 A HA 0.709 5.029 4.320 -0.000 0.000 0.296 189 A C -1.532 176.204 177.584 0.253 0.000 1.073 189 A CA -0.259 51.904 52.037 0.210 0.000 0.700 189 A CB 2.293 21.424 19.000 0.219 0.000 1.296 189 A HN 0.095 nan 8.150 nan 0.000 0.405 190 A N 0.574 123.514 122.820 0.201 0.000 2.547 190 A HA 0.850 5.170 4.320 -0.000 0.000 0.297 190 A C -1.080 176.605 177.584 0.169 0.000 1.056 190 A CA -0.399 51.696 52.037 0.097 0.000 0.688 190 A CB 0.756 19.726 19.000 -0.050 0.000 1.282 190 A HN 2.073 nan 8.150 nan 0.000 0.400 191 F N 0.334 120.331 119.950 0.078 0.000 2.613 191 F HA 0.712 5.239 4.527 0.000 0.000 0.310 191 F C -0.553 175.293 175.800 0.077 0.000 1.085 191 F CA -1.266 56.777 58.000 0.070 0.000 0.945 191 F CB 1.543 40.596 39.000 0.087 0.000 1.298 191 F HN 0.401 nan 8.300 nan 0.000 0.455 192 N N 2.340 121.171 118.700 0.218 0.000 2.415 192 N HA 0.036 4.776 4.740 -0.000 0.000 0.250 192 N C 0.531 176.163 175.510 0.204 0.000 1.127 192 N CA -0.425 52.663 53.050 0.064 0.000 0.945 192 N CB 0.198 38.676 38.487 -0.015 0.000 1.196 192 N HN 0.856 nan 8.380 nan 0.000 0.499 193 Y N 2.958 123.402 120.300 0.241 0.000 2.403 193 Y HA 0.007 4.557 4.550 -0.000 0.000 0.291 193 Y C 1.334 177.364 175.900 0.216 0.000 1.143 193 Y CA 0.989 59.313 58.100 0.374 0.000 1.257 193 Y CB -0.015 38.705 38.460 0.435 0.000 0.984 193 Y HN 0.327 nan 8.280 nan 0.000 0.550 194 K N 0.210 120.397 120.400 -0.356 0.000 2.167 194 K HA -0.020 4.300 4.320 -0.000 0.000 0.203 194 K C 1.866 178.434 176.600 -0.053 0.000 1.052 194 K CA 1.614 57.771 56.287 -0.217 0.000 0.956 194 K CB -0.057 32.225 32.500 -0.363 0.000 0.735 194 K HN 0.583 nan 8.250 nan 0.000 0.451 195 T N -1.676 112.857 114.554 -0.035 0.000 2.990 195 T HA 0.096 4.446 4.350 -0.000 0.000 0.250 195 T C 0.852 175.565 174.700 0.021 0.000 1.041 195 T CA -0.319 61.775 62.100 -0.009 0.000 1.010 195 T CB -0.448 68.406 68.868 -0.024 0.000 1.003 195 T HN -0.035 nan 8.240 nan 0.000 0.499 196 V N 2.131 122.080 119.914 0.057 0.000 2.788 196 V HA 0.262 4.382 4.120 -0.000 0.000 0.307 196 V C 1.581 177.683 176.094 0.014 0.000 1.069 196 V CA -0.089 62.232 62.300 0.035 0.000 1.173 196 V CB -0.073 31.766 31.823 0.027 0.000 0.925 196 V HN 0.303 nan 8.190 nan 0.000 0.492 197 N N 2.714 121.409 118.700 -0.008 0.000 2.120 197 N HA -0.122 4.618 4.740 -0.000 0.000 0.188 197 N C 0.851 176.350 175.510 -0.018 0.000 1.024 197 N CA 1.641 54.684 53.050 -0.011 0.000 0.852 197 N CB 0.071 38.548 38.487 -0.018 0.000 1.003 197 N HN 0.972 nan 8.380 nan 0.000 0.424 198 S N -0.944 114.732 115.700 -0.040 0.000 2.594 198 S HA 0.327 4.797 4.470 -0.000 0.000 0.296 198 S C 0.442 174.985 174.600 -0.096 0.000 1.124 198 S CA -0.820 57.346 58.200 -0.055 0.000 1.011 198 S CB 0.880 64.043 63.200 -0.062 0.000 1.016 198 S HN 0.228 nan 8.310 nan 0.000 0.485 199 L N 5.081 126.254 121.223 -0.083 0.000 2.083 199 L HA 0.148 4.488 4.340 -0.000 0.000 0.209 199 L C 2.173 178.905 176.870 -0.231 0.000 1.083 199 L CA 2.282 57.040 54.840 -0.136 0.000 0.752 199 L CB -0.673 41.326 42.059 -0.101 0.000 0.899 199 L HN 0.943 nan 8.230 nan 0.000 0.433 200 E N -0.601 119.495 120.200 -0.173 0.000 2.072 200 E HA -0.244 4.106 4.350 -0.000 0.000 0.191 200 E C 1.999 178.508 176.600 -0.151 0.000 0.985 200 E CA 1.379 57.685 56.400 -0.156 0.000 0.801 200 E CB -0.061 29.573 29.700 -0.110 0.000 0.750 200 E HN 0.640 nan 8.360 nan 0.000 0.452 201 E N 0.035 120.148 120.200 -0.145 0.000 2.051 201 E HA -0.209 4.141 4.350 -0.000 0.000 0.192 201 E C 2.050 178.536 176.600 -0.190 0.000 0.991 201 E CA 0.969 57.289 56.400 -0.134 0.000 0.799 201 E CB -0.161 29.475 29.700 -0.107 0.000 0.748 201 E HN 0.354 nan 8.360 nan 0.000 0.449 202 A N 0.989 123.620 122.820 -0.316 0.000 1.940 202 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 202 A C 2.164 179.439 177.584 -0.515 0.000 1.176 202 A CA 1.129 52.842 52.037 -0.541 0.000 0.631 202 A CB -0.588 17.804 19.000 -1.014 0.000 0.814 202 A HN 0.144 nan 8.150 nan 0.000 0.446 203 L N -1.070 119.926 121.223 -0.379 0.000 2.056 203 L HA -0.132 4.208 4.340 -0.000 0.000 0.207 203 L C 2.678 179.602 176.870 0.090 0.000 1.078 203 L CA 1.328 56.139 54.840 -0.048 0.000 0.749 203 L CB -0.350 41.689 42.059 -0.033 0.000 0.901 203 L HN 0.255 nan 8.230 nan 0.000 0.433 204 K N 0.723 121.113 120.400 -0.017 0.000 2.062 204 K HA -0.187 4.133 4.320 -0.000 0.000 0.205 204 K C 2.076 178.655 176.600 -0.035 0.000 1.051 204 K CA 1.252 57.526 56.287 -0.022 0.000 0.941 204 K CB -0.029 32.444 32.500 -0.045 0.000 0.719 204 K HN 0.174 nan 8.250 nan 0.000 0.440 205 K N 0.276 120.645 120.400 -0.051 0.000 2.032 205 K HA -0.142 4.178 4.320 -0.000 0.000 0.209 205 K C 1.891 178.491 176.600 0.001 0.000 1.048 205 K CA 1.576 57.841 56.287 -0.038 0.000 0.927 205 K CB -0.134 32.330 32.500 -0.061 0.000 0.712 205 K HN 0.096 nan 8.250 nan 0.000 0.441 206 A N -0.125 122.721 122.820 0.045 0.000 2.014 206 A HA -0.018 4.302 4.320 -0.000 0.000 0.218 206 A C 1.035 178.665 177.584 0.077 0.000 1.163 206 A CA 1.238 53.353 52.037 0.130 0.000 0.652 206 A CB 0.006 19.183 19.000 0.294 0.000 0.808 206 A HN 0.258 nan 8.150 nan 0.000 0.449 207 S N -1.358 114.332 115.700 -0.017 0.000 2.609 207 S HA 0.479 4.949 4.470 -0.000 0.000 0.250 207 S C -2.545 171.925 174.600 -0.217 0.000 1.112 207 S CA -0.985 57.088 58.200 -0.212 0.000 1.102 207 S CB 1.247 64.082 63.200 -0.609 0.000 1.124 207 S HN 0.018 nan 8.310 nan 0.000 0.460 208 P HA -0.014 nan 4.420 nan 0.000 0.217 208 P C 0.841 178.071 177.300 -0.118 0.000 1.151 208 P CA 0.753 63.792 63.100 -0.102 0.000 0.828 208 P CB 0.178 31.837 31.700 -0.069 0.000 0.788 209 D N -1.104 119.212 120.400 -0.141 0.000 2.363 209 D HA 0.103 4.743 4.640 -0.000 0.000 0.220 209 D C 1.123 177.330 176.300 -0.154 0.000 0.994 209 D CA 1.006 54.933 54.000 -0.121 0.000 0.890 209 D CB -0.302 40.438 40.800 -0.100 0.000 0.906 209 D HN 0.093 nan 8.370 nan 0.000 0.530 210 G N -0.922 107.712 108.800 -0.277 0.000 2.660 210 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.215 210 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.215 210 G C -1.072 173.539 174.900 -0.482 0.000 1.345 210 G CA -0.433 44.484 45.100 -0.306 0.000 0.877 210 G HN 0.150 nan 8.290 nan 0.000 0.549 211 Y N 0.341 120.665 120.300 0.040 0.000 2.391 211 Y HA 0.531 5.081 4.550 -0.000 0.000 0.341 211 Y C 0.981 176.928 175.900 0.079 0.000 0.965 211 Y CA -0.300 57.840 58.100 0.066 0.000 1.067 211 Y CB 2.208 40.719 38.460 0.085 0.000 1.199 211 Y HN 0.545 nan 8.280 nan 0.000 0.450 212 D N 0.514 121.042 120.400 0.213 0.000 2.137 212 D HA -0.021 4.619 4.640 -0.000 0.000 0.202 212 D C -0.178 176.233 176.300 0.184 0.000 0.970 212 D CA 1.329 55.426 54.000 0.162 0.000 0.837 212 D CB 0.334 41.201 40.800 0.111 0.000 0.981 212 D HN 0.335 nan 8.370 nan 0.000 0.475 213 c N -0.247 118.484 118.600 0.219 0.000 2.698 213 c HA 0.478 5.048 4.570 -0.000 0.000 0.309 213 c C -1.783 172.487 174.090 0.300 0.000 1.186 213 c CA -0.934 55.525 56.329 0.216 0.000 1.474 213 c CB 0.484 43.089 42.510 0.157 0.000 2.020 213 c HN 0.302 nan 8.230 nan 0.000 0.474 214 Y N 4.495 124.871 120.300 0.126 0.000 2.334 214 Y HA 0.539 5.089 4.550 0.000 0.000 0.336 214 Y C -0.936 175.059 175.900 0.159 0.000 0.960 214 Y CA -1.498 56.673 58.100 0.119 0.000 1.164 214 Y CB 0.694 39.200 38.460 0.075 0.000 1.155 214 Y HN 0.681 nan 8.280 nan 0.000 0.478 215 F N 6.790 126.662 119.950 -0.129 0.000 2.423 215 F HA 0.217 4.744 4.527 -0.000 0.000 0.356 215 F C -0.052 175.407 175.800 -0.567 0.000 1.170 215 F CA -0.417 57.452 58.000 -0.219 0.000 1.163 215 F CB 0.099 39.083 39.000 -0.026 0.000 1.318 215 F HN 0.532 nan 8.300 nan 0.000 0.569 216 D N 4.614 124.555 120.400 -0.766 0.000 2.339 216 D HA 0.118 4.758 4.640 -0.000 0.000 0.241 216 D C 0.299 176.456 176.300 -0.237 0.000 1.183 216 D CA 0.042 53.581 54.000 -0.768 0.000 0.859 216 D CB 0.559 40.956 40.800 -0.672 0.000 1.067 216 D HN 0.452 nan 8.370 nan 0.000 0.484 217 N N 2.573 121.220 118.700 -0.089 0.000 2.254 217 N HA 0.000 4.740 4.740 -0.000 0.000 0.190 217 N C 1.330 176.755 175.510 -0.141 0.000 1.107 217 N CA 0.446 53.474 53.050 -0.035 0.000 0.869 217 N CB 1.073 39.582 38.487 0.036 0.000 0.983 217 N HN 0.454 nan 8.380 nan 0.000 0.487 218 V N -3.931 115.876 119.914 -0.178 0.000 3.359 218 V HA 0.481 4.601 4.120 -0.000 0.000 0.245 218 V C 1.286 177.290 176.094 -0.150 0.000 1.247 218 V CA 0.712 62.863 62.300 -0.249 0.000 1.145 218 V CB -0.169 31.398 31.823 -0.427 0.000 0.906 218 V HN 0.170 nan 8.190 nan 0.000 0.464 219 G N 0.937 109.727 108.800 -0.018 0.000 2.582 219 G HA2 0.157 4.117 3.960 -0.000 0.000 0.288 219 G HA3 0.157 4.117 3.960 -0.000 0.000 0.288 219 G C 1.233 176.181 174.900 0.079 0.000 1.247 219 G CA 0.903 46.037 45.100 0.058 0.000 0.972 219 G HN 2.322 nan 8.290 nan 0.000 0.557 220 G N -1.474 107.361 108.800 0.058 0.000 2.574 220 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.282 220 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.282 220 G C 0.779 175.732 174.900 0.089 0.000 1.257 220 G CA 1.482 46.618 45.100 0.059 0.000 0.956 220 G HN 1.737 nan 8.290 nan 0.000 0.560 221 E N -0.452 119.797 120.200 0.082 0.000 2.204 221 E HA 0.063 4.413 4.350 -0.000 0.000 0.195 221 E C 2.087 178.738 176.600 0.084 0.000 0.990 221 E CA 1.558 58.001 56.400 0.071 0.000 0.821 221 E CB -0.133 29.602 29.700 0.058 0.000 0.750 221 E HN 0.452 nan 8.360 nan 0.000 0.477 222 F N 0.724 120.659 119.950 -0.025 0.000 2.102 222 F HA -0.198 4.329 4.527 -0.000 0.000 0.298 222 F C 1.989 177.767 175.800 -0.037 0.000 1.105 222 F CA 0.974 58.947 58.000 -0.046 0.000 1.239 222 F CB -0.083 38.855 39.000 -0.103 0.000 0.991 222 F HN 0.095 nan 8.300 nan 0.000 0.474 223 L N 1.188 122.600 121.223 0.314 0.000 2.042 223 L HA -0.258 4.082 4.340 -0.000 0.000 0.210 223 L C 1.987 178.905 176.870 0.079 0.000 1.076 223 L CA 1.921 56.917 54.840 0.260 0.000 0.749 223 L CB -1.242 40.985 42.059 0.281 0.000 0.893 223 L HN 0.079 nan 8.230 nan 0.000 0.432 224 N N -0.580 118.150 118.700 0.050 0.000 2.061 224 N HA -0.179 4.561 4.740 -0.000 0.000 0.193 224 N C 1.730 177.212 175.510 -0.046 0.000 1.030 224 N CA 2.087 55.144 53.050 0.011 0.000 0.856 224 N CB -0.915 37.581 38.487 0.014 0.000 1.023 224 N HN 0.450 nan 8.380 nan 0.000 0.424 225 T N 0.892 115.378 114.554 -0.112 0.000 2.788 225 T HA -0.031 4.319 4.350 -0.000 0.000 0.268 225 T C 2.146 176.718 174.700 -0.212 0.000 1.044 225 T CA 0.742 62.734 62.100 -0.179 0.000 1.139 225 T CB -0.313 68.392 68.868 -0.272 0.000 0.867 225 T HN -0.003 nan 8.240 nan 0.000 0.454 226 V N 1.688 121.433 119.914 -0.283 0.000 2.515 226 V HA -0.091 4.029 4.120 -0.000 0.000 0.250 226 V C 2.444 178.459 176.094 -0.131 0.000 1.058 226 V CA 1.241 63.353 62.300 -0.313 0.000 1.064 226 V CB -0.751 30.727 31.823 -0.575 0.000 0.675 226 V HN 0.471 nan 8.190 nan 0.000 0.461 227 L N 0.965 122.155 121.223 -0.055 0.000 2.079 227 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 227 L C 2.687 179.561 176.870 0.008 0.000 1.081 227 L CA 1.861 56.706 54.840 0.008 0.000 0.752 227 L CB -0.891 41.186 42.059 0.030 0.000 0.896 227 L HN 0.576 nan 8.230 nan 0.000 0.433 228 S N -1.058 114.633 115.700 -0.015 0.000 2.442 228 S HA -0.235 4.235 4.470 -0.000 0.000 0.236 228 S C 1.852 176.453 174.600 0.001 0.000 1.007 228 S CA 1.030 59.223 58.200 -0.012 0.000 0.965 228 S CB -0.160 63.022 63.200 -0.030 0.000 0.773 228 S HN 0.366 nan 8.310 nan 0.000 0.504 229 Q N -0.136 119.676 119.800 0.020 0.000 2.384 229 Q HA 0.358 4.698 4.340 -0.000 0.000 0.207 229 Q C 0.156 176.253 176.000 0.162 0.000 0.904 229 Q CA 0.100 55.960 55.803 0.094 0.000 0.933 229 Q CB 0.075 28.904 28.738 0.151 0.000 1.077 229 Q HN 0.435 nan 8.270 nan 0.000 0.522 230 M N 1.175 120.847 119.600 0.119 0.000 2.248 230 M HA 0.082 4.561 4.480 -0.000 0.000 0.337 230 M C 0.128 176.482 176.300 0.091 0.000 1.121 230 M CA 0.437 55.821 55.300 0.141 0.000 1.155 230 M CB 0.329 32.993 32.600 0.108 0.000 1.514 230 M HN -0.045 nan 8.290 nan 0.000 0.452 231 K N 0.985 121.446 120.400 0.101 0.000 2.219 231 K HA 0.090 4.410 4.320 -0.000 0.000 0.258 231 K C -0.594 176.031 176.600 0.042 0.000 1.008 231 K CA -0.570 55.755 56.287 0.064 0.000 0.928 231 K CB 0.388 32.936 32.500 0.081 0.000 0.983 231 K HN 0.466 nan 8.250 nan 0.000 0.484 232 D N 1.064 121.469 120.400 0.008 0.000 2.458 232 D HA -0.005 4.635 4.640 -0.000 0.000 0.243 232 D C -0.091 176.215 176.300 0.011 0.000 1.146 232 D CA 0.599 54.511 54.000 -0.146 0.000 0.877 232 D CB -0.091 40.599 40.800 -0.184 0.000 1.176 232 D HN 0.433 nan 8.370 nan 0.000 0.461 233 F N -1.117 118.866 119.950 0.055 0.000 2.988 233 F HA -0.182 4.345 4.527 0.000 0.000 0.287 233 F C 1.331 177.167 175.800 0.059 0.000 0.781 233 F CA 0.507 58.538 58.000 0.052 0.000 1.221 233 F CB -1.971 37.053 39.000 0.041 0.000 1.392 233 F HN 0.384 nan 8.300 nan 0.000 0.425 234 G N 0.425 109.321 108.800 0.160 0.000 2.636 234 G HA2 0.416 4.376 3.960 -0.000 0.000 0.246 234 G HA3 0.416 4.376 3.960 -0.000 0.000 0.246 234 G C -0.343 174.642 174.900 0.141 0.000 1.216 234 G CA -0.415 44.776 45.100 0.151 0.000 0.854 234 G HN 0.208 nan 8.290 nan 0.000 0.572 235 K N -0.357 120.127 120.400 0.140 0.000 2.270 235 K HA 0.582 4.902 4.320 -0.000 0.000 0.255 235 K C -1.085 175.593 176.600 0.130 0.000 0.936 235 K CA -0.618 55.741 56.287 0.119 0.000 0.809 235 K CB 1.298 33.856 32.500 0.096 0.000 1.131 235 K HN 0.207 nan 8.250 nan 0.000 0.427 236 I N 3.381 124.016 120.570 0.107 0.000 2.382 236 I HA 0.400 4.570 4.170 -0.000 0.000 0.286 236 I C -0.603 175.519 176.117 0.009 0.000 1.002 236 I CA -0.417 60.936 61.300 0.089 0.000 1.135 236 I CB 1.905 39.987 38.000 0.138 0.000 1.288 236 I HN 0.709 nan 8.210 nan 0.000 0.448 237 A N 7.642 130.410 122.820 -0.088 0.000 2.316 237 A HA 0.577 4.897 4.320 -0.000 0.000 0.311 237 A C -0.040 177.447 177.584 -0.161 0.000 1.339 237 A CA -0.421 51.548 52.037 -0.114 0.000 0.960 237 A CB -0.132 18.689 19.000 -0.297 0.000 1.152 237 A HN 0.573 nan 8.150 nan 0.000 0.547 238 I N 3.698 124.256 120.570 -0.021 0.000 2.278 238 I HA 0.025 4.195 4.170 -0.000 0.000 0.296 238 I C 1.165 177.142 176.117 -0.233 0.000 1.121 238 I CA 0.129 61.368 61.300 -0.101 0.000 1.267 238 I CB 0.235 38.216 38.000 -0.031 0.000 1.447 238 I HN 0.866 nan 8.210 nan 0.000 0.509 239 C N 4.993 124.083 119.300 -0.349 0.000 2.541 239 C HA 0.470 4.930 4.460 -0.000 0.000 0.284 239 C C 1.155 175.983 174.990 -0.270 0.000 1.341 239 C CA 0.761 59.436 59.018 -0.570 0.000 1.732 239 C CB -0.028 27.519 27.740 -0.323 0.000 2.126 239 C HN 0.820 nan 8.230 nan 0.000 0.505 240 G N -1.529 107.208 108.800 -0.106 0.000 2.687 240 G HA2 0.602 4.562 3.960 -0.000 0.000 0.291 240 G HA3 0.602 4.562 3.960 -0.000 0.000 0.291 240 G C -1.141 173.748 174.900 -0.018 0.000 1.420 240 G CA 0.314 45.435 45.100 0.036 0.000 0.796 240 G HN 0.953 nan 8.290 nan 0.000 0.485 241 A N -0.097 122.694 122.820 -0.049 0.000 3.106 241 A HA 0.440 4.760 4.320 -0.000 0.000 0.227 241 A C 1.045 178.186 177.584 -0.739 0.000 0.920 241 A CA -0.198 51.724 52.037 -0.192 0.000 1.088 241 A CB -0.290 18.740 19.000 0.049 0.000 1.233 241 A HN 0.869 nan 8.150 nan 0.000 0.503 242 I N 0.507 120.501 120.570 -0.960 0.000 2.399 242 I HA -0.252 3.918 4.170 -0.000 0.000 0.254 242 I C 2.364 178.108 176.117 -0.622 0.000 1.146 242 I CA 2.135 62.701 61.300 -1.223 0.000 1.412 242 I CB 0.273 37.921 38.000 -0.586 0.000 1.076 242 I HN 0.565 nan 8.210 nan 0.000 0.432 243 S N -0.271 115.205 115.700 -0.374 0.000 2.547 243 S HA -0.071 4.399 4.470 -0.000 0.000 0.235 243 S C 1.446 175.983 174.600 -0.105 0.000 0.980 243 S CA 0.807 58.895 58.200 -0.187 0.000 0.941 243 S CB -0.419 62.703 63.200 -0.129 0.000 0.763 243 S HN 0.474 nan 8.310 nan 0.000 0.532 244 V N -3.929 115.917 119.914 -0.112 0.000 3.477 244 V HA 0.414 4.534 4.120 -0.000 0.000 0.297 244 V C 1.406 177.601 176.094 0.168 0.000 1.433 244 V CA -0.447 61.873 62.300 0.033 0.000 1.052 244 V CB -1.199 30.661 31.823 0.061 0.000 0.895 244 V HN 0.255 nan 8.190 nan 0.000 0.438 245 Y N 2.052 122.362 120.300 0.017 0.000 2.333 245 Y HA 0.037 4.587 4.550 -0.000 0.000 0.290 245 Y C 2.153 178.075 175.900 0.035 0.000 1.144 245 Y CA 1.085 59.205 58.100 0.032 0.000 1.228 245 Y CB -0.830 37.648 38.460 0.031 0.000 0.985 245 Y HN 0.424 nan 8.280 nan 0.000 0.542 246 N N 0.387 119.187 118.700 0.168 0.000 2.412 246 N HA -0.024 4.716 4.740 -0.000 0.000 0.184 246 N C 0.391 175.954 175.510 0.088 0.000 1.101 246 N CA 0.396 53.507 53.050 0.103 0.000 0.881 246 N CB 0.043 38.561 38.487 0.051 0.000 0.969 246 N HN 0.517 nan 8.380 nan 0.000 0.459 247 R N -0.779 119.777 120.500 0.092 0.000 2.635 247 R HA 0.350 4.689 4.340 -0.000 0.000 0.393 247 R C 0.439 176.784 176.300 0.074 0.000 1.070 247 R CA -0.289 55.853 56.100 0.070 0.000 1.118 247 R CB -0.278 30.054 30.300 0.053 0.000 1.341 247 R HN -0.190 nan 8.270 nan 0.000 0.628 248 M N 0.477 120.129 119.600 0.087 0.000 2.279 248 M HA -0.065 4.415 4.480 -0.000 0.000 0.264 248 M C 0.346 176.678 176.300 0.053 0.000 1.062 248 M CA 1.500 56.848 55.300 0.080 0.000 1.099 248 M CB -0.355 32.292 32.600 0.077 0.000 1.394 248 M HN 0.313 nan 8.290 nan 0.000 0.426 249 D N -0.373 120.053 120.400 0.043 0.000 2.369 249 D HA 0.081 4.721 4.640 -0.000 0.000 0.211 249 D C 0.298 176.615 176.300 0.029 0.000 1.077 249 D CA 0.312 54.330 54.000 0.030 0.000 0.842 249 D CB 0.411 41.224 40.800 0.021 0.000 0.947 249 D HN 0.429 nan 8.370 nan 0.000 0.509 250 Q N 0.821 120.642 119.800 0.035 0.000 2.928 250 Q HA 0.310 4.650 4.340 -0.000 0.000 0.353 250 Q C -0.443 175.578 176.000 0.036 0.000 0.870 250 Q CA -0.174 55.648 55.803 0.032 0.000 0.963 250 Q CB 1.547 30.304 28.738 0.031 0.000 1.419 250 Q HN 0.051 nan 8.270 nan 0.000 0.396 251 L N 2.376 123.620 121.223 0.036 0.000 2.452 251 L HA 0.352 4.692 4.340 -0.000 0.000 0.267 251 L C -1.492 175.398 176.870 0.034 0.000 1.188 251 L CA -1.495 53.369 54.840 0.039 0.000 0.821 251 L CB 0.083 42.166 42.059 0.041 0.000 1.102 251 L HN 0.229 nan 8.230 nan 0.000 0.470 252 P HA 0.279 nan 4.420 nan 0.000 0.274 252 P C -2.544 174.775 177.300 0.031 0.000 1.256 252 P CA -1.238 61.881 63.100 0.032 0.000 0.795 252 P CB -0.506 31.215 31.700 0.035 0.000 1.038 253 P HA 0.096 nan 4.420 nan 0.000 0.266 253 P C 0.518 177.836 177.300 0.029 0.000 1.186 253 P CA 0.422 63.537 63.100 0.025 0.000 0.767 253 P CB -0.012 31.700 31.700 0.021 0.000 0.820 254 G N 2.134 110.951 108.800 0.028 0.000 2.537 254 G HA2 0.505 4.465 3.960 -0.000 0.000 0.297 254 G HA3 0.505 4.465 3.960 -0.000 0.000 0.297 254 G C -2.495 172.424 174.900 0.031 0.000 1.310 254 G CA -1.189 43.930 45.100 0.032 0.000 1.027 254 G HN 0.323 nan 8.290 nan 0.000 0.505 255 P HA 0.188 nan 4.420 nan 0.000 0.270 255 P C -0.188 177.129 177.300 0.028 0.000 1.223 255 P CA -0.219 62.903 63.100 0.036 0.000 0.785 255 P CB 0.766 32.492 31.700 0.044 0.000 0.923 256 S N 1.749 117.466 115.700 0.028 0.000 2.448 256 S HA 0.244 4.714 4.470 -0.000 0.000 0.279 256 S C -1.537 173.078 174.600 0.024 0.000 1.195 256 S CA -1.458 56.758 58.200 0.027 0.000 1.051 256 S CB -0.155 63.065 63.200 0.033 0.000 0.948 256 S HN 0.205 nan 8.310 nan 0.000 0.493 257 P HA -0.102 nan 4.420 nan 0.000 0.216 257 P C 1.139 178.423 177.300 -0.027 0.000 1.150 257 P CA 1.027 64.120 63.100 -0.011 0.000 0.837 257 P CB 0.164 31.850 31.700 -0.023 0.000 0.786 258 E N -0.315 119.889 120.200 0.007 0.000 2.049 258 E HA -0.171 4.179 4.350 -0.000 0.000 0.198 258 E C 2.099 178.797 176.600 0.164 0.000 1.007 258 E CA 1.740 58.187 56.400 0.078 0.000 0.809 258 E CB -0.545 29.286 29.700 0.218 0.000 0.749 258 E HN 0.213 nan 8.360 nan 0.000 0.450 259 S N 0.711 116.482 115.700 0.119 0.000 2.356 259 S HA -0.151 4.319 4.470 -0.000 0.000 0.223 259 S C 2.082 176.716 174.600 0.057 0.000 1.032 259 S CA 0.962 59.218 58.200 0.094 0.000 1.005 259 S CB -0.225 63.007 63.200 0.054 0.000 0.867 259 S HN 0.200 nan 8.310 nan 0.000 0.449 260 I N 0.883 121.471 120.570 0.030 0.000 2.252 260 I HA -0.167 4.003 4.170 -0.000 0.000 0.245 260 I C 2.001 178.108 176.117 -0.017 0.000 1.102 260 I CA 1.180 62.487 61.300 0.011 0.000 1.385 260 I CB -0.347 37.661 38.000 0.013 0.000 1.064 260 I HN 0.235 nan 8.210 nan 0.000 0.414 261 I N -0.735 119.806 120.570 -0.049 0.000 2.206 261 I HA -0.272 3.898 4.170 -0.000 0.000 0.239 261 I C 2.416 178.485 176.117 -0.081 0.000 1.078 261 I CA 1.322 62.562 61.300 -0.101 0.000 1.367 261 I CB -0.560 37.325 38.000 -0.192 0.000 1.078 261 I HN 0.036 nan 8.210 nan 0.000 0.413 262 Y N 1.470 121.736 120.300 -0.055 0.000 2.193 262 Y HA -0.259 4.291 4.550 -0.000 0.000 0.285 262 Y C 2.269 178.095 175.900 -0.124 0.000 1.166 262 Y CA 1.496 59.554 58.100 -0.070 0.000 1.181 262 Y CB -0.490 37.939 38.460 -0.051 0.000 0.976 262 Y HN 0.125 nan 8.280 nan 0.000 0.520 263 K N -0.285 120.130 120.400 0.024 0.000 2.367 263 K HA 0.047 4.367 4.320 -0.000 0.000 0.194 263 K C -0.008 176.418 176.600 -0.291 0.000 1.027 263 K CA 0.257 56.468 56.287 -0.127 0.000 1.075 263 K CB 0.233 32.696 32.500 -0.062 0.000 0.845 263 K HN 0.252 nan 8.250 nan 0.000 0.529 264 Q N 1.075 120.754 119.800 -0.200 0.000 2.463 264 Q HA -0.182 4.158 4.340 -0.000 0.000 0.299 264 Q C -0.840 175.108 176.000 -0.086 0.000 1.353 264 Q CA 0.257 55.951 55.803 -0.182 0.000 0.828 264 Q CB -2.020 26.522 28.738 -0.326 0.000 1.157 264 Q HN 0.366 nan 8.270 nan 0.000 0.436 265 L N 0.421 121.627 121.223 -0.029 0.000 2.439 265 L HA 0.304 4.644 4.340 -0.000 0.000 0.269 265 L C 0.800 177.709 176.870 0.065 0.000 1.179 265 L CA 0.113 54.972 54.840 0.032 0.000 0.828 265 L CB 0.499 42.584 42.059 0.043 0.000 1.106 265 L HN 0.136 nan 8.230 nan 0.000 0.467 266 R N 3.220 123.774 120.500 0.089 0.000 2.310 266 R HA 0.589 4.929 4.340 -0.000 0.000 0.324 266 R C -1.020 175.329 176.300 0.082 0.000 0.955 266 R CA -0.384 55.769 56.100 0.088 0.000 0.830 266 R CB 1.397 31.757 30.300 0.100 0.000 1.154 266 R HN 0.489 nan 8.270 nan 0.000 0.458 267 I N 1.906 122.519 120.570 0.072 0.000 2.378 267 I HA 0.291 4.461 4.170 -0.000 0.000 0.291 267 I C -0.222 175.936 176.117 0.067 0.000 0.992 267 I CA -0.404 60.938 61.300 0.069 0.000 1.154 267 I CB 1.822 39.861 38.000 0.065 0.000 1.315 267 I HN 0.556 nan 8.210 nan 0.000 0.448 268 E N 4.610 124.855 120.200 0.075 0.000 2.263 268 E HA 0.537 4.887 4.350 -0.000 0.000 0.268 268 E C -0.638 176.046 176.600 0.140 0.000 0.884 268 E CA -0.662 55.796 56.400 0.097 0.000 0.766 268 E CB 1.958 31.720 29.700 0.103 0.000 1.196 268 E HN 0.736 nan 8.360 nan 0.000 0.416 269 G N 3.128 111.999 108.800 0.119 0.000 2.476 269 G HA2 0.519 4.479 3.960 -0.000 0.000 0.269 269 G HA3 0.519 4.479 3.960 -0.000 0.000 0.269 269 G C -0.792 174.244 174.900 0.227 0.000 1.195 269 G CA -0.365 44.800 45.100 0.107 0.000 0.843 269 G HN 0.448 nan 8.290 nan 0.000 0.545 270 F N -0.047 119.923 119.950 0.033 0.000 2.631 270 F HA 0.718 5.245 4.527 -0.000 0.000 0.308 270 F C -1.280 174.580 175.800 0.099 0.000 1.097 270 F CA -1.752 56.300 58.000 0.088 0.000 0.952 270 F CB 1.589 40.720 39.000 0.219 0.000 1.307 270 F HN 0.264 nan 8.300 nan 0.000 0.450 271 I N 3.628 124.306 120.570 0.179 0.000 2.436 271 I HA 0.195 4.365 4.170 -0.000 0.000 0.289 271 I C 0.987 177.264 176.117 0.265 0.000 1.010 271 I CA -0.811 60.541 61.300 0.086 0.000 1.098 271 I CB 1.813 39.863 38.000 0.084 0.000 1.266 271 I HN 0.887 nan 8.210 nan 0.000 0.434 272 V N 7.718 127.715 119.914 0.139 0.000 2.453 272 V HA -0.298 3.822 4.120 -0.000 0.000 0.252 272 V C 1.624 177.799 176.094 0.136 0.000 1.068 272 V CA 2.203 64.631 62.300 0.213 0.000 1.070 272 V CB -0.486 31.286 31.823 -0.085 0.000 0.664 272 V HN 0.739 nan 8.190 nan 0.000 0.461 273 Y N -0.031 120.388 120.300 0.199 0.000 2.578 273 Y HA 0.082 4.632 4.550 -0.000 0.000 0.297 273 Y C 2.442 178.335 175.900 -0.013 0.000 1.176 273 Y CA 0.855 59.010 58.100 0.092 0.000 1.315 273 Y CB -0.665 37.813 38.460 0.030 0.000 1.031 273 Y HN 0.205 nan 8.280 nan 0.000 0.524 274 R N 0.068 120.557 120.500 -0.018 0.000 2.105 274 R HA -0.136 4.204 4.340 -0.000 0.000 0.239 274 R C -0.198 175.780 176.300 -0.536 0.000 1.135 274 R CA 0.880 56.729 56.100 -0.418 0.000 0.967 274 R CB -0.067 29.670 30.300 -0.937 0.000 0.861 274 R HN 0.270 nan 8.270 nan 0.000 0.442 275 W N 2.186 123.340 121.300 -0.243 0.000 2.308 275 W HA 0.319 4.979 4.660 -0.000 0.000 0.311 275 W C -0.257 176.154 176.519 -0.180 0.000 1.088 275 W CA -0.475 56.624 57.345 -0.410 0.000 1.309 275 W CB 0.780 29.484 29.460 -1.261 0.000 1.229 275 W HN 0.205 nan 8.180 nan 0.000 0.427 276 Q N 0.754 120.595 119.800 0.069 0.000 2.587 276 Q HA 0.633 4.973 4.340 -0.000 0.000 0.293 276 Q C 0.482 176.537 176.000 0.092 0.000 1.083 276 Q CA -0.556 55.303 55.803 0.095 0.000 0.792 276 Q CB 2.594 31.372 28.738 0.067 0.000 1.484 276 Q HN 0.603 nan 8.270 nan 0.000 0.446 277 G N 1.179 110.032 108.800 0.088 0.000 2.531 277 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.274 277 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.274 277 G C 0.164 175.116 174.900 0.086 0.000 1.159 277 G CA 0.709 45.854 45.100 0.075 0.000 0.969 277 G HN 0.725 nan 8.290 nan 0.000 0.554 278 D N -0.175 120.272 120.400 0.078 0.000 2.144 278 D HA 0.056 4.696 4.640 -0.000 0.000 0.199 278 D C 2.671 179.035 176.300 0.107 0.000 0.984 278 D CA 1.675 55.721 54.000 0.077 0.000 0.834 278 D CB -0.187 40.652 40.800 0.064 0.000 0.955 278 D HN 0.367 nan 8.370 nan 0.000 0.465 279 V N 0.342 120.346 119.914 0.150 0.000 2.407 279 V HA -0.205 3.915 4.120 -0.000 0.000 0.248 279 V C 2.386 178.670 176.094 0.317 0.000 1.055 279 V CA 1.525 63.969 62.300 0.241 0.000 1.049 279 V CB -0.444 31.555 31.823 0.294 0.000 0.662 279 V HN 0.169 nan 8.190 nan 0.000 0.455 280 R N 0.044 120.703 120.500 0.264 0.000 2.075 280 R HA -0.187 4.153 4.340 -0.000 0.000 0.232 280 R C 2.395 178.766 176.300 0.119 0.000 1.126 280 R CA 1.889 58.154 56.100 0.275 0.000 0.963 280 R CB -0.170 30.261 30.300 0.218 0.000 0.858 280 R HN 0.633 nan 8.270 nan 0.000 0.435 281 E N 0.288 120.537 120.200 0.082 0.000 2.110 281 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 281 E C 1.933 178.512 176.600 -0.035 0.000 0.988 281 E CA 1.001 57.418 56.400 0.028 0.000 0.804 281 E CB 0.146 29.868 29.700 0.037 0.000 0.745 281 E HN 0.078 nan 8.360 nan 0.000 0.458 282 K N 0.295 120.678 120.400 -0.028 0.000 2.097 282 K HA -0.100 4.220 4.320 -0.000 0.000 0.205 282 K C 1.943 178.403 176.600 -0.233 0.000 1.050 282 K CA 1.046 57.284 56.287 -0.082 0.000 0.938 282 K CB -0.154 32.343 32.500 -0.006 0.000 0.718 282 K HN 0.155 nan 8.250 nan 0.000 0.442 283 A N 1.580 124.190 122.820 -0.351 0.000 1.908 283 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 283 A C 2.329 179.498 177.584 -0.692 0.000 1.181 283 A CA 1.236 52.688 52.037 -0.975 0.000 0.627 283 A CB -0.572 17.647 19.000 -1.301 0.000 0.818 283 A HN 0.294 nan 8.150 nan 0.000 0.445 284 L N -0.999 120.015 121.223 -0.349 0.000 2.017 284 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 284 L C 2.897 179.631 176.870 -0.227 0.000 1.073 284 L CA 1.202 55.917 54.840 -0.209 0.000 0.745 284 L CB -0.472 41.548 42.059 -0.065 0.000 0.894 284 L HN 0.320 nan 8.230 nan 0.000 0.432 285 R N 0.022 120.390 120.500 -0.220 0.000 2.096 285 R HA -0.155 4.185 4.340 -0.000 0.000 0.235 285 R C 1.774 177.858 176.300 -0.360 0.000 1.127 285 R CA 1.371 57.333 56.100 -0.229 0.000 0.968 285 R CB -0.869 29.328 30.300 -0.170 0.000 0.861 285 R HN 0.409 nan 8.270 nan 0.000 0.440 286 D N 0.801 120.901 120.400 -0.500 0.000 2.117 286 D HA -0.090 4.550 4.640 -0.000 0.000 0.197 286 D C 2.160 177.886 176.300 -0.955 0.000 0.987 286 D CA 0.831 54.288 54.000 -0.904 0.000 0.829 286 D CB -0.227 39.993 40.800 -0.967 0.000 0.961 286 D HN 0.124 nan 8.370 nan 0.000 0.460 287 L N 0.062 120.990 121.223 -0.492 0.000 2.017 287 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 287 L C 2.569 179.368 176.870 -0.119 0.000 1.073 287 L CA 0.924 55.681 54.840 -0.138 0.000 0.745 287 L CB -0.312 41.698 42.059 -0.083 0.000 0.894 287 L HN 0.054 nan 8.230 nan 0.000 0.432 288 M N -0.154 119.318 119.600 -0.213 0.000 2.086 288 M HA -0.270 4.210 4.480 -0.000 0.000 0.261 288 M C 2.420 178.611 176.300 -0.181 0.000 1.067 288 M CA 1.809 56.971 55.300 -0.231 0.000 1.116 288 M CB -0.105 32.313 32.600 -0.303 0.000 1.348 288 M HN 0.070 nan 8.290 nan 0.000 0.407 289 K N -0.359 119.899 120.400 -0.236 0.000 2.032 289 K HA -0.222 4.097 4.320 -0.000 0.000 0.209 289 K C 1.738 178.324 176.600 -0.022 0.000 1.048 289 K CA 1.971 58.146 56.287 -0.187 0.000 0.927 289 K CB -0.276 32.043 32.500 -0.303 0.000 0.712 289 K HN 0.491 nan 8.250 nan 0.000 0.441 290 W N 0.680 121.961 121.300 -0.031 0.000 2.402 290 W HA -0.092 4.568 4.660 0.000 0.000 0.286 290 W C 2.031 178.549 176.519 -0.003 0.000 1.221 290 W CA 0.282 57.618 57.345 -0.015 0.000 1.257 290 W CB -0.916 28.541 29.460 -0.006 0.000 1.120 290 W HN -0.045 nan 8.180 nan 0.000 0.551 291 V N 0.686 120.719 119.914 0.198 0.000 2.270 291 V HA -0.277 3.843 4.120 -0.000 0.000 0.245 291 V C 2.331 178.489 176.094 0.107 0.000 1.043 291 V CA 1.493 63.884 62.300 0.152 0.000 1.014 291 V CB -1.053 30.822 31.823 0.087 0.000 0.645 291 V HN 0.028 nan 8.190 nan 0.000 0.447 292 L N -0.319 120.926 121.223 0.036 0.000 2.191 292 L HA -0.173 4.167 4.340 -0.000 0.000 0.212 292 L C 2.388 179.280 176.870 0.038 0.000 1.103 292 L CA 1.484 56.331 54.840 0.012 0.000 0.769 292 L CB -0.543 41.489 42.059 -0.046 0.000 0.908 292 L HN 0.400 nan 8.230 nan 0.000 0.438 293 E N -0.303 119.939 120.200 0.070 0.000 2.427 293 E HA -0.016 4.334 4.350 -0.000 0.000 0.196 293 E C 1.467 178.106 176.600 0.064 0.000 1.028 293 E CA 0.501 56.946 56.400 0.076 0.000 0.864 293 E CB 0.132 29.907 29.700 0.124 0.000 0.813 293 E HN 0.546 nan 8.360 nan 0.000 0.514 294 G N 1.638 110.482 108.800 0.073 0.000 2.159 294 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.256 294 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.256 294 G C 0.855 175.776 174.900 0.035 0.000 0.977 294 G CA 0.678 45.807 45.100 0.047 0.000 0.652 294 G HN 0.237 nan 8.290 nan 0.000 0.531 295 K N -0.598 119.834 120.400 0.053 0.000 2.228 295 K HA 0.287 4.607 4.320 -0.000 0.000 0.202 295 K C 0.931 177.528 176.600 -0.006 0.000 1.051 295 K CA 0.729 57.011 56.287 -0.010 0.000 0.960 295 K CB 0.299 32.761 32.500 -0.062 0.000 0.743 295 K HN 0.498 nan 8.250 nan 0.000 0.458 296 I N 2.324 122.945 120.570 0.086 0.000 2.437 296 I HA 0.114 4.284 4.170 -0.000 0.000 0.279 296 I C -0.523 175.687 176.117 0.156 0.000 1.028 296 I CA -0.562 60.808 61.300 0.116 0.000 1.142 296 I CB 1.463 39.571 38.000 0.181 0.000 1.266 296 I HN 0.041 nan 8.210 nan 0.000 0.461 297 Q N 5.415 125.277 119.800 0.104 0.000 2.306 297 Q HA 0.407 4.747 4.340 -0.000 0.000 0.241 297 Q C -1.240 174.878 176.000 0.197 0.000 0.948 297 Q CA -0.386 55.459 55.803 0.071 0.000 0.886 297 Q CB 1.514 30.251 28.738 -0.001 0.000 1.227 297 Q HN 0.561 nan 8.270 nan 0.000 0.457 298 Y N -2.166 118.227 120.300 0.155 0.000 2.545 298 Y HA 0.625 5.175 4.550 -0.000 0.000 0.348 298 Y C -1.058 174.970 175.900 0.214 0.000 1.002 298 Y CA -1.163 57.038 58.100 0.168 0.000 1.039 298 Y CB 1.499 40.016 38.460 0.095 0.000 1.271 298 Y HN 0.603 nan 8.280 nan 0.000 0.467 299 H N 1.535 120.740 119.070 0.225 0.000 2.717 299 H HA 0.477 5.033 4.556 -0.000 0.000 0.366 299 H C -1.674 173.725 175.328 0.119 0.000 1.132 299 H CA -0.787 55.317 56.048 0.094 0.000 1.180 299 H CB 2.330 32.018 29.762 -0.123 0.000 1.678 299 H HN 1.034 nan 8.280 nan 0.000 0.537 300 E N 2.239 122.171 120.200 -0.447 0.000 2.199 300 E HA 0.086 4.436 4.350 -0.000 0.000 0.269 300 E C -1.147 175.245 176.600 -0.346 0.000 0.899 300 E CA -0.877 55.374 56.400 -0.248 0.000 0.772 300 E CB 2.135 31.751 29.700 -0.141 0.000 1.155 300 E HN 0.434 nan 8.360 nan 0.000 0.408 301 H N 2.333 121.305 119.070 -0.164 0.000 2.818 301 H HA 0.247 4.803 4.556 -0.000 0.000 0.269 301 H C -1.128 174.157 175.328 -0.071 0.000 1.277 301 H CA -0.385 55.614 56.048 -0.083 0.000 1.290 301 H CB 0.002 29.750 29.762 -0.023 0.000 1.479 301 H HN 0.112 nan 8.280 nan 0.000 0.507 302 V N 5.149 124.902 119.914 -0.269 0.000 2.432 302 V HA 0.192 4.312 4.120 -0.000 0.000 0.275 302 V C 0.466 176.439 176.094 -0.201 0.000 1.043 302 V CA -0.453 61.749 62.300 -0.164 0.000 0.925 302 V CB 1.375 33.143 31.823 -0.092 0.000 0.985 302 V HN 0.758 nan 8.190 nan 0.000 0.466 303 T N 5.774 120.258 114.554 -0.117 0.000 2.767 303 T HA 0.334 4.684 4.350 -0.000 0.000 0.284 303 T C -0.050 174.624 174.700 -0.043 0.000 0.973 303 T CA -0.736 61.307 62.100 -0.096 0.000 0.996 303 T CB 0.721 69.536 68.868 -0.089 0.000 0.927 303 T HN 0.409 nan 8.240 nan 0.000 0.456 304 K N 2.592 122.972 120.400 -0.033 0.000 2.276 304 K HA 0.577 4.897 4.320 -0.000 0.000 0.285 304 K C 0.543 177.151 176.600 0.013 0.000 1.062 304 K CA -0.141 56.145 56.287 -0.002 0.000 0.918 304 K CB 1.021 33.520 32.500 -0.002 0.000 1.055 304 K HN 1.043 nan 8.250 nan 0.000 0.477 305 G N 2.966 111.790 108.800 0.039 0.000 3.233 305 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.686 305 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.686 305 G C 0.079 175.060 174.900 0.136 0.000 1.153 305 G CA -0.760 44.391 45.100 0.085 0.000 0.853 305 G HN 0.449 nan 8.290 nan 0.000 0.582 306 F N 2.027 122.010 119.950 0.056 0.000 2.161 306 F HA -0.089 4.438 4.527 0.000 0.000 0.300 306 F C 2.483 178.480 175.800 0.328 0.000 1.089 306 F CA 2.613 60.693 58.000 0.133 0.000 1.282 306 F CB 0.146 39.208 39.000 0.104 0.000 1.010 306 F HN 0.716 nan 8.300 nan 0.000 0.485 307 E N -0.809 119.583 120.200 0.319 0.000 2.515 307 E HA -0.141 4.208 4.350 -0.000 0.000 0.201 307 E C 0.949 177.691 176.600 0.236 0.000 1.071 307 E CA 1.029 57.669 56.400 0.399 0.000 0.880 307 E CB -0.803 29.075 29.700 0.297 0.000 0.828 307 E HN 0.357 nan 8.360 nan 0.000 0.540 308 N N -0.155 118.564 118.700 0.032 0.000 2.230 308 N HA 0.152 4.892 4.740 -0.000 0.000 0.202 308 N C 0.851 176.187 175.510 -0.289 0.000 1.119 308 N CA 0.105 53.093 53.050 -0.104 0.000 0.851 308 N CB 0.148 38.601 38.487 -0.058 0.000 0.990 308 N HN 0.263 nan 8.380 nan 0.000 0.497 309 M N 1.281 120.604 119.600 -0.461 0.000 2.099 309 M HA -0.015 4.465 4.480 -0.000 0.000 0.262 309 M C -1.020 174.771 176.300 -0.848 0.000 1.067 309 M CA 1.843 56.710 55.300 -0.722 0.000 1.124 309 M CB -0.679 31.359 32.600 -0.937 0.000 1.353 309 M HN -0.117 nan 8.290 nan 0.000 0.410 310 P HA -0.108 nan 4.420 nan 0.000 0.215 310 P C 0.961 177.964 177.300 -0.494 0.000 1.153 310 P CA 2.085 64.599 63.100 -0.976 0.000 0.853 310 P CB -0.260 30.517 31.700 -1.538 0.000 0.788 311 A N -0.023 122.556 122.820 -0.402 0.000 1.933 311 A HA -0.094 4.226 4.320 -0.000 0.000 0.218 311 A C 2.322 179.808 177.584 -0.164 0.000 1.175 311 A CA 1.981 53.890 52.037 -0.215 0.000 0.628 311 A CB -1.586 17.319 19.000 -0.158 0.000 0.814 311 A HN 0.189 nan 8.150 nan 0.000 0.444 312 A N -0.969 121.736 122.820 -0.192 0.000 1.908 312 A HA -0.069 4.251 4.320 -0.000 0.000 0.218 312 A C 2.040 179.574 177.584 -0.083 0.000 1.181 312 A CA 1.717 53.680 52.037 -0.124 0.000 0.627 312 A CB -0.703 18.195 19.000 -0.169 0.000 0.818 312 A HN 0.747 nan 8.150 nan 0.000 0.445 313 F N 0.590 120.381 119.950 -0.265 0.000 2.084 313 F HA -0.101 4.426 4.527 0.000 0.000 0.296 313 F C 1.913 177.652 175.800 -0.102 0.000 1.111 313 F CA 1.546 59.456 58.000 -0.151 0.000 1.224 313 F CB -0.408 38.575 39.000 -0.028 0.000 0.991 313 F HN 0.166 nan 8.300 nan 0.000 0.471 314 I N 1.056 121.458 120.570 -0.281 0.000 2.163 314 I HA -0.329 3.841 4.170 -0.000 0.000 0.243 314 I C 2.557 178.509 176.117 -0.275 0.000 1.085 314 I CA 2.105 63.202 61.300 -0.337 0.000 1.347 314 I CB -0.755 37.161 38.000 -0.141 0.000 1.044 314 I HN 0.368 nan 8.210 nan 0.000 0.408 315 E N 0.908 120.997 120.200 -0.185 0.000 2.152 315 E HA -0.260 4.090 4.350 -0.000 0.000 0.192 315 E C 2.315 178.809 176.600 -0.176 0.000 0.983 315 E CA 0.871 57.184 56.400 -0.145 0.000 0.818 315 E CB -0.419 29.233 29.700 -0.082 0.000 0.758 315 E HN 0.382 nan 8.360 nan 0.000 0.467 316 M N 1.538 121.027 119.600 -0.186 0.000 2.117 316 M HA -0.123 4.357 4.480 -0.000 0.000 0.262 316 M C 2.098 178.280 176.300 -0.196 0.000 1.065 316 M CA 1.513 56.706 55.300 -0.178 0.000 1.114 316 M CB -0.409 32.124 32.600 -0.111 0.000 1.361 316 M HN 0.291 nan 8.290 nan 0.000 0.408 317 L N -0.153 120.897 121.223 -0.289 0.000 2.131 317 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 317 L C 2.269 179.028 176.870 -0.185 0.000 1.092 317 L CA 1.342 56.022 54.840 -0.267 0.000 0.759 317 L CB -0.933 40.876 42.059 -0.417 0.000 0.903 317 L HN 0.498 nan 8.230 nan 0.000 0.435 318 N N -0.123 118.470 118.700 -0.179 0.000 2.467 318 N HA -0.060 4.680 4.740 -0.000 0.000 0.184 318 N C 1.059 176.504 175.510 -0.109 0.000 1.106 318 N CA 0.676 53.650 53.050 -0.126 0.000 0.892 318 N CB 0.388 38.805 38.487 -0.117 0.000 0.969 318 N HN 0.401 nan 8.380 nan 0.000 0.454 319 G N -0.037 108.685 108.800 -0.130 0.000 2.130 319 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.216 319 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.216 319 G C 0.728 175.528 174.900 -0.165 0.000 0.999 319 G CA 0.263 45.287 45.100 -0.127 0.000 0.686 319 G HN 0.443 nan 8.290 nan 0.000 0.515 320 A N 0.145 122.843 122.820 -0.203 0.000 2.015 320 A HA 0.142 4.462 4.320 -0.000 0.000 0.219 320 A C 1.394 178.683 177.584 -0.492 0.000 1.163 320 A CA 1.419 53.306 52.037 -0.251 0.000 0.646 320 A CB -0.323 18.569 19.000 -0.181 0.000 0.806 320 A HN 1.143 nan 8.150 nan 0.000 0.448 321 N N 0.883 119.237 118.700 -0.578 0.000 2.472 321 N HA 0.207 4.947 4.740 -0.000 0.000 0.277 321 N C -0.786 174.531 175.510 -0.322 0.000 1.081 321 N CA -0.311 52.282 53.050 -0.761 0.000 0.973 321 N CB 1.570 39.782 38.487 -0.458 0.000 1.105 321 N HN 0.122 nan 8.380 nan 0.000 0.470 322 L N 2.509 123.620 121.223 -0.187 0.000 2.257 322 L HA 0.428 4.768 4.340 -0.000 0.000 0.290 322 L C 0.825 177.717 176.870 0.037 0.000 1.044 322 L CA 1.082 55.844 54.840 -0.130 0.000 0.810 322 L CB -0.287 41.615 42.059 -0.262 0.000 1.193 322 L HN 1.035 nan 8.230 nan 0.000 0.425 323 G N 4.824 113.617 108.800 -0.012 0.000 2.741 323 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.222 323 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.222 323 G C -0.460 174.479 174.900 0.064 0.000 1.364 323 G CA -0.109 45.032 45.100 0.068 0.000 0.866 323 G HN 0.864 nan 8.290 nan 0.000 0.555 324 K N 0.617 121.060 120.400 0.072 0.000 2.447 324 K HA 0.577 4.897 4.320 -0.000 0.000 0.281 324 K C 0.767 177.405 176.600 0.063 0.000 1.031 324 K CA 0.897 57.219 56.287 0.059 0.000 1.019 324 K CB 0.269 32.799 32.500 0.050 0.000 0.918 324 K HN 1.555 nan 8.250 nan 0.000 0.476 325 A N 4.007 126.864 122.820 0.062 0.000 2.409 325 A HA 0.461 4.781 4.320 -0.000 0.000 0.267 325 A C -0.865 176.741 177.584 0.038 0.000 1.127 325 A CA -0.461 51.625 52.037 0.080 0.000 0.795 325 A CB 0.550 19.582 19.000 0.053 0.000 1.061 325 A HN 0.593 nan 8.150 nan 0.000 0.502 326 V N 3.973 123.901 119.914 0.023 0.000 2.932 326 V HA 0.525 4.645 4.120 -0.000 0.000 0.307 326 V C -1.014 175.085 176.094 0.009 0.000 1.147 326 V CA -0.484 61.822 62.300 0.009 0.000 0.951 326 V CB 2.345 34.172 31.823 0.006 0.000 1.031 326 V HN 0.723 nan 8.190 nan 0.000 0.426 327 V N 5.130 125.049 119.914 0.008 0.000 2.370 327 V HA 0.467 4.587 4.120 -0.000 0.000 0.279 327 V C 0.347 176.504 176.094 0.105 0.000 1.029 327 V CA -0.273 62.029 62.300 0.004 0.000 0.870 327 V CB 1.731 33.498 31.823 -0.093 0.000 0.984 327 V HN 0.967 nan 8.190 nan 0.000 0.451 328 T N 5.172 119.788 114.554 0.103 0.000 2.743 328 T HA 0.593 4.943 4.350 -0.000 0.000 0.293 328 T C 0.525 175.220 174.700 -0.009 0.000 0.945 328 T CA -0.038 62.099 62.100 0.061 0.000 1.030 328 T CB 1.322 70.254 68.868 0.107 0.000 0.912 328 T HN 0.907 nan 8.240 nan 0.000 0.483 329 A N 0.000 122.772 122.820 -0.080 0.000 2.254 329 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 329 A CA 0.000 52.016 52.037 -0.035 0.000 0.836 329 A CB 0.000 18.940 19.000 -0.101 0.000 0.831 329 A HN 0.000 nan 8.150 nan 0.000 0.486