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 3ego_1_B DATA FIRST_RESID 1 DATA SEQUENCE LKIGIIGGGS VGLLCAYYLS LYHDVTVVTR RQEQAAAIQS EGIRLYKGGE DATA SEQUENCE EFRADCSADT SINSDFDLLV VTVKQHQLQS VFSSLERIGK TNILFLQNGM DATA SEQUENCE GHIHDLKDWH VGHSIYVGIV EHGAVRKSDT AVDHTGLGAI KWSAFDDAEP DATA SEQUENCE DRLNILFQHN HSDFPIYYET DWYRLLTGKL IVNACINPLT ALLQVKNGEL DATA SEQUENCE LTTPAYLAFM KLVFQEACRI LKLENEEKAW ERVQAVCGQT KENRSSMLVD DATA SEQUENCE VIGGRQTEAD AIIGYLLKEA SLQGLDAVHL EFLYGSIKAL E VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.911 176.870 0.069 0.000 1.165 1 L CA 0.000 54.875 54.840 0.058 0.000 0.813 1 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 2 K N 3.301 123.733 120.400 0.054 0.000 2.240 2 K HA 0.719 5.041 4.320 0.004 0.000 0.271 2 K C -1.018 175.729 176.600 0.245 0.000 1.018 2 K CA -0.421 55.954 56.287 0.146 0.000 0.874 2 K CB 2.000 34.537 32.500 0.062 0.000 1.098 2 K HN 0.358 nan 8.250 nan 0.000 0.458 3 I N 1.516 122.209 120.570 0.205 0.000 2.441 3 I HA 0.325 4.498 4.170 0.004 0.000 0.295 3 I C 0.361 176.381 176.117 -0.162 0.000 0.994 3 I CA -0.786 60.540 61.300 0.043 0.000 1.144 3 I CB 2.079 40.056 38.000 -0.038 0.000 1.314 3 I HN 0.653 nan 8.210 nan 0.000 0.445 4 G N 6.842 115.276 108.800 -0.610 0.000 2.416 4 G HA2 0.633 4.595 3.960 0.004 0.000 0.324 4 G HA3 0.633 4.595 3.960 0.004 0.000 0.324 4 G C -0.677 173.927 174.900 -0.493 0.000 1.194 4 G CA -0.372 44.119 45.100 -1.014 0.000 0.922 4 G HN 0.333 nan 8.290 nan 0.000 0.467 5 I N 3.844 124.210 120.570 -0.340 0.000 2.330 5 I HA 0.254 4.427 4.170 0.004 0.000 0.289 5 I C -0.399 175.590 176.117 -0.214 0.000 1.001 5 I CA -0.994 60.174 61.300 -0.220 0.000 1.193 5 I CB 1.469 39.388 38.000 -0.134 0.000 1.345 5 I HN 0.196 nan 8.210 nan 0.000 0.461 6 I N 5.223 125.665 120.570 -0.214 0.000 2.301 6 I HA 0.582 4.755 4.170 0.004 0.000 0.292 6 I C 0.776 176.806 176.117 -0.146 0.000 1.046 6 I CA -0.078 61.112 61.300 -0.183 0.000 1.282 6 I CB 0.209 38.087 38.000 -0.204 0.000 1.409 6 I HN 0.773 nan 8.210 nan 0.000 0.484 7 G N 4.009 112.741 108.800 -0.113 0.000 3.014 7 G HA2 0.134 4.096 3.960 0.004 0.000 0.683 7 G HA3 0.134 4.096 3.960 0.004 0.000 0.683 7 G C -0.032 174.825 174.900 -0.071 0.000 1.271 7 G CA -0.520 44.527 45.100 -0.089 0.000 0.843 7 G HN 0.944 nan 8.290 nan 0.000 0.612 8 G N 0.377 109.144 108.800 -0.055 0.000 3.936 8 G HA2 0.669 4.632 3.960 0.004 0.000 0.296 8 G HA3 0.669 4.632 3.960 0.004 0.000 0.296 8 G C 0.889 175.770 174.900 -0.032 0.000 1.121 8 G CA 1.003 46.077 45.100 -0.043 0.000 0.899 8 G HN 1.315 nan 8.290 nan 0.000 0.542 9 G N 0.281 109.062 108.800 -0.032 0.000 2.553 9 G HA2 0.342 4.304 3.960 0.004 0.000 0.278 9 G HA3 0.342 4.304 3.960 0.004 0.000 0.278 9 G C 1.539 176.432 174.900 -0.013 0.000 1.349 9 G CA 0.648 45.736 45.100 -0.020 0.000 1.037 9 G HN 0.528 nan 8.290 nan 0.000 0.508 10 S N -1.326 114.373 115.700 -0.001 0.000 2.365 10 S HA -0.200 4.273 4.470 0.004 0.000 0.225 10 S C 2.267 176.872 174.600 0.009 0.000 1.039 10 S CA 1.898 60.103 58.200 0.009 0.000 1.033 10 S CB -0.638 62.577 63.200 0.025 0.000 0.887 10 S HN 0.298 nan 8.310 nan 0.000 0.447 11 V N 2.421 122.343 119.914 0.013 0.000 2.343 11 V HA -0.026 4.097 4.120 0.004 0.000 0.247 11 V C 2.993 179.094 176.094 0.012 0.000 1.051 11 V CA 1.817 64.132 62.300 0.025 0.000 1.036 11 V CB -1.771 30.069 31.823 0.028 0.000 0.654 11 V HN 0.677 nan 8.190 nan 0.000 0.451 12 G N -0.186 108.606 108.800 -0.013 0.000 2.418 12 G HA2 -0.200 3.763 3.960 0.004 0.000 0.217 12 G HA3 -0.200 3.763 3.960 0.004 0.000 0.217 12 G C 1.572 176.453 174.900 -0.031 0.000 1.158 12 G CA 0.927 46.009 45.100 -0.030 0.000 0.771 12 G HN 0.470 nan 8.290 nan 0.000 0.545 13 L N -0.450 120.756 121.223 -0.030 0.000 2.109 13 L HA 0.057 4.399 4.340 0.004 0.000 0.207 13 L C 2.680 179.522 176.870 -0.048 0.000 1.086 13 L CA 0.294 55.111 54.840 -0.038 0.000 0.760 13 L CB -0.413 41.625 42.059 -0.035 0.000 0.910 13 L HN 0.213 nan 8.230 nan 0.000 0.437 14 L N -0.313 120.884 121.223 -0.042 0.000 2.017 14 L HA -0.238 4.104 4.340 0.004 0.000 0.208 14 L C 2.617 179.452 176.870 -0.059 0.000 1.073 14 L CA 1.830 56.633 54.840 -0.062 0.000 0.745 14 L CB -0.480 41.539 42.059 -0.066 0.000 0.894 14 L HN 0.243 nan 8.230 nan 0.000 0.432 15 C N -0.502 118.800 119.300 0.003 0.000 2.413 15 C HA -0.154 4.308 4.460 0.004 0.000 0.276 15 C C 3.022 177.953 174.990 -0.099 0.000 1.248 15 C CA 0.660 59.686 59.018 0.013 0.000 1.742 15 C CB -1.618 26.187 27.740 0.108 0.000 2.017 15 C HN 0.736 nan 8.230 nan 0.000 0.481 16 A N -0.765 122.011 122.820 -0.073 0.000 1.908 16 A HA -0.238 4.085 4.320 0.004 0.000 0.218 16 A C 1.974 179.469 177.584 -0.148 0.000 1.181 16 A CA 1.964 53.949 52.037 -0.087 0.000 0.627 16 A CB -0.969 17.992 19.000 -0.065 0.000 0.818 16 A HN 0.698 nan 8.150 nan 0.000 0.445 17 Y N -1.088 119.042 120.300 -0.283 0.000 2.089 17 Y HA -0.262 4.290 4.550 0.004 0.000 0.282 17 Y C 2.220 177.839 175.900 -0.468 0.000 1.139 17 Y CA 2.103 59.962 58.100 -0.403 0.000 1.123 17 Y CB -0.565 37.560 38.460 -0.558 0.000 0.980 17 Y HN 0.363 nan 8.280 nan 0.000 0.493 18 Y N -0.234 119.755 120.300 -0.517 0.000 2.242 18 Y HA -0.185 4.367 4.550 0.004 0.000 0.291 18 Y C 2.327 177.979 175.900 -0.414 0.000 1.137 18 Y CA 1.322 59.020 58.100 -0.670 0.000 1.181 18 Y CB -0.218 37.402 38.460 -1.399 0.000 0.989 18 Y HN 0.135 nan 8.280 nan 0.000 0.527 19 L N -0.678 120.446 121.223 -0.165 0.000 2.156 19 L HA -0.158 4.185 4.340 0.004 0.000 0.208 19 L C 2.487 179.401 176.870 0.072 0.000 1.095 19 L CA 1.239 56.144 54.840 0.109 0.000 0.770 19 L CB -0.587 41.566 42.059 0.156 0.000 0.914 19 L HN 0.250 nan 8.230 nan 0.000 0.439 20 S N 0.003 115.631 115.700 -0.120 0.000 2.500 20 S HA -0.104 4.368 4.470 0.004 0.000 0.239 20 S C 1.778 176.228 174.600 -0.250 0.000 0.989 20 S CA 0.620 58.724 58.200 -0.159 0.000 0.951 20 S CB -0.531 62.537 63.200 -0.220 0.000 0.759 20 S HN 0.427 nan 8.310 nan 0.000 0.523 21 L N -1.251 119.782 121.223 -0.316 0.000 2.456 21 L HA 0.063 4.406 4.340 0.004 0.000 0.224 21 L C 1.639 178.108 176.870 -0.667 0.000 1.148 21 L CA 1.031 55.599 54.840 -0.454 0.000 0.825 21 L CB -0.415 41.394 42.059 -0.417 0.000 0.937 21 L HN 0.357 nan 8.230 nan 0.000 0.450 22 Y N -3.365 116.781 120.300 -0.257 0.000 2.494 22 Y HA 0.269 4.821 4.550 0.004 0.000 0.271 22 Y C 0.902 176.410 175.900 -0.653 0.000 1.113 22 Y CA -0.493 57.323 58.100 -0.473 0.000 1.240 22 Y CB 0.696 38.799 38.460 -0.595 0.000 1.268 22 Y HN 0.039 nan 8.280 nan 0.000 0.510 23 H N -0.846 118.282 119.070 0.097 0.000 2.946 23 H HA 0.184 4.743 4.556 0.004 0.000 0.365 23 H C -1.335 174.003 175.328 0.016 0.000 1.197 23 H CA -1.152 54.934 56.048 0.063 0.000 1.131 23 H CB 1.547 31.360 29.762 0.084 0.000 1.849 23 H HN -0.127 nan 8.280 nan 0.000 0.555 24 D N 1.887 122.385 120.400 0.163 0.000 2.346 24 D HA 0.161 4.804 4.640 0.004 0.000 0.260 24 D C -0.533 175.838 176.300 0.119 0.000 1.252 24 D CA 0.088 54.146 54.000 0.097 0.000 0.895 24 D CB 0.246 41.095 40.800 0.083 0.000 1.097 24 D HN 0.109 nan 8.370 nan 0.000 0.489 25 V N 3.640 123.599 119.914 0.074 0.000 2.581 25 V HA 0.453 4.575 4.120 0.004 0.000 0.303 25 V C 0.456 176.584 176.094 0.057 0.000 1.041 25 V CA -0.579 61.755 62.300 0.056 0.000 0.907 25 V CB 2.139 33.963 31.823 0.002 0.000 0.994 25 V HN 0.528 nan 8.190 nan 0.000 0.442 26 T N 3.388 117.972 114.554 0.050 0.000 2.841 26 T HA 0.450 4.803 4.350 0.004 0.000 0.285 26 T C -0.495 174.160 174.700 -0.074 0.000 0.991 26 T CA -0.365 61.762 62.100 0.045 0.000 0.966 26 T CB 1.640 70.646 68.868 0.230 0.000 0.962 26 T HN 0.326 nan 8.240 nan 0.000 0.438 27 V N 4.242 124.124 119.914 -0.052 0.000 2.432 27 V HA 0.253 4.375 4.120 0.004 0.000 0.271 27 V C 0.181 176.233 176.094 -0.070 0.000 1.046 27 V CA -0.551 61.701 62.300 -0.079 0.000 0.945 27 V CB 1.197 32.986 31.823 -0.056 0.000 0.992 27 V HN 0.701 nan 8.190 nan 0.000 0.471 28 V N 5.081 124.930 119.914 -0.109 0.000 2.348 28 V HA 0.419 4.542 4.120 0.004 0.000 0.270 28 V C 0.403 176.457 176.094 -0.067 0.000 1.037 28 V CA 0.061 62.313 62.300 -0.079 0.000 0.872 28 V CB 1.219 32.977 31.823 -0.109 0.000 1.002 28 V HN 0.958 nan 8.190 nan 0.000 0.464 29 T N 4.624 119.153 114.554 -0.041 0.000 2.916 29 T HA 0.393 4.746 4.350 0.004 0.000 0.292 29 T C 1.041 175.725 174.700 -0.028 0.000 1.055 29 T CA -0.731 61.346 62.100 -0.039 0.000 1.009 29 T CB 1.631 70.479 68.868 -0.033 0.000 1.118 29 T HN 0.557 nan 8.240 nan 0.000 0.497 30 R N 1.368 121.851 120.500 -0.029 0.000 2.090 30 R HA 0.126 4.468 4.340 0.004 0.000 0.228 30 R C 0.587 176.878 176.300 -0.014 0.000 1.110 30 R CA 0.828 56.915 56.100 -0.021 0.000 0.973 30 R CB -0.107 30.178 30.300 -0.025 0.000 0.869 30 R HN 0.503 nan 8.270 nan 0.000 0.440 31 R N 1.729 122.220 120.500 -0.015 0.000 2.196 31 R HA 0.028 4.370 4.340 0.004 0.000 0.340 31 R C 1.006 177.302 176.300 -0.008 0.000 1.043 31 R CA -0.196 55.898 56.100 -0.011 0.000 0.883 31 R CB 1.118 31.411 30.300 -0.011 0.000 1.078 31 R HN -0.023 nan 8.270 nan 0.000 0.462 32 Q N 2.034 121.831 119.800 -0.005 0.000 2.197 32 Q HA -0.265 4.078 4.340 0.004 0.000 0.207 32 Q C 1.497 177.495 176.000 -0.003 0.000 0.984 32 Q CA 1.896 57.698 55.803 -0.002 0.000 0.869 32 Q CB 0.046 28.784 28.738 -0.000 0.000 0.906 32 Q HN 0.537 nan 8.270 nan 0.000 0.426 33 E N 0.017 120.214 120.200 -0.004 0.000 2.072 33 E HA -0.197 4.156 4.350 0.004 0.000 0.191 33 E C 1.859 178.455 176.600 -0.006 0.000 0.985 33 E CA 1.621 58.019 56.400 -0.005 0.000 0.801 33 E CB -0.275 29.422 29.700 -0.004 0.000 0.750 33 E HN 0.599 nan 8.360 nan 0.000 0.452 34 Q N -0.468 119.327 119.800 -0.008 0.000 2.046 34 Q HA -0.135 4.208 4.340 0.004 0.000 0.200 34 Q C 2.077 178.070 176.000 -0.011 0.000 0.975 34 Q CA 1.694 57.490 55.803 -0.011 0.000 0.836 34 Q CB -0.308 28.422 28.738 -0.014 0.000 0.896 34 Q HN 0.320 nan 8.270 nan 0.000 0.428 35 A N 0.942 123.757 122.820 -0.009 0.000 1.892 35 A HA -0.246 4.076 4.320 0.004 0.000 0.218 35 A C 2.310 179.892 177.584 -0.004 0.000 1.188 35 A CA 2.129 54.163 52.037 -0.006 0.000 0.631 35 A CB -1.267 17.732 19.000 -0.002 0.000 0.822 35 A HN 0.586 nan 8.150 nan 0.000 0.447 36 A N -0.444 122.374 122.820 -0.004 0.000 1.908 36 A HA 0.132 4.455 4.320 0.004 0.000 0.218 36 A C 2.514 180.095 177.584 -0.005 0.000 1.181 36 A CA 2.300 54.335 52.037 -0.003 0.000 0.627 36 A CB -1.019 17.979 19.000 -0.003 0.000 0.818 36 A HN 1.156 nan 8.150 nan 0.000 0.445 37 A N -0.301 122.515 122.820 -0.007 0.000 1.930 37 A HA -0.023 4.299 4.320 0.004 0.000 0.217 37 A C 2.109 179.686 177.584 -0.011 0.000 1.175 37 A CA 1.468 53.500 52.037 -0.008 0.000 0.627 37 A CB -0.536 18.459 19.000 -0.008 0.000 0.815 37 A HN 0.493 nan 8.150 nan 0.000 0.443 38 I N -0.999 119.563 120.570 -0.012 0.000 2.286 38 I HA -0.257 3.916 4.170 0.004 0.000 0.245 38 I C 2.741 178.850 176.117 -0.013 0.000 1.104 38 I CA 1.315 62.606 61.300 -0.016 0.000 1.397 38 I CB -0.335 37.655 38.000 -0.018 0.000 1.072 38 I HN 0.410 nan 8.210 nan 0.000 0.417 39 Q N -0.069 119.726 119.800 -0.008 0.000 2.135 39 Q HA -0.242 4.100 4.340 0.004 0.000 0.204 39 Q C 2.386 178.381 176.000 -0.008 0.000 0.981 39 Q CA 2.091 57.890 55.803 -0.006 0.000 0.856 39 Q CB -0.048 28.689 28.738 -0.002 0.000 0.902 39 Q HN 0.427 nan 8.270 nan 0.000 0.425 40 S N -0.467 115.228 115.700 -0.009 0.000 2.388 40 S HA -0.066 4.406 4.470 0.004 0.000 0.223 40 S C 1.379 175.972 174.600 -0.013 0.000 1.034 40 S CA 0.847 59.041 58.200 -0.010 0.000 0.963 40 S CB 0.138 63.333 63.200 -0.008 0.000 0.827 40 S HN 0.342 nan 8.310 nan 0.000 0.481 41 E N -0.188 120.002 120.200 -0.015 0.000 2.490 41 E HA 0.310 4.663 4.350 0.004 0.000 0.209 41 E C 1.074 177.660 176.600 -0.024 0.000 0.971 41 E CA 0.216 56.605 56.400 -0.019 0.000 0.988 41 E CB 0.895 30.584 29.700 -0.020 0.000 1.029 41 E HN 0.569 nan 8.360 nan 0.000 0.496 42 G N 1.945 110.731 108.800 -0.023 0.000 2.645 42 G HA2 -0.291 3.672 3.960 0.004 0.000 0.239 42 G HA3 -0.291 3.672 3.960 0.004 0.000 0.239 42 G C -0.336 174.546 174.900 -0.030 0.000 1.331 42 G CA -0.365 44.720 45.100 -0.026 0.000 0.890 42 G HN 0.130 nan 8.290 nan 0.000 0.572 43 I N 0.676 121.230 120.570 -0.026 0.000 2.404 43 I HA 0.476 4.649 4.170 0.004 0.000 0.293 43 I C 0.749 176.836 176.117 -0.051 0.000 0.992 43 I CA -0.569 60.712 61.300 -0.032 0.000 1.149 43 I CB 1.787 39.777 38.000 -0.017 0.000 1.315 43 I HN 0.416 nan 8.210 nan 0.000 0.446 44 R N 5.523 125.939 120.500 -0.140 0.000 2.294 44 R HA 0.585 4.928 4.340 0.004 0.000 0.319 44 R C -1.094 174.945 176.300 -0.435 0.000 0.984 44 R CA -0.782 55.140 56.100 -0.296 0.000 0.861 44 R CB 1.620 31.690 30.300 -0.383 0.000 1.104 44 R HN 0.439 nan 8.270 nan 0.000 0.451 45 L N 3.551 124.446 121.223 -0.546 0.000 2.329 45 L HA 0.458 4.800 4.340 0.004 0.000 0.279 45 L C -1.474 175.094 176.870 -0.504 0.000 1.014 45 L CA -0.526 53.967 54.840 -0.580 0.000 0.814 45 L CB 0.913 42.346 42.059 -1.043 0.000 1.257 45 L HN 0.453 nan 8.230 nan 0.000 0.424 46 Y N 3.818 124.062 120.300 -0.093 0.000 2.377 46 Y HA 0.608 5.160 4.550 0.003 0.000 0.339 46 Y C -0.257 175.670 175.900 0.045 0.000 1.011 46 Y CA -0.679 57.399 58.100 -0.037 0.000 1.093 46 Y CB 1.654 40.091 38.460 -0.038 0.000 1.201 46 Y HN 0.442 nan 8.280 nan 0.000 0.455 47 K N 2.045 122.592 120.400 0.246 0.000 2.652 47 K HA 0.514 4.836 4.320 0.004 0.000 0.249 47 K C 0.299 176.998 176.600 0.165 0.000 0.986 47 K CA 0.239 56.657 56.287 0.218 0.000 0.867 47 K CB 0.906 33.562 32.500 0.260 0.000 1.201 47 K HN 0.868 nan 8.250 nan 0.000 0.450 48 G N 2.719 111.585 108.800 0.110 0.000 2.583 48 G HA2 -0.391 3.571 3.960 0.004 0.000 0.292 48 G HA3 -0.391 3.571 3.960 0.004 0.000 0.292 48 G C 0.743 175.674 174.900 0.052 0.000 1.203 48 G CA 0.239 45.382 45.100 0.070 0.000 0.987 48 G HN 0.849 nan 8.290 nan 0.000 0.554 49 G N 0.231 109.052 108.800 0.035 0.000 2.712 49 G HA2 0.370 4.333 3.960 0.004 0.000 0.212 49 G HA3 0.370 4.333 3.960 0.004 0.000 0.212 49 G C 0.523 175.421 174.900 -0.003 0.000 1.142 49 G CA 1.288 46.391 45.100 0.004 0.000 0.789 49 G HN 0.639 nan 8.290 nan 0.000 0.535 50 E N 0.435 120.636 120.200 0.001 0.000 2.214 50 E HA 0.376 4.729 4.350 0.004 0.000 0.274 50 E C -0.777 175.668 176.600 -0.259 0.000 0.977 50 E CA -0.392 55.909 56.400 -0.165 0.000 0.827 50 E CB 2.185 31.775 29.700 -0.183 0.000 1.130 50 E HN 0.367 nan 8.360 nan 0.000 0.394 51 E N 2.147 122.043 120.200 -0.506 0.000 2.212 51 E HA 0.509 4.861 4.350 0.004 0.000 0.268 51 E C -1.360 174.691 176.600 -0.914 0.000 0.902 51 E CA -0.481 55.614 56.400 -0.509 0.000 0.779 51 E CB 0.912 30.485 29.700 -0.212 0.000 1.172 51 E HN 0.215 nan 8.360 nan 0.000 0.409 52 F N 1.510 121.289 119.950 -0.285 0.000 2.613 52 F HA 0.534 5.063 4.527 0.004 0.000 0.314 52 F C -0.207 175.478 175.800 -0.193 0.000 1.075 52 F CA -0.986 56.895 58.000 -0.198 0.000 0.945 52 F CB 1.995 40.853 39.000 -0.237 0.000 1.310 52 F HN 0.339 nan 8.300 nan 0.000 0.467 53 R N 1.155 121.748 120.500 0.155 0.000 2.575 53 R HA 0.875 5.218 4.340 0.004 0.000 0.293 53 R C -1.691 174.688 176.300 0.132 0.000 0.983 53 R CA -0.511 55.640 56.100 0.084 0.000 0.887 53 R CB 1.768 32.068 30.300 -0.001 0.000 1.184 53 R HN 0.842 nan 8.270 nan 0.000 0.445 54 A N 2.941 125.820 122.820 0.098 0.000 2.337 54 A HA 0.419 4.742 4.320 0.004 0.000 0.329 54 A C -1.160 176.389 177.584 -0.059 0.000 1.146 54 A CA -0.711 51.291 52.037 -0.058 0.000 0.800 54 A CB 1.271 20.140 19.000 -0.219 0.000 1.220 54 A HN 0.746 nan 8.150 nan 0.000 0.472 55 D N 0.260 120.613 120.400 -0.078 0.000 2.350 55 D HA 0.433 5.075 4.640 0.004 0.000 0.249 55 D C -0.860 175.404 176.300 -0.060 0.000 1.119 55 D CA 0.415 54.382 54.000 -0.056 0.000 0.886 55 D CB 1.045 41.815 40.800 -0.051 0.000 1.195 55 D HN 0.553 nan 8.370 nan 0.000 0.437 56 C N 2.890 122.166 119.300 -0.040 0.000 2.782 56 C HA 0.579 5.042 4.460 0.004 0.000 0.328 56 C C -0.220 174.762 174.990 -0.013 0.000 1.145 56 C CA -0.478 58.521 59.018 -0.032 0.000 1.358 56 C CB 0.651 28.366 27.740 -0.041 0.000 1.841 56 C HN 0.643 nan 8.230 nan 0.000 0.477 57 S N 2.352 118.055 115.700 0.006 0.000 2.645 57 S HA 0.863 5.336 4.470 0.004 0.000 0.266 57 S C 0.079 174.689 174.600 0.017 0.000 1.258 57 S CA -0.033 58.179 58.200 0.019 0.000 0.990 57 S CB 1.412 64.639 63.200 0.046 0.000 0.967 57 S HN 1.351 nan 8.310 nan 0.000 0.556 58 A N 0.599 123.431 122.820 0.020 0.000 2.593 58 A HA 0.843 5.165 4.320 0.004 0.000 0.290 58 A C -1.396 176.204 177.584 0.028 0.000 1.126 58 A CA -0.514 51.531 52.037 0.014 0.000 0.695 58 A CB 1.798 20.797 19.000 -0.002 0.000 1.290 58 A HN 0.691 nan 8.150 nan 0.000 0.414 59 D N -1.807 118.608 120.400 0.024 0.000 2.742 59 D HA 0.367 5.009 4.640 0.004 0.000 0.262 59 D C 0.264 176.576 176.300 0.019 0.000 1.240 59 D CA 0.596 54.616 54.000 0.033 0.000 0.752 59 D CB 1.435 42.277 40.800 0.069 0.000 1.290 59 D HN 0.599 nan 8.370 nan 0.000 0.420 60 T N -1.864 112.702 114.554 0.019 0.000 3.069 60 T HA 0.351 4.704 4.350 0.004 0.000 0.252 60 T C 0.766 175.477 174.700 0.017 0.000 1.053 60 T CA 0.428 62.534 62.100 0.010 0.000 0.964 60 T CB -0.146 68.727 68.868 0.008 0.000 1.005 60 T HN 0.393 nan 8.240 nan 0.000 0.532 61 S N 0.360 116.081 115.700 0.034 0.000 2.671 61 S HA 0.684 5.157 4.470 0.004 0.000 0.277 61 S C -1.097 173.554 174.600 0.086 0.000 1.165 61 S CA -1.258 56.970 58.200 0.047 0.000 0.822 61 S CB 0.794 64.021 63.200 0.044 0.000 1.150 61 S HN 0.257 nan 8.310 nan 0.000 0.479 62 I N 2.409 123.045 120.570 0.110 0.000 2.322 62 I HA 0.336 4.508 4.170 0.004 0.000 0.292 62 I C 0.318 176.521 176.117 0.143 0.000 1.060 62 I CA -0.406 61.012 61.300 0.196 0.000 1.309 62 I CB 0.291 38.416 38.000 0.209 0.000 1.415 62 I HN 0.621 nan 8.210 nan 0.000 0.492 63 N N 3.509 122.281 118.700 0.120 0.000 2.170 63 N HA 0.162 4.904 4.740 0.004 0.000 0.222 63 N C -0.363 175.101 175.510 -0.077 0.000 1.218 63 N CA 0.037 53.101 53.050 0.024 0.000 0.889 63 N CB 1.111 39.614 38.487 0.026 0.000 1.083 63 N HN 0.450 nan 8.380 nan 0.000 0.520 64 S N 0.150 115.719 115.700 -0.219 0.000 2.671 64 S HA 0.347 4.820 4.470 0.004 0.000 0.299 64 S C -0.969 173.346 174.600 -0.474 0.000 1.116 64 S CA -0.696 57.230 58.200 -0.457 0.000 0.912 64 S CB 2.128 64.824 63.200 -0.841 0.000 1.130 64 S HN -0.029 nan 8.310 nan 0.000 0.501 65 D N 1.831 122.009 120.400 -0.371 0.000 2.453 65 D HA 0.339 4.982 4.640 0.004 0.000 0.223 65 D C -0.889 175.260 176.300 -0.251 0.000 1.183 65 D CA 0.089 53.964 54.000 -0.209 0.000 0.933 65 D CB -0.277 40.458 40.800 -0.108 0.000 1.038 65 D HN 0.192 nan 8.370 nan 0.000 0.513 66 F N 1.037 120.977 119.950 -0.016 0.000 2.399 66 F HA 0.107 4.636 4.527 0.004 0.000 0.342 66 F C 1.909 177.679 175.800 -0.050 0.000 1.106 66 F CA -0.390 57.587 58.000 -0.038 0.000 1.196 66 F CB 0.960 39.931 39.000 -0.049 0.000 1.163 66 F HN 0.152 nan 8.300 nan 0.000 0.547 67 D N 1.360 121.833 120.400 0.122 0.000 2.277 67 D HA 0.004 4.646 4.640 0.004 0.000 0.208 67 D C 0.074 176.354 176.300 -0.034 0.000 0.962 67 D CA 1.117 55.123 54.000 0.010 0.000 0.865 67 D CB 0.441 41.209 40.800 -0.052 0.000 0.939 67 D HN 0.191 nan 8.370 nan 0.000 0.510 68 L N 0.189 121.398 121.223 -0.023 0.000 2.505 68 L HA 0.382 4.724 4.340 0.004 0.000 0.259 68 L C -2.065 174.739 176.870 -0.109 0.000 0.952 68 L CA -0.613 54.167 54.840 -0.100 0.000 0.840 68 L CB 2.163 44.094 42.059 -0.213 0.000 1.358 68 L HN -0.267 nan 8.230 nan 0.000 0.409 69 L N 4.936 126.072 121.223 -0.145 0.000 2.333 69 L HA 0.682 5.025 4.340 0.004 0.000 0.280 69 L C -0.949 175.786 176.870 -0.226 0.000 1.004 69 L CA -0.910 53.790 54.840 -0.234 0.000 0.820 69 L CB 2.038 43.961 42.059 -0.227 0.000 1.247 69 L HN 0.363 nan 8.230 nan 0.000 0.416 70 V N 4.457 124.236 119.914 -0.224 0.000 2.347 70 V HA 0.305 4.427 4.120 0.004 0.000 0.280 70 V C 0.053 175.999 176.094 -0.246 0.000 1.021 70 V CA -0.654 61.533 62.300 -0.189 0.000 0.847 70 V CB 1.790 33.559 31.823 -0.091 0.000 0.990 70 V HN 0.391 nan 8.190 nan 0.000 0.444 71 V N 4.938 124.643 119.914 -0.348 0.000 2.364 71 V HA 0.346 4.469 4.120 0.004 0.000 0.272 71 V C 1.041 177.005 176.094 -0.216 0.000 1.036 71 V CA 0.286 62.367 62.300 -0.365 0.000 0.880 71 V CB 1.291 32.707 31.823 -0.678 0.000 0.991 71 V HN 1.048 nan 8.190 nan 0.000 0.460 72 T N 0.468 114.926 114.554 -0.159 0.000 3.170 72 T HA 0.196 4.548 4.350 0.004 0.000 0.288 72 T C 0.227 174.866 174.700 -0.101 0.000 0.992 72 T CA 0.153 62.191 62.100 -0.103 0.000 0.909 72 T CB 0.238 69.063 68.868 -0.070 0.000 1.133 72 T HN 0.524 nan 8.240 nan 0.000 0.530 73 V N -0.062 119.776 119.914 -0.125 0.000 3.185 73 V HA 0.515 4.638 4.120 0.004 0.000 0.305 73 V C 0.224 176.253 176.094 -0.108 0.000 1.090 73 V CA -1.216 61.016 62.300 -0.113 0.000 1.107 73 V CB 0.493 32.236 31.823 -0.133 0.000 1.061 73 V HN 0.260 nan 8.190 nan 0.000 0.480 74 K N 0.971 121.320 120.400 -0.086 0.000 2.098 74 K HA 0.232 4.555 4.320 0.004 0.000 0.244 74 K C 0.923 177.474 176.600 -0.081 0.000 1.014 74 K CA -0.401 55.843 56.287 -0.073 0.000 0.917 74 K CB 0.743 33.217 32.500 -0.044 0.000 1.072 74 K HN 0.780 nan 8.250 nan 0.000 0.477 75 Q N 0.574 120.340 119.800 -0.057 0.000 2.181 75 Q HA -0.245 4.098 4.340 0.004 0.000 0.205 75 Q C 2.191 178.163 176.000 -0.046 0.000 0.980 75 Q CA 2.086 57.861 55.803 -0.046 0.000 0.862 75 Q CB -0.439 28.304 28.738 0.008 0.000 0.905 75 Q HN 0.698 nan 8.270 nan 0.000 0.429 76 H N -0.844 118.205 119.070 -0.034 0.000 2.390 76 H HA -0.093 4.465 4.556 0.004 0.000 0.298 76 H C 1.288 176.583 175.328 -0.054 0.000 1.106 76 H CA 1.967 57.997 56.048 -0.030 0.000 1.297 76 H CB -0.211 29.538 29.762 -0.021 0.000 1.375 76 H HN 0.736 nan 8.280 nan 0.000 0.509 77 Q N -0.695 119.057 119.800 -0.081 0.000 2.319 77 Q HA 0.222 4.565 4.340 0.004 0.000 0.202 77 Q C 2.150 178.049 176.000 -0.168 0.000 0.896 77 Q CA 0.410 56.151 55.803 -0.102 0.000 0.942 77 Q CB 0.168 28.849 28.738 -0.095 0.000 1.083 77 Q HN 0.473 nan 8.270 nan 0.000 0.510 78 L N 0.872 121.966 121.223 -0.216 0.000 2.072 78 L HA -0.123 4.220 4.340 0.004 0.000 0.205 78 L C 2.220 178.765 176.870 -0.543 0.000 1.079 78 L CA 1.750 56.337 54.840 -0.421 0.000 0.752 78 L CB -0.172 41.622 42.059 -0.442 0.000 0.906 78 L HN 0.094 nan 8.230 nan 0.000 0.436 79 Q N -0.341 119.299 119.800 -0.267 0.000 2.084 79 Q HA -0.170 4.172 4.340 0.004 0.000 0.202 79 Q C 2.465 178.420 176.000 -0.075 0.000 0.978 79 Q CA 1.833 57.571 55.803 -0.107 0.000 0.844 79 Q CB -0.528 28.215 28.738 0.008 0.000 0.898 79 Q HN 0.775 nan 8.270 nan 0.000 0.426 80 S N -0.354 115.294 115.700 -0.085 0.000 2.382 80 S HA -0.098 4.375 4.470 0.004 0.000 0.228 80 S C 2.139 176.706 174.600 -0.055 0.000 1.027 80 S CA 1.333 59.508 58.200 -0.043 0.000 0.991 80 S CB -0.647 62.529 63.200 -0.040 0.000 0.823 80 S HN 0.117 nan 8.310 nan 0.000 0.469 81 V N 1.049 120.870 119.914 -0.155 0.000 2.343 81 V HA -0.095 4.028 4.120 0.004 0.000 0.247 81 V C 2.333 178.382 176.094 -0.074 0.000 1.051 81 V CA 1.729 63.934 62.300 -0.158 0.000 1.036 81 V CB -1.093 30.571 31.823 -0.266 0.000 0.654 81 V HN 0.394 nan 8.190 nan 0.000 0.451 82 F N 1.121 120.953 119.950 -0.197 0.000 2.120 82 F HA -0.190 4.340 4.527 0.004 0.000 0.300 82 F C 2.711 178.559 175.800 0.080 0.000 1.095 82 F CA 1.652 59.459 58.000 -0.322 0.000 1.249 82 F CB -1.325 37.287 39.000 -0.647 0.000 0.995 82 F HN 0.099 nan 8.300 nan 0.000 0.480 83 S N -0.534 115.315 115.700 0.248 0.000 2.356 83 S HA -0.170 4.302 4.470 0.004 0.000 0.223 83 S C 2.288 177.014 174.600 0.210 0.000 1.032 83 S CA 1.428 59.760 58.200 0.220 0.000 1.005 83 S CB -0.578 62.704 63.200 0.136 0.000 0.867 83 S HN 0.314 nan 8.310 nan 0.000 0.449 84 S N 1.811 117.608 115.700 0.161 0.000 2.370 84 S HA 0.027 4.500 4.470 0.004 0.000 0.226 84 S C 1.762 176.492 174.600 0.217 0.000 1.033 84 S CA 0.965 59.253 58.200 0.147 0.000 1.011 84 S CB -0.406 62.845 63.200 0.085 0.000 0.852 84 S HN 0.368 nan 8.310 nan 0.000 0.457 85 L N 1.117 122.527 121.223 0.312 0.000 2.240 85 L HA -0.017 4.326 4.340 0.004 0.000 0.211 85 L C 2.284 179.507 176.870 0.588 0.000 1.106 85 L CA 0.886 55.997 54.840 0.452 0.000 0.793 85 L CB -0.516 41.908 42.059 0.607 0.000 0.927 85 L HN 0.346 nan 8.230 nan 0.000 0.446 86 E N 0.326 120.831 120.200 0.509 0.000 2.268 86 E HA -0.171 4.182 4.350 0.004 0.000 0.195 86 E C 1.656 178.378 176.600 0.204 0.000 0.995 86 E CA 0.658 57.259 56.400 0.335 0.000 0.836 86 E CB 0.019 29.913 29.700 0.324 0.000 0.763 86 E HN 0.442 nan 8.360 nan 0.000 0.491 87 R N 0.764 121.387 120.500 0.206 0.000 2.334 87 R HA 0.196 4.539 4.340 0.004 0.000 0.220 87 R C 0.720 177.103 176.300 0.138 0.000 0.917 87 R CA -0.011 56.174 56.100 0.141 0.000 1.073 87 R CB -0.107 30.266 30.300 0.122 0.000 1.056 87 R HN 0.228 nan 8.270 nan 0.000 0.506 88 I N -4.390 116.293 120.570 0.189 0.000 2.957 88 I HA 0.641 4.814 4.170 0.004 0.000 0.310 88 I C 0.299 176.527 176.117 0.186 0.000 1.063 88 I CA -1.491 59.919 61.300 0.183 0.000 1.033 88 I CB 1.462 39.589 38.000 0.211 0.000 1.230 88 I HN -0.158 nan 8.210 nan 0.000 0.447 89 G N 1.596 110.484 108.800 0.147 0.000 2.491 89 G HA2 0.218 4.180 3.960 0.004 0.000 0.242 89 G HA3 0.218 4.180 3.960 0.004 0.000 0.242 89 G C -0.314 174.704 174.900 0.197 0.000 1.266 89 G CA -0.473 44.694 45.100 0.112 0.000 0.844 89 G HN 0.694 nan 8.290 nan 0.000 0.571 90 K N 0.320 120.781 120.400 0.102 0.000 2.477 90 K HA 0.263 4.586 4.320 0.004 0.000 0.275 90 K C 0.602 177.365 176.600 0.271 0.000 1.054 90 K CA 0.962 57.339 56.287 0.151 0.000 1.135 90 K CB 0.180 32.697 32.500 0.028 0.000 0.854 90 K HN 0.918 nan 8.250 nan 0.000 0.484 91 T N 2.788 117.611 114.554 0.449 0.000 2.618 91 T HA 0.397 4.749 4.350 0.004 0.000 0.293 91 T C -1.356 173.449 174.700 0.174 0.000 1.093 91 T CA -0.747 61.473 62.100 0.201 0.000 1.061 91 T CB 0.903 69.841 68.868 0.117 0.000 1.498 91 T HN 0.666 nan 8.240 nan 0.000 0.494 92 N N 2.158 120.924 118.700 0.110 0.000 2.438 92 N HA 0.460 5.202 4.740 0.004 0.000 0.282 92 N C -0.821 174.747 175.510 0.096 0.000 1.037 92 N CA -0.293 52.862 53.050 0.175 0.000 0.942 92 N CB 0.930 39.479 38.487 0.103 0.000 1.136 92 N HN 0.467 nan 8.380 nan 0.000 0.481 93 I N 2.228 122.915 120.570 0.195 0.000 2.466 93 I HA 0.283 4.456 4.170 0.004 0.000 0.289 93 I C -0.581 175.636 176.117 0.166 0.000 1.026 93 I CA -0.822 60.511 61.300 0.055 0.000 1.078 93 I CB 1.890 39.920 38.000 0.050 0.000 1.249 93 I HN 0.220 nan 8.210 nan 0.000 0.429 94 L N 7.098 128.318 121.223 -0.004 0.000 2.294 94 L HA 0.551 4.893 4.340 0.004 0.000 0.283 94 L C -1.280 175.543 176.870 -0.077 0.000 1.015 94 L CA 0.034 54.941 54.840 0.112 0.000 0.831 94 L CB 0.725 42.840 42.059 0.094 0.000 1.217 94 L HN 0.237 nan 8.230 nan 0.000 0.420 95 F N 5.732 125.742 119.950 0.100 0.000 2.411 95 F HA 0.359 4.887 4.527 0.002 0.000 0.350 95 F C 0.850 176.663 175.800 0.022 0.000 1.114 95 F CA -0.310 57.702 58.000 0.020 0.000 1.135 95 F CB 1.077 40.091 39.000 0.022 0.000 1.120 95 F HN 0.373 nan 8.300 nan 0.000 0.495 96 L N 2.536 123.808 121.223 0.081 0.000 2.910 96 L HA 0.208 4.551 4.340 0.004 0.000 0.252 96 L C 0.013 176.871 176.870 -0.019 0.000 1.195 96 L CA -0.276 54.599 54.840 0.058 0.000 1.003 96 L CB -0.172 41.909 42.059 0.036 0.000 1.328 96 L HN 0.566 nan 8.230 nan 0.000 0.540 97 Q N 1.076 120.781 119.800 -0.157 0.000 2.315 97 Q HA 0.033 4.376 4.340 0.004 0.000 0.289 97 Q C 0.013 175.931 176.000 -0.136 0.000 1.044 97 Q CA 0.575 56.214 55.803 -0.272 0.000 0.920 97 Q CB 0.184 28.508 28.738 -0.692 0.000 1.214 97 Q HN 0.078 nan 8.270 nan 0.000 0.392 98 N N 1.042 119.707 118.700 -0.058 0.000 2.482 98 N HA 0.431 5.173 4.740 0.004 0.000 0.260 98 N C 0.402 175.933 175.510 0.035 0.000 1.236 98 N CA 1.057 54.112 53.050 0.008 0.000 0.938 98 N CB 0.577 39.074 38.487 0.016 0.000 1.128 98 N HN 0.722 nan 8.380 nan 0.000 0.448 99 G N 0.577 109.408 108.800 0.052 0.000 2.697 99 G HA2 -0.253 3.710 3.960 0.004 0.000 0.240 99 G HA3 -0.253 3.710 3.960 0.004 0.000 0.240 99 G C 0.151 175.078 174.900 0.045 0.000 1.346 99 G CA 0.237 45.363 45.100 0.042 0.000 0.887 99 G HN 0.542 nan 8.290 nan 0.000 0.569 100 M N 1.055 120.573 119.600 -0.136 0.000 2.410 100 M HA 0.271 4.754 4.480 0.004 0.000 0.376 100 M C 2.155 178.191 176.300 -0.439 0.000 1.051 100 M CA 0.657 55.684 55.300 -0.455 0.000 0.949 100 M CB 1.032 33.023 32.600 -1.014 0.000 1.577 100 M HN 0.821 nan 8.290 nan 0.000 0.560 101 G N 1.253 110.054 108.800 0.001 0.000 2.469 101 G HA2 -0.268 3.694 3.960 0.004 0.000 0.220 101 G HA3 -0.268 3.694 3.960 0.004 0.000 0.220 101 G C 1.245 176.236 174.900 0.153 0.000 1.136 101 G CA 1.317 46.525 45.100 0.179 0.000 0.759 101 G HN 0.657 nan 8.290 nan 0.000 0.562 102 H N 0.024 119.072 119.070 -0.036 0.000 2.546 102 H HA 0.143 4.701 4.556 0.004 0.000 0.277 102 H C 2.165 177.435 175.328 -0.096 0.000 1.004 102 H CA 0.381 56.393 56.048 -0.059 0.000 1.231 102 H CB -0.294 29.395 29.762 -0.123 0.000 1.382 102 H HN 0.267 nan 8.280 nan 0.000 0.580 103 I N 1.650 121.898 120.570 -0.537 0.000 2.286 103 I HA -0.185 3.988 4.170 0.004 0.000 0.245 103 I C 2.052 178.100 176.117 -0.115 0.000 1.104 103 I CA 0.901 61.927 61.300 -0.457 0.000 1.397 103 I CB -1.116 36.642 38.000 -0.402 0.000 1.072 103 I HN 0.295 nan 8.210 nan 0.000 0.417 104 H N 1.005 120.144 119.070 0.115 0.000 2.289 104 H HA -0.210 4.348 4.556 0.004 0.000 0.294 104 H C 1.991 177.352 175.328 0.054 0.000 1.095 104 H CA 1.942 58.066 56.048 0.127 0.000 1.256 104 H CB -0.047 29.799 29.762 0.139 0.000 1.359 104 H HN 0.350 nan 8.280 nan 0.000 0.487 105 D N 0.618 121.110 120.400 0.154 0.000 2.106 105 D HA -0.176 4.466 4.640 0.004 0.000 0.191 105 D C 2.311 178.563 176.300 -0.079 0.000 0.997 105 D CA 1.152 55.194 54.000 0.070 0.000 0.834 105 D CB -0.288 40.633 40.800 0.201 0.000 0.956 105 D HN 0.322 nan 8.370 nan 0.000 0.448 106 L N 0.784 121.917 121.223 -0.150 0.000 2.042 106 L HA -0.204 4.138 4.340 0.004 0.000 0.210 106 L C 2.552 179.393 176.870 -0.050 0.000 1.076 106 L CA 1.254 55.925 54.840 -0.281 0.000 0.749 106 L CB -0.271 41.339 42.059 -0.749 0.000 0.893 106 L HN -0.005 nan 8.230 nan 0.000 0.432 107 K N 0.294 120.758 120.400 0.106 0.000 2.059 107 K HA -0.225 4.097 4.320 0.004 0.000 0.212 107 K C 0.777 177.427 176.600 0.084 0.000 1.050 107 K CA 1.965 58.392 56.287 0.234 0.000 0.927 107 K CB -0.313 32.335 32.500 0.246 0.000 0.714 107 K HN 0.476 nan 8.250 nan 0.000 0.447 108 D N -1.590 118.783 120.400 -0.045 0.000 2.722 108 D HA -0.004 4.638 4.640 0.004 0.000 0.239 108 D C -0.872 175.080 176.300 -0.579 0.000 1.249 108 D CA -0.421 53.375 54.000 -0.339 0.000 0.830 108 D CB -0.432 40.365 40.800 -0.004 0.000 1.025 108 D HN 0.127 nan 8.370 nan 0.000 0.486 109 W N 2.179 123.051 121.300 -0.712 0.000 2.295 109 W HA 0.335 4.999 4.660 0.007 0.000 0.333 109 W C -0.980 175.216 176.519 -0.539 0.000 0.990 109 W CA -1.377 55.565 57.345 -0.671 0.000 1.453 109 W CB -0.194 28.791 29.460 -0.793 0.000 1.263 109 W HN 0.059 nan 8.180 nan 0.000 0.380 110 H N 4.572 123.505 119.070 -0.229 0.000 2.690 110 H HA 0.467 5.026 4.556 0.005 0.000 0.289 110 H C 0.301 175.347 175.328 -0.469 0.000 1.089 110 H CA -0.461 55.416 56.048 -0.286 0.000 1.299 110 H CB 0.546 30.228 29.762 -0.133 0.000 1.405 110 H HN 0.176 nan 8.280 nan 0.000 0.463 111 V N 0.073 119.676 119.914 -0.517 0.000 3.156 111 V HA 0.665 4.788 4.120 0.004 0.000 0.310 111 V C 1.063 176.918 176.094 -0.399 0.000 1.234 111 V CA -0.690 61.254 62.300 -0.594 0.000 1.065 111 V CB 1.658 32.840 31.823 -1.068 0.000 1.088 111 V HN 0.681 nan 8.190 nan 0.000 0.451 112 G N -1.782 106.770 108.800 -0.414 0.000 3.088 112 G HA2 0.160 4.123 3.960 0.004 0.000 0.217 112 G HA3 0.160 4.123 3.960 0.004 0.000 0.217 112 G C 0.435 175.220 174.900 -0.191 0.000 1.159 112 G CA -0.083 44.862 45.100 -0.259 0.000 0.760 112 G HN 0.734 nan 8.290 nan 0.000 0.550 113 H N 0.738 119.729 119.070 -0.132 0.000 2.757 113 H HA 0.241 4.799 4.556 0.004 0.000 0.370 113 H C 0.086 175.406 175.328 -0.013 0.000 1.172 113 H CA 0.105 56.129 56.048 -0.039 0.000 1.426 113 H CB 0.975 30.730 29.762 -0.013 0.000 1.438 113 H HN -0.045 nan 8.280 nan 0.000 0.612 114 S N 3.041 118.857 115.700 0.194 0.000 2.452 114 S HA 0.237 4.710 4.470 0.004 0.000 0.284 114 S C 0.471 175.075 174.600 0.007 0.000 1.171 114 S CA -0.662 57.585 58.200 0.078 0.000 1.064 114 S CB 0.200 63.505 63.200 0.175 0.000 0.967 114 S HN 0.269 nan 8.310 nan 0.000 0.484 115 I N 3.867 124.354 120.570 -0.138 0.000 2.359 115 I HA 0.421 4.593 4.170 0.004 0.000 0.294 115 I C -0.661 175.293 176.117 -0.271 0.000 0.987 115 I CA -0.698 60.605 61.300 0.005 0.000 1.225 115 I CB 0.597 38.686 38.000 0.148 0.000 1.366 115 I HN 0.568 nan 8.210 nan 0.000 0.466 116 Y N 4.363 124.860 120.300 0.329 0.000 2.499 116 Y HA 0.629 5.181 4.550 0.004 0.000 0.347 116 Y C 0.147 176.259 175.900 0.353 0.000 0.987 116 Y CA -1.093 57.235 58.100 0.379 0.000 1.044 116 Y CB 2.148 40.833 38.460 0.376 0.000 1.245 116 Y HN 0.376 nan 8.280 nan 0.000 0.461 117 V N -0.414 119.794 119.914 0.489 0.000 2.864 117 V HA 1.116 5.239 4.120 0.004 0.000 0.314 117 V C -0.266 176.091 176.094 0.438 0.000 1.073 117 V CA -0.557 61.975 62.300 0.387 0.000 0.956 117 V CB 1.461 33.422 31.823 0.229 0.000 1.023 117 V HN 0.970 nan 8.190 nan 0.000 0.435 118 G N 2.358 111.368 108.800 0.350 0.000 2.682 118 G HA2 0.767 4.729 3.960 0.004 0.000 0.290 118 G HA3 0.767 4.729 3.960 0.004 0.000 0.290 118 G C -1.314 173.708 174.900 0.202 0.000 1.425 118 G CA -0.494 44.790 45.100 0.306 0.000 0.807 118 G HN 1.554 nan 8.290 nan 0.000 0.482 119 I N -1.972 118.689 120.570 0.151 0.000 2.569 119 I HA 0.807 4.980 4.170 0.004 0.000 0.296 119 I C -1.024 175.130 176.117 0.062 0.000 1.028 119 I CA -1.346 60.011 61.300 0.094 0.000 1.082 119 I CB 2.392 40.432 38.000 0.067 0.000 1.264 119 I HN 0.204 nan 8.210 nan 0.000 0.429 120 V N 4.846 124.792 119.914 0.053 0.000 2.347 120 V HA 0.290 4.412 4.120 0.004 0.000 0.280 120 V C 0.543 176.653 176.094 0.027 0.000 1.021 120 V CA -0.142 62.193 62.300 0.059 0.000 0.847 120 V CB 0.938 32.819 31.823 0.098 0.000 0.990 120 V HN 0.869 nan 8.190 nan 0.000 0.444 121 E N 2.437 122.603 120.200 -0.057 0.000 2.474 121 E HA 0.128 4.480 4.350 0.004 0.000 0.195 121 E C 0.241 176.792 176.600 -0.081 0.000 1.039 121 E CA -0.182 56.168 56.400 -0.083 0.000 0.881 121 E CB 0.299 29.924 29.700 -0.125 0.000 0.970 121 E HN 0.710 nan 8.360 nan 0.000 0.486 122 H N 0.196 119.306 119.070 0.067 0.000 2.679 122 H HA 0.209 4.768 4.556 0.004 0.000 0.369 122 H C 0.547 175.958 175.328 0.137 0.000 1.178 122 H CA 0.451 56.588 56.048 0.148 0.000 1.419 122 H CB 0.963 30.848 29.762 0.204 0.000 1.458 122 H HN 0.074 nan 8.280 nan 0.000 0.605 123 G N -0.543 108.452 108.800 0.325 0.000 2.372 123 G HA2 0.545 4.508 3.960 0.004 0.000 0.323 123 G HA3 0.545 4.508 3.960 0.004 0.000 0.323 123 G C -1.015 174.046 174.900 0.269 0.000 1.152 123 G CA -0.228 45.009 45.100 0.228 0.000 0.906 123 G HN 0.734 nan 8.290 nan 0.000 0.460 124 A N 1.463 124.389 122.820 0.176 0.000 2.520 124 A HA 0.761 5.084 4.320 0.004 0.000 0.298 124 A C -1.229 176.411 177.584 0.093 0.000 1.051 124 A CA -0.517 51.603 52.037 0.138 0.000 0.690 124 A CB 2.056 21.107 19.000 0.085 0.000 1.281 124 A HN 1.114 nan 8.150 nan 0.000 0.402 125 V N 2.111 122.076 119.914 0.085 0.000 2.483 125 V HA 0.484 4.606 4.120 0.004 0.000 0.297 125 V C 0.308 176.436 176.094 0.056 0.000 1.027 125 V CA -0.652 61.684 62.300 0.061 0.000 0.855 125 V CB 1.572 33.428 31.823 0.055 0.000 0.995 125 V HN 0.970 nan 8.190 nan 0.000 0.424 126 R N 3.553 124.077 120.500 0.039 0.000 2.389 126 R HA 0.290 4.632 4.340 0.004 0.000 0.295 126 R C 0.594 176.917 176.300 0.039 0.000 1.075 126 R CA -0.291 55.830 56.100 0.034 0.000 1.005 126 R CB 0.634 30.944 30.300 0.017 0.000 0.987 126 R HN 0.576 nan 8.270 nan 0.000 0.452 127 K N 1.177 121.610 120.400 0.056 0.000 2.313 127 K HA 0.125 4.448 4.320 0.004 0.000 0.197 127 K C 0.315 176.940 176.600 0.042 0.000 1.061 127 K CA 0.696 57.017 56.287 0.057 0.000 0.980 127 K CB 0.659 33.225 32.500 0.109 0.000 0.888 127 K HN 0.746 nan 8.250 nan 0.000 0.502 128 S N -0.771 114.952 115.700 0.039 0.000 2.724 128 S HA 0.249 4.721 4.470 0.004 0.000 0.278 128 S C -0.068 174.539 174.600 0.011 0.000 1.190 128 S CA -0.621 57.592 58.200 0.022 0.000 0.860 128 S CB 0.725 63.941 63.200 0.027 0.000 1.206 128 S HN -0.177 nan 8.310 nan 0.000 0.507 129 D N 1.610 122.012 120.400 0.003 0.000 2.221 129 D HA 0.016 4.659 4.640 0.004 0.000 0.204 129 D C 1.656 177.950 176.300 -0.010 0.000 0.982 129 D CA 2.180 56.177 54.000 -0.005 0.000 0.857 129 D CB -0.260 40.537 40.800 -0.006 0.000 0.934 129 D HN 0.778 nan 8.370 nan 0.000 0.475 130 T N -3.652 110.897 114.554 -0.009 0.000 3.043 130 T HA 0.601 4.954 4.350 0.004 0.000 0.272 130 T C 0.329 175.008 174.700 -0.035 0.000 0.990 130 T CA -0.337 61.750 62.100 -0.022 0.000 0.897 130 T CB 0.688 69.541 68.868 -0.024 0.000 1.111 130 T HN 0.052 nan 8.240 nan 0.000 0.529 131 A N 0.745 123.557 122.820 -0.013 0.000 2.371 131 A HA 0.858 5.180 4.320 0.004 0.000 0.311 131 A C -1.104 176.496 177.584 0.026 0.000 1.068 131 A CA -0.819 51.210 52.037 -0.013 0.000 0.744 131 A CB 2.229 21.277 19.000 0.081 0.000 1.239 131 A HN 0.570 nan 8.150 nan 0.000 0.435 132 V N 1.577 121.490 119.914 -0.001 0.000 2.888 132 V HA 0.612 4.735 4.120 0.004 0.000 0.309 132 V C -1.844 174.312 176.094 0.102 0.000 1.114 132 V CA -0.591 61.731 62.300 0.037 0.000 0.940 132 V CB 2.158 33.968 31.823 -0.022 0.000 1.021 132 V HN 0.973 nan 8.190 nan 0.000 0.426 133 D N 3.131 123.623 120.400 0.152 0.000 2.303 133 D HA 0.278 4.920 4.640 0.004 0.000 0.236 133 D C -0.359 176.059 176.300 0.196 0.000 1.068 133 D CA 0.030 54.150 54.000 0.200 0.000 0.830 133 D CB 0.921 41.816 40.800 0.159 0.000 1.109 133 D HN 0.750 nan 8.370 nan 0.000 0.496 134 H N 2.948 122.079 119.070 0.103 0.000 3.092 134 H HA 0.122 4.680 4.556 0.005 0.000 0.263 134 H C 1.049 176.454 175.328 0.129 0.000 1.611 134 H CA -0.133 55.991 56.048 0.127 0.000 1.457 134 H CB 0.435 30.294 29.762 0.162 0.000 1.731 134 H HN 0.391 nan 8.280 nan 0.000 0.532 135 T N 0.113 114.828 114.554 0.269 0.000 3.043 135 T HA 0.102 4.454 4.350 0.004 0.000 0.263 135 T C 1.123 175.890 174.700 0.111 0.000 1.094 135 T CA 0.329 62.517 62.100 0.146 0.000 1.127 135 T CB 0.559 69.496 68.868 0.115 0.000 0.905 135 T HN 0.478 nan 8.240 nan 0.000 0.490 136 G N 1.315 110.221 108.800 0.175 0.000 2.702 136 G HA2 0.592 4.555 3.960 0.004 0.000 0.295 136 G HA3 0.592 4.555 3.960 0.004 0.000 0.295 136 G C -0.807 174.171 174.900 0.130 0.000 1.446 136 G CA -0.910 44.259 45.100 0.115 0.000 0.983 136 G HN 0.406 nan 8.290 nan 0.000 0.520 137 L N 3.704 124.923 121.223 -0.007 0.000 2.385 137 L HA 0.443 4.785 4.340 0.004 0.000 0.285 137 L C 1.140 178.044 176.870 0.056 0.000 1.125 137 L CA -0.182 54.653 54.840 -0.009 0.000 0.890 137 L CB 0.440 42.452 42.059 -0.079 0.000 1.251 137 L HN 0.651 nan 8.230 nan 0.000 0.445 138 G N 2.086 110.906 108.800 0.033 0.000 3.414 138 G HA2 0.869 4.831 3.960 0.004 0.000 0.189 138 G HA3 0.869 4.831 3.960 0.004 0.000 0.189 138 G C -0.913 173.615 174.900 -0.620 0.000 1.329 138 G CA 0.291 45.192 45.100 -0.332 0.000 0.851 138 G HN 0.650 nan 8.290 nan 0.000 0.671 139 A N -1.610 120.683 122.820 -0.879 0.000 2.564 139 A HA 0.710 5.032 4.320 0.004 0.000 0.291 139 A C -1.837 175.510 177.584 -0.395 0.000 1.102 139 A CA -0.524 51.215 52.037 -0.496 0.000 0.660 139 A CB 0.698 19.670 19.000 -0.045 0.000 1.283 139 A HN 0.567 nan 8.150 nan 0.000 0.430 140 I N 0.506 120.955 120.570 -0.201 0.000 2.509 140 I HA 0.436 4.608 4.170 0.004 0.000 0.293 140 I C -0.480 175.675 176.117 0.063 0.000 1.020 140 I CA -0.484 60.758 61.300 -0.097 0.000 1.088 140 I CB 2.279 40.149 38.000 -0.216 0.000 1.267 140 I HN 0.605 nan 8.210 nan 0.000 0.430 141 K N 6.554 127.026 120.400 0.119 0.000 2.316 141 K HA 0.562 4.884 4.320 0.004 0.000 0.251 141 K C -1.519 175.236 176.600 0.259 0.000 0.934 141 K CA -0.665 55.723 56.287 0.168 0.000 0.802 141 K CB 2.394 34.925 32.500 0.052 0.000 1.171 141 K HN 0.557 nan 8.250 nan 0.000 0.426 142 W N -0.147 121.223 121.300 0.117 0.000 3.062 142 W HA 0.735 5.397 4.660 0.004 0.000 0.336 142 W C -1.322 175.329 176.519 0.219 0.000 1.224 142 W CA -0.974 56.490 57.345 0.198 0.000 1.159 142 W CB 1.278 30.890 29.460 0.254 0.000 1.454 142 W HN 0.571 nan 8.180 nan 0.000 0.569 143 S N 0.137 116.104 115.700 0.444 0.000 2.596 143 S HA 0.733 5.205 4.470 0.004 0.000 0.270 143 S C -1.167 173.861 174.600 0.712 0.000 1.155 143 S CA -0.223 58.129 58.200 0.254 0.000 0.827 143 S CB 1.313 64.604 63.200 0.151 0.000 1.130 143 S HN 0.974 nan 8.310 nan 0.000 0.467 144 A N 1.729 124.947 122.820 0.664 0.000 2.340 144 A HA 0.706 5.029 4.320 0.004 0.000 0.268 144 A C -0.868 176.927 177.584 0.352 0.000 1.100 144 A CA -0.218 52.169 52.037 0.584 0.000 0.803 144 A CB -0.030 19.273 19.000 0.506 0.000 1.043 144 A HN 0.768 nan 8.150 nan 0.000 0.488 145 F N 1.177 121.084 119.950 -0.071 0.000 2.480 145 F HA 0.459 4.990 4.527 0.005 0.000 0.329 145 F C 0.546 176.255 175.800 -0.152 0.000 1.091 145 F CA -0.063 57.767 58.000 -0.283 0.000 0.972 145 F CB 1.394 40.141 39.000 -0.422 0.000 1.150 145 F HN 0.815 nan 8.300 nan 0.000 0.467 146 D N 4.240 124.350 120.400 -0.484 0.000 2.689 146 D HA -0.252 4.391 4.640 0.004 0.000 0.237 146 D C 0.024 176.292 176.300 -0.052 0.000 1.148 146 D CA 1.660 55.514 54.000 -0.242 0.000 0.656 146 D CB -0.977 39.746 40.800 -0.129 0.000 1.050 146 D HN 0.781 nan 8.370 nan 0.000 0.426 147 D N -3.366 117.037 120.400 0.005 0.000 3.079 147 D HA -0.220 4.422 4.640 0.004 0.000 0.214 147 D C 0.561 176.891 176.300 0.051 0.000 1.145 147 D CA 1.275 55.302 54.000 0.044 0.000 0.958 147 D CB -1.734 39.081 40.800 0.025 0.000 1.117 147 D HN 0.769 nan 8.370 nan 0.000 0.416 148 A N 0.527 123.354 122.820 0.013 0.000 2.507 148 A HA 0.213 4.535 4.320 0.004 0.000 0.235 148 A C 0.627 178.306 177.584 0.159 0.000 1.070 148 A CA 0.445 52.473 52.037 -0.014 0.000 0.768 148 A CB 0.347 19.099 19.000 -0.414 0.000 1.011 148 A HN 0.150 nan 8.150 nan 0.000 0.502 149 E N 1.839 122.180 120.200 0.236 0.000 2.194 149 E HA 0.374 4.727 4.350 0.004 0.000 0.284 149 E C -2.076 174.773 176.600 0.415 0.000 1.035 149 E CA -1.861 54.696 56.400 0.262 0.000 0.836 149 E CB 0.951 30.753 29.700 0.170 0.000 1.070 149 E HN 0.290 nan 8.360 nan 0.000 0.401 150 P HA -0.104 nan 4.420 nan 0.000 0.218 150 P C 0.444 177.866 177.300 0.202 0.000 1.148 150 P CA 0.967 64.300 63.100 0.388 0.000 0.822 150 P CB 0.264 31.927 31.700 -0.063 0.000 0.784 151 D N -0.842 119.611 120.400 0.089 0.000 2.309 151 D HA -0.115 4.528 4.640 0.004 0.000 0.212 151 D C 1.892 178.178 176.300 -0.024 0.000 0.968 151 D CA 0.641 54.652 54.000 0.018 0.000 0.882 151 D CB -0.230 40.576 40.800 0.010 0.000 0.918 151 D HN 0.004 nan 8.370 nan 0.000 0.503 152 R N -0.642 119.856 120.500 -0.003 0.000 2.127 152 R HA -0.033 4.309 4.340 0.004 0.000 0.238 152 R C 1.757 177.869 176.300 -0.312 0.000 1.134 152 R CA 0.766 56.812 56.100 -0.090 0.000 0.975 152 R CB -0.020 30.296 30.300 0.027 0.000 0.865 152 R HN 0.308 nan 8.270 nan 0.000 0.447 153 L N 0.033 120.969 121.223 -0.479 0.000 2.590 153 L HA 0.075 4.418 4.340 0.004 0.000 0.227 153 L C 1.229 177.716 176.870 -0.638 0.000 1.099 153 L CA -0.008 54.297 54.840 -0.892 0.000 0.872 153 L CB -0.190 40.935 42.059 -1.557 0.000 1.088 153 L HN 0.125 nan 8.230 nan 0.000 0.479 154 N N 1.199 119.767 118.700 -0.220 0.000 2.084 154 N HA -0.212 4.530 4.740 0.004 0.000 0.190 154 N C 1.853 177.306 175.510 -0.095 0.000 1.030 154 N CA 1.466 54.484 53.050 -0.054 0.000 0.849 154 N CB -0.049 38.435 38.487 -0.006 0.000 1.012 154 N HN 0.356 nan 8.380 nan 0.000 0.423 155 I N 0.799 121.295 120.570 -0.124 0.000 2.179 155 I HA -0.210 3.962 4.170 0.004 0.000 0.242 155 I C 1.866 177.944 176.117 -0.064 0.000 1.088 155 I CA 0.979 62.238 61.300 -0.068 0.000 1.357 155 I CB -0.089 37.882 38.000 -0.047 0.000 1.051 155 I HN 0.017 nan 8.210 nan 0.000 0.409 156 L N -0.006 121.073 121.223 -0.239 0.000 2.081 156 L HA -0.235 4.108 4.340 0.004 0.000 0.212 156 L C 1.620 178.503 176.870 0.022 0.000 1.080 156 L CA 1.399 56.058 54.840 -0.301 0.000 0.754 156 L CB -0.488 41.106 42.059 -0.774 0.000 0.893 156 L HN 0.273 nan 8.230 nan 0.000 0.433 157 F N -1.265 118.629 119.950 -0.094 0.000 2.653 157 F HA 0.124 4.653 4.527 0.004 0.000 0.304 157 F C 2.094 177.821 175.800 -0.122 0.000 1.092 157 F CA -0.502 57.443 58.000 -0.092 0.000 1.279 157 F CB -0.737 38.191 39.000 -0.120 0.000 1.044 157 F HN 0.080 nan 8.300 nan 0.000 0.564 158 Q N 0.268 120.073 119.800 0.007 0.000 2.077 158 Q HA -0.173 4.170 4.340 0.004 0.000 0.206 158 Q C -0.261 175.462 176.000 -0.462 0.000 0.989 158 Q CA 1.731 57.393 55.803 -0.236 0.000 0.853 158 Q CB 0.002 28.557 28.738 -0.305 0.000 0.907 158 Q HN 0.421 nan 8.270 nan 0.000 0.418 159 H N -0.386 118.580 119.070 -0.174 0.000 2.529 159 H HA 0.502 5.060 4.556 0.004 0.000 0.348 159 H C -1.287 173.599 175.328 -0.737 0.000 1.079 159 H CA -0.803 55.042 56.048 -0.338 0.000 1.198 159 H CB 1.690 31.300 29.762 -0.254 0.000 1.521 159 H HN 0.159 nan 8.280 nan 0.000 0.514 160 N N -0.338 118.183 118.700 -0.299 0.000 2.525 160 N HA 0.095 4.837 4.740 0.004 0.000 0.270 160 N C -1.336 174.293 175.510 0.200 0.000 1.321 160 N CA -0.904 52.064 53.050 -0.137 0.000 0.797 160 N CB 1.566 40.074 38.487 0.035 0.000 1.529 160 N HN 0.564 nan 8.380 nan 0.000 0.491 161 H N 0.451 119.730 119.070 0.350 0.000 2.871 161 H HA -0.010 4.548 4.556 0.004 0.000 0.355 161 H C 0.877 176.319 175.328 0.189 0.000 1.092 161 H CA 1.056 57.289 56.048 0.309 0.000 1.420 161 H CB 0.951 30.956 29.762 0.405 0.000 1.400 161 H HN 0.773 nan 8.280 nan 0.000 0.604 162 S N 2.338 117.887 115.700 -0.253 0.000 2.469 162 S HA -0.133 4.339 4.470 0.004 0.000 0.238 162 S C 0.811 175.509 174.600 0.165 0.000 0.998 162 S CA 1.262 59.439 58.200 -0.038 0.000 0.957 162 S CB 0.174 63.314 63.200 -0.098 0.000 0.764 162 S HN 0.623 nan 8.310 nan 0.000 0.514 163 D N -0.155 120.529 120.400 0.473 0.000 2.339 163 D HA 0.224 4.867 4.640 0.004 0.000 0.217 163 D C -0.441 176.008 176.300 0.249 0.000 1.050 163 D CA 0.187 54.400 54.000 0.354 0.000 0.856 163 D CB 0.017 41.055 40.800 0.398 0.000 0.922 163 D HN 0.486 nan 8.370 nan 0.000 0.518 164 F N 1.808 121.730 119.950 -0.046 0.000 2.577 164 F HA 0.279 4.808 4.527 0.004 0.000 0.342 164 F C -2.490 173.294 175.800 -0.026 0.000 1.479 164 F CA -2.371 55.522 58.000 -0.178 0.000 1.110 164 F CB 1.002 39.672 39.000 -0.551 0.000 1.306 164 F HN -0.244 nan 8.300 nan 0.000 0.554 165 P HA 0.326 nan 4.420 nan 0.000 0.277 165 P C -0.559 176.532 177.300 -0.349 0.000 1.240 165 P CA -0.022 62.964 63.100 -0.191 0.000 0.798 165 P CB 2.166 33.793 31.700 -0.122 0.000 0.979 166 I N 2.144 122.440 120.570 -0.455 0.000 2.447 166 I HA 0.313 4.485 4.170 0.004 0.000 0.287 166 I C -0.665 175.290 176.117 -0.271 0.000 1.023 166 I CA -0.770 60.334 61.300 -0.327 0.000 1.083 166 I CB 1.364 39.107 38.000 -0.427 0.000 1.245 166 I HN 0.268 nan 8.210 nan 0.000 0.434 167 Y N 5.173 125.527 120.300 0.090 0.000 2.393 167 Y HA 0.386 4.938 4.550 0.004 0.000 0.341 167 Y C -0.365 175.510 175.900 -0.041 0.000 0.988 167 Y CA -0.725 57.411 58.100 0.060 0.000 1.078 167 Y CB 1.695 40.139 38.460 -0.028 0.000 1.203 167 Y HN 0.417 nan 8.280 nan 0.000 0.453 168 Y N 2.754 122.961 120.300 -0.155 0.000 2.310 168 Y HA 0.460 5.013 4.550 0.004 0.000 0.326 168 Y C -0.530 175.154 175.900 -0.361 0.000 1.151 168 Y CA -0.777 56.897 58.100 -0.710 0.000 1.195 168 Y CB 0.858 38.931 38.460 -0.644 0.000 1.210 168 Y HN 0.618 nan 8.280 nan 0.000 0.483 169 E N 2.940 122.391 120.200 -1.249 0.000 2.266 169 E HA 0.196 4.548 4.350 0.004 0.000 0.268 169 E C -0.056 175.852 176.600 -1.153 0.000 0.879 169 E CA -0.602 55.276 56.400 -0.870 0.000 0.762 169 E CB 2.152 31.609 29.700 -0.405 0.000 1.199 169 E HN 0.739 nan 8.360 nan 0.000 0.422 170 T N 0.401 114.579 114.554 -0.627 0.000 2.857 170 T HA -0.100 4.253 4.350 0.004 0.000 0.266 170 T C 0.318 174.943 174.700 -0.124 0.000 1.048 170 T CA 1.084 63.012 62.100 -0.288 0.000 1.139 170 T CB 0.018 68.873 68.868 -0.022 0.000 0.874 170 T HN 0.306 nan 8.240 nan 0.000 0.455 171 D N 0.914 121.237 120.400 -0.130 0.000 2.412 171 D HA 0.075 4.718 4.640 0.004 0.000 0.224 171 D C 0.950 177.223 176.300 -0.044 0.000 1.093 171 D CA -0.894 53.060 54.000 -0.078 0.000 0.850 171 D CB 0.406 41.146 40.800 -0.100 0.000 1.046 171 D HN 0.407 nan 8.370 nan 0.000 0.507 172 W N 3.998 125.320 121.300 0.036 0.000 2.402 172 W HA -0.192 4.471 4.660 0.005 0.000 0.286 172 W C 0.850 177.431 176.519 0.102 0.000 1.221 172 W CA 0.211 57.611 57.345 0.092 0.000 1.257 172 W CB -0.954 28.631 29.460 0.210 0.000 1.120 172 W HN 0.427 nan 8.180 nan 0.000 0.551 173 Y N 2.194 121.873 120.300 -1.035 0.000 2.200 173 Y HA -0.090 4.462 4.550 0.004 0.000 0.290 173 Y C 3.117 178.777 175.900 -0.400 0.000 1.137 173 Y CA 2.739 60.185 58.100 -1.089 0.000 1.163 173 Y CB -0.754 36.969 38.460 -1.229 0.000 0.988 173 Y HN -0.192 nan 8.280 nan 0.000 0.518 174 R N -0.366 119.992 120.500 -0.237 0.000 2.081 174 R HA -0.177 4.166 4.340 0.004 0.000 0.235 174 R C 2.184 178.391 176.300 -0.155 0.000 1.131 174 R CA 1.466 57.464 56.100 -0.170 0.000 0.960 174 R CB -0.590 29.653 30.300 -0.096 0.000 0.856 174 R HN 0.430 nan 8.270 nan 0.000 0.436 175 L N 1.018 122.181 121.223 -0.101 0.000 1.970 175 L HA -0.203 4.139 4.340 0.004 0.000 0.212 175 L C 1.910 178.760 176.870 -0.033 0.000 1.071 175 L CA 1.851 56.666 54.840 -0.041 0.000 0.751 175 L CB -0.563 41.516 42.059 0.034 0.000 0.889 175 L HN 0.194 nan 8.230 nan 0.000 0.432 176 L N -0.921 120.298 121.223 -0.006 0.000 2.056 176 L HA -0.159 4.184 4.340 0.004 0.000 0.207 176 L C 2.515 179.302 176.870 -0.137 0.000 1.078 176 L CA 1.729 56.561 54.840 -0.013 0.000 0.749 176 L CB -1.399 40.722 42.059 0.103 0.000 0.901 176 L HN 0.542 nan 8.230 nan 0.000 0.433 177 T N -3.167 111.206 114.554 -0.301 0.000 2.951 177 T HA -0.051 4.302 4.350 0.004 0.000 0.268 177 T C 1.910 176.531 174.700 -0.133 0.000 1.073 177 T CA 0.862 62.791 62.100 -0.285 0.000 1.134 177 T CB -0.552 68.017 68.868 -0.498 0.000 0.884 177 T HN 0.367 nan 8.240 nan 0.000 0.479 178 G N 1.267 110.001 108.800 -0.110 0.000 2.422 178 G HA2 -0.146 3.817 3.960 0.004 0.000 0.218 178 G HA3 -0.146 3.817 3.960 0.004 0.000 0.218 178 G C 1.589 176.479 174.900 -0.017 0.000 1.146 178 G CA 0.793 45.866 45.100 -0.044 0.000 0.769 178 G HN 0.558 nan 8.290 nan 0.000 0.547 179 K N -0.268 120.116 120.400 -0.026 0.000 2.044 179 K HA 0.164 4.486 4.320 0.004 0.000 0.204 179 K C 2.450 179.056 176.600 0.011 0.000 1.049 179 K CA 0.499 56.783 56.287 -0.004 0.000 0.945 179 K CB -0.230 32.270 32.500 -0.001 0.000 0.724 179 K HN 0.266 nan 8.250 nan 0.000 0.440 180 L N 1.396 122.615 121.223 -0.007 0.000 2.043 180 L HA -0.211 4.131 4.340 0.004 0.000 0.212 180 L C 2.324 179.225 176.870 0.051 0.000 1.075 180 L CA 1.141 55.988 54.840 0.011 0.000 0.752 180 L CB -0.306 41.736 42.059 -0.028 0.000 0.891 180 L HN 0.253 nan 8.230 nan 0.000 0.432 181 I N -1.353 119.249 120.570 0.054 0.000 2.226 181 I HA -0.228 3.944 4.170 0.004 0.000 0.245 181 I C 2.162 178.375 176.117 0.160 0.000 1.100 181 I CA 1.427 62.794 61.300 0.111 0.000 1.374 181 I CB -0.176 37.907 38.000 0.137 0.000 1.057 181 I HN 0.037 nan 8.210 nan 0.000 0.413 182 V N 1.327 121.313 119.914 0.121 0.000 2.295 182 V HA -0.286 3.837 4.120 0.004 0.000 0.246 182 V C 2.324 178.480 176.094 0.102 0.000 1.049 182 V CA 2.200 64.566 62.300 0.110 0.000 1.024 182 V CB -1.075 30.784 31.823 0.061 0.000 0.648 182 V HN 0.460 nan 8.190 nan 0.000 0.447 183 N N 0.367 119.116 118.700 0.083 0.000 2.171 183 N HA -0.059 4.683 4.740 0.004 0.000 0.184 183 N C 1.891 177.461 175.510 0.099 0.000 1.021 183 N CA 1.552 54.648 53.050 0.077 0.000 0.854 183 N CB -0.520 38.005 38.487 0.063 0.000 0.994 183 N HN 0.472 nan 8.380 nan 0.000 0.426 184 A N 0.410 123.298 122.820 0.114 0.000 1.940 184 A HA -0.147 4.175 4.320 0.004 0.000 0.219 184 A C 2.557 180.237 177.584 0.160 0.000 1.176 184 A CA 1.300 53.417 52.037 0.133 0.000 0.631 184 A CB -0.920 18.158 19.000 0.130 0.000 0.814 184 A HN 0.432 nan 8.150 nan 0.000 0.446 185 C N -1.302 118.110 119.300 0.187 0.000 2.467 185 C HA 0.163 4.626 4.460 0.004 0.000 0.279 185 C C 2.481 177.587 174.990 0.195 0.000 1.347 185 C CA 0.706 59.864 59.018 0.234 0.000 1.748 185 C CB -1.088 26.848 27.740 0.327 0.000 1.977 185 C HN 0.616 nan 8.230 nan 0.000 0.501 186 I N 0.714 121.370 120.570 0.143 0.000 2.685 186 I HA -0.001 4.171 4.170 0.004 0.000 0.251 186 I C 2.019 178.182 176.117 0.076 0.000 1.102 186 I CA 0.812 62.173 61.300 0.101 0.000 1.442 186 I CB -0.454 37.590 38.000 0.073 0.000 1.194 186 I HN 0.194 nan 8.210 nan 0.000 0.448 187 N N 1.286 120.030 118.700 0.074 0.000 2.084 187 N HA -0.112 4.631 4.740 0.004 0.000 0.190 187 N C -0.922 174.614 175.510 0.042 0.000 1.030 187 N CA 1.519 54.600 53.050 0.052 0.000 0.849 187 N CB -1.774 36.745 38.487 0.054 0.000 1.012 187 N HN 0.208 nan 8.380 nan 0.000 0.423 188 P HA -0.054 nan 4.420 nan 0.000 0.216 188 P C 1.434 178.742 177.300 0.013 0.000 1.153 188 P CA 0.756 63.883 63.100 0.046 0.000 0.848 188 P CB 0.077 31.835 31.700 0.097 0.000 0.787 189 L N -0.506 120.737 121.223 0.034 0.000 2.017 189 L HA -0.167 4.176 4.340 0.004 0.000 0.208 189 L C 2.501 179.315 176.870 -0.094 0.000 1.073 189 L CA 2.578 57.396 54.840 -0.038 0.000 0.745 189 L CB -2.233 39.832 42.059 0.009 0.000 0.894 189 L HN 0.097 nan 8.230 nan 0.000 0.432 190 T N -3.415 111.112 114.554 -0.046 0.000 2.867 190 T HA -0.117 4.235 4.350 0.004 0.000 0.268 190 T C 1.918 176.587 174.700 -0.052 0.000 1.057 190 T CA 0.909 62.979 62.100 -0.051 0.000 1.136 190 T CB -0.590 68.270 68.868 -0.014 0.000 0.874 190 T HN 0.260 nan 8.240 nan 0.000 0.466 191 A N 1.514 124.309 122.820 -0.041 0.000 1.898 191 A HA 0.217 4.540 4.320 0.004 0.000 0.216 191 A C 2.383 179.928 177.584 -0.065 0.000 1.181 191 A CA 1.151 53.162 52.037 -0.043 0.000 0.620 191 A CB -0.737 18.243 19.000 -0.034 0.000 0.819 191 A HN 0.529 nan 8.150 nan 0.000 0.442 192 L N -0.994 120.176 121.223 -0.088 0.000 2.127 192 L HA 0.011 4.353 4.340 0.004 0.000 0.203 192 L C 2.295 179.096 176.870 -0.115 0.000 1.080 192 L CA 0.608 55.385 54.840 -0.105 0.000 0.768 192 L CB -0.345 41.638 42.059 -0.126 0.000 0.924 192 L HN 0.302 nan 8.230 nan 0.000 0.444 193 L N -0.872 120.252 121.223 -0.164 0.000 2.395 193 L HA -0.049 4.293 4.340 0.004 0.000 0.218 193 L C 0.515 177.326 176.870 -0.099 0.000 1.130 193 L CA 0.235 54.959 54.840 -0.194 0.000 0.826 193 L CB -0.310 41.512 42.059 -0.394 0.000 0.941 193 L HN 0.344 nan 8.230 nan 0.000 0.451 194 Q N 0.328 120.084 119.800 -0.073 0.000 2.452 194 Q HA -0.164 4.178 4.340 0.004 0.000 0.318 194 Q C -0.634 175.354 176.000 -0.020 0.000 1.386 194 Q CA 0.423 56.203 55.803 -0.037 0.000 0.872 194 Q CB -1.772 26.951 28.738 -0.025 0.000 1.151 194 Q HN 0.466 nan 8.270 nan 0.000 0.417 195 V N -3.551 116.349 119.914 -0.024 0.000 3.074 195 V HA 0.730 4.852 4.120 0.004 0.000 0.314 195 V C 0.060 176.160 176.094 0.010 0.000 1.117 195 V CA -1.453 60.852 62.300 0.009 0.000 1.014 195 V CB 2.191 34.039 31.823 0.041 0.000 1.057 195 V HN -0.030 nan 8.190 nan 0.000 0.438 196 K N 2.160 122.574 120.400 0.023 0.000 2.319 196 K HA 0.286 4.608 4.320 0.004 0.000 0.265 196 K C 1.018 177.633 176.600 0.025 0.000 1.000 196 K CA -0.042 56.257 56.287 0.020 0.000 0.943 196 K CB 0.189 32.702 32.500 0.021 0.000 0.950 196 K HN 0.765 nan 8.250 nan 0.000 0.485 197 N N 1.198 119.909 118.700 0.019 0.000 2.133 197 N HA -0.180 4.563 4.740 0.004 0.000 0.193 197 N C 1.635 177.162 175.510 0.027 0.000 1.012 197 N CA 1.845 54.908 53.050 0.022 0.000 0.871 197 N CB -0.411 38.084 38.487 0.013 0.000 1.011 197 N HN 0.800 nan 8.380 nan 0.000 0.435 198 G N 0.824 109.637 108.800 0.023 0.000 2.432 198 G HA2 -0.218 3.745 3.960 0.004 0.000 0.219 198 G HA3 -0.218 3.745 3.960 0.004 0.000 0.219 198 G C 1.258 176.184 174.900 0.042 0.000 1.135 198 G CA 0.485 45.598 45.100 0.020 0.000 0.767 198 G HN 0.423 nan 8.290 nan 0.000 0.550 199 E N 0.244 120.485 120.200 0.068 0.000 2.338 199 E HA 0.006 4.359 4.350 0.004 0.000 0.197 199 E C 2.329 179.046 176.600 0.194 0.000 1.007 199 E CA 0.111 56.581 56.400 0.118 0.000 0.849 199 E CB -0.137 29.652 29.700 0.148 0.000 0.774 199 E HN 0.435 nan 8.360 nan 0.000 0.506 200 L N 0.448 121.766 121.223 0.159 0.000 2.201 200 L HA -0.145 4.198 4.340 0.004 0.000 0.212 200 L C 2.246 179.207 176.870 0.152 0.000 1.105 200 L CA 0.809 55.765 54.840 0.194 0.000 0.775 200 L CB -0.299 41.836 42.059 0.127 0.000 0.913 200 L HN 0.187 nan 8.230 nan 0.000 0.440 201 L N -1.345 119.923 121.223 0.075 0.000 2.209 201 L HA -0.032 4.310 4.340 0.004 0.000 0.207 201 L C 2.194 179.080 176.870 0.027 0.000 1.094 201 L CA 0.842 55.699 54.840 0.028 0.000 0.790 201 L CB -0.465 41.581 42.059 -0.022 0.000 0.932 201 L HN 0.131 nan 8.230 nan 0.000 0.447 202 T N -1.460 113.113 114.554 0.031 0.000 3.057 202 T HA 0.021 4.373 4.350 0.004 0.000 0.254 202 T C 0.723 175.410 174.700 -0.022 0.000 1.094 202 T CA 0.429 62.531 62.100 0.005 0.000 1.088 202 T CB 0.078 68.950 68.868 0.006 0.000 0.934 202 T HN 0.143 nan 8.240 nan 0.000 0.497 203 T N 3.467 118.002 114.554 -0.031 0.000 2.738 203 T HA 0.247 4.600 4.350 0.004 0.000 0.298 203 T C -1.885 172.755 174.700 -0.100 0.000 0.962 203 T CA -1.340 60.658 62.100 -0.170 0.000 0.972 203 T CB 1.698 70.259 68.868 -0.511 0.000 0.928 203 T HN -0.039 nan 8.240 nan 0.000 0.474 204 P HA -0.129 nan 4.420 nan 0.000 0.216 204 P C 1.511 178.830 177.300 0.031 0.000 1.150 204 P CA 0.764 63.861 63.100 -0.004 0.000 0.843 204 P CB 0.137 31.831 31.700 -0.011 0.000 0.787 205 A N -1.687 121.114 122.820 -0.031 0.000 1.930 205 A HA -0.205 4.117 4.320 0.004 0.000 0.217 205 A C 1.938 179.684 177.584 0.270 0.000 1.175 205 A CA 1.311 53.393 52.037 0.075 0.000 0.627 205 A CB -1.684 17.327 19.000 0.018 0.000 0.815 205 A HN 0.098 nan 8.150 nan 0.000 0.443 206 Y N -0.862 119.500 120.300 0.103 0.000 2.200 206 Y HA -0.083 4.470 4.550 0.005 0.000 0.290 206 Y C 2.207 178.218 175.900 0.185 0.000 1.137 206 Y CA 0.571 58.743 58.100 0.120 0.000 1.163 206 Y CB -1.230 37.270 38.460 0.066 0.000 0.988 206 Y HN 0.303 nan 8.280 nan 0.000 0.518 207 L N 0.500 121.915 121.223 0.319 0.000 2.042 207 L HA -0.173 4.169 4.340 0.004 0.000 0.210 207 L C 2.369 179.430 176.870 0.319 0.000 1.076 207 L CA 2.083 57.097 54.840 0.291 0.000 0.749 207 L CB -1.092 41.087 42.059 0.200 0.000 0.893 207 L HN 0.123 nan 8.230 nan 0.000 0.432 208 A N -1.255 121.712 122.820 0.246 0.000 1.902 208 A HA -0.264 4.059 4.320 0.004 0.000 0.217 208 A C 2.299 179.974 177.584 0.151 0.000 1.181 208 A CA 1.885 54.025 52.037 0.172 0.000 0.623 208 A CB -1.160 17.917 19.000 0.129 0.000 0.818 208 A HN 0.536 nan 8.150 nan 0.000 0.443 209 F N -0.367 119.644 119.950 0.102 0.000 2.113 209 F HA -0.150 4.380 4.527 0.004 0.000 0.297 209 F C 2.393 178.225 175.800 0.054 0.000 1.103 209 F CA 2.058 60.096 58.000 0.064 0.000 1.248 209 F CB -0.145 38.936 39.000 0.135 0.000 0.999 209 F HN 0.262 nan 8.300 nan 0.000 0.475 210 M N 0.248 120.097 119.600 0.415 0.000 2.149 210 M HA -0.270 4.213 4.480 0.004 0.000 0.261 210 M C 2.259 178.677 176.300 0.196 0.000 1.064 210 M CA 1.830 57.345 55.300 0.359 0.000 1.102 210 M CB -0.282 32.565 32.600 0.412 0.000 1.369 210 M HN 0.106 nan 8.290 nan 0.000 0.408 211 K N 0.304 120.725 120.400 0.036 0.000 2.057 211 K HA -0.156 4.167 4.320 0.004 0.000 0.207 211 K C 1.764 178.164 176.600 -0.333 0.000 1.049 211 K CA 1.412 57.408 56.287 -0.485 0.000 0.931 211 K CB -0.206 32.001 32.500 -0.488 0.000 0.714 211 K HN 0.407 nan 8.250 nan 0.000 0.440 212 L N 0.381 121.401 121.223 -0.338 0.000 2.042 212 L HA -0.216 4.127 4.340 0.004 0.000 0.210 212 L C 2.345 178.957 176.870 -0.430 0.000 1.076 212 L CA 0.983 55.514 54.840 -0.515 0.000 0.749 212 L CB -0.466 40.993 42.059 -1.000 0.000 0.893 212 L HN 0.025 nan 8.230 nan 0.000 0.432 213 V N -0.440 119.295 119.914 -0.299 0.000 2.295 213 V HA -0.317 3.806 4.120 0.004 0.000 0.246 213 V C 2.244 178.322 176.094 -0.027 0.000 1.049 213 V CA 2.007 64.257 62.300 -0.082 0.000 1.024 213 V CB -0.680 31.207 31.823 0.106 0.000 0.648 213 V HN 0.366 nan 8.190 nan 0.000 0.447 214 F N 1.130 121.009 119.950 -0.120 0.000 2.069 214 F HA -0.269 4.261 4.527 0.004 0.000 0.298 214 F C 2.547 178.261 175.800 -0.142 0.000 1.113 214 F CA 2.200 60.144 58.000 -0.094 0.000 1.214 214 F CB -0.437 38.447 39.000 -0.192 0.000 0.978 214 F HN 0.143 nan 8.300 nan 0.000 0.474 215 Q N 0.068 119.728 119.800 -0.234 0.000 2.096 215 Q HA -0.239 4.103 4.340 0.004 0.000 0.204 215 Q C 2.160 177.995 176.000 -0.276 0.000 0.982 215 Q CA 2.137 57.772 55.803 -0.281 0.000 0.850 215 Q CB -0.342 28.295 28.738 -0.168 0.000 0.901 215 Q HN 0.604 nan 8.270 nan 0.000 0.422 216 E N 0.376 120.457 120.200 -0.199 0.000 2.031 216 E HA -0.201 4.151 4.350 0.004 0.000 0.193 216 E C 1.968 178.476 176.600 -0.152 0.000 0.994 216 E CA 1.111 57.432 56.400 -0.132 0.000 0.800 216 E CB -0.150 29.519 29.700 -0.052 0.000 0.752 216 E HN 0.366 nan 8.360 nan 0.000 0.447 217 A N 0.742 123.455 122.820 -0.179 0.000 1.929 217 A HA -0.174 4.149 4.320 0.004 0.000 0.216 217 A C 2.378 179.826 177.584 -0.227 0.000 1.176 217 A CA 1.203 53.154 52.037 -0.144 0.000 0.628 217 A CB -0.978 17.976 19.000 -0.077 0.000 0.816 217 A HN 0.506 nan 8.150 nan 0.000 0.444 218 C N -0.283 118.732 119.300 -0.475 0.000 2.425 218 C HA -0.076 4.386 4.460 0.004 0.000 0.277 218 C C 2.765 177.613 174.990 -0.237 0.000 1.280 218 C CA 1.541 60.267 59.018 -0.486 0.000 1.744 218 C CB -1.270 25.870 27.740 -1.000 0.000 1.989 218 C HN 0.669 nan 8.230 nan 0.000 0.491 219 R N 0.219 120.592 120.500 -0.211 0.000 2.062 219 R HA -0.004 4.339 4.340 0.004 0.000 0.229 219 R C 2.224 178.481 176.300 -0.071 0.000 1.128 219 R CA 1.952 57.982 56.100 -0.118 0.000 0.960 219 R CB -0.391 29.845 30.300 -0.108 0.000 0.855 219 R HN 0.619 nan 8.270 nan 0.000 0.432 220 I N 0.937 121.465 120.570 -0.071 0.000 2.264 220 I HA -0.287 3.886 4.170 0.004 0.000 0.248 220 I C 1.863 177.989 176.117 0.015 0.000 1.111 220 I CA 1.239 62.517 61.300 -0.037 0.000 1.382 220 I CB -0.091 37.883 38.000 -0.044 0.000 1.060 220 I HN 0.247 nan 8.210 nan 0.000 0.418 221 L N 0.256 121.496 121.223 0.029 0.000 2.558 221 L HA 0.027 4.369 4.340 0.004 0.000 0.225 221 L C 0.400 177.373 176.870 0.171 0.000 1.128 221 L CA 0.213 55.131 54.840 0.131 0.000 0.868 221 L CB -0.229 41.869 42.059 0.066 0.000 1.006 221 L HN 0.194 nan 8.230 nan 0.000 0.454 222 K N 0.627 121.063 120.400 0.060 0.000 3.150 222 K HA -0.169 4.154 4.320 0.004 0.000 0.267 222 K C -0.382 176.257 176.600 0.065 0.000 1.028 222 K CA 0.242 56.552 56.287 0.038 0.000 0.753 222 K CB -2.160 30.352 32.500 0.021 0.000 1.288 222 K HN 0.250 nan 8.250 nan 0.000 0.473 223 L N 0.982 122.229 121.223 0.040 0.000 2.456 223 L HA 0.016 4.358 4.340 0.004 0.000 0.272 223 L C 2.013 178.908 176.870 0.043 0.000 1.189 223 L CA 0.046 54.917 54.840 0.051 0.000 0.846 223 L CB 0.415 42.492 42.059 0.031 0.000 1.111 223 L HN 0.270 nan 8.230 nan 0.000 0.475 224 E N 1.430 121.658 120.200 0.045 0.000 2.031 224 E HA -0.155 4.198 4.350 0.004 0.000 0.193 224 E C 0.543 177.167 176.600 0.039 0.000 0.994 224 E CA 1.096 57.514 56.400 0.030 0.000 0.800 224 E CB 0.093 29.805 29.700 0.019 0.000 0.752 224 E HN 0.461 nan 8.360 nan 0.000 0.447 225 N N 0.518 119.254 118.700 0.060 0.000 2.626 225 N HA 0.021 4.764 4.740 0.004 0.000 0.249 225 N C -0.079 175.509 175.510 0.130 0.000 1.021 225 N CA 0.040 53.135 53.050 0.074 0.000 0.886 225 N CB 0.865 39.387 38.487 0.059 0.000 1.149 225 N HN 0.080 nan 8.380 nan 0.000 0.517 226 E N 1.882 122.167 120.200 0.141 0.000 2.021 226 E HA -0.314 4.038 4.350 0.004 0.000 0.200 226 E C 1.200 177.994 176.600 0.323 0.000 1.015 226 E CA 2.038 58.589 56.400 0.253 0.000 0.824 226 E CB 0.071 29.882 29.700 0.185 0.000 0.762 226 E HN 0.772 nan 8.360 nan 0.000 0.454 227 E N 1.573 121.894 120.200 0.202 0.000 2.130 227 E HA -0.263 4.089 4.350 0.004 0.000 0.196 227 E C 2.117 178.804 176.600 0.144 0.000 0.998 227 E CA 1.471 57.979 56.400 0.179 0.000 0.806 227 E CB -0.200 29.570 29.700 0.117 0.000 0.738 227 E HN 0.026 nan 8.360 nan 0.000 0.459 228 K N 1.507 121.976 120.400 0.115 0.000 2.057 228 K HA -0.060 4.262 4.320 0.004 0.000 0.206 228 K C 2.128 178.780 176.600 0.086 0.000 1.050 228 K CA 1.473 57.803 56.287 0.071 0.000 0.935 228 K CB -0.358 32.174 32.500 0.053 0.000 0.715 228 K HN 0.224 nan 8.250 nan 0.000 0.439 229 A N 1.219 124.149 122.820 0.183 0.000 1.972 229 A HA -0.164 4.158 4.320 0.004 0.000 0.219 229 A C 2.104 179.802 177.584 0.189 0.000 1.169 229 A CA 1.179 53.370 52.037 0.257 0.000 0.635 229 A CB -1.122 18.139 19.000 0.434 0.000 0.810 229 A HN 0.740 nan 8.150 nan 0.000 0.446 230 W N 0.679 121.810 121.300 -0.281 0.000 2.453 230 W HA -0.088 4.574 4.660 0.004 0.000 0.289 230 W C 1.584 177.877 176.519 -0.378 0.000 1.215 230 W CA 1.112 57.964 57.345 -0.821 0.000 1.297 230 W CB 0.069 28.947 29.460 -0.970 0.000 1.113 230 W HN 0.377 nan 8.180 nan 0.000 0.551 231 E N 0.662 120.706 120.200 -0.260 0.000 2.085 231 E HA -0.268 4.085 4.350 0.004 0.000 0.194 231 E C 2.028 178.468 176.600 -0.266 0.000 0.994 231 E CA 1.385 57.599 56.400 -0.311 0.000 0.801 231 E CB -0.541 29.074 29.700 -0.142 0.000 0.743 231 E HN 0.381 nan 8.360 nan 0.000 0.453 232 R N 0.719 121.130 120.500 -0.148 0.000 2.075 232 R HA -0.092 4.250 4.340 0.004 0.000 0.232 232 R C 2.442 178.673 176.300 -0.116 0.000 1.126 232 R CA 0.999 57.041 56.100 -0.097 0.000 0.963 232 R CB -0.134 30.153 30.300 -0.021 0.000 0.858 232 R HN -0.033 nan 8.270 nan 0.000 0.435 233 V N 1.297 121.143 119.914 -0.113 0.000 2.287 233 V HA -0.308 3.814 4.120 0.004 0.000 0.248 233 V C 2.283 178.245 176.094 -0.220 0.000 1.053 233 V CA 2.076 64.324 62.300 -0.087 0.000 1.027 233 V CB -0.509 31.346 31.823 0.054 0.000 0.646 233 V HN 0.479 nan 8.190 nan 0.000 0.447 234 Q N -0.508 119.017 119.800 -0.459 0.000 2.119 234 Q HA -0.108 4.234 4.340 0.004 0.000 0.201 234 Q C 2.402 178.247 176.000 -0.259 0.000 0.972 234 Q CA 1.569 57.102 55.803 -0.449 0.000 0.847 234 Q CB -0.382 27.943 28.738 -0.688 0.000 0.903 234 Q HN 0.684 nan 8.270 nan 0.000 0.433 235 A N 0.446 123.130 122.820 -0.227 0.000 1.873 235 A HA -0.126 4.197 4.320 0.004 0.000 0.215 235 A C 2.317 179.838 177.584 -0.104 0.000 1.186 235 A CA 1.231 53.180 52.037 -0.147 0.000 0.616 235 A CB -0.696 18.227 19.000 -0.128 0.000 0.823 235 A HN 0.209 nan 8.150 nan 0.000 0.442 236 V N -1.253 118.605 119.914 -0.092 0.000 2.490 236 V HA -0.278 3.844 4.120 0.004 0.000 0.250 236 V C 2.591 178.654 176.094 -0.051 0.000 1.061 236 V CA 1.796 64.061 62.300 -0.059 0.000 1.064 236 V CB -0.913 30.887 31.823 -0.038 0.000 0.670 236 V HN 0.768 nan 8.190 nan 0.000 0.461 237 C N 0.666 119.925 119.300 -0.067 0.000 2.446 237 C HA -0.034 4.428 4.460 0.004 0.000 0.277 237 C C 2.908 177.869 174.990 -0.047 0.000 1.275 237 C CA 0.994 59.982 59.018 -0.050 0.000 1.727 237 C CB -1.413 26.288 27.740 -0.065 0.000 2.010 237 C HN 0.642 nan 8.230 nan 0.000 0.486 238 G N -1.233 107.527 108.800 -0.068 0.000 2.421 238 G HA2 -0.161 3.801 3.960 0.004 0.000 0.217 238 G HA3 -0.161 3.801 3.960 0.004 0.000 0.217 238 G C 1.609 176.483 174.900 -0.043 0.000 1.143 238 G CA 0.460 45.526 45.100 -0.056 0.000 0.784 238 G HN 0.701 nan 8.290 nan 0.000 0.541 239 Q N -0.032 119.741 119.800 -0.045 0.000 2.123 239 Q HA -0.032 4.311 4.340 0.004 0.000 0.199 239 Q C 2.152 178.137 176.000 -0.025 0.000 0.966 239 Q CA 1.427 57.209 55.803 -0.036 0.000 0.845 239 Q CB 0.044 28.758 28.738 -0.041 0.000 0.907 239 Q HN 0.544 nan 8.270 nan 0.000 0.439 240 T N -1.720 112.821 114.554 -0.022 0.000 3.273 240 T HA 0.160 4.512 4.350 0.004 0.000 0.254 240 T C 1.061 175.757 174.700 -0.007 0.000 1.002 240 T CA -0.379 61.714 62.100 -0.012 0.000 0.913 240 T CB 0.007 68.870 68.868 -0.007 0.000 1.056 240 T HN 0.275 nan 8.240 nan 0.000 0.576 241 K N 0.878 121.272 120.400 -0.010 0.000 2.280 241 K HA -0.037 4.286 4.320 0.004 0.000 0.202 241 K C 1.466 178.068 176.600 0.002 0.000 1.047 241 K CA 0.947 57.231 56.287 -0.005 0.000 0.942 241 K CB 0.013 32.507 32.500 -0.010 0.000 0.739 241 K HN 0.194 nan 8.250 nan 0.000 0.457 242 E N 0.934 121.135 120.200 0.001 0.000 2.474 242 E HA 0.074 4.426 4.350 0.004 0.000 0.194 242 E C -0.401 176.203 176.600 0.007 0.000 1.041 242 E CA 0.039 56.442 56.400 0.005 0.000 0.874 242 E CB 0.104 29.805 29.700 0.003 0.000 0.914 242 E HN 0.368 nan 8.360 nan 0.000 0.498 243 N N 1.444 120.148 118.700 0.007 0.000 2.514 243 N HA 0.102 4.844 4.740 0.004 0.000 0.277 243 N C -0.016 175.500 175.510 0.010 0.000 1.126 243 N CA 0.043 53.098 53.050 0.009 0.000 0.978 243 N CB 0.667 39.159 38.487 0.009 0.000 1.106 243 N HN -0.094 nan 8.380 nan 0.000 0.461 244 R N 0.580 121.086 120.500 0.010 0.000 2.267 244 R HA 0.147 4.489 4.340 0.004 0.000 0.319 244 R C 0.645 176.952 176.300 0.011 0.000 1.067 244 R CA -0.356 55.749 56.100 0.008 0.000 0.936 244 R CB 0.416 30.720 30.300 0.007 0.000 1.006 244 R HN 0.703 nan 8.270 nan 0.000 0.452 245 S N 1.472 117.179 115.700 0.011 0.000 2.587 245 S HA -0.068 4.405 4.470 0.004 0.000 0.260 245 S C 1.515 176.124 174.600 0.016 0.000 1.353 245 S CA -0.065 58.145 58.200 0.016 0.000 0.995 245 S CB 1.306 64.517 63.200 0.019 0.000 0.912 245 S HN 0.704 nan 8.310 nan 0.000 0.568 246 S N 1.667 117.379 115.700 0.021 0.000 2.368 246 S HA -0.226 4.246 4.470 0.004 0.000 0.225 246 S C 1.887 176.497 174.600 0.017 0.000 1.030 246 S CA 1.392 59.605 58.200 0.022 0.000 0.999 246 S CB -0.802 62.415 63.200 0.028 0.000 0.844 246 S HN 0.756 nan 8.310 nan 0.000 0.459 247 M N 0.479 120.089 119.600 0.017 0.000 2.132 247 M HA 0.032 4.514 4.480 0.004 0.000 0.263 247 M C 2.138 178.437 176.300 -0.001 0.000 1.065 247 M CA 1.312 56.618 55.300 0.010 0.000 1.122 247 M CB -0.307 32.303 32.600 0.016 0.000 1.365 247 M HN 0.436 nan 8.290 nan 0.000 0.411 248 L N 0.198 121.420 121.223 -0.002 0.000 2.013 248 L HA -0.166 4.176 4.340 0.004 0.000 0.212 248 L C 2.083 178.950 176.870 -0.006 0.000 1.073 248 L CA 1.813 56.648 54.840 -0.009 0.000 0.753 248 L CB -1.046 41.008 42.059 -0.008 0.000 0.890 248 L HN 0.175 nan 8.230 nan 0.000 0.432 249 V N 0.083 119.998 119.914 0.001 0.000 2.287 249 V HA -0.314 3.808 4.120 0.004 0.000 0.248 249 V C 2.386 178.480 176.094 0.000 0.000 1.053 249 V CA 2.033 64.335 62.300 0.003 0.000 1.027 249 V CB -0.869 30.959 31.823 0.009 0.000 0.646 249 V HN 0.467 nan 8.190 nan 0.000 0.447 250 D N -0.174 120.226 120.400 0.001 0.000 2.133 250 D HA -0.159 4.484 4.640 0.004 0.000 0.195 250 D C 2.162 178.456 176.300 -0.009 0.000 0.997 250 D CA 1.371 55.370 54.000 -0.002 0.000 0.840 250 D CB -0.384 40.415 40.800 -0.001 0.000 0.947 250 D HN 0.303 nan 8.370 nan 0.000 0.452 251 V N 1.357 121.263 119.914 -0.013 0.000 2.233 251 V HA -0.196 3.926 4.120 0.004 0.000 0.247 251 V C 1.299 177.382 176.094 -0.018 0.000 1.050 251 V CA 1.115 63.403 62.300 -0.021 0.000 1.010 251 V CB -0.373 31.433 31.823 -0.027 0.000 0.637 251 V HN 0.180 nan 8.190 nan 0.000 0.444 252 I N 0.652 121.213 120.570 -0.014 0.000 2.352 252 I HA 0.500 4.673 4.170 0.004 0.000 0.303 252 I C 0.964 177.075 176.117 -0.009 0.000 1.194 252 I CA 0.939 62.232 61.300 -0.011 0.000 1.518 252 I CB -0.383 37.612 38.000 -0.009 0.000 1.489 252 I HN 0.246 nan 8.210 nan 0.000 0.702 253 G N 2.918 111.712 108.800 -0.010 0.000 3.288 253 G HA2 0.039 4.002 3.960 0.004 0.000 0.219 253 G HA3 0.039 4.002 3.960 0.004 0.000 0.219 253 G C 0.794 175.689 174.900 -0.010 0.000 0.944 253 G CA -0.333 44.762 45.100 -0.008 0.000 0.854 253 G HN 1.023 nan 8.290 nan 0.000 0.632 254 G N 0.540 109.332 108.800 -0.013 0.000 2.390 254 G HA2 -0.307 3.656 3.960 0.004 0.000 0.299 254 G HA3 -0.307 3.656 3.960 0.004 0.000 0.299 254 G C 0.381 175.273 174.900 -0.014 0.000 1.002 254 G CA 1.076 46.167 45.100 -0.016 0.000 0.979 254 G HN 0.789 nan 8.290 nan 0.000 0.513 255 R N -0.395 120.098 120.500 -0.012 0.000 2.486 255 R HA 0.420 4.763 4.340 0.004 0.000 0.286 255 R C 0.863 177.155 176.300 -0.013 0.000 0.999 255 R CA -0.580 55.514 56.100 -0.010 0.000 0.993 255 R CB 0.795 31.092 30.300 -0.005 0.000 1.084 255 R HN 0.623 nan 8.270 nan 0.000 0.487 256 Q N 0.667 120.460 119.800 -0.012 0.000 2.432 256 Q HA 0.106 4.449 4.340 0.004 0.000 0.264 256 Q C -0.234 175.762 176.000 -0.007 0.000 1.035 256 Q CA -0.072 55.723 55.803 -0.013 0.000 0.908 256 Q CB 0.912 29.643 28.738 -0.010 0.000 1.280 256 Q HN 0.678 nan 8.270 nan 0.000 0.455 257 T N -1.123 113.426 114.554 -0.008 0.000 2.922 257 T HA 0.324 4.677 4.350 0.004 0.000 0.281 257 T C 0.242 174.956 174.700 0.023 0.000 1.005 257 T CA -0.781 61.322 62.100 0.004 0.000 0.982 257 T CB 1.080 69.945 68.868 -0.005 0.000 1.158 257 T HN 0.723 nan 8.240 nan 0.000 0.566 258 E N 0.010 120.232 120.200 0.037 0.000 2.359 258 E HA 0.244 4.597 4.350 0.004 0.000 0.187 258 E C 1.743 178.399 176.600 0.094 0.000 1.081 258 E CA -0.122 56.314 56.400 0.059 0.000 0.929 258 E CB -0.178 29.555 29.700 0.055 0.000 1.086 258 E HN 0.693 nan 8.360 nan 0.000 0.462 259 A N 1.713 124.588 122.820 0.092 0.000 1.883 259 A HA -0.240 4.083 4.320 0.004 0.000 0.217 259 A C 1.716 179.471 177.584 0.284 0.000 1.186 259 A CA 1.620 53.749 52.037 0.154 0.000 0.624 259 A CB -0.180 18.844 19.000 0.041 0.000 0.822 259 A HN 0.125 nan 8.150 nan 0.000 0.444 260 D N 0.063 120.620 120.400 0.263 0.000 2.104 260 D HA -0.085 4.558 4.640 0.004 0.000 0.194 260 D C 2.163 178.585 176.300 0.203 0.000 0.994 260 D CA 1.726 55.894 54.000 0.280 0.000 0.830 260 D CB -0.484 40.439 40.800 0.205 0.000 0.959 260 D HN 0.441 nan 8.370 nan 0.000 0.452 261 A N 0.161 123.076 122.820 0.159 0.000 2.014 261 A HA -0.062 4.260 4.320 0.004 0.000 0.218 261 A C 2.102 179.776 177.584 0.149 0.000 1.163 261 A CA 0.755 52.877 52.037 0.142 0.000 0.652 261 A CB -0.100 18.957 19.000 0.096 0.000 0.808 261 A HN 0.124 nan 8.150 nan 0.000 0.449 262 I N -1.008 119.655 120.570 0.155 0.000 3.098 262 I HA 0.045 4.218 4.170 0.004 0.000 0.241 262 I C 2.273 178.506 176.117 0.194 0.000 1.081 262 I CA 0.788 62.179 61.300 0.152 0.000 1.487 262 I CB -1.030 37.045 38.000 0.126 0.000 1.366 262 I HN 0.208 nan 8.210 nan 0.000 0.463 263 I N 1.186 121.871 120.570 0.192 0.000 2.333 263 I HA -0.051 4.121 4.170 0.004 0.000 0.246 263 I C 2.700 178.846 176.117 0.049 0.000 1.106 263 I CA 1.242 62.641 61.300 0.164 0.000 1.411 263 I CB -0.911 37.238 38.000 0.249 0.000 1.082 263 I HN 0.216 nan 8.210 nan 0.000 0.420 264 G N 0.720 109.530 108.800 0.018 0.000 2.503 264 G HA2 -0.364 3.599 3.960 0.004 0.000 0.221 264 G HA3 -0.364 3.599 3.960 0.004 0.000 0.221 264 G C 1.685 176.594 174.900 0.014 0.000 1.131 264 G CA 1.144 46.158 45.100 -0.143 0.000 0.756 264 G HN 0.423 nan 8.290 nan 0.000 0.572 265 Y N 1.003 121.326 120.300 0.038 0.000 2.181 265 Y HA 0.003 4.555 4.550 0.003 0.000 0.288 265 Y C 2.543 178.498 175.900 0.093 0.000 1.146 265 Y CA 1.383 59.543 58.100 0.100 0.000 1.164 265 Y CB -0.210 38.294 38.460 0.073 0.000 0.982 265 Y HN 0.132 nan 8.280 nan 0.000 0.515 266 L N -0.473 120.764 121.223 0.023 0.000 2.093 266 L HA -0.234 4.109 4.340 0.004 0.000 0.208 266 L C 2.417 179.211 176.870 -0.127 0.000 1.085 266 L CA 1.001 55.800 54.840 -0.070 0.000 0.755 266 L CB -0.570 41.517 42.059 0.046 0.000 0.904 266 L HN 0.302 nan 8.230 nan 0.000 0.435 267 L N -0.536 120.613 121.223 -0.123 0.000 2.017 267 L HA -0.192 4.151 4.340 0.004 0.000 0.208 267 L C 2.745 179.526 176.870 -0.149 0.000 1.073 267 L CA 1.191 55.943 54.840 -0.146 0.000 0.745 267 L CB -0.632 41.285 42.059 -0.236 0.000 0.894 267 L HN 0.253 nan 8.230 nan 0.000 0.432 268 K N -0.000 120.302 120.400 -0.163 0.000 2.057 268 K HA -0.140 4.183 4.320 0.004 0.000 0.207 268 K C 1.950 178.434 176.600 -0.193 0.000 1.049 268 K CA 1.032 57.213 56.287 -0.178 0.000 0.931 268 K CB -0.200 32.186 32.500 -0.191 0.000 0.714 268 K HN 0.308 nan 8.250 nan 0.000 0.440 269 E N 0.621 120.689 120.200 -0.220 0.000 2.152 269 E HA -0.068 4.284 4.350 0.004 0.000 0.192 269 E C 1.967 178.499 176.600 -0.113 0.000 0.983 269 E CA 0.755 57.054 56.400 -0.169 0.000 0.818 269 E CB -0.035 29.509 29.700 -0.260 0.000 0.758 269 E HN 0.252 nan 8.360 nan 0.000 0.467 270 A N 0.929 123.682 122.820 -0.111 0.000 1.898 270 A HA -0.158 4.165 4.320 0.004 0.000 0.216 270 A C 2.399 179.943 177.584 -0.068 0.000 1.181 270 A CA 1.833 53.825 52.037 -0.076 0.000 0.620 270 A CB -0.553 18.408 19.000 -0.065 0.000 0.819 270 A HN 0.253 nan 8.150 nan 0.000 0.442 271 S N -0.284 115.368 115.700 -0.080 0.000 2.348 271 S HA -0.116 4.357 4.470 0.004 0.000 0.221 271 S C 1.975 176.537 174.600 -0.064 0.000 1.033 271 S CA 1.476 59.634 58.200 -0.069 0.000 1.010 271 S CB -0.480 62.672 63.200 -0.080 0.000 0.891 271 S HN 0.463 nan 8.310 nan 0.000 0.442 272 L N 0.731 121.908 121.223 -0.076 0.000 2.079 272 L HA -0.120 4.222 4.340 0.004 0.000 0.210 272 L C 2.382 179.226 176.870 -0.043 0.000 1.081 272 L CA 1.552 56.355 54.840 -0.061 0.000 0.752 272 L CB -0.802 41.216 42.059 -0.069 0.000 0.896 272 L HN 0.514 nan 8.230 nan 0.000 0.433 273 Q N -0.345 119.429 119.800 -0.042 0.000 2.403 273 Q HA 0.122 4.465 4.340 0.004 0.000 0.203 273 Q C 1.091 177.072 176.000 -0.033 0.000 0.932 273 Q CA 0.424 56.206 55.803 -0.034 0.000 0.945 273 Q CB 0.341 29.060 28.738 -0.032 0.000 1.045 273 Q HN 0.588 nan 8.270 nan 0.000 0.511 274 G N 1.580 110.358 108.800 -0.036 0.000 2.305 274 G HA2 -0.281 3.682 3.960 0.004 0.000 0.287 274 G HA3 -0.281 3.682 3.960 0.004 0.000 0.287 274 G C -0.132 174.749 174.900 -0.032 0.000 1.036 274 G CA 0.088 45.168 45.100 -0.032 0.000 0.887 274 G HN 0.268 nan 8.290 nan 0.000 0.505 275 L N 0.146 121.348 121.223 -0.036 0.000 2.357 275 L HA 0.423 4.766 4.340 0.004 0.000 0.273 275 L C 0.651 177.502 176.870 -0.032 0.000 1.080 275 L CA -0.968 53.851 54.840 -0.035 0.000 0.803 275 L CB 1.062 43.096 42.059 -0.041 0.000 1.174 275 L HN 0.303 nan 8.230 nan 0.000 0.443 276 D N 1.956 122.340 120.400 -0.027 0.000 2.302 276 D HA 0.327 4.970 4.640 0.004 0.000 0.248 276 D C -0.466 175.827 176.300 -0.012 0.000 1.094 276 D CA -0.191 53.797 54.000 -0.019 0.000 0.897 276 D CB 1.913 42.703 40.800 -0.016 0.000 1.200 276 D HN 0.578 nan 8.370 nan 0.000 0.429 277 A N 3.950 126.769 122.820 -0.002 0.000 3.106 277 A HA 0.302 4.624 4.320 0.004 0.000 0.227 277 A C 1.284 178.891 177.584 0.040 0.000 0.920 277 A CA -0.426 51.623 52.037 0.020 0.000 1.088 277 A CB -0.157 18.844 19.000 0.002 0.000 1.233 277 A HN 0.373 nan 8.150 nan 0.000 0.503 278 V N -0.213 119.710 119.914 0.015 0.000 2.252 278 V HA -0.321 3.802 4.120 0.004 0.000 0.249 278 V C 2.347 178.415 176.094 -0.044 0.000 1.056 278 V CA 2.846 65.112 62.300 -0.056 0.000 1.022 278 V CB -1.027 30.686 31.823 -0.184 0.000 0.641 278 V HN 0.826 nan 8.190 nan 0.000 0.445 279 H N -0.503 118.584 119.070 0.028 0.000 2.357 279 H HA -0.034 4.524 4.556 0.004 0.000 0.301 279 H C 2.171 177.634 175.328 0.224 0.000 1.082 279 H CA 1.564 57.666 56.048 0.091 0.000 1.342 279 H CB -0.348 29.338 29.762 -0.128 0.000 1.389 279 H HN 0.259 nan 8.280 nan 0.000 0.511 280 L N 0.118 121.493 121.223 0.254 0.000 2.012 280 L HA -0.204 4.139 4.340 0.004 0.000 0.210 280 L C 2.483 179.479 176.870 0.210 0.000 1.073 280 L CA 1.586 56.550 54.840 0.206 0.000 0.748 280 L CB -0.286 41.844 42.059 0.119 0.000 0.891 280 L HN 0.285 nan 8.230 nan 0.000 0.431 281 E N -0.071 120.232 120.200 0.172 0.000 2.110 281 E HA -0.271 4.082 4.350 0.004 0.000 0.193 281 E C 1.952 178.696 176.600 0.240 0.000 0.988 281 E CA 1.308 57.815 56.400 0.178 0.000 0.804 281 E CB -0.189 29.579 29.700 0.114 0.000 0.745 281 E HN 0.378 nan 8.360 nan 0.000 0.458 282 F N 0.714 120.731 119.950 0.112 0.000 2.075 282 F HA -0.180 4.350 4.527 0.005 0.000 0.297 282 F C 1.672 177.556 175.800 0.141 0.000 1.113 282 F CA 1.548 59.616 58.000 0.113 0.000 1.218 282 F CB -0.376 38.685 39.000 0.102 0.000 0.984 282 F HN 0.007 nan 8.300 nan 0.000 0.472 283 L N -0.817 120.392 121.223 -0.022 0.000 2.012 283 L HA -0.265 4.078 4.340 0.004 0.000 0.210 283 L C 2.467 179.304 176.870 -0.055 0.000 1.073 283 L CA 1.936 56.709 54.840 -0.112 0.000 0.748 283 L CB -1.243 40.914 42.059 0.164 0.000 0.891 283 L HN 0.284 nan 8.230 nan 0.000 0.431 284 Y N 1.020 121.300 120.300 -0.033 0.000 2.097 284 Y HA -0.242 4.309 4.550 0.003 0.000 0.282 284 Y C 2.387 178.251 175.900 -0.060 0.000 1.152 284 Y CA 1.700 59.787 58.100 -0.022 0.000 1.136 284 Y CB -0.793 37.678 38.460 0.019 0.000 0.975 284 Y HN 0.083 nan 8.280 nan 0.000 0.498 285 G N -1.160 107.624 108.800 -0.027 0.000 2.440 285 G HA2 -0.274 3.689 3.960 0.004 0.000 0.218 285 G HA3 -0.274 3.689 3.960 0.004 0.000 0.218 285 G C 1.830 176.601 174.900 -0.214 0.000 1.154 285 G CA 1.220 46.252 45.100 -0.114 0.000 0.767 285 G HN 0.464 nan 8.290 nan 0.000 0.552 286 S N 0.401 115.919 115.700 -0.303 0.000 2.368 286 S HA -0.009 4.463 4.470 0.004 0.000 0.225 286 S C 2.257 176.715 174.600 -0.236 0.000 1.030 286 S CA 0.877 58.884 58.200 -0.320 0.000 0.999 286 S CB -0.160 62.708 63.200 -0.554 0.000 0.844 286 S HN 0.376 nan 8.310 nan 0.000 0.459 287 I N 1.087 121.516 120.570 -0.235 0.000 2.333 287 I HA -0.098 4.075 4.170 0.004 0.000 0.246 287 I C 2.208 178.198 176.117 -0.212 0.000 1.106 287 I CA 0.826 62.015 61.300 -0.185 0.000 1.411 287 I CB -0.141 37.775 38.000 -0.140 0.000 1.082 287 I HN 0.058 nan 8.210 nan 0.000 0.420 288 K N 1.060 121.265 120.400 -0.326 0.000 2.152 288 K HA -0.114 4.209 4.320 0.004 0.000 0.206 288 K C 2.112 178.602 176.600 -0.183 0.000 1.048 288 K CA 1.497 57.597 56.287 -0.312 0.000 0.933 288 K CB -0.606 31.616 32.500 -0.463 0.000 0.721 288 K HN 0.336 nan 8.250 nan 0.000 0.447 289 A N 1.038 123.761 122.820 -0.161 0.000 1.898 289 A HA -0.073 4.250 4.320 0.004 0.000 0.216 289 A C 2.275 179.807 177.584 -0.086 0.000 1.181 289 A CA 0.992 52.965 52.037 -0.106 0.000 0.620 289 A CB -0.504 18.439 19.000 -0.095 0.000 0.819 289 A HN 0.197 nan 8.150 nan 0.000 0.442 290 L N -0.226 120.940 121.223 -0.095 0.000 2.201 290 L HA -0.098 4.245 4.340 0.004 0.000 0.212 290 L C 1.239 178.072 176.870 -0.062 0.000 1.105 290 L CA 0.467 55.264 54.840 -0.072 0.000 0.775 290 L CB -0.514 41.500 42.059 -0.075 0.000 0.913 290 L HN 0.466 nan 8.230 nan 0.000 0.440 291 E N 0.000 120.156 120.200 -0.073 0.000 2.725 291 E HA 0.000 4.353 4.350 0.004 0.000 0.291 291 E CA 0.000 56.365 56.400 -0.059 0.000 0.976 291 E CB 0.000 29.658 29.700 -0.069 0.000 0.812 291 E HN 0.000 nan 8.360 nan 0.000 0.440