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 1deh_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 0.000 174.595 174.600 -0.009 0.000 1.055 1 S CA 0.000 58.202 58.200 0.003 0.000 1.107 1 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 2 T N 0.518 115.062 114.554 -0.016 0.000 3.328 2 T HA 0.468 4.892 4.350 0.123 0.000 0.297 2 T C 0.543 175.219 174.700 -0.040 0.000 0.882 2 T CA 0.436 62.510 62.100 -0.044 0.000 0.906 2 T CB -0.143 68.672 68.868 -0.087 0.000 1.210 2 T HN 1.292 nan 8.240 nan 0.000 0.631 3 A N 1.013 123.821 122.820 -0.020 0.000 2.492 3 A HA 0.603 4.997 4.320 0.123 0.000 0.254 3 A C 1.739 179.310 177.584 -0.021 0.000 1.091 3 A CA 0.641 52.668 52.037 -0.017 0.000 0.768 3 A CB -0.911 18.084 19.000 -0.008 0.000 1.028 3 A HN 1.656 nan 8.150 nan 0.000 0.498 4 G N 1.964 110.750 108.800 -0.024 0.000 2.217 4 G HA2 -0.222 3.812 3.960 0.123 0.000 0.246 4 G HA3 -0.222 3.812 3.960 0.123 0.000 0.246 4 G C 0.234 175.119 174.900 -0.025 0.000 0.990 4 G CA 0.722 45.808 45.100 -0.023 0.000 0.627 4 G HN 0.862 nan 8.290 nan 0.000 0.522 5 K N 0.043 120.424 120.400 -0.031 0.000 2.166 5 K HA 0.677 5.070 4.320 0.123 0.000 0.245 5 K C 0.040 176.614 176.600 -0.043 0.000 0.967 5 K CA -0.975 55.291 56.287 -0.033 0.000 0.863 5 K CB 2.755 35.233 32.500 -0.036 0.000 1.107 5 K HN -0.001 nan 8.250 nan 0.000 0.436 6 V N 3.480 123.374 119.914 -0.034 0.000 2.479 6 V HA 0.090 4.284 4.120 0.123 0.000 0.281 6 V C 0.303 176.364 176.094 -0.054 0.000 1.031 6 V CA -0.009 62.272 62.300 -0.031 0.000 1.038 6 V CB -0.008 31.809 31.823 -0.009 0.000 0.981 6 V HN 0.543 nan 8.190 nan 0.000 0.478 7 I N 5.311 125.829 120.570 -0.087 0.000 2.499 7 I HA 0.400 4.644 4.170 0.123 0.000 0.296 7 I C 0.263 176.336 176.117 -0.074 0.000 0.992 7 I CA -0.389 60.817 61.300 -0.156 0.000 1.297 7 I CB 1.222 38.989 38.000 -0.388 0.000 1.410 7 I HN 0.510 nan 8.210 nan 0.000 0.507 8 K N 5.849 126.214 120.400 -0.057 0.000 2.323 8 K HA 0.620 5.013 4.320 0.123 0.000 0.259 8 K C -1.091 175.529 176.600 0.034 0.000 0.947 8 K CA -0.444 55.850 56.287 0.012 0.000 0.819 8 K CB 1.360 33.874 32.500 0.022 0.000 1.109 8 K HN 0.907 nan 8.250 nan 0.000 0.429 9 C N 0.619 119.974 119.300 0.091 0.000 3.311 9 C HA 0.623 5.156 4.460 0.123 0.000 0.366 9 C C -1.424 173.664 174.990 0.164 0.000 1.694 9 C CA -1.245 57.865 59.018 0.153 0.000 1.244 9 C CB 1.228 29.122 27.740 0.257 0.000 2.038 9 C HN 0.594 nan 8.230 nan 0.000 0.436 10 K N 0.993 121.518 120.400 0.208 0.000 2.123 10 K HA 0.836 5.229 4.320 0.123 0.000 0.259 10 K C -0.260 176.522 176.600 0.304 0.000 0.960 10 K CA 0.202 56.633 56.287 0.240 0.000 0.872 10 K CB 1.802 34.472 32.500 0.284 0.000 1.079 10 K HN 1.240 nan 8.250 nan 0.000 0.440 11 A N 0.529 123.525 122.820 0.293 0.000 2.606 11 A HA 0.684 5.077 4.320 0.123 0.000 0.293 11 A C -1.558 176.183 177.584 0.261 0.000 1.082 11 A CA -0.726 51.506 52.037 0.325 0.000 0.685 11 A CB 1.614 20.634 19.000 0.033 0.000 1.284 11 A HN 0.596 nan 8.150 nan 0.000 0.408 12 A N 0.991 123.989 122.820 0.297 0.000 2.294 12 A HA 0.595 4.989 4.320 0.123 0.000 0.316 12 A C -0.367 177.304 177.584 0.145 0.000 1.359 12 A CA -0.313 51.783 52.037 0.098 0.000 0.956 12 A CB -0.232 18.684 19.000 -0.140 0.000 1.155 12 A HN 1.277 nan 8.150 nan 0.000 0.544 13 V N 3.379 123.301 119.914 0.013 0.000 2.481 13 V HA 0.335 4.529 4.120 0.123 0.000 0.286 13 V C -0.170 175.760 176.094 -0.273 0.000 1.042 13 V CA -0.541 61.614 62.300 -0.243 0.000 0.928 13 V CB 1.339 32.776 31.823 -0.642 0.000 0.986 13 V HN 0.763 nan 8.190 nan 0.000 0.462 14 L N 4.390 125.420 121.223 -0.322 0.000 2.277 14 L HA 0.446 4.860 4.340 0.123 0.000 0.284 14 L C -0.030 176.655 176.870 -0.309 0.000 1.028 14 L CA 0.241 54.866 54.840 -0.358 0.000 0.835 14 L CB 0.820 42.647 42.059 -0.387 0.000 1.215 14 L HN 0.735 nan 8.230 nan 0.000 0.425 15 W N 2.271 123.515 121.300 -0.093 0.000 2.576 15 W HA 0.220 4.903 4.660 0.037 0.000 0.275 15 W C 0.793 177.278 176.519 -0.056 0.000 1.241 15 W CA -0.043 57.275 57.345 -0.046 0.000 1.328 15 W CB 0.455 29.893 29.460 -0.036 0.000 1.092 15 W HN 0.449 nan 8.180 nan 0.000 0.586 16 E N -0.914 119.351 120.200 0.110 0.000 2.383 16 E HA 0.302 4.726 4.350 0.123 0.000 0.275 16 E C -0.968 175.598 176.600 -0.057 0.000 0.918 16 E CA -0.724 55.696 56.400 0.033 0.000 0.764 16 E CB 2.391 32.118 29.700 0.045 0.000 1.252 16 E HN -0.420 nan 8.360 nan 0.000 0.449 17 V N 3.493 123.374 119.914 -0.055 0.000 2.843 17 V HA 0.028 4.222 4.120 0.123 0.000 0.305 17 V C 0.644 176.688 176.094 -0.082 0.000 1.065 17 V CA 0.695 62.947 62.300 -0.081 0.000 1.116 17 V CB 0.891 32.685 31.823 -0.049 0.000 0.968 17 V HN 0.886 nan 8.190 nan 0.000 0.487 18 K N 0.736 121.075 120.400 -0.102 0.000 3.281 18 K HA -0.162 4.232 4.320 0.123 0.000 0.295 18 K C -0.182 176.356 176.600 -0.102 0.000 1.233 18 K CA 0.915 57.148 56.287 -0.090 0.000 0.866 18 K CB -0.462 32.003 32.500 -0.058 0.000 1.265 18 K HN 0.576 nan 8.250 nan 0.000 0.482 19 K N 0.342 120.652 120.400 -0.148 0.000 2.328 19 K HA 0.446 4.839 4.320 0.123 0.000 0.246 19 K C -2.464 174.002 176.600 -0.223 0.000 0.955 19 K CA -1.883 54.322 56.287 -0.136 0.000 0.817 19 K CB 1.459 33.904 32.500 -0.091 0.000 1.208 19 K HN -0.107 nan 8.250 nan 0.000 0.432 20 P HA 0.136 nan 4.420 nan 0.000 0.271 20 P C -0.429 176.746 177.300 -0.208 0.000 1.233 20 P CA -0.158 62.854 63.100 -0.146 0.000 0.789 20 P CB 0.327 32.001 31.700 -0.043 0.000 0.951 21 F N 0.025 119.869 119.950 -0.177 0.000 2.429 21 F HA 0.173 4.769 4.527 0.114 0.000 0.348 21 F C 1.577 177.310 175.800 -0.112 0.000 1.109 21 F CA 0.547 58.436 58.000 -0.186 0.000 1.232 21 F CB 0.662 39.480 39.000 -0.304 0.000 1.157 21 F HN 0.136 nan 8.300 nan 0.000 0.564 22 S N 3.918 119.691 115.700 0.122 0.000 2.474 22 S HA 0.523 5.067 4.470 0.123 0.000 0.321 22 S C -0.657 173.996 174.600 0.087 0.000 1.080 22 S CA -0.730 57.545 58.200 0.126 0.000 1.106 22 S CB 0.022 63.389 63.200 0.278 0.000 0.984 22 S HN 0.371 nan 8.310 nan 0.000 0.464 23 I N 5.440 126.019 120.570 0.015 0.000 2.363 23 I HA 0.311 4.554 4.170 0.123 0.000 0.292 23 I C 0.544 176.698 176.117 0.062 0.000 1.075 23 I CA 0.597 61.885 61.300 -0.019 0.000 1.333 23 I CB 0.296 38.214 38.000 -0.137 0.000 1.415 23 I HN 0.665 nan 8.210 nan 0.000 0.502 24 E N 4.689 124.951 120.200 0.103 0.000 2.392 24 E HA 0.382 4.805 4.350 0.123 0.000 0.269 24 E C -1.201 175.473 176.600 0.123 0.000 0.924 24 E CA -1.001 55.477 56.400 0.130 0.000 0.784 24 E CB 1.806 31.626 29.700 0.201 0.000 1.292 24 E HN 0.380 nan 8.360 nan 0.000 0.447 25 D N 1.743 122.214 120.400 0.118 0.000 2.308 25 D HA 0.246 4.960 4.640 0.123 0.000 0.251 25 D C -0.180 176.186 176.300 0.110 0.000 1.127 25 D CA 0.102 54.168 54.000 0.109 0.000 0.876 25 D CB 1.605 42.461 40.800 0.092 0.000 1.176 25 D HN 0.188 nan 8.370 nan 0.000 0.446 26 V N -0.385 119.592 119.914 0.105 0.000 3.102 26 V HA 0.619 4.812 4.120 0.123 0.000 0.312 26 V C -0.712 175.453 176.094 0.119 0.000 1.135 26 V CA -1.044 61.321 62.300 0.107 0.000 1.022 26 V CB 2.241 34.104 31.823 0.067 0.000 1.056 26 V HN 0.203 nan 8.190 nan 0.000 0.436 27 E N 0.803 121.085 120.200 0.137 0.000 2.166 27 E HA 0.695 5.119 4.350 0.123 0.000 0.275 27 E C -1.047 175.660 176.600 0.179 0.000 0.941 27 E CA -0.506 55.964 56.400 0.117 0.000 0.784 27 E CB 2.017 31.768 29.700 0.085 0.000 1.115 27 E HN 0.667 nan 8.360 nan 0.000 0.399 28 V N 2.510 122.507 119.914 0.139 0.000 2.326 28 V HA 0.551 4.745 4.120 0.123 0.000 0.281 28 V C 0.172 176.283 176.094 0.028 0.000 1.015 28 V CA -1.132 61.256 62.300 0.147 0.000 0.823 28 V CB 1.109 33.059 31.823 0.211 0.000 1.009 28 V HN 0.839 nan 8.190 nan 0.000 0.436 29 A N 8.487 131.303 122.820 -0.006 0.000 2.520 29 A HA 0.494 4.888 4.320 0.123 0.000 0.235 29 A C -1.767 175.797 177.584 -0.032 0.000 1.065 29 A CA -0.652 51.371 52.037 -0.023 0.000 0.764 29 A CB -0.217 18.764 19.000 -0.032 0.000 1.002 29 A HN 0.639 nan 8.150 nan 0.000 0.502 30 P HA 0.184 nan 4.420 nan 0.000 0.271 30 P C -2.657 174.626 177.300 -0.028 0.000 1.233 30 P CA -1.080 62.004 63.100 -0.027 0.000 0.789 30 P CB -0.346 31.338 31.700 -0.027 0.000 0.951 31 P HA 0.178 nan 4.420 nan 0.000 0.275 31 P C -0.113 177.167 177.300 -0.033 0.000 1.227 31 P CA 0.122 63.207 63.100 -0.024 0.000 0.781 31 P CB 1.071 32.763 31.700 -0.013 0.000 0.906 32 K N 1.219 121.599 120.400 -0.032 0.000 2.627 32 K HA 0.534 4.928 4.320 0.123 0.000 0.269 32 K C 0.513 177.079 176.600 -0.057 0.000 1.029 32 K CA -0.778 55.488 56.287 -0.036 0.000 1.026 32 K CB 0.217 32.705 32.500 -0.020 0.000 1.350 32 K HN 0.502 nan 8.250 nan 0.000 0.506 33 A N 0.454 123.228 122.820 -0.077 0.000 2.498 33 A HA 0.065 4.459 4.320 0.123 0.000 0.239 33 A C -0.634 176.885 177.584 -0.107 0.000 1.068 33 A CA 0.224 52.127 52.037 -0.223 0.000 0.766 33 A CB -0.814 18.040 19.000 -0.243 0.000 1.003 33 A HN 0.739 nan 8.150 nan 0.000 0.497 34 Y N -1.192 119.098 120.300 -0.017 0.000 4.079 34 Y HA -0.223 4.401 4.550 0.122 0.000 0.223 34 Y C 0.372 176.261 175.900 -0.019 0.000 1.155 34 Y CA 1.415 59.504 58.100 -0.018 0.000 1.805 34 Y CB -2.340 36.108 38.460 -0.020 0.000 1.571 34 Y HN 0.789 nan 8.280 nan 0.000 0.654 35 E N -0.701 119.531 120.200 0.053 0.000 2.312 35 E HA 0.806 5.230 4.350 0.123 0.000 0.267 35 E C -0.881 175.730 176.600 0.018 0.000 0.894 35 E CA -1.305 55.116 56.400 0.035 0.000 0.773 35 E CB 3.016 32.723 29.700 0.011 0.000 1.241 35 E HN -0.069 nan 8.360 nan 0.000 0.432 36 V N 1.835 121.764 119.914 0.025 0.000 2.525 36 V HA 0.359 4.553 4.120 0.123 0.000 0.299 36 V C -0.388 175.728 176.094 0.036 0.000 1.034 36 V CA -0.777 61.538 62.300 0.025 0.000 0.863 36 V CB 1.746 33.585 31.823 0.026 0.000 0.999 36 V HN 0.544 nan 8.190 nan 0.000 0.423 37 R N 4.575 125.101 120.500 0.043 0.000 2.297 37 R HA 0.734 5.148 4.340 0.123 0.000 0.308 37 R C -1.128 175.223 176.300 0.086 0.000 1.029 37 R CA -0.309 55.837 56.100 0.077 0.000 0.929 37 R CB 0.839 31.190 30.300 0.084 0.000 1.046 37 R HN 0.715 nan 8.270 nan 0.000 0.461 38 I N 3.330 123.951 120.570 0.086 0.000 2.569 38 I HA 0.303 4.546 4.170 0.123 0.000 0.296 38 I C -0.488 175.578 176.117 -0.086 0.000 1.028 38 I CA -1.009 60.297 61.300 0.009 0.000 1.082 38 I CB 2.178 40.161 38.000 -0.028 0.000 1.264 38 I HN 0.502 nan 8.210 nan 0.000 0.429 39 K N 5.556 125.821 120.400 -0.224 0.000 2.253 39 K HA 0.427 4.821 4.320 0.123 0.000 0.277 39 K C -0.610 175.685 176.600 -0.508 0.000 1.053 39 K CA -0.718 55.209 56.287 -0.601 0.000 0.892 39 K CB 0.980 33.156 32.500 -0.540 0.000 1.102 39 K HN 0.430 nan 8.250 nan 0.000 0.469 40 M N 4.154 123.342 119.600 -0.687 0.000 2.238 40 M HA 0.031 4.585 4.480 0.123 0.000 0.347 40 M C 0.121 175.970 176.300 -0.751 0.000 1.173 40 M CA 0.306 55.117 55.300 -0.815 0.000 1.147 40 M CB 1.470 33.236 32.600 -1.390 0.000 1.547 40 M HN 0.589 nan 8.290 nan 0.000 0.455 41 V N 2.102 121.742 119.914 -0.456 0.000 3.219 41 V HA 0.562 4.755 4.120 0.123 0.000 0.240 41 V C 0.053 176.154 176.094 0.011 0.000 1.222 41 V CA 0.686 62.877 62.300 -0.181 0.000 1.181 41 V CB 0.443 32.200 31.823 -0.110 0.000 0.941 41 V HN 0.890 nan 8.190 nan 0.000 0.471 42 A N -0.308 122.501 122.820 -0.019 0.000 2.540 42 A HA 0.742 5.135 4.320 0.123 0.000 0.297 42 A C -1.559 176.093 177.584 0.114 0.000 1.056 42 A CA -0.298 51.818 52.037 0.131 0.000 0.700 42 A CB 1.968 21.006 19.000 0.065 0.000 1.280 42 A HN -0.018 nan 8.150 nan 0.000 0.398 43 V N 1.008 121.064 119.914 0.237 0.000 2.735 43 V HA 0.805 4.998 4.120 0.123 0.000 0.310 43 V C 0.718 176.911 176.094 0.165 0.000 1.061 43 V CA -0.034 62.400 62.300 0.224 0.000 0.913 43 V CB 2.228 34.320 31.823 0.448 0.000 1.005 43 V HN 1.402 nan 8.190 nan 0.000 0.428 44 G N 2.880 111.735 108.800 0.092 0.000 2.410 44 G HA2 0.717 4.750 3.960 0.123 0.000 0.330 44 G HA3 0.717 4.750 3.960 0.123 0.000 0.330 44 G C -0.843 174.076 174.900 0.032 0.000 1.142 44 G CA -0.650 44.470 45.100 0.032 0.000 0.902 44 G HN 0.618 nan 8.290 nan 0.000 0.491 45 I N 1.158 121.697 120.570 -0.052 0.000 2.297 45 I HA 0.213 4.457 4.170 0.123 0.000 0.291 45 I C 0.273 176.282 176.117 -0.179 0.000 1.033 45 I CA -0.457 60.757 61.300 -0.145 0.000 1.253 45 I CB 1.112 38.837 38.000 -0.460 0.000 1.396 45 I HN 0.357 nan 8.210 nan 0.000 0.476 46 C N 6.155 125.383 119.300 -0.120 0.000 2.365 46 C HA 0.373 4.907 4.460 0.123 0.000 0.349 46 C C 1.944 176.897 174.990 -0.061 0.000 1.191 46 C CA -0.604 58.359 59.018 -0.091 0.000 2.114 46 C CB 1.335 29.008 27.740 -0.112 0.000 2.367 46 C HN 0.958 nan 8.230 nan 0.000 0.530 47 R N 1.564 122.007 120.500 -0.097 0.000 2.193 47 R HA -0.045 4.369 4.340 0.123 0.000 0.229 47 R C 1.813 177.943 176.300 -0.284 0.000 1.110 47 R CA 2.420 58.400 56.100 -0.200 0.000 0.988 47 R CB -0.765 29.395 30.300 -0.234 0.000 0.871 47 R HN 0.915 nan 8.270 nan 0.000 0.458 48 T N 0.756 115.285 114.554 -0.043 0.000 2.788 48 T HA -0.098 4.326 4.350 0.123 0.000 0.268 48 T C 0.942 175.791 174.700 0.248 0.000 1.044 48 T CA 1.521 63.688 62.100 0.112 0.000 1.139 48 T CB -0.244 68.692 68.868 0.114 0.000 0.867 48 T HN 0.333 nan 8.240 nan 0.000 0.454 49 D N 1.162 121.766 120.400 0.341 0.000 2.117 49 D HA -0.107 4.607 4.640 0.123 0.000 0.197 49 D C 1.882 178.420 176.300 0.397 0.000 0.987 49 D CA 1.143 55.367 54.000 0.372 0.000 0.829 49 D CB -0.412 40.747 40.800 0.597 0.000 0.961 49 D HN 0.358 nan 8.370 nan 0.000 0.460 50 D N -0.421 120.229 120.400 0.417 0.000 2.310 50 D HA -0.147 4.567 4.640 0.123 0.000 0.212 50 D C 1.696 178.157 176.300 0.269 0.000 0.965 50 D CA 0.782 55.035 54.000 0.423 0.000 0.879 50 D CB 0.096 41.100 40.800 0.341 0.000 0.921 50 D HN 0.137 nan 8.370 nan 0.000 0.510 51 H N -0.960 118.226 119.070 0.193 0.000 2.462 51 H HA 0.042 4.672 4.556 0.122 0.000 0.292 51 H C 2.090 177.461 175.328 0.071 0.000 1.049 51 H CA 0.612 56.733 56.048 0.122 0.000 1.334 51 H CB -0.043 29.785 29.762 0.110 0.000 1.404 51 H HN 0.128 nan 8.280 nan 0.000 0.544 52 V N -0.142 119.866 119.914 0.157 0.000 2.346 52 V HA -0.148 4.046 4.120 0.123 0.000 0.244 52 V C 2.624 178.710 176.094 -0.013 0.000 1.037 52 V CA 0.977 63.290 62.300 0.021 0.000 1.029 52 V CB -0.579 31.156 31.823 -0.147 0.000 0.663 52 V HN 0.159 nan 8.190 nan 0.000 0.454 53 V N 1.382 121.288 119.914 -0.013 0.000 2.255 53 V HA -0.265 3.929 4.120 0.123 0.000 0.247 53 V C 2.736 178.816 176.094 -0.023 0.000 1.051 53 V CA 2.528 64.776 62.300 -0.088 0.000 1.018 53 V CB -1.074 30.691 31.823 -0.097 0.000 0.641 53 V HN 0.752 nan 8.190 nan 0.000 0.445 54 S N 0.112 115.850 115.700 0.064 0.000 2.474 54 S HA 0.086 4.629 4.470 0.123 0.000 0.235 54 S C 1.699 176.319 174.600 0.033 0.000 0.997 54 S CA 1.163 59.397 58.200 0.058 0.000 0.949 54 S CB 0.073 63.349 63.200 0.127 0.000 0.766 54 S HN 1.435 nan 8.310 nan 0.000 0.517 55 G N 1.169 109.989 108.800 0.033 0.000 2.157 55 G HA2 -0.270 3.763 3.960 0.123 0.000 0.239 55 G HA3 -0.270 3.763 3.960 0.123 0.000 0.239 55 G C 0.466 175.373 174.900 0.011 0.000 0.982 55 G CA 0.259 45.367 45.100 0.013 0.000 0.650 55 G HN 0.597 nan 8.290 nan 0.000 0.527 56 N N -0.906 117.807 118.700 0.021 0.000 2.416 56 N HA 0.223 5.037 4.740 0.123 0.000 0.177 56 N C 0.485 175.968 175.510 -0.044 0.000 1.036 56 N CA 0.522 53.544 53.050 -0.046 0.000 0.901 56 N CB 0.325 38.712 38.487 -0.166 0.000 0.976 56 N HN 0.410 nan 8.380 nan 0.000 0.444 57 L N 1.418 122.655 121.223 0.022 0.000 2.349 57 L HA 0.367 4.781 4.340 0.123 0.000 0.278 57 L C -0.632 176.268 176.870 0.050 0.000 0.996 57 L CA -1.095 53.775 54.840 0.050 0.000 0.825 57 L CB 1.426 43.562 42.059 0.130 0.000 1.243 57 L HN -0.171 nan 8.230 nan 0.000 0.412 58 V N 2.090 122.025 119.914 0.036 0.000 2.465 58 V HA 0.845 5.038 4.120 0.123 0.000 0.279 58 V C -0.076 176.042 176.094 0.041 0.000 1.045 58 V CA 0.074 62.388 62.300 0.024 0.000 0.938 58 V CB 1.060 32.889 31.823 0.010 0.000 0.986 58 V HN 0.932 nan 8.190 nan 0.000 0.467 59 T N 5.434 120.001 114.554 0.022 0.000 2.932 59 T HA 0.553 4.976 4.350 0.123 0.000 0.318 59 T C -3.098 171.570 174.700 -0.054 0.000 1.265 59 T CA -0.948 61.169 62.100 0.028 0.000 1.036 59 T CB 2.185 71.131 68.868 0.130 0.000 1.209 59 T HN 0.866 nan 8.240 nan 0.000 0.484 60 P HA 0.320 nan 4.420 nan 0.000 0.267 60 P C -1.014 176.099 177.300 -0.311 0.000 1.209 60 P CA -0.383 62.523 63.100 -0.322 0.000 0.763 60 P CB 0.453 31.774 31.700 -0.631 0.000 0.816 61 L N 6.003 127.162 121.223 -0.107 0.000 2.358 61 L HA 0.562 4.976 4.340 0.123 0.000 0.268 61 L C -1.792 175.218 176.870 0.234 0.000 1.032 61 L CA -2.048 52.820 54.840 0.047 0.000 0.805 61 L CB 0.499 42.572 42.059 0.023 0.000 1.253 61 L HN 0.336 nan 8.230 nan 0.000 0.452 62 P HA 0.241 nan 4.420 nan 0.000 0.274 62 P C -1.195 176.120 177.300 0.024 0.000 1.237 62 P CA -0.145 62.965 63.100 0.016 0.000 0.793 62 P CB 1.814 33.417 31.700 -0.162 0.000 0.977 63 V N 2.024 121.870 119.914 -0.114 0.000 3.147 63 V HA 0.447 4.640 4.120 0.123 0.000 0.306 63 V C -1.106 174.932 176.094 -0.093 0.000 1.209 63 V CA -1.063 61.220 62.300 -0.029 0.000 1.023 63 V CB 2.275 34.101 31.823 0.004 0.000 1.059 63 V HN 0.340 nan 8.190 nan 0.000 0.435 64 I N 6.079 126.615 120.570 -0.057 0.000 2.328 64 I HA 0.371 4.615 4.170 0.123 0.000 0.287 64 I C 0.129 176.257 176.117 0.019 0.000 1.012 64 I CA -0.234 61.023 61.300 -0.071 0.000 1.195 64 I CB 1.314 39.119 38.000 -0.325 0.000 1.350 64 I HN 0.483 nan 8.210 nan 0.000 0.464 65 L N 5.049 126.278 121.223 0.010 0.000 2.855 65 L HA 0.742 5.156 4.340 0.123 0.000 0.204 65 L C 0.679 177.267 176.870 -0.469 0.000 1.206 65 L CA -0.549 54.181 54.840 -0.182 0.000 0.942 65 L CB 0.350 42.279 42.059 -0.218 0.000 1.832 65 L HN 0.758 nan 8.230 nan 0.000 0.522 66 G N -0.274 108.089 108.800 -0.728 0.000 2.907 66 G HA2 -0.048 3.985 3.960 0.123 0.000 0.686 66 G HA3 -0.048 3.985 3.960 0.123 0.000 0.686 66 G C -0.446 174.424 174.900 -0.050 0.000 1.115 66 G CA -0.060 44.417 45.100 -1.039 0.000 0.760 66 G HN 1.112 nan 8.290 nan 0.000 0.620 67 H N -0.263 118.728 119.070 -0.132 0.000 3.883 67 H HA 0.212 4.840 4.556 0.121 0.000 0.263 67 H C 0.241 175.590 175.328 0.035 0.000 1.115 67 H CA 0.501 56.535 56.048 -0.024 0.000 1.193 67 H CB 0.444 30.162 29.762 -0.074 0.000 1.447 67 H HN 0.645 nan 8.280 nan 0.000 0.831 68 E N 1.789 121.812 120.200 -0.294 0.000 2.028 68 E HA 0.624 5.048 4.350 0.123 0.000 0.266 68 E C -0.897 175.684 176.600 -0.031 0.000 0.962 68 E CA -0.418 55.899 56.400 -0.139 0.000 0.784 68 E CB 0.520 30.085 29.700 -0.225 0.000 1.114 68 E HN 0.499 nan 8.360 nan 0.000 0.414 69 A N 2.895 125.722 122.820 0.011 0.000 2.567 69 A HA 0.937 5.330 4.320 0.123 0.000 0.289 69 A C -1.537 176.036 177.584 -0.019 0.000 1.177 69 A CA -0.272 51.764 52.037 -0.001 0.000 0.694 69 A CB 1.771 20.761 19.000 -0.017 0.000 1.292 69 A HN 0.601 nan 8.150 nan 0.000 0.425 70 A N -0.898 121.888 122.820 -0.056 0.000 2.517 70 A HA 0.878 5.272 4.320 0.123 0.000 0.297 70 A C -0.168 177.345 177.584 -0.117 0.000 1.050 70 A CA 0.244 52.240 52.037 -0.070 0.000 0.694 70 A CB 1.197 20.159 19.000 -0.064 0.000 1.277 70 A HN 2.499 nan 8.150 nan 0.000 0.400 71 G N 0.036 108.767 108.800 -0.115 0.000 2.731 71 G HA2 0.641 4.674 3.960 0.123 0.000 0.309 71 G HA3 0.641 4.674 3.960 0.123 0.000 0.309 71 G C -1.587 173.247 174.900 -0.111 0.000 1.273 71 G CA -0.524 44.482 45.100 -0.157 0.000 0.798 71 G HN 0.811 nan 8.290 nan 0.000 0.509 72 I N 0.478 120.976 120.570 -0.120 0.000 2.545 72 I HA 0.339 4.583 4.170 0.123 0.000 0.292 72 I C -0.141 175.943 176.117 -0.055 0.000 1.040 72 I CA -1.068 60.187 61.300 -0.075 0.000 1.068 72 I CB 2.388 40.348 38.000 -0.068 0.000 1.251 72 I HN 0.136 nan 8.210 nan 0.000 0.424 73 V N 5.805 125.703 119.914 -0.026 0.000 2.458 73 V HA -0.042 4.151 4.120 0.123 0.000 0.287 73 V C 1.342 177.446 176.094 0.017 0.000 1.009 73 V CA 0.408 62.707 62.300 -0.003 0.000 1.091 73 V CB 0.602 32.425 31.823 0.001 0.000 0.960 73 V HN 0.859 nan 8.190 nan 0.000 0.476 74 E N 3.633 123.863 120.200 0.049 0.000 2.086 74 E HA -0.013 4.411 4.350 0.123 0.000 0.190 74 E C 0.720 177.353 176.600 0.056 0.000 0.975 74 E CA 1.156 57.609 56.400 0.089 0.000 0.813 74 E CB 0.657 30.480 29.700 0.205 0.000 0.768 74 E HN 0.843 nan 8.360 nan 0.000 0.457 75 S N -0.823 114.903 115.700 0.043 0.000 2.587 75 S HA 0.488 5.032 4.470 0.123 0.000 0.269 75 S C -0.671 173.936 174.600 0.010 0.000 1.154 75 S CA -0.475 57.737 58.200 0.020 0.000 0.824 75 S CB 1.544 64.752 63.200 0.013 0.000 1.118 75 S HN 0.145 nan 8.310 nan 0.000 0.462 76 V N -0.492 119.419 119.914 -0.005 0.000 2.769 76 V HA 1.009 5.202 4.120 0.123 0.000 0.312 76 V C 0.688 176.759 176.094 -0.037 0.000 1.061 76 V CA -0.088 62.203 62.300 -0.016 0.000 0.931 76 V CB 0.995 32.808 31.823 -0.017 0.000 1.010 76 V HN 1.408 nan 8.190 nan 0.000 0.433 77 G N 2.037 110.806 108.800 -0.053 0.000 2.563 77 G HA2 0.502 4.535 3.960 0.123 0.000 0.283 77 G HA3 0.502 4.535 3.960 0.123 0.000 0.283 77 G C -0.350 174.464 174.900 -0.143 0.000 1.309 77 G CA -0.761 44.287 45.100 -0.087 0.000 1.022 77 G HN 0.937 nan 8.290 nan 0.000 0.501 78 E N -0.755 119.334 120.200 -0.184 0.000 2.360 78 E HA 0.411 4.835 4.350 0.123 0.000 0.269 78 E C 1.011 177.339 176.600 -0.454 0.000 1.022 78 E CA 0.595 56.855 56.400 -0.233 0.000 0.887 78 E CB 0.875 30.460 29.700 -0.192 0.000 0.990 78 E HN 0.954 nan 8.360 nan 0.000 0.426 79 G N 1.675 110.248 108.800 -0.377 0.000 2.258 79 G HA2 -0.297 3.736 3.960 0.123 0.000 0.233 79 G HA3 -0.297 3.736 3.960 0.123 0.000 0.233 79 G C 0.354 175.115 174.900 -0.231 0.000 1.006 79 G CA -0.061 44.740 45.100 -0.499 0.000 0.620 79 G HN 0.460 nan 8.290 nan 0.000 0.511 80 V N 2.445 122.250 119.914 -0.181 0.000 2.540 80 V HA 0.415 4.609 4.120 0.123 0.000 0.297 80 V C 1.633 177.729 176.094 0.004 0.000 1.024 80 V CA 1.735 64.024 62.300 -0.018 0.000 1.105 80 V CB 1.125 32.935 31.823 -0.023 0.000 0.938 80 V HN 0.922 nan 8.190 nan 0.000 0.482 81 T N -1.356 113.223 114.554 0.042 0.000 2.986 81 T HA -0.024 4.399 4.350 0.123 0.000 0.264 81 T C 1.309 176.023 174.700 0.024 0.000 0.964 81 T CA 0.468 62.585 62.100 0.029 0.000 0.895 81 T CB 0.165 69.057 68.868 0.040 0.000 1.163 81 T HN 0.696 nan 8.240 nan 0.000 0.517 82 T N 0.929 115.500 114.554 0.029 0.000 3.100 82 T HA 0.439 4.863 4.350 0.123 0.000 0.253 82 T C 0.636 175.342 174.700 0.011 0.000 1.118 82 T CA 0.434 62.545 62.100 0.018 0.000 1.058 82 T CB -0.394 68.486 68.868 0.020 0.000 0.953 82 T HN 0.665 nan 8.240 nan 0.000 0.515 83 V N -1.852 118.068 119.914 0.010 0.000 3.206 83 V HA 0.859 5.052 4.120 0.123 0.000 0.305 83 V C -1.666 174.429 176.094 0.002 0.000 1.257 83 V CA -1.607 60.696 62.300 0.005 0.000 1.057 83 V CB 2.337 34.163 31.823 0.005 0.000 1.075 83 V HN 0.557 nan 8.190 nan 0.000 0.443 84 K N -0.197 120.203 120.400 -0.001 0.000 2.536 84 K HA 0.725 5.119 4.320 0.123 0.000 0.269 84 K C -3.369 173.231 176.600 -0.001 0.000 0.965 84 K CA -1.949 54.337 56.287 -0.002 0.000 0.860 84 K CB 2.049 34.548 32.500 -0.003 0.000 1.423 84 K HN 0.445 nan 8.250 nan 0.000 0.438 85 P HA -0.013 nan 4.420 nan 0.000 0.265 85 P C 0.575 177.876 177.300 0.002 0.000 1.187 85 P CA 1.738 64.841 63.100 0.005 0.000 0.766 85 P CB 0.546 32.250 31.700 0.007 0.000 0.820 86 G N 1.701 110.502 108.800 0.001 0.000 2.258 86 G HA2 -0.192 3.842 3.960 0.123 0.000 0.233 86 G HA3 -0.192 3.842 3.960 0.123 0.000 0.233 86 G C -0.005 174.889 174.900 -0.010 0.000 1.006 86 G CA -0.274 44.823 45.100 -0.004 0.000 0.620 86 G HN 0.511 nan 8.290 nan 0.000 0.511 87 D N 1.626 122.020 120.400 -0.010 0.000 2.414 87 D HA 0.412 5.126 4.640 0.123 0.000 0.242 87 D C 0.732 177.020 176.300 -0.020 0.000 1.129 87 D CA 0.350 54.342 54.000 -0.013 0.000 0.885 87 D CB 0.718 41.513 40.800 -0.010 0.000 1.198 87 D HN 0.354 nan 8.370 nan 0.000 0.437 88 K N 0.758 121.144 120.400 -0.023 0.000 2.249 88 K HA 0.444 4.837 4.320 0.123 0.000 0.280 88 K C -0.256 176.327 176.600 -0.029 0.000 1.033 88 K CA -0.600 55.668 56.287 -0.031 0.000 0.946 88 K CB 1.110 33.592 32.500 -0.030 0.000 1.005 88 K HN 0.275 nan 8.250 nan 0.000 0.469 89 V N -0.057 119.836 119.914 -0.034 0.000 3.188 89 V HA 0.593 4.787 4.120 0.123 0.000 0.305 89 V C -0.895 175.183 176.094 -0.026 0.000 1.232 89 V CA -1.130 61.155 62.300 -0.025 0.000 1.043 89 V CB 1.819 33.632 31.823 -0.017 0.000 1.068 89 V HN 0.621 nan 8.190 nan 0.000 0.439 90 I N 3.335 123.899 120.570 -0.010 0.000 2.447 90 I HA 0.500 4.744 4.170 0.123 0.000 0.287 90 I C -2.558 173.582 176.117 0.038 0.000 1.023 90 I CA -1.998 59.307 61.300 0.009 0.000 1.083 90 I CB 2.966 40.973 38.000 0.012 0.000 1.245 90 I HN 0.552 nan 8.210 nan 0.000 0.434 91 P HA 0.266 nan 4.420 nan 0.000 0.275 91 P C -1.216 176.170 177.300 0.143 0.000 1.228 91 P CA -0.286 62.862 63.100 0.081 0.000 0.786 91 P CB 1.136 32.882 31.700 0.076 0.000 0.927 92 L N 3.555 124.866 121.223 0.146 0.000 2.305 92 L HA 0.379 4.793 4.340 0.123 0.000 0.284 92 L C 1.647 178.604 176.870 0.145 0.000 1.013 92 L CA -0.823 54.147 54.840 0.217 0.000 0.819 92 L CB 0.792 42.949 42.059 0.163 0.000 1.227 92 L HN 0.346 nan 8.230 nan 0.000 0.417 93 F N -0.040 119.928 119.950 0.031 0.000 2.494 93 F HA 0.062 4.663 4.527 0.122 0.000 0.298 93 F C 0.526 176.265 175.800 -0.101 0.000 1.106 93 F CA 0.127 58.051 58.000 -0.126 0.000 1.452 93 F CB -0.347 38.499 39.000 -0.257 0.000 1.085 93 F HN 0.335 nan 8.300 nan 0.000 0.569 94 T N 3.865 118.230 114.554 -0.316 0.000 2.881 94 T HA 0.335 4.759 4.350 0.123 0.000 0.291 94 T C -2.615 172.062 174.700 -0.039 0.000 0.990 94 T CA -1.393 60.610 62.100 -0.162 0.000 0.976 94 T CB 2.461 71.214 68.868 -0.192 0.000 0.970 94 T HN -0.137 nan 8.240 nan 0.000 0.438 95 P HA 0.224 nan 4.420 nan 0.000 0.277 95 P C -0.871 176.403 177.300 -0.042 0.000 1.271 95 P CA -0.522 62.557 63.100 -0.035 0.000 0.795 95 P CB 1.016 32.688 31.700 -0.048 0.000 1.101 96 Q N 0.034 119.811 119.800 -0.039 0.000 3.244 96 Q HA 0.209 4.622 4.340 0.123 0.000 0.249 96 Q C 0.998 176.972 176.000 -0.044 0.000 0.951 96 Q CA -0.410 55.369 55.803 -0.041 0.000 0.740 96 Q CB -0.258 28.458 28.738 -0.037 0.000 1.334 96 Q HN 0.590 nan 8.270 nan 0.000 0.448 97 C N 0.246 119.513 119.300 -0.055 0.000 2.410 97 C HA 0.126 4.660 4.460 0.123 0.000 0.281 97 C C 1.714 176.670 174.990 -0.056 0.000 1.318 97 C CA 0.965 59.946 59.018 -0.062 0.000 1.776 97 C CB -1.286 26.409 27.740 -0.074 0.000 1.942 97 C HN 1.006 nan 8.230 nan 0.000 0.508 98 G N 0.503 109.275 108.800 -0.046 0.000 2.175 98 G HA2 -0.327 3.707 3.960 0.123 0.000 0.265 98 G HA3 -0.327 3.707 3.960 0.123 0.000 0.265 98 G C 0.710 175.587 174.900 -0.038 0.000 0.979 98 G CA 0.984 46.061 45.100 -0.037 0.000 0.663 98 G HN 0.704 nan 8.290 nan 0.000 0.533 99 K N -0.940 119.432 120.400 -0.046 0.000 2.491 99 K HA 0.286 4.680 4.320 0.123 0.000 0.211 99 K C 1.516 178.093 176.600 -0.039 0.000 1.210 99 K CA 0.332 56.593 56.287 -0.043 0.000 1.003 99 K CB 0.498 32.965 32.500 -0.055 0.000 1.009 99 K HN 0.669 nan 8.250 nan 0.000 0.577 100 C N -0.027 119.248 119.300 -0.042 0.000 2.403 100 C HA 0.379 4.912 4.460 0.123 0.000 0.361 100 C C 1.920 176.894 174.990 -0.027 0.000 1.274 100 C CA -0.869 58.126 59.018 -0.038 0.000 2.433 100 C CB 1.413 29.122 27.740 -0.051 0.000 2.323 100 C HN 0.507 nan 8.230 nan 0.000 0.614 101 R N 0.539 121.027 120.500 -0.021 0.000 2.103 101 R HA -0.104 4.310 4.340 0.123 0.000 0.242 101 R C 1.706 178.003 176.300 -0.005 0.000 1.142 101 R CA 2.461 58.555 56.100 -0.010 0.000 0.960 101 R CB -0.470 29.827 30.300 -0.005 0.000 0.858 101 R HN 0.786 nan 8.270 nan 0.000 0.439 102 V N 0.077 119.988 119.914 -0.005 0.000 2.358 102 V HA -0.296 3.897 4.120 0.123 0.000 0.246 102 V C 2.540 178.635 176.094 0.002 0.000 1.047 102 V CA 1.762 64.067 62.300 0.007 0.000 1.035 102 V CB -0.483 31.348 31.823 0.014 0.000 0.658 102 V HN 0.540 nan 8.190 nan 0.000 0.452 103 C N -0.543 118.749 119.300 -0.013 0.000 2.435 103 C HA -0.094 4.440 4.460 0.123 0.000 0.279 103 C C 2.806 177.791 174.990 -0.009 0.000 1.321 103 C CA 0.865 59.874 59.018 -0.014 0.000 1.752 103 C CB -0.775 26.948 27.740 -0.027 0.000 1.959 103 C HN 0.482 nan 8.230 nan 0.000 0.500 104 K N 1.257 121.652 120.400 -0.010 0.000 2.062 104 K HA -0.002 4.391 4.320 0.123 0.000 0.205 104 K C 0.921 177.520 176.600 -0.001 0.000 1.051 104 K CA 0.468 56.751 56.287 -0.007 0.000 0.941 104 K CB -0.313 32.182 32.500 -0.008 0.000 0.719 104 K HN 0.337 nan 8.250 nan 0.000 0.440 105 N N 1.545 120.245 118.700 0.002 0.000 2.429 105 N HA -0.033 4.780 4.740 0.123 0.000 0.271 105 N C -1.955 173.559 175.510 0.007 0.000 1.272 105 N CA -1.079 51.974 53.050 0.005 0.000 0.921 105 N CB 0.995 39.488 38.487 0.009 0.000 1.128 105 N HN 0.035 nan 8.380 nan 0.000 0.481 106 P HA -0.103 nan 4.420 nan 0.000 0.223 106 P C 0.153 177.457 177.300 0.006 0.000 1.144 106 P CA 1.127 64.231 63.100 0.007 0.000 0.783 106 P CB 0.577 32.281 31.700 0.006 0.000 0.771 107 E N -0.175 120.028 120.200 0.005 0.000 2.460 107 E HA 0.078 4.502 4.350 0.123 0.000 0.200 107 E C 0.862 177.464 176.600 0.003 0.000 1.011 107 E CA 0.324 56.724 56.400 0.000 0.000 0.912 107 E CB 0.312 30.012 29.700 -0.000 0.000 0.953 107 E HN 0.355 nan 8.360 nan 0.000 0.494 108 S N 1.330 117.039 115.700 0.015 0.000 2.568 108 S HA 0.448 4.992 4.470 0.123 0.000 0.302 108 S C 0.509 175.135 174.600 0.043 0.000 1.082 108 S CA -0.809 57.410 58.200 0.032 0.000 1.009 108 S CB 1.546 64.773 63.200 0.044 0.000 1.069 108 S HN 0.069 nan 8.310 nan 0.000 0.500 109 N N -0.165 118.578 118.700 0.073 0.000 2.168 109 N HA -0.033 4.781 4.740 0.123 0.000 0.216 109 N C -0.372 175.212 175.510 0.124 0.000 1.259 109 N CA -0.190 52.907 53.050 0.077 0.000 0.902 109 N CB -0.465 38.066 38.487 0.073 0.000 1.079 109 N HN 0.654 nan 8.380 nan 0.000 0.507 110 Y N 2.949 123.253 120.300 0.007 0.000 2.619 110 Y HA 0.203 4.826 4.550 0.122 0.000 0.339 110 Y C 0.469 176.367 175.900 -0.003 0.000 1.224 110 Y CA -1.307 56.797 58.100 0.007 0.000 1.946 110 Y CB -1.140 37.325 38.460 0.008 0.000 1.957 110 Y HN 0.228 nan 8.280 nan 0.000 0.421 111 C N 5.097 124.311 119.300 -0.143 0.000 2.550 111 C HA -0.058 4.475 4.460 0.123 0.000 0.406 111 C C 1.962 176.757 174.990 -0.325 0.000 1.366 111 C CA -0.234 58.674 59.018 -0.183 0.000 1.712 111 C CB -0.716 26.952 27.740 -0.121 0.000 2.613 111 C HN 0.942 nan 8.230 nan 0.000 0.608 112 L N 4.267 125.358 121.223 -0.220 0.000 2.456 112 L HA -0.044 4.369 4.340 0.123 0.000 0.224 112 L C 2.023 178.783 176.870 -0.183 0.000 1.148 112 L CA 1.029 55.743 54.840 -0.210 0.000 0.825 112 L CB -0.570 41.419 42.059 -0.117 0.000 0.937 112 L HN 0.686 nan 8.230 nan 0.000 0.450 113 K N 1.012 121.315 120.400 -0.162 0.000 2.476 113 K HA 0.067 4.460 4.320 0.123 0.000 0.196 113 K C 0.222 176.743 176.600 -0.132 0.000 1.025 113 K CA -0.094 56.120 56.287 -0.123 0.000 1.138 113 K CB -0.760 31.683 32.500 -0.096 0.000 0.860 113 K HN 0.526 nan 8.250 nan 0.000 0.515 114 N N 0.092 118.672 118.700 -0.200 0.000 2.354 114 N HA -0.032 4.782 4.740 0.123 0.000 0.246 114 N C -0.131 175.317 175.510 -0.104 0.000 1.285 114 N CA -0.196 52.750 53.050 -0.173 0.000 0.925 114 N CB 0.560 38.869 38.487 -0.297 0.000 1.174 114 N HN -0.223 nan 8.380 nan 0.000 0.478 115 D N -0.951 119.414 120.400 -0.059 0.000 2.696 115 D HA 0.162 4.876 4.640 0.123 0.000 0.269 115 D C 0.055 176.351 176.300 -0.006 0.000 1.319 115 D CA -0.276 53.708 54.000 -0.028 0.000 0.826 115 D CB 0.018 40.805 40.800 -0.022 0.000 1.086 115 D HN 0.516 nan 8.370 nan 0.000 0.481 116 L N -0.859 120.383 121.223 0.031 0.000 2.362 116 L HA 0.448 4.861 4.340 0.123 0.000 0.204 116 L C 2.073 179.009 176.870 0.110 0.000 1.060 116 L CA 1.325 56.214 54.840 0.082 0.000 0.827 116 L CB -0.519 41.643 42.059 0.171 0.000 1.027 116 L HN 0.116 nan 8.230 nan 0.000 0.474 117 G N 0.336 109.225 108.800 0.148 0.000 2.586 117 G HA2 -0.300 3.733 3.960 0.123 0.000 0.218 117 G HA3 -0.300 3.733 3.960 0.123 0.000 0.218 117 G C 0.174 175.115 174.900 0.069 0.000 1.216 117 G CA 1.111 46.292 45.100 0.135 0.000 0.786 117 G HN 0.528 nan 8.290 nan 0.000 0.583 118 N N 0.484 119.211 118.700 0.045 0.000 2.640 118 N HA 0.393 5.206 4.740 0.123 0.000 0.262 118 N C -3.118 172.407 175.510 0.026 0.000 1.174 118 N CA -0.957 52.112 53.050 0.031 0.000 0.791 118 N CB 2.662 41.162 38.487 0.022 0.000 1.279 118 N HN 0.011 nan 8.380 nan 0.000 0.535 119 P HA 0.066 nan 4.420 nan 0.000 0.261 119 P C 0.215 177.531 177.300 0.026 0.000 1.203 119 P CA 0.057 63.178 63.100 0.036 0.000 0.767 119 P CB 0.840 32.575 31.700 0.058 0.000 0.785 120 R N 2.684 123.205 120.500 0.035 0.000 2.223 120 R HA 0.148 4.561 4.340 0.123 0.000 0.198 120 R C 1.253 177.604 176.300 0.085 0.000 0.984 120 R CA 0.589 56.717 56.100 0.045 0.000 1.018 120 R CB -0.081 30.243 30.300 0.040 0.000 0.945 120 R HN 0.758 nan 8.270 nan 0.000 0.479 121 G N 2.099 110.963 108.800 0.106 0.000 2.198 121 G HA2 -0.288 3.746 3.960 0.123 0.000 0.257 121 G HA3 -0.288 3.746 3.960 0.123 0.000 0.257 121 G C 0.185 175.259 174.900 0.290 0.000 1.042 121 G CA 0.740 45.965 45.100 0.208 0.000 0.791 121 G HN 0.479 nan 8.290 nan 0.000 0.502 122 T N -3.222 111.409 114.554 0.129 0.000 2.693 122 T HA 0.813 5.236 4.350 0.123 0.000 0.278 122 T C 0.632 175.213 174.700 -0.199 0.000 0.994 122 T CA -0.896 61.182 62.100 -0.037 0.000 1.033 122 T CB 2.038 70.892 68.868 -0.023 0.000 1.342 122 T HN 0.357 nan 8.240 nan 0.000 0.538 123 L N 0.256 121.277 121.223 -0.336 0.000 2.657 123 L HA 0.393 4.807 4.340 0.123 0.000 0.240 123 L C 2.145 178.939 176.870 -0.128 0.000 1.151 123 L CA -0.820 53.861 54.840 -0.264 0.000 0.831 123 L CB 0.404 42.284 42.059 -0.297 0.000 1.539 123 L HN 0.816 nan 8.230 nan 0.000 0.511 124 Q N -0.028 119.719 119.800 -0.089 0.000 2.224 124 Q HA -0.178 4.236 4.340 0.123 0.000 0.203 124 Q C 1.035 177.004 176.000 -0.052 0.000 0.970 124 Q CA 1.321 57.087 55.803 -0.062 0.000 0.865 124 Q CB 0.032 28.738 28.738 -0.053 0.000 0.922 124 Q HN 0.620 nan 8.270 nan 0.000 0.445 125 D N -1.407 118.962 120.400 -0.053 0.000 2.355 125 D HA -0.008 4.705 4.640 0.123 0.000 0.218 125 D C 1.046 177.324 176.300 -0.036 0.000 1.004 125 D CA 0.965 54.943 54.000 -0.037 0.000 0.880 125 D CB 0.130 40.915 40.800 -0.025 0.000 0.911 125 D HN 0.252 nan 8.370 nan 0.000 0.528 126 G N -0.131 108.640 108.800 -0.048 0.000 2.144 126 G HA2 -0.199 3.834 3.960 0.123 0.000 0.218 126 G HA3 -0.199 3.834 3.960 0.123 0.000 0.218 126 G C 0.341 175.224 174.900 -0.029 0.000 0.988 126 G CA 0.419 45.502 45.100 -0.029 0.000 0.659 126 G HN 0.808 nan 8.290 nan 0.000 0.522 127 T N -2.622 111.894 114.554 -0.063 0.000 2.858 127 T HA 0.847 5.271 4.350 0.123 0.000 0.285 127 T C -0.080 174.550 174.700 -0.118 0.000 1.052 127 T CA -0.852 61.213 62.100 -0.058 0.000 1.009 127 T CB 2.418 71.259 68.868 -0.045 0.000 1.241 127 T HN 0.417 nan 8.240 nan 0.000 0.542 128 R N -0.718 119.753 120.500 -0.049 0.000 2.873 128 R HA 0.654 5.067 4.340 0.123 0.000 0.264 128 R C 0.558 176.885 176.300 0.046 0.000 1.026 128 R CA -1.120 55.006 56.100 0.044 0.000 1.002 128 R CB 1.239 31.637 30.300 0.164 0.000 1.174 128 R HN 0.457 nan 8.270 nan 0.000 0.488 129 R N 0.651 121.208 120.500 0.094 0.000 2.549 129 R HA 0.226 4.640 4.340 0.123 0.000 0.344 129 R C -0.760 175.386 176.300 -0.257 0.000 0.979 129 R CA 0.056 56.051 56.100 -0.176 0.000 1.140 129 R CB 0.645 30.770 30.300 -0.291 0.000 1.377 129 R HN 0.302 nan 8.270 nan 0.000 0.541 130 F N 0.459 120.457 119.950 0.080 0.000 2.495 130 F HA 0.487 5.083 4.527 0.114 0.000 0.327 130 F C 0.479 176.287 175.800 0.014 0.000 1.103 130 F CA -0.692 57.311 58.000 0.005 0.000 0.949 130 F CB 2.036 40.988 39.000 -0.080 0.000 1.142 130 F HN -0.340 nan 8.300 nan 0.000 0.457 131 T N 1.531 116.221 114.554 0.226 0.000 2.893 131 T HA 0.469 4.893 4.350 0.123 0.000 0.293 131 T C -1.599 173.188 174.700 0.145 0.000 1.027 131 T CA -0.630 61.558 62.100 0.147 0.000 0.988 131 T CB 1.733 70.666 68.868 0.109 0.000 1.043 131 T HN 0.760 nan 8.240 nan 0.000 0.461 132 C N 4.489 123.884 119.300 0.158 0.000 2.571 132 C HA 0.556 5.089 4.460 0.123 0.000 0.343 132 C C 0.311 175.437 174.990 0.226 0.000 1.082 132 C CA -0.503 58.635 59.018 0.200 0.000 1.339 132 C CB -1.129 26.758 27.740 0.246 0.000 1.893 132 C HN 1.084 nan 8.230 nan 0.000 0.445 133 R N 4.289 124.881 120.500 0.153 0.000 3.267 133 R HA -0.178 4.236 4.340 0.123 0.000 0.254 133 R C 1.252 177.609 176.300 0.096 0.000 0.993 133 R CA 0.981 57.147 56.100 0.109 0.000 0.670 133 R CB -1.856 28.502 30.300 0.097 0.000 1.125 133 R HN 1.917 nan 8.270 nan 0.000 0.434 134 G N -0.276 108.577 108.800 0.089 0.000 2.550 134 G HA2 -0.426 3.608 3.960 0.123 0.000 0.233 134 G HA3 -0.426 3.608 3.960 0.123 0.000 0.233 134 G C 0.225 175.177 174.900 0.087 0.000 1.170 134 G CA 0.750 45.894 45.100 0.074 0.000 0.693 134 G HN 0.377 nan 8.290 nan 0.000 0.512 135 K N 3.064 123.536 120.400 0.120 0.000 2.416 135 K HA 0.356 4.750 4.320 0.123 0.000 0.283 135 K C -2.093 174.577 176.600 0.117 0.000 1.037 135 K CA -0.795 55.574 56.287 0.136 0.000 0.995 135 K CB 0.949 33.586 32.500 0.228 0.000 0.938 135 K HN 0.280 nan 8.250 nan 0.000 0.475 136 P HA 0.115 nan 4.420 nan 0.000 0.275 136 P C -0.556 176.733 177.300 -0.018 0.000 1.227 136 P CA -0.088 63.032 63.100 0.033 0.000 0.781 136 P CB 0.813 32.509 31.700 -0.006 0.000 0.906 137 I N 2.702 123.288 120.570 0.028 0.000 2.493 137 I HA 0.299 4.543 4.170 0.123 0.000 0.298 137 I C 0.904 177.059 176.117 0.063 0.000 0.998 137 I CA -0.866 60.430 61.300 -0.008 0.000 1.137 137 I CB 0.734 38.728 38.000 -0.011 0.000 1.310 137 I HN 0.431 nan 8.210 nan 0.000 0.445 138 H N 3.900 123.063 119.070 0.154 0.000 2.551 138 H HA 0.290 4.923 4.556 0.128 0.000 0.358 138 H C 0.106 175.610 175.328 0.293 0.000 1.151 138 H CA 0.007 56.198 56.048 0.238 0.000 1.374 138 H CB 0.722 30.580 29.762 0.160 0.000 1.473 138 H HN 0.420 nan 8.280 nan 0.000 0.574 139 H N 0.742 120.040 119.070 0.380 0.000 2.505 139 H HA 0.177 4.810 4.556 0.128 0.000 0.358 139 H C -0.873 174.667 175.328 0.353 0.000 1.304 139 H CA -0.314 55.955 56.048 0.368 0.000 1.393 139 H CB 1.300 31.215 29.762 0.256 0.000 1.591 139 H HN 0.376 nan 8.280 nan 0.000 0.595 140 F N 1.327 121.419 119.950 0.237 0.000 2.579 140 F HA 0.186 4.787 4.527 0.123 0.000 0.325 140 F C -0.034 175.822 175.800 0.093 0.000 1.162 140 F CA -0.879 57.188 58.000 0.112 0.000 0.946 140 F CB 0.163 39.190 39.000 0.044 0.000 1.211 140 F HN 0.565 nan 8.300 nan 0.000 0.447 141 L N 5.863 126.890 121.223 -0.328 0.000 4.137 141 L HA -0.296 4.118 4.340 0.123 0.000 0.421 141 L C 1.222 178.046 176.870 -0.076 0.000 1.162 141 L CA 0.956 55.591 54.840 -0.342 0.000 0.978 141 L CB -1.906 39.744 42.059 -0.682 0.000 1.957 141 L HN 1.228 nan 8.230 nan 0.000 0.978 142 G N -0.840 107.987 108.800 0.045 0.000 2.168 142 G HA2 -0.399 3.635 3.960 0.123 0.000 0.257 142 G HA3 -0.399 3.635 3.960 0.123 0.000 0.257 142 G C 0.717 175.707 174.900 0.151 0.000 0.997 142 G CA 1.468 46.625 45.100 0.096 0.000 0.708 142 G HN 0.704 nan 8.290 nan 0.000 0.520 143 T N -4.450 110.204 114.554 0.167 0.000 3.098 143 T HA 0.414 4.838 4.350 0.123 0.000 0.246 143 T C 1.283 176.115 174.700 0.220 0.000 0.983 143 T CA 1.155 63.359 62.100 0.174 0.000 1.094 143 T CB 0.051 69.005 68.868 0.144 0.000 1.035 143 T HN 1.304 nan 8.240 nan 0.000 0.456 144 S N 2.383 118.227 115.700 0.239 0.000 3.255 144 S HA -0.143 4.401 4.470 0.123 0.000 0.358 144 S C 0.977 175.640 174.600 0.105 0.000 0.915 144 S CA 0.761 59.078 58.200 0.195 0.000 1.335 144 S CB -1.746 61.609 63.200 0.259 0.000 0.938 144 S HN 1.019 nan 8.310 nan 0.000 0.550 145 T N -2.478 112.090 114.554 0.024 0.000 3.107 145 T HA 0.207 4.631 4.350 0.123 0.000 0.249 145 T C 0.471 175.261 174.700 0.150 0.000 1.096 145 T CA -0.071 62.040 62.100 0.018 0.000 1.012 145 T CB -0.171 68.696 68.868 -0.001 0.000 0.977 145 T HN 0.354 nan 8.240 nan 0.000 0.527 146 F N 3.161 123.193 119.950 0.137 0.000 2.783 146 F HA 0.623 5.219 4.527 0.116 0.000 0.338 146 F C 0.889 176.801 175.800 0.186 0.000 1.178 146 F CA -1.409 56.740 58.000 0.248 0.000 1.343 146 F CB -1.317 37.791 39.000 0.179 0.000 1.496 146 F HN 0.201 nan 8.300 nan 0.000 0.583 147 S N -0.724 115.074 115.700 0.164 0.000 2.579 147 S HA 0.317 4.860 4.470 0.123 0.000 0.272 147 S C 0.642 175.194 174.600 -0.080 0.000 1.141 147 S CA -0.512 57.706 58.200 0.031 0.000 0.843 147 S CB 1.591 64.757 63.200 -0.057 0.000 1.122 147 S HN 0.336 nan 8.310 nan 0.000 0.468 148 Q N 0.363 120.161 119.800 -0.004 0.000 2.167 148 Q HA 0.089 4.502 4.340 0.123 0.000 0.202 148 Q C -0.745 175.074 176.000 -0.303 0.000 0.970 148 Q CA 1.299 57.052 55.803 -0.083 0.000 0.855 148 Q CB 0.118 28.958 28.738 0.170 0.000 0.911 148 Q HN 0.648 nan 8.270 nan 0.000 0.438 149 Y N -1.793 118.485 120.300 -0.037 0.000 2.524 149 Y HA 0.451 5.073 4.550 0.121 0.000 0.347 149 Y C -0.229 175.744 175.900 0.121 0.000 1.005 149 Y CA -0.722 57.383 58.100 0.008 0.000 1.025 149 Y CB 2.561 41.050 38.460 0.048 0.000 1.275 149 Y HN -0.334 nan 8.280 nan 0.000 0.460 150 T N 1.357 116.070 114.554 0.264 0.000 2.843 150 T HA 0.740 5.163 4.350 0.123 0.000 0.302 150 T C -1.983 172.832 174.700 0.191 0.000 1.232 150 T CA -0.523 61.777 62.100 0.332 0.000 1.009 150 T CB 1.225 70.258 68.868 0.274 0.000 1.254 150 T HN 0.342 nan 8.240 nan 0.000 0.504 151 V N 3.385 123.375 119.914 0.127 0.000 2.604 151 V HA 0.825 5.018 4.120 0.123 0.000 0.305 151 V C -0.064 176.088 176.094 0.097 0.000 1.043 151 V CA -0.561 61.779 62.300 0.066 0.000 0.888 151 V CB 1.447 33.262 31.823 -0.013 0.000 0.995 151 V HN 0.856 nan 8.190 nan 0.000 0.429 152 V N 0.797 120.753 119.914 0.070 0.000 3.102 152 V HA 0.718 4.912 4.120 0.123 0.000 0.312 152 V C -0.676 175.441 176.094 0.039 0.000 1.135 152 V CA -0.989 61.352 62.300 0.068 0.000 1.022 152 V CB 2.168 34.035 31.823 0.075 0.000 1.056 152 V HN 0.755 nan 8.190 nan 0.000 0.436 153 D N 1.066 121.482 120.400 0.027 0.000 2.362 153 D HA 0.198 4.911 4.640 0.123 0.000 0.242 153 D C 1.030 177.353 176.300 0.039 0.000 1.132 153 D CA 0.350 54.367 54.000 0.028 0.000 0.907 153 D CB 1.233 42.036 40.800 0.006 0.000 1.195 153 D HN 0.883 nan 8.370 nan 0.000 0.429 154 E N 1.070 121.306 120.200 0.061 0.000 2.110 154 E HA -0.240 4.184 4.350 0.123 0.000 0.193 154 E C 1.110 177.730 176.600 0.032 0.000 0.988 154 E CA 0.971 57.407 56.400 0.061 0.000 0.804 154 E CB 0.064 29.832 29.700 0.113 0.000 0.745 154 E HN 0.502 nan 8.360 nan 0.000 0.458 155 N N -0.069 118.638 118.700 0.013 0.000 2.521 155 N HA -0.039 4.775 4.740 0.123 0.000 0.188 155 N C 0.569 176.076 175.510 -0.005 0.000 1.146 155 N CA 0.876 53.921 53.050 -0.008 0.000 0.893 155 N CB 0.380 38.847 38.487 -0.033 0.000 0.975 155 N HN 0.095 nan 8.380 nan 0.000 0.451 156 A N -0.615 122.210 122.820 0.009 0.000 2.564 156 A HA 0.439 4.833 4.320 0.123 0.000 0.279 156 A C -0.167 177.437 177.584 0.035 0.000 1.232 156 A CA -0.412 51.638 52.037 0.021 0.000 0.950 156 A CB 0.258 19.274 19.000 0.026 0.000 1.138 156 A HN 0.156 nan 8.150 nan 0.000 0.526 157 V N 0.170 120.099 119.914 0.024 0.000 2.588 157 V HA 0.790 4.984 4.120 0.123 0.000 0.304 157 V C -0.740 175.360 176.094 0.009 0.000 1.042 157 V CA -0.266 62.049 62.300 0.024 0.000 0.877 157 V CB 1.590 33.427 31.823 0.024 0.000 0.996 157 V HN 0.635 nan 8.190 nan 0.000 0.425 158 A N 6.027 128.848 122.820 0.003 0.000 2.331 158 A HA 0.669 5.062 4.320 0.123 0.000 0.320 158 A C -0.395 177.181 177.584 -0.014 0.000 1.138 158 A CA -0.761 51.269 52.037 -0.013 0.000 0.790 158 A CB 1.078 20.060 19.000 -0.030 0.000 1.206 158 A HN 0.897 nan 8.150 nan 0.000 0.470 159 K N 3.367 123.759 120.400 -0.014 0.000 2.322 159 K HA 0.487 4.880 4.320 0.123 0.000 0.283 159 K C -0.332 176.257 176.600 -0.019 0.000 1.042 159 K CA -0.179 56.100 56.287 -0.014 0.000 0.958 159 K CB 0.223 32.717 32.500 -0.010 0.000 0.984 159 K HN 0.724 nan 8.250 nan 0.000 0.473 160 I N -0.681 119.877 120.570 -0.020 0.000 3.237 160 I HA 0.355 4.598 4.170 0.123 0.000 0.308 160 I C -0.082 176.025 176.117 -0.016 0.000 1.093 160 I CA -1.120 60.167 61.300 -0.021 0.000 1.001 160 I CB 1.253 39.236 38.000 -0.029 0.000 1.245 160 I HN 0.528 nan 8.210 nan 0.000 0.485 161 D N 1.610 122.003 120.400 -0.012 0.000 2.520 161 D HA 0.004 4.718 4.640 0.123 0.000 0.243 161 D C 1.194 177.489 176.300 -0.009 0.000 1.160 161 D CA 0.610 54.606 54.000 -0.007 0.000 0.877 161 D CB 1.576 42.376 40.800 0.001 0.000 1.150 161 D HN 0.747 nan 8.370 nan 0.000 0.494 162 A N 3.913 126.728 122.820 -0.010 0.000 2.084 162 A HA -0.137 4.256 4.320 0.123 0.000 0.221 162 A C 1.813 179.391 177.584 -0.009 0.000 1.161 162 A CA 1.887 53.918 52.037 -0.010 0.000 0.653 162 A CB -0.063 18.931 19.000 -0.009 0.000 0.802 162 A HN 0.627 nan 8.150 nan 0.000 0.457 163 A N -0.636 122.181 122.820 -0.006 0.000 2.387 163 A HA 0.461 4.854 4.320 0.123 0.000 0.234 163 A C 0.860 178.449 177.584 0.008 0.000 1.253 163 A CA 0.142 52.178 52.037 -0.002 0.000 0.894 163 A CB -0.193 18.804 19.000 -0.005 0.000 0.963 163 A HN 0.271 nan 8.150 nan 0.000 0.508 164 S N 3.033 118.738 115.700 0.008 0.000 2.533 164 S HA 0.289 4.833 4.470 0.123 0.000 0.282 164 S C -2.482 172.121 174.600 0.005 0.000 1.304 164 S CA -0.496 57.716 58.200 0.019 0.000 1.063 164 S CB 0.330 63.524 63.200 -0.009 0.000 0.881 164 S HN 0.391 nan 8.310 nan 0.000 0.493 165 P HA 0.174 nan 4.420 nan 0.000 0.277 165 P C 0.446 177.717 177.300 -0.047 0.000 1.354 165 P CA -0.256 62.848 63.100 0.007 0.000 0.891 165 P CB 0.329 32.062 31.700 0.055 0.000 1.058 166 L N 2.411 123.607 121.223 -0.044 0.000 2.261 166 L HA -0.206 4.207 4.340 0.123 0.000 0.216 166 L C 1.573 178.410 176.870 -0.056 0.000 1.114 166 L CA 1.618 56.423 54.840 -0.059 0.000 0.777 166 L CB -0.815 41.214 42.059 -0.050 0.000 0.910 166 L HN 0.276 nan 8.230 nan 0.000 0.440 167 E N -0.319 119.859 120.200 -0.037 0.000 2.481 167 E HA -0.058 4.366 4.350 0.123 0.000 0.195 167 E C 1.629 178.199 176.600 -0.049 0.000 1.047 167 E CA 0.463 56.851 56.400 -0.021 0.000 0.867 167 E CB 0.061 29.762 29.700 0.001 0.000 0.858 167 E HN 0.415 nan 8.360 nan 0.000 0.513 168 K N -0.016 120.321 120.400 -0.104 0.000 2.312 168 K HA 0.091 4.484 4.320 0.123 0.000 0.206 168 K C 1.863 178.268 176.600 -0.325 0.000 1.121 168 K CA 0.950 57.126 56.287 -0.185 0.000 0.923 168 K CB 0.157 32.553 32.500 -0.173 0.000 1.162 168 K HN 0.137 nan 8.250 nan 0.000 0.478 169 V N 1.051 120.723 119.914 -0.403 0.000 3.383 169 V HA -0.167 4.027 4.120 0.123 0.000 0.272 169 V C 2.284 178.265 176.094 -0.189 0.000 1.181 169 V CA 1.181 63.240 62.300 -0.402 0.000 1.171 169 V CB -2.000 29.602 31.823 -0.367 0.000 0.800 169 V HN 0.409 nan 8.190 nan 0.000 0.515 170 C N -0.898 118.327 119.300 -0.125 0.000 2.432 170 C HA 0.062 4.595 4.460 0.123 0.000 0.280 170 C C 2.424 177.401 174.990 -0.021 0.000 1.353 170 C CA 0.174 59.160 59.018 -0.053 0.000 1.766 170 C CB -1.639 26.084 27.740 -0.027 0.000 1.924 170 C HN 0.550 nan 8.230 nan 0.000 0.509 171 L N 0.836 122.035 121.223 -0.039 0.000 2.191 171 L HA -0.065 4.349 4.340 0.123 0.000 0.212 171 L C 2.682 179.615 176.870 0.105 0.000 1.103 171 L CA 1.568 56.423 54.840 0.025 0.000 0.769 171 L CB -0.597 41.470 42.059 0.014 0.000 0.908 171 L HN 0.367 nan 8.230 nan 0.000 0.438 172 I N -0.006 120.594 120.570 0.050 0.000 2.614 172 I HA -0.155 4.089 4.170 0.123 0.000 0.258 172 I C 2.447 178.665 176.117 0.170 0.000 1.189 172 I CA 0.959 62.332 61.300 0.121 0.000 1.462 172 I CB -0.524 37.480 38.000 0.007 0.000 1.092 172 I HN 0.243 nan 8.210 nan 0.000 0.442 173 G N -0.701 108.190 108.800 0.151 0.000 2.509 173 G HA2 -0.211 3.823 3.960 0.123 0.000 0.218 173 G HA3 -0.211 3.823 3.960 0.123 0.000 0.218 173 G C 1.253 176.414 174.900 0.434 0.000 1.124 173 G CA 1.022 46.268 45.100 0.242 0.000 0.776 173 G HN 0.520 nan 8.290 nan 0.000 0.547 174 C N -2.815 116.700 119.300 0.358 0.000 3.291 174 C HA 0.420 4.954 4.460 0.123 0.000 0.230 174 C C 2.872 178.038 174.990 0.294 0.000 2.506 174 C CA 1.500 60.753 59.018 0.392 0.000 1.173 174 C CB -0.577 27.251 27.740 0.146 0.000 1.387 174 C HN 0.397 nan 8.230 nan 0.000 0.680 175 G N 0.835 109.730 108.800 0.159 0.000 2.599 175 G HA2 -0.296 3.738 3.960 0.123 0.000 0.219 175 G HA3 -0.296 3.738 3.960 0.123 0.000 0.219 175 G C 1.329 176.338 174.900 0.181 0.000 1.193 175 G CA 1.803 46.987 45.100 0.139 0.000 0.778 175 G HN 0.635 nan 8.290 nan 0.000 0.589 176 F N 1.936 121.930 119.950 0.072 0.000 2.084 176 F HA -0.046 4.554 4.527 0.122 0.000 0.296 176 F C 3.042 178.905 175.800 0.104 0.000 1.111 176 F CA 1.866 59.886 58.000 0.033 0.000 1.224 176 F CB -0.482 38.478 39.000 -0.067 0.000 0.991 176 F HN 0.168 nan 8.300 nan 0.000 0.471 177 S N -0.217 115.571 115.700 0.147 0.000 2.365 177 S HA -0.241 4.303 4.470 0.123 0.000 0.225 177 S C 1.957 176.764 174.600 0.346 0.000 1.039 177 S CA 1.967 60.287 58.200 0.200 0.000 1.033 177 S CB -0.870 62.489 63.200 0.265 0.000 0.887 177 S HN 0.513 nan 8.310 nan 0.000 0.447 178 T N 1.512 116.265 114.554 0.333 0.000 2.643 178 T HA -0.055 4.369 4.350 0.123 0.000 0.264 178 T C 2.091 176.856 174.700 0.109 0.000 1.045 178 T CA 1.407 63.675 62.100 0.280 0.000 1.155 178 T CB -1.049 67.980 68.868 0.269 0.000 0.863 178 T HN 0.541 nan 8.240 nan 0.000 0.420 179 G N -0.014 108.798 108.800 0.020 0.000 2.480 179 G HA2 -0.268 3.766 3.960 0.123 0.000 0.216 179 G HA3 -0.268 3.766 3.960 0.123 0.000 0.216 179 G C 1.420 176.220 174.900 -0.168 0.000 1.200 179 G CA 0.998 46.053 45.100 -0.075 0.000 0.782 179 G HN 0.544 nan 8.290 nan 0.000 0.554 180 Y N 1.863 121.888 120.300 -0.458 0.000 2.181 180 Y HA -0.013 4.610 4.550 0.123 0.000 0.288 180 Y C 2.777 178.527 175.900 -0.250 0.000 1.146 180 Y CA 1.761 59.569 58.100 -0.486 0.000 1.164 180 Y CB -0.383 37.471 38.460 -1.010 0.000 0.982 180 Y HN 0.136 nan 8.280 nan 0.000 0.515 181 G N -1.502 107.321 108.800 0.038 0.000 2.448 181 G HA2 -0.169 3.864 3.960 0.123 0.000 0.218 181 G HA3 -0.169 3.864 3.960 0.123 0.000 0.218 181 G C 1.771 176.511 174.900 -0.266 0.000 1.135 181 G CA 0.809 45.752 45.100 -0.261 0.000 0.784 181 G HN 0.421 nan 8.290 nan 0.000 0.543 182 S N 0.935 116.559 115.700 -0.127 0.000 2.368 182 S HA -0.039 4.505 4.470 0.123 0.000 0.225 182 S C 2.758 177.376 174.600 0.029 0.000 1.030 182 S CA 1.269 59.464 58.200 -0.008 0.000 0.999 182 S CB -0.282 62.969 63.200 0.084 0.000 0.844 182 S HN 0.574 nan 8.310 nan 0.000 0.459 183 A N 0.921 123.623 122.820 -0.197 0.000 1.840 183 A HA 0.022 4.416 4.320 0.123 0.000 0.214 183 A C 2.349 179.778 177.584 -0.258 0.000 1.198 183 A CA 1.342 53.235 52.037 -0.239 0.000 0.608 183 A CB -0.979 17.720 19.000 -0.502 0.000 0.839 183 A HN 0.316 nan 8.150 nan 0.000 0.443 184 V N 0.666 120.354 119.914 -0.376 0.000 2.427 184 V HA -0.250 3.943 4.120 0.123 0.000 0.248 184 V C 2.064 178.007 176.094 -0.252 0.000 1.051 184 V CA 2.401 64.494 62.300 -0.345 0.000 1.048 184 V CB -1.012 30.529 31.823 -0.469 0.000 0.666 184 V HN 0.651 nan 8.190 nan 0.000 0.456 185 N N -0.900 117.629 118.700 -0.285 0.000 2.420 185 N HA -0.011 4.802 4.740 0.123 0.000 0.185 185 N C 1.651 177.062 175.510 -0.165 0.000 1.033 185 N CA 0.859 53.752 53.050 -0.261 0.000 0.879 185 N CB 0.124 38.342 38.487 -0.449 0.000 1.071 185 N HN 0.203 nan 8.380 nan 0.000 0.437 186 V N 1.397 121.230 119.914 -0.135 0.000 2.239 186 V HA -0.073 4.121 4.120 0.123 0.000 0.242 186 V C 2.286 178.374 176.094 -0.010 0.000 1.038 186 V CA 2.019 64.287 62.300 -0.053 0.000 1.002 186 V CB -0.912 30.904 31.823 -0.012 0.000 0.641 186 V HN 0.314 nan 8.190 nan 0.000 0.449 187 A N -1.390 121.442 122.820 0.020 0.000 1.968 187 A HA -0.082 4.312 4.320 0.123 0.000 0.217 187 A C 1.258 178.776 177.584 -0.108 0.000 1.169 187 A CA 1.001 53.047 52.037 0.014 0.000 0.638 187 A CB -0.368 18.656 19.000 0.040 0.000 0.812 187 A HN 0.602 nan 8.150 nan 0.000 0.446 188 K N -0.785 119.508 120.400 -0.179 0.000 3.239 188 K HA -0.110 4.283 4.320 0.123 0.000 0.270 188 K C -0.545 175.809 176.600 -0.411 0.000 1.049 188 K CA 0.357 56.524 56.287 -0.201 0.000 0.769 188 K CB -2.159 30.300 32.500 -0.069 0.000 1.305 188 K HN 0.257 nan 8.250 nan 0.000 0.469 189 V N 1.975 121.483 119.914 -0.677 0.000 2.539 189 V HA -0.094 4.100 4.120 0.123 0.000 0.300 189 V C 1.356 177.239 176.094 -0.351 0.000 1.019 189 V CA 1.044 62.763 62.300 -0.968 0.000 1.160 189 V CB 0.432 31.906 31.823 -0.581 0.000 0.901 189 V HN 0.477 nan 8.190 nan 0.000 0.481 190 T N 5.979 120.486 114.554 -0.079 0.000 2.889 190 T HA 0.423 4.846 4.350 0.123 0.000 0.291 190 T C -2.323 172.423 174.700 0.078 0.000 0.995 190 T CA -1.956 60.194 62.100 0.083 0.000 1.092 190 T CB 1.449 70.441 68.868 0.206 0.000 0.954 190 T HN 0.541 nan 8.240 nan 0.000 0.506 191 P HA 0.256 nan 4.420 nan 0.000 0.268 191 P C 1.029 178.361 177.300 0.053 0.000 1.204 191 P CA 0.597 63.719 63.100 0.037 0.000 0.768 191 P CB 0.546 32.259 31.700 0.023 0.000 0.842 192 G N 1.779 110.610 108.800 0.050 0.000 2.176 192 G HA2 -0.231 3.803 3.960 0.123 0.000 0.253 192 G HA3 -0.231 3.803 3.960 0.123 0.000 0.253 192 G C 0.319 175.257 174.900 0.062 0.000 0.979 192 G CA 0.316 45.444 45.100 0.046 0.000 0.641 192 G HN 0.859 nan 8.290 nan 0.000 0.530 193 S N -0.499 115.266 115.700 0.108 0.000 2.645 193 S HA 0.709 5.253 4.470 0.123 0.000 0.266 193 S C 0.077 174.761 174.600 0.140 0.000 1.258 193 S CA 0.384 58.675 58.200 0.152 0.000 0.990 193 S CB 1.925 65.333 63.200 0.347 0.000 0.967 193 S HN 0.507 nan 8.310 nan 0.000 0.556 194 T N 1.301 115.929 114.554 0.123 0.000 2.767 194 T HA 0.549 4.973 4.350 0.123 0.000 0.284 194 T C -0.609 174.196 174.700 0.175 0.000 0.973 194 T CA -0.399 61.762 62.100 0.103 0.000 0.996 194 T CB 0.035 68.928 68.868 0.041 0.000 0.927 194 T HN 0.772 nan 8.240 nan 0.000 0.456 195 C N 2.814 122.223 119.300 0.182 0.000 2.563 195 C HA 0.914 5.447 4.460 0.123 0.000 0.314 195 C C 0.273 175.374 174.990 0.186 0.000 1.199 195 C CA -0.950 58.226 59.018 0.264 0.000 1.564 195 C CB 0.826 28.757 27.740 0.318 0.000 2.173 195 C HN 0.998 nan 8.230 nan 0.000 0.485 196 A N 2.271 125.234 122.820 0.239 0.000 2.330 196 A HA 0.793 5.187 4.320 0.123 0.000 0.313 196 A C -1.030 176.727 177.584 0.289 0.000 1.124 196 A CA -0.280 51.840 52.037 0.139 0.000 0.774 196 A CB 0.789 19.854 19.000 0.108 0.000 1.198 196 A HN 0.736 nan 8.150 nan 0.000 0.465 197 V N 2.847 122.842 119.914 0.134 0.000 2.409 197 V HA 0.432 4.626 4.120 0.123 0.000 0.291 197 V C -1.149 175.000 176.094 0.091 0.000 1.020 197 V CA -0.276 62.164 62.300 0.233 0.000 0.848 197 V CB 0.989 32.871 31.823 0.099 0.000 0.990 197 V HN 0.715 nan 8.190 nan 0.000 0.430 198 F N 2.972 123.023 119.950 0.169 0.000 2.361 198 F HA 0.740 5.341 4.527 0.122 0.000 0.364 198 F C 0.848 176.728 175.800 0.133 0.000 1.120 198 F CA -0.212 57.869 58.000 0.136 0.000 1.102 198 F CB 1.532 40.606 39.000 0.124 0.000 1.183 198 F HN 0.755 nan 8.300 nan 0.000 0.476 199 G N 4.073 113.018 108.800 0.241 0.000 3.448 199 G HA2 -0.101 3.932 3.960 0.123 0.000 0.685 199 G HA3 -0.101 3.932 3.960 0.123 0.000 0.685 199 G C -0.851 174.135 174.900 0.143 0.000 1.151 199 G CA -1.115 44.098 45.100 0.189 0.000 1.023 199 G HN 0.668 nan 8.290 nan 0.000 0.499 200 L N 2.766 124.066 121.223 0.127 0.000 3.073 200 L HA 0.449 4.863 4.340 0.123 0.000 0.242 200 L C 1.586 178.508 176.870 0.087 0.000 1.317 200 L CA 0.060 54.966 54.840 0.111 0.000 1.081 200 L CB 0.089 42.232 42.059 0.139 0.000 1.456 200 L HN 0.719 nan 8.230 nan 0.000 0.525 201 G N -0.455 108.393 108.800 0.079 0.000 2.494 201 G HA2 0.310 4.344 3.960 0.123 0.000 0.270 201 G HA3 0.310 4.344 3.960 0.123 0.000 0.270 201 G C 1.047 175.983 174.900 0.061 0.000 1.423 201 G CA 0.214 45.349 45.100 0.058 0.000 1.055 201 G HN 0.266 nan 8.290 nan 0.000 0.536 202 G N -1.576 107.254 108.800 0.050 0.000 2.443 202 G HA2 -0.044 3.989 3.960 0.123 0.000 0.219 202 G HA3 -0.044 3.989 3.960 0.123 0.000 0.219 202 G C 1.466 176.415 174.900 0.081 0.000 1.131 202 G CA 1.288 46.429 45.100 0.068 0.000 0.775 202 G HN 0.368 nan 8.290 nan 0.000 0.547 203 V N 1.067 121.021 119.914 0.067 0.000 2.379 203 V HA 0.067 4.260 4.120 0.123 0.000 0.243 203 V C 3.082 179.204 176.094 0.047 0.000 1.035 203 V CA 1.718 64.057 62.300 0.065 0.000 1.035 203 V CB -0.768 31.098 31.823 0.071 0.000 0.673 203 V HN 0.384 nan 8.190 nan 0.000 0.457 204 G N -0.217 108.620 108.800 0.062 0.000 2.432 204 G HA2 -0.176 3.858 3.960 0.123 0.000 0.219 204 G HA3 -0.176 3.858 3.960 0.123 0.000 0.219 204 G C 1.561 176.479 174.900 0.030 0.000 1.135 204 G CA 0.660 45.793 45.100 0.055 0.000 0.767 204 G HN 0.457 nan 8.290 nan 0.000 0.550 205 L N 0.723 121.979 121.223 0.055 0.000 2.313 205 L HA 0.021 4.434 4.340 0.123 0.000 0.214 205 L C 2.843 179.752 176.870 0.064 0.000 1.119 205 L CA 0.644 55.522 54.840 0.064 0.000 0.809 205 L CB 0.003 42.116 42.059 0.089 0.000 0.933 205 L HN 0.147 nan 8.230 nan 0.000 0.449 206 S N -0.148 115.584 115.700 0.052 0.000 2.461 206 S HA 0.016 4.560 4.470 0.123 0.000 0.228 206 S C 2.127 176.666 174.600 -0.102 0.000 1.005 206 S CA 0.797 59.008 58.200 0.017 0.000 0.942 206 S CB 0.083 63.257 63.200 -0.043 0.000 0.776 206 S HN 0.458 nan 8.310 nan 0.000 0.514 207 A N 1.151 123.886 122.820 -0.141 0.000 1.929 207 A HA 0.058 4.452 4.320 0.123 0.000 0.216 207 A C 2.234 179.631 177.584 -0.312 0.000 1.176 207 A CA 0.930 52.776 52.037 -0.317 0.000 0.628 207 A CB -0.670 18.108 19.000 -0.369 0.000 0.816 207 A HN 0.324 nan 8.150 nan 0.000 0.444 208 V N 0.059 119.882 119.914 -0.152 0.000 2.295 208 V HA -0.321 3.873 4.120 0.123 0.000 0.246 208 V C 2.644 178.707 176.094 -0.052 0.000 1.049 208 V CA 2.321 64.568 62.300 -0.089 0.000 1.024 208 V CB -0.709 31.106 31.823 -0.014 0.000 0.648 208 V HN 0.580 nan 8.190 nan 0.000 0.447 209 M N 0.209 119.818 119.600 0.015 0.000 2.108 209 M HA -0.119 4.435 4.480 0.123 0.000 0.261 209 M C 2.257 178.585 176.300 0.047 0.000 1.066 209 M CA 2.193 57.555 55.300 0.103 0.000 1.107 209 M CB -0.910 31.839 32.600 0.248 0.000 1.356 209 M HN 0.488 nan 8.290 nan 0.000 0.406 210 G N -0.731 108.008 108.800 -0.100 0.000 2.432 210 G HA2 -0.186 3.848 3.960 0.123 0.000 0.219 210 G HA3 -0.186 3.848 3.960 0.123 0.000 0.219 210 G C 1.469 176.169 174.900 -0.334 0.000 1.135 210 G CA 0.910 45.758 45.100 -0.419 0.000 0.767 210 G HN 0.471 nan 8.290 nan 0.000 0.550 211 C N -0.116 119.033 119.300 -0.252 0.000 2.457 211 C HA 0.114 4.647 4.460 0.123 0.000 0.278 211 C C 2.694 177.629 174.990 -0.093 0.000 1.309 211 C CA 1.018 59.929 59.018 -0.179 0.000 1.735 211 C CB -0.474 27.186 27.740 -0.133 0.000 1.992 211 C HN 0.548 nan 8.230 nan 0.000 0.493 212 K N 1.303 121.671 120.400 -0.053 0.000 2.057 212 K HA -0.109 4.285 4.320 0.123 0.000 0.206 212 K C 2.104 178.706 176.600 0.003 0.000 1.050 212 K CA 1.540 57.825 56.287 -0.004 0.000 0.935 212 K CB -0.278 32.240 32.500 0.030 0.000 0.715 212 K HN 0.395 nan 8.250 nan 0.000 0.439 213 A N 0.894 123.714 122.820 -0.001 0.000 1.972 213 A HA -0.066 4.328 4.320 0.123 0.000 0.219 213 A C 2.216 179.783 177.584 -0.029 0.000 1.169 213 A CA 1.713 53.765 52.037 0.025 0.000 0.635 213 A CB -0.589 18.453 19.000 0.070 0.000 0.810 213 A HN 0.472 nan 8.150 nan 0.000 0.446 214 A N -1.792 120.971 122.820 -0.095 0.000 2.066 214 A HA 0.372 4.766 4.320 0.123 0.000 0.218 214 A C 1.824 179.380 177.584 -0.046 0.000 1.157 214 A CA 1.420 53.397 52.037 -0.100 0.000 0.670 214 A CB -0.799 18.099 19.000 -0.169 0.000 0.804 214 A HN 1.928 nan 8.150 nan 0.000 0.453 215 G N -1.975 106.811 108.800 -0.023 0.000 2.140 215 G HA2 0.185 4.219 3.960 0.123 0.000 0.211 215 G HA3 0.185 4.219 3.960 0.123 0.000 0.211 215 G C 0.311 175.220 174.900 0.015 0.000 1.013 215 G CA 0.198 45.299 45.100 0.002 0.000 0.705 215 G HN 1.496 nan 8.290 nan 0.000 0.508 216 A N -0.288 122.541 122.820 0.014 0.000 2.483 216 A HA 0.772 5.165 4.320 0.123 0.000 0.238 216 A C 1.656 179.265 177.584 0.041 0.000 1.070 216 A CA 1.023 53.088 52.037 0.048 0.000 0.770 216 A CB 0.530 19.567 19.000 0.062 0.000 1.008 216 A HN 1.800 nan 8.150 nan 0.000 0.497 217 A N 2.202 125.050 122.820 0.047 0.000 1.984 217 A HA 0.211 4.604 4.320 0.123 0.000 0.214 217 A C 1.204 178.805 177.584 0.029 0.000 1.173 217 A CA 0.758 52.814 52.037 0.033 0.000 0.673 217 A CB 0.072 19.090 19.000 0.029 0.000 0.830 217 A HN 0.767 nan 8.150 nan 0.000 0.453 218 R N -1.171 119.352 120.500 0.038 0.000 2.686 218 R HA 0.717 5.131 4.340 0.123 0.000 0.283 218 R C -1.790 174.534 176.300 0.040 0.000 0.978 218 R CA -0.415 55.702 56.100 0.028 0.000 0.897 218 R CB 1.904 32.217 30.300 0.022 0.000 1.192 218 R HN 0.222 nan 8.270 nan 0.000 0.457 219 I N 4.073 124.655 120.570 0.021 0.000 2.529 219 I HA 0.345 4.589 4.170 0.123 0.000 0.284 219 I C -0.683 175.426 176.117 -0.014 0.000 1.088 219 I CA -0.416 60.897 61.300 0.021 0.000 1.062 219 I CB 1.848 39.855 38.000 0.012 0.000 1.218 219 I HN 0.405 nan 8.210 nan 0.000 0.442 220 I N 5.369 125.924 120.570 -0.025 0.000 2.321 220 I HA 0.573 4.817 4.170 0.123 0.000 0.291 220 I C 0.449 176.498 176.117 -0.114 0.000 0.998 220 I CA -0.458 60.792 61.300 -0.084 0.000 1.227 220 I CB 1.645 39.587 38.000 -0.095 0.000 1.368 220 I HN 0.590 nan 8.210 nan 0.000 0.466 221 A N 7.055 129.793 122.820 -0.137 0.000 2.260 221 A HA 0.714 5.108 4.320 0.123 0.000 0.314 221 A C -0.438 177.058 177.584 -0.146 0.000 1.257 221 A CA -0.442 51.530 52.037 -0.109 0.000 0.871 221 A CB 0.754 19.724 19.000 -0.050 0.000 1.166 221 A HN 0.484 nan 8.150 nan 0.000 0.522 222 V N 3.144 122.970 119.914 -0.146 0.000 2.513 222 V HA 0.667 4.861 4.120 0.123 0.000 0.299 222 V C -0.421 175.732 176.094 0.100 0.000 1.035 222 V CA -0.484 61.747 62.300 -0.114 0.000 0.889 222 V CB 1.631 33.177 31.823 -0.461 0.000 0.988 222 V HN 0.985 nan 8.190 nan 0.000 0.440 223 D N 2.104 122.652 120.400 0.246 0.000 2.722 223 D HA 0.229 4.942 4.640 0.123 0.000 0.231 223 D C 0.236 176.659 176.300 0.204 0.000 1.218 223 D CA -0.458 53.679 54.000 0.229 0.000 0.753 223 D CB 2.151 43.089 40.800 0.230 0.000 1.471 223 D HN 0.510 nan 8.370 nan 0.000 0.455 224 I N -0.431 120.210 120.570 0.118 0.000 3.684 224 I HA 0.261 4.504 4.170 0.123 0.000 0.304 224 I C 0.383 176.485 176.117 -0.025 0.000 1.278 224 I CA 0.033 61.379 61.300 0.076 0.000 1.272 224 I CB -0.065 37.984 38.000 0.080 0.000 1.029 224 I HN -0.046 nan 8.210 nan 0.000 0.458 225 N N 2.899 121.538 118.700 -0.101 0.000 2.621 225 N HA 0.138 4.952 4.740 0.123 0.000 0.237 225 N C 0.865 176.070 175.510 -0.509 0.000 0.997 225 N CA -0.450 52.483 53.050 -0.195 0.000 0.918 225 N CB 1.109 39.537 38.487 -0.100 0.000 1.122 225 N HN 0.382 nan 8.380 nan 0.000 0.510 226 K N 1.292 121.302 120.400 -0.650 0.000 2.360 226 K HA -0.070 4.323 4.320 0.123 0.000 0.201 226 K C -0.027 176.166 176.600 -0.678 0.000 1.046 226 K CA 0.932 56.532 56.287 -1.144 0.000 0.945 226 K CB 0.284 32.476 32.500 -0.513 0.000 0.750 226 K HN 0.231 nan 8.250 nan 0.000 0.464 227 D N 1.334 121.530 120.400 -0.341 0.000 2.350 227 D HA -0.060 4.654 4.640 0.123 0.000 0.216 227 D C 1.374 177.615 176.300 -0.098 0.000 0.968 227 D CA 0.734 54.642 54.000 -0.153 0.000 0.894 227 D CB 0.182 40.931 40.800 -0.085 0.000 0.909 227 D HN 0.211 nan 8.370 nan 0.000 0.520 228 K N 0.024 120.333 120.400 -0.152 0.000 2.305 228 K HA 0.014 4.408 4.320 0.123 0.000 0.199 228 K C 1.789 178.495 176.600 0.177 0.000 1.047 228 K CA 0.052 56.345 56.287 0.009 0.000 0.976 228 K CB -0.252 32.263 32.500 0.025 0.000 0.765 228 K HN 0.141 nan 8.250 nan 0.000 0.474 229 F N 1.804 121.771 119.950 0.029 0.000 2.120 229 F HA -0.170 4.431 4.527 0.123 0.000 0.300 229 F C 2.453 178.268 175.800 0.024 0.000 1.095 229 F CA 0.746 58.761 58.000 0.025 0.000 1.249 229 F CB -1.464 37.551 39.000 0.025 0.000 0.995 229 F HN 0.002 nan 8.300 nan 0.000 0.480 230 A N -0.458 122.491 122.820 0.215 0.000 1.940 230 A HA -0.243 4.150 4.320 0.123 0.000 0.219 230 A C 2.254 179.898 177.584 0.100 0.000 1.176 230 A CA 2.062 54.175 52.037 0.126 0.000 0.631 230 A CB -0.619 18.431 19.000 0.084 0.000 0.814 230 A HN 0.264 nan 8.150 nan 0.000 0.446 231 K N -0.332 120.130 120.400 0.103 0.000 2.076 231 K HA 0.199 4.593 4.320 0.123 0.000 0.204 231 K C 2.068 178.723 176.600 0.092 0.000 1.051 231 K CA 1.197 57.535 56.287 0.086 0.000 0.949 231 K CB -0.450 32.098 32.500 0.079 0.000 0.726 231 K HN 0.312 nan 8.250 nan 0.000 0.443 232 A N 0.798 123.686 122.820 0.113 0.000 1.883 232 A HA -0.214 4.179 4.320 0.123 0.000 0.217 232 A C 2.000 179.621 177.584 0.062 0.000 1.186 232 A CA 2.001 54.093 52.037 0.091 0.000 0.624 232 A CB -0.521 18.544 19.000 0.108 0.000 0.822 232 A HN 0.213 nan 8.150 nan 0.000 0.444 233 K N -0.215 120.222 120.400 0.062 0.000 1.991 233 K HA -0.178 4.215 4.320 0.123 0.000 0.212 233 K C 2.070 178.696 176.600 0.044 0.000 1.049 233 K CA 1.849 58.159 56.287 0.039 0.000 0.932 233 K CB -0.339 32.187 32.500 0.043 0.000 0.717 233 K HN 0.656 nan 8.250 nan 0.000 0.441 234 E N 0.158 120.390 120.200 0.053 0.000 2.130 234 E HA -0.208 4.216 4.350 0.123 0.000 0.196 234 E C 1.460 178.095 176.600 0.057 0.000 0.998 234 E CA 1.194 57.624 56.400 0.051 0.000 0.806 234 E CB -0.034 29.697 29.700 0.053 0.000 0.738 234 E HN 0.276 nan 8.360 nan 0.000 0.459 235 L N -1.299 119.963 121.223 0.065 0.000 2.591 235 L HA 0.163 4.576 4.340 0.123 0.000 0.228 235 L C 1.589 178.497 176.870 0.064 0.000 1.133 235 L CA 0.598 55.483 54.840 0.075 0.000 0.880 235 L CB 0.448 42.561 42.059 0.090 0.000 1.033 235 L HN 0.445 nan 8.230 nan 0.000 0.450 236 G N -0.909 107.918 108.800 0.046 0.000 2.738 236 G HA2 -0.125 3.909 3.960 0.123 0.000 0.195 236 G HA3 -0.125 3.909 3.960 0.123 0.000 0.195 236 G C 0.396 175.307 174.900 0.018 0.000 1.001 236 G CA -0.203 44.917 45.100 0.034 0.000 0.759 236 G HN 0.298 nan 8.290 nan 0.000 0.494 237 A N 1.202 124.029 122.820 0.012 0.000 2.540 237 A HA 0.532 4.925 4.320 0.123 0.000 0.239 237 A C 1.674 179.250 177.584 -0.014 0.000 1.061 237 A CA 1.700 53.733 52.037 -0.008 0.000 0.758 237 A CB 0.241 19.228 19.000 -0.022 0.000 0.991 237 A HN 1.299 nan 8.150 nan 0.000 0.502 238 T N -0.660 113.882 114.554 -0.020 0.000 3.054 238 T HA 0.211 4.635 4.350 0.123 0.000 0.259 238 T C 0.354 175.030 174.700 -0.040 0.000 1.092 238 T CA 0.877 62.965 62.100 -0.019 0.000 1.121 238 T CB -0.329 68.533 68.868 -0.009 0.000 0.912 238 T HN 0.887 nan 8.240 nan 0.000 0.489 239 E N -0.766 119.392 120.200 -0.070 0.000 2.401 239 E HA 0.511 4.935 4.350 0.123 0.000 0.280 239 E C -1.916 174.565 176.600 -0.198 0.000 1.039 239 E CA -1.168 55.164 56.400 -0.113 0.000 0.814 239 E CB 0.998 30.647 29.700 -0.085 0.000 1.275 239 E HN 0.146 nan 8.360 nan 0.000 0.448 240 C N 1.689 120.788 119.300 -0.334 0.000 2.609 240 C HA 0.788 5.322 4.460 0.123 0.000 0.313 240 C C -0.259 174.350 174.990 -0.634 0.000 1.175 240 C CA -0.607 58.029 59.018 -0.636 0.000 1.434 240 C CB 0.495 27.502 27.740 -1.221 0.000 2.005 240 C HN 0.717 nan 8.230 nan 0.000 0.471 241 I N 0.492 120.791 120.570 -0.452 0.000 2.769 241 I HA 0.609 4.852 4.170 0.123 0.000 0.298 241 I C -1.244 174.964 176.117 0.151 0.000 1.128 241 I CA -0.326 60.916 61.300 -0.097 0.000 1.031 241 I CB 1.990 40.002 38.000 0.021 0.000 1.235 241 I HN 0.520 nan 8.210 nan 0.000 0.423 242 N N 5.732 124.651 118.700 0.365 0.000 2.469 242 N HA 0.445 5.259 4.740 0.123 0.000 0.253 242 N C -2.137 173.589 175.510 0.361 0.000 0.970 242 N CA -2.326 50.961 53.050 0.396 0.000 0.940 242 N CB 1.937 40.651 38.487 0.379 0.000 1.128 242 N HN 0.393 nan 8.380 nan 0.000 0.503 243 P HA -0.147 nan 4.420 nan 0.000 0.218 243 P C 0.611 178.078 177.300 0.277 0.000 1.146 243 P CA 1.413 64.662 63.100 0.248 0.000 0.820 243 P CB 0.375 32.176 31.700 0.170 0.000 0.778 244 Q N -1.219 118.707 119.800 0.211 0.000 2.369 244 Q HA -0.099 4.314 4.340 0.123 0.000 0.206 244 Q C 1.100 177.167 176.000 0.112 0.000 0.963 244 Q CA 0.753 56.642 55.803 0.143 0.000 0.894 244 Q CB -0.301 28.497 28.738 0.100 0.000 0.965 244 Q HN 0.326 nan 8.270 nan 0.000 0.475 245 D N -0.616 119.850 120.400 0.109 0.000 2.347 245 D HA -0.032 4.682 4.640 0.123 0.000 0.213 245 D C -0.269 175.877 176.300 -0.256 0.000 0.985 245 D CA 0.693 54.629 54.000 -0.107 0.000 0.879 245 D CB 0.208 40.865 40.800 -0.238 0.000 0.919 245 D HN 0.171 nan 8.370 nan 0.000 0.526 246 Y N -0.012 120.313 120.300 0.041 0.000 2.488 246 Y HA 0.283 4.907 4.550 0.123 0.000 0.325 246 Y C 1.545 177.463 175.900 0.030 0.000 1.204 246 Y CA -0.709 57.411 58.100 0.033 0.000 1.229 246 Y CB 1.203 39.683 38.460 0.034 0.000 1.274 246 Y HN -0.448 nan 8.280 nan 0.000 0.493 247 K N 0.486 121.001 120.400 0.192 0.000 2.202 247 K HA 0.079 4.473 4.320 0.123 0.000 0.201 247 K C -0.179 176.486 176.600 0.107 0.000 1.051 247 K CA 0.512 56.866 56.287 0.112 0.000 0.977 247 K CB 0.241 32.788 32.500 0.078 0.000 0.792 247 K HN 0.615 nan 8.250 nan 0.000 0.469 248 K N 0.315 120.792 120.400 0.128 0.000 2.106 248 K HA 0.416 4.810 4.320 0.123 0.000 0.246 248 K C -2.577 174.059 176.600 0.059 0.000 0.987 248 K CA -2.126 54.206 56.287 0.076 0.000 0.904 248 K CB 0.553 33.086 32.500 0.056 0.000 1.071 248 K HN -0.319 nan 8.250 nan 0.000 0.453 249 P HA -0.047 nan 4.420 nan 0.000 0.266 249 P C 0.510 177.803 177.300 -0.012 0.000 1.195 249 P CA -0.274 62.838 63.100 0.020 0.000 0.768 249 P CB 0.329 32.035 31.700 0.010 0.000 0.838 250 I N 2.818 123.389 120.570 0.002 0.000 2.248 250 I HA -0.300 3.943 4.170 0.123 0.000 0.248 250 I C 2.090 178.197 176.117 -0.018 0.000 1.107 250 I CA 1.692 62.970 61.300 -0.036 0.000 1.373 250 I CB -0.662 37.386 38.000 0.079 0.000 1.055 250 I HN 0.421 nan 8.210 nan 0.000 0.418 251 Q N -0.174 119.642 119.800 0.027 0.000 2.124 251 Q HA -0.231 4.182 4.340 0.123 0.000 0.202 251 Q C 1.628 177.615 176.000 -0.022 0.000 0.977 251 Q CA 1.527 57.342 55.803 0.020 0.000 0.850 251 Q CB -0.856 27.878 28.738 -0.006 0.000 0.901 251 Q HN 0.499 nan 8.270 nan 0.000 0.429 252 E N 0.872 121.051 120.200 -0.035 0.000 2.152 252 E HA -0.030 4.394 4.350 0.123 0.000 0.192 252 E C 2.343 178.909 176.600 -0.056 0.000 0.983 252 E CA 0.777 57.153 56.400 -0.039 0.000 0.818 252 E CB -0.193 29.492 29.700 -0.025 0.000 0.758 252 E HN 0.230 nan 8.360 nan 0.000 0.467 253 V N 1.383 121.232 119.914 -0.109 0.000 2.244 253 V HA -0.225 3.969 4.120 0.123 0.000 0.244 253 V C 2.559 178.576 176.094 -0.128 0.000 1.042 253 V CA 1.348 63.542 62.300 -0.177 0.000 1.006 253 V CB -0.562 30.981 31.823 -0.465 0.000 0.641 253 V HN 0.178 nan 8.190 nan 0.000 0.446 254 L N -0.408 120.745 121.223 -0.117 0.000 2.079 254 L HA -0.233 4.180 4.340 0.123 0.000 0.210 254 L C 2.622 179.473 176.870 -0.031 0.000 1.081 254 L CA 1.746 56.545 54.840 -0.068 0.000 0.752 254 L CB -0.540 41.503 42.059 -0.028 0.000 0.896 254 L HN 0.310 nan 8.230 nan 0.000 0.433 255 K N -0.375 120.009 120.400 -0.026 0.000 2.097 255 K HA -0.160 4.234 4.320 0.123 0.000 0.205 255 K C 1.939 178.534 176.600 -0.008 0.000 1.050 255 K CA 1.151 57.430 56.287 -0.013 0.000 0.938 255 K CB -0.060 32.424 32.500 -0.026 0.000 0.718 255 K HN 0.399 nan 8.250 nan 0.000 0.442 256 E N 0.493 120.683 120.200 -0.017 0.000 2.152 256 E HA -0.078 4.346 4.350 0.123 0.000 0.192 256 E C 1.853 178.451 176.600 -0.003 0.000 0.983 256 E CA 0.925 57.321 56.400 -0.007 0.000 0.818 256 E CB 0.055 29.752 29.700 -0.005 0.000 0.758 256 E HN 0.271 nan 8.360 nan 0.000 0.467 257 M N -0.182 119.411 119.600 -0.012 0.000 2.419 257 M HA -0.035 4.519 4.480 0.123 0.000 0.264 257 M C 1.546 177.843 176.300 -0.004 0.000 1.082 257 M CA 1.058 56.353 55.300 -0.008 0.000 1.119 257 M CB 0.277 32.865 32.600 -0.021 0.000 1.398 257 M HN 0.030 nan 8.290 nan 0.000 0.453 258 T N -4.237 110.317 114.554 -0.000 0.000 3.228 258 T HA 0.213 4.637 4.350 0.123 0.000 0.278 258 T C 0.014 174.723 174.700 0.014 0.000 1.014 258 T CA -0.318 61.785 62.100 0.005 0.000 0.904 258 T CB -0.124 68.748 68.868 0.007 0.000 1.110 258 T HN 0.325 nan 8.240 nan 0.000 0.541 259 D N 0.534 120.945 120.400 0.018 0.000 2.718 259 D HA -0.082 4.631 4.640 0.123 0.000 0.242 259 D C 1.231 177.580 176.300 0.083 0.000 1.123 259 D CA 1.740 55.757 54.000 0.028 0.000 0.690 259 D CB -1.434 39.368 40.800 0.003 0.000 1.059 259 D HN 1.029 nan 8.370 nan 0.000 0.429 260 G N -1.430 107.422 108.800 0.087 0.000 2.232 260 G HA2 0.295 4.329 3.960 0.123 0.000 0.226 260 G HA3 0.295 4.329 3.960 0.123 0.000 0.226 260 G C 1.091 176.066 174.900 0.126 0.000 0.996 260 G CA 0.577 45.756 45.100 0.132 0.000 0.626 260 G HN 1.832 nan 8.290 nan 0.000 0.509 261 G N -1.915 106.962 108.800 0.128 0.000 2.345 261 G HA2 0.558 4.592 3.960 0.123 0.000 0.310 261 G HA3 0.558 4.592 3.960 0.123 0.000 0.310 261 G C -0.101 174.834 174.900 0.060 0.000 1.476 261 G CA 0.386 45.532 45.100 0.075 0.000 0.978 261 G HN 1.813 nan 8.290 nan 0.000 0.656 262 V N -1.632 118.299 119.914 0.029 0.000 3.385 262 V HA 0.603 4.797 4.120 0.123 0.000 0.301 262 V C 0.774 176.828 176.094 -0.065 0.000 1.082 262 V CA 0.663 62.966 62.300 0.006 0.000 1.085 262 V CB 1.387 33.239 31.823 0.048 0.000 1.152 262 V HN 0.687 nan 8.190 nan 0.000 0.465 263 D N -0.428 119.890 120.400 -0.136 0.000 2.262 263 D HA 0.176 4.889 4.640 0.123 0.000 0.212 263 D C -0.153 175.706 176.300 -0.735 0.000 0.964 263 D CA 1.392 55.139 54.000 -0.423 0.000 0.875 263 D CB 0.308 40.840 40.800 -0.447 0.000 0.996 263 D HN 0.526 nan 8.370 nan 0.000 0.497 264 F N 0.392 120.337 119.950 -0.009 0.000 2.536 264 F HA 0.344 4.944 4.527 0.123 0.000 0.322 264 F C 0.051 175.779 175.800 -0.121 0.000 1.144 264 F CA -0.722 57.218 58.000 -0.099 0.000 0.924 264 F CB 2.227 41.226 39.000 -0.001 0.000 1.181 264 F HN -0.417 nan 8.300 nan 0.000 0.438 265 S N 3.226 118.840 115.700 -0.142 0.000 2.482 265 S HA 0.799 5.342 4.470 0.123 0.000 0.303 265 S C -1.309 173.097 174.600 -0.322 0.000 1.091 265 S CA -0.424 57.756 58.200 -0.034 0.000 1.057 265 S CB 0.564 63.780 63.200 0.027 0.000 1.031 265 S HN 0.368 nan 8.310 nan 0.000 0.485 266 F N 2.186 122.302 119.950 0.275 0.000 2.507 266 F HA 0.405 5.006 4.527 0.123 0.000 0.328 266 F C 0.259 176.217 175.800 0.263 0.000 1.136 266 F CA -0.726 57.406 58.000 0.221 0.000 0.930 266 F CB 1.508 40.609 39.000 0.168 0.000 1.166 266 F HN 0.371 nan 8.300 nan 0.000 0.436 267 E N 3.308 123.682 120.200 0.291 0.000 2.081 267 E HA 0.417 4.840 4.350 0.123 0.000 0.276 267 E C -0.914 175.823 176.600 0.229 0.000 0.950 267 E CA -0.187 56.336 56.400 0.205 0.000 0.776 267 E CB 1.638 31.375 29.700 0.060 0.000 1.094 267 E HN 0.507 nan 8.360 nan 0.000 0.402 268 V N 6.620 126.682 119.914 0.247 0.000 2.727 268 V HA 0.244 4.437 4.120 0.123 0.000 0.336 268 V C 0.797 176.994 176.094 0.173 0.000 1.228 268 V CA -0.076 62.341 62.300 0.194 0.000 1.270 268 V CB -0.389 31.540 31.823 0.176 0.000 1.486 268 V HN 0.625 nan 8.190 nan 0.000 0.638 269 I N 0.478 121.150 120.570 0.170 0.000 3.650 269 I HA 0.548 4.792 4.170 0.123 0.000 0.261 269 I C 1.622 177.843 176.117 0.172 0.000 1.154 269 I CA 0.778 62.177 61.300 0.165 0.000 1.418 269 I CB 0.674 38.773 38.000 0.166 0.000 1.539 269 I HN 0.459 nan 8.210 nan 0.000 0.449 270 G N 2.344 111.225 108.800 0.135 0.000 2.186 270 G HA2 -0.123 3.911 3.960 0.123 0.000 0.130 270 G HA3 -0.123 3.911 3.960 0.123 0.000 0.130 270 G C -0.167 174.767 174.900 0.056 0.000 1.031 270 G CA -0.620 44.543 45.100 0.105 0.000 0.697 270 G HN 0.213 nan 8.290 nan 0.000 0.494 271 R N -0.686 119.848 120.500 0.057 0.000 2.740 271 R HA 0.668 5.082 4.340 0.123 0.000 0.282 271 R C 1.506 177.821 176.300 0.025 0.000 0.969 271 R CA -0.982 55.141 56.100 0.039 0.000 0.918 271 R CB 1.341 31.675 30.300 0.056 0.000 1.175 271 R HN 0.060 nan 8.270 nan 0.000 0.464 272 L N 1.523 122.757 121.223 0.018 0.000 2.017 272 L HA -0.229 4.184 4.340 0.123 0.000 0.208 272 L C 1.898 178.777 176.870 0.015 0.000 1.073 272 L CA 1.635 56.488 54.840 0.021 0.000 0.745 272 L CB -0.417 41.653 42.059 0.017 0.000 0.894 272 L HN 0.801 nan 8.230 nan 0.000 0.432 273 D N -0.608 119.799 120.400 0.012 0.000 2.149 273 D HA -0.209 4.504 4.640 0.123 0.000 0.198 273 D C 1.829 178.112 176.300 -0.028 0.000 0.990 273 D CA 2.069 56.070 54.000 0.002 0.000 0.839 273 D CB -0.723 40.088 40.800 0.018 0.000 0.948 273 D HN 0.401 nan 8.370 nan 0.000 0.460 274 T N -1.959 112.577 114.554 -0.030 0.000 2.985 274 T HA 0.046 4.469 4.350 0.123 0.000 0.266 274 T C 2.242 176.798 174.700 -0.241 0.000 1.076 274 T CA 0.490 62.518 62.100 -0.120 0.000 1.135 274 T CB -0.389 68.469 68.868 -0.017 0.000 0.890 274 T HN 0.079 nan 8.240 nan 0.000 0.480 275 M N -0.108 119.437 119.600 -0.092 0.000 2.229 275 M HA 0.144 4.698 4.480 0.123 0.000 0.264 275 M C 2.369 178.650 176.300 -0.032 0.000 1.063 275 M CA 1.340 56.627 55.300 -0.021 0.000 1.114 275 M CB -0.444 32.216 32.600 0.100 0.000 1.387 275 M HN 0.265 nan 8.290 nan 0.000 0.420 276 M N 0.795 120.359 119.600 -0.060 0.000 2.098 276 M HA 0.032 4.585 4.480 0.123 0.000 0.262 276 M C 2.241 178.431 176.300 -0.184 0.000 1.072 276 M CA 2.008 57.245 55.300 -0.104 0.000 1.133 276 M CB -0.546 32.019 32.600 -0.058 0.000 1.344 276 M HN 0.161 nan 8.290 nan 0.000 0.414 277 A N -1.219 121.486 122.820 -0.191 0.000 1.978 277 A HA -0.168 4.226 4.320 0.123 0.000 0.220 277 A C 2.351 179.746 177.584 -0.315 0.000 1.170 277 A CA 2.199 54.120 52.037 -0.194 0.000 0.636 277 A CB -1.335 17.588 19.000 -0.128 0.000 0.810 277 A HN 0.600 nan 8.150 nan 0.000 0.448 278 S N -1.054 114.307 115.700 -0.565 0.000 2.383 278 S HA -0.103 4.441 4.470 0.123 0.000 0.227 278 S C 1.872 176.314 174.600 -0.263 0.000 1.026 278 S CA 1.410 59.264 58.200 -0.576 0.000 0.981 278 S CB -0.371 62.486 63.200 -0.572 0.000 0.818 278 S HN 0.512 nan 8.310 nan 0.000 0.472 279 L N 1.485 122.524 121.223 -0.307 0.000 2.072 279 L HA 0.219 4.632 4.340 0.123 0.000 0.205 279 L C 1.968 178.649 176.870 -0.315 0.000 1.079 279 L CA 1.591 56.172 54.840 -0.431 0.000 0.752 279 L CB -0.586 40.996 42.059 -0.795 0.000 0.906 279 L HN 0.334 nan 8.230 nan 0.000 0.436 280 L N -0.350 120.722 121.223 -0.252 0.000 2.265 280 L HA -0.210 4.204 4.340 0.123 0.000 0.215 280 L C 2.592 179.394 176.870 -0.114 0.000 1.117 280 L CA 1.095 55.829 54.840 -0.178 0.000 0.782 280 L CB -0.831 41.144 42.059 -0.140 0.000 0.914 280 L HN 0.639 nan 8.230 nan 0.000 0.441 281 C N -1.859 117.401 119.300 -0.066 0.000 2.618 281 C HA 0.194 4.728 4.460 0.123 0.000 0.264 281 C C 1.577 176.565 174.990 -0.004 0.000 1.334 281 C CA -1.507 57.516 59.018 0.008 0.000 1.731 281 C CB -1.929 25.897 27.740 0.142 0.000 1.852 281 C HN 0.596 nan 8.230 nan 0.000 0.566 282 C N 0.930 120.197 119.300 -0.055 0.000 2.401 282 C HA 0.441 4.975 4.460 0.123 0.000 0.365 282 C C 0.640 175.594 174.990 -0.060 0.000 1.250 282 C CA -0.776 58.208 59.018 -0.058 0.000 2.131 282 C CB -0.553 27.124 27.740 -0.105 0.000 2.445 282 C HN 0.673 nan 8.230 nan 0.000 0.550 283 H N 2.567 121.564 119.070 -0.121 0.000 3.157 283 H HA -0.040 4.589 4.556 0.123 0.000 0.299 283 H C 1.483 176.740 175.328 -0.118 0.000 0.961 283 H CA 1.781 57.763 56.048 -0.110 0.000 1.428 283 H CB 0.765 30.462 29.762 -0.109 0.000 1.459 283 H HN 0.995 nan 8.280 nan 0.000 0.566 284 E N 3.468 123.430 120.200 -0.397 0.000 2.273 284 E HA -0.183 4.240 4.350 0.123 0.000 0.198 284 E C 1.209 177.725 176.600 -0.139 0.000 1.002 284 E CA 1.333 57.572 56.400 -0.267 0.000 0.828 284 E CB 0.113 29.637 29.700 -0.295 0.000 0.747 284 E HN 0.549 nan 8.360 nan 0.000 0.491 285 A N 0.269 123.084 122.820 -0.009 0.000 2.259 285 A HA 0.215 4.609 4.320 0.123 0.000 0.213 285 A C 1.844 179.478 177.584 0.083 0.000 1.209 285 A CA 0.302 52.386 52.037 0.077 0.000 0.910 285 A CB 0.324 19.397 19.000 0.123 0.000 0.946 285 A HN 0.591 nan 8.150 nan 0.000 0.497 286 C N -2.632 116.739 119.300 0.118 0.000 3.865 286 C HA 0.585 5.118 4.460 0.123 0.000 0.297 286 C C 1.098 176.010 174.990 -0.130 0.000 1.758 286 C CA -0.415 58.582 59.018 -0.035 0.000 1.778 286 C CB -0.749 26.933 27.740 -0.096 0.000 3.158 286 C HN 0.492 nan 8.230 nan 0.000 0.598 287 G N 0.907 109.650 108.800 -0.095 0.000 2.476 287 G HA2 0.547 4.581 3.960 0.123 0.000 0.286 287 G HA3 0.547 4.581 3.960 0.123 0.000 0.286 287 G C -0.785 174.000 174.900 -0.192 0.000 1.177 287 G CA 0.128 45.116 45.100 -0.188 0.000 0.870 287 G HN 0.314 nan 8.290 nan 0.000 0.528 288 T N 0.375 114.785 114.554 -0.240 0.000 2.847 288 T HA 0.474 4.898 4.350 0.123 0.000 0.291 288 T C -0.309 174.336 174.700 -0.092 0.000 0.998 288 T CA -0.250 61.787 62.100 -0.106 0.000 0.967 288 T CB 1.417 70.287 68.868 0.002 0.000 0.954 288 T HN 0.465 nan 8.240 nan 0.000 0.441 289 S N 2.600 118.274 115.700 -0.042 0.000 2.451 289 S HA 0.677 5.221 4.470 0.123 0.000 0.301 289 S C -0.419 174.238 174.600 0.096 0.000 1.116 289 S CA -0.539 57.643 58.200 -0.030 0.000 1.093 289 S CB 0.513 63.665 63.200 -0.079 0.000 1.017 289 S HN 0.483 nan 8.310 nan 0.000 0.482 290 V N 6.643 126.516 119.914 -0.068 0.000 2.409 290 V HA 0.474 4.668 4.120 0.123 0.000 0.291 290 V C -0.231 175.911 176.094 0.081 0.000 1.020 290 V CA -0.643 61.650 62.300 -0.012 0.000 0.848 290 V CB 1.512 33.271 31.823 -0.106 0.000 0.990 290 V HN 0.810 nan 8.190 nan 0.000 0.430 291 I N 4.947 125.558 120.570 0.067 0.000 2.325 291 I HA 0.256 4.500 4.170 0.123 0.000 0.291 291 I C 0.654 176.811 176.117 0.066 0.000 1.019 291 I CA 0.077 61.410 61.300 0.055 0.000 1.302 291 I CB 1.634 39.598 38.000 -0.060 0.000 1.401 291 I HN 0.420 nan 8.210 nan 0.000 0.485 292 V N 5.133 125.117 119.914 0.117 0.000 3.219 292 V HA 0.163 4.357 4.120 0.123 0.000 0.240 292 V C 1.286 177.442 176.094 0.103 0.000 1.222 292 V CA 0.165 62.539 62.300 0.122 0.000 1.181 292 V CB 0.256 32.180 31.823 0.168 0.000 0.941 292 V HN 0.834 nan 8.190 nan 0.000 0.471 293 G N 1.008 109.874 108.800 0.110 0.000 2.380 293 G HA2 0.324 4.358 3.960 0.123 0.000 0.242 293 G HA3 0.324 4.358 3.960 0.123 0.000 0.242 293 G C -0.310 174.637 174.900 0.079 0.000 1.298 293 G CA 0.068 45.236 45.100 0.113 0.000 0.878 293 G HN 0.113 nan 8.290 nan 0.000 0.542 294 V N 6.354 126.332 119.914 0.108 0.000 2.427 294 V HA 0.170 4.363 4.120 0.123 0.000 0.268 294 V C -1.201 174.873 176.094 -0.033 0.000 1.046 294 V CA -1.072 61.259 62.300 0.052 0.000 0.970 294 V CB 0.998 32.895 31.823 0.124 0.000 1.001 294 V HN 0.697 nan 8.190 nan 0.000 0.476 295 P HA 0.277 nan 4.420 nan 0.000 0.274 295 P C -2.611 174.613 177.300 -0.127 0.000 1.231 295 P CA -1.661 61.392 63.100 -0.078 0.000 0.790 295 P CB 0.367 32.034 31.700 -0.056 0.000 0.951 296 P HA 0.052 nan 4.420 nan 0.000 0.268 296 P C -0.047 177.208 177.300 -0.076 0.000 1.205 296 P CA 0.045 63.068 63.100 -0.128 0.000 0.771 296 P CB 0.240 31.887 31.700 -0.088 0.000 0.858 297 A N 3.141 125.923 122.820 -0.064 0.000 2.587 297 A HA 0.090 4.484 4.320 0.123 0.000 0.233 297 A C 1.306 178.872 177.584 -0.029 0.000 1.049 297 A CA 0.889 52.903 52.037 -0.038 0.000 0.754 297 A CB -1.087 17.899 19.000 -0.024 0.000 0.977 297 A HN 0.615 nan 8.150 nan 0.000 0.509 298 S N -0.466 115.220 115.700 -0.025 0.000 3.225 298 S HA -0.196 4.348 4.470 0.123 0.000 0.308 298 S C 0.299 174.888 174.600 -0.019 0.000 1.270 298 S CA 1.801 59.989 58.200 -0.020 0.000 1.011 298 S CB -1.328 61.864 63.200 -0.014 0.000 1.138 298 S HN 0.907 nan 8.310 nan 0.000 0.661 299 Q N 1.282 121.068 119.800 -0.023 0.000 2.261 299 Q HA 0.599 5.012 4.340 0.123 0.000 0.252 299 Q C 0.066 176.057 176.000 -0.016 0.000 0.915 299 Q CA 0.196 55.989 55.803 -0.017 0.000 0.915 299 Q CB 0.729 29.455 28.738 -0.019 0.000 1.204 299 Q HN 0.531 nan 8.270 nan 0.000 0.421 300 N N 1.503 120.199 118.700 -0.006 0.000 2.370 300 N HA 0.524 5.338 4.740 0.123 0.000 0.303 300 N C -1.184 174.335 175.510 0.016 0.000 1.103 300 N CA -0.651 52.399 53.050 -0.000 0.000 0.848 300 N CB 1.358 39.845 38.487 0.001 0.000 1.235 300 N HN 0.303 nan 8.380 nan 0.000 0.496 301 L N 0.877 122.121 121.223 0.034 0.000 2.322 301 L HA 0.410 4.824 4.340 0.123 0.000 0.279 301 L C -0.061 176.850 176.870 0.068 0.000 1.036 301 L CA -0.422 54.459 54.840 0.069 0.000 0.807 301 L CB 1.711 43.856 42.059 0.143 0.000 1.226 301 L HN 0.446 nan 8.230 nan 0.000 0.433 302 S N 3.729 119.461 115.700 0.052 0.000 2.498 302 S HA 0.671 5.215 4.470 0.123 0.000 0.324 302 S C -0.662 173.958 174.600 0.033 0.000 1.071 302 S CA -0.620 57.603 58.200 0.038 0.000 1.113 302 S CB 0.198 63.409 63.200 0.018 0.000 0.976 302 S HN 0.379 nan 8.310 nan 0.000 0.462 303 I N 2.568 123.164 120.570 0.044 0.000 2.689 303 I HA 0.610 4.854 4.170 0.123 0.000 0.299 303 I C -0.325 175.790 176.117 -0.004 0.000 1.059 303 I CA -0.970 60.336 61.300 0.011 0.000 1.055 303 I CB 1.495 39.510 38.000 0.025 0.000 1.243 303 I HN 0.395 nan 8.210 nan 0.000 0.425 304 N N 5.334 124.012 118.700 -0.037 0.000 2.411 304 N HA 0.327 5.141 4.740 0.123 0.000 0.259 304 N C -1.901 173.586 175.510 -0.039 0.000 1.103 304 N CA -1.932 51.097 53.050 -0.035 0.000 0.954 304 N CB 1.411 39.869 38.487 -0.048 0.000 1.085 304 N HN 0.436 nan 8.380 nan 0.000 0.485 305 P HA -0.105 nan 4.420 nan 0.000 0.219 305 P C 1.663 178.945 177.300 -0.031 0.000 1.146 305 P CA 0.913 64.006 63.100 -0.011 0.000 0.808 305 P CB 0.239 31.941 31.700 0.003 0.000 0.779 306 M N -1.319 118.257 119.600 -0.040 0.000 2.202 306 M HA -0.121 4.433 4.480 0.123 0.000 0.262 306 M C 1.922 178.179 176.300 -0.071 0.000 1.063 306 M CA 1.458 56.729 55.300 -0.048 0.000 1.097 306 M CB -1.413 31.158 32.600 -0.048 0.000 1.382 306 M HN 0.052 nan 8.290 nan 0.000 0.413 307 L N -0.697 120.470 121.223 -0.094 0.000 2.187 307 L HA -0.227 4.187 4.340 0.123 0.000 0.213 307 L C 2.096 178.884 176.870 -0.137 0.000 1.100 307 L CA 0.874 55.632 54.840 -0.137 0.000 0.765 307 L CB -0.518 41.426 42.059 -0.190 0.000 0.904 307 L HN 0.314 nan 8.230 nan 0.000 0.437 308 L N -1.958 119.208 121.223 -0.095 0.000 2.408 308 L HA -0.043 4.371 4.340 0.123 0.000 0.215 308 L C 2.232 179.076 176.870 -0.043 0.000 1.081 308 L CA -0.088 54.712 54.840 -0.067 0.000 0.840 308 L CB -0.166 41.882 42.059 -0.018 0.000 1.002 308 L HN 0.138 nan 8.230 nan 0.000 0.468 309 L N 0.698 121.898 121.223 -0.039 0.000 2.127 309 L HA -0.182 4.232 4.340 0.123 0.000 0.211 309 L C 2.649 179.499 176.870 -0.033 0.000 1.089 309 L CA 2.246 57.069 54.840 -0.029 0.000 0.757 309 L CB -0.598 41.445 42.059 -0.026 0.000 0.899 309 L HN 0.405 nan 8.230 nan 0.000 0.434 310 T N -4.137 110.388 114.554 -0.048 0.000 2.962 310 T HA 0.132 4.556 4.350 0.123 0.000 0.270 310 T C 1.445 176.122 174.700 -0.038 0.000 1.088 310 T CA 0.823 62.894 62.100 -0.049 0.000 1.127 310 T CB -0.189 68.634 68.868 -0.075 0.000 0.883 310 T HN 0.523 nan 8.240 nan 0.000 0.493 311 G N 0.415 109.192 108.800 -0.038 0.000 2.559 311 G HA2 -0.076 3.958 3.960 0.123 0.000 0.202 311 G HA3 -0.076 3.958 3.960 0.123 0.000 0.202 311 G C 0.108 174.986 174.900 -0.036 0.000 0.992 311 G CA -0.678 44.406 45.100 -0.027 0.000 0.764 311 G HN 0.526 nan 8.290 nan 0.000 0.525 312 R N 0.582 121.048 120.500 -0.057 0.000 2.694 312 R HA 0.524 4.938 4.340 0.123 0.000 0.268 312 R C -0.452 175.828 176.300 -0.033 0.000 1.061 312 R CA 0.649 56.705 56.100 -0.074 0.000 1.133 312 R CB 0.524 30.745 30.300 -0.132 0.000 1.020 312 R HN 0.106 nan 8.270 nan 0.000 0.475 313 T N 2.049 116.591 114.554 -0.020 0.000 2.812 313 T HA 0.240 4.663 4.350 0.123 0.000 0.282 313 T C -1.528 173.250 174.700 0.129 0.000 0.990 313 T CA -0.481 61.648 62.100 0.048 0.000 0.960 313 T CB 0.790 69.680 68.868 0.037 0.000 0.948 313 T HN 0.396 nan 8.240 nan 0.000 0.438 314 W N 5.589 126.860 121.300 -0.048 0.000 2.600 314 W HA 0.634 5.368 4.660 0.123 0.000 0.325 314 W C -0.620 175.873 176.519 -0.044 0.000 1.034 314 W CA -1.597 55.716 57.345 -0.054 0.000 1.226 314 W CB 0.910 30.337 29.460 -0.054 0.000 1.379 314 W HN 0.729 nan 8.180 nan 0.000 0.466 315 K N 3.724 124.181 120.400 0.095 0.000 2.533 315 K HA 0.952 5.346 4.320 0.123 0.000 0.284 315 K C -0.543 175.986 176.600 -0.117 0.000 1.025 315 K CA -1.165 55.084 56.287 -0.063 0.000 0.900 315 K CB 1.612 34.113 32.500 0.001 0.000 1.519 315 K HN 0.508 nan 8.250 nan 0.000 0.432 316 G N -0.679 108.045 108.800 -0.127 0.000 2.725 316 G HA2 0.831 4.865 3.960 0.123 0.000 0.288 316 G HA3 0.831 4.865 3.960 0.123 0.000 0.288 316 G C -1.725 173.135 174.900 -0.066 0.000 1.399 316 G CA -0.578 44.461 45.100 -0.101 0.000 0.859 316 G HN 0.826 nan 8.290 nan 0.000 0.479 317 A N -1.153 121.649 122.820 -0.030 0.000 2.601 317 A HA 0.767 5.160 4.320 0.123 0.000 0.291 317 A C -1.653 175.958 177.584 0.045 0.000 1.075 317 A CA -0.446 51.585 52.037 -0.010 0.000 0.671 317 A CB 1.403 20.409 19.000 0.010 0.000 1.277 317 A HN 1.461 nan 8.150 nan 0.000 0.417 318 V N 1.034 121.000 119.914 0.087 0.000 2.628 318 V HA 0.524 4.718 4.120 0.123 0.000 0.306 318 V C 0.169 176.455 176.094 0.319 0.000 1.045 318 V CA 0.133 62.558 62.300 0.208 0.000 0.905 318 V CB 1.230 33.182 31.823 0.216 0.000 0.997 318 V HN 1.188 nan 8.190 nan 0.000 0.436 319 Y N 3.246 123.725 120.300 0.299 0.000 4.324 319 Y HA -0.269 4.355 4.550 0.123 0.000 0.224 319 Y C 1.495 177.522 175.900 0.212 0.000 1.113 319 Y CA 1.517 59.759 58.100 0.236 0.000 1.887 319 Y CB -1.246 37.196 38.460 -0.029 0.000 1.602 319 Y HN 1.278 nan 8.280 nan 0.000 0.654 320 G N -0.518 108.453 108.800 0.284 0.000 2.283 320 G HA2 0.063 4.097 3.960 0.123 0.000 0.280 320 G HA3 0.063 4.097 3.960 0.123 0.000 0.280 320 G C 1.696 176.479 174.900 -0.195 0.000 1.029 320 G CA 1.293 46.426 45.100 0.054 0.000 0.840 320 G HN 2.041 nan 8.290 nan 0.000 0.505 321 G N -2.249 106.513 108.800 -0.064 0.000 2.189 321 G HA2 -0.241 3.792 3.960 0.123 0.000 0.267 321 G HA3 -0.241 3.792 3.960 0.123 0.000 0.267 321 G C 0.376 175.177 174.900 -0.165 0.000 0.975 321 G CA 0.579 45.598 45.100 -0.134 0.000 0.644 321 G HN 1.180 nan 8.290 nan 0.000 0.537 322 F N 1.410 121.345 119.950 -0.024 0.000 2.456 322 F HA 0.435 5.035 4.527 0.123 0.000 0.358 322 F C 1.243 176.949 175.800 -0.157 0.000 1.095 322 F CA -0.356 57.578 58.000 -0.110 0.000 1.216 322 F CB 0.879 39.757 39.000 -0.205 0.000 1.125 322 F HN -0.105 nan 8.300 nan 0.000 0.549 323 K N 2.557 123.011 120.400 0.090 0.000 2.349 323 K HA 0.086 4.480 4.320 0.123 0.000 0.289 323 K C 1.224 177.773 176.600 -0.084 0.000 1.064 323 K CA 0.103 56.391 56.287 0.003 0.000 0.947 323 K CB 0.815 33.324 32.500 0.014 0.000 1.007 323 K HN 0.840 nan 8.250 nan 0.000 0.478 324 S N 3.738 119.332 115.700 -0.176 0.000 2.404 324 S HA -0.331 4.213 4.470 0.123 0.000 0.230 324 S C 1.884 176.369 174.600 -0.192 0.000 1.046 324 S CA 1.490 59.507 58.200 -0.304 0.000 1.135 324 S CB -0.213 62.887 63.200 -0.167 0.000 1.056 324 S HN 0.692 nan 8.310 nan 0.000 0.426 325 K N 1.049 121.389 120.400 -0.100 0.000 2.097 325 K HA -0.097 4.297 4.320 0.123 0.000 0.206 325 K C 2.374 178.935 176.600 -0.064 0.000 1.049 325 K CA 1.620 57.867 56.287 -0.066 0.000 0.933 325 K CB -0.132 32.345 32.500 -0.039 0.000 0.717 325 K HN 0.650 nan 8.250 nan 0.000 0.442 326 E N -1.210 118.955 120.200 -0.058 0.000 2.060 326 E HA -0.054 4.370 4.350 0.123 0.000 0.189 326 E C 2.008 178.574 176.600 -0.057 0.000 0.974 326 E CA 0.838 57.215 56.400 -0.038 0.000 0.808 326 E CB -0.044 29.649 29.700 -0.011 0.000 0.768 326 E HN 0.439 nan 8.360 nan 0.000 0.453 327 G N 1.730 110.480 108.800 -0.084 0.000 2.402 327 G HA2 -0.194 3.839 3.960 0.123 0.000 0.216 327 G HA3 -0.194 3.839 3.960 0.123 0.000 0.216 327 G C 1.555 176.278 174.900 -0.295 0.000 1.162 327 G CA 0.360 45.363 45.100 -0.162 0.000 0.777 327 G HN 0.045 nan 8.290 nan 0.000 0.539 328 I N 2.010 122.413 120.570 -0.279 0.000 2.127 328 I HA -0.098 4.146 4.170 0.123 0.000 0.241 328 I C 0.060 176.097 176.117 -0.133 0.000 1.075 328 I CA 1.241 62.403 61.300 -0.231 0.000 1.334 328 I CB -1.996 35.900 38.000 -0.174 0.000 1.040 328 I HN 0.110 nan 8.210 nan 0.000 0.405 329 P HA -0.197 nan 4.420 nan 0.000 0.215 329 P C 1.741 179.019 177.300 -0.036 0.000 1.153 329 P CA 1.604 64.673 63.100 -0.051 0.000 0.853 329 P CB -0.195 31.481 31.700 -0.039 0.000 0.788 330 K N -0.001 120.372 120.400 -0.044 0.000 2.026 330 K HA -0.149 4.245 4.320 0.123 0.000 0.208 330 K C 1.858 178.462 176.600 0.007 0.000 1.048 330 K CA 1.530 57.809 56.287 -0.013 0.000 0.929 330 K CB -1.242 31.256 32.500 -0.005 0.000 0.713 330 K HN 0.040 nan 8.250 nan 0.000 0.439 331 L N 1.583 122.781 121.223 -0.042 0.000 2.131 331 L HA -0.090 4.324 4.340 0.123 0.000 0.210 331 L C 2.491 179.443 176.870 0.136 0.000 1.092 331 L CA 0.994 55.856 54.840 0.036 0.000 0.759 331 L CB -0.550 41.430 42.059 -0.132 0.000 0.903 331 L HN -0.025 nan 8.230 nan 0.000 0.435 332 V N -0.670 119.272 119.914 0.047 0.000 2.427 332 V HA -0.240 3.954 4.120 0.123 0.000 0.248 332 V C 2.674 178.810 176.094 0.070 0.000 1.051 332 V CA 1.358 63.690 62.300 0.053 0.000 1.048 332 V CB -1.017 30.803 31.823 -0.005 0.000 0.666 332 V HN 0.517 nan 8.190 nan 0.000 0.456 333 A N -0.002 122.839 122.820 0.035 0.000 1.902 333 A HA -0.243 4.150 4.320 0.123 0.000 0.217 333 A C 1.964 179.540 177.584 -0.014 0.000 1.181 333 A CA 2.013 54.056 52.037 0.010 0.000 0.623 333 A CB -0.622 18.382 19.000 0.007 0.000 0.818 333 A HN 0.518 nan 8.150 nan 0.000 0.443 334 D N -1.101 119.315 120.400 0.028 0.000 2.149 334 D HA -0.138 4.575 4.640 0.123 0.000 0.198 334 D C 1.544 177.674 176.300 -0.285 0.000 0.990 334 D CA 1.236 55.235 54.000 -0.001 0.000 0.839 334 D CB -0.418 40.515 40.800 0.221 0.000 0.948 334 D HN 0.500 nan 8.370 nan 0.000 0.460 335 F N 0.957 120.577 119.950 -0.550 0.000 2.102 335 F HA -0.173 4.428 4.527 0.124 0.000 0.298 335 F C 2.146 177.640 175.800 -0.509 0.000 1.105 335 F CA 1.191 58.614 58.000 -0.961 0.000 1.239 335 F CB -0.146 38.450 39.000 -0.674 0.000 0.991 335 F HN -0.179 nan 8.300 nan 0.000 0.474 336 M N 0.406 119.840 119.600 -0.276 0.000 2.202 336 M HA -0.122 4.432 4.480 0.123 0.000 0.262 336 M C 2.147 178.266 176.300 -0.301 0.000 1.063 336 M CA 1.527 56.675 55.300 -0.253 0.000 1.097 336 M CB -1.753 30.806 32.600 -0.068 0.000 1.382 336 M HN 0.337 nan 8.290 nan 0.000 0.413 337 A N -0.255 122.406 122.820 -0.265 0.000 2.276 337 A HA 0.033 4.427 4.320 0.123 0.000 0.212 337 A C 0.857 178.286 177.584 -0.259 0.000 1.230 337 A CA 0.152 52.066 52.037 -0.205 0.000 0.844 337 A CB -0.264 18.662 19.000 -0.123 0.000 0.860 337 A HN 0.438 nan 8.150 nan 0.000 0.486 338 K N -1.206 118.940 120.400 -0.423 0.000 3.349 338 K HA -0.250 4.144 4.320 0.123 0.000 0.310 338 K C 0.770 177.184 176.600 -0.310 0.000 1.267 338 K CA 1.475 57.512 56.287 -0.416 0.000 0.920 338 K CB -1.758 30.584 32.500 -0.263 0.000 1.240 338 K HN 0.687 nan 8.250 nan 0.000 0.453 339 K N 0.463 120.687 120.400 -0.293 0.000 2.281 339 K HA -0.098 4.295 4.320 0.123 0.000 0.203 339 K C 0.555 177.191 176.600 0.060 0.000 1.046 339 K CA 1.606 57.847 56.287 -0.077 0.000 0.938 339 K CB 0.104 32.624 32.500 0.034 0.000 0.737 339 K HN 0.306 nan 8.250 nan 0.000 0.458 340 F N -4.177 115.725 119.950 -0.079 0.000 2.741 340 F HA 0.474 5.074 4.527 0.122 0.000 0.311 340 F C -1.074 174.665 175.800 -0.101 0.000 1.149 340 F CA -1.338 56.637 58.000 -0.041 0.000 0.930 340 F CB 1.082 40.084 39.000 0.003 0.000 1.312 340 F HN -0.361 nan 8.300 nan 0.000 0.450 341 S N 0.749 116.565 115.700 0.193 0.000 2.536 341 S HA 0.700 5.244 4.470 0.123 0.000 0.298 341 S C -0.274 174.477 174.600 0.252 0.000 1.083 341 S CA -0.746 57.527 58.200 0.122 0.000 0.995 341 S CB 1.475 64.701 63.200 0.044 0.000 1.058 341 S HN 0.809 nan 8.310 nan 0.000 0.488 342 L N 2.926 124.310 121.223 0.268 0.000 2.693 342 L HA 0.268 4.682 4.340 0.123 0.000 0.235 342 L C 1.087 178.011 176.870 0.091 0.000 1.127 342 L CA 0.152 55.066 54.840 0.125 0.000 0.914 342 L CB -0.139 41.916 42.059 -0.006 0.000 1.193 342 L HN 0.595 nan 8.230 nan 0.000 0.502 343 D N 1.388 121.848 120.400 0.100 0.000 2.158 343 D HA -0.215 4.498 4.640 0.123 0.000 0.197 343 D C 2.247 178.575 176.300 0.048 0.000 0.995 343 D CA 1.552 55.589 54.000 0.061 0.000 0.846 343 D CB 0.153 40.982 40.800 0.049 0.000 0.941 343 D HN 0.348 nan 8.370 nan 0.000 0.456 344 A N -0.134 122.723 122.820 0.061 0.000 2.014 344 A HA -0.046 4.348 4.320 0.123 0.000 0.218 344 A C 2.036 179.655 177.584 0.058 0.000 1.163 344 A CA 0.695 52.766 52.037 0.056 0.000 0.652 344 A CB -0.442 18.599 19.000 0.069 0.000 0.808 344 A HN 0.204 nan 8.150 nan 0.000 0.449 345 L N -0.489 120.776 121.223 0.070 0.000 2.131 345 L HA 0.082 4.496 4.340 0.123 0.000 0.206 345 L C 0.453 177.354 176.870 0.052 0.000 1.087 345 L CA 0.379 55.262 54.840 0.072 0.000 0.767 345 L CB -0.395 41.720 42.059 0.093 0.000 0.917 345 L HN 0.228 nan 8.230 nan 0.000 0.441 346 I N 1.249 121.842 120.570 0.038 0.000 2.311 346 I HA -0.039 4.205 4.170 0.123 0.000 0.297 346 I C 1.390 177.513 176.117 0.009 0.000 1.131 346 I CA -0.024 61.292 61.300 0.027 0.000 1.289 346 I CB 0.637 38.646 38.000 0.015 0.000 1.446 346 I HN 0.219 nan 8.210 nan 0.000 0.524 347 T N 1.253 115.823 114.554 0.026 0.000 3.051 347 T HA 0.133 4.556 4.350 0.123 0.000 0.255 347 T C 0.742 175.272 174.700 -0.283 0.000 1.085 347 T CA 0.503 62.558 62.100 -0.076 0.000 1.109 347 T CB 0.100 68.971 68.868 0.005 0.000 0.921 347 T HN 0.452 nan 8.240 nan 0.000 0.488 348 H N -0.234 118.821 119.070 -0.025 0.000 2.851 348 H HA 0.648 5.277 4.556 0.123 0.000 0.372 348 H C -1.597 173.712 175.328 -0.030 0.000 1.158 348 H CA -0.842 55.188 56.048 -0.030 0.000 1.159 348 H CB 2.656 32.392 29.762 -0.043 0.000 1.757 348 H HN -0.000 nan 8.280 nan 0.000 0.546 349 V N 4.158 124.122 119.914 0.083 0.000 2.482 349 V HA 0.367 4.560 4.120 0.123 0.000 0.295 349 V C -0.367 175.744 176.094 0.028 0.000 1.026 349 V CA -0.541 61.783 62.300 0.040 0.000 0.856 349 V CB 1.902 33.737 31.823 0.019 0.000 1.001 349 V HN 0.461 nan 8.190 nan 0.000 0.424 350 L N 6.172 127.398 121.223 0.005 0.000 2.371 350 L HA 0.658 5.071 4.340 0.123 0.000 0.262 350 L C -2.511 174.333 176.870 -0.043 0.000 1.006 350 L CA -2.000 52.827 54.840 -0.022 0.000 0.818 350 L CB 3.427 45.458 42.059 -0.047 0.000 1.354 350 L HN 0.375 nan 8.230 nan 0.000 0.415 351 P HA -0.008 nan 4.420 nan 0.000 0.274 351 P C 0.634 177.861 177.300 -0.122 0.000 1.231 351 P CA -0.278 62.781 63.100 -0.068 0.000 0.790 351 P CB 0.750 32.419 31.700 -0.052 0.000 0.951 352 F N 3.121 122.832 119.950 -0.399 0.000 2.111 352 F HA -0.277 4.315 4.527 0.109 0.000 0.300 352 F C 1.580 177.156 175.800 -0.372 0.000 1.088 352 F CA 2.119 59.780 58.000 -0.566 0.000 1.243 352 F CB -0.855 37.504 39.000 -1.069 0.000 0.996 352 F HN 0.302 nan 8.300 nan 0.000 0.483 353 E N 0.069 120.012 120.200 -0.430 0.000 2.333 353 E HA -0.164 4.260 4.350 0.123 0.000 0.198 353 E C 1.435 177.820 176.600 -0.358 0.000 1.007 353 E CA 1.228 57.360 56.400 -0.448 0.000 0.845 353 E CB -0.353 29.221 29.700 -0.210 0.000 0.766 353 E HN 0.426 nan 8.360 nan 0.000 0.507 354 K N 0.393 120.622 120.400 -0.285 0.000 2.500 354 K HA 0.206 4.599 4.320 0.123 0.000 0.206 354 K C 1.350 177.816 176.600 -0.222 0.000 1.034 354 K CA -0.177 55.988 56.287 -0.203 0.000 1.179 354 K CB 0.066 32.488 32.500 -0.129 0.000 0.884 354 K HN 0.158 nan 8.250 nan 0.000 0.493 355 I N 1.259 121.615 120.570 -0.357 0.000 2.236 355 I HA -0.407 3.837 4.170 0.123 0.000 0.249 355 I C 1.424 177.462 176.117 -0.132 0.000 1.102 355 I CA 1.483 62.566 61.300 -0.362 0.000 1.365 355 I CB 0.105 37.676 38.000 -0.715 0.000 1.051 355 I HN 0.353 nan 8.210 nan 0.000 0.420 356 N N 0.491 119.126 118.700 -0.107 0.000 2.244 356 N HA -0.236 4.577 4.740 0.123 0.000 0.183 356 N C 1.710 177.251 175.510 0.050 0.000 1.016 356 N CA 1.322 54.391 53.050 0.032 0.000 0.866 356 N CB -0.231 38.263 38.487 0.012 0.000 0.980 356 N HN 0.562 nan 8.380 nan 0.000 0.430 357 E N 0.381 120.566 120.200 -0.023 0.000 2.150 357 E HA -0.073 4.351 4.350 0.123 0.000 0.193 357 E C 1.888 178.446 176.600 -0.069 0.000 0.985 357 E CA 0.805 57.182 56.400 -0.038 0.000 0.814 357 E CB -0.061 29.603 29.700 -0.060 0.000 0.752 357 E HN 0.322 nan 8.360 nan 0.000 0.466 358 G N 0.172 108.923 108.800 -0.081 0.000 2.404 358 G HA2 -0.236 3.798 3.960 0.123 0.000 0.215 358 G HA3 -0.236 3.798 3.960 0.123 0.000 0.215 358 G C 1.166 175.934 174.900 -0.221 0.000 1.174 358 G CA 0.403 45.402 45.100 -0.169 0.000 0.780 358 G HN 0.218 nan 8.290 nan 0.000 0.537 359 F N 1.376 121.193 119.950 -0.222 0.000 2.293 359 F HA 0.044 4.647 4.527 0.127 0.000 0.300 359 F C 2.336 177.866 175.800 -0.450 0.000 1.086 359 F CA 1.048 58.862 58.000 -0.309 0.000 1.375 359 F CB 0.017 38.954 39.000 -0.105 0.000 1.045 359 F HN 0.070 nan 8.300 nan 0.000 0.516 360 D N 0.045 120.441 120.400 -0.006 0.000 2.144 360 D HA -0.096 4.618 4.640 0.123 0.000 0.200 360 D C 2.474 178.739 176.300 -0.057 0.000 0.978 360 D CA 0.907 54.940 54.000 0.056 0.000 0.833 360 D CB -0.316 40.531 40.800 0.078 0.000 0.961 360 D HN 0.233 nan 8.370 nan 0.000 0.470 361 L N 0.218 121.345 121.223 -0.160 0.000 2.046 361 L HA -0.171 4.243 4.340 0.123 0.000 0.208 361 L C 2.432 179.181 176.870 -0.201 0.000 1.077 361 L CA 0.480 55.186 54.840 -0.224 0.000 0.747 361 L CB -0.329 41.481 42.059 -0.414 0.000 0.896 361 L HN 0.080 nan 8.230 nan 0.000 0.432 362 L N -0.434 120.623 121.223 -0.277 0.000 1.994 362 L HA -0.250 4.163 4.340 0.123 0.000 0.208 362 L C 2.465 179.265 176.870 -0.117 0.000 1.071 362 L CA 1.951 56.639 54.840 -0.253 0.000 0.745 362 L CB -0.598 41.219 42.059 -0.403 0.000 0.892 362 L HN 0.234 nan 8.230 nan 0.000 0.431 363 H N -1.307 117.758 119.070 -0.007 0.000 2.387 363 H HA -0.121 4.508 4.556 0.122 0.000 0.299 363 H C 2.260 177.591 175.328 0.007 0.000 1.099 363 H CA 1.299 57.360 56.048 0.020 0.000 1.315 363 H CB -0.163 29.626 29.762 0.046 0.000 1.380 363 H HN 0.546 nan 8.280 nan 0.000 0.513 364 S N -0.419 115.340 115.700 0.098 0.000 2.522 364 S HA 0.066 4.609 4.470 0.123 0.000 0.227 364 S C 1.880 176.495 174.600 0.025 0.000 0.986 364 S CA 0.378 58.609 58.200 0.051 0.000 0.929 364 S CB 0.052 63.266 63.200 0.024 0.000 0.769 364 S HN 0.702 nan 8.310 nan 0.000 0.529 365 G N 1.404 110.210 108.800 0.011 0.000 2.160 365 G HA2 -0.234 3.800 3.960 0.123 0.000 0.244 365 G HA3 -0.234 3.800 3.960 0.123 0.000 0.244 365 G C 0.733 175.633 174.900 -0.001 0.000 1.022 365 G CA 0.415 45.517 45.100 0.004 0.000 0.741 365 G HN 0.403 nan 8.290 nan 0.000 0.508 366 K N -0.035 120.359 120.400 -0.010 0.000 2.361 366 K HA 0.197 4.591 4.320 0.123 0.000 0.194 366 K C 1.505 178.159 176.600 0.089 0.000 1.032 366 K CA 1.093 57.395 56.287 0.025 0.000 1.048 366 K CB 0.376 32.885 32.500 0.015 0.000 0.842 366 K HN 0.778 nan 8.250 nan 0.000 0.526 367 S N -1.077 114.626 115.700 0.005 0.000 2.689 367 S HA 0.559 5.102 4.470 0.123 0.000 0.306 367 S C 1.045 175.670 174.600 0.042 0.000 1.104 367 S CA -0.895 57.344 58.200 0.066 0.000 0.973 367 S CB 1.666 64.774 63.200 -0.153 0.000 1.121 367 S HN -0.070 nan 8.310 nan 0.000 0.523 368 I N -0.443 120.171 120.570 0.073 0.000 4.412 368 I HA 0.361 4.605 4.170 0.123 0.000 0.236 368 I C 0.327 176.454 176.117 0.017 0.000 1.046 368 I CA -0.376 60.950 61.300 0.043 0.000 1.677 368 I CB 0.122 38.158 38.000 0.060 0.000 1.542 368 I HN 0.336 nan 8.210 nan 0.000 0.459 369 R N 1.447 121.969 120.500 0.037 0.000 2.437 369 R HA 0.468 4.882 4.340 0.123 0.000 0.310 369 R C -1.248 175.067 176.300 0.025 0.000 0.955 369 R CA -0.395 55.709 56.100 0.006 0.000 0.851 369 R CB 1.519 31.830 30.300 0.018 0.000 1.161 369 R HN 0.132 nan 8.270 nan 0.000 0.446 370 T N 2.557 117.092 114.554 -0.031 0.000 2.758 370 T HA 0.360 4.784 4.350 0.123 0.000 0.285 370 T C -0.098 174.588 174.700 -0.024 0.000 0.981 370 T CA -0.411 61.680 62.100 -0.014 0.000 0.965 370 T CB 1.529 70.327 68.868 -0.117 0.000 0.927 370 T HN 0.089 nan 8.240 nan 0.000 0.448 371 V N 5.404 125.327 119.914 0.014 0.000 2.481 371 V HA 0.456 4.650 4.120 0.123 0.000 0.286 371 V C -0.069 176.042 176.094 0.029 0.000 1.042 371 V CA -0.777 61.539 62.300 0.026 0.000 0.928 371 V CB 1.328 33.169 31.823 0.030 0.000 0.986 371 V HN 0.708 nan 8.190 nan 0.000 0.462 372 L N 4.850 126.109 121.223 0.060 0.000 2.296 372 L HA 0.592 5.006 4.340 0.123 0.000 0.286 372 L C 0.412 177.343 176.870 0.101 0.000 1.023 372 L CA -0.349 54.514 54.840 0.039 0.000 0.812 372 L CB 1.914 43.990 42.059 0.030 0.000 1.223 372 L HN 0.771 nan 8.230 nan 0.000 0.421 373 T N -1.207 113.370 114.554 0.038 0.000 2.929 373 T HA 0.674 5.098 4.350 0.123 0.000 0.284 373 T C -0.319 174.391 174.700 0.016 0.000 1.014 373 T CA -0.530 61.639 62.100 0.116 0.000 1.051 373 T CB 1.449 70.361 68.868 0.074 0.000 1.028 373 T HN 0.099 nan 8.240 nan 0.000 0.485 374 F N 0.000 119.937 119.950 -0.021 0.000 2.286 374 F HA 0.000 4.596 4.527 0.116 0.000 0.279 374 F CA 0.000 57.971 58.000 -0.049 0.000 1.383 374 F CB 0.000 38.898 39.000 -0.171 0.000 1.145 374 F HN 0.000 nan 8.300 nan 0.000 0.574