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 3hud_1_A DATA FIRST_RESID 1 DATA SEQUENCE STAGKVIKCK AAVLWEVKKP FSIEDVEVAP PKAYEVRIKM VAVGICRTDD DATA SEQUENCE HVVSGNLVTP LPVILGHEAA GIVESVGEGV TTVKPGDKVI PLFTPQCGKC DATA SEQUENCE RVCKNPESNY CLKNDLGNPR GTLQDGTRRF TCRGKPIHHF LGTSTFSQYT DATA SEQUENCE VVDENAVAKI DAASPLEKVC LIGCGFSTGY GSAVNVAKVT PGSTCAVFGL DATA SEQUENCE GGVGLSAVMG CKAAGAARII AVDINKDKFA KAKELGATEC INPQDYKKPI DATA SEQUENCE QEVLKEMTDG GVDFSFEVIG RLDTMMASLL CCHEACGTSV IVGVPPASQN DATA SEQUENCE LSINPMLLLT GRTWKGAVYG GFKSKEGIPK LVADFMAKKF SLDALITHVL DATA SEQUENCE PFEKINEGFD LLHSGKSIRT VLTF 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.594 174.600 -0.010 0.000 1.055 1 S CA 0.000 58.202 58.200 0.003 0.000 1.107 1 S CB 0.000 63.208 63.200 0.014 0.000 0.593 2 T N 0.710 115.251 114.554 -0.020 0.000 3.018 2 T HA 0.590 5.017 4.350 0.128 0.000 0.246 2 T C 0.858 175.521 174.700 -0.063 0.000 1.026 2 T CA 0.590 62.658 62.100 -0.053 0.000 1.081 2 T CB -0.450 68.365 68.868 -0.090 0.000 0.970 2 T HN 0.865 nan 8.240 nan 0.000 0.475 3 A N 1.251 124.042 122.820 -0.048 0.000 2.591 3 A HA 0.443 4.840 4.320 0.128 0.000 0.244 3 A C 1.725 179.282 177.584 -0.045 0.000 1.031 3 A CA 0.787 52.797 52.037 -0.046 0.000 0.767 3 A CB -1.185 17.799 19.000 -0.027 0.000 0.942 3 A HN 1.527 nan 8.150 nan 0.000 0.514 4 G N 2.175 110.944 108.800 -0.052 0.000 2.424 4 G HA2 -0.204 3.832 3.960 0.128 0.000 0.207 4 G HA3 -0.204 3.832 3.960 0.128 0.000 0.207 4 G C 0.397 175.266 174.900 -0.051 0.000 1.061 4 G CA 0.396 45.468 45.100 -0.047 0.000 0.657 4 G HN 1.371 nan 8.290 nan 0.000 0.508 5 K N 0.671 121.038 120.400 -0.056 0.000 2.267 5 K HA 0.823 5.220 4.320 0.128 0.000 0.236 5 K C -0.024 176.529 176.600 -0.079 0.000 1.030 5 K CA -0.706 55.547 56.287 -0.056 0.000 0.930 5 K CB 2.066 34.539 32.500 -0.046 0.000 1.182 5 K HN 0.181 nan 8.250 nan 0.000 0.474 6 V N 1.397 121.267 119.914 -0.074 0.000 2.834 6 V HA 0.256 4.452 4.120 0.128 0.000 0.301 6 V C 0.275 176.298 176.094 -0.118 0.000 1.066 6 V CA -0.555 61.690 62.300 -0.092 0.000 1.052 6 V CB 0.756 32.542 31.823 -0.062 0.000 1.021 6 V HN 0.558 nan 8.190 nan 0.000 0.480 7 I N 2.961 123.428 120.570 -0.172 0.000 2.493 7 I HA 0.516 4.762 4.170 0.128 0.000 0.298 7 I C -0.367 175.676 176.117 -0.122 0.000 0.998 7 I CA -0.972 60.196 61.300 -0.219 0.000 1.137 7 I CB 1.887 39.571 38.000 -0.526 0.000 1.310 7 I HN 0.439 nan 8.210 nan 0.000 0.445 8 K N 5.963 126.329 120.400 -0.056 0.000 2.307 8 K HA 0.630 5.026 4.320 0.128 0.000 0.263 8 K C -0.883 175.753 176.600 0.060 0.000 0.973 8 K CA -0.338 55.957 56.287 0.014 0.000 0.846 8 K CB 1.072 33.585 32.500 0.023 0.000 1.100 8 K HN 0.883 nan 8.250 nan 0.000 0.438 9 C N 1.593 120.960 119.300 0.111 0.000 3.311 9 C HA 0.724 5.261 4.460 0.128 0.000 0.366 9 C C -1.030 174.060 174.990 0.166 0.000 1.694 9 C CA -0.996 58.128 59.018 0.175 0.000 1.244 9 C CB 0.969 28.890 27.740 0.303 0.000 2.038 9 C HN 0.688 nan 8.230 nan 0.000 0.436 10 K N 1.136 121.654 120.400 0.196 0.000 2.419 10 K HA 0.950 5.347 4.320 0.128 0.000 0.246 10 K C -0.104 176.638 176.600 0.236 0.000 1.037 10 K CA 0.220 56.649 56.287 0.237 0.000 0.982 10 K CB 0.935 33.653 32.500 0.363 0.000 1.283 10 K HN 1.703 nan 8.250 nan 0.000 0.500 11 A N -0.959 122.061 122.820 0.333 0.000 2.549 11 A HA 0.581 4.977 4.320 0.128 0.000 0.291 11 A C -1.823 175.990 177.584 0.382 0.000 1.034 11 A CA -0.307 51.915 52.037 0.308 0.000 0.655 11 A CB 0.729 19.754 19.000 0.042 0.000 1.299 11 A HN 0.586 nan 8.150 nan 0.000 0.427 12 A N 1.034 124.050 122.820 0.328 0.000 2.511 12 A HA 0.591 4.988 4.320 0.128 0.000 0.340 12 A C -0.186 177.429 177.584 0.052 0.000 1.396 12 A CA -0.323 51.768 52.037 0.091 0.000 0.887 12 A CB -0.464 18.446 19.000 -0.150 0.000 1.145 12 A HN 1.699 nan 8.150 nan 0.000 0.497 13 V N 2.829 122.738 119.914 -0.007 0.000 2.614 13 V HA 0.260 4.456 4.120 0.128 0.000 0.291 13 V C 0.403 176.433 176.094 -0.107 0.000 1.049 13 V CA -0.631 61.557 62.300 -0.187 0.000 1.038 13 V CB 1.176 32.643 31.823 -0.592 0.000 0.980 13 V HN 0.719 nan 8.190 nan 0.000 0.481 14 L N 4.581 125.740 121.223 -0.105 0.000 2.272 14 L HA 0.393 4.810 4.340 0.128 0.000 0.289 14 L C -0.383 176.424 176.870 -0.105 0.000 1.032 14 L CA 0.083 54.862 54.840 -0.102 0.000 0.810 14 L CB 1.311 43.314 42.059 -0.093 0.000 1.205 14 L HN 0.911 nan 8.230 nan 0.000 0.422 15 W N 2.944 124.213 121.300 -0.052 0.000 2.777 15 W HA 0.217 4.904 4.660 0.046 0.000 0.260 15 W C 0.298 176.787 176.519 -0.050 0.000 1.194 15 W CA -0.356 56.971 57.345 -0.030 0.000 1.447 15 W CB 0.868 30.314 29.460 -0.024 0.000 1.009 15 W HN 0.437 nan 8.180 nan 0.000 0.613 16 E N 0.120 120.401 120.200 0.134 0.000 2.272 16 E HA 0.293 4.720 4.350 0.128 0.000 0.269 16 E C -0.900 175.674 176.600 -0.043 0.000 0.877 16 E CA -0.755 55.666 56.400 0.035 0.000 0.755 16 E CB 3.067 32.774 29.700 0.011 0.000 1.192 16 E HN -0.384 nan 8.360 nan 0.000 0.422 17 V N 3.683 123.569 119.914 -0.046 0.000 2.763 17 V HA -0.057 4.140 4.120 0.128 0.000 0.306 17 V C 0.665 176.708 176.094 -0.084 0.000 1.059 17 V CA 0.491 62.746 62.300 -0.075 0.000 1.138 17 V CB 0.314 32.107 31.823 -0.049 0.000 0.940 17 V HN 0.784 nan 8.190 nan 0.000 0.489 18 K N 0.831 121.165 120.400 -0.110 0.000 3.129 18 K HA -0.189 4.207 4.320 0.128 0.000 0.273 18 K C -0.243 176.286 176.600 -0.119 0.000 1.123 18 K CA 0.599 56.822 56.287 -0.107 0.000 0.800 18 K CB -0.713 31.743 32.500 -0.072 0.000 1.238 18 K HN 0.520 nan 8.250 nan 0.000 0.492 19 K N 0.293 120.596 120.400 -0.162 0.000 2.371 19 K HA 0.440 4.837 4.320 0.128 0.000 0.251 19 K C -2.576 173.863 176.600 -0.268 0.000 0.934 19 K CA -2.200 53.993 56.287 -0.157 0.000 0.798 19 K CB 1.490 33.933 32.500 -0.095 0.000 1.204 19 K HN -0.278 nan 8.250 nan 0.000 0.427 20 P HA 0.062 nan 4.420 nan 0.000 0.272 20 P C -0.676 176.423 177.300 -0.335 0.000 1.248 20 P CA -0.042 62.891 63.100 -0.278 0.000 0.799 20 P CB 0.298 31.933 31.700 -0.108 0.000 0.997 21 F N -0.595 119.288 119.950 -0.113 0.000 2.384 21 F HA 0.301 4.899 4.527 0.119 0.000 0.338 21 F C 1.192 176.955 175.800 -0.061 0.000 1.103 21 F CA 0.205 58.134 58.000 -0.119 0.000 1.157 21 F CB 0.639 39.527 39.000 -0.188 0.000 1.167 21 F HN 0.015 nan 8.300 nan 0.000 0.529 22 S N 3.607 119.418 115.700 0.185 0.000 2.448 22 S HA 0.522 5.068 4.470 0.128 0.000 0.320 22 S C -0.527 174.120 174.600 0.077 0.000 1.071 22 S CA -0.565 57.718 58.200 0.139 0.000 1.113 22 S CB -0.233 63.115 63.200 0.248 0.000 0.972 22 S HN 0.364 nan 8.310 nan 0.000 0.465 23 I N 5.217 125.799 120.570 0.020 0.000 2.363 23 I HA 0.287 4.534 4.170 0.128 0.000 0.292 23 I C 0.620 176.766 176.117 0.049 0.000 1.075 23 I CA 0.560 61.847 61.300 -0.023 0.000 1.333 23 I CB 0.463 38.342 38.000 -0.201 0.000 1.415 23 I HN 0.627 nan 8.210 nan 0.000 0.502 24 E N 4.075 124.328 120.200 0.088 0.000 2.404 24 E HA 0.411 4.838 4.350 0.128 0.000 0.264 24 E C -1.072 175.593 176.600 0.109 0.000 0.946 24 E CA -1.017 55.443 56.400 0.101 0.000 0.806 24 E CB 1.548 31.316 29.700 0.113 0.000 1.334 24 E HN 0.398 nan 8.360 nan 0.000 0.429 25 D N 1.188 121.650 120.400 0.104 0.000 2.210 25 D HA 0.338 5.055 4.640 0.128 0.000 0.249 25 D C -0.511 175.847 176.300 0.097 0.000 1.062 25 D CA -0.011 54.050 54.000 0.102 0.000 0.891 25 D CB 1.768 42.621 40.800 0.089 0.000 1.186 25 D HN 0.201 nan 8.370 nan 0.000 0.432 26 V N -0.352 119.622 119.914 0.100 0.000 3.167 26 V HA 0.611 4.807 4.120 0.128 0.000 0.310 26 V C -0.971 175.182 176.094 0.099 0.000 1.207 26 V CA -0.978 61.383 62.300 0.101 0.000 1.059 26 V CB 2.172 34.059 31.823 0.107 0.000 1.079 26 V HN 0.316 nan 8.190 nan 0.000 0.446 27 E N 0.477 120.736 120.200 0.098 0.000 2.186 27 E HA 0.619 5.046 4.350 0.128 0.000 0.255 27 E C -1.212 175.416 176.600 0.045 0.000 0.881 27 E CA -0.358 56.074 56.400 0.055 0.000 0.752 27 E CB 1.917 31.638 29.700 0.035 0.000 1.176 27 E HN 0.656 nan 8.360 nan 0.000 0.421 28 V N 2.876 122.797 119.914 0.012 0.000 2.348 28 V HA 0.512 4.708 4.120 0.128 0.000 0.270 28 V C 0.354 176.375 176.094 -0.123 0.000 1.037 28 V CA -0.757 61.504 62.300 -0.065 0.000 0.872 28 V CB 0.989 32.809 31.823 -0.005 0.000 1.002 28 V HN 0.760 nan 8.190 nan 0.000 0.464 29 A N 7.326 130.060 122.820 -0.143 0.000 2.388 29 A HA 0.641 5.038 4.320 0.128 0.000 0.257 29 A C -2.189 175.325 177.584 -0.117 0.000 1.095 29 A CA -1.453 50.515 52.037 -0.116 0.000 0.791 29 A CB -0.171 18.771 19.000 -0.096 0.000 1.029 29 A HN 0.700 nan 8.150 nan 0.000 0.489 30 P HA -0.059 nan 4.420 nan 0.000 0.263 30 P C -2.257 174.998 177.300 -0.074 0.000 1.145 30 P CA 0.114 63.165 63.100 -0.082 0.000 0.755 30 P CB -0.152 31.507 31.700 -0.069 0.000 0.746 31 P HA -0.035 nan 4.420 nan 0.000 0.260 31 P C 0.027 177.293 177.300 -0.056 0.000 1.185 31 P CA 0.654 63.723 63.100 -0.051 0.000 0.763 31 P CB 0.601 32.279 31.700 -0.037 0.000 0.776 32 K N 2.007 122.375 120.400 -0.054 0.000 2.140 32 K HA 0.430 4.827 4.320 0.128 0.000 0.237 32 K C 0.645 177.195 176.600 -0.082 0.000 1.045 32 K CA -0.565 55.684 56.287 -0.063 0.000 0.896 32 K CB 0.635 33.105 32.500 -0.049 0.000 1.122 32 K HN 0.486 nan 8.250 nan 0.000 0.503 33 A N 0.621 123.360 122.820 -0.136 0.000 2.498 33 A HA 0.084 4.481 4.320 0.128 0.000 0.239 33 A C -0.642 176.848 177.584 -0.158 0.000 1.068 33 A CA 0.133 51.995 52.037 -0.290 0.000 0.766 33 A CB -0.618 18.076 19.000 -0.511 0.000 1.003 33 A HN 0.717 nan 8.150 nan 0.000 0.497 34 Y N -1.140 119.148 120.300 -0.020 0.000 3.825 34 Y HA -0.213 4.414 4.550 0.127 0.000 0.221 34 Y C 0.429 176.316 175.900 -0.021 0.000 1.195 34 Y CA 1.279 59.368 58.100 -0.019 0.000 1.699 34 Y CB -2.412 36.036 38.460 -0.020 0.000 1.531 34 Y HN 0.820 nan 8.280 nan 0.000 0.640 35 E N -1.146 119.105 120.200 0.085 0.000 2.445 35 E HA 0.860 5.287 4.350 0.128 0.000 0.273 35 E C -0.992 175.623 176.600 0.026 0.000 0.961 35 E CA -1.215 55.211 56.400 0.044 0.000 0.807 35 E CB 3.181 32.889 29.700 0.012 0.000 1.362 35 E HN -0.065 nan 8.360 nan 0.000 0.453 36 V N 0.421 120.348 119.914 0.021 0.000 3.048 36 V HA 0.493 4.689 4.120 0.128 0.000 0.303 36 V C -1.771 174.337 176.094 0.023 0.000 1.214 36 V CA -0.639 61.672 62.300 0.020 0.000 0.984 36 V CB 2.167 34.006 31.823 0.027 0.000 1.054 36 V HN 0.660 nan 8.190 nan 0.000 0.430 37 R N 5.151 125.666 120.500 0.025 0.000 2.338 37 R HA 0.750 5.167 4.340 0.128 0.000 0.317 37 R C -1.230 175.115 176.300 0.075 0.000 0.968 37 R CA -0.482 55.646 56.100 0.047 0.000 0.849 37 R CB 1.378 31.695 30.300 0.028 0.000 1.128 37 R HN 0.798 nan 8.270 nan 0.000 0.448 38 I N 2.898 123.517 120.570 0.081 0.000 2.750 38 I HA 0.362 4.609 4.170 0.128 0.000 0.308 38 I C -0.365 175.759 176.117 0.011 0.000 1.016 38 I CA -0.927 60.395 61.300 0.037 0.000 1.098 38 I CB 2.045 40.050 38.000 0.007 0.000 1.279 38 I HN 0.525 nan 8.210 nan 0.000 0.454 39 K N 4.743 125.078 120.400 -0.107 0.000 2.323 39 K HA 0.527 4.924 4.320 0.128 0.000 0.259 39 K C -1.030 175.376 176.600 -0.323 0.000 0.947 39 K CA -0.709 55.355 56.287 -0.371 0.000 0.819 39 K CB 1.433 33.741 32.500 -0.319 0.000 1.109 39 K HN 0.399 nan 8.250 nan 0.000 0.429 40 M N 3.166 122.478 119.600 -0.481 0.000 2.247 40 M HA 0.154 4.710 4.480 0.128 0.000 0.326 40 M C 0.201 176.384 176.300 -0.196 0.000 1.134 40 M CA 0.166 55.219 55.300 -0.412 0.000 1.136 40 M CB 1.719 33.780 32.600 -0.899 0.000 1.454 40 M HN 0.576 nan 8.290 nan 0.000 0.467 41 V N -0.004 119.930 119.914 0.033 0.000 3.058 41 V HA 0.607 4.803 4.120 0.128 0.000 0.233 41 V C -0.128 176.136 176.094 0.283 0.000 1.255 41 V CA 0.456 62.843 62.300 0.144 0.000 1.267 41 V CB 0.429 32.287 31.823 0.058 0.000 1.049 41 V HN 0.843 nan 8.190 nan 0.000 0.486 42 A N -0.068 122.900 122.820 0.247 0.000 2.517 42 A HA 0.762 5.159 4.320 0.128 0.000 0.297 42 A C -1.480 176.213 177.584 0.182 0.000 1.050 42 A CA -0.302 51.841 52.037 0.176 0.000 0.694 42 A CB 2.005 21.041 19.000 0.060 0.000 1.277 42 A HN 0.036 nan 8.150 nan 0.000 0.400 43 V N 0.738 120.758 119.914 0.177 0.000 2.823 43 V HA 0.855 5.052 4.120 0.128 0.000 0.312 43 V C 0.652 176.795 176.094 0.082 0.000 1.072 43 V CA -0.091 62.300 62.300 0.151 0.000 0.937 43 V CB 2.330 34.329 31.823 0.294 0.000 1.013 43 V HN 1.400 nan 8.190 nan 0.000 0.430 44 G N 2.137 110.953 108.800 0.027 0.000 2.416 44 G HA2 0.686 4.723 3.960 0.128 0.000 0.329 44 G HA3 0.686 4.723 3.960 0.128 0.000 0.329 44 G C -0.781 174.132 174.900 0.023 0.000 1.173 44 G CA -0.703 44.394 45.100 -0.005 0.000 0.929 44 G HN 0.636 nan 8.290 nan 0.000 0.475 45 I N 1.739 122.297 120.570 -0.020 0.000 2.347 45 I HA 0.118 4.365 4.170 0.128 0.000 0.294 45 I C 0.472 176.507 176.117 -0.136 0.000 1.090 45 I CA -0.160 61.083 61.300 -0.095 0.000 1.314 45 I CB 0.410 38.145 38.000 -0.442 0.000 1.423 45 I HN 0.289 nan 8.210 nan 0.000 0.503 46 C N 6.517 125.791 119.300 -0.043 0.000 2.365 46 C HA 0.337 4.874 4.460 0.128 0.000 0.349 46 C C 1.916 176.890 174.990 -0.027 0.000 1.191 46 C CA -0.703 58.272 59.018 -0.073 0.000 2.114 46 C CB 1.302 28.953 27.740 -0.149 0.000 2.367 46 C HN 0.923 nan 8.230 nan 0.000 0.530 47 R N 1.624 122.076 120.500 -0.080 0.000 2.241 47 R HA -0.040 4.376 4.340 0.128 0.000 0.224 47 R C 1.744 177.849 176.300 -0.326 0.000 1.101 47 R CA 2.230 58.240 56.100 -0.151 0.000 0.995 47 R CB -0.695 29.523 30.300 -0.137 0.000 0.870 47 R HN 0.902 nan 8.270 nan 0.000 0.463 48 T N 0.522 114.993 114.554 -0.137 0.000 2.867 48 T HA -0.069 4.358 4.350 0.128 0.000 0.268 48 T C 0.758 175.529 174.700 0.119 0.000 1.057 48 T CA 1.453 63.526 62.100 -0.045 0.000 1.136 48 T CB -0.172 68.757 68.868 0.102 0.000 0.874 48 T HN 0.304 nan 8.240 nan 0.000 0.466 49 D N 1.060 121.611 120.400 0.252 0.000 2.224 49 D HA -0.054 4.663 4.640 0.128 0.000 0.205 49 D C 1.717 178.173 176.300 0.259 0.000 0.965 49 D CA 0.697 54.890 54.000 0.322 0.000 0.852 49 D CB -0.239 40.926 40.800 0.608 0.000 0.947 49 D HN 0.373 nan 8.370 nan 0.000 0.494 50 D N -0.457 120.093 120.400 0.250 0.000 2.349 50 D HA -0.094 4.623 4.640 0.128 0.000 0.224 50 D C 0.921 177.318 176.300 0.161 0.000 1.029 50 D CA 0.304 54.449 54.000 0.241 0.000 0.879 50 D CB 0.289 41.253 40.800 0.272 0.000 0.906 50 D HN 0.183 nan 8.370 nan 0.000 0.528 51 H N -0.839 118.305 119.070 0.123 0.000 2.547 51 H HA 0.089 4.722 4.556 0.128 0.000 0.272 51 H C 2.096 177.436 175.328 0.021 0.000 0.971 51 H CA 0.227 56.323 56.048 0.080 0.000 1.245 51 H CB 0.448 30.265 29.762 0.092 0.000 1.440 51 H HN 0.057 nan 8.280 nan 0.000 0.540 52 V N -0.053 119.905 119.914 0.073 0.000 2.331 52 V HA -0.108 4.088 4.120 0.128 0.000 0.242 52 V C 2.378 178.430 176.094 -0.069 0.000 1.034 52 V CA 1.119 63.384 62.300 -0.058 0.000 1.027 52 V CB -0.507 31.146 31.823 -0.282 0.000 0.667 52 V HN 0.206 nan 8.190 nan 0.000 0.457 53 V N 0.013 119.866 119.914 -0.102 0.000 3.140 53 V HA -0.138 4.059 4.120 0.128 0.000 0.269 53 V C 1.736 177.783 176.094 -0.079 0.000 1.149 53 V CA 2.157 64.360 62.300 -0.162 0.000 1.162 53 V CB -0.049 31.575 31.823 -0.331 0.000 0.756 53 V HN 0.599 nan 8.190 nan 0.000 0.523 54 S N -0.543 115.159 115.700 0.003 0.000 2.629 54 S HA 0.428 4.974 4.470 0.128 0.000 0.236 54 S C 1.274 175.881 174.600 0.013 0.000 1.010 54 S CA 0.414 58.627 58.200 0.021 0.000 0.981 54 S CB 0.947 64.201 63.200 0.090 0.000 0.919 54 S HN 1.015 nan 8.310 nan 0.000 0.514 55 G N 2.316 111.119 108.800 0.004 0.000 2.159 55 G HA2 -0.312 3.725 3.960 0.128 0.000 0.256 55 G HA3 -0.312 3.725 3.960 0.128 0.000 0.256 55 G C 0.485 175.386 174.900 0.002 0.000 0.977 55 G CA 0.541 45.640 45.100 -0.003 0.000 0.652 55 G HN 0.572 nan 8.290 nan 0.000 0.531 56 N N -0.607 118.101 118.700 0.013 0.000 2.416 56 N HA 0.316 5.133 4.740 0.128 0.000 0.177 56 N C 0.762 176.263 175.510 -0.015 0.000 1.036 56 N CA 0.553 53.579 53.050 -0.039 0.000 0.901 56 N CB 0.459 38.851 38.487 -0.158 0.000 0.976 56 N HN 0.524 nan 8.380 nan 0.000 0.444 57 L N 0.820 122.072 121.223 0.048 0.000 2.346 57 L HA 0.501 4.918 4.340 0.128 0.000 0.274 57 L C -1.125 175.771 176.870 0.043 0.000 1.007 57 L CA -0.904 53.981 54.840 0.075 0.000 0.818 57 L CB 1.971 44.124 42.059 0.156 0.000 1.284 57 L HN -0.197 nan 8.230 nan 0.000 0.424 58 V N 2.939 122.880 119.914 0.044 0.000 2.398 58 V HA 0.608 4.805 4.120 0.128 0.000 0.286 58 V C -0.137 175.979 176.094 0.036 0.000 1.026 58 V CA -0.169 62.145 62.300 0.023 0.000 0.868 58 V CB 1.711 33.544 31.823 0.018 0.000 0.982 58 V HN 0.821 nan 8.190 nan 0.000 0.443 59 T N 5.988 120.546 114.554 0.007 0.000 2.932 59 T HA 0.443 4.870 4.350 0.128 0.000 0.318 59 T C -2.889 171.762 174.700 -0.083 0.000 1.265 59 T CA -0.731 61.369 62.100 -0.001 0.000 1.036 59 T CB 2.360 71.258 68.868 0.051 0.000 1.209 59 T HN 0.507 nan 8.240 nan 0.000 0.484 60 P HA 0.283 nan 4.420 nan 0.000 0.266 60 P C -0.961 176.155 177.300 -0.306 0.000 1.195 60 P CA -0.134 62.757 63.100 -0.347 0.000 0.768 60 P CB 0.604 31.869 31.700 -0.726 0.000 0.838 61 L N 3.734 124.908 121.223 -0.083 0.000 2.303 61 L HA 0.540 4.957 4.340 0.128 0.000 0.266 61 L C -1.887 175.148 176.870 0.274 0.000 1.011 61 L CA -2.517 52.371 54.840 0.079 0.000 0.818 61 L CB 1.676 43.776 42.059 0.068 0.000 1.326 61 L HN 0.277 nan 8.230 nan 0.000 0.435 62 P HA 0.176 nan 4.420 nan 0.000 0.272 62 P C -1.055 176.321 177.300 0.127 0.000 1.240 62 P CA -0.142 63.050 63.100 0.152 0.000 0.791 62 P CB 2.018 33.742 31.700 0.040 0.000 0.978 63 V N 1.408 121.314 119.914 -0.015 0.000 3.087 63 V HA 0.497 4.693 4.120 0.128 0.000 0.306 63 V C -1.002 175.045 176.094 -0.079 0.000 1.187 63 V CA -0.977 61.326 62.300 0.005 0.000 0.999 63 V CB 2.181 34.004 31.823 0.001 0.000 1.049 63 V HN 0.385 nan 8.190 nan 0.000 0.431 64 I N 4.964 125.481 120.570 -0.089 0.000 2.411 64 I HA 0.499 4.746 4.170 0.128 0.000 0.284 64 I C -0.178 175.968 176.117 0.049 0.000 1.012 64 I CA -0.489 60.760 61.300 -0.084 0.000 1.119 64 I CB 1.284 39.077 38.000 -0.344 0.000 1.261 64 I HN 0.384 nan 8.210 nan 0.000 0.448 65 L N 4.706 126.036 121.223 0.178 0.000 2.777 65 L HA 0.857 5.273 4.340 0.128 0.000 0.195 65 L C 0.876 177.738 176.870 -0.014 0.000 1.190 65 L CA -0.439 54.533 54.840 0.219 0.000 0.933 65 L CB 0.207 42.352 42.059 0.143 0.000 1.758 65 L HN 0.919 nan 8.230 nan 0.000 0.515 66 G N -0.639 107.995 108.800 -0.276 0.000 2.784 66 G HA2 0.060 4.097 3.960 0.128 0.000 0.686 66 G HA3 0.060 4.097 3.960 0.128 0.000 0.686 66 G C -0.546 174.274 174.900 -0.132 0.000 1.156 66 G CA -0.095 44.460 45.100 -0.909 0.000 0.757 66 G HN 1.163 nan 8.290 nan 0.000 0.642 67 H N -0.656 118.230 119.070 -0.307 0.000 3.419 67 H HA 0.202 4.835 4.556 0.127 0.000 0.235 67 H C 0.148 175.423 175.328 -0.087 0.000 1.079 67 H CA 0.461 56.410 56.048 -0.165 0.000 1.094 67 H CB 0.155 29.796 29.762 -0.202 0.000 1.254 67 H HN 0.644 nan 8.280 nan 0.000 0.783 68 E N 1.495 121.529 120.200 -0.277 0.000 2.028 68 E HA 0.648 5.074 4.350 0.128 0.000 0.266 68 E C -0.881 175.667 176.600 -0.087 0.000 0.962 68 E CA -0.322 55.961 56.400 -0.195 0.000 0.784 68 E CB 0.565 30.092 29.700 -0.288 0.000 1.114 68 E HN 0.521 nan 8.360 nan 0.000 0.414 69 A N 2.641 125.445 122.820 -0.027 0.000 2.564 69 A HA 0.859 5.256 4.320 0.128 0.000 0.291 69 A C -1.694 175.893 177.584 0.005 0.000 1.102 69 A CA -0.242 51.792 52.037 -0.005 0.000 0.660 69 A CB 1.494 20.489 19.000 -0.008 0.000 1.283 69 A HN 0.548 nan 8.150 nan 0.000 0.430 70 A N -0.785 122.041 122.820 0.010 0.000 2.515 70 A HA 0.987 5.384 4.320 0.128 0.000 0.298 70 A C -0.063 177.515 177.584 -0.009 0.000 1.059 70 A CA 0.061 52.099 52.037 0.002 0.000 0.698 70 A CB 1.550 20.552 19.000 0.003 0.000 1.289 70 A HN 2.602 nan 8.150 nan 0.000 0.404 71 G N -0.339 108.448 108.800 -0.021 0.000 2.554 71 G HA2 0.572 4.608 3.960 0.128 0.000 0.306 71 G HA3 0.572 4.608 3.960 0.128 0.000 0.306 71 G C -1.768 173.114 174.900 -0.030 0.000 1.320 71 G CA -0.525 44.548 45.100 -0.045 0.000 0.800 71 G HN 0.749 nan 8.290 nan 0.000 0.481 72 I N 0.442 120.989 120.570 -0.039 0.000 2.474 72 I HA 0.365 4.612 4.170 0.128 0.000 0.294 72 I C 0.011 176.125 176.117 -0.006 0.000 1.005 72 I CA -1.057 60.233 61.300 -0.018 0.000 1.113 72 I CB 2.299 40.288 38.000 -0.019 0.000 1.289 72 I HN 0.178 nan 8.210 nan 0.000 0.436 73 V N 6.066 125.985 119.914 0.008 0.000 2.521 73 V HA 0.005 4.202 4.120 0.128 0.000 0.286 73 V C 1.142 177.256 176.094 0.032 0.000 1.034 73 V CA 0.273 62.586 62.300 0.020 0.000 1.045 73 V CB 0.971 32.804 31.823 0.017 0.000 0.974 73 V HN 0.832 nan 8.190 nan 0.000 0.480 74 E N 2.962 123.194 120.200 0.054 0.000 2.290 74 E HA 0.059 4.485 4.350 0.128 0.000 0.197 74 E C 0.463 177.084 176.600 0.036 0.000 0.948 74 E CA 0.801 57.242 56.400 0.068 0.000 0.895 74 E CB 0.911 30.700 29.700 0.148 0.000 0.865 74 E HN 0.833 nan 8.360 nan 0.000 0.486 75 S N -0.422 115.292 115.700 0.024 0.000 2.547 75 S HA 0.545 5.092 4.470 0.128 0.000 0.270 75 S C -0.585 174.017 174.600 0.002 0.000 1.150 75 S CA -0.706 57.497 58.200 0.004 0.000 0.850 75 S CB 1.778 64.971 63.200 -0.011 0.000 1.118 75 S HN 0.052 nan 8.310 nan 0.000 0.461 76 V N -0.460 119.451 119.914 -0.005 0.000 2.680 76 V HA 0.988 5.184 4.120 0.128 0.000 0.309 76 V C 0.738 176.818 176.094 -0.022 0.000 1.052 76 V CA -0.306 61.991 62.300 -0.004 0.000 0.908 76 V CB 0.962 32.786 31.823 0.003 0.000 1.001 76 V HN 1.301 nan 8.190 nan 0.000 0.431 77 G N 1.814 110.596 108.800 -0.030 0.000 2.621 77 G HA2 0.457 4.494 3.960 0.128 0.000 0.271 77 G HA3 0.457 4.494 3.960 0.128 0.000 0.271 77 G C -0.266 174.572 174.900 -0.103 0.000 1.236 77 G CA -0.668 44.390 45.100 -0.070 0.000 0.958 77 G HN 0.900 nan 8.290 nan 0.000 0.512 78 E N -0.640 119.459 120.200 -0.168 0.000 2.452 78 E HA 0.346 4.773 4.350 0.128 0.000 0.261 78 E C 1.210 177.650 176.600 -0.267 0.000 0.987 78 E CA 1.176 57.459 56.400 -0.196 0.000 0.926 78 E CB 0.428 29.988 29.700 -0.234 0.000 0.934 78 E HN 0.975 nan 8.360 nan 0.000 0.452 79 G N 1.908 110.640 108.800 -0.114 0.000 2.203 79 G HA2 -0.291 3.746 3.960 0.128 0.000 0.263 79 G HA3 -0.291 3.746 3.960 0.128 0.000 0.263 79 G C 0.158 175.149 174.900 0.151 0.000 1.012 79 G CA 0.147 45.263 45.100 0.025 0.000 0.749 79 G HN 0.389 nan 8.290 nan 0.000 0.512 80 V N 1.304 121.266 119.914 0.080 0.000 2.427 80 V HA 0.430 4.627 4.120 0.128 0.000 0.268 80 V C 1.649 177.785 176.094 0.070 0.000 1.046 80 V CA 0.889 63.256 62.300 0.111 0.000 0.970 80 V CB 1.022 32.882 31.823 0.062 0.000 1.001 80 V HN 0.664 nan 8.190 nan 0.000 0.476 81 T N -0.004 114.591 114.554 0.069 0.000 3.042 81 T HA -0.093 4.334 4.350 0.128 0.000 0.245 81 T C 1.885 176.600 174.700 0.025 0.000 1.029 81 T CA 0.782 62.907 62.100 0.041 0.000 1.120 81 T CB -0.276 68.615 68.868 0.039 0.000 0.917 81 T HN 0.674 nan 8.240 nan 0.000 0.467 82 T N 1.725 116.293 114.554 0.023 0.000 2.803 82 T HA 0.033 4.460 4.350 0.128 0.000 0.269 82 T C 0.924 175.630 174.700 0.010 0.000 1.052 82 T CA 0.984 63.091 62.100 0.012 0.000 1.136 82 T CB -1.093 67.780 68.868 0.008 0.000 0.864 82 T HN 0.721 nan 8.240 nan 0.000 0.467 83 V N -3.693 116.230 119.914 0.015 0.000 3.160 83 V HA 0.922 5.118 4.120 0.128 0.000 0.310 83 V C -1.339 174.763 176.094 0.013 0.000 1.181 83 V CA -1.461 60.846 62.300 0.012 0.000 1.047 83 V CB 2.533 34.364 31.823 0.013 0.000 1.068 83 V HN 0.017 nan 8.190 nan 0.000 0.441 84 K N 0.435 120.842 120.400 0.010 0.000 2.522 84 K HA 0.659 5.056 4.320 0.128 0.000 0.275 84 K C -3.089 173.517 176.600 0.009 0.000 1.006 84 K CA -2.127 54.165 56.287 0.009 0.000 0.890 84 K CB 1.919 34.423 32.500 0.007 0.000 1.475 84 K HN 0.498 nan 8.250 nan 0.000 0.441 85 P HA -0.000 nan 4.420 nan 0.000 0.269 85 P C 0.751 178.057 177.300 0.010 0.000 1.211 85 P CA 1.482 64.588 63.100 0.011 0.000 0.781 85 P CB 0.390 32.096 31.700 0.010 0.000 0.877 86 G N 0.905 109.713 108.800 0.013 0.000 2.507 86 G HA2 -0.260 3.777 3.960 0.128 0.000 0.240 86 G HA3 -0.260 3.777 3.960 0.128 0.000 0.240 86 G C 0.128 175.032 174.900 0.007 0.000 1.119 86 G CA 0.340 45.446 45.100 0.010 0.000 0.664 86 G HN 0.546 nan 8.290 nan 0.000 0.516 87 D N 1.363 121.767 120.400 0.007 0.000 2.406 87 D HA 0.398 5.115 4.640 0.128 0.000 0.234 87 D C 0.773 177.075 176.300 0.004 0.000 1.196 87 D CA 0.532 54.535 54.000 0.005 0.000 0.881 87 D CB 0.447 41.251 40.800 0.006 0.000 1.205 87 D HN 0.416 nan 8.370 nan 0.000 0.453 88 K N 0.320 120.722 120.400 0.003 0.000 2.156 88 K HA 0.519 4.916 4.320 0.128 0.000 0.271 88 K C -0.556 176.046 176.600 0.003 0.000 0.995 88 K CA -0.757 55.532 56.287 0.002 0.000 0.890 88 K CB 1.360 33.862 32.500 0.004 0.000 1.073 88 K HN 0.305 nan 8.250 nan 0.000 0.454 89 V N 0.121 120.036 119.914 0.002 0.000 3.159 89 V HA 0.609 4.806 4.120 0.128 0.000 0.308 89 V C -0.801 175.297 176.094 0.007 0.000 1.190 89 V CA -1.075 61.228 62.300 0.006 0.000 1.037 89 V CB 1.942 33.770 31.823 0.009 0.000 1.060 89 V HN 0.645 nan 8.190 nan 0.000 0.437 90 I N 3.172 123.751 120.570 0.015 0.000 2.439 90 I HA 0.431 4.678 4.170 0.128 0.000 0.283 90 I C -2.546 173.599 176.117 0.047 0.000 1.023 90 I CA -2.045 59.272 61.300 0.027 0.000 1.100 90 I CB 2.848 40.866 38.000 0.029 0.000 1.238 90 I HN 0.535 nan 8.210 nan 0.000 0.445 91 P HA 0.103 nan 4.420 nan 0.000 0.265 91 P C -0.709 176.670 177.300 0.131 0.000 1.222 91 P CA 0.019 63.163 63.100 0.074 0.000 0.767 91 P CB 0.412 32.147 31.700 0.058 0.000 0.801 92 L N 5.008 126.316 121.223 0.141 0.000 2.361 92 L HA 0.213 4.630 4.340 0.128 0.000 0.278 92 L C 1.694 178.676 176.870 0.186 0.000 1.113 92 L CA -0.653 54.324 54.840 0.228 0.000 0.849 92 L CB -0.326 41.839 42.059 0.177 0.000 1.155 92 L HN 0.368 nan 8.230 nan 0.000 0.452 93 F N 0.215 120.180 119.950 0.025 0.000 2.795 93 F HA 0.262 4.865 4.527 0.127 0.000 0.303 93 F C 0.283 176.008 175.800 -0.125 0.000 1.186 93 F CA -0.191 57.739 58.000 -0.117 0.000 1.415 93 F CB -0.190 38.724 39.000 -0.145 0.000 1.106 93 F HN 0.358 nan 8.300 nan 0.000 0.558 94 T N 2.503 116.969 114.554 -0.147 0.000 3.435 94 T HA 0.271 4.698 4.350 0.128 0.000 0.344 94 T C -2.951 171.764 174.700 0.025 0.000 1.211 94 T CA -0.972 61.071 62.100 -0.095 0.000 1.104 94 T CB 2.859 71.647 68.868 -0.134 0.000 1.196 94 T HN -0.156 nan 8.240 nan 0.000 0.471 95 P HA 0.388 nan 4.420 nan 0.000 0.281 95 P C -1.136 176.143 177.300 -0.035 0.000 1.281 95 P CA -0.621 62.467 63.100 -0.020 0.000 0.811 95 P CB 1.255 32.934 31.700 -0.034 0.000 1.154 96 Q N 0.180 119.958 119.800 -0.038 0.000 3.122 96 Q HA 0.213 4.630 4.340 0.128 0.000 0.282 96 Q C 1.121 177.095 176.000 -0.043 0.000 0.947 96 Q CA -0.415 55.363 55.803 -0.041 0.000 0.812 96 Q CB -0.300 28.411 28.738 -0.045 0.000 1.333 96 Q HN 0.603 nan 8.270 nan 0.000 0.430 97 C N 0.290 119.561 119.300 -0.048 0.000 2.396 97 C HA -0.043 4.493 4.460 0.128 0.000 0.279 97 C C 1.788 176.745 174.990 -0.055 0.000 1.229 97 C CA 1.292 60.278 59.018 -0.055 0.000 1.801 97 C CB -1.253 26.453 27.740 -0.057 0.000 2.050 97 C HN 1.018 nan 8.230 nan 0.000 0.491 98 G N 0.182 108.955 108.800 -0.045 0.000 2.336 98 G HA2 -0.311 3.725 3.960 0.128 0.000 0.233 98 G HA3 -0.311 3.725 3.960 0.128 0.000 0.233 98 G C 0.861 175.739 174.900 -0.037 0.000 1.053 98 G CA 0.670 45.746 45.100 -0.040 0.000 0.625 98 G HN 0.583 nan 8.290 nan 0.000 0.511 99 K N 0.194 120.570 120.400 -0.041 0.000 2.354 99 K HA 0.368 4.765 4.320 0.128 0.000 0.194 99 K C 1.512 178.096 176.600 -0.026 0.000 1.038 99 K CA 0.538 56.804 56.287 -0.034 0.000 1.052 99 K CB 0.326 32.801 32.500 -0.042 0.000 0.861 99 K HN 0.822 nan 8.250 nan 0.000 0.535 100 C N -0.465 118.820 119.300 -0.026 0.000 2.500 100 C HA 0.373 4.910 4.460 0.128 0.000 0.367 100 C C 1.891 176.876 174.990 -0.009 0.000 1.283 100 C CA -1.045 57.962 59.018 -0.018 0.000 2.456 100 C CB 1.336 29.062 27.740 -0.023 0.000 2.457 100 C HN 0.536 nan 8.230 nan 0.000 0.632 101 R N 0.958 121.457 120.500 -0.002 0.000 2.112 101 R HA -0.136 4.281 4.340 0.128 0.000 0.242 101 R C 1.922 178.228 176.300 0.010 0.000 1.137 101 R CA 2.736 58.839 56.100 0.004 0.000 0.944 101 R CB -0.648 29.658 30.300 0.009 0.000 0.857 101 R HN 0.813 nan 8.270 nan 0.000 0.435 102 V N 0.225 120.150 119.914 0.018 0.000 2.252 102 V HA -0.395 3.801 4.120 0.128 0.000 0.249 102 V C 2.629 178.734 176.094 0.017 0.000 1.056 102 V CA 2.102 64.419 62.300 0.029 0.000 1.022 102 V CB -0.665 31.188 31.823 0.050 0.000 0.641 102 V HN 0.586 nan 8.190 nan 0.000 0.445 103 C N -0.384 118.918 119.300 0.004 0.000 2.401 103 C HA -0.195 4.342 4.460 0.128 0.000 0.276 103 C C 2.788 177.775 174.990 -0.004 0.000 1.233 103 C CA 1.346 60.361 59.018 -0.005 0.000 1.753 103 C CB -1.048 26.682 27.740 -0.017 0.000 2.029 103 C HN 0.541 nan 8.230 nan 0.000 0.478 104 K N 0.196 120.594 120.400 -0.003 0.000 2.211 104 K HA -0.068 4.329 4.320 0.128 0.000 0.203 104 K C 0.771 177.371 176.600 0.001 0.000 1.050 104 K CA 0.354 56.639 56.287 -0.003 0.000 0.945 104 K CB -0.209 32.288 32.500 -0.004 0.000 0.732 104 K HN 0.417 nan 8.250 nan 0.000 0.451 105 N N 1.572 120.275 118.700 0.004 0.000 2.452 105 N HA -0.008 4.809 4.740 0.128 0.000 0.266 105 N C -1.795 173.719 175.510 0.006 0.000 1.175 105 N CA -1.506 51.548 53.050 0.006 0.000 0.945 105 N CB 1.195 39.688 38.487 0.009 0.000 1.063 105 N HN -0.068 nan 8.380 nan 0.000 0.472 106 P HA -0.124 nan 4.420 nan 0.000 0.219 106 P C -0.170 177.134 177.300 0.007 0.000 1.146 106 P CA 1.334 64.438 63.100 0.007 0.000 0.808 106 P CB 0.371 32.075 31.700 0.007 0.000 0.779 107 E N -0.396 119.806 120.200 0.004 0.000 2.423 107 E HA 0.205 4.632 4.350 0.128 0.000 0.198 107 E C -0.273 176.328 176.600 0.001 0.000 1.038 107 E CA -0.166 56.233 56.400 -0.001 0.000 1.011 107 E CB 0.257 29.954 29.700 -0.004 0.000 1.118 107 E HN 0.135 nan 8.360 nan 0.000 0.451 108 S N 1.013 116.719 115.700 0.011 0.000 2.540 108 S HA 0.223 4.770 4.470 0.128 0.000 0.275 108 S C -0.002 174.621 174.600 0.038 0.000 1.123 108 S CA -1.013 57.201 58.200 0.025 0.000 0.907 108 S CB 1.066 64.284 63.200 0.031 0.000 1.081 108 S HN 0.336 nan 8.310 nan 0.000 0.476 109 N N 0.428 119.168 118.700 0.067 0.000 2.143 109 N HA -0.019 4.797 4.740 0.128 0.000 0.222 109 N C -0.514 175.062 175.510 0.111 0.000 1.264 109 N CA -0.180 52.912 53.050 0.070 0.000 0.897 109 N CB -0.105 38.414 38.487 0.053 0.000 1.092 109 N HN 0.608 nan 8.380 nan 0.000 0.516 110 Y N 2.521 122.823 120.300 0.004 0.000 2.623 110 Y HA 0.296 4.923 4.550 0.128 0.000 0.341 110 Y C 0.391 176.290 175.900 -0.002 0.000 1.292 110 Y CA -1.104 56.998 58.100 0.005 0.000 1.840 110 Y CB -0.672 37.790 38.460 0.004 0.000 1.865 110 Y HN 0.223 nan 8.280 nan 0.000 0.440 111 C N 5.477 124.716 119.300 -0.102 0.000 2.611 111 C HA 0.031 4.567 4.460 0.128 0.000 0.416 111 C C 1.200 176.069 174.990 -0.202 0.000 1.366 111 C CA -0.747 58.204 59.018 -0.111 0.000 1.761 111 C CB -0.709 26.981 27.740 -0.084 0.000 2.619 111 C HN 0.734 nan 8.230 nan 0.000 0.606 112 L N 6.232 127.382 121.223 -0.122 0.000 2.949 112 L HA 0.128 4.544 4.340 0.128 0.000 0.263 112 L C 1.438 178.247 176.870 -0.103 0.000 1.190 112 L CA 1.246 56.019 54.840 -0.111 0.000 1.022 112 L CB -1.494 40.536 42.059 -0.048 0.000 1.313 112 L HN 0.685 nan 8.230 nan 0.000 0.413 113 K N -0.395 119.927 120.400 -0.129 0.000 2.517 113 K HA 0.169 4.566 4.320 0.128 0.000 0.210 113 K C 0.398 176.923 176.600 -0.125 0.000 1.166 113 K CA -0.156 56.071 56.287 -0.100 0.000 1.030 113 K CB 0.256 32.710 32.500 -0.078 0.000 0.974 113 K HN 0.475 nan 8.250 nan 0.000 0.585 114 N N 0.528 119.106 118.700 -0.205 0.000 2.508 114 N HA 0.017 4.833 4.740 0.128 0.000 0.264 114 N C -0.122 175.299 175.510 -0.150 0.000 1.216 114 N CA -0.103 52.818 53.050 -0.215 0.000 0.943 114 N CB 0.737 38.986 38.487 -0.397 0.000 1.113 114 N HN -0.258 nan 8.380 nan 0.000 0.447 115 D N 0.512 120.853 120.400 -0.098 0.000 2.587 115 D HA 0.109 4.825 4.640 0.128 0.000 0.233 115 D C 0.372 176.658 176.300 -0.023 0.000 1.213 115 D CA -0.200 53.770 54.000 -0.050 0.000 0.827 115 D CB -0.011 40.768 40.800 -0.034 0.000 1.006 115 D HN 0.575 nan 8.370 nan 0.000 0.490 116 L N -0.890 120.330 121.223 -0.005 0.000 2.269 116 L HA 0.375 4.792 4.340 0.128 0.000 0.200 116 L C 2.069 179.020 176.870 0.135 0.000 1.069 116 L CA 1.343 56.234 54.840 0.084 0.000 0.804 116 L CB -0.716 41.458 42.059 0.192 0.000 0.987 116 L HN 0.118 nan 8.230 nan 0.000 0.468 117 G N 0.254 109.170 108.800 0.192 0.000 2.587 117 G HA2 -0.241 3.796 3.960 0.128 0.000 0.217 117 G HA3 -0.241 3.796 3.960 0.128 0.000 0.217 117 G C 0.536 175.494 174.900 0.098 0.000 1.240 117 G CA 0.877 46.091 45.100 0.190 0.000 0.794 117 G HN 0.473 nan 8.290 nan 0.000 0.580 118 N N 0.994 119.735 118.700 0.069 0.000 2.609 118 N HA 0.288 5.104 4.740 0.128 0.000 0.268 118 N C -3.119 172.416 175.510 0.041 0.000 1.106 118 N CA -0.845 52.234 53.050 0.050 0.000 0.823 118 N CB 2.459 40.970 38.487 0.041 0.000 1.263 118 N HN -0.003 nan 8.380 nan 0.000 0.533 119 P HA 0.118 nan 4.420 nan 0.000 0.261 119 P C 0.832 178.156 177.300 0.040 0.000 1.203 119 P CA 0.015 63.144 63.100 0.050 0.000 0.767 119 P CB 1.081 32.826 31.700 0.076 0.000 0.785 120 R N 2.759 123.287 120.500 0.047 0.000 2.112 120 R HA 0.055 4.472 4.340 0.128 0.000 0.216 120 R C 1.259 177.622 176.300 0.105 0.000 1.080 120 R CA 1.010 57.147 56.100 0.061 0.000 0.996 120 R CB -0.355 29.976 30.300 0.051 0.000 0.902 120 R HN 0.803 nan 8.270 nan 0.000 0.449 121 G N 1.390 110.271 108.800 0.134 0.000 2.160 121 G HA2 -0.270 3.767 3.960 0.128 0.000 0.244 121 G HA3 -0.270 3.767 3.960 0.128 0.000 0.244 121 G C 0.225 175.345 174.900 0.366 0.000 1.022 121 G CA 0.739 45.996 45.100 0.262 0.000 0.741 121 G HN 0.524 nan 8.290 nan 0.000 0.508 122 T N -2.744 111.916 114.554 0.176 0.000 2.573 122 T HA 0.831 5.257 4.350 0.128 0.000 0.259 122 T C -0.021 174.578 174.700 -0.170 0.000 0.886 122 T CA -0.947 61.170 62.100 0.029 0.000 1.110 122 T CB 2.045 70.932 68.868 0.032 0.000 1.421 122 T HN 0.569 nan 8.240 nan 0.000 0.523 123 L N 0.841 121.906 121.223 -0.264 0.000 2.354 123 L HA 0.437 4.854 4.340 0.128 0.000 0.269 123 L C 1.613 178.414 176.870 -0.115 0.000 1.005 123 L CA -1.015 53.681 54.840 -0.239 0.000 0.819 123 L CB 2.060 43.940 42.059 -0.297 0.000 1.311 123 L HN 0.812 nan 8.230 nan 0.000 0.423 124 Q N 0.842 120.598 119.800 -0.073 0.000 2.340 124 Q HA -0.293 4.123 4.340 0.128 0.000 0.215 124 Q C 1.303 177.283 176.000 -0.033 0.000 0.998 124 Q CA 2.312 58.088 55.803 -0.045 0.000 0.921 124 Q CB -0.035 28.682 28.738 -0.035 0.000 0.926 124 Q HN 0.753 nan 8.270 nan 0.000 0.426 125 D N -2.254 118.124 120.400 -0.037 0.000 2.312 125 D HA -0.083 4.633 4.640 0.128 0.000 0.211 125 D C 1.330 177.617 176.300 -0.021 0.000 0.964 125 D CA 1.370 55.358 54.000 -0.021 0.000 0.877 125 D CB 0.265 41.052 40.800 -0.021 0.000 0.924 125 D HN 0.373 nan 8.370 nan 0.000 0.515 126 G N -0.166 108.616 108.800 -0.030 0.000 2.316 126 G HA2 -0.202 3.835 3.960 0.128 0.000 0.203 126 G HA3 -0.202 3.835 3.960 0.128 0.000 0.203 126 G C 0.537 175.426 174.900 -0.018 0.000 0.999 126 G CA 0.315 45.405 45.100 -0.016 0.000 0.649 126 G HN 0.737 nan 8.290 nan 0.000 0.489 127 T N -0.945 113.584 114.554 -0.043 0.000 2.919 127 T HA 0.825 5.252 4.350 0.128 0.000 0.282 127 T C 0.188 174.844 174.700 -0.073 0.000 1.020 127 T CA -0.747 61.329 62.100 -0.039 0.000 0.994 127 T CB 2.256 71.106 68.868 -0.030 0.000 1.180 127 T HN 0.441 nan 8.240 nan 0.000 0.566 128 R N -0.521 119.980 120.500 0.003 0.000 2.797 128 R HA 0.617 5.034 4.340 0.128 0.000 0.251 128 R C 0.395 176.752 176.300 0.095 0.000 1.107 128 R CA -1.117 55.060 56.100 0.130 0.000 1.084 128 R CB 0.871 31.266 30.300 0.158 0.000 1.205 128 R HN 0.501 nan 8.270 nan 0.000 0.515 129 R N 0.306 120.870 120.500 0.106 0.000 2.539 129 R HA 0.228 4.644 4.340 0.128 0.000 0.342 129 R C -0.722 175.348 176.300 -0.383 0.000 0.941 129 R CA 0.050 56.022 56.100 -0.213 0.000 1.146 129 R CB 0.609 30.694 30.300 -0.359 0.000 1.541 129 R HN 0.330 nan 8.270 nan 0.000 0.525 130 F N 0.105 120.057 119.950 0.004 0.000 2.522 130 F HA 0.566 5.159 4.527 0.109 0.000 0.324 130 F C 0.461 176.244 175.800 -0.029 0.000 1.077 130 F CA -0.664 57.306 58.000 -0.049 0.000 0.944 130 F CB 2.233 41.160 39.000 -0.122 0.000 1.175 130 F HN -0.382 nan 8.300 nan 0.000 0.468 131 T N 1.412 116.067 114.554 0.167 0.000 3.032 131 T HA 0.329 4.755 4.350 0.128 0.000 0.312 131 T C -0.526 174.237 174.700 0.105 0.000 1.078 131 T CA -0.517 61.647 62.100 0.106 0.000 1.028 131 T CB 1.604 70.515 68.868 0.072 0.000 1.091 131 T HN 0.885 nan 8.240 nan 0.000 0.457 132 C N 3.142 122.505 119.300 0.104 0.000 2.529 132 C HA 0.478 5.014 4.460 0.128 0.000 0.076 132 C C 0.242 175.315 174.990 0.139 0.000 2.319 132 C CA -0.377 58.710 59.018 0.116 0.000 1.550 132 C CB -0.102 27.706 27.740 0.113 0.000 2.479 132 C HN 0.940 nan 8.230 nan 0.000 0.351 133 R N 1.173 121.786 120.500 0.188 0.000 3.268 133 R HA 0.368 4.784 4.340 0.128 0.000 0.217 133 R C 1.096 177.470 176.300 0.123 0.000 1.568 133 R CA 0.770 56.954 56.100 0.141 0.000 1.322 133 R CB -0.613 29.771 30.300 0.139 0.000 1.280 133 R HN 1.041 nan 8.270 nan 0.000 0.667 134 G N 1.819 110.677 108.800 0.097 0.000 2.413 134 G HA2 -0.410 3.626 3.960 0.128 0.000 0.259 134 G HA3 -0.410 3.626 3.960 0.128 0.000 0.259 134 G C 0.071 175.025 174.900 0.091 0.000 1.003 134 G CA 0.475 45.622 45.100 0.079 0.000 0.629 134 G HN 0.493 nan 8.290 nan 0.000 0.548 135 K N 2.446 122.926 120.400 0.133 0.000 2.258 135 K HA 0.422 4.819 4.320 0.128 0.000 0.284 135 K C -2.211 174.462 176.600 0.122 0.000 1.051 135 K CA -1.604 54.772 56.287 0.148 0.000 0.923 135 K CB 1.556 34.208 32.500 0.252 0.000 1.046 135 K HN 0.194 nan 8.250 nan 0.000 0.474 136 P HA 0.095 nan 4.420 nan 0.000 0.272 136 P C -0.529 176.780 177.300 0.014 0.000 1.223 136 P CA -0.074 63.055 63.100 0.048 0.000 0.784 136 P CB 0.692 32.401 31.700 0.016 0.000 0.923 137 I N 1.410 122.002 120.570 0.037 0.000 2.646 137 I HA 0.340 4.587 4.170 0.128 0.000 0.299 137 I C 0.761 176.901 176.117 0.039 0.000 1.036 137 I CA -1.015 60.274 61.300 -0.018 0.000 1.074 137 I CB 0.683 38.626 38.000 -0.095 0.000 1.258 137 I HN 0.419 nan 8.210 nan 0.000 0.430 138 H N 3.118 122.256 119.070 0.112 0.000 2.551 138 H HA 0.303 4.938 4.556 0.132 0.000 0.358 138 H C -0.214 175.233 175.328 0.198 0.000 1.151 138 H CA 0.020 56.187 56.048 0.199 0.000 1.374 138 H CB 0.671 30.519 29.762 0.144 0.000 1.473 138 H HN 0.361 nan 8.280 nan 0.000 0.574 139 H N 2.038 121.324 119.070 0.359 0.000 2.552 139 H HA 0.047 4.684 4.556 0.134 0.000 0.311 139 H C -0.678 174.819 175.328 0.282 0.000 1.071 139 H CA -0.400 55.842 56.048 0.323 0.000 1.307 139 H CB 0.774 30.716 29.762 0.300 0.000 1.416 139 H HN 0.349 nan 8.280 nan 0.000 0.464 140 F N 4.329 124.362 119.950 0.139 0.000 2.411 140 F HA 0.117 4.720 4.527 0.127 0.000 0.355 140 F C 0.896 176.713 175.800 0.029 0.000 1.117 140 F CA -0.833 57.198 58.000 0.053 0.000 1.139 140 F CB 0.080 39.074 39.000 -0.011 0.000 1.120 140 F HN 0.677 nan 8.300 nan 0.000 0.493 141 L N 5.488 126.433 121.223 -0.463 0.000 4.491 141 L HA -0.385 4.032 4.340 0.128 0.000 0.433 141 L C 1.286 178.061 176.870 -0.159 0.000 1.135 141 L CA 1.041 55.590 54.840 -0.486 0.000 0.971 141 L CB -1.664 39.873 42.059 -0.869 0.000 1.949 141 L HN 1.115 nan 8.230 nan 0.000 0.953 142 G N -2.017 106.779 108.800 -0.006 0.000 2.279 142 G HA2 -0.363 3.673 3.960 0.128 0.000 0.223 142 G HA3 -0.363 3.673 3.960 0.128 0.000 0.223 142 G C 0.683 175.662 174.900 0.132 0.000 1.015 142 G CA 0.869 46.007 45.100 0.064 0.000 0.621 142 G HN 0.486 nan 8.290 nan 0.000 0.506 143 T N -2.082 112.525 114.554 0.088 0.000 2.925 143 T HA 0.397 4.824 4.350 0.128 0.000 0.245 143 T C 1.482 176.261 174.700 0.131 0.000 1.025 143 T CA 1.401 63.565 62.100 0.105 0.000 1.149 143 T CB -0.187 68.724 68.868 0.071 0.000 0.866 143 T HN 1.406 nan 8.240 nan 0.000 0.437 144 S N 1.716 117.479 115.700 0.106 0.000 3.628 144 S HA -0.136 4.410 4.470 0.128 0.000 0.373 144 S C 0.770 175.352 174.600 -0.030 0.000 0.968 144 S CA 0.711 58.941 58.200 0.051 0.000 1.215 144 S CB -1.993 61.242 63.200 0.058 0.000 0.912 144 S HN 0.989 nan 8.310 nan 0.000 0.495 145 T N -2.266 112.224 114.554 -0.106 0.000 3.272 145 T HA 0.271 4.698 4.350 0.128 0.000 0.250 145 T C 0.409 175.020 174.700 -0.148 0.000 1.082 145 T CA -0.167 61.846 62.100 -0.146 0.000 0.968 145 T CB -0.372 68.420 68.868 -0.127 0.000 1.015 145 T HN 0.325 nan 8.240 nan 0.000 0.563 146 F N 2.430 122.351 119.950 -0.048 0.000 2.777 146 F HA 0.549 5.149 4.527 0.123 0.000 0.291 146 F C 0.989 176.661 175.800 -0.213 0.000 1.187 146 F CA -1.331 56.644 58.000 -0.042 0.000 1.406 146 F CB -0.591 38.393 39.000 -0.027 0.000 0.982 146 F HN 0.206 nan 8.300 nan 0.000 0.509 147 S N -0.907 114.666 115.700 -0.211 0.000 2.564 147 S HA 0.274 4.821 4.470 0.128 0.000 0.274 147 S C 0.634 174.878 174.600 -0.594 0.000 1.124 147 S CA -0.519 57.488 58.200 -0.321 0.000 0.869 147 S CB 1.467 64.584 63.200 -0.140 0.000 1.105 147 S HN 0.288 nan 8.310 nan 0.000 0.472 148 Q N 0.916 120.420 119.800 -0.494 0.000 2.508 148 Q HA 0.030 4.447 4.340 0.128 0.000 0.214 148 Q C -0.880 174.773 176.000 -0.578 0.000 0.979 148 Q CA 1.168 56.630 55.803 -0.568 0.000 0.911 148 Q CB -0.043 28.578 28.738 -0.195 0.000 0.969 148 Q HN 0.603 nan 8.270 nan 0.000 0.504 149 Y N -1.952 118.227 120.300 -0.202 0.000 2.677 149 Y HA 0.293 4.917 4.550 0.123 0.000 0.334 149 Y C -0.577 175.314 175.900 -0.014 0.000 1.196 149 Y CA -0.956 57.083 58.100 -0.103 0.000 1.059 149 Y CB 2.243 40.677 38.460 -0.043 0.000 1.315 149 Y HN -0.273 nan 8.280 nan 0.000 0.455 150 T N 0.327 114.992 114.554 0.185 0.000 2.957 150 T HA 0.573 5.000 4.350 0.128 0.000 0.336 150 T C -1.841 172.919 174.700 0.101 0.000 1.462 150 T CA -0.818 61.388 62.100 0.178 0.000 1.073 150 T CB 1.579 70.530 68.868 0.138 0.000 1.319 150 T HN 0.325 nan 8.240 nan 0.000 0.485 151 V N 2.369 122.322 119.914 0.066 0.000 2.409 151 V HA 0.802 4.999 4.120 0.128 0.000 0.291 151 V C 0.105 176.262 176.094 0.105 0.000 1.020 151 V CA -0.682 61.642 62.300 0.040 0.000 0.848 151 V CB 1.284 33.084 31.823 -0.039 0.000 0.990 151 V HN 0.937 nan 8.190 nan 0.000 0.430 152 V N 1.292 121.252 119.914 0.076 0.000 3.074 152 V HA 0.745 4.941 4.120 0.128 0.000 0.314 152 V C -0.536 175.583 176.094 0.040 0.000 1.117 152 V CA -0.875 61.471 62.300 0.076 0.000 1.014 152 V CB 2.230 34.099 31.823 0.076 0.000 1.057 152 V HN 0.729 nan 8.190 nan 0.000 0.438 153 D N 0.621 121.037 120.400 0.027 0.000 2.383 153 D HA 0.240 4.956 4.640 0.128 0.000 0.248 153 D C 1.017 177.336 176.300 0.031 0.000 1.170 153 D CA 0.185 54.200 54.000 0.025 0.000 0.977 153 D CB 1.129 41.935 40.800 0.010 0.000 1.120 153 D HN 0.880 nan 8.370 nan 0.000 0.481 154 E N 0.445 120.671 120.200 0.043 0.000 2.110 154 E HA -0.221 4.206 4.350 0.128 0.000 0.193 154 E C 1.008 177.615 176.600 0.012 0.000 0.988 154 E CA 0.913 57.337 56.400 0.039 0.000 0.804 154 E CB 0.056 29.796 29.700 0.067 0.000 0.745 154 E HN 0.470 nan 8.360 nan 0.000 0.458 155 N N -0.164 118.532 118.700 -0.006 0.000 2.449 155 N HA 0.002 4.819 4.740 0.128 0.000 0.191 155 N C 0.277 175.781 175.510 -0.011 0.000 1.161 155 N CA 0.752 53.790 53.050 -0.020 0.000 0.863 155 N CB 0.745 39.206 38.487 -0.043 0.000 0.980 155 N HN 0.103 nan 8.380 nan 0.000 0.458 156 A N -0.851 121.972 122.820 0.006 0.000 2.609 156 A HA 0.414 4.810 4.320 0.128 0.000 0.286 156 A C -0.430 177.176 177.584 0.036 0.000 1.138 156 A CA -0.401 51.648 52.037 0.020 0.000 0.960 156 A CB 0.411 19.425 19.000 0.023 0.000 1.208 156 A HN 0.120 nan 8.150 nan 0.000 0.541 157 V N 0.850 120.779 119.914 0.025 0.000 2.487 157 V HA 0.755 4.952 4.120 0.128 0.000 0.298 157 V C -0.489 175.615 176.094 0.016 0.000 1.028 157 V CA -0.242 62.075 62.300 0.028 0.000 0.860 157 V CB 1.481 33.321 31.823 0.028 0.000 0.991 157 V HN 0.625 nan 8.190 nan 0.000 0.427 158 A N 6.284 129.113 122.820 0.015 0.000 2.303 158 A HA 0.654 5.051 4.320 0.128 0.000 0.320 158 A C -0.321 177.264 177.584 0.001 0.000 1.192 158 A CA -0.691 51.346 52.037 -0.001 0.000 0.821 158 A CB 0.917 19.910 19.000 -0.012 0.000 1.188 158 A HN 0.845 nan 8.150 nan 0.000 0.492 159 K N 2.398 122.796 120.400 -0.004 0.000 2.237 159 K HA 0.580 4.977 4.320 0.128 0.000 0.270 159 K C -0.475 176.122 176.600 -0.006 0.000 1.015 159 K CA -0.164 56.121 56.287 -0.002 0.000 0.949 159 K CB 0.349 32.847 32.500 -0.002 0.000 0.976 159 K HN 0.721 nan 8.250 nan 0.000 0.472 160 I N -1.158 119.411 120.570 -0.003 0.000 3.145 160 I HA 0.331 4.578 4.170 0.128 0.000 0.313 160 I C -0.692 175.426 176.117 0.001 0.000 1.122 160 I CA -1.357 59.942 61.300 -0.002 0.000 0.987 160 I CB 1.440 39.441 38.000 0.002 0.000 1.236 160 I HN 0.482 nan 8.210 nan 0.000 0.453 161 D N 2.391 122.793 120.400 0.002 0.000 2.502 161 D HA 0.094 4.810 4.640 0.128 0.000 0.249 161 D C 1.085 177.388 176.300 0.005 0.000 1.188 161 D CA 0.550 54.550 54.000 0.001 0.000 0.890 161 D CB 1.402 42.202 40.800 -0.000 0.000 1.140 161 D HN 0.731 nan 8.370 nan 0.000 0.505 162 A N 3.636 126.456 122.820 0.000 0.000 2.277 162 A HA 0.147 4.544 4.320 0.128 0.000 0.208 162 A C 1.614 179.199 177.584 0.001 0.000 1.202 162 A CA 1.193 53.231 52.037 0.001 0.000 0.762 162 A CB -0.270 18.730 19.000 -0.001 0.000 0.770 162 A HN 0.606 nan 8.150 nan 0.000 0.487 163 A N -0.953 121.867 122.820 0.000 0.000 2.431 163 A HA 0.469 4.865 4.320 0.128 0.000 0.239 163 A C 0.904 178.494 177.584 0.009 0.000 1.230 163 A CA 0.046 52.082 52.037 -0.003 0.000 0.928 163 A CB -0.023 18.967 19.000 -0.017 0.000 1.006 163 A HN 0.265 nan 8.150 nan 0.000 0.520 164 S N 2.807 118.525 115.700 0.029 0.000 2.560 164 S HA 0.301 4.847 4.470 0.128 0.000 0.284 164 S C -2.408 172.238 174.600 0.077 0.000 1.327 164 S CA -0.364 57.879 58.200 0.072 0.000 1.055 164 S CB 0.245 63.487 63.200 0.069 0.000 0.868 164 S HN 0.399 nan 8.310 nan 0.000 0.506 165 P HA 0.183 nan 4.420 nan 0.000 0.277 165 P C 0.369 177.705 177.300 0.060 0.000 1.354 165 P CA -0.187 62.974 63.100 0.101 0.000 0.891 165 P CB 0.239 32.034 31.700 0.158 0.000 1.058 166 L N 2.243 123.485 121.223 0.033 0.000 2.349 166 L HA -0.177 4.240 4.340 0.128 0.000 0.220 166 L C 1.249 178.121 176.870 0.004 0.000 1.130 166 L CA 1.559 56.407 54.840 0.014 0.000 0.791 166 L CB -0.602 41.468 42.059 0.018 0.000 0.918 166 L HN 0.301 nan 8.230 nan 0.000 0.444 167 E N -0.929 119.277 120.200 0.010 0.000 2.419 167 E HA 0.009 4.436 4.350 0.128 0.000 0.190 167 E C 1.153 177.742 176.600 -0.019 0.000 1.040 167 E CA 0.115 56.516 56.400 0.002 0.000 0.900 167 E CB 0.430 30.137 29.700 0.011 0.000 1.054 167 E HN 0.268 nan 8.360 nan 0.000 0.462 168 K N -1.349 119.021 120.400 -0.051 0.000 2.770 168 K HA 0.162 4.559 4.320 0.128 0.000 0.195 168 K C 1.244 177.661 176.600 -0.305 0.000 1.515 168 K CA 0.026 56.239 56.287 -0.123 0.000 1.199 168 K CB 0.455 32.935 32.500 -0.033 0.000 1.681 168 K HN -0.052 nan 8.250 nan 0.000 0.586 169 V N 2.365 122.102 119.914 -0.295 0.000 3.305 169 V HA -0.192 4.005 4.120 0.128 0.000 0.269 169 V C 2.018 177.999 176.094 -0.188 0.000 1.157 169 V CA 1.670 63.753 62.300 -0.361 0.000 1.157 169 V CB -0.691 31.026 31.823 -0.177 0.000 0.772 169 V HN 0.636 nan 8.190 nan 0.000 0.498 170 C N -0.730 118.498 119.300 -0.120 0.000 2.440 170 C HA -0.090 4.447 4.460 0.128 0.000 0.278 170 C C 2.286 177.237 174.990 -0.064 0.000 1.295 170 C CA 0.407 59.388 59.018 -0.063 0.000 1.738 170 C CB -1.619 26.100 27.740 -0.035 0.000 1.987 170 C HN 0.499 nan 8.230 nan 0.000 0.492 171 L N 0.780 121.949 121.223 -0.090 0.000 2.549 171 L HA 0.018 4.434 4.340 0.128 0.000 0.230 171 L C 2.419 179.297 176.870 0.012 0.000 1.162 171 L CA 1.016 55.828 54.840 -0.047 0.000 0.834 171 L CB -0.757 41.275 42.059 -0.045 0.000 0.947 171 L HN 0.369 nan 8.230 nan 0.000 0.452 172 I N 0.397 120.957 120.570 -0.016 0.000 3.176 172 I HA -0.103 4.144 4.170 0.128 0.000 0.275 172 I C 2.333 178.540 176.117 0.151 0.000 1.298 172 I CA 0.755 62.090 61.300 0.059 0.000 1.445 172 I CB -0.362 37.615 38.000 -0.038 0.000 1.075 172 I HN 0.255 nan 8.210 nan 0.000 0.482 173 G N -0.766 108.118 108.800 0.139 0.000 2.511 173 G HA2 -0.149 3.888 3.960 0.128 0.000 0.217 173 G HA3 -0.149 3.888 3.960 0.128 0.000 0.217 173 G C 1.273 176.392 174.900 0.365 0.000 1.133 173 G CA 0.859 46.106 45.100 0.245 0.000 0.792 173 G HN 0.484 nan 8.290 nan 0.000 0.539 174 C N -2.398 117.034 119.300 0.221 0.000 3.343 174 C HA 0.398 4.935 4.460 0.128 0.000 0.357 174 C C 2.921 177.997 174.990 0.143 0.000 1.965 174 C CA 1.457 60.594 59.018 0.198 0.000 1.798 174 C CB -0.555 27.011 27.740 -0.289 0.000 2.074 174 C HN 0.395 nan 8.230 nan 0.000 0.575 175 G N 0.539 109.365 108.800 0.044 0.000 2.606 175 G HA2 -0.312 3.725 3.960 0.128 0.000 0.221 175 G HA3 -0.312 3.725 3.960 0.128 0.000 0.221 175 G C 1.258 176.235 174.900 0.128 0.000 1.152 175 G CA 2.019 47.154 45.100 0.059 0.000 0.765 175 G HN 0.593 nan 8.290 nan 0.000 0.595 176 F N 1.833 121.785 119.950 0.003 0.000 2.243 176 F HA 0.059 4.662 4.527 0.127 0.000 0.287 176 F C 3.082 178.939 175.800 0.094 0.000 1.067 176 F CA 1.343 59.327 58.000 -0.026 0.000 1.304 176 F CB -0.418 38.474 39.000 -0.180 0.000 1.087 176 F HN 0.232 nan 8.300 nan 0.000 0.513 177 S N -0.407 115.455 115.700 0.270 0.000 2.372 177 S HA -0.278 4.269 4.470 0.128 0.000 0.227 177 S C 1.957 176.783 174.600 0.377 0.000 1.044 177 S CA 2.033 60.476 58.200 0.405 0.000 1.050 177 S CB -1.536 61.945 63.200 0.469 0.000 0.901 177 S HN 0.472 nan 8.310 nan 0.000 0.447 178 T N 2.263 116.999 114.554 0.302 0.000 2.569 178 T HA 0.014 4.441 4.350 0.128 0.000 0.263 178 T C 2.143 176.884 174.700 0.070 0.000 1.074 178 T CA 1.580 63.813 62.100 0.222 0.000 1.176 178 T CB -1.396 67.604 68.868 0.220 0.000 0.863 178 T HN 0.620 nan 8.240 nan 0.000 0.410 179 G N -0.161 108.637 108.800 -0.003 0.000 2.459 179 G HA2 -0.275 3.761 3.960 0.128 0.000 0.217 179 G HA3 -0.275 3.761 3.960 0.128 0.000 0.217 179 G C 1.437 176.221 174.900 -0.194 0.000 1.183 179 G CA 1.147 46.191 45.100 -0.094 0.000 0.776 179 G HN 0.554 nan 8.290 nan 0.000 0.552 180 Y N 1.755 121.786 120.300 -0.447 0.000 2.114 180 Y HA -0.029 4.597 4.550 0.128 0.000 0.284 180 Y C 2.853 178.575 175.900 -0.295 0.000 1.143 180 Y CA 1.900 59.701 58.100 -0.499 0.000 1.135 180 Y CB -0.594 37.253 38.460 -1.021 0.000 0.980 180 Y HN 0.130 nan 8.280 nan 0.000 0.499 181 G N -1.163 107.555 108.800 -0.137 0.000 2.479 181 G HA2 -0.234 3.803 3.960 0.128 0.000 0.220 181 G HA3 -0.234 3.803 3.960 0.128 0.000 0.220 181 G C 1.745 176.424 174.900 -0.367 0.000 1.115 181 G CA 1.049 45.840 45.100 -0.516 0.000 0.757 181 G HN 0.462 nan 8.290 nan 0.000 0.560 182 S N 0.862 116.443 115.700 -0.198 0.000 2.355 182 S HA 0.022 4.569 4.470 0.128 0.000 0.222 182 S C 2.797 177.368 174.600 -0.049 0.000 1.031 182 S CA 1.202 59.371 58.200 -0.052 0.000 0.993 182 S CB -0.348 62.893 63.200 0.068 0.000 0.859 182 S HN 0.579 nan 8.310 nan 0.000 0.453 183 A N 0.889 123.556 122.820 -0.256 0.000 1.840 183 A HA 0.028 4.425 4.320 0.128 0.000 0.214 183 A C 2.375 179.780 177.584 -0.298 0.000 1.198 183 A CA 1.281 53.136 52.037 -0.304 0.000 0.608 183 A CB -1.063 17.650 19.000 -0.478 0.000 0.839 183 A HN 0.300 nan 8.150 nan 0.000 0.443 184 V N 0.494 120.158 119.914 -0.417 0.000 2.237 184 V HA -0.282 3.915 4.120 0.128 0.000 0.245 184 V C 2.227 178.154 176.094 -0.279 0.000 1.046 184 V CA 2.637 64.705 62.300 -0.387 0.000 1.007 184 V CB -0.887 30.550 31.823 -0.643 0.000 0.638 184 V HN 0.702 nan 8.190 nan 0.000 0.445 185 N N -1.163 117.336 118.700 -0.335 0.000 2.245 185 N HA -0.050 4.766 4.740 0.128 0.000 0.185 185 N C 1.575 176.960 175.510 -0.209 0.000 1.036 185 N CA 1.198 54.073 53.050 -0.292 0.000 0.857 185 N CB -0.035 38.176 38.487 -0.460 0.000 1.015 185 N HN 0.230 nan 8.380 nan 0.000 0.436 186 V N 1.139 120.938 119.914 -0.192 0.000 2.249 186 V HA -0.049 4.148 4.120 0.128 0.000 0.239 186 V C 2.184 178.212 176.094 -0.109 0.000 1.038 186 V CA 1.868 64.096 62.300 -0.120 0.000 1.005 186 V CB -0.944 30.834 31.823 -0.076 0.000 0.646 186 V HN 0.326 nan 8.190 nan 0.000 0.455 187 A N -1.068 121.687 122.820 -0.107 0.000 2.125 187 A HA -0.134 4.263 4.320 0.128 0.000 0.219 187 A C 1.163 178.553 177.584 -0.323 0.000 1.156 187 A CA 0.991 52.901 52.037 -0.211 0.000 0.671 187 A CB -0.432 18.438 19.000 -0.216 0.000 0.794 187 A HN 0.605 nan 8.150 nan 0.000 0.459 188 K N -1.032 119.222 120.400 -0.243 0.000 3.162 188 K HA -0.126 4.271 4.320 0.128 0.000 0.268 188 K C -0.312 176.127 176.600 -0.267 0.000 1.062 188 K CA 0.620 56.793 56.287 -0.189 0.000 0.769 188 K CB -2.627 29.820 32.500 -0.087 0.000 1.274 188 K HN 0.294 nan 8.250 nan 0.000 0.478 189 V N 1.646 121.321 119.914 -0.399 0.000 2.720 189 V HA -0.071 4.126 4.120 0.128 0.000 0.307 189 V C 1.474 177.550 176.094 -0.030 0.000 1.071 189 V CA 1.058 63.140 62.300 -0.363 0.000 1.199 189 V CB 0.850 32.536 31.823 -0.229 0.000 0.900 189 V HN 0.532 nan 8.190 nan 0.000 0.494 190 T N 3.958 118.626 114.554 0.191 0.000 2.902 190 T HA 0.553 4.979 4.350 0.128 0.000 0.283 190 T C -2.798 171.974 174.700 0.120 0.000 1.009 190 T CA -2.457 59.734 62.100 0.151 0.000 1.051 190 T CB 1.803 70.787 68.868 0.194 0.000 0.999 190 T HN 0.442 nan 8.240 nan 0.000 0.474 191 P HA 0.399 nan 4.420 nan 0.000 0.271 191 P C 1.028 178.366 177.300 0.063 0.000 1.226 191 P CA 0.692 63.828 63.100 0.060 0.000 0.765 191 P CB 0.595 32.321 31.700 0.043 0.000 0.835 192 G N 1.827 110.664 108.800 0.062 0.000 2.481 192 G HA2 -0.193 3.843 3.960 0.128 0.000 0.200 192 G HA3 -0.193 3.843 3.960 0.128 0.000 0.200 192 G C 0.421 175.356 174.900 0.057 0.000 1.012 192 G CA -0.285 44.843 45.100 0.048 0.000 0.676 192 G HN 0.523 nan 8.290 nan 0.000 0.488 193 S N 1.399 117.161 115.700 0.104 0.000 2.542 193 S HA 0.403 4.950 4.470 0.128 0.000 0.287 193 S C 0.386 175.047 174.600 0.102 0.000 1.315 193 S CA 1.193 59.472 58.200 0.131 0.000 1.037 193 S CB 0.672 64.074 63.200 0.337 0.000 0.822 193 S HN 0.770 nan 8.310 nan 0.000 0.513 194 T N 2.301 116.895 114.554 0.068 0.000 2.786 194 T HA 0.540 4.967 4.350 0.128 0.000 0.283 194 T C -0.340 174.438 174.700 0.130 0.000 0.992 194 T CA -0.613 61.526 62.100 0.065 0.000 0.954 194 T CB 0.345 69.221 68.868 0.014 0.000 0.934 194 T HN 0.636 nan 8.240 nan 0.000 0.440 195 C N 2.232 121.638 119.300 0.176 0.000 2.614 195 C HA 0.978 5.515 4.460 0.128 0.000 0.320 195 C C 0.297 175.407 174.990 0.200 0.000 1.200 195 C CA -0.920 58.267 59.018 0.282 0.000 1.700 195 C CB 1.063 29.007 27.740 0.339 0.000 2.275 195 C HN 1.066 nan 8.230 nan 0.000 0.492 196 A N 1.230 124.205 122.820 0.258 0.000 2.356 196 A HA 0.811 5.208 4.320 0.128 0.000 0.310 196 A C -1.268 176.483 177.584 0.277 0.000 1.075 196 A CA -0.307 51.824 52.037 0.156 0.000 0.746 196 A CB 0.994 20.086 19.000 0.153 0.000 1.221 196 A HN 0.756 nan 8.150 nan 0.000 0.443 197 V N 2.960 122.956 119.914 0.138 0.000 2.380 197 V HA 0.341 4.537 4.120 0.128 0.000 0.286 197 V C -1.286 174.880 176.094 0.119 0.000 1.015 197 V CA -0.201 62.230 62.300 0.218 0.000 0.834 197 V CB 0.800 32.669 31.823 0.077 0.000 1.009 197 V HN 0.735 nan 8.190 nan 0.000 0.428 198 F N 3.404 123.450 119.950 0.160 0.000 2.404 198 F HA 0.694 5.298 4.527 0.127 0.000 0.359 198 F C 0.959 176.827 175.800 0.114 0.000 1.134 198 F CA 0.099 58.175 58.000 0.126 0.000 1.160 198 F CB 1.329 40.397 39.000 0.114 0.000 1.186 198 F HN 0.694 nan 8.300 nan 0.000 0.526 199 G N 4.233 113.157 108.800 0.205 0.000 3.400 199 G HA2 -0.042 3.995 3.960 0.128 0.000 0.679 199 G HA3 -0.042 3.995 3.960 0.128 0.000 0.679 199 G C -1.159 173.798 174.900 0.095 0.000 1.239 199 G CA -1.148 44.043 45.100 0.152 0.000 1.049 199 G HN 0.584 nan 8.290 nan 0.000 0.539 200 L N 2.763 124.019 121.223 0.055 0.000 2.825 200 L HA 0.551 4.968 4.340 0.128 0.000 0.236 200 L C 1.141 178.018 176.870 0.012 0.000 1.301 200 L CA -0.018 54.838 54.840 0.027 0.000 0.977 200 L CB 0.610 42.668 42.059 -0.003 0.000 1.300 200 L HN 0.749 nan 8.230 nan 0.000 0.486 201 G N -1.264 107.552 108.800 0.027 0.000 2.568 201 G HA2 0.434 4.471 3.960 0.128 0.000 0.313 201 G HA3 0.434 4.471 3.960 0.128 0.000 0.313 201 G C 0.934 175.845 174.900 0.020 0.000 1.227 201 G CA -0.036 45.074 45.100 0.017 0.000 0.979 201 G HN 0.309 nan 8.290 nan 0.000 0.486 202 G N -0.861 107.947 108.800 0.013 0.000 2.626 202 G HA2 -0.229 3.808 3.960 0.128 0.000 0.224 202 G HA3 -0.229 3.808 3.960 0.128 0.000 0.224 202 G C 1.393 176.311 174.900 0.030 0.000 1.095 202 G CA 1.655 46.768 45.100 0.021 0.000 0.738 202 G HN 0.501 nan 8.290 nan 0.000 0.600 203 V N 0.490 120.417 119.914 0.023 0.000 2.725 203 V HA 0.120 4.316 4.120 0.128 0.000 0.247 203 V C 2.943 179.048 176.094 0.017 0.000 1.058 203 V CA 1.624 63.939 62.300 0.025 0.000 1.080 203 V CB -0.129 31.714 31.823 0.033 0.000 0.713 203 V HN 0.435 nan 8.190 nan 0.000 0.465 204 G N -0.424 108.393 108.800 0.028 0.000 2.408 204 G HA2 -0.131 3.906 3.960 0.128 0.000 0.215 204 G HA3 -0.131 3.906 3.960 0.128 0.000 0.215 204 G C 1.456 176.353 174.900 -0.006 0.000 1.156 204 G CA 0.370 45.483 45.100 0.021 0.000 0.793 204 G HN 0.360 nan 8.290 nan 0.000 0.535 205 L N 1.495 122.726 121.223 0.014 0.000 2.131 205 L HA 0.012 4.428 4.340 0.128 0.000 0.210 205 L C 2.967 179.845 176.870 0.013 0.000 1.092 205 L CA 1.457 56.310 54.840 0.022 0.000 0.759 205 L CB -0.470 41.614 42.059 0.042 0.000 0.903 205 L HN 0.147 nan 8.230 nan 0.000 0.435 206 S N -0.828 114.869 115.700 -0.005 0.000 2.423 206 S HA -0.102 4.445 4.470 0.128 0.000 0.231 206 S C 2.108 176.606 174.600 -0.169 0.000 1.014 206 S CA 0.895 59.043 58.200 -0.087 0.000 0.965 206 S CB -0.285 62.814 63.200 -0.168 0.000 0.785 206 S HN 0.530 nan 8.310 nan 0.000 0.495 207 A N 1.146 123.861 122.820 -0.175 0.000 1.929 207 A HA 0.046 4.443 4.320 0.128 0.000 0.216 207 A C 2.289 179.705 177.584 -0.280 0.000 1.176 207 A CA 1.007 52.861 52.037 -0.305 0.000 0.628 207 A CB -0.750 18.025 19.000 -0.374 0.000 0.816 207 A HN 0.323 nan 8.150 nan 0.000 0.444 208 V N 0.339 120.161 119.914 -0.152 0.000 2.255 208 V HA -0.365 3.832 4.120 0.128 0.000 0.247 208 V C 2.668 178.730 176.094 -0.053 0.000 1.051 208 V CA 2.411 64.658 62.300 -0.089 0.000 1.018 208 V CB -0.814 30.997 31.823 -0.019 0.000 0.641 208 V HN 0.582 nan 8.190 nan 0.000 0.445 209 M N 0.228 119.827 119.600 -0.001 0.000 2.144 209 M HA -0.147 4.409 4.480 0.128 0.000 0.260 209 M C 2.245 178.582 176.300 0.061 0.000 1.067 209 M CA 2.186 57.534 55.300 0.079 0.000 1.095 209 M CB -0.951 31.758 32.600 0.181 0.000 1.365 209 M HN 0.523 nan 8.290 nan 0.000 0.406 210 G N -0.650 108.111 108.800 -0.065 0.000 2.408 210 G HA2 -0.167 3.870 3.960 0.128 0.000 0.217 210 G HA3 -0.167 3.870 3.960 0.128 0.000 0.217 210 G C 1.518 176.276 174.900 -0.236 0.000 1.150 210 G CA 0.779 45.724 45.100 -0.258 0.000 0.776 210 G HN 0.451 nan 8.290 nan 0.000 0.542 211 C N 0.117 119.292 119.300 -0.209 0.000 2.453 211 C HA 0.055 4.592 4.460 0.128 0.000 0.277 211 C C 2.746 177.704 174.990 -0.054 0.000 1.262 211 C CA 1.158 60.088 59.018 -0.147 0.000 1.718 211 C CB -0.486 27.178 27.740 -0.126 0.000 2.031 211 C HN 0.528 nan 8.230 nan 0.000 0.480 212 K N 1.352 121.740 120.400 -0.020 0.000 2.020 212 K HA -0.213 4.184 4.320 0.128 0.000 0.212 212 K C 2.152 178.773 176.600 0.035 0.000 1.050 212 K CA 2.007 58.308 56.287 0.024 0.000 0.929 212 K CB -0.473 32.056 32.500 0.049 0.000 0.714 212 K HN 0.393 nan 8.250 nan 0.000 0.443 213 A N 1.057 123.904 122.820 0.045 0.000 1.927 213 A HA -0.193 4.203 4.320 0.128 0.000 0.220 213 A C 2.292 179.891 177.584 0.026 0.000 1.185 213 A CA 2.356 54.437 52.037 0.073 0.000 0.639 213 A CB -0.839 18.230 19.000 0.115 0.000 0.820 213 A HN 0.559 nan 8.150 nan 0.000 0.451 214 A N -1.978 120.824 122.820 -0.030 0.000 2.168 214 A HA 0.398 4.794 4.320 0.128 0.000 0.215 214 A C 1.628 179.219 177.584 0.013 0.000 1.152 214 A CA 1.311 53.332 52.037 -0.028 0.000 0.716 214 A CB -0.891 18.063 19.000 -0.076 0.000 0.794 214 A HN 2.124 nan 8.150 nan 0.000 0.465 215 G N -1.524 107.291 108.800 0.026 0.000 2.526 215 G HA2 0.256 4.293 3.960 0.128 0.000 0.225 215 G HA3 0.256 4.293 3.960 0.128 0.000 0.225 215 G C 0.081 175.011 174.900 0.050 0.000 1.120 215 G CA 0.031 45.155 45.100 0.039 0.000 0.904 215 G HN 1.421 nan 8.290 nan 0.000 0.498 216 A N -0.132 122.718 122.820 0.051 0.000 2.388 216 A HA 0.892 5.288 4.320 0.128 0.000 0.257 216 A C 1.519 179.136 177.584 0.054 0.000 1.095 216 A CA 0.833 52.911 52.037 0.069 0.000 0.791 216 A CB 0.773 19.815 19.000 0.070 0.000 1.029 216 A HN 1.924 nan 8.150 nan 0.000 0.489 217 A N 2.857 125.709 122.820 0.054 0.000 1.832 217 A HA 0.144 4.540 4.320 0.128 0.000 0.214 217 A C 1.383 178.988 177.584 0.034 0.000 1.204 217 A CA 1.019 53.078 52.037 0.037 0.000 0.606 217 A CB -0.106 18.911 19.000 0.029 0.000 0.849 217 A HN 0.783 nan 8.150 nan 0.000 0.445 218 R N -1.127 119.396 120.500 0.038 0.000 2.637 218 R HA 0.690 5.107 4.340 0.128 0.000 0.291 218 R C -1.594 174.732 176.300 0.044 0.000 0.963 218 R CA -0.362 55.757 56.100 0.031 0.000 0.901 218 R CB 1.540 31.852 30.300 0.021 0.000 1.160 218 R HN 0.357 nan 8.270 nan 0.000 0.457 219 I N 4.985 125.575 120.570 0.033 0.000 2.521 219 I HA 0.282 4.528 4.170 0.128 0.000 0.277 219 I C -0.591 175.536 176.117 0.016 0.000 1.054 219 I CA -0.305 61.016 61.300 0.036 0.000 1.117 219 I CB 1.355 39.371 38.000 0.026 0.000 1.217 219 I HN 0.440 nan 8.210 nan 0.000 0.469 220 I N 5.626 126.202 120.570 0.009 0.000 2.281 220 I HA 0.378 4.625 4.170 0.128 0.000 0.293 220 I C 0.793 176.875 176.117 -0.057 0.000 1.085 220 I CA -0.220 61.060 61.300 -0.033 0.000 1.257 220 I CB 0.918 38.888 38.000 -0.050 0.000 1.430 220 I HN 0.509 nan 8.210 nan 0.000 0.489 221 A N 6.745 129.545 122.820 -0.033 0.000 2.363 221 A HA 0.657 5.053 4.320 0.128 0.000 0.270 221 A C -0.203 177.366 177.584 -0.025 0.000 1.121 221 A CA -0.309 51.724 52.037 -0.008 0.000 0.800 221 A CB 0.736 19.787 19.000 0.085 0.000 1.052 221 A HN 0.473 nan 8.150 nan 0.000 0.493 222 V N 3.059 122.914 119.914 -0.098 0.000 2.555 222 V HA 0.611 4.807 4.120 0.128 0.000 0.302 222 V C -0.210 175.942 176.094 0.096 0.000 1.038 222 V CA -0.484 61.755 62.300 -0.102 0.000 0.887 222 V CB 1.706 33.171 31.823 -0.597 0.000 0.991 222 V HN 1.058 nan 8.190 nan 0.000 0.434 223 D N 1.365 121.906 120.400 0.234 0.000 2.671 223 D HA 0.357 5.074 4.640 0.128 0.000 0.273 223 D C 0.312 176.708 176.300 0.160 0.000 1.264 223 D CA -0.358 53.729 54.000 0.144 0.000 0.788 223 D CB 2.517 43.297 40.800 -0.033 0.000 1.324 223 D HN 0.448 nan 8.370 nan 0.000 0.424 224 I N -1.078 119.537 120.570 0.076 0.000 3.339 224 I HA 0.270 4.516 4.170 0.128 0.000 0.285 224 I C 0.687 176.816 176.117 0.020 0.000 1.201 224 I CA -0.039 61.312 61.300 0.085 0.000 1.434 224 I CB 0.018 38.065 38.000 0.080 0.000 1.152 224 I HN 0.002 nan 8.210 nan 0.000 0.443 225 N N 3.336 121.993 118.700 -0.072 0.000 2.415 225 N HA 0.063 4.879 4.740 0.128 0.000 0.246 225 N C 0.902 176.223 175.510 -0.316 0.000 1.078 225 N CA -0.169 52.809 53.050 -0.120 0.000 0.942 225 N CB 0.832 39.259 38.487 -0.099 0.000 1.140 225 N HN 0.399 nan 8.380 nan 0.000 0.501 226 K N 2.077 122.344 120.400 -0.221 0.000 2.362 226 K HA -0.065 4.332 4.320 0.128 0.000 0.200 226 K C 0.019 176.424 176.600 -0.325 0.000 1.046 226 K CA 0.916 56.994 56.287 -0.349 0.000 0.952 226 K CB 0.201 32.798 32.500 0.162 0.000 0.753 226 K HN 0.419 nan 8.250 nan 0.000 0.466 227 D N 1.370 121.660 120.400 -0.183 0.000 2.350 227 D HA -0.079 4.637 4.640 0.128 0.000 0.216 227 D C 1.270 177.477 176.300 -0.154 0.000 0.968 227 D CA 0.702 54.639 54.000 -0.104 0.000 0.894 227 D CB 0.204 40.970 40.800 -0.057 0.000 0.909 227 D HN 0.208 nan 8.370 nan 0.000 0.520 228 K N 0.393 120.602 120.400 -0.317 0.000 2.167 228 K HA -0.037 4.360 4.320 0.128 0.000 0.203 228 K C 1.884 178.369 176.600 -0.192 0.000 1.052 228 K CA 0.217 56.347 56.287 -0.261 0.000 0.956 228 K CB -0.571 31.742 32.500 -0.312 0.000 0.735 228 K HN 0.161 nan 8.250 nan 0.000 0.451 229 F N 1.755 121.717 119.950 0.020 0.000 2.065 229 F HA -0.225 4.379 4.527 0.129 0.000 0.298 229 F C 2.508 178.317 175.800 0.015 0.000 1.112 229 F CA 1.049 59.059 58.000 0.016 0.000 1.212 229 F CB -1.488 37.522 39.000 0.017 0.000 0.975 229 F HN 0.021 nan 8.300 nan 0.000 0.476 230 A N -0.055 122.884 122.820 0.197 0.000 1.896 230 A HA -0.366 4.031 4.320 0.128 0.000 0.220 230 A C 2.234 179.866 177.584 0.080 0.000 1.206 230 A CA 2.701 54.806 52.037 0.114 0.000 0.647 230 A CB -0.973 18.072 19.000 0.075 0.000 0.828 230 A HN 0.291 nan 8.150 nan 0.000 0.455 231 K N -0.070 120.364 120.400 0.057 0.000 2.026 231 K HA 0.019 4.415 4.320 0.128 0.000 0.208 231 K C 2.028 178.665 176.600 0.061 0.000 1.048 231 K CA 1.854 58.168 56.287 0.045 0.000 0.929 231 K CB -0.760 31.754 32.500 0.024 0.000 0.713 231 K HN 0.371 nan 8.250 nan 0.000 0.439 232 A N 0.592 123.459 122.820 0.078 0.000 1.940 232 A HA -0.189 4.208 4.320 0.128 0.000 0.219 232 A C 2.104 179.736 177.584 0.080 0.000 1.176 232 A CA 2.088 54.176 52.037 0.085 0.000 0.631 232 A CB -0.590 18.482 19.000 0.120 0.000 0.814 232 A HN 0.341 nan 8.150 nan 0.000 0.446 233 K N 0.090 120.544 120.400 0.090 0.000 2.009 233 K HA -0.185 4.212 4.320 0.128 0.000 0.210 233 K C 1.983 178.617 176.600 0.056 0.000 1.049 233 K CA 1.952 58.280 56.287 0.068 0.000 0.929 233 K CB -0.344 32.198 32.500 0.070 0.000 0.714 233 K HN 0.598 nan 8.250 nan 0.000 0.440 234 E N -0.167 120.068 120.200 0.057 0.000 2.331 234 E HA -0.177 4.250 4.350 0.128 0.000 0.199 234 E C 1.208 177.843 176.600 0.057 0.000 1.008 234 E CA 0.961 57.392 56.400 0.052 0.000 0.843 234 E CB 0.047 29.776 29.700 0.048 0.000 0.761 234 E HN 0.342 nan 8.360 nan 0.000 0.507 235 L N -1.920 119.341 121.223 0.063 0.000 2.590 235 L HA 0.302 4.719 4.340 0.128 0.000 0.227 235 L C 1.550 178.462 176.870 0.069 0.000 1.099 235 L CA 0.559 55.443 54.840 0.073 0.000 0.872 235 L CB 0.847 42.952 42.059 0.078 0.000 1.088 235 L HN 0.295 nan 8.230 nan 0.000 0.479 236 G N -0.440 108.394 108.800 0.056 0.000 3.578 236 G HA2 -0.021 4.016 3.960 0.128 0.000 0.220 236 G HA3 -0.021 4.016 3.960 0.128 0.000 0.220 236 G C 0.332 175.254 174.900 0.037 0.000 0.933 236 G CA -0.085 45.043 45.100 0.047 0.000 0.847 236 G HN 0.217 nan 8.290 nan 0.000 0.612 237 A N 1.327 124.171 122.820 0.039 0.000 2.520 237 A HA 0.554 4.951 4.320 0.128 0.000 0.245 237 A C 1.625 179.222 177.584 0.022 0.000 1.072 237 A CA 1.568 53.624 52.037 0.032 0.000 0.761 237 A CB 0.256 19.283 19.000 0.044 0.000 1.004 237 A HN 1.137 nan 8.150 nan 0.000 0.499 238 T N 0.572 115.134 114.554 0.014 0.000 2.837 238 T HA 0.109 4.535 4.350 0.128 0.000 0.242 238 T C 0.602 175.298 174.700 -0.008 0.000 1.044 238 T CA 0.953 63.058 62.100 0.007 0.000 1.202 238 T CB -0.362 68.510 68.868 0.008 0.000 0.905 238 T HN 0.807 nan 8.240 nan 0.000 0.413 239 E N -0.088 120.098 120.200 -0.023 0.000 2.320 239 E HA 0.542 4.969 4.350 0.128 0.000 0.264 239 E C -1.542 175.005 176.600 -0.088 0.000 0.923 239 E CA -1.199 55.168 56.400 -0.055 0.000 0.796 239 E CB 1.765 31.430 29.700 -0.058 0.000 1.262 239 E HN 0.360 nan 8.360 nan 0.000 0.428 240 C N 1.856 121.048 119.300 -0.180 0.000 2.396 240 C HA 0.612 5.149 4.460 0.128 0.000 0.321 240 C C -0.100 174.577 174.990 -0.520 0.000 1.233 240 C CA -0.638 58.174 59.018 -0.344 0.000 1.440 240 C CB -0.415 27.035 27.740 -0.484 0.000 2.110 240 C HN 0.648 nan 8.230 nan 0.000 0.473 241 I N 1.481 121.831 120.570 -0.367 0.000 2.466 241 I HA 0.508 4.755 4.170 0.128 0.000 0.289 241 I C -0.668 175.427 176.117 -0.037 0.000 1.026 241 I CA -0.395 60.783 61.300 -0.203 0.000 1.078 241 I CB 1.399 39.344 38.000 -0.090 0.000 1.249 241 I HN 0.486 nan 8.210 nan 0.000 0.429 242 N N 7.330 126.091 118.700 0.101 0.000 2.439 242 N HA 0.376 5.193 4.740 0.128 0.000 0.249 242 N C -2.029 173.665 175.510 0.307 0.000 1.003 242 N CA -2.200 51.045 53.050 0.324 0.000 0.942 242 N CB 1.858 40.581 38.487 0.393 0.000 1.115 242 N HN 0.379 nan 8.380 nan 0.000 0.505 243 P HA -0.058 nan 4.420 nan 0.000 0.226 243 P C 0.643 178.137 177.300 0.324 0.000 1.146 243 P CA 1.011 64.255 63.100 0.241 0.000 0.773 243 P CB 0.403 32.188 31.700 0.142 0.000 0.772 244 Q N -0.767 119.178 119.800 0.242 0.000 2.436 244 Q HA -0.087 4.330 4.340 0.128 0.000 0.209 244 Q C 0.737 176.813 176.000 0.127 0.000 0.965 244 Q CA 0.838 56.743 55.803 0.170 0.000 0.910 244 Q CB -0.337 28.473 28.738 0.120 0.000 0.980 244 Q HN 0.244 nan 8.270 nan 0.000 0.491 245 D N -0.780 119.676 120.400 0.092 0.000 2.325 245 D HA 0.015 4.732 4.640 0.128 0.000 0.234 245 D C -0.770 175.267 176.300 -0.439 0.000 1.122 245 D CA 0.341 54.216 54.000 -0.209 0.000 0.850 245 D CB 0.115 40.709 40.800 -0.343 0.000 0.921 245 D HN 0.185 nan 8.370 nan 0.000 0.513 246 Y N -0.007 120.308 120.300 0.025 0.000 2.528 246 Y HA 0.311 4.937 4.550 0.128 0.000 0.335 246 Y C 1.582 177.494 175.900 0.021 0.000 1.093 246 Y CA -0.906 57.206 58.100 0.021 0.000 1.134 246 Y CB 1.669 40.143 38.460 0.023 0.000 1.253 246 Y HN -0.422 nan 8.280 nan 0.000 0.478 247 K N 0.851 121.348 120.400 0.160 0.000 2.244 247 K HA 0.071 4.468 4.320 0.128 0.000 0.200 247 K C -0.095 176.570 176.600 0.109 0.000 1.052 247 K CA 0.475 56.821 56.287 0.098 0.000 0.980 247 K CB 0.169 32.705 32.500 0.060 0.000 0.838 247 K HN 0.655 nan 8.250 nan 0.000 0.481 248 K N 3.020 123.501 120.400 0.135 0.000 2.118 248 K HA 0.296 4.692 4.320 0.128 0.000 0.267 248 K C -2.522 174.122 176.600 0.074 0.000 0.991 248 K CA -1.872 54.465 56.287 0.084 0.000 0.916 248 K CB 0.386 32.926 32.500 0.066 0.000 1.041 248 K HN -0.195 nan 8.250 nan 0.000 0.455 249 P HA -0.041 nan 4.420 nan 0.000 0.268 249 P C 0.689 177.977 177.300 -0.022 0.000 1.205 249 P CA -0.323 62.791 63.100 0.025 0.000 0.771 249 P CB 0.565 32.276 31.700 0.020 0.000 0.858 250 I N 2.671 123.219 120.570 -0.037 0.000 2.367 250 I HA -0.333 3.913 4.170 0.128 0.000 0.256 250 I C 1.896 177.999 176.117 -0.024 0.000 1.132 250 I CA 1.943 63.189 61.300 -0.091 0.000 1.397 250 I CB -0.524 37.481 38.000 0.010 0.000 1.074 250 I HN 0.315 nan 8.210 nan 0.000 0.435 251 Q N -0.205 119.603 119.800 0.013 0.000 2.297 251 Q HA -0.118 4.299 4.340 0.128 0.000 0.204 251 Q C 1.949 177.936 176.000 -0.022 0.000 0.962 251 Q CA 1.090 56.900 55.803 0.011 0.000 0.879 251 Q CB -0.331 28.395 28.738 -0.020 0.000 0.947 251 Q HN 0.440 nan 8.270 nan 0.000 0.462 252 E N 0.105 120.285 120.200 -0.034 0.000 2.042 252 E HA -0.027 4.399 4.350 0.128 0.000 0.189 252 E C 2.192 178.763 176.600 -0.049 0.000 0.974 252 E CA 0.856 57.236 56.400 -0.034 0.000 0.806 252 E CB -0.370 29.319 29.700 -0.019 0.000 0.769 252 E HN 0.209 nan 8.360 nan 0.000 0.451 253 V N 1.641 121.498 119.914 -0.096 0.000 2.332 253 V HA -0.232 3.965 4.120 0.128 0.000 0.248 253 V C 2.531 178.555 176.094 -0.116 0.000 1.055 253 V CA 1.458 63.672 62.300 -0.144 0.000 1.038 253 V CB -0.610 30.957 31.823 -0.426 0.000 0.651 253 V HN 0.163 nan 8.190 nan 0.000 0.450 254 L N -0.936 120.225 121.223 -0.103 0.000 2.291 254 L HA -0.099 4.318 4.340 0.128 0.000 0.214 254 L C 2.549 179.404 176.870 -0.025 0.000 1.120 254 L CA 1.297 56.102 54.840 -0.057 0.000 0.799 254 L CB -0.353 41.694 42.059 -0.019 0.000 0.925 254 L HN 0.286 nan 8.230 nan 0.000 0.446 255 K N -0.111 120.274 120.400 -0.026 0.000 2.044 255 K HA -0.126 4.271 4.320 0.128 0.000 0.204 255 K C 1.951 178.544 176.600 -0.012 0.000 1.049 255 K CA 1.017 57.291 56.287 -0.022 0.000 0.945 255 K CB 0.108 32.585 32.500 -0.038 0.000 0.724 255 K HN 0.223 nan 8.250 nan 0.000 0.440 256 E N 0.857 121.048 120.200 -0.014 0.000 2.085 256 E HA -0.205 4.221 4.350 0.128 0.000 0.194 256 E C 1.830 178.430 176.600 0.001 0.000 0.994 256 E CA 1.761 58.159 56.400 -0.003 0.000 0.801 256 E CB -0.057 29.644 29.700 0.001 0.000 0.743 256 E HN 0.372 nan 8.360 nan 0.000 0.453 257 M N -1.101 118.496 119.600 -0.005 0.000 2.686 257 M HA 0.074 4.631 4.480 0.128 0.000 0.246 257 M C 0.551 176.852 176.300 0.001 0.000 1.096 257 M CA 1.090 56.389 55.300 -0.002 0.000 1.076 257 M CB 0.275 32.870 32.600 -0.010 0.000 1.504 257 M HN -0.158 nan 8.290 nan 0.000 0.524 258 T N -0.552 114.007 114.554 0.008 0.000 3.058 258 T HA 0.120 4.547 4.350 0.128 0.000 0.278 258 T C -0.447 174.270 174.700 0.029 0.000 0.974 258 T CA 0.104 62.213 62.100 0.015 0.000 0.893 258 T CB 0.241 69.120 68.868 0.017 0.000 1.138 258 T HN 0.611 nan 8.240 nan 0.000 0.529 259 D N 1.085 121.507 120.400 0.038 0.000 2.922 259 D HA 0.015 4.731 4.640 0.128 0.000 0.252 259 D C 0.756 177.145 176.300 0.148 0.000 1.070 259 D CA 0.918 54.954 54.000 0.061 0.000 0.813 259 D CB -1.318 39.502 40.800 0.034 0.000 1.046 259 D HN 0.639 nan 8.370 nan 0.000 0.429 260 G N 0.401 109.245 108.800 0.075 0.000 2.333 260 G HA2 0.351 4.388 3.960 0.128 0.000 0.296 260 G HA3 0.351 4.388 3.960 0.128 0.000 0.296 260 G C 0.750 175.632 174.900 -0.031 0.000 1.059 260 G CA 0.750 45.849 45.100 -0.003 0.000 1.050 260 G HN 1.750 nan 8.290 nan 0.000 0.508 261 G N -2.614 106.206 108.800 0.033 0.000 2.841 261 G HA2 0.462 4.498 3.960 0.128 0.000 0.684 261 G HA3 0.462 4.498 3.960 0.128 0.000 0.684 261 G C 0.123 175.065 174.900 0.070 0.000 1.273 261 G CA 0.009 45.127 45.100 0.029 0.000 0.811 261 G HN 2.087 nan 8.290 nan 0.000 0.631 262 V N -0.339 119.593 119.914 0.030 0.000 3.185 262 V HA 0.545 4.742 4.120 0.128 0.000 0.305 262 V C 1.119 177.175 176.094 -0.063 0.000 1.090 262 V CA 0.764 63.071 62.300 0.011 0.000 1.107 262 V CB 1.398 33.253 31.823 0.054 0.000 1.061 262 V HN 0.687 nan 8.190 nan 0.000 0.480 263 D N 0.331 120.637 120.400 -0.157 0.000 2.162 263 D HA 0.109 4.826 4.640 0.128 0.000 0.203 263 D C -0.086 175.745 176.300 -0.781 0.000 0.967 263 D CA 1.751 55.459 54.000 -0.487 0.000 0.840 263 D CB 0.115 40.565 40.800 -0.585 0.000 0.972 263 D HN 0.548 nan 8.370 nan 0.000 0.482 264 F N -0.047 119.941 119.950 0.064 0.000 2.561 264 F HA 0.290 4.894 4.527 0.128 0.000 0.313 264 F C -0.282 175.523 175.800 0.009 0.000 1.126 264 F CA -1.024 56.982 58.000 0.010 0.000 0.918 264 F CB 2.007 41.077 39.000 0.118 0.000 1.199 264 F HN -0.421 nan 8.300 nan 0.000 0.444 265 S N 2.919 118.634 115.700 0.025 0.000 2.482 265 S HA 0.814 5.361 4.470 0.128 0.000 0.303 265 S C -1.239 173.290 174.600 -0.117 0.000 1.091 265 S CA -0.666 57.597 58.200 0.106 0.000 1.057 265 S CB 1.251 64.519 63.200 0.114 0.000 1.031 265 S HN 0.311 nan 8.310 nan 0.000 0.485 266 F N 1.131 121.232 119.950 0.251 0.000 2.546 266 F HA 0.521 5.125 4.527 0.127 0.000 0.320 266 F C 0.465 176.409 175.800 0.241 0.000 1.076 266 F CA -0.755 57.360 58.000 0.190 0.000 0.928 266 F CB 1.486 40.565 39.000 0.131 0.000 1.189 266 F HN 0.455 nan 8.300 nan 0.000 0.465 267 E N 2.513 122.893 120.200 0.300 0.000 2.346 267 E HA 0.336 4.762 4.350 0.128 0.000 0.239 267 E C -1.521 175.206 176.600 0.211 0.000 0.943 267 E CA -0.151 56.386 56.400 0.229 0.000 0.751 267 E CB 1.386 31.139 29.700 0.088 0.000 1.241 267 E HN 0.445 nan 8.360 nan 0.000 0.423 268 V N 6.983 127.032 119.914 0.226 0.000 2.260 268 V HA 0.291 4.488 4.120 0.128 0.000 0.262 268 V C 0.721 176.906 176.094 0.151 0.000 1.163 268 V CA 0.136 62.537 62.300 0.168 0.000 1.194 268 V CB -0.164 31.745 31.823 0.145 0.000 1.339 268 V HN 0.597 nan 8.190 nan 0.000 0.492 269 I N 0.847 121.507 120.570 0.151 0.000 3.685 269 I HA 0.541 4.788 4.170 0.128 0.000 0.258 269 I C 1.447 177.654 176.117 0.149 0.000 1.135 269 I CA 0.661 62.048 61.300 0.144 0.000 1.436 269 I CB 0.565 38.651 38.000 0.144 0.000 1.670 269 I HN 0.500 nan 8.210 nan 0.000 0.424 270 G N 2.791 111.662 108.800 0.118 0.000 2.455 270 G HA2 -0.102 3.935 3.960 0.128 0.000 0.169 270 G HA3 -0.102 3.935 3.960 0.128 0.000 0.169 270 G C -0.281 174.645 174.900 0.043 0.000 1.074 270 G CA -0.493 44.661 45.100 0.089 0.000 0.796 270 G HN 0.415 nan 8.290 nan 0.000 0.489 271 R N -0.575 119.949 120.500 0.040 0.000 2.621 271 R HA 0.691 5.108 4.340 0.128 0.000 0.284 271 R C 0.885 177.195 176.300 0.017 0.000 0.998 271 R CA -1.078 55.036 56.100 0.023 0.000 0.895 271 R CB 1.383 31.704 30.300 0.036 0.000 1.195 271 R HN 0.197 nan 8.270 nan 0.000 0.450 272 L N 1.793 123.022 121.223 0.010 0.000 2.151 272 L HA -0.317 4.100 4.340 0.128 0.000 0.215 272 L C 1.563 178.444 176.870 0.017 0.000 1.084 272 L CA 2.469 57.318 54.840 0.016 0.000 0.764 272 L CB -0.418 41.647 42.059 0.010 0.000 0.891 272 L HN 0.893 nan 8.230 nan 0.000 0.435 273 D N -2.811 117.594 120.400 0.008 0.000 2.110 273 D HA -0.145 4.572 4.640 0.128 0.000 0.202 273 D C 1.897 178.173 176.300 -0.041 0.000 0.975 273 D CA 1.651 55.647 54.000 -0.006 0.000 0.839 273 D CB -1.285 39.517 40.800 0.004 0.000 0.996 273 D HN 0.411 nan 8.370 nan 0.000 0.464 274 T N -0.843 113.679 114.554 -0.053 0.000 2.897 274 T HA -0.122 4.305 4.350 0.128 0.000 0.271 274 T C 2.062 176.628 174.700 -0.222 0.000 1.084 274 T CA 1.001 63.003 62.100 -0.163 0.000 1.123 274 T CB -0.455 68.366 68.868 -0.079 0.000 0.865 274 T HN 0.070 nan 8.240 nan 0.000 0.496 275 M N -0.422 119.137 119.600 -0.069 0.000 2.296 275 M HA 0.091 4.648 4.480 0.128 0.000 0.265 275 M C 2.216 178.533 176.300 0.029 0.000 1.064 275 M CA 1.082 56.400 55.300 0.030 0.000 1.109 275 M CB -0.209 32.459 32.600 0.113 0.000 1.396 275 M HN 0.183 nan 8.290 nan 0.000 0.430 276 M N -0.881 118.689 119.600 -0.051 0.000 2.325 276 M HA 0.039 4.596 4.480 0.128 0.000 0.265 276 M C 2.403 178.589 176.300 -0.190 0.000 1.094 276 M CA 1.285 56.516 55.300 -0.114 0.000 1.161 276 M CB -0.997 31.556 32.600 -0.078 0.000 1.358 276 M HN 0.269 nan 8.290 nan 0.000 0.446 277 A N -0.276 122.407 122.820 -0.228 0.000 1.883 277 A HA -0.189 4.208 4.320 0.128 0.000 0.217 277 A C 2.339 179.710 177.584 -0.354 0.000 1.186 277 A CA 2.448 54.325 52.037 -0.267 0.000 0.624 277 A CB -1.146 17.649 19.000 -0.342 0.000 0.822 277 A HN 0.540 nan 8.150 nan 0.000 0.444 278 S N -1.173 114.192 115.700 -0.559 0.000 2.500 278 S HA -0.026 4.521 4.470 0.128 0.000 0.239 278 S C 1.695 176.176 174.600 -0.199 0.000 0.989 278 S CA 1.176 59.146 58.200 -0.385 0.000 0.951 278 S CB -0.331 62.636 63.200 -0.389 0.000 0.759 278 S HN 0.485 nan 8.310 nan 0.000 0.523 279 L N 0.230 121.296 121.223 -0.262 0.000 2.286 279 L HA 0.299 4.716 4.340 0.128 0.000 0.203 279 L C 1.933 178.635 176.870 -0.280 0.000 1.068 279 L CA 0.862 55.472 54.840 -0.383 0.000 0.811 279 L CB -0.492 41.141 42.059 -0.710 0.000 0.989 279 L HN 0.375 nan 8.230 nan 0.000 0.467 280 L N 0.276 121.362 121.223 -0.228 0.000 2.201 280 L HA -0.194 4.223 4.340 0.128 0.000 0.212 280 L C 2.846 179.649 176.870 -0.112 0.000 1.105 280 L CA 1.008 55.748 54.840 -0.167 0.000 0.775 280 L CB -0.638 41.339 42.059 -0.137 0.000 0.913 280 L HN 0.517 nan 8.230 nan 0.000 0.440 281 C N -1.685 117.578 119.300 -0.062 0.000 2.562 281 C HA 0.151 4.688 4.460 0.128 0.000 0.266 281 C C 1.790 176.775 174.990 -0.009 0.000 1.382 281 C CA -1.640 57.379 59.018 0.003 0.000 1.742 281 C CB -2.046 25.771 27.740 0.129 0.000 1.812 281 C HN 0.570 nan 8.230 nan 0.000 0.559 282 C N -0.180 119.093 119.300 -0.044 0.000 2.470 282 C HA 0.503 5.039 4.460 0.128 0.000 0.350 282 C C 0.471 175.427 174.990 -0.057 0.000 1.341 282 C CA -0.708 58.286 59.018 -0.039 0.000 2.440 282 C CB -0.821 26.886 27.740 -0.054 0.000 2.295 282 C HN 0.652 nan 8.230 nan 0.000 0.645 283 H N 0.465 119.474 119.070 -0.101 0.000 2.955 283 H HA 0.107 4.740 4.556 0.128 0.000 0.290 283 H C 1.468 176.743 175.328 -0.089 0.000 1.047 283 H CA 0.803 56.796 56.048 -0.091 0.000 1.484 283 H CB 0.436 30.141 29.762 -0.096 0.000 1.501 283 H HN 0.871 nan 8.280 nan 0.000 0.521 284 E N 3.618 123.614 120.200 -0.339 0.000 2.324 284 E HA -0.290 4.137 4.350 0.128 0.000 0.205 284 E C 0.553 177.112 176.600 -0.068 0.000 1.031 284 E CA 1.471 57.742 56.400 -0.215 0.000 0.836 284 E CB 0.013 29.534 29.700 -0.298 0.000 0.742 284 E HN 0.738 nan 8.360 nan 0.000 0.491 285 A N -0.998 121.873 122.820 0.084 0.000 2.571 285 A HA 0.230 4.627 4.320 0.128 0.000 0.274 285 A C 1.067 178.694 177.584 0.072 0.000 1.196 285 A CA 0.189 52.277 52.037 0.086 0.000 0.957 285 A CB 0.018 19.089 19.000 0.117 0.000 1.150 285 A HN 0.454 nan 8.150 nan 0.000 0.539 286 C N -3.718 115.624 119.300 0.069 0.000 4.202 286 C HA 0.494 5.030 4.460 0.128 0.000 0.333 286 C C 1.130 176.085 174.990 -0.058 0.000 2.116 286 C CA -0.370 58.645 59.018 -0.004 0.000 1.592 286 C CB -0.943 26.767 27.740 -0.049 0.000 2.912 286 C HN 0.571 nan 8.230 nan 0.000 0.558 287 G N 1.015 109.790 108.800 -0.042 0.000 2.621 287 G HA2 0.587 4.624 3.960 0.128 0.000 0.271 287 G HA3 0.587 4.624 3.960 0.128 0.000 0.271 287 G C -0.732 174.144 174.900 -0.040 0.000 1.236 287 G CA 0.300 45.346 45.100 -0.091 0.000 0.958 287 G HN 0.397 nan 8.290 nan 0.000 0.512 288 T N -0.900 113.662 114.554 0.012 0.000 2.982 288 T HA 0.535 4.961 4.350 0.128 0.000 0.321 288 T C -0.888 173.839 174.700 0.044 0.000 1.229 288 T CA -0.369 61.790 62.100 0.099 0.000 1.044 288 T CB 1.799 70.835 68.868 0.280 0.000 1.184 288 T HN 0.563 nan 8.240 nan 0.000 0.477 289 S N 1.420 117.143 115.700 0.038 0.000 2.521 289 S HA 0.757 5.304 4.470 0.128 0.000 0.295 289 S C -0.994 173.614 174.600 0.014 0.000 1.098 289 S CA -0.506 57.692 58.200 -0.004 0.000 0.999 289 S CB 1.008 64.249 63.200 0.068 0.000 1.034 289 S HN 0.505 nan 8.310 nan 0.000 0.483 290 V N 5.853 125.663 119.914 -0.173 0.000 2.409 290 V HA 0.482 4.679 4.120 0.128 0.000 0.291 290 V C -0.227 175.865 176.094 -0.003 0.000 1.020 290 V CA -0.630 61.608 62.300 -0.104 0.000 0.848 290 V CB 1.420 33.141 31.823 -0.169 0.000 0.990 290 V HN 0.814 nan 8.190 nan 0.000 0.430 291 I N 5.019 125.584 120.570 -0.007 0.000 2.396 291 I HA 0.183 4.430 4.170 0.128 0.000 0.289 291 I C 0.761 176.898 176.117 0.034 0.000 1.056 291 I CA 0.237 61.539 61.300 0.003 0.000 1.365 291 I CB 1.427 39.363 38.000 -0.106 0.000 1.407 291 I HN 0.419 nan 8.210 nan 0.000 0.509 292 V N 5.102 125.068 119.914 0.088 0.000 3.359 292 V HA 0.169 4.366 4.120 0.128 0.000 0.245 292 V C 1.180 177.335 176.094 0.102 0.000 1.247 292 V CA 0.160 62.524 62.300 0.107 0.000 1.145 292 V CB 0.387 32.303 31.823 0.154 0.000 0.906 292 V HN 0.836 nan 8.190 nan 0.000 0.464 293 G N 1.010 109.871 108.800 0.102 0.000 2.358 293 G HA2 0.397 4.434 3.960 0.128 0.000 0.273 293 G HA3 0.397 4.434 3.960 0.128 0.000 0.273 293 G C -0.384 174.568 174.900 0.085 0.000 1.215 293 G CA -0.004 45.163 45.100 0.112 0.000 0.910 293 G HN 0.072 nan 8.290 nan 0.000 0.467 294 V N 6.728 126.713 119.914 0.119 0.000 2.446 294 V HA 0.126 4.322 4.120 0.128 0.000 0.276 294 V C -0.997 175.110 176.094 0.023 0.000 1.030 294 V CA -0.926 61.429 62.300 0.091 0.000 1.033 294 V CB 0.955 32.876 31.823 0.164 0.000 0.993 294 V HN 0.700 nan 8.190 nan 0.000 0.477 295 P HA 0.333 nan 4.420 nan 0.000 0.275 295 P C -2.779 174.448 177.300 -0.121 0.000 1.266 295 P CA -1.778 61.283 63.100 -0.066 0.000 0.793 295 P CB -0.034 31.640 31.700 -0.042 0.000 1.074 296 P HA 0.168 nan 4.420 nan 0.000 0.276 296 P C -0.380 176.884 177.300 -0.060 0.000 1.230 296 P CA 0.055 63.094 63.100 -0.103 0.000 0.776 296 P CB 0.065 31.723 31.700 -0.070 0.000 0.888 297 A N 3.048 125.839 122.820 -0.048 0.000 2.540 297 A HA 0.176 4.573 4.320 0.128 0.000 0.239 297 A C 0.574 178.147 177.584 -0.019 0.000 1.061 297 A CA 0.366 52.389 52.037 -0.024 0.000 0.758 297 A CB -0.929 18.064 19.000 -0.012 0.000 0.991 297 A HN 0.574 nan 8.150 nan 0.000 0.502 298 S N 1.059 116.750 115.700 -0.015 0.000 3.371 298 S HA -0.149 4.398 4.470 0.128 0.000 0.353 298 S C -0.242 174.350 174.600 -0.013 0.000 0.849 298 S CA 1.508 59.700 58.200 -0.012 0.000 1.356 298 S CB -1.063 62.133 63.200 -0.007 0.000 1.217 298 S HN 0.851 nan 8.310 nan 0.000 0.559 299 Q N 0.899 120.690 119.800 -0.015 0.000 2.403 299 Q HA 0.398 4.815 4.340 0.128 0.000 0.267 299 Q C -1.490 174.504 176.000 -0.010 0.000 0.991 299 Q CA -0.762 55.034 55.803 -0.011 0.000 0.906 299 Q CB 1.302 30.032 28.738 -0.013 0.000 1.422 299 Q HN 0.571 nan 8.270 nan 0.000 0.400 300 N N 1.414 120.112 118.700 -0.002 0.000 2.292 300 N HA 0.588 5.405 4.740 0.128 0.000 0.303 300 N C -1.290 174.231 175.510 0.018 0.000 1.140 300 N CA -0.541 52.511 53.050 0.003 0.000 0.788 300 N CB 1.594 40.084 38.487 0.004 0.000 1.361 300 N HN 0.391 nan 8.380 nan 0.000 0.489 301 L N 0.267 121.512 121.223 0.037 0.000 2.357 301 L HA 0.478 4.895 4.340 0.128 0.000 0.273 301 L C 0.024 176.935 176.870 0.068 0.000 1.080 301 L CA -0.342 54.539 54.840 0.068 0.000 0.803 301 L CB 1.266 43.407 42.059 0.136 0.000 1.174 301 L HN 0.408 nan 8.230 nan 0.000 0.443 302 S N 3.606 119.338 115.700 0.052 0.000 2.456 302 S HA 0.628 5.175 4.470 0.128 0.000 0.316 302 S C -0.696 173.923 174.600 0.032 0.000 1.089 302 S CA -0.504 57.719 58.200 0.039 0.000 1.101 302 S CB 0.879 64.089 63.200 0.018 0.000 0.995 302 S HN 0.451 nan 8.310 nan 0.000 0.468 303 I N 2.718 123.312 120.570 0.040 0.000 2.686 303 I HA 0.592 4.839 4.170 0.128 0.000 0.295 303 I C -0.975 175.140 176.117 -0.003 0.000 1.114 303 I CA -0.795 60.505 61.300 0.000 0.000 1.038 303 I CB 1.951 39.944 38.000 -0.012 0.000 1.238 303 I HN 0.430 nan 8.210 nan 0.000 0.420 304 N N 6.728 125.408 118.700 -0.034 0.000 2.419 304 N HA 0.368 5.185 4.740 0.128 0.000 0.264 304 N C -2.008 173.482 175.510 -0.033 0.000 1.031 304 N CA -1.785 51.248 53.050 -0.028 0.000 0.951 304 N CB 1.791 40.256 38.487 -0.037 0.000 1.101 304 N HN 0.474 nan 8.380 nan 0.000 0.488 305 P HA -0.101 nan 4.420 nan 0.000 0.222 305 P C 1.482 178.766 177.300 -0.027 0.000 1.142 305 P CA 0.846 63.939 63.100 -0.012 0.000 0.788 305 P CB 0.237 31.938 31.700 0.001 0.000 0.767 306 M N -1.761 117.818 119.600 -0.036 0.000 2.296 306 M HA -0.052 4.505 4.480 0.128 0.000 0.265 306 M C 1.462 177.726 176.300 -0.060 0.000 1.064 306 M CA 1.165 56.440 55.300 -0.041 0.000 1.109 306 M CB -1.259 31.317 32.600 -0.040 0.000 1.396 306 M HN -0.003 nan 8.290 nan 0.000 0.430 307 L N -0.533 120.640 121.223 -0.082 0.000 2.362 307 L HA -0.109 4.307 4.340 0.128 0.000 0.219 307 L C 1.981 178.780 176.870 -0.118 0.000 1.134 307 L CA 1.334 56.102 54.840 -0.120 0.000 0.807 307 L CB -0.731 41.228 42.059 -0.167 0.000 0.927 307 L HN 0.273 nan 8.230 nan 0.000 0.447 308 L N -3.044 118.130 121.223 -0.081 0.000 2.642 308 L HA 0.076 4.492 4.340 0.128 0.000 0.233 308 L C 2.041 178.894 176.870 -0.030 0.000 1.077 308 L CA -0.187 54.620 54.840 -0.054 0.000 0.879 308 L CB -0.272 41.775 42.059 -0.021 0.000 1.151 308 L HN 0.101 nan 8.230 nan 0.000 0.495 309 L N 1.057 122.264 121.223 -0.027 0.000 2.079 309 L HA -0.200 4.217 4.340 0.128 0.000 0.210 309 L C 2.642 179.502 176.870 -0.017 0.000 1.081 309 L CA 2.616 57.446 54.840 -0.017 0.000 0.752 309 L CB -0.630 41.418 42.059 -0.018 0.000 0.896 309 L HN 0.441 nan 8.230 nan 0.000 0.433 310 T N -4.007 110.531 114.554 -0.027 0.000 2.915 310 T HA 0.145 4.571 4.350 0.128 0.000 0.269 310 T C 1.507 176.198 174.700 -0.014 0.000 1.071 310 T CA 0.980 63.066 62.100 -0.022 0.000 1.132 310 T CB -0.230 68.616 68.868 -0.036 0.000 0.878 310 T HN 0.593 nan 8.240 nan 0.000 0.479 311 G N 0.717 109.506 108.800 -0.018 0.000 2.613 311 G HA2 -0.081 3.956 3.960 0.128 0.000 0.199 311 G HA3 -0.081 3.956 3.960 0.128 0.000 0.199 311 G C 0.104 174.997 174.900 -0.012 0.000 0.991 311 G CA -0.684 44.411 45.100 -0.008 0.000 0.756 311 G HN 0.550 nan 8.290 nan 0.000 0.515 312 R N 1.993 122.471 120.500 -0.036 0.000 2.538 312 R HA 0.394 4.811 4.340 0.128 0.000 0.282 312 R C 0.528 176.824 176.300 -0.006 0.000 1.009 312 R CA 1.078 57.153 56.100 -0.043 0.000 1.063 312 R CB 0.236 30.473 30.300 -0.105 0.000 0.945 312 R HN 0.359 nan 8.270 nan 0.000 0.414 313 T N -0.346 114.226 114.554 0.030 0.000 2.795 313 T HA 0.274 4.701 4.350 0.128 0.000 0.282 313 T C -0.764 174.023 174.700 0.146 0.000 0.980 313 T CA -0.810 61.336 62.100 0.077 0.000 1.012 313 T CB 0.966 69.875 68.868 0.068 0.000 0.936 313 T HN 0.499 nan 8.240 nan 0.000 0.457 314 W N 4.954 126.233 121.300 -0.035 0.000 2.478 314 W HA 0.623 5.360 4.660 0.128 0.000 0.318 314 W C -0.213 176.278 176.519 -0.048 0.000 1.062 314 W CA -1.514 55.802 57.345 -0.048 0.000 1.210 314 W CB 1.392 30.823 29.460 -0.048 0.000 1.325 314 W HN 1.050 nan 8.180 nan 0.000 0.496 315 K N 3.470 123.907 120.400 0.061 0.000 2.454 315 K HA 0.906 5.303 4.320 0.128 0.000 0.279 315 K C -0.623 175.896 176.600 -0.136 0.000 1.020 315 K CA -0.978 55.262 56.287 -0.079 0.000 0.850 315 K CB 1.525 34.008 32.500 -0.029 0.000 1.529 315 K HN 0.593 nan 8.250 nan 0.000 0.390 316 G N -0.942 107.787 108.800 -0.118 0.000 2.495 316 G HA2 0.685 4.722 3.960 0.128 0.000 0.294 316 G HA3 0.685 4.722 3.960 0.128 0.000 0.294 316 G C -1.906 172.950 174.900 -0.073 0.000 1.397 316 G CA -0.295 44.747 45.100 -0.098 0.000 0.790 316 G HN 0.994 nan 8.290 nan 0.000 0.486 317 A N -1.658 121.140 122.820 -0.038 0.000 2.522 317 A HA 0.700 5.097 4.320 0.128 0.000 0.294 317 A C -1.589 176.029 177.584 0.057 0.000 1.001 317 A CA -0.228 51.801 52.037 -0.012 0.000 0.642 317 A CB 0.802 19.799 19.000 -0.003 0.000 1.326 317 A HN 1.789 nan 8.150 nan 0.000 0.435 318 V N 1.084 121.060 119.914 0.103 0.000 2.472 318 V HA 0.540 4.736 4.120 0.128 0.000 0.290 318 V C 0.228 176.459 176.094 0.229 0.000 1.037 318 V CA 0.167 62.586 62.300 0.198 0.000 0.908 318 V CB 0.910 32.890 31.823 0.261 0.000 0.985 318 V HN 1.305 nan 8.190 nan 0.000 0.454 319 Y N 3.601 123.992 120.300 0.152 0.000 3.689 319 Y HA -0.251 4.376 4.550 0.128 0.000 0.221 319 Y C 1.547 177.493 175.900 0.076 0.000 1.247 319 Y CA 1.235 59.377 58.100 0.069 0.000 1.671 319 Y CB -1.282 37.073 38.460 -0.175 0.000 1.521 319 Y HN 1.201 nan 8.280 nan 0.000 0.632 320 G N -0.499 108.416 108.800 0.192 0.000 2.280 320 G HA2 -0.018 4.019 3.960 0.128 0.000 0.282 320 G HA3 -0.018 4.019 3.960 0.128 0.000 0.282 320 G C 1.862 176.624 174.900 -0.230 0.000 1.000 320 G CA 1.511 46.594 45.100 -0.028 0.000 0.751 320 G HN 2.132 nan 8.290 nan 0.000 0.515 321 G N -2.442 106.301 108.800 -0.095 0.000 2.179 321 G HA2 -0.209 3.828 3.960 0.128 0.000 0.260 321 G HA3 -0.209 3.828 3.960 0.128 0.000 0.260 321 G C 0.307 175.138 174.900 -0.114 0.000 0.977 321 G CA 0.431 45.455 45.100 -0.127 0.000 0.641 321 G HN 1.033 nan 8.290 nan 0.000 0.533 322 F N 1.441 121.366 119.950 -0.042 0.000 2.412 322 F HA 0.480 5.083 4.527 0.127 0.000 0.348 322 F C 1.157 176.819 175.800 -0.231 0.000 1.102 322 F CA -0.642 57.284 58.000 -0.123 0.000 1.196 322 F CB 1.050 39.957 39.000 -0.155 0.000 1.144 322 F HN -0.122 nan 8.300 nan 0.000 0.541 323 K N 2.922 123.354 120.400 0.054 0.000 2.315 323 K HA 0.108 4.505 4.320 0.128 0.000 0.291 323 K C 1.109 177.603 176.600 -0.176 0.000 1.074 323 K CA -0.069 56.179 56.287 -0.064 0.000 0.936 323 K CB 0.536 33.026 32.500 -0.017 0.000 1.049 323 K HN 0.815 nan 8.250 nan 0.000 0.471 324 S N 3.327 118.829 115.700 -0.330 0.000 2.432 324 S HA -0.346 4.200 4.470 0.128 0.000 0.266 324 S C 1.719 176.191 174.600 -0.213 0.000 1.076 324 S CA 1.511 59.453 58.200 -0.430 0.000 1.320 324 S CB -0.284 62.778 63.200 -0.230 0.000 1.222 324 S HN 0.655 nan 8.310 nan 0.000 0.439 325 K N 1.023 121.351 120.400 -0.119 0.000 2.211 325 K HA -0.009 4.387 4.320 0.128 0.000 0.203 325 K C 2.299 178.858 176.600 -0.069 0.000 1.050 325 K CA 1.186 57.430 56.287 -0.072 0.000 0.945 325 K CB -0.029 32.443 32.500 -0.047 0.000 0.732 325 K HN 0.532 nan 8.250 nan 0.000 0.451 326 E N -1.497 118.659 120.200 -0.073 0.000 2.166 326 E HA -0.014 4.413 4.350 0.128 0.000 0.192 326 E C 1.880 178.436 176.600 -0.074 0.000 0.967 326 E CA 0.627 56.994 56.400 -0.055 0.000 0.840 326 E CB 0.254 29.935 29.700 -0.033 0.000 0.795 326 E HN 0.383 nan 8.360 nan 0.000 0.470 327 G N 1.418 110.152 108.800 -0.110 0.000 2.395 327 G HA2 -0.155 3.882 3.960 0.128 0.000 0.214 327 G HA3 -0.155 3.882 3.960 0.128 0.000 0.214 327 G C 1.611 176.361 174.900 -0.251 0.000 1.177 327 G CA 0.151 45.142 45.100 -0.181 0.000 0.794 327 G HN 0.050 nan 8.290 nan 0.000 0.532 328 I N 1.571 122.005 120.570 -0.228 0.000 2.208 328 I HA -0.121 4.125 4.170 0.128 0.000 0.245 328 I C -0.093 175.959 176.117 -0.109 0.000 1.097 328 I CA 1.007 62.202 61.300 -0.176 0.000 1.363 328 I CB -1.048 36.885 38.000 -0.110 0.000 1.051 328 I HN 0.132 nan 8.210 nan 0.000 0.413 329 P HA -0.255 nan 4.420 nan 0.000 0.218 329 P C 1.622 178.895 177.300 -0.046 0.000 1.165 329 P CA 1.627 64.697 63.100 -0.049 0.000 0.922 329 P CB -0.083 31.591 31.700 -0.043 0.000 0.794 330 K N -0.664 119.698 120.400 -0.063 0.000 1.991 330 K HA -0.123 4.273 4.320 0.128 0.000 0.212 330 K C 2.037 178.615 176.600 -0.036 0.000 1.049 330 K CA 1.249 57.506 56.287 -0.049 0.000 0.932 330 K CB -1.377 31.085 32.500 -0.062 0.000 0.717 330 K HN 0.119 nan 8.250 nan 0.000 0.441 331 L N 1.225 122.397 121.223 -0.086 0.000 2.187 331 L HA -0.172 4.245 4.340 0.128 0.000 0.213 331 L C 2.282 179.204 176.870 0.086 0.000 1.100 331 L CA 1.207 56.037 54.840 -0.016 0.000 0.765 331 L CB -0.491 41.459 42.059 -0.182 0.000 0.904 331 L HN -0.033 nan 8.230 nan 0.000 0.437 332 V N -0.520 119.408 119.914 0.025 0.000 2.407 332 V HA -0.113 4.083 4.120 0.128 0.000 0.245 332 V C 2.707 178.830 176.094 0.048 0.000 1.041 332 V CA 1.242 63.575 62.300 0.055 0.000 1.040 332 V CB -0.585 31.251 31.823 0.022 0.000 0.671 332 V HN 0.457 nan 8.190 nan 0.000 0.455 333 A N -0.102 122.720 122.820 0.004 0.000 2.019 333 A HA -0.238 4.159 4.320 0.128 0.000 0.219 333 A C 1.870 179.415 177.584 -0.064 0.000 1.164 333 A CA 1.982 54.004 52.037 -0.025 0.000 0.644 333 A CB -0.479 18.506 19.000 -0.024 0.000 0.805 333 A HN 0.539 nan 8.150 nan 0.000 0.449 334 D N -1.520 118.847 120.400 -0.056 0.000 2.277 334 D HA -0.025 4.692 4.640 0.128 0.000 0.208 334 D C 1.438 177.456 176.300 -0.471 0.000 0.962 334 D CA 0.532 54.437 54.000 -0.158 0.000 0.865 334 D CB -0.298 40.504 40.800 0.002 0.000 0.939 334 D HN 0.451 nan 8.370 nan 0.000 0.510 335 F N 1.605 121.196 119.950 -0.598 0.000 2.051 335 F HA -0.160 4.444 4.527 0.129 0.000 0.296 335 F C 2.110 177.629 175.800 -0.467 0.000 1.122 335 F CA 1.251 58.788 58.000 -0.773 0.000 1.201 335 F CB -0.379 38.414 39.000 -0.346 0.000 0.978 335 F HN -0.203 nan 8.300 nan 0.000 0.472 336 M N 0.595 120.006 119.600 -0.314 0.000 2.106 336 M HA -0.207 4.349 4.480 0.128 0.000 0.259 336 M C 2.329 178.433 176.300 -0.327 0.000 1.068 336 M CA 1.783 56.870 55.300 -0.354 0.000 1.100 336 M CB -1.799 30.710 32.600 -0.151 0.000 1.351 336 M HN 0.344 nan 8.290 nan 0.000 0.404 337 A N -0.323 122.341 122.820 -0.261 0.000 2.259 337 A HA -0.114 4.283 4.320 0.128 0.000 0.212 337 A C 1.292 178.742 177.584 -0.224 0.000 1.178 337 A CA 1.048 52.964 52.037 -0.202 0.000 0.734 337 A CB -0.654 18.258 19.000 -0.147 0.000 0.774 337 A HN 0.610 nan 8.150 nan 0.000 0.481 338 K N -1.706 118.494 120.400 -0.332 0.000 3.161 338 K HA -0.179 4.218 4.320 0.128 0.000 0.270 338 K C 0.568 177.010 176.600 -0.263 0.000 1.115 338 K CA 1.187 57.277 56.287 -0.329 0.000 0.789 338 K CB -1.409 30.953 32.500 -0.229 0.000 1.256 338 K HN 0.590 nan 8.250 nan 0.000 0.492 339 K N -0.332 119.858 120.400 -0.350 0.000 2.314 339 K HA 0.050 4.446 4.320 0.128 0.000 0.198 339 K C 0.428 176.986 176.600 -0.070 0.000 1.045 339 K CA 1.270 57.434 56.287 -0.205 0.000 0.988 339 K CB 0.111 32.514 32.500 -0.162 0.000 0.783 339 K HN 0.350 nan 8.250 nan 0.000 0.484 340 F N -3.282 116.667 119.950 -0.002 0.000 2.831 340 F HA 0.531 5.135 4.527 0.127 0.000 0.318 340 F C -0.953 174.849 175.800 0.004 0.000 1.174 340 F CA -1.532 56.477 58.000 0.015 0.000 0.918 340 F CB 1.205 40.203 39.000 -0.003 0.000 1.364 340 F HN -0.408 nan 8.300 nan 0.000 0.475 341 S N 0.385 116.313 115.700 0.380 0.000 2.547 341 S HA 0.611 5.158 4.470 0.128 0.000 0.281 341 S C -0.472 174.234 174.600 0.178 0.000 1.118 341 S CA -0.562 57.805 58.200 0.279 0.000 0.947 341 S CB 1.353 64.646 63.200 0.156 0.000 1.053 341 S HN 0.675 nan 8.310 nan 0.000 0.482 342 L N 3.203 124.512 121.223 0.144 0.000 2.529 342 L HA 0.248 4.664 4.340 0.128 0.000 0.223 342 L C 1.765 178.648 176.870 0.023 0.000 1.113 342 L CA 1.025 55.847 54.840 -0.031 0.000 0.861 342 L CB -0.946 40.968 42.059 -0.240 0.000 1.012 342 L HN 0.748 nan 8.230 nan 0.000 0.461 343 D N 0.348 120.793 120.400 0.075 0.000 2.263 343 D HA -0.134 4.583 4.640 0.128 0.000 0.208 343 D C 1.984 178.304 176.300 0.033 0.000 0.971 343 D CA 1.184 55.215 54.000 0.052 0.000 0.867 343 D CB 0.658 41.494 40.800 0.061 0.000 0.929 343 D HN 0.292 nan 8.370 nan 0.000 0.492 344 A N 0.648 123.495 122.820 0.045 0.000 1.897 344 A HA -0.089 4.307 4.320 0.128 0.000 0.215 344 A C 2.294 179.894 177.584 0.025 0.000 1.181 344 A CA 0.722 52.782 52.037 0.038 0.000 0.620 344 A CB -0.477 18.558 19.000 0.059 0.000 0.821 344 A HN 0.144 nan 8.150 nan 0.000 0.443 345 L N -0.354 120.888 121.223 0.031 0.000 2.095 345 L HA 0.079 4.496 4.340 0.128 0.000 0.204 345 L C 0.497 177.370 176.870 0.006 0.000 1.080 345 L CA 0.339 55.193 54.840 0.023 0.000 0.759 345 L CB -0.467 41.615 42.059 0.039 0.000 0.914 345 L HN 0.213 nan 8.230 nan 0.000 0.439 346 I N 1.340 121.909 120.570 -0.002 0.000 2.574 346 I HA -0.082 4.164 4.170 0.128 0.000 0.291 346 I C 1.379 177.485 176.117 -0.019 0.000 1.131 346 I CA 0.151 61.448 61.300 -0.006 0.000 1.352 346 I CB 0.338 38.332 38.000 -0.010 0.000 1.431 346 I HN 0.264 nan 8.210 nan 0.000 0.543 347 T N 1.567 116.108 114.554 -0.022 0.000 3.037 347 T HA 0.145 4.572 4.350 0.128 0.000 0.251 347 T C 0.619 175.163 174.700 -0.260 0.000 1.079 347 T CA 0.357 62.367 62.100 -0.151 0.000 1.067 347 T CB 0.019 68.747 68.868 -0.232 0.000 0.948 347 T HN 0.515 nan 8.240 nan 0.000 0.496 348 H N -0.647 118.402 119.070 -0.035 0.000 3.012 348 H HA 0.606 5.239 4.556 0.129 0.000 0.367 348 H C -1.745 173.558 175.328 -0.042 0.000 1.211 348 H CA -0.950 55.076 56.048 -0.036 0.000 1.139 348 H CB 2.423 32.160 29.762 -0.041 0.000 1.838 348 H HN -0.049 nan 8.280 nan 0.000 0.550 349 V N 3.625 123.585 119.914 0.076 0.000 2.357 349 V HA 0.173 4.369 4.120 0.128 0.000 0.281 349 V C -0.619 175.473 176.094 -0.003 0.000 1.015 349 V CA -0.451 61.858 62.300 0.016 0.000 0.827 349 V CB 1.143 32.967 31.823 0.001 0.000 1.018 349 V HN 0.375 nan 8.190 nan 0.000 0.432 350 L N 8.046 129.249 121.223 -0.033 0.000 2.334 350 L HA 0.714 5.131 4.340 0.128 0.000 0.270 350 L C -2.083 174.742 176.870 -0.076 0.000 1.018 350 L CA -1.798 53.011 54.840 -0.052 0.000 0.811 350 L CB 1.926 43.941 42.059 -0.073 0.000 1.271 350 L HN 0.358 nan 8.230 nan 0.000 0.443 351 P HA 0.009 nan 4.420 nan 0.000 0.276 351 P C 0.734 177.972 177.300 -0.104 0.000 1.244 351 P CA -0.345 62.705 63.100 -0.084 0.000 0.801 351 P CB 0.510 32.179 31.700 -0.051 0.000 1.006 352 F N 2.201 121.959 119.950 -0.319 0.000 2.184 352 F HA -0.223 4.372 4.527 0.114 0.000 0.301 352 F C 1.592 177.283 175.800 -0.182 0.000 1.076 352 F CA 1.911 59.700 58.000 -0.350 0.000 1.295 352 F CB -0.964 37.781 39.000 -0.424 0.000 1.026 352 F HN 0.288 nan 8.300 nan 0.000 0.494 353 E N 0.056 120.032 120.200 -0.373 0.000 2.265 353 E HA -0.157 4.270 4.350 0.128 0.000 0.196 353 E C 1.396 177.825 176.600 -0.286 0.000 0.996 353 E CA 1.047 57.189 56.400 -0.430 0.000 0.832 353 E CB -0.228 29.327 29.700 -0.242 0.000 0.756 353 E HN 0.269 nan 8.360 nan 0.000 0.491 354 K N 0.401 120.683 120.400 -0.196 0.000 2.596 354 K HA 0.199 4.596 4.320 0.128 0.000 0.211 354 K C 1.127 177.653 176.600 -0.122 0.000 1.046 354 K CA -0.134 56.075 56.287 -0.131 0.000 1.202 354 K CB -0.074 32.369 32.500 -0.095 0.000 0.925 354 K HN 0.131 nan 8.250 nan 0.000 0.486 355 I N 0.446 120.909 120.570 -0.179 0.000 2.315 355 I HA -0.382 3.865 4.170 0.128 0.000 0.251 355 I C 1.247 177.405 176.117 0.069 0.000 1.125 355 I CA 1.405 62.615 61.300 -0.149 0.000 1.392 355 I CB 0.170 37.958 38.000 -0.354 0.000 1.065 355 I HN 0.421 nan 8.210 nan 0.000 0.424 356 N N 0.433 119.190 118.700 0.096 0.000 2.300 356 N HA -0.142 4.674 4.740 0.128 0.000 0.179 356 N C 1.578 177.186 175.510 0.163 0.000 1.016 356 N CA 1.039 54.226 53.050 0.229 0.000 0.876 356 N CB -0.095 38.476 38.487 0.140 0.000 0.979 356 N HN 0.527 nan 8.380 nan 0.000 0.432 357 E N 0.535 120.763 120.200 0.047 0.000 2.072 357 E HA -0.090 4.336 4.350 0.128 0.000 0.191 357 E C 2.019 178.591 176.600 -0.047 0.000 0.985 357 E CA 0.878 57.277 56.400 -0.002 0.000 0.801 357 E CB -0.188 29.486 29.700 -0.043 0.000 0.750 357 E HN 0.344 nan 8.360 nan 0.000 0.452 358 G N 0.762 109.511 108.800 -0.085 0.000 2.440 358 G HA2 -0.252 3.784 3.960 0.128 0.000 0.218 358 G HA3 -0.252 3.784 3.960 0.128 0.000 0.218 358 G C 1.234 175.992 174.900 -0.238 0.000 1.154 358 G CA 0.388 45.366 45.100 -0.203 0.000 0.767 358 G HN 0.149 nan 8.290 nan 0.000 0.552 359 F N 1.132 121.032 119.950 -0.083 0.000 2.451 359 F HA 0.059 4.664 4.527 0.129 0.000 0.299 359 F C 2.016 177.771 175.800 -0.076 0.000 1.101 359 F CA 1.056 58.997 58.000 -0.099 0.000 1.436 359 F CB 0.271 39.286 39.000 0.027 0.000 1.074 359 F HN 0.095 nan 8.300 nan 0.000 0.553 360 D N -0.660 119.818 120.400 0.130 0.000 2.301 360 D HA 0.045 4.762 4.640 0.128 0.000 0.206 360 D C 2.299 178.626 176.300 0.045 0.000 0.979 360 D CA 0.638 54.725 54.000 0.145 0.000 0.874 360 D CB -0.129 40.733 40.800 0.104 0.000 0.968 360 D HN 0.240 nan 8.370 nan 0.000 0.510 361 L N 0.166 121.348 121.223 -0.068 0.000 2.156 361 L HA -0.041 4.376 4.340 0.128 0.000 0.208 361 L C 2.272 179.090 176.870 -0.086 0.000 1.095 361 L CA 0.384 55.154 54.840 -0.116 0.000 0.770 361 L CB -0.198 41.671 42.059 -0.316 0.000 0.914 361 L HN 0.004 nan 8.230 nan 0.000 0.439 362 L N -0.852 120.285 121.223 -0.144 0.000 2.093 362 L HA -0.182 4.235 4.340 0.128 0.000 0.208 362 L C 2.415 179.246 176.870 -0.066 0.000 1.085 362 L CA 1.774 56.515 54.840 -0.166 0.000 0.755 362 L CB -0.293 41.566 42.059 -0.334 0.000 0.904 362 L HN 0.227 nan 8.230 nan 0.000 0.435 363 H N -2.088 117.004 119.070 0.036 0.000 2.403 363 H HA -0.044 4.588 4.556 0.127 0.000 0.298 363 H C 2.324 177.671 175.328 0.031 0.000 1.059 363 H CA 1.102 57.181 56.048 0.052 0.000 1.363 363 H CB 0.149 29.954 29.762 0.070 0.000 1.410 363 H HN 0.457 nan 8.280 nan 0.000 0.528 364 S N -0.527 115.255 115.700 0.135 0.000 2.414 364 S HA 0.093 4.640 4.470 0.128 0.000 0.227 364 S C 1.546 176.179 174.600 0.054 0.000 1.022 364 S CA 0.387 58.634 58.200 0.078 0.000 0.958 364 S CB 0.243 63.477 63.200 0.056 0.000 0.797 364 S HN 0.612 nan 8.310 nan 0.000 0.493 365 G N 1.739 110.564 108.800 0.043 0.000 2.871 365 G HA2 -0.087 3.949 3.960 0.128 0.000 0.262 365 G HA3 -0.087 3.949 3.960 0.128 0.000 0.262 365 G C 0.117 175.036 174.900 0.032 0.000 1.126 365 G CA -0.019 45.098 45.100 0.028 0.000 1.130 365 G HN 0.372 nan 8.290 nan 0.000 0.549 366 K N -0.586 119.846 120.400 0.055 0.000 2.481 366 K HA 0.233 4.629 4.320 0.128 0.000 0.210 366 K C 0.959 177.699 176.600 0.233 0.000 1.161 366 K CA 0.688 57.044 56.287 0.114 0.000 1.023 366 K CB 0.777 33.363 32.500 0.143 0.000 0.971 366 K HN 0.936 nan 8.250 nan 0.000 0.577 367 S N 0.749 116.552 115.700 0.173 0.000 2.537 367 S HA 0.541 5.087 4.470 0.128 0.000 0.301 367 S C 0.792 175.434 174.600 0.069 0.000 1.092 367 S CA -0.854 57.470 58.200 0.207 0.000 1.048 367 S CB 1.555 64.797 63.200 0.070 0.000 1.053 367 S HN -0.194 nan 8.310 nan 0.000 0.501 368 I N 0.337 120.939 120.570 0.053 0.000 3.649 368 I HA 0.333 4.579 4.170 0.128 0.000 0.234 368 I C 0.839 176.962 176.117 0.010 0.000 1.053 368 I CA 0.696 62.005 61.300 0.016 0.000 1.538 368 I CB -0.616 37.389 38.000 0.009 0.000 1.445 368 I HN 0.527 nan 8.210 nan 0.000 0.464 369 R N 1.110 121.620 120.500 0.016 0.000 2.494 369 R HA 0.462 4.879 4.340 0.128 0.000 0.305 369 R C -1.018 175.293 176.300 0.018 0.000 0.959 369 R CA -0.271 55.825 56.100 -0.007 0.000 0.864 369 R CB 1.636 31.927 30.300 -0.015 0.000 1.159 369 R HN 0.144 nan 8.270 nan 0.000 0.446 370 T N 2.440 116.977 114.554 -0.028 0.000 2.767 370 T HA 0.368 4.794 4.350 0.128 0.000 0.288 370 T C 0.004 174.676 174.700 -0.045 0.000 0.963 370 T CA -0.392 61.693 62.100 -0.025 0.000 1.019 370 T CB 1.477 70.259 68.868 -0.144 0.000 0.923 370 T HN 0.104 nan 8.240 nan 0.000 0.468 371 V N 4.705 124.605 119.914 -0.024 0.000 2.483 371 V HA 0.416 4.613 4.120 0.128 0.000 0.295 371 V C -0.567 175.495 176.094 -0.054 0.000 1.035 371 V CA -0.951 61.330 62.300 -0.032 0.000 0.896 371 V CB 1.627 33.436 31.823 -0.022 0.000 0.986 371 V HN 0.592 nan 8.190 nan 0.000 0.447 372 L N 4.764 125.942 121.223 -0.075 0.000 2.275 372 L HA 0.583 5.000 4.340 0.128 0.000 0.288 372 L C 0.528 177.227 176.870 -0.285 0.000 1.046 372 L CA 0.227 54.971 54.840 -0.161 0.000 0.805 372 L CB 1.571 43.542 42.059 -0.147 0.000 1.193 372 L HN 0.862 nan 8.230 nan 0.000 0.426 373 T N 0.527 114.908 114.554 -0.288 0.000 2.824 373 T HA 0.713 5.140 4.350 0.128 0.000 0.280 373 T C -0.020 174.444 174.700 -0.394 0.000 0.995 373 T CA -0.549 61.390 62.100 -0.268 0.000 1.009 373 T CB 1.087 69.899 68.868 -0.094 0.000 0.955 373 T HN 0.052 nan 8.240 nan 0.000 0.452 374 F N 0.000 119.958 119.950 0.013 0.000 2.286 374 F HA 0.000 4.602 4.527 0.124 0.000 0.279 374 F CA 0.000 57.996 58.000 -0.007 0.000 1.383 374 F CB 0.000 38.934 39.000 -0.110 0.000 1.145 374 F HN 0.000 nan 8.300 nan 0.000 0.574