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 1u3u_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 0.000 174.580 174.600 -0.034 0.000 1.055 1 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 1 S CB 0.000 63.190 63.200 -0.016 0.000 0.593 2 T N -1.689 112.838 114.554 -0.045 0.000 2.980 2 T HA 0.572 5.021 4.350 0.165 0.000 0.252 2 T C 0.931 175.588 174.700 -0.072 0.000 0.962 2 T CA 0.528 62.580 62.100 -0.079 0.000 0.932 2 T CB -0.230 68.558 68.868 -0.132 0.000 1.188 2 T HN 1.667 nan 8.240 nan 0.000 0.500 3 A N 1.143 123.934 122.820 -0.048 0.000 2.546 3 A HA 0.506 4.925 4.320 0.165 0.000 0.243 3 A C 1.794 179.352 177.584 -0.043 0.000 1.063 3 A CA 0.581 52.593 52.037 -0.042 0.000 0.757 3 A CB -1.180 17.802 19.000 -0.029 0.000 0.991 3 A HN 1.660 nan 8.150 nan 0.000 0.503 4 G N 1.823 110.596 108.800 -0.046 0.000 2.179 4 G HA2 -0.247 3.812 3.960 0.165 0.000 0.260 4 G HA3 -0.247 3.812 3.960 0.165 0.000 0.260 4 G C 0.230 175.103 174.900 -0.044 0.000 0.977 4 G CA 0.963 46.038 45.100 -0.043 0.000 0.641 4 G HN 0.905 nan 8.290 nan 0.000 0.533 5 K N -0.102 120.266 120.400 -0.053 0.000 2.221 5 K HA 0.673 5.092 4.320 0.165 0.000 0.243 5 K C 0.245 176.806 176.600 -0.065 0.000 0.968 5 K CA -1.024 55.231 56.287 -0.053 0.000 0.846 5 K CB 2.707 35.175 32.500 -0.054 0.000 1.141 5 K HN 0.008 nan 8.250 nan 0.000 0.434 6 V N 2.970 122.853 119.914 -0.051 0.000 2.655 6 V HA 0.055 4.274 4.120 0.165 0.000 0.300 6 V C 0.315 176.366 176.094 -0.072 0.000 1.044 6 V CA 0.156 62.427 62.300 -0.049 0.000 1.095 6 V CB 0.162 31.971 31.823 -0.023 0.000 0.952 6 V HN 0.548 nan 8.190 nan 0.000 0.485 7 I N 5.410 125.921 120.570 -0.099 0.000 2.359 7 I HA 0.372 4.641 4.170 0.165 0.000 0.294 7 I C 0.206 176.286 176.117 -0.063 0.000 0.987 7 I CA -0.523 60.683 61.300 -0.156 0.000 1.225 7 I CB 1.323 39.105 38.000 -0.364 0.000 1.366 7 I HN 0.537 nan 8.210 nan 0.000 0.466 8 K N 6.106 126.483 120.400 -0.038 0.000 2.213 8 K HA 0.583 5.002 4.320 0.165 0.000 0.270 8 K C -0.823 175.811 176.600 0.057 0.000 1.002 8 K CA -0.485 55.818 56.287 0.026 0.000 0.868 8 K CB 1.492 34.010 32.500 0.029 0.000 1.093 8 K HN 0.787 nan 8.250 nan 0.000 0.454 9 C N -0.065 119.302 119.300 0.111 0.000 3.292 9 C HA 0.527 5.086 4.460 0.165 0.000 0.369 9 C C -1.445 173.650 174.990 0.175 0.000 1.664 9 C CA -1.282 57.838 59.018 0.169 0.000 1.204 9 C CB 0.961 28.868 27.740 0.278 0.000 1.978 9 C HN 0.713 nan 8.230 nan 0.000 0.435 10 K N 1.000 121.526 120.400 0.211 0.000 2.123 10 K HA 0.802 5.221 4.320 0.165 0.000 0.259 10 K C -0.381 176.397 176.600 0.298 0.000 0.960 10 K CA 0.065 56.500 56.287 0.246 0.000 0.872 10 K CB 1.928 34.604 32.500 0.292 0.000 1.079 10 K HN 1.132 nan 8.250 nan 0.000 0.440 11 A N 0.835 123.829 122.820 0.291 0.000 2.587 11 A HA 0.700 5.119 4.320 0.165 0.000 0.293 11 A C -1.624 176.134 177.584 0.289 0.000 1.087 11 A CA -0.846 51.377 52.037 0.311 0.000 0.692 11 A CB 1.698 20.724 19.000 0.042 0.000 1.291 11 A HN 0.679 nan 8.150 nan 0.000 0.407 12 A N 0.878 123.914 122.820 0.360 0.000 2.260 12 A HA 0.598 5.017 4.320 0.165 0.000 0.312 12 A C -0.489 177.161 177.584 0.111 0.000 1.321 12 A CA -0.303 51.803 52.037 0.115 0.000 0.928 12 A CB -0.138 18.778 19.000 -0.140 0.000 1.158 12 A HN 1.197 nan 8.150 nan 0.000 0.542 13 V N 3.653 123.564 119.914 -0.005 0.000 2.427 13 V HA 0.322 4.541 4.120 0.165 0.000 0.286 13 V C -0.280 175.660 176.094 -0.256 0.000 1.034 13 V CA -0.521 61.622 62.300 -0.261 0.000 0.893 13 V CB 1.432 32.841 31.823 -0.690 0.000 0.982 13 V HN 0.776 nan 8.190 nan 0.000 0.452 14 L N 4.632 125.702 121.223 -0.256 0.000 2.264 14 L HA 0.425 4.864 4.340 0.165 0.000 0.287 14 L C 0.027 176.746 176.870 -0.251 0.000 1.039 14 L CA 0.290 54.974 54.840 -0.260 0.000 0.829 14 L CB 0.735 42.635 42.059 -0.265 0.000 1.211 14 L HN 0.737 nan 8.230 nan 0.000 0.427 15 W N 2.489 123.750 121.300 -0.064 0.000 2.576 15 W HA 0.196 4.956 4.660 0.166 0.000 0.270 15 W C 0.776 177.267 176.519 -0.046 0.000 1.255 15 W CA -0.053 57.272 57.345 -0.034 0.000 1.314 15 W CB 0.467 29.911 29.460 -0.028 0.000 1.101 15 W HN 0.497 nan 8.180 nan 0.000 0.595 16 E N 0.003 120.278 120.200 0.125 0.000 2.372 16 E HA 0.278 4.727 4.350 0.165 0.000 0.279 16 E C -0.501 176.073 176.600 -0.043 0.000 0.946 16 E CA -0.781 55.647 56.400 0.046 0.000 0.769 16 E CB 1.872 31.605 29.700 0.054 0.000 1.230 16 E HN -0.203 nan 8.360 nan 0.000 0.442 17 V N 1.384 121.269 119.914 -0.049 0.000 3.139 17 V HA 0.233 4.452 4.120 0.165 0.000 0.307 17 V C 0.245 176.290 176.094 -0.082 0.000 1.095 17 V CA 0.117 62.369 62.300 -0.080 0.000 1.160 17 V CB 0.499 32.290 31.823 -0.052 0.000 1.003 17 V HN 0.984 nan 8.190 nan 0.000 0.489 18 K N -0.291 120.047 120.400 -0.103 0.000 3.129 18 K HA -0.152 4.267 4.320 0.165 0.000 0.273 18 K C -0.160 176.382 176.600 -0.097 0.000 1.123 18 K CA 1.067 57.301 56.287 -0.090 0.000 0.800 18 K CB -1.045 31.421 32.500 -0.057 0.000 1.238 18 K HN 0.811 nan 8.250 nan 0.000 0.492 19 K N -0.397 119.917 120.400 -0.144 0.000 2.444 19 K HA 0.491 4.910 4.320 0.165 0.000 0.252 19 K C -2.652 173.811 176.600 -0.228 0.000 0.993 19 K CA -2.155 54.053 56.287 -0.132 0.000 0.847 19 K CB 1.448 33.898 32.500 -0.082 0.000 1.340 19 K HN -0.256 nan 8.250 nan 0.000 0.446 20 P HA 0.215 nan 4.420 nan 0.000 0.272 20 P C -0.465 176.691 177.300 -0.240 0.000 1.240 20 P CA -0.214 62.778 63.100 -0.181 0.000 0.791 20 P CB 0.273 31.939 31.700 -0.056 0.000 0.978 21 F N -0.304 119.538 119.950 -0.180 0.000 2.450 21 F HA 0.268 4.893 4.527 0.164 0.000 0.339 21 F C 1.368 177.109 175.800 -0.099 0.000 1.146 21 F CA 0.510 58.404 58.000 -0.178 0.000 1.267 21 F CB 0.537 39.364 39.000 -0.290 0.000 1.178 21 F HN 0.089 nan 8.300 nan 0.000 0.585 22 S N 3.608 119.402 115.700 0.157 0.000 2.498 22 S HA 0.496 5.065 4.470 0.165 0.000 0.317 22 S C -0.670 173.992 174.600 0.104 0.000 1.090 22 S CA -0.849 57.442 58.200 0.151 0.000 1.089 22 S CB 0.113 63.502 63.200 0.316 0.000 0.997 22 S HN 0.362 nan 8.310 nan 0.000 0.470 23 I N 5.441 126.030 120.570 0.032 0.000 2.421 23 I HA 0.304 4.573 4.170 0.165 0.000 0.291 23 I C 0.609 176.777 176.117 0.086 0.000 1.089 23 I CA 0.242 61.544 61.300 0.004 0.000 1.354 23 I CB -0.042 37.904 38.000 -0.090 0.000 1.413 23 I HN 0.655 nan 8.210 nan 0.000 0.513 24 E N 4.550 124.823 120.200 0.123 0.000 2.320 24 E HA 0.368 4.817 4.350 0.165 0.000 0.264 24 E C -0.985 175.698 176.600 0.139 0.000 0.923 24 E CA -0.850 55.642 56.400 0.153 0.000 0.796 24 E CB 1.946 31.772 29.700 0.209 0.000 1.262 24 E HN 0.322 nan 8.360 nan 0.000 0.428 25 D N 1.370 121.850 120.400 0.133 0.000 2.277 25 D HA 0.272 5.011 4.640 0.165 0.000 0.249 25 D C -0.139 176.234 176.300 0.123 0.000 1.134 25 D CA -0.110 53.962 54.000 0.121 0.000 0.863 25 D CB 1.272 42.134 40.800 0.102 0.000 1.143 25 D HN 0.195 nan 8.370 nan 0.000 0.458 26 V N -0.133 119.852 119.914 0.118 0.000 3.074 26 V HA 0.721 4.940 4.120 0.165 0.000 0.314 26 V C -0.512 175.658 176.094 0.126 0.000 1.117 26 V CA -0.984 61.386 62.300 0.117 0.000 1.014 26 V CB 2.251 34.126 31.823 0.087 0.000 1.057 26 V HN 0.189 nan 8.190 nan 0.000 0.438 27 E N 0.972 121.255 120.200 0.138 0.000 2.171 27 E HA 0.691 5.140 4.350 0.165 0.000 0.271 27 E C -1.147 175.545 176.600 0.153 0.000 0.916 27 E CA -0.518 55.950 56.400 0.113 0.000 0.774 27 E CB 2.100 31.847 29.700 0.079 0.000 1.128 27 E HN 0.667 nan 8.360 nan 0.000 0.403 28 V N 2.482 122.459 119.914 0.105 0.000 2.334 28 V HA 0.601 4.820 4.120 0.165 0.000 0.281 28 V C 0.228 176.304 176.094 -0.030 0.000 1.016 28 V CA -1.031 61.306 62.300 0.062 0.000 0.832 28 V CB 1.222 33.109 31.823 0.106 0.000 0.999 28 V HN 0.850 nan 8.190 nan 0.000 0.439 29 A N 8.398 131.180 122.820 -0.063 0.000 2.406 29 A HA 0.607 5.026 4.320 0.165 0.000 0.243 29 A C -2.012 175.529 177.584 -0.072 0.000 1.082 29 A CA -0.926 51.075 52.037 -0.060 0.000 0.786 29 A CB -0.154 18.812 19.000 -0.057 0.000 1.029 29 A HN 0.642 nan 8.150 nan 0.000 0.495 30 P HA 0.215 nan 4.420 nan 0.000 0.272 30 P C -2.689 174.575 177.300 -0.060 0.000 1.230 30 P CA -1.225 61.839 63.100 -0.060 0.000 0.788 30 P CB -0.281 31.387 31.700 -0.054 0.000 0.949 31 P HA 0.149 nan 4.420 nan 0.000 0.271 31 P C -0.067 177.197 177.300 -0.059 0.000 1.216 31 P CA 0.211 63.279 63.100 -0.053 0.000 0.771 31 P CB 0.949 32.624 31.700 -0.041 0.000 0.864 32 K N 1.474 121.839 120.400 -0.057 0.000 2.440 32 K HA 0.497 4.916 4.320 0.165 0.000 0.252 32 K C 0.556 177.104 176.600 -0.087 0.000 1.044 32 K CA -0.736 55.514 56.287 -0.061 0.000 0.962 32 K CB 0.239 32.713 32.500 -0.043 0.000 1.269 32 K HN 0.496 nan 8.250 nan 0.000 0.505 33 A N 0.517 123.267 122.820 -0.117 0.000 2.540 33 A HA 0.050 4.469 4.320 0.165 0.000 0.239 33 A C -0.546 176.945 177.584 -0.155 0.000 1.061 33 A CA 0.332 52.202 52.037 -0.278 0.000 0.758 33 A CB -0.936 17.872 19.000 -0.320 0.000 0.991 33 A HN 0.794 nan 8.150 nan 0.000 0.502 34 Y N -0.996 119.288 120.300 -0.027 0.000 4.177 34 Y HA -0.225 4.425 4.550 0.166 0.000 0.227 34 Y C 0.430 176.311 175.900 -0.031 0.000 1.154 34 Y CA 1.244 59.327 58.100 -0.027 0.000 1.887 34 Y CB -2.051 36.392 38.460 -0.028 0.000 1.594 34 Y HN 0.815 nan 8.280 nan 0.000 0.668 35 E N -0.387 119.834 120.200 0.036 0.000 2.299 35 E HA 0.784 5.233 4.350 0.165 0.000 0.265 35 E C -0.872 175.727 176.600 -0.000 0.000 0.911 35 E CA -1.239 55.169 56.400 0.014 0.000 0.789 35 E CB 2.896 32.587 29.700 -0.016 0.000 1.246 35 E HN -0.051 nan 8.360 nan 0.000 0.427 36 V N 1.734 121.651 119.914 0.005 0.000 2.577 36 V HA 0.387 4.606 4.120 0.165 0.000 0.303 36 V C -0.512 175.591 176.094 0.014 0.000 1.042 36 V CA -0.796 61.509 62.300 0.008 0.000 0.872 36 V CB 1.730 33.562 31.823 0.015 0.000 0.998 36 V HN 0.542 nan 8.190 nan 0.000 0.423 37 R N 4.403 124.914 120.500 0.019 0.000 2.265 37 R HA 0.757 5.196 4.340 0.165 0.000 0.319 37 R C -1.225 175.121 176.300 0.076 0.000 1.006 37 R CA -0.370 55.759 56.100 0.048 0.000 0.880 37 R CB 0.913 31.236 30.300 0.038 0.000 1.077 37 R HN 0.731 nan 8.270 nan 0.000 0.454 38 I N 3.560 124.179 120.570 0.081 0.000 2.509 38 I HA 0.289 4.558 4.170 0.165 0.000 0.293 38 I C -0.347 175.728 176.117 -0.070 0.000 1.020 38 I CA -0.905 60.406 61.300 0.018 0.000 1.088 38 I CB 2.087 40.070 38.000 -0.028 0.000 1.267 38 I HN 0.462 nan 8.210 nan 0.000 0.430 39 K N 6.745 127.027 120.400 -0.197 0.000 2.285 39 K HA 0.359 4.778 4.320 0.165 0.000 0.286 39 K C -0.474 175.815 176.600 -0.518 0.000 1.072 39 K CA -0.650 55.252 56.287 -0.640 0.000 0.913 39 K CB 0.654 32.865 32.500 -0.481 0.000 1.067 39 K HN 0.477 nan 8.250 nan 0.000 0.479 40 M N 4.037 123.204 119.600 -0.722 0.000 2.245 40 M HA 0.007 4.586 4.480 0.165 0.000 0.344 40 M C 0.742 176.687 176.300 -0.591 0.000 1.170 40 M CA 0.184 55.031 55.300 -0.755 0.000 1.135 40 M CB 1.266 33.031 32.600 -1.390 0.000 1.574 40 M HN 0.516 nan 8.290 nan 0.000 0.452 41 V N 1.535 121.316 119.914 -0.222 0.000 3.013 41 V HA 0.402 4.621 4.120 0.165 0.000 0.238 41 V C 0.389 176.632 176.094 0.249 0.000 1.161 41 V CA 0.739 63.049 62.300 0.016 0.000 1.170 41 V CB 0.771 32.582 31.823 -0.021 0.000 0.917 41 V HN 0.908 nan 8.190 nan 0.000 0.478 42 A N -0.384 122.561 122.820 0.209 0.000 2.547 42 A HA 0.774 5.193 4.320 0.165 0.000 0.297 42 A C -1.770 175.951 177.584 0.229 0.000 1.056 42 A CA -0.337 51.833 52.037 0.221 0.000 0.688 42 A CB 2.318 21.369 19.000 0.085 0.000 1.282 42 A HN 0.247 nan 8.150 nan 0.000 0.400 43 V N 1.292 121.345 119.914 0.232 0.000 2.808 43 V HA 0.820 5.039 4.120 0.165 0.000 0.308 43 V C 0.278 176.450 176.094 0.130 0.000 1.099 43 V CA 0.430 62.859 62.300 0.216 0.000 0.920 43 V CB 1.936 34.003 31.823 0.406 0.000 1.014 43 V HN 1.688 nan 8.190 nan 0.000 0.425 44 G N 5.312 114.155 108.800 0.071 0.000 2.412 44 G HA2 0.619 4.678 3.960 0.165 0.000 0.318 44 G HA3 0.619 4.678 3.960 0.165 0.000 0.318 44 G C -0.643 174.271 174.900 0.023 0.000 1.146 44 G CA -0.750 44.362 45.100 0.020 0.000 0.882 44 G HN 0.793 nan 8.290 nan 0.000 0.501 45 I N 1.143 121.681 120.570 -0.054 0.000 2.301 45 I HA 0.178 4.447 4.170 0.165 0.000 0.292 45 I C 0.301 176.332 176.117 -0.144 0.000 1.046 45 I CA -0.328 60.887 61.300 -0.142 0.000 1.282 45 I CB 0.895 38.614 38.000 -0.468 0.000 1.409 45 I HN 0.313 nan 8.210 nan 0.000 0.484 46 C N 6.542 125.804 119.300 -0.063 0.000 2.366 46 C HA 0.364 4.923 4.460 0.165 0.000 0.345 46 C C 1.923 176.916 174.990 0.005 0.000 1.209 46 C CA -0.677 58.329 59.018 -0.020 0.000 2.050 46 C CB 1.267 29.019 27.740 0.019 0.000 2.359 46 C HN 0.948 nan 8.230 nan 0.000 0.527 47 R N 1.986 122.455 120.500 -0.053 0.000 2.159 47 R HA -0.079 4.360 4.340 0.165 0.000 0.237 47 R C 1.863 177.979 176.300 -0.305 0.000 1.131 47 R CA 2.600 58.600 56.100 -0.166 0.000 0.982 47 R CB -0.876 29.314 30.300 -0.184 0.000 0.868 47 R HN 0.915 nan 8.270 nan 0.000 0.453 48 T N 0.865 115.368 114.554 -0.084 0.000 2.759 48 T HA -0.116 4.333 4.350 0.165 0.000 0.269 48 T C 0.981 175.813 174.700 0.220 0.000 1.042 48 T CA 1.618 63.743 62.100 0.041 0.000 1.140 48 T CB -0.277 68.587 68.868 -0.008 0.000 0.864 48 T HN 0.372 nan 8.240 nan 0.000 0.455 49 D N 0.986 121.598 120.400 0.355 0.000 2.117 49 D HA -0.113 4.626 4.640 0.165 0.000 0.197 49 D C 1.925 178.455 176.300 0.383 0.000 0.987 49 D CA 1.203 55.441 54.000 0.398 0.000 0.829 49 D CB -0.421 40.751 40.800 0.621 0.000 0.961 49 D HN 0.387 nan 8.370 nan 0.000 0.460 50 D N -0.100 120.569 120.400 0.448 0.000 2.178 50 D HA -0.174 4.565 4.640 0.165 0.000 0.201 50 D C 1.838 178.293 176.300 0.259 0.000 0.980 50 D CA 0.955 55.224 54.000 0.447 0.000 0.842 50 D CB 0.085 41.121 40.800 0.394 0.000 0.948 50 D HN 0.156 nan 8.370 nan 0.000 0.472 51 H N -0.669 118.514 119.070 0.188 0.000 2.456 51 H HA -0.047 4.608 4.556 0.164 0.000 0.296 51 H C 2.233 177.593 175.328 0.054 0.000 1.079 51 H CA 0.846 56.959 56.048 0.109 0.000 1.322 51 H CB -0.403 29.419 29.762 0.101 0.000 1.388 51 H HN 0.158 nan 8.280 nan 0.000 0.538 52 V N 0.179 120.173 119.914 0.134 0.000 2.379 52 V HA -0.166 4.053 4.120 0.165 0.000 0.245 52 V C 2.677 178.747 176.094 -0.041 0.000 1.044 52 V CA 1.080 63.373 62.300 -0.011 0.000 1.036 52 V CB -0.545 31.146 31.823 -0.220 0.000 0.664 52 V HN 0.190 nan 8.190 nan 0.000 0.453 53 V N 1.106 120.993 119.914 -0.045 0.000 2.343 53 V HA -0.207 4.012 4.120 0.165 0.000 0.247 53 V C 2.562 178.629 176.094 -0.046 0.000 1.051 53 V CA 2.286 64.515 62.300 -0.118 0.000 1.036 53 V CB -0.844 30.877 31.823 -0.171 0.000 0.654 53 V HN 0.751 nan 8.190 nan 0.000 0.451 54 S N -0.154 115.566 115.700 0.034 0.000 2.561 54 S HA 0.206 4.775 4.470 0.165 0.000 0.225 54 S C 1.672 176.282 174.600 0.017 0.000 0.977 54 S CA 0.814 59.033 58.200 0.030 0.000 0.926 54 S CB 0.339 63.588 63.200 0.081 0.000 0.769 54 S HN 1.233 nan 8.310 nan 0.000 0.533 55 G N 1.330 110.139 108.800 0.015 0.000 2.157 55 G HA2 -0.298 3.761 3.960 0.165 0.000 0.248 55 G HA3 -0.298 3.761 3.960 0.165 0.000 0.248 55 G C 0.493 175.395 174.900 0.004 0.000 0.979 55 G CA 0.293 45.394 45.100 0.002 0.000 0.650 55 G HN 0.588 nan 8.290 nan 0.000 0.529 56 N N -0.871 117.838 118.700 0.015 0.000 2.416 56 N HA 0.293 5.132 4.740 0.165 0.000 0.177 56 N C 0.443 175.922 175.510 -0.052 0.000 1.036 56 N CA 0.736 53.757 53.050 -0.047 0.000 0.901 56 N CB 0.297 38.705 38.487 -0.132 0.000 0.976 56 N HN 0.463 nan 8.380 nan 0.000 0.444 57 L N 0.937 122.176 121.223 0.026 0.000 2.372 57 L HA 0.437 4.876 4.340 0.165 0.000 0.274 57 L C -1.109 175.799 176.870 0.063 0.000 0.988 57 L CA -0.839 54.037 54.840 0.061 0.000 0.833 57 L CB 1.446 43.601 42.059 0.161 0.000 1.236 57 L HN -0.276 nan 8.230 nan 0.000 0.410 58 V N 4.397 124.339 119.914 0.047 0.000 2.530 58 V HA 0.632 4.851 4.120 0.165 0.000 0.282 58 V C 0.391 176.523 176.094 0.063 0.000 1.048 58 V CA 0.013 62.335 62.300 0.036 0.000 0.997 58 V CB 1.078 32.913 31.823 0.019 0.000 0.987 58 V HN 0.904 nan 8.190 nan 0.000 0.477 59 T N 5.727 120.306 114.554 0.042 0.000 2.885 59 T HA 0.466 4.915 4.350 0.165 0.000 0.322 59 T C -2.946 171.726 174.700 -0.046 0.000 1.387 59 T CA -1.046 61.087 62.100 0.056 0.000 1.041 59 T CB 2.118 71.105 68.868 0.199 0.000 1.287 59 T HN 0.437 nan 8.240 nan 0.000 0.491 60 P HA 0.414 nan 4.420 nan 0.000 0.268 60 P C -1.190 175.908 177.300 -0.336 0.000 1.204 60 P CA -0.359 62.510 63.100 -0.386 0.000 0.768 60 P CB 0.371 31.556 31.700 -0.858 0.000 0.842 61 L N 5.495 126.627 121.223 -0.150 0.000 2.333 61 L HA 0.595 5.034 4.340 0.165 0.000 0.269 61 L C -2.069 174.923 176.870 0.204 0.000 1.010 61 L CA -1.953 52.904 54.840 0.029 0.000 0.818 61 L CB 1.293 43.361 42.059 0.017 0.000 1.306 61 L HN 0.337 nan 8.230 nan 0.000 0.430 62 P HA 0.308 nan 4.420 nan 0.000 0.274 62 P C -1.317 176.020 177.300 0.061 0.000 1.237 62 P CA -0.232 62.906 63.100 0.063 0.000 0.793 62 P CB 1.924 33.602 31.700 -0.037 0.000 0.977 63 V N 1.714 121.568 119.914 -0.100 0.000 3.120 63 V HA 0.425 4.644 4.120 0.165 0.000 0.303 63 V C -1.162 174.850 176.094 -0.136 0.000 1.238 63 V CA -0.983 61.289 62.300 -0.047 0.000 1.008 63 V CB 2.294 34.116 31.823 -0.001 0.000 1.064 63 V HN 0.355 nan 8.190 nan 0.000 0.434 64 I N 6.025 126.513 120.570 -0.137 0.000 2.328 64 I HA 0.378 4.647 4.170 0.165 0.000 0.287 64 I C 0.186 176.297 176.117 -0.009 0.000 1.012 64 I CA -0.194 61.017 61.300 -0.148 0.000 1.195 64 I CB 1.274 38.979 38.000 -0.492 0.000 1.350 64 I HN 0.481 nan 8.210 nan 0.000 0.464 65 L N 5.174 126.417 121.223 0.034 0.000 2.682 65 L HA 0.725 5.164 4.340 0.165 0.000 0.209 65 L C 0.665 177.247 176.870 -0.480 0.000 1.195 65 L CA -0.571 54.192 54.840 -0.128 0.000 0.869 65 L CB 0.263 42.231 42.059 -0.151 0.000 1.599 65 L HN 0.751 nan 8.230 nan 0.000 0.518 66 G N -0.280 108.049 108.800 -0.784 0.000 3.209 66 G HA2 -0.049 4.010 3.960 0.165 0.000 0.686 66 G HA3 -0.049 4.010 3.960 0.165 0.000 0.686 66 G C -0.416 174.417 174.900 -0.112 0.000 1.065 66 G CA -0.069 44.369 45.100 -1.103 0.000 0.812 66 G HN 1.080 nan 8.290 nan 0.000 0.573 67 H N -0.013 118.972 119.070 -0.141 0.000 3.840 67 H HA 0.231 4.886 4.556 0.165 0.000 0.253 67 H C 0.370 175.721 175.328 0.039 0.000 1.059 67 H CA 0.503 56.537 56.048 -0.022 0.000 1.141 67 H CB 0.609 30.335 29.762 -0.059 0.000 1.385 67 H HN 0.623 nan 8.280 nan 0.000 0.744 68 E N 1.829 121.765 120.200 -0.440 0.000 2.001 68 E HA 0.591 5.040 4.350 0.165 0.000 0.279 68 E C -0.810 175.760 176.600 -0.049 0.000 1.045 68 E CA -0.263 56.022 56.400 -0.192 0.000 0.833 68 E CB 0.468 30.007 29.700 -0.268 0.000 1.077 68 E HN 0.519 nan 8.360 nan 0.000 0.397 69 A N 3.055 125.883 122.820 0.014 0.000 2.493 69 A HA 0.887 5.306 4.320 0.165 0.000 0.300 69 A C -1.644 175.949 177.584 0.014 0.000 1.152 69 A CA -0.208 51.847 52.037 0.030 0.000 0.643 69 A CB 1.381 20.405 19.000 0.040 0.000 1.316 69 A HN 0.662 nan 8.150 nan 0.000 0.469 70 A N -1.194 121.625 122.820 -0.001 0.000 2.574 70 A HA 0.936 5.355 4.320 0.165 0.000 0.297 70 A C -0.161 177.391 177.584 -0.054 0.000 1.062 70 A CA 0.226 52.248 52.037 -0.026 0.000 0.686 70 A CB 1.226 20.204 19.000 -0.035 0.000 1.285 70 A HN 2.594 nan 8.150 nan 0.000 0.403 71 G N -0.326 108.433 108.800 -0.067 0.000 2.634 71 G HA2 0.619 4.678 3.960 0.165 0.000 0.309 71 G HA3 0.619 4.678 3.960 0.165 0.000 0.309 71 G C -1.682 173.172 174.900 -0.077 0.000 1.299 71 G CA -0.513 44.524 45.100 -0.104 0.000 0.798 71 G HN 0.826 nan 8.290 nan 0.000 0.490 72 I N 0.514 121.030 120.570 -0.089 0.000 2.465 72 I HA 0.353 4.622 4.170 0.165 0.000 0.291 72 I C -0.044 176.053 176.117 -0.035 0.000 1.014 72 I CA -1.069 60.200 61.300 -0.052 0.000 1.093 72 I CB 2.311 40.284 38.000 -0.045 0.000 1.267 72 I HN 0.154 nan 8.210 nan 0.000 0.431 73 V N 5.789 125.695 119.914 -0.013 0.000 2.540 73 V HA -0.030 4.189 4.120 0.165 0.000 0.297 73 V C 1.269 177.379 176.094 0.027 0.000 1.024 73 V CA 0.366 62.670 62.300 0.007 0.000 1.105 73 V CB 0.794 32.620 31.823 0.004 0.000 0.938 73 V HN 0.870 nan 8.190 nan 0.000 0.482 74 E N 3.463 123.699 120.200 0.060 0.000 2.127 74 E HA 0.028 4.477 4.350 0.165 0.000 0.191 74 E C 0.651 177.275 176.600 0.041 0.000 0.964 74 E CA 1.069 57.522 56.400 0.088 0.000 0.832 74 E CB 0.840 30.664 29.700 0.206 0.000 0.790 74 E HN 0.834 nan 8.360 nan 0.000 0.465 75 S N -0.543 115.173 115.700 0.027 0.000 2.567 75 S HA 0.520 5.089 4.470 0.165 0.000 0.270 75 S C -0.708 173.889 174.600 -0.005 0.000 1.152 75 S CA -0.420 57.781 58.200 0.001 0.000 0.835 75 S CB 1.520 64.712 63.200 -0.014 0.000 1.115 75 S HN 0.214 nan 8.310 nan 0.000 0.459 76 V N -0.527 119.376 119.914 -0.018 0.000 2.823 76 V HA 1.005 5.224 4.120 0.165 0.000 0.312 76 V C 0.618 176.683 176.094 -0.050 0.000 1.072 76 V CA -0.086 62.198 62.300 -0.026 0.000 0.937 76 V CB 1.047 32.857 31.823 -0.022 0.000 1.013 76 V HN 1.430 nan 8.190 nan 0.000 0.430 77 G N 2.415 111.175 108.800 -0.066 0.000 2.621 77 G HA2 0.457 4.516 3.960 0.165 0.000 0.271 77 G HA3 0.457 4.516 3.960 0.165 0.000 0.271 77 G C -0.050 174.758 174.900 -0.154 0.000 1.236 77 G CA -0.374 44.664 45.100 -0.104 0.000 0.958 77 G HN 1.153 nan 8.290 nan 0.000 0.512 78 E N -1.076 119.003 120.200 -0.201 0.000 2.392 78 E HA 0.390 4.839 4.350 0.165 0.000 0.264 78 E C 0.981 177.311 176.600 -0.450 0.000 1.024 78 E CA -0.006 56.247 56.400 -0.245 0.000 0.903 78 E CB 0.607 30.181 29.700 -0.211 0.000 0.963 78 E HN 1.239 nan 8.360 nan 0.000 0.432 79 G N 1.773 110.376 108.800 -0.329 0.000 2.225 79 G HA2 -0.301 3.758 3.960 0.165 0.000 0.254 79 G HA3 -0.301 3.758 3.960 0.165 0.000 0.254 79 G C 0.307 175.158 174.900 -0.082 0.000 0.988 79 G CA 0.036 44.933 45.100 -0.339 0.000 0.625 79 G HN 0.520 nan 8.290 nan 0.000 0.527 80 V N 2.024 121.885 119.914 -0.089 0.000 2.585 80 V HA 0.453 4.672 4.120 0.165 0.000 0.296 80 V C 1.606 177.720 176.094 0.032 0.000 1.035 80 V CA 1.592 63.910 62.300 0.030 0.000 1.084 80 V CB 1.254 33.078 31.823 0.002 0.000 0.953 80 V HN 0.848 nan 8.190 nan 0.000 0.483 81 T N -1.484 113.103 114.554 0.055 0.000 2.992 81 T HA -0.039 4.410 4.350 0.165 0.000 0.255 81 T C 1.437 176.151 174.700 0.025 0.000 0.938 81 T CA 0.514 62.635 62.100 0.036 0.000 0.895 81 T CB 0.107 69.001 68.868 0.044 0.000 1.221 81 T HN 0.688 nan 8.240 nan 0.000 0.512 82 T N 1.224 115.794 114.554 0.027 0.000 3.067 82 T HA 0.370 4.819 4.350 0.165 0.000 0.261 82 T C 0.678 175.384 174.700 0.009 0.000 1.110 82 T CA 0.536 62.645 62.100 0.015 0.000 1.113 82 T CB -0.502 68.374 68.868 0.013 0.000 0.917 82 T HN 0.723 nan 8.240 nan 0.000 0.499 83 V N -1.416 118.504 119.914 0.010 0.000 3.114 83 V HA 0.860 5.079 4.120 0.165 0.000 0.308 83 V C -1.410 174.686 176.094 0.003 0.000 1.168 83 V CA -1.544 60.759 62.300 0.005 0.000 1.015 83 V CB 2.402 34.228 31.823 0.005 0.000 1.050 83 V HN 0.603 nan 8.190 nan 0.000 0.433 84 K N 0.812 121.213 120.400 0.001 0.000 2.509 84 K HA 0.755 5.174 4.320 0.165 0.000 0.266 84 K C -3.309 173.290 176.600 -0.000 0.000 0.987 84 K CA -2.098 54.188 56.287 -0.001 0.000 0.868 84 K CB 1.982 34.481 32.500 -0.002 0.000 1.421 84 K HN 0.431 nan 8.250 nan 0.000 0.444 85 P HA -0.026 nan 4.420 nan 0.000 0.264 85 P C 0.498 177.799 177.300 0.003 0.000 1.183 85 P CA 1.875 64.977 63.100 0.004 0.000 0.763 85 P CB 0.485 32.187 31.700 0.003 0.000 0.807 86 G N 1.943 110.745 108.800 0.004 0.000 2.241 86 G HA2 -0.195 3.864 3.960 0.165 0.000 0.244 86 G HA3 -0.195 3.864 3.960 0.165 0.000 0.244 86 G C 0.045 174.943 174.900 -0.005 0.000 0.998 86 G CA -0.285 44.816 45.100 0.001 0.000 0.621 86 G HN 0.499 nan 8.290 nan 0.000 0.519 87 D N 1.399 121.796 120.400 -0.005 0.000 2.399 87 D HA 0.406 5.145 4.640 0.165 0.000 0.241 87 D C 0.720 177.011 176.300 -0.013 0.000 1.133 87 D CA 0.334 54.330 54.000 -0.008 0.000 0.890 87 D CB 0.697 41.493 40.800 -0.006 0.000 1.201 87 D HN 0.331 nan 8.370 nan 0.000 0.432 88 K N 0.739 121.129 120.400 -0.016 0.000 2.234 88 K HA 0.429 4.848 4.320 0.165 0.000 0.282 88 K C -0.290 176.297 176.600 -0.022 0.000 1.039 88 K CA -0.631 55.642 56.287 -0.023 0.000 0.928 88 K CB 1.175 33.660 32.500 -0.024 0.000 1.039 88 K HN 0.262 nan 8.250 nan 0.000 0.470 89 V N 0.197 120.096 119.914 -0.025 0.000 3.114 89 V HA 0.613 4.832 4.120 0.165 0.000 0.308 89 V C -0.743 175.340 176.094 -0.018 0.000 1.168 89 V CA -1.109 61.179 62.300 -0.019 0.000 1.015 89 V CB 1.847 33.663 31.823 -0.012 0.000 1.050 89 V HN 0.617 nan 8.190 nan 0.000 0.433 90 I N 2.947 123.512 120.570 -0.007 0.000 2.418 90 I HA 0.530 4.799 4.170 0.165 0.000 0.287 90 I C -2.568 173.571 176.117 0.036 0.000 1.008 90 I CA -2.081 59.225 61.300 0.010 0.000 1.104 90 I CB 2.804 40.810 38.000 0.010 0.000 1.264 90 I HN 0.516 nan 8.210 nan 0.000 0.438 91 P HA 0.329 nan 4.420 nan 0.000 0.274 91 P C -1.155 176.225 177.300 0.133 0.000 1.237 91 P CA -0.281 62.865 63.100 0.076 0.000 0.793 91 P CB 0.693 32.440 31.700 0.078 0.000 0.977 92 L N 2.020 123.324 121.223 0.135 0.000 2.376 92 L HA 0.423 4.862 4.340 0.165 0.000 0.275 92 L C 1.322 178.280 176.870 0.147 0.000 0.987 92 L CA -0.687 54.275 54.840 0.204 0.000 0.828 92 L CB 1.282 43.415 42.059 0.123 0.000 1.249 92 L HN 0.393 nan 8.230 nan 0.000 0.409 93 F N -0.046 119.951 119.950 0.078 0.000 2.451 93 F HA 0.085 4.708 4.527 0.160 0.000 0.299 93 F C 0.575 176.330 175.800 -0.075 0.000 1.101 93 F CA 0.193 58.134 58.000 -0.098 0.000 1.436 93 F CB -0.158 38.680 39.000 -0.270 0.000 1.074 93 F HN 0.320 nan 8.300 nan 0.000 0.553 94 T N 3.993 118.289 114.554 -0.429 0.000 2.812 94 T HA 0.372 4.821 4.350 0.165 0.000 0.282 94 T C -2.583 172.064 174.700 -0.089 0.000 0.990 94 T CA -1.473 60.478 62.100 -0.247 0.000 0.960 94 T CB 2.247 70.962 68.868 -0.254 0.000 0.948 94 T HN -0.113 nan 8.240 nan 0.000 0.438 95 P HA 0.265 nan 4.420 nan 0.000 0.279 95 P C -0.977 176.282 177.300 -0.068 0.000 1.276 95 P CA -0.631 62.432 63.100 -0.062 0.000 0.801 95 P CB 0.957 32.618 31.700 -0.066 0.000 1.127 96 Q N 0.045 119.809 119.800 -0.059 0.000 3.090 96 Q HA 0.235 4.674 4.340 0.165 0.000 0.241 96 Q C 0.838 176.807 176.000 -0.053 0.000 0.958 96 Q CA -0.454 55.316 55.803 -0.056 0.000 0.715 96 Q CB -0.153 28.553 28.738 -0.054 0.000 1.298 96 Q HN 0.586 nan 8.270 nan 0.000 0.468 97 C N 0.588 119.852 119.300 -0.059 0.000 2.419 97 C HA 0.238 4.797 4.460 0.165 0.000 0.283 97 C C 1.720 176.675 174.990 -0.058 0.000 1.373 97 C CA 0.877 59.857 59.018 -0.064 0.000 1.781 97 C CB -1.169 26.527 27.740 -0.073 0.000 1.886 97 C HN 1.032 nan 8.230 nan 0.000 0.520 98 G N 0.549 109.321 108.800 -0.047 0.000 2.184 98 G HA2 -0.313 3.746 3.960 0.165 0.000 0.264 98 G HA3 -0.313 3.746 3.960 0.165 0.000 0.264 98 G C 0.880 175.757 174.900 -0.038 0.000 0.975 98 G CA 0.929 46.005 45.100 -0.038 0.000 0.642 98 G HN 0.660 nan 8.290 nan 0.000 0.536 99 K N -0.679 119.695 120.400 -0.045 0.000 2.435 99 K HA 0.252 4.671 4.320 0.165 0.000 0.199 99 K C 1.760 178.339 176.600 -0.035 0.000 1.153 99 K CA 0.479 56.741 56.287 -0.042 0.000 0.974 99 K CB 0.519 32.987 32.500 -0.055 0.000 0.997 99 K HN 0.680 nan 8.250 nan 0.000 0.547 100 C N 0.221 119.500 119.300 -0.036 0.000 2.480 100 C HA 0.340 4.899 4.460 0.165 0.000 0.358 100 C C 1.916 176.895 174.990 -0.018 0.000 1.309 100 C CA -0.841 58.160 59.018 -0.029 0.000 2.465 100 C CB 1.216 28.936 27.740 -0.034 0.000 2.379 100 C HN 0.487 nan 8.230 nan 0.000 0.642 101 R N 0.420 120.914 120.500 -0.011 0.000 2.103 101 R HA -0.106 4.333 4.340 0.165 0.000 0.242 101 R C 1.717 178.018 176.300 0.002 0.000 1.142 101 R CA 2.502 58.600 56.100 -0.003 0.000 0.960 101 R CB -0.485 29.816 30.300 0.001 0.000 0.858 101 R HN 0.784 nan 8.270 nan 0.000 0.439 102 V N 0.096 120.014 119.914 0.007 0.000 2.358 102 V HA -0.291 3.928 4.120 0.165 0.000 0.246 102 V C 2.556 178.655 176.094 0.008 0.000 1.047 102 V CA 1.757 64.068 62.300 0.018 0.000 1.035 102 V CB -0.521 31.324 31.823 0.036 0.000 0.658 102 V HN 0.534 nan 8.190 nan 0.000 0.452 103 C N -0.146 119.150 119.300 -0.007 0.000 2.435 103 C HA -0.101 4.458 4.460 0.165 0.000 0.279 103 C C 2.679 177.664 174.990 -0.009 0.000 1.321 103 C CA 0.806 59.817 59.018 -0.012 0.000 1.752 103 C CB -0.992 26.734 27.740 -0.025 0.000 1.959 103 C HN 0.537 nan 8.230 nan 0.000 0.500 104 K N 0.388 120.783 120.400 -0.008 0.000 2.296 104 K HA -0.023 4.396 4.320 0.165 0.000 0.200 104 K C 0.714 177.313 176.600 -0.003 0.000 1.048 104 K CA 0.240 56.523 56.287 -0.007 0.000 0.966 104 K CB -0.146 32.349 32.500 -0.008 0.000 0.754 104 K HN 0.380 nan 8.250 nan 0.000 0.466 105 N N 2.135 120.835 118.700 0.001 0.000 2.420 105 N HA 0.016 4.855 4.740 0.165 0.000 0.262 105 N C -1.815 173.696 175.510 0.002 0.000 1.144 105 N CA -1.625 51.427 53.050 0.003 0.000 0.952 105 N CB 1.239 39.730 38.487 0.006 0.000 1.081 105 N HN -0.076 nan 8.380 nan 0.000 0.480 106 P HA -0.100 nan 4.420 nan 0.000 0.222 106 P C 0.138 177.435 177.300 -0.005 0.000 1.147 106 P CA 1.191 64.291 63.100 -0.001 0.000 0.790 106 P CB 0.539 32.238 31.700 -0.001 0.000 0.780 107 E N 0.052 120.249 120.200 -0.004 0.000 2.474 107 E HA 0.084 4.533 4.350 0.165 0.000 0.195 107 E C 0.869 177.466 176.600 -0.005 0.000 1.039 107 E CA 0.274 56.668 56.400 -0.010 0.000 0.881 107 E CB 0.298 29.993 29.700 -0.008 0.000 0.970 107 E HN 0.378 nan 8.360 nan 0.000 0.486 108 S N 1.166 116.869 115.700 0.006 0.000 2.671 108 S HA 0.495 5.064 4.470 0.165 0.000 0.299 108 S C 0.318 174.939 174.600 0.035 0.000 1.116 108 S CA -0.808 57.406 58.200 0.024 0.000 0.912 108 S CB 1.505 64.726 63.200 0.035 0.000 1.130 108 S HN 0.077 nan 8.310 nan 0.000 0.501 109 N N -0.989 117.753 118.700 0.069 0.000 1.986 109 N HA -0.014 4.825 4.740 0.165 0.000 0.227 109 N C -0.834 174.747 175.510 0.119 0.000 1.387 109 N CA -0.220 52.873 53.050 0.071 0.000 0.810 109 N CB -0.427 38.099 38.487 0.065 0.000 1.140 109 N HN 0.638 nan 8.380 nan 0.000 0.504 110 Y N 2.710 123.012 120.300 0.005 0.000 2.623 110 Y HA 0.319 4.976 4.550 0.179 0.000 0.341 110 Y C 0.554 176.450 175.900 -0.006 0.000 1.292 110 Y CA -1.230 56.874 58.100 0.006 0.000 1.840 110 Y CB -0.824 37.642 38.460 0.011 0.000 1.865 110 Y HN 0.274 nan 8.280 nan 0.000 0.440 111 C N 4.942 124.183 119.300 -0.098 0.000 2.502 111 C HA -0.080 4.479 4.460 0.165 0.000 0.404 111 C C 1.905 176.762 174.990 -0.222 0.000 1.409 111 C CA -0.091 58.851 59.018 -0.127 0.000 1.648 111 C CB -0.721 26.953 27.740 -0.109 0.000 2.571 111 C HN 0.956 nan 8.230 nan 0.000 0.601 112 L N 4.241 125.382 121.223 -0.138 0.000 2.549 112 L HA -0.029 4.410 4.340 0.165 0.000 0.229 112 L C 2.038 178.825 176.870 -0.139 0.000 1.158 112 L CA 0.958 55.718 54.840 -0.134 0.000 0.842 112 L CB -0.527 41.493 42.059 -0.065 0.000 0.952 112 L HN 0.677 nan 8.230 nan 0.000 0.452 113 K N 0.747 121.064 120.400 -0.138 0.000 2.417 113 K HA 0.072 4.491 4.320 0.165 0.000 0.196 113 K C 0.220 176.737 176.600 -0.137 0.000 1.023 113 K CA -0.096 56.122 56.287 -0.115 0.000 1.122 113 K CB -0.676 31.769 32.500 -0.092 0.000 0.850 113 K HN 0.489 nan 8.250 nan 0.000 0.521 114 N N 0.405 118.976 118.700 -0.216 0.000 2.415 114 N HA -0.058 4.781 4.740 0.165 0.000 0.248 114 N C -0.189 175.231 175.510 -0.150 0.000 1.271 114 N CA -0.076 52.837 53.050 -0.229 0.000 0.913 114 N CB 0.609 38.828 38.487 -0.447 0.000 1.129 114 N HN -0.230 nan 8.380 nan 0.000 0.444 115 D N 0.316 120.658 120.400 -0.097 0.000 2.892 115 D HA 0.238 4.977 4.640 0.165 0.000 0.291 115 D C 0.143 176.427 176.300 -0.027 0.000 1.341 115 D CA -0.192 53.780 54.000 -0.047 0.000 0.844 115 D CB -0.254 40.531 40.800 -0.026 0.000 1.093 115 D HN 0.616 nan 8.370 nan 0.000 0.480 116 L N -1.284 119.934 121.223 -0.009 0.000 2.425 116 L HA 0.364 4.803 4.340 0.165 0.000 0.215 116 L C 2.327 179.270 176.870 0.121 0.000 1.065 116 L CA 0.479 55.362 54.840 0.072 0.000 0.842 116 L CB -0.049 42.126 42.059 0.192 0.000 1.033 116 L HN 0.180 nan 8.230 nan 0.000 0.474 117 G N 0.130 109.015 108.800 0.143 0.000 2.454 117 G HA2 -0.219 3.840 3.960 0.165 0.000 0.214 117 G HA3 -0.219 3.840 3.960 0.165 0.000 0.214 117 G C 0.674 175.619 174.900 0.075 0.000 1.217 117 G CA 0.350 45.533 45.100 0.138 0.000 0.799 117 G HN 0.363 nan 8.290 nan 0.000 0.538 118 N N 0.850 119.583 118.700 0.055 0.000 2.762 118 N HA 0.317 5.156 4.740 0.165 0.000 0.252 118 N C -2.966 172.565 175.510 0.036 0.000 1.269 118 N CA -1.252 51.821 53.050 0.039 0.000 0.799 118 N CB 1.664 40.170 38.487 0.032 0.000 1.173 118 N HN -0.051 nan 8.380 nan 0.000 0.516 119 P HA 0.021 nan 4.420 nan 0.000 0.262 119 P C 0.234 177.559 177.300 0.041 0.000 1.182 119 P CA 0.074 63.201 63.100 0.046 0.000 0.761 119 P CB 0.808 32.552 31.700 0.073 0.000 0.795 120 R N 2.191 122.723 120.500 0.054 0.000 2.254 120 R HA 0.184 4.623 4.340 0.165 0.000 0.193 120 R C 1.179 177.561 176.300 0.136 0.000 0.929 120 R CA 0.552 56.696 56.100 0.074 0.000 1.038 120 R CB -0.040 30.302 30.300 0.069 0.000 1.009 120 R HN 0.787 nan 8.270 nan 0.000 0.512 121 G N 2.346 111.240 108.800 0.158 0.000 2.225 121 G HA2 -0.284 3.775 3.960 0.165 0.000 0.264 121 G HA3 -0.284 3.775 3.960 0.165 0.000 0.264 121 G C 0.135 175.258 174.900 0.371 0.000 1.060 121 G CA 0.766 46.038 45.100 0.287 0.000 0.833 121 G HN 0.475 nan 8.290 nan 0.000 0.498 122 T N -3.096 111.570 114.554 0.186 0.000 2.831 122 T HA 0.795 5.244 4.350 0.165 0.000 0.287 122 T C 0.533 175.133 174.700 -0.167 0.000 1.070 122 T CA -1.003 61.119 62.100 0.037 0.000 1.010 122 T CB 2.087 70.978 68.868 0.037 0.000 1.264 122 T HN 0.413 nan 8.240 nan 0.000 0.532 123 L N 0.624 121.647 121.223 -0.333 0.000 2.490 123 L HA 0.341 4.780 4.340 0.165 0.000 0.245 123 L C 2.156 178.950 176.870 -0.127 0.000 1.185 123 L CA -0.764 53.911 54.840 -0.275 0.000 0.813 123 L CB 0.283 42.156 42.059 -0.311 0.000 1.233 123 L HN 0.846 nan 8.230 nan 0.000 0.489 124 Q N 0.152 119.897 119.800 -0.091 0.000 2.291 124 Q HA -0.194 4.245 4.340 0.165 0.000 0.206 124 Q C 0.884 176.857 176.000 -0.045 0.000 0.976 124 Q CA 1.324 57.092 55.803 -0.059 0.000 0.875 124 Q CB -0.072 28.634 28.738 -0.053 0.000 0.927 124 Q HN 0.618 nan 8.270 nan 0.000 0.450 125 D N -1.190 119.182 120.400 -0.046 0.000 2.336 125 D HA 0.005 4.744 4.640 0.165 0.000 0.229 125 D C 1.022 177.307 176.300 -0.025 0.000 1.061 125 D CA 0.789 54.772 54.000 -0.028 0.000 0.875 125 D CB -0.044 40.744 40.800 -0.019 0.000 0.904 125 D HN 0.248 nan 8.370 nan 0.000 0.525 126 G N 0.015 108.797 108.800 -0.030 0.000 2.143 126 G HA2 -0.250 3.809 3.960 0.165 0.000 0.249 126 G HA3 -0.250 3.809 3.960 0.165 0.000 0.249 126 G C 0.400 175.299 174.900 -0.002 0.000 0.981 126 G CA 0.765 45.860 45.100 -0.008 0.000 0.665 126 G HN 0.869 nan 8.290 nan 0.000 0.528 127 T N -2.795 111.741 114.554 -0.030 0.000 2.926 127 T HA 0.815 5.264 4.350 0.165 0.000 0.289 127 T C -0.167 174.507 174.700 -0.044 0.000 1.054 127 T CA -0.855 61.234 62.100 -0.019 0.000 1.015 127 T CB 2.244 71.101 68.868 -0.018 0.000 1.167 127 T HN 0.438 nan 8.240 nan 0.000 0.526 128 R N -0.039 120.475 120.500 0.022 0.000 2.664 128 R HA 0.579 5.018 4.340 0.165 0.000 0.286 128 R C 0.710 177.076 176.300 0.110 0.000 0.967 128 R CA -1.112 55.078 56.100 0.150 0.000 0.933 128 R CB 1.292 31.704 30.300 0.186 0.000 1.146 128 R HN 0.432 nan 8.270 nan 0.000 0.468 129 R N 1.141 121.749 120.500 0.181 0.000 2.397 129 R HA 0.204 4.643 4.340 0.165 0.000 0.241 129 R C -0.404 175.754 176.300 -0.236 0.000 0.914 129 R CA 0.214 56.233 56.100 -0.136 0.000 1.071 129 R CB 0.338 30.464 30.300 -0.289 0.000 1.116 129 R HN 0.335 nan 8.270 nan 0.000 0.524 130 F N 0.785 120.757 119.950 0.036 0.000 2.450 130 F HA 0.393 5.018 4.527 0.164 0.000 0.332 130 F C 0.822 176.611 175.800 -0.018 0.000 1.093 130 F CA -0.790 57.188 58.000 -0.037 0.000 1.003 130 F CB 1.763 40.677 39.000 -0.142 0.000 1.151 130 F HN -0.199 nan 8.300 nan 0.000 0.474 131 T N -0.978 113.705 114.554 0.215 0.000 2.903 131 T HA 0.647 5.096 4.350 0.165 0.000 0.299 131 T C -1.411 173.370 174.700 0.135 0.000 1.093 131 T CA -0.915 61.268 62.100 0.138 0.000 1.002 131 T CB 1.465 70.395 68.868 0.104 0.000 1.127 131 T HN 0.885 nan 8.240 nan 0.000 0.488 132 C N 3.353 122.744 119.300 0.151 0.000 2.716 132 C HA 0.650 5.209 4.460 0.165 0.000 0.366 132 C C 0.376 175.524 174.990 0.264 0.000 1.073 132 C CA -0.438 58.698 59.018 0.196 0.000 1.260 132 C CB 0.051 27.902 27.740 0.184 0.000 1.755 132 C HN 1.183 nan 8.230 nan 0.000 0.475 133 R N 3.952 124.568 120.500 0.193 0.000 3.322 133 R HA -0.198 4.241 4.340 0.165 0.000 0.253 133 R C 1.176 177.546 176.300 0.116 0.000 0.987 133 R CA 1.218 57.403 56.100 0.141 0.000 0.666 133 R CB -1.808 28.570 30.300 0.130 0.000 1.072 133 R HN 2.155 nan 8.270 nan 0.000 0.447 134 G N -0.777 108.087 108.800 0.107 0.000 2.162 134 G HA2 -0.331 3.728 3.960 0.165 0.000 0.260 134 G HA3 -0.331 3.728 3.960 0.165 0.000 0.260 134 G C -0.076 174.884 174.900 0.100 0.000 0.976 134 G CA 0.776 45.926 45.100 0.084 0.000 0.655 134 G HN 0.256 nan 8.290 nan 0.000 0.533 135 K N 0.656 121.145 120.400 0.148 0.000 2.316 135 K HA 0.527 4.946 4.320 0.165 0.000 0.251 135 K C -2.591 174.087 176.600 0.130 0.000 0.934 135 K CA -2.099 54.283 56.287 0.159 0.000 0.802 135 K CB 2.802 35.460 32.500 0.263 0.000 1.171 135 K HN 0.083 nan 8.250 nan 0.000 0.426 136 P HA 0.286 nan 4.420 nan 0.000 0.275 136 P C -0.442 176.852 177.300 -0.010 0.000 1.228 136 P CA -0.387 62.732 63.100 0.033 0.000 0.786 136 P CB 0.802 32.495 31.700 -0.011 0.000 0.927 137 I N 2.585 123.153 120.570 -0.003 0.000 2.465 137 I HA 0.294 4.563 4.170 0.165 0.000 0.291 137 I C 0.785 176.905 176.117 0.005 0.000 1.014 137 I CA -0.950 60.320 61.300 -0.050 0.000 1.093 137 I CB 0.775 38.704 38.000 -0.118 0.000 1.267 137 I HN 0.419 nan 8.210 nan 0.000 0.431 138 H N 4.352 123.483 119.070 0.100 0.000 2.679 138 H HA 0.267 4.922 4.556 0.166 0.000 0.369 138 H C 0.218 175.676 175.328 0.216 0.000 1.178 138 H CA 0.262 56.430 56.048 0.200 0.000 1.419 138 H CB 0.643 30.498 29.762 0.155 0.000 1.458 138 H HN 0.406 nan 8.280 nan 0.000 0.605 139 H N 0.859 120.171 119.070 0.404 0.000 2.509 139 H HA 0.191 4.846 4.556 0.165 0.000 0.359 139 H C -0.776 174.774 175.328 0.369 0.000 1.253 139 H CA -0.289 55.996 56.048 0.396 0.000 1.373 139 H CB 1.304 31.250 29.762 0.306 0.000 1.555 139 H HN 0.454 nan 8.280 nan 0.000 0.586 140 F N 1.331 121.431 119.950 0.251 0.000 2.536 140 F HA 0.175 4.801 4.527 0.165 0.000 0.322 140 F C 0.064 175.935 175.800 0.118 0.000 1.144 140 F CA -0.761 57.318 58.000 0.132 0.000 0.924 140 F CB 0.558 39.594 39.000 0.061 0.000 1.181 140 F HN 0.519 nan 8.300 nan 0.000 0.438 141 L N 6.116 127.092 121.223 -0.412 0.000 3.976 141 L HA -0.305 4.134 4.340 0.165 0.000 0.418 141 L C 1.178 177.996 176.870 -0.086 0.000 1.177 141 L CA 0.878 55.492 54.840 -0.375 0.000 0.968 141 L CB -2.106 39.541 42.059 -0.686 0.000 1.933 141 L HN 1.201 nan 8.230 nan 0.000 0.976 142 G N -1.097 107.717 108.800 0.024 0.000 2.196 142 G HA2 -0.411 3.648 3.960 0.165 0.000 0.268 142 G HA3 -0.411 3.648 3.960 0.165 0.000 0.268 142 G C 0.732 175.715 174.900 0.137 0.000 0.975 142 G CA 1.524 46.664 45.100 0.067 0.000 0.648 142 G HN 0.699 nan 8.290 nan 0.000 0.538 143 T N -4.180 110.474 114.554 0.167 0.000 3.058 143 T HA 0.434 4.883 4.350 0.165 0.000 0.247 143 T C 1.278 176.122 174.700 0.240 0.000 0.987 143 T CA 1.161 63.372 62.100 0.185 0.000 1.062 143 T CB 0.094 69.052 68.868 0.150 0.000 1.048 143 T HN 1.271 nan 8.240 nan 0.000 0.468 144 S N 2.298 118.150 115.700 0.253 0.000 3.292 144 S HA -0.146 4.423 4.470 0.165 0.000 0.360 144 S C 0.991 175.658 174.600 0.112 0.000 0.930 144 S CA 0.780 59.099 58.200 0.198 0.000 1.317 144 S CB -1.771 61.597 63.200 0.280 0.000 0.920 144 S HN 1.020 nan 8.310 nan 0.000 0.540 145 T N -2.357 112.212 114.554 0.026 0.000 3.107 145 T HA 0.229 4.678 4.350 0.165 0.000 0.249 145 T C 0.488 175.280 174.700 0.153 0.000 1.096 145 T CA -0.068 62.047 62.100 0.025 0.000 1.012 145 T CB -0.331 68.548 68.868 0.018 0.000 0.977 145 T HN 0.580 nan 8.240 nan 0.000 0.527 146 F N 2.507 122.514 119.950 0.094 0.000 2.833 146 F HA 0.460 5.086 4.527 0.166 0.000 0.327 146 F C 0.935 176.766 175.800 0.052 0.000 1.184 146 F CA -0.801 57.296 58.000 0.161 0.000 1.328 146 F CB -0.052 39.033 39.000 0.142 0.000 1.440 146 F HN 0.205 nan 8.300 nan 0.000 0.569 147 S N -0.247 115.459 115.700 0.010 0.000 2.537 147 S HA 0.183 4.752 4.470 0.165 0.000 0.270 147 S C 0.461 174.834 174.600 -0.378 0.000 1.142 147 S CA -0.647 57.495 58.200 -0.096 0.000 0.870 147 S CB 1.857 65.028 63.200 -0.049 0.000 1.112 147 S HN 0.426 nan 8.310 nan 0.000 0.466 148 Q N 1.004 120.643 119.800 -0.269 0.000 2.234 148 Q HA -0.017 4.422 4.340 0.165 0.000 0.206 148 Q C -0.697 174.938 176.000 -0.607 0.000 0.980 148 Q CA 1.435 56.958 55.803 -0.467 0.000 0.869 148 Q CB 0.035 28.738 28.738 -0.058 0.000 0.912 148 Q HN 0.657 nan 8.270 nan 0.000 0.436 149 Y N -1.624 118.587 120.300 -0.147 0.000 2.470 149 Y HA 0.385 5.034 4.550 0.165 0.000 0.341 149 Y C -0.225 175.718 175.900 0.071 0.000 1.021 149 Y CA -0.754 57.308 58.100 -0.063 0.000 1.025 149 Y CB 2.502 40.955 38.460 -0.011 0.000 1.266 149 Y HN -0.322 nan 8.280 nan 0.000 0.448 150 T N 1.739 116.416 114.554 0.204 0.000 2.896 150 T HA 0.764 5.213 4.350 0.165 0.000 0.297 150 T C -1.876 172.898 174.700 0.123 0.000 1.108 150 T CA -0.549 61.707 62.100 0.261 0.000 1.004 150 T CB 1.202 70.225 68.868 0.258 0.000 1.159 150 T HN 0.336 nan 8.240 nan 0.000 0.499 151 V N 3.409 123.350 119.914 0.045 0.000 2.495 151 V HA 0.743 4.962 4.120 0.165 0.000 0.298 151 V C -0.468 175.658 176.094 0.054 0.000 1.031 151 V CA -0.529 61.776 62.300 0.008 0.000 0.871 151 V CB 1.535 33.312 31.823 -0.076 0.000 0.988 151 V HN 0.784 nan 8.190 nan 0.000 0.432 152 V N 2.629 122.565 119.914 0.036 0.000 2.962 152 V HA 0.449 4.668 4.120 0.165 0.000 0.313 152 V C -0.448 175.652 176.094 0.010 0.000 1.099 152 V CA -0.989 61.334 62.300 0.037 0.000 0.971 152 V CB 2.373 34.230 31.823 0.055 0.000 1.028 152 V HN 0.811 nan 8.190 nan 0.000 0.430 153 D N 1.765 122.164 120.400 -0.001 0.000 2.414 153 D HA 0.031 4.770 4.640 0.165 0.000 0.242 153 D C 1.018 177.329 176.300 0.018 0.000 1.129 153 D CA 0.251 54.254 54.000 0.004 0.000 0.885 153 D CB 1.660 42.451 40.800 -0.015 0.000 1.198 153 D HN 0.827 nan 8.370 nan 0.000 0.437 154 E N 2.336 122.559 120.200 0.040 0.000 2.130 154 E HA -0.271 4.178 4.350 0.165 0.000 0.196 154 E C 1.169 177.779 176.600 0.016 0.000 0.998 154 E CA 1.305 57.730 56.400 0.041 0.000 0.806 154 E CB 0.096 29.846 29.700 0.084 0.000 0.738 154 E HN 0.439 nan 8.360 nan 0.000 0.459 155 N N 0.072 118.771 118.700 -0.001 0.000 2.571 155 N HA -0.051 4.788 4.740 0.165 0.000 0.189 155 N C 0.439 175.937 175.510 -0.020 0.000 1.154 155 N CA 0.949 53.986 53.050 -0.021 0.000 0.907 155 N CB 0.380 38.842 38.487 -0.043 0.000 0.977 155 N HN 0.153 nan 8.380 nan 0.000 0.449 156 A N -0.539 122.277 122.820 -0.006 0.000 2.606 156 A HA 0.491 4.910 4.320 0.165 0.000 0.290 156 A C -0.526 177.071 177.584 0.021 0.000 1.174 156 A CA -0.437 51.604 52.037 0.005 0.000 0.958 156 A CB 0.447 19.452 19.000 0.009 0.000 1.194 156 A HN 0.062 nan 8.150 nan 0.000 0.526 157 V N 0.737 120.658 119.914 0.012 0.000 2.525 157 V HA 0.690 4.909 4.120 0.165 0.000 0.299 157 V C -0.024 176.071 176.094 0.001 0.000 1.034 157 V CA -0.493 61.815 62.300 0.014 0.000 0.863 157 V CB 1.387 33.219 31.823 0.015 0.000 0.999 157 V HN 0.494 nan 8.190 nan 0.000 0.423 158 A N 4.311 127.130 122.820 -0.003 0.000 2.288 158 A HA 0.677 5.096 4.320 0.165 0.000 0.320 158 A C -0.201 177.374 177.584 -0.014 0.000 1.217 158 A CA -0.661 51.367 52.037 -0.016 0.000 0.840 158 A CB 0.871 19.852 19.000 -0.032 0.000 1.179 158 A HN 0.801 nan 8.150 nan 0.000 0.504 159 K N 2.996 123.387 120.400 -0.014 0.000 2.322 159 K HA 0.508 4.927 4.320 0.165 0.000 0.283 159 K C -0.387 176.203 176.600 -0.017 0.000 1.042 159 K CA -0.169 56.111 56.287 -0.013 0.000 0.958 159 K CB 0.247 32.742 32.500 -0.009 0.000 0.984 159 K HN 0.721 nan 8.250 nan 0.000 0.473 160 I N -0.745 119.814 120.570 -0.019 0.000 3.170 160 I HA 0.371 4.640 4.170 0.165 0.000 0.312 160 I C -0.310 175.797 176.117 -0.016 0.000 1.085 160 I CA -1.231 60.056 61.300 -0.021 0.000 0.999 160 I CB 1.364 39.345 38.000 -0.032 0.000 1.233 160 I HN 0.493 nan 8.210 nan 0.000 0.467 161 D N 2.002 122.394 120.400 -0.013 0.000 2.586 161 D HA 0.009 4.748 4.640 0.165 0.000 0.234 161 D C 1.123 177.418 176.300 -0.008 0.000 1.132 161 D CA 0.751 54.747 54.000 -0.007 0.000 0.860 161 D CB 1.642 42.443 40.800 0.002 0.000 1.159 161 D HN 0.741 nan 8.370 nan 0.000 0.490 162 A N 3.972 126.788 122.820 -0.007 0.000 2.070 162 A HA -0.035 4.384 4.320 0.165 0.000 0.220 162 A C 1.860 179.440 177.584 -0.005 0.000 1.159 162 A CA 1.653 53.685 52.037 -0.007 0.000 0.656 162 A CB -0.133 18.863 19.000 -0.006 0.000 0.800 162 A HN 0.619 nan 8.150 nan 0.000 0.453 163 A N -0.470 122.349 122.820 -0.002 0.000 2.307 163 A HA 0.436 4.855 4.320 0.165 0.000 0.218 163 A C 0.910 178.502 177.584 0.013 0.000 1.228 163 A CA 0.080 52.118 52.037 0.003 0.000 0.857 163 A CB -0.287 18.713 19.000 0.001 0.000 0.897 163 A HN 0.270 nan 8.150 nan 0.000 0.495 164 S N 2.706 118.411 115.700 0.008 0.000 2.549 164 S HA 0.298 4.867 4.470 0.165 0.000 0.283 164 S C -2.447 172.153 174.600 0.001 0.000 1.320 164 S CA -0.448 57.759 58.200 0.012 0.000 1.058 164 S CB 0.407 63.589 63.200 -0.030 0.000 0.882 164 S HN 0.387 nan 8.310 nan 0.000 0.498 165 P HA 0.207 nan 4.420 nan 0.000 0.274 165 P C 0.496 177.766 177.300 -0.050 0.000 1.470 165 P CA -0.294 62.811 63.100 0.009 0.000 1.001 165 P CB 0.304 32.044 31.700 0.066 0.000 1.332 166 L N 2.463 123.661 121.223 -0.042 0.000 2.127 166 L HA -0.191 4.248 4.340 0.165 0.000 0.211 166 L C 2.452 179.293 176.870 -0.048 0.000 1.089 166 L CA 1.523 56.331 54.840 -0.054 0.000 0.757 166 L CB -0.786 41.255 42.059 -0.031 0.000 0.899 166 L HN 0.368 nan 8.230 nan 0.000 0.434 167 E N 0.547 120.731 120.200 -0.026 0.000 2.409 167 E HA -0.185 4.264 4.350 0.165 0.000 0.198 167 E C 1.377 177.954 176.600 -0.037 0.000 1.024 167 E CA 0.942 57.334 56.400 -0.014 0.000 0.861 167 E CB 0.076 29.777 29.700 0.002 0.000 0.788 167 E HN 0.444 nan 8.360 nan 0.000 0.521 168 K N 0.709 121.059 120.400 -0.084 0.000 2.273 168 K HA 0.070 4.489 4.320 0.165 0.000 0.206 168 K C 2.386 178.813 176.600 -0.289 0.000 1.072 168 K CA 1.215 57.416 56.287 -0.144 0.000 0.953 168 K CB -0.596 31.832 32.500 -0.120 0.000 1.043 168 K HN 0.180 nan 8.250 nan 0.000 0.477 169 V N 1.069 120.742 119.914 -0.402 0.000 3.078 169 V HA -0.178 4.041 4.120 0.165 0.000 0.265 169 V C 2.516 178.492 176.094 -0.197 0.000 1.122 169 V CA 1.384 63.421 62.300 -0.439 0.000 1.141 169 V CB -1.932 29.617 31.823 -0.458 0.000 0.735 169 V HN 0.325 nan 8.190 nan 0.000 0.498 170 C N -0.613 118.617 119.300 -0.117 0.000 2.411 170 C HA -0.093 4.466 4.460 0.165 0.000 0.279 170 C C 2.339 177.323 174.990 -0.010 0.000 1.288 170 C CA 0.507 59.501 59.018 -0.041 0.000 1.764 170 C CB -1.937 25.797 27.740 -0.010 0.000 1.974 170 C HN 0.473 nan 8.230 nan 0.000 0.498 171 L N 1.059 122.269 121.223 -0.022 0.000 2.191 171 L HA 0.013 4.452 4.340 0.165 0.000 0.212 171 L C 2.586 179.531 176.870 0.125 0.000 1.103 171 L CA 1.480 56.349 54.840 0.049 0.000 0.769 171 L CB -0.679 41.413 42.059 0.056 0.000 0.908 171 L HN 0.368 nan 8.230 nan 0.000 0.438 172 I N -1.017 119.597 120.570 0.073 0.000 2.614 172 I HA -0.177 4.092 4.170 0.165 0.000 0.258 172 I C 2.355 178.576 176.117 0.173 0.000 1.189 172 I CA 1.016 62.401 61.300 0.143 0.000 1.462 172 I CB -0.753 37.267 38.000 0.033 0.000 1.092 172 I HN 0.331 nan 8.210 nan 0.000 0.442 173 G N -0.637 108.255 108.800 0.152 0.000 2.470 173 G HA2 -0.224 3.835 3.960 0.165 0.000 0.220 173 G HA3 -0.224 3.835 3.960 0.165 0.000 0.220 173 G C 1.363 176.504 174.900 0.402 0.000 1.121 173 G CA 1.074 46.316 45.100 0.236 0.000 0.766 173 G HN 0.509 nan 8.290 nan 0.000 0.553 174 C N -2.456 117.035 119.300 0.318 0.000 3.227 174 C HA 0.472 5.031 4.460 0.165 0.000 0.291 174 C C 2.915 178.071 174.990 0.276 0.000 2.322 174 C CA 1.491 60.710 59.018 0.335 0.000 1.499 174 C CB -0.437 27.420 27.740 0.196 0.000 1.621 174 C HN 0.362 nan 8.230 nan 0.000 0.665 175 G N 0.501 109.407 108.800 0.178 0.000 2.491 175 G HA2 -0.225 3.834 3.960 0.165 0.000 0.218 175 G HA3 -0.225 3.834 3.960 0.165 0.000 0.218 175 G C 1.386 176.391 174.900 0.174 0.000 1.180 175 G CA 1.536 46.729 45.100 0.154 0.000 0.774 175 G HN 0.621 nan 8.290 nan 0.000 0.562 176 F N 2.626 122.626 119.950 0.085 0.000 2.113 176 F HA -0.132 4.497 4.527 0.171 0.000 0.297 176 F C 3.116 178.970 175.800 0.090 0.000 1.103 176 F CA 2.110 60.136 58.000 0.044 0.000 1.248 176 F CB -0.268 38.710 39.000 -0.037 0.000 0.999 176 F HN 0.270 nan 8.300 nan 0.000 0.475 177 S N -0.835 114.915 115.700 0.082 0.000 2.370 177 S HA -0.225 4.344 4.470 0.165 0.000 0.226 177 S C 1.937 176.707 174.600 0.283 0.000 1.033 177 S CA 1.766 60.009 58.200 0.071 0.000 1.011 177 S CB -1.373 61.879 63.200 0.086 0.000 0.852 177 S HN 0.468 nan 8.310 nan 0.000 0.457 178 T N 2.030 116.773 114.554 0.316 0.000 2.674 178 T HA 0.038 4.487 4.350 0.165 0.000 0.265 178 T C 2.075 176.860 174.700 0.142 0.000 1.039 178 T CA 1.524 63.806 62.100 0.304 0.000 1.150 178 T CB -1.205 67.828 68.868 0.275 0.000 0.864 178 T HN 0.634 nan 8.240 nan 0.000 0.427 179 G N -0.319 108.504 108.800 0.038 0.000 2.433 179 G HA2 -0.220 3.839 3.960 0.165 0.000 0.216 179 G HA3 -0.220 3.839 3.960 0.165 0.000 0.216 179 G C 1.399 176.213 174.900 -0.143 0.000 1.186 179 G CA 0.734 45.804 45.100 -0.051 0.000 0.779 179 G HN 0.529 nan 8.290 nan 0.000 0.543 180 Y N 1.715 121.769 120.300 -0.411 0.000 2.114 180 Y HA -0.057 4.594 4.550 0.168 0.000 0.284 180 Y C 2.856 178.633 175.900 -0.206 0.000 1.143 180 Y CA 1.923 59.752 58.100 -0.452 0.000 1.135 180 Y CB -0.443 37.443 38.460 -0.956 0.000 0.980 180 Y HN 0.144 nan 8.280 nan 0.000 0.499 181 G N -1.364 107.520 108.800 0.140 0.000 2.432 181 G HA2 -0.231 3.828 3.960 0.165 0.000 0.219 181 G HA3 -0.231 3.828 3.960 0.165 0.000 0.219 181 G C 1.787 176.597 174.900 -0.149 0.000 1.135 181 G CA 0.988 46.044 45.100 -0.074 0.000 0.767 181 G HN 0.438 nan 8.290 nan 0.000 0.550 182 S N 0.755 116.427 115.700 -0.045 0.000 2.400 182 S HA -0.022 4.547 4.470 0.165 0.000 0.232 182 S C 2.663 177.317 174.600 0.091 0.000 1.025 182 S CA 1.221 59.451 58.200 0.051 0.000 0.993 182 S CB -0.187 63.089 63.200 0.127 0.000 0.808 182 S HN 0.603 nan 8.310 nan 0.000 0.478 183 A N 0.656 123.368 122.820 -0.181 0.000 1.878 183 A HA 0.114 4.533 4.320 0.165 0.000 0.213 183 A C 2.281 179.723 177.584 -0.237 0.000 1.192 183 A CA 0.933 52.835 52.037 -0.225 0.000 0.619 183 A CB -0.620 18.072 19.000 -0.513 0.000 0.837 183 A HN 0.329 nan 8.150 nan 0.000 0.446 184 V N 0.804 120.507 119.914 -0.351 0.000 2.407 184 V HA -0.199 4.020 4.120 0.165 0.000 0.245 184 V C 1.975 177.928 176.094 -0.235 0.000 1.041 184 V CA 2.257 64.368 62.300 -0.315 0.000 1.040 184 V CB -1.001 30.594 31.823 -0.381 0.000 0.671 184 V HN 0.643 nan 8.190 nan 0.000 0.455 185 N N -0.538 118.002 118.700 -0.266 0.000 2.436 185 N HA -0.007 4.832 4.740 0.165 0.000 0.178 185 N C 1.621 177.044 175.510 -0.145 0.000 1.026 185 N CA 0.776 53.676 53.050 -0.249 0.000 0.880 185 N CB 0.192 38.426 38.487 -0.423 0.000 1.061 185 N HN 0.234 nan 8.380 nan 0.000 0.434 186 V N 1.187 121.043 119.914 -0.098 0.000 2.283 186 V HA 0.011 4.230 4.120 0.165 0.000 0.239 186 V C 2.296 178.394 176.094 0.007 0.000 1.035 186 V CA 1.856 64.141 62.300 -0.024 0.000 1.018 186 V CB -0.858 30.981 31.823 0.027 0.000 0.658 186 V HN 0.287 nan 8.190 nan 0.000 0.459 187 A N -1.311 121.531 122.820 0.037 0.000 1.968 187 A HA -0.073 4.346 4.320 0.165 0.000 0.217 187 A C 1.230 178.753 177.584 -0.102 0.000 1.169 187 A CA 0.970 53.017 52.037 0.017 0.000 0.638 187 A CB -0.345 18.665 19.000 0.017 0.000 0.812 187 A HN 0.582 nan 8.150 nan 0.000 0.446 188 K N -0.679 119.618 120.400 -0.171 0.000 3.372 188 K HA -0.110 4.309 4.320 0.165 0.000 0.272 188 K C -0.517 175.842 176.600 -0.402 0.000 1.037 188 K CA 0.352 56.521 56.287 -0.196 0.000 0.777 188 K CB -2.150 30.307 32.500 -0.073 0.000 1.347 188 K HN 0.267 nan 8.250 nan 0.000 0.460 189 V N 1.662 121.187 119.914 -0.647 0.000 2.720 189 V HA -0.077 4.142 4.120 0.165 0.000 0.307 189 V C 1.344 177.213 176.094 -0.374 0.000 1.071 189 V CA 1.016 62.750 62.300 -0.944 0.000 1.199 189 V CB 0.844 32.339 31.823 -0.547 0.000 0.900 189 V HN 0.528 nan 8.190 nan 0.000 0.494 190 T N 4.990 119.458 114.554 -0.144 0.000 2.902 190 T HA 0.523 4.972 4.350 0.165 0.000 0.283 190 T C -2.546 172.187 174.700 0.055 0.000 1.009 190 T CA -2.197 59.929 62.100 0.043 0.000 1.051 190 T CB 1.752 70.724 68.868 0.174 0.000 0.999 190 T HN 0.546 nan 8.240 nan 0.000 0.474 191 P HA 0.244 nan 4.420 nan 0.000 0.268 191 P C 1.009 178.340 177.300 0.051 0.000 1.204 191 P CA 0.680 63.799 63.100 0.033 0.000 0.768 191 P CB 0.477 32.191 31.700 0.023 0.000 0.842 192 G N 1.880 110.709 108.800 0.049 0.000 2.179 192 G HA2 -0.238 3.821 3.960 0.165 0.000 0.260 192 G HA3 -0.238 3.821 3.960 0.165 0.000 0.260 192 G C 0.325 175.266 174.900 0.068 0.000 0.977 192 G CA 0.362 45.491 45.100 0.049 0.000 0.641 192 G HN 0.878 nan 8.290 nan 0.000 0.533 193 S N -0.268 115.500 115.700 0.113 0.000 2.669 193 S HA 0.751 5.320 4.470 0.165 0.000 0.270 193 S C 0.301 174.991 174.600 0.150 0.000 1.225 193 S CA 0.555 58.852 58.200 0.162 0.000 0.991 193 S CB 1.736 65.153 63.200 0.362 0.000 0.987 193 S HN 1.544 nan 8.310 nan 0.000 0.552 194 T N -1.388 113.250 114.554 0.140 0.000 2.829 194 T HA 0.666 5.115 4.350 0.165 0.000 0.282 194 T C -0.327 174.493 174.700 0.200 0.000 0.990 194 T CA -0.772 61.402 62.100 0.123 0.000 1.028 194 T CB 0.018 68.924 68.868 0.063 0.000 0.951 194 T HN 0.747 nan 8.240 nan 0.000 0.460 195 C N 2.120 121.539 119.300 0.198 0.000 2.707 195 C HA 0.965 5.524 4.460 0.165 0.000 0.313 195 C C 0.201 175.314 174.990 0.206 0.000 1.209 195 C CA -0.763 58.426 59.018 0.284 0.000 1.635 195 C CB 1.149 29.085 27.740 0.327 0.000 2.206 195 C HN 1.244 nan 8.230 nan 0.000 0.485 196 A N 1.559 124.540 122.820 0.268 0.000 2.374 196 A HA 0.800 5.219 4.320 0.165 0.000 0.305 196 A C -1.279 176.503 177.584 0.330 0.000 1.053 196 A CA -0.288 51.858 52.037 0.182 0.000 0.726 196 A CB 0.984 20.067 19.000 0.137 0.000 1.229 196 A HN 0.734 nan 8.150 nan 0.000 0.431 197 V N 2.855 122.878 119.914 0.181 0.000 2.378 197 V HA 0.372 4.591 4.120 0.165 0.000 0.288 197 V C -1.006 175.182 176.094 0.158 0.000 1.016 197 V CA -0.196 62.254 62.300 0.251 0.000 0.840 197 V CB 0.822 32.706 31.823 0.103 0.000 0.994 197 V HN 0.743 nan 8.190 nan 0.000 0.431 198 F N 3.343 123.391 119.950 0.164 0.000 2.404 198 F HA 0.679 5.309 4.527 0.171 0.000 0.358 198 F C 0.947 176.826 175.800 0.132 0.000 1.120 198 F CA 0.284 58.365 58.000 0.134 0.000 1.144 198 F CB 1.466 40.539 39.000 0.123 0.000 1.133 198 F HN 0.746 nan 8.300 nan 0.000 0.495 199 G N 4.257 113.207 108.800 0.250 0.000 3.355 199 G HA2 -0.109 3.950 3.960 0.165 0.000 0.686 199 G HA3 -0.109 3.950 3.960 0.165 0.000 0.686 199 G C -1.003 173.989 174.900 0.153 0.000 1.097 199 G CA -1.129 44.090 45.100 0.198 0.000 0.881 199 G HN 0.678 nan 8.290 nan 0.000 0.550 200 L N 2.801 124.106 121.223 0.137 0.000 3.096 200 L HA 0.489 4.928 4.340 0.165 0.000 0.272 200 L C 1.441 178.370 176.870 0.099 0.000 1.311 200 L CA 0.022 54.935 54.840 0.122 0.000 0.943 200 L CB 0.303 42.454 42.059 0.153 0.000 1.348 200 L HN 0.778 nan 8.230 nan 0.000 0.562 201 G N -0.577 108.278 108.800 0.091 0.000 2.543 201 G HA2 0.373 4.432 3.960 0.165 0.000 0.267 201 G HA3 0.373 4.432 3.960 0.165 0.000 0.267 201 G C 1.012 175.958 174.900 0.076 0.000 1.406 201 G CA 0.219 45.363 45.100 0.073 0.000 1.048 201 G HN 0.254 nan 8.290 nan 0.000 0.548 202 G N -1.285 107.555 108.800 0.067 0.000 2.442 202 G HA2 -0.137 3.922 3.960 0.165 0.000 0.219 202 G HA3 -0.137 3.922 3.960 0.165 0.000 0.219 202 G C 1.590 176.547 174.900 0.094 0.000 1.141 202 G CA 1.547 46.698 45.100 0.084 0.000 0.763 202 G HN 0.410 nan 8.290 nan 0.000 0.554 203 V N 1.300 121.262 119.914 0.080 0.000 2.323 203 V HA 0.014 4.233 4.120 0.165 0.000 0.244 203 V C 3.117 179.243 176.094 0.054 0.000 1.041 203 V CA 1.864 64.208 62.300 0.073 0.000 1.025 203 V CB -1.077 30.794 31.823 0.080 0.000 0.656 203 V HN 0.411 nan 8.190 nan 0.000 0.451 204 G N -0.138 108.704 108.800 0.070 0.000 2.402 204 G HA2 -0.177 3.882 3.960 0.165 0.000 0.216 204 G HA3 -0.177 3.882 3.960 0.165 0.000 0.216 204 G C 1.611 176.531 174.900 0.034 0.000 1.162 204 G CA 0.740 45.876 45.100 0.060 0.000 0.777 204 G HN 0.451 nan 8.290 nan 0.000 0.539 205 L N 0.798 122.059 121.223 0.063 0.000 2.141 205 L HA -0.045 4.394 4.340 0.165 0.000 0.209 205 L C 3.082 179.993 176.870 0.068 0.000 1.094 205 L CA 0.901 55.784 54.840 0.071 0.000 0.763 205 L CB -0.158 41.960 42.059 0.098 0.000 0.908 205 L HN 0.160 nan 8.230 nan 0.000 0.437 206 S N -0.218 115.520 115.700 0.064 0.000 2.402 206 S HA -0.091 4.478 4.470 0.165 0.000 0.229 206 S C 2.179 176.731 174.600 -0.081 0.000 1.021 206 S CA 1.012 59.231 58.200 0.033 0.000 0.974 206 S CB -0.128 63.050 63.200 -0.036 0.000 0.800 206 S HN 0.495 nan 8.310 nan 0.000 0.484 207 A N 1.091 123.833 122.820 -0.131 0.000 1.930 207 A HA -0.006 4.413 4.320 0.165 0.000 0.217 207 A C 2.282 179.688 177.584 -0.296 0.000 1.175 207 A CA 1.175 53.028 52.037 -0.307 0.000 0.627 207 A CB -0.796 17.969 19.000 -0.393 0.000 0.815 207 A HN 0.332 nan 8.150 nan 0.000 0.443 208 V N 0.080 119.907 119.914 -0.145 0.000 2.332 208 V HA -0.344 3.875 4.120 0.165 0.000 0.248 208 V C 2.644 178.706 176.094 -0.054 0.000 1.055 208 V CA 2.356 64.604 62.300 -0.087 0.000 1.038 208 V CB -0.721 31.096 31.823 -0.011 0.000 0.651 208 V HN 0.593 nan 8.190 nan 0.000 0.450 209 M N 0.059 119.667 119.600 0.014 0.000 2.117 209 M HA -0.094 4.485 4.480 0.165 0.000 0.262 209 M C 2.282 178.601 176.300 0.032 0.000 1.065 209 M CA 2.107 57.473 55.300 0.110 0.000 1.114 209 M CB -0.895 31.870 32.600 0.276 0.000 1.361 209 M HN 0.482 nan 8.290 nan 0.000 0.408 210 G N -0.445 108.249 108.800 -0.177 0.000 2.418 210 G HA2 -0.197 3.862 3.960 0.165 0.000 0.217 210 G HA3 -0.197 3.862 3.960 0.165 0.000 0.217 210 G C 1.502 176.170 174.900 -0.388 0.000 1.158 210 G CA 0.968 45.712 45.100 -0.594 0.000 0.771 210 G HN 0.467 nan 8.290 nan 0.000 0.545 211 C N 0.031 119.159 119.300 -0.288 0.000 2.425 211 C HA 0.044 4.603 4.460 0.165 0.000 0.277 211 C C 2.729 177.658 174.990 -0.101 0.000 1.280 211 C CA 1.192 60.096 59.018 -0.189 0.000 1.744 211 C CB -0.568 27.088 27.740 -0.139 0.000 1.989 211 C HN 0.563 nan 8.230 nan 0.000 0.491 212 K N 1.118 121.481 120.400 -0.061 0.000 2.057 212 K HA -0.101 4.318 4.320 0.165 0.000 0.206 212 K C 2.136 178.739 176.600 0.004 0.000 1.050 212 K CA 1.517 57.801 56.287 -0.006 0.000 0.935 212 K CB -0.302 32.217 32.500 0.031 0.000 0.715 212 K HN 0.389 nan 8.250 nan 0.000 0.439 213 A N 0.938 123.761 122.820 0.005 0.000 1.972 213 A HA -0.073 4.346 4.320 0.165 0.000 0.219 213 A C 2.179 179.753 177.584 -0.017 0.000 1.169 213 A CA 1.754 53.817 52.037 0.043 0.000 0.635 213 A CB -0.603 18.473 19.000 0.125 0.000 0.810 213 A HN 0.470 nan 8.150 nan 0.000 0.446 214 A N -1.843 120.921 122.820 -0.094 0.000 2.206 214 A HA 0.392 4.811 4.320 0.165 0.000 0.211 214 A C 1.774 179.330 177.584 -0.047 0.000 1.158 214 A CA 1.259 53.238 52.037 -0.096 0.000 0.761 214 A CB -0.892 18.005 19.000 -0.172 0.000 0.801 214 A HN 1.912 nan 8.150 nan 0.000 0.473 215 G N -1.864 106.923 108.800 -0.022 0.000 2.132 215 G HA2 0.123 4.182 3.960 0.165 0.000 0.228 215 G HA3 0.123 4.182 3.960 0.165 0.000 0.228 215 G C 0.396 175.303 174.900 0.012 0.000 1.000 215 G CA 0.231 45.333 45.100 0.002 0.000 0.693 215 G HN 1.589 nan 8.290 nan 0.000 0.515 216 A N -0.198 122.626 122.820 0.008 0.000 2.531 216 A HA 0.694 5.113 4.320 0.165 0.000 0.236 216 A C 1.711 179.319 177.584 0.040 0.000 1.062 216 A CA 1.138 53.199 52.037 0.040 0.000 0.760 216 A CB 0.390 19.419 19.000 0.048 0.000 0.995 216 A HN 1.828 nan 8.150 nan 0.000 0.501 217 A N 2.901 125.751 122.820 0.050 0.000 1.970 217 A HA 0.174 4.593 4.320 0.165 0.000 0.216 217 A C 1.183 178.787 177.584 0.033 0.000 1.170 217 A CA 0.913 52.973 52.037 0.037 0.000 0.645 217 A CB 0.049 19.070 19.000 0.036 0.000 0.816 217 A HN 0.790 nan 8.150 nan 0.000 0.447 218 R N -1.280 119.247 120.500 0.044 0.000 2.621 218 R HA 0.689 5.128 4.340 0.165 0.000 0.284 218 R C -1.756 174.572 176.300 0.047 0.000 0.998 218 R CA -0.359 55.762 56.100 0.035 0.000 0.895 218 R CB 1.914 32.232 30.300 0.029 0.000 1.195 218 R HN 0.197 nan 8.270 nan 0.000 0.450 219 I N 4.320 124.905 120.570 0.026 0.000 2.517 219 I HA 0.326 4.595 4.170 0.165 0.000 0.280 219 I C -0.580 175.533 176.117 -0.007 0.000 1.061 219 I CA -0.428 60.888 61.300 0.027 0.000 1.091 219 I CB 1.623 39.630 38.000 0.012 0.000 1.205 219 I HN 0.436 nan 8.210 nan 0.000 0.459 220 I N 5.564 126.128 120.570 -0.010 0.000 2.301 220 I HA 0.419 4.688 4.170 0.165 0.000 0.292 220 I C 0.734 176.791 176.117 -0.100 0.000 1.046 220 I CA -0.215 61.043 61.300 -0.069 0.000 1.282 220 I CB 1.185 39.140 38.000 -0.075 0.000 1.409 220 I HN 0.565 nan 8.210 nan 0.000 0.484 221 A N 7.025 129.766 122.820 -0.133 0.000 2.328 221 A HA 0.662 5.081 4.320 0.165 0.000 0.284 221 A C -0.322 177.151 177.584 -0.184 0.000 1.160 221 A CA -0.355 51.611 52.037 -0.119 0.000 0.818 221 A CB 0.630 19.584 19.000 -0.078 0.000 1.087 221 A HN 0.489 nan 8.150 nan 0.000 0.504 222 V N 3.627 123.441 119.914 -0.167 0.000 2.444 222 V HA 0.584 4.803 4.120 0.165 0.000 0.294 222 V C -0.582 175.542 176.094 0.050 0.000 1.022 222 V CA -0.504 61.680 62.300 -0.194 0.000 0.850 222 V CB 1.542 32.937 31.823 -0.712 0.000 0.992 222 V HN 0.995 nan 8.190 nan 0.000 0.426 223 D N 2.486 123.033 120.400 0.244 0.000 2.706 223 D HA 0.319 5.058 4.640 0.165 0.000 0.225 223 D C 0.504 176.932 176.300 0.212 0.000 1.241 223 D CA -0.472 53.674 54.000 0.243 0.000 0.784 223 D CB 2.494 43.453 40.800 0.266 0.000 1.521 223 D HN 0.492 nan 8.370 nan 0.000 0.461 224 I N -0.448 120.196 120.570 0.123 0.000 3.428 224 I HA 0.201 4.470 4.170 0.165 0.000 0.286 224 I C 0.504 176.606 176.117 -0.024 0.000 1.287 224 I CA 0.125 61.472 61.300 0.079 0.000 1.396 224 I CB -0.070 37.979 38.000 0.082 0.000 1.062 224 I HN -0.036 nan 8.210 nan 0.000 0.471 225 N N 3.075 121.723 118.700 -0.088 0.000 2.589 225 N HA 0.107 4.946 4.740 0.165 0.000 0.232 225 N C 0.923 176.135 175.510 -0.498 0.000 1.015 225 N CA -0.442 52.496 53.050 -0.187 0.000 0.931 225 N CB 0.859 39.290 38.487 -0.094 0.000 1.150 225 N HN 0.383 nan 8.380 nan 0.000 0.512 226 K N 1.199 121.205 120.400 -0.657 0.000 2.442 226 K HA -0.060 4.359 4.320 0.165 0.000 0.198 226 K C -0.155 176.010 176.600 -0.725 0.000 1.044 226 K CA 0.891 56.431 56.287 -1.245 0.000 0.948 226 K CB 0.268 32.406 32.500 -0.604 0.000 0.762 226 K HN 0.219 nan 8.250 nan 0.000 0.472 227 D N 1.344 121.526 120.400 -0.362 0.000 2.371 227 D HA -0.049 4.690 4.640 0.165 0.000 0.221 227 D C 1.129 177.365 176.300 -0.107 0.000 0.986 227 D CA 0.695 54.595 54.000 -0.167 0.000 0.899 227 D CB 0.223 40.970 40.800 -0.089 0.000 0.902 227 D HN 0.188 nan 8.370 nan 0.000 0.530 228 K N -0.158 120.146 120.400 -0.160 0.000 2.393 228 K HA 0.063 4.482 4.320 0.165 0.000 0.193 228 K C 1.427 178.141 176.600 0.190 0.000 1.026 228 K CA -0.078 56.217 56.287 0.015 0.000 1.064 228 K CB -0.030 32.496 32.500 0.043 0.000 0.833 228 K HN 0.130 nan 8.250 nan 0.000 0.521 229 F N 1.539 121.507 119.950 0.029 0.000 2.171 229 F HA -0.069 4.557 4.527 0.164 0.000 0.300 229 F C 2.362 178.177 175.800 0.025 0.000 1.090 229 F CA 0.416 58.431 58.000 0.025 0.000 1.293 229 F CB -1.255 37.758 39.000 0.023 0.000 1.013 229 F HN -0.021 nan 8.300 nan 0.000 0.486 230 A N 0.149 123.093 122.820 0.207 0.000 1.877 230 A HA -0.165 4.254 4.320 0.165 0.000 0.216 230 A C 2.386 180.031 177.584 0.103 0.000 1.186 230 A CA 1.367 53.479 52.037 0.125 0.000 0.620 230 A CB -0.465 18.586 19.000 0.084 0.000 0.822 230 A HN 0.087 nan 8.150 nan 0.000 0.443 231 K N -0.099 120.363 120.400 0.103 0.000 2.097 231 K HA -0.039 4.380 4.320 0.165 0.000 0.206 231 K C 2.268 178.926 176.600 0.097 0.000 1.049 231 K CA 1.253 57.593 56.287 0.090 0.000 0.933 231 K CB -0.735 31.816 32.500 0.085 0.000 0.717 231 K HN 0.456 nan 8.250 nan 0.000 0.442 232 A N 2.115 125.008 122.820 0.121 0.000 1.877 232 A HA -0.183 4.236 4.320 0.165 0.000 0.216 232 A C 2.105 179.726 177.584 0.062 0.000 1.186 232 A CA 1.517 53.611 52.037 0.096 0.000 0.620 232 A CB -0.250 18.819 19.000 0.115 0.000 0.822 232 A HN 0.163 nan 8.150 nan 0.000 0.443 233 K N -0.475 119.961 120.400 0.060 0.000 2.057 233 K HA -0.180 4.239 4.320 0.165 0.000 0.207 233 K C 2.015 178.642 176.600 0.044 0.000 1.049 233 K CA 1.443 57.753 56.287 0.038 0.000 0.931 233 K CB -0.330 32.192 32.500 0.037 0.000 0.714 233 K HN 0.764 nan 8.250 nan 0.000 0.440 234 E N 1.044 121.277 120.200 0.055 0.000 2.118 234 E HA -0.161 4.288 4.350 0.165 0.000 0.195 234 E C 1.629 178.265 176.600 0.060 0.000 0.992 234 E CA 0.857 57.289 56.400 0.054 0.000 0.804 234 E CB 0.060 29.793 29.700 0.056 0.000 0.741 234 E HN 0.223 nan 8.360 nan 0.000 0.458 235 L N -1.120 120.143 121.223 0.068 0.000 2.591 235 L HA 0.236 4.675 4.340 0.165 0.000 0.228 235 L C 1.423 178.332 176.870 0.065 0.000 1.133 235 L CA 0.497 55.385 54.840 0.079 0.000 0.880 235 L CB 0.545 42.661 42.059 0.095 0.000 1.033 235 L HN 0.439 nan 8.230 nan 0.000 0.450 236 G N -0.598 108.230 108.800 0.047 0.000 2.421 236 G HA2 -0.158 3.901 3.960 0.165 0.000 0.188 236 G HA3 -0.158 3.901 3.960 0.165 0.000 0.188 236 G C 0.428 175.338 174.900 0.017 0.000 1.001 236 G CA -0.227 44.893 45.100 0.033 0.000 0.693 236 G HN 0.341 nan 8.290 nan 0.000 0.479 237 A N 1.028 123.855 122.820 0.011 0.000 2.540 237 A HA 0.543 4.962 4.320 0.165 0.000 0.239 237 A C 1.642 179.215 177.584 -0.017 0.000 1.061 237 A CA 1.776 53.806 52.037 -0.012 0.000 0.758 237 A CB 0.242 19.224 19.000 -0.029 0.000 0.991 237 A HN 1.347 nan 8.150 nan 0.000 0.502 238 T N -0.244 114.296 114.554 -0.023 0.000 3.037 238 T HA 0.256 4.705 4.350 0.165 0.000 0.252 238 T C 0.394 175.068 174.700 -0.043 0.000 1.073 238 T CA 0.859 62.946 62.100 -0.021 0.000 1.091 238 T CB -0.037 68.826 68.868 -0.008 0.000 0.935 238 T HN 0.725 nan 8.240 nan 0.000 0.488 239 E N -0.769 119.386 120.200 -0.074 0.000 2.366 239 E HA 0.580 5.029 4.350 0.165 0.000 0.278 239 E C -1.774 174.700 176.600 -0.210 0.000 0.923 239 E CA -0.969 55.363 56.400 -0.114 0.000 0.761 239 E CB 2.363 32.013 29.700 -0.083 0.000 1.231 239 E HN 0.136 nan 8.360 nan 0.000 0.443 240 C N 2.826 121.922 119.300 -0.340 0.000 2.431 240 C HA 0.660 5.219 4.460 0.165 0.000 0.321 240 C C -0.500 174.080 174.990 -0.683 0.000 1.202 240 C CA -0.648 57.945 59.018 -0.708 0.000 1.398 240 C CB -0.196 26.805 27.740 -1.232 0.000 2.047 240 C HN 0.621 nan 8.230 nan 0.000 0.465 241 I N 1.106 121.388 120.570 -0.481 0.000 2.689 241 I HA 0.643 4.912 4.170 0.165 0.000 0.299 241 I C -0.964 175.254 176.117 0.168 0.000 1.059 241 I CA -0.376 60.871 61.300 -0.089 0.000 1.055 241 I CB 1.905 39.930 38.000 0.041 0.000 1.243 241 I HN 0.466 nan 8.210 nan 0.000 0.425 242 N N 5.756 124.687 118.700 0.385 0.000 2.476 242 N HA 0.466 5.305 4.740 0.165 0.000 0.257 242 N C -2.149 173.581 175.510 0.367 0.000 0.970 242 N CA -2.541 50.749 53.050 0.400 0.000 0.938 242 N CB 1.874 40.579 38.487 0.363 0.000 1.144 242 N HN 0.356 nan 8.380 nan 0.000 0.500 243 P HA -0.149 nan 4.420 nan 0.000 0.217 243 P C 0.648 178.124 177.300 0.294 0.000 1.148 243 P CA 1.413 64.676 63.100 0.271 0.000 0.828 243 P CB 0.323 32.127 31.700 0.173 0.000 0.783 244 Q N -1.042 118.878 119.800 0.201 0.000 2.437 244 Q HA -0.134 4.305 4.340 0.165 0.000 0.210 244 Q C 0.964 177.020 176.000 0.094 0.000 0.972 244 Q CA 0.839 56.721 55.803 0.131 0.000 0.903 244 Q CB -0.410 28.380 28.738 0.087 0.000 0.967 244 Q HN 0.338 nan 8.270 nan 0.000 0.486 245 D N -0.869 119.580 120.400 0.081 0.000 2.347 245 D HA -0.013 4.726 4.640 0.165 0.000 0.213 245 D C -0.427 175.710 176.300 -0.271 0.000 0.985 245 D CA 0.627 54.544 54.000 -0.137 0.000 0.879 245 D CB 0.229 40.846 40.800 -0.304 0.000 0.919 245 D HN 0.171 nan 8.370 nan 0.000 0.526 246 Y N 0.051 120.373 120.300 0.037 0.000 2.457 246 Y HA 0.325 4.975 4.550 0.168 0.000 0.333 246 Y C 1.573 177.489 175.900 0.027 0.000 1.119 246 Y CA -0.739 57.379 58.100 0.030 0.000 1.143 246 Y CB 1.582 40.059 38.460 0.030 0.000 1.230 246 Y HN -0.413 nan 8.280 nan 0.000 0.469 247 K N 0.802 121.313 120.400 0.184 0.000 2.323 247 K HA 0.049 4.468 4.320 0.165 0.000 0.197 247 K C -0.055 176.607 176.600 0.104 0.000 1.043 247 K CA 0.371 56.724 56.287 0.110 0.000 0.997 247 K CB 0.330 32.873 32.500 0.072 0.000 0.807 247 K HN 0.563 nan 8.250 nan 0.000 0.497 248 K N 1.212 121.689 120.400 0.128 0.000 2.166 248 K HA 0.388 4.807 4.320 0.165 0.000 0.245 248 K C -2.915 173.713 176.600 0.045 0.000 0.967 248 K CA -2.216 54.113 56.287 0.069 0.000 0.863 248 K CB 0.821 33.351 32.500 0.049 0.000 1.107 248 K HN -0.354 nan 8.250 nan 0.000 0.436 249 P HA -0.063 nan 4.420 nan 0.000 0.264 249 P C 0.365 177.645 177.300 -0.033 0.000 1.183 249 P CA -0.204 62.901 63.100 0.007 0.000 0.763 249 P CB 0.299 31.998 31.700 -0.001 0.000 0.807 250 I N 3.076 123.634 120.570 -0.019 0.000 2.335 250 I HA -0.272 3.997 4.170 0.165 0.000 0.251 250 I C 2.091 178.185 176.117 -0.037 0.000 1.129 250 I CA 1.600 62.856 61.300 -0.074 0.000 1.402 250 I CB -0.581 37.438 38.000 0.032 0.000 1.069 250 I HN 0.417 nan 8.210 nan 0.000 0.424 251 Q N -0.092 119.721 119.800 0.022 0.000 2.167 251 Q HA -0.202 4.237 4.340 0.165 0.000 0.202 251 Q C 1.543 177.522 176.000 -0.036 0.000 0.970 251 Q CA 1.376 57.189 55.803 0.018 0.000 0.855 251 Q CB -0.694 28.039 28.738 -0.007 0.000 0.911 251 Q HN 0.510 nan 8.270 nan 0.000 0.438 252 E N 0.956 121.124 120.200 -0.053 0.000 2.072 252 E HA -0.038 4.411 4.350 0.165 0.000 0.190 252 E C 2.424 178.978 176.600 -0.077 0.000 0.982 252 E CA 0.968 57.334 56.400 -0.057 0.000 0.803 252 E CB -0.220 29.455 29.700 -0.042 0.000 0.755 252 E HN 0.216 nan 8.360 nan 0.000 0.453 253 V N 1.920 121.754 119.914 -0.134 0.000 2.255 253 V HA -0.263 3.956 4.120 0.165 0.000 0.247 253 V C 2.602 178.607 176.094 -0.149 0.000 1.051 253 V CA 1.547 63.724 62.300 -0.205 0.000 1.018 253 V CB -0.618 30.882 31.823 -0.537 0.000 0.641 253 V HN 0.177 nan 8.190 nan 0.000 0.445 254 L N -0.650 120.493 121.223 -0.133 0.000 2.042 254 L HA -0.230 4.209 4.340 0.165 0.000 0.210 254 L C 2.593 179.438 176.870 -0.042 0.000 1.076 254 L CA 1.820 56.613 54.840 -0.079 0.000 0.749 254 L CB -0.566 41.471 42.059 -0.037 0.000 0.893 254 L HN 0.282 nan 8.230 nan 0.000 0.432 255 K N -0.051 120.325 120.400 -0.040 0.000 2.057 255 K HA -0.187 4.232 4.320 0.165 0.000 0.207 255 K C 1.944 178.531 176.600 -0.023 0.000 1.049 255 K CA 1.430 57.698 56.287 -0.033 0.000 0.931 255 K CB -0.091 32.377 32.500 -0.054 0.000 0.714 255 K HN 0.329 nan 8.250 nan 0.000 0.440 256 E N 0.116 120.298 120.200 -0.030 0.000 2.338 256 E HA -0.088 4.361 4.350 0.165 0.000 0.197 256 E C 1.604 178.199 176.600 -0.008 0.000 1.007 256 E CA 0.805 57.195 56.400 -0.016 0.000 0.849 256 E CB 0.073 29.764 29.700 -0.014 0.000 0.774 256 E HN 0.299 nan 8.360 nan 0.000 0.506 257 M N -0.327 119.264 119.600 -0.015 0.000 2.509 257 M HA -0.001 4.578 4.480 0.165 0.000 0.250 257 M C 1.023 177.322 176.300 -0.001 0.000 1.132 257 M CA 0.810 56.105 55.300 -0.008 0.000 1.080 257 M CB 0.615 33.203 32.600 -0.020 0.000 1.408 257 M HN -0.008 nan 8.290 nan 0.000 0.484 258 T N -4.154 110.401 114.554 0.003 0.000 3.415 258 T HA 0.212 4.661 4.350 0.165 0.000 0.282 258 T C -0.021 174.697 174.700 0.029 0.000 1.007 258 T CA -0.506 61.603 62.100 0.014 0.000 0.958 258 T CB -0.108 68.770 68.868 0.017 0.000 1.171 258 T HN 0.246 nan 8.240 nan 0.000 0.500 259 D N 0.981 121.397 120.400 0.026 0.000 2.708 259 D HA -0.143 4.596 4.640 0.165 0.000 0.236 259 D C 1.306 177.664 176.300 0.096 0.000 1.146 259 D CA 2.122 56.147 54.000 0.041 0.000 0.662 259 D CB -1.456 39.360 40.800 0.025 0.000 1.059 259 D HN 1.257 nan 8.370 nan 0.000 0.428 260 G N -1.906 106.934 108.800 0.067 0.000 2.179 260 G HA2 0.306 4.365 3.960 0.165 0.000 0.220 260 G HA3 0.306 4.365 3.960 0.165 0.000 0.220 260 G C 0.899 175.809 174.900 0.016 0.000 0.990 260 G CA 0.506 45.633 45.100 0.044 0.000 0.646 260 G HN 1.730 nan 8.290 nan 0.000 0.517 261 G N -2.013 106.829 108.800 0.070 0.000 2.316 261 G HA2 0.533 4.592 3.960 0.165 0.000 0.468 261 G HA3 0.533 4.592 3.960 0.165 0.000 0.468 261 G C -0.105 174.831 174.900 0.061 0.000 1.523 261 G CA 0.206 45.330 45.100 0.040 0.000 0.972 261 G HN 1.845 nan 8.290 nan 0.000 0.667 262 V N -0.897 119.033 119.914 0.027 0.000 3.133 262 V HA 0.532 4.751 4.120 0.165 0.000 0.305 262 V C 1.022 177.078 176.094 -0.063 0.000 1.084 262 V CA 0.557 62.865 62.300 0.014 0.000 1.089 262 V CB 1.422 33.279 31.823 0.056 0.000 1.073 262 V HN 0.685 nan 8.190 nan 0.000 0.477 263 D N 0.530 120.853 120.400 -0.129 0.000 2.194 263 D HA 0.098 4.837 4.640 0.165 0.000 0.204 263 D C -0.068 175.742 176.300 -0.816 0.000 0.964 263 D CA 1.782 55.510 54.000 -0.454 0.000 0.846 263 D CB 0.098 40.629 40.800 -0.449 0.000 0.962 263 D HN 0.586 nan 8.370 nan 0.000 0.490 264 F N 0.091 120.032 119.950 -0.016 0.000 2.585 264 F HA 0.216 4.833 4.527 0.150 0.000 0.319 264 F C -0.134 175.584 175.800 -0.137 0.000 1.165 264 F CA -1.010 56.918 58.000 -0.119 0.000 0.949 264 F CB 1.927 40.896 39.000 -0.051 0.000 1.218 264 F HN -0.339 nan 8.300 nan 0.000 0.453 265 S N 1.788 117.407 115.700 -0.135 0.000 2.532 265 S HA 0.870 5.439 4.470 0.165 0.000 0.301 265 S C -1.281 173.138 174.600 -0.300 0.000 1.083 265 S CA -0.705 57.480 58.200 -0.024 0.000 1.025 265 S CB 1.719 64.966 63.200 0.078 0.000 1.056 265 S HN 0.336 nan 8.310 nan 0.000 0.494 266 F N 0.581 120.675 119.950 0.239 0.000 2.547 266 F HA 0.493 5.134 4.527 0.191 0.000 0.316 266 F C 0.226 176.161 175.800 0.225 0.000 1.121 266 F CA -0.648 57.469 58.000 0.195 0.000 0.911 266 F CB 1.894 40.987 39.000 0.156 0.000 1.179 266 F HN 0.601 nan 8.300 nan 0.000 0.443 267 E N 2.942 123.310 120.200 0.279 0.000 2.109 267 E HA 0.462 4.911 4.350 0.165 0.000 0.278 267 E C -1.073 175.662 176.600 0.226 0.000 0.954 267 E CA -0.237 56.280 56.400 0.195 0.000 0.779 267 E CB 1.738 31.465 29.700 0.046 0.000 1.093 267 E HN 0.510 nan 8.360 nan 0.000 0.401 268 V N 6.812 126.872 119.914 0.244 0.000 2.647 268 V HA 0.256 4.475 4.120 0.165 0.000 0.305 268 V C 0.674 176.876 176.094 0.180 0.000 1.162 268 V CA -0.085 62.333 62.300 0.196 0.000 1.248 268 V CB -0.346 31.585 31.823 0.180 0.000 1.508 268 V HN 0.647 nan 8.190 nan 0.000 0.647 269 I N 0.385 121.060 120.570 0.174 0.000 3.814 269 I HA 0.541 4.810 4.170 0.165 0.000 0.264 269 I C 1.614 177.836 176.117 0.175 0.000 1.145 269 I CA 0.690 62.093 61.300 0.171 0.000 1.375 269 I CB 0.788 38.891 38.000 0.173 0.000 1.638 269 I HN 0.465 nan 8.210 nan 0.000 0.432 270 G N 2.381 111.260 108.800 0.132 0.000 2.151 270 G HA2 -0.127 3.932 3.960 0.165 0.000 0.156 270 G HA3 -0.127 3.932 3.960 0.165 0.000 0.156 270 G C -0.134 174.790 174.900 0.040 0.000 1.017 270 G CA -0.605 44.549 45.100 0.091 0.000 0.686 270 G HN 0.210 nan 8.290 nan 0.000 0.503 271 R N -0.639 119.891 120.500 0.049 0.000 2.711 271 R HA 0.665 5.104 4.340 0.165 0.000 0.284 271 R C 1.534 177.845 176.300 0.019 0.000 0.968 271 R CA -0.952 55.168 56.100 0.032 0.000 0.924 271 R CB 1.265 31.595 30.300 0.051 0.000 1.162 271 R HN 0.073 nan 8.270 nan 0.000 0.465 272 L N 1.336 122.567 121.223 0.013 0.000 2.083 272 L HA -0.221 4.218 4.340 0.165 0.000 0.209 272 L C 1.759 178.632 176.870 0.005 0.000 1.083 272 L CA 1.436 56.285 54.840 0.016 0.000 0.752 272 L CB -0.440 41.628 42.059 0.015 0.000 0.899 272 L HN 0.752 nan 8.230 nan 0.000 0.433 273 D N -0.713 119.689 120.400 0.004 0.000 2.144 273 D HA -0.193 4.546 4.640 0.165 0.000 0.199 273 D C 1.917 178.190 176.300 -0.045 0.000 0.984 273 D CA 1.942 55.938 54.000 -0.007 0.000 0.834 273 D CB -0.834 39.975 40.800 0.016 0.000 0.955 273 D HN 0.368 nan 8.370 nan 0.000 0.465 274 T N -2.143 112.381 114.554 -0.049 0.000 2.985 274 T HA 0.048 4.497 4.350 0.165 0.000 0.266 274 T C 2.184 176.699 174.700 -0.308 0.000 1.076 274 T CA 0.557 62.554 62.100 -0.172 0.000 1.135 274 T CB -0.406 68.443 68.868 -0.031 0.000 0.890 274 T HN 0.068 nan 8.240 nan 0.000 0.480 275 M N 0.036 119.562 119.600 -0.123 0.000 2.175 275 M HA 0.090 4.669 4.480 0.165 0.000 0.264 275 M C 2.424 178.669 176.300 -0.091 0.000 1.063 275 M CA 1.537 56.806 55.300 -0.052 0.000 1.119 275 M CB -0.440 32.213 32.600 0.089 0.000 1.377 275 M HN 0.250 nan 8.290 nan 0.000 0.415 276 M N 0.732 120.273 119.600 -0.097 0.000 2.077 276 M HA -0.050 4.529 4.480 0.165 0.000 0.261 276 M C 2.225 178.393 176.300 -0.220 0.000 1.070 276 M CA 2.148 57.362 55.300 -0.143 0.000 1.125 276 M CB -0.641 31.907 32.600 -0.086 0.000 1.339 276 M HN 0.190 nan 8.290 nan 0.000 0.409 277 A N -1.225 121.455 122.820 -0.232 0.000 1.908 277 A HA -0.196 4.223 4.320 0.165 0.000 0.218 277 A C 2.374 179.752 177.584 -0.343 0.000 1.181 277 A CA 2.376 54.275 52.037 -0.229 0.000 0.627 277 A CB -1.483 17.420 19.000 -0.161 0.000 0.818 277 A HN 0.611 nan 8.150 nan 0.000 0.445 278 S N -0.891 114.415 115.700 -0.658 0.000 2.368 278 S HA -0.149 4.420 4.470 0.165 0.000 0.225 278 S C 1.931 176.374 174.600 -0.262 0.000 1.030 278 S CA 1.568 59.452 58.200 -0.527 0.000 0.999 278 S CB -0.445 62.435 63.200 -0.534 0.000 0.844 278 S HN 0.539 nan 8.310 nan 0.000 0.459 279 L N 1.496 122.515 121.223 -0.340 0.000 2.056 279 L HA 0.128 4.567 4.340 0.165 0.000 0.207 279 L C 2.033 178.693 176.870 -0.350 0.000 1.078 279 L CA 1.672 56.225 54.840 -0.478 0.000 0.749 279 L CB -0.573 40.955 42.059 -0.885 0.000 0.901 279 L HN 0.373 nan 8.230 nan 0.000 0.433 280 L N -0.584 120.473 121.223 -0.277 0.000 2.201 280 L HA -0.188 4.251 4.340 0.165 0.000 0.212 280 L C 2.703 179.493 176.870 -0.133 0.000 1.105 280 L CA 1.047 55.768 54.840 -0.198 0.000 0.775 280 L CB -0.776 41.187 42.059 -0.159 0.000 0.913 280 L HN 0.635 nan 8.230 nan 0.000 0.440 281 C N -1.381 117.870 119.300 -0.080 0.000 2.539 281 C HA 0.107 4.666 4.460 0.165 0.000 0.268 281 C C 1.755 176.729 174.990 -0.028 0.000 1.395 281 C CA -1.430 57.580 59.018 -0.013 0.000 1.757 281 C CB -1.947 25.863 27.740 0.116 0.000 1.851 281 C HN 0.623 nan 8.230 nan 0.000 0.545 282 C N 1.279 120.537 119.300 -0.071 0.000 2.466 282 C HA 0.411 4.970 4.460 0.165 0.000 0.379 282 C C 0.773 175.719 174.990 -0.073 0.000 1.251 282 C CA -0.801 58.176 59.018 -0.070 0.000 2.263 282 C CB -0.555 27.117 27.740 -0.113 0.000 2.511 282 C HN 0.687 nan 8.230 nan 0.000 0.573 283 H N 2.207 121.203 119.070 -0.123 0.000 3.064 283 H HA -0.022 4.630 4.556 0.160 0.000 0.329 283 H C 1.409 176.667 175.328 -0.117 0.000 1.020 283 H CA 1.831 57.812 56.048 -0.111 0.000 1.402 283 H CB 0.793 30.488 29.762 -0.111 0.000 1.379 283 H HN 0.984 nan 8.280 nan 0.000 0.594 284 E N 3.288 123.272 120.200 -0.360 0.000 2.268 284 E HA -0.090 4.359 4.350 0.165 0.000 0.195 284 E C 1.297 177.891 176.600 -0.010 0.000 0.995 284 E CA 0.985 57.277 56.400 -0.179 0.000 0.836 284 E CB 0.132 29.695 29.700 -0.228 0.000 0.763 284 E HN 0.548 nan 8.360 nan 0.000 0.491 285 A N 0.711 123.675 122.820 0.240 0.000 2.063 285 A HA 0.129 4.548 4.320 0.165 0.000 0.211 285 A C 2.028 179.655 177.584 0.071 0.000 1.177 285 A CA 0.510 52.648 52.037 0.168 0.000 0.759 285 A CB 0.111 19.228 19.000 0.195 0.000 0.857 285 A HN 0.607 nan 8.150 nan 0.000 0.468 286 C N -2.578 116.762 119.300 0.066 0.000 3.626 286 C HA 0.591 5.150 4.460 0.165 0.000 0.276 286 C C 1.109 176.004 174.990 -0.159 0.000 1.694 286 C CA -0.470 58.493 59.018 -0.091 0.000 1.785 286 C CB -0.792 26.837 27.740 -0.185 0.000 3.152 286 C HN 0.492 nan 8.230 nan 0.000 0.571 287 G N 1.001 109.740 108.800 -0.102 0.000 2.476 287 G HA2 0.548 4.607 3.960 0.165 0.000 0.269 287 G HA3 0.548 4.607 3.960 0.165 0.000 0.269 287 G C -0.730 174.054 174.900 -0.192 0.000 1.195 287 G CA 0.182 45.167 45.100 -0.191 0.000 0.843 287 G HN 0.349 nan 8.290 nan 0.000 0.545 288 T N 0.059 114.462 114.554 -0.251 0.000 2.848 288 T HA 0.550 4.999 4.350 0.165 0.000 0.285 288 T C -0.479 174.163 174.700 -0.096 0.000 0.995 288 T CA -0.343 61.690 62.100 -0.111 0.000 0.970 288 T CB 1.635 70.498 68.868 -0.008 0.000 0.976 288 T HN 0.517 nan 8.240 nan 0.000 0.441 289 S N 2.271 117.951 115.700 -0.034 0.000 2.561 289 S HA 0.691 5.260 4.470 0.165 0.000 0.303 289 S C -0.787 173.867 174.600 0.090 0.000 1.110 289 S CA -0.540 57.636 58.200 -0.040 0.000 1.034 289 S CB 0.712 63.863 63.200 -0.081 0.000 1.010 289 S HN 0.477 nan 8.310 nan 0.000 0.482 290 V N 6.470 126.343 119.914 -0.069 0.000 2.417 290 V HA 0.492 4.711 4.120 0.165 0.000 0.291 290 V C -0.143 176.016 176.094 0.109 0.000 1.024 290 V CA -0.675 61.636 62.300 0.018 0.000 0.861 290 V CB 1.462 33.268 31.823 -0.029 0.000 0.985 290 V HN 0.818 nan 8.190 nan 0.000 0.436 291 I N 4.872 125.497 120.570 0.092 0.000 2.371 291 I HA 0.256 4.525 4.170 0.165 0.000 0.290 291 I C 0.644 176.814 176.117 0.088 0.000 1.028 291 I CA 0.076 61.426 61.300 0.083 0.000 1.345 291 I CB 1.544 39.533 38.000 -0.018 0.000 1.407 291 I HN 0.413 nan 8.210 nan 0.000 0.501 292 V N 4.883 124.874 119.914 0.129 0.000 3.250 292 V HA 0.172 4.391 4.120 0.165 0.000 0.240 292 V C 1.239 177.400 176.094 0.111 0.000 1.275 292 V CA 0.198 62.578 62.300 0.133 0.000 1.206 292 V CB 0.229 32.158 31.823 0.177 0.000 0.976 292 V HN 0.849 nan 8.190 nan 0.000 0.467 293 G N 0.860 109.731 108.800 0.118 0.000 2.491 293 G HA2 0.340 4.399 3.960 0.165 0.000 0.238 293 G HA3 0.340 4.399 3.960 0.165 0.000 0.238 293 G C -0.399 174.551 174.900 0.085 0.000 1.277 293 G CA 0.063 45.235 45.100 0.120 0.000 0.851 293 G HN 0.106 nan 8.290 nan 0.000 0.573 294 V N 5.470 125.449 119.914 0.108 0.000 2.432 294 V HA 0.225 4.444 4.120 0.165 0.000 0.271 294 V C -1.236 174.821 176.094 -0.063 0.000 1.046 294 V CA -1.093 61.229 62.300 0.036 0.000 0.945 294 V CB 1.230 33.111 31.823 0.098 0.000 0.992 294 V HN 0.702 nan 8.190 nan 0.000 0.471 295 P HA 0.303 nan 4.420 nan 0.000 0.274 295 P C -2.715 174.508 177.300 -0.128 0.000 1.246 295 P CA -1.802 61.249 63.100 -0.082 0.000 0.795 295 P CB 0.289 31.958 31.700 -0.051 0.000 1.006 296 P HA 0.073 nan 4.420 nan 0.000 0.271 296 P C -0.168 177.092 177.300 -0.067 0.000 1.216 296 P CA -0.007 63.029 63.100 -0.106 0.000 0.771 296 P CB 0.129 31.786 31.700 -0.070 0.000 0.864 297 A N 3.433 126.219 122.820 -0.057 0.000 2.592 297 A HA 0.022 4.441 4.320 0.165 0.000 0.250 297 A C 1.266 178.835 177.584 -0.025 0.000 1.017 297 A CA 0.980 52.998 52.037 -0.033 0.000 0.794 297 A CB -1.315 17.673 19.000 -0.020 0.000 0.917 297 A HN 0.598 nan 8.150 nan 0.000 0.515 298 S N 0.471 116.157 115.700 -0.022 0.000 3.445 298 S HA -0.194 4.375 4.470 0.165 0.000 0.319 298 S C 0.277 174.866 174.600 -0.018 0.000 1.209 298 S CA 1.744 59.933 58.200 -0.018 0.000 0.934 298 S CB -1.613 61.580 63.200 -0.012 0.000 0.999 298 S HN 0.919 nan 8.310 nan 0.000 0.582 299 Q N 0.628 120.415 119.800 -0.022 0.000 2.230 299 Q HA 0.471 4.910 4.340 0.165 0.000 0.253 299 Q C 0.041 176.033 176.000 -0.014 0.000 0.919 299 Q CA -0.279 55.514 55.803 -0.016 0.000 0.908 299 Q CB 0.879 29.607 28.738 -0.017 0.000 1.245 299 Q HN 0.479 nan 8.270 nan 0.000 0.437 300 N N 1.385 120.081 118.700 -0.005 0.000 2.384 300 N HA 0.499 5.338 4.740 0.165 0.000 0.301 300 N C -0.964 174.558 175.510 0.020 0.000 1.133 300 N CA -0.617 52.434 53.050 0.002 0.000 0.853 300 N CB 1.553 40.041 38.487 0.002 0.000 1.241 300 N HN 0.235 nan 8.380 nan 0.000 0.502 301 L N 0.522 121.770 121.223 0.043 0.000 2.399 301 L HA 0.381 4.820 4.340 0.165 0.000 0.265 301 L C 0.321 177.232 176.870 0.068 0.000 1.089 301 L CA -0.400 54.485 54.840 0.075 0.000 0.802 301 L CB 1.579 43.737 42.059 0.165 0.000 1.180 301 L HN 0.438 nan 8.230 nan 0.000 0.454 302 S N 2.996 118.727 115.700 0.052 0.000 2.566 302 S HA 0.644 5.213 4.470 0.165 0.000 0.324 302 S C -0.720 173.897 174.600 0.030 0.000 1.081 302 S CA -0.645 57.577 58.200 0.036 0.000 1.105 302 S CB 0.243 63.453 63.200 0.015 0.000 0.981 302 S HN 0.425 nan 8.310 nan 0.000 0.464 303 I N 2.755 123.352 120.570 0.044 0.000 2.608 303 I HA 0.618 4.887 4.170 0.165 0.000 0.295 303 I C -0.512 175.607 176.117 0.003 0.000 1.049 303 I CA -0.884 60.423 61.300 0.012 0.000 1.063 303 I CB 1.877 39.893 38.000 0.027 0.000 1.248 303 I HN 0.436 nan 8.210 nan 0.000 0.424 304 N N 6.214 124.897 118.700 -0.029 0.000 2.430 304 N HA 0.332 5.171 4.740 0.165 0.000 0.265 304 N C -1.919 173.575 175.510 -0.027 0.000 1.100 304 N CA -1.827 51.208 53.050 -0.026 0.000 0.961 304 N CB 1.620 40.084 38.487 -0.039 0.000 1.075 304 N HN 0.470 nan 8.380 nan 0.000 0.478 305 P HA -0.103 nan 4.420 nan 0.000 0.221 305 P C 1.328 178.617 177.300 -0.018 0.000 1.145 305 P CA 0.838 63.938 63.100 0.001 0.000 0.795 305 P CB 0.203 31.908 31.700 0.009 0.000 0.775 306 M N -1.131 118.451 119.600 -0.030 0.000 2.267 306 M HA -0.102 4.477 4.480 0.165 0.000 0.263 306 M C 1.618 177.882 176.300 -0.059 0.000 1.063 306 M CA 1.523 56.799 55.300 -0.039 0.000 1.090 306 M CB -1.177 31.398 32.600 -0.040 0.000 1.392 306 M HN -0.126 nan 8.290 nan 0.000 0.422 307 L N -1.407 119.767 121.223 -0.081 0.000 2.191 307 L HA -0.219 4.220 4.340 0.165 0.000 0.212 307 L C 1.930 178.732 176.870 -0.114 0.000 1.103 307 L CA 0.930 55.696 54.840 -0.124 0.000 0.769 307 L CB -0.640 41.307 42.059 -0.186 0.000 0.908 307 L HN 0.350 nan 8.230 nan 0.000 0.438 308 L N -1.740 119.443 121.223 -0.067 0.000 2.316 308 L HA -0.063 4.376 4.340 0.165 0.000 0.207 308 L C 2.321 179.178 176.870 -0.021 0.000 1.070 308 L CA 0.026 54.847 54.840 -0.032 0.000 0.820 308 L CB -0.285 41.788 42.059 0.023 0.000 0.992 308 L HN 0.136 nan 8.230 nan 0.000 0.466 309 L N 0.744 121.955 121.223 -0.020 0.000 2.129 309 L HA -0.207 4.232 4.340 0.165 0.000 0.212 309 L C 2.638 179.497 176.870 -0.019 0.000 1.087 309 L CA 2.350 57.181 54.840 -0.015 0.000 0.757 309 L CB -0.646 41.404 42.059 -0.015 0.000 0.896 309 L HN 0.432 nan 8.230 nan 0.000 0.434 310 T N -4.129 110.407 114.554 -0.030 0.000 3.007 310 T HA 0.184 4.633 4.350 0.165 0.000 0.270 310 T C 1.406 176.096 174.700 -0.016 0.000 1.107 310 T CA 0.712 62.796 62.100 -0.027 0.000 1.118 310 T CB -0.147 68.694 68.868 -0.044 0.000 0.889 310 T HN 0.559 nan 8.240 nan 0.000 0.506 311 G N 0.576 109.365 108.800 -0.019 0.000 2.370 311 G HA2 -0.078 3.981 3.960 0.165 0.000 0.174 311 G HA3 -0.078 3.981 3.960 0.165 0.000 0.174 311 G C 0.093 174.981 174.900 -0.021 0.000 1.002 311 G CA -0.723 44.370 45.100 -0.013 0.000 0.730 311 G HN 0.545 nan 8.290 nan 0.000 0.497 312 R N 0.424 120.903 120.500 -0.035 0.000 2.615 312 R HA 0.579 5.018 4.340 0.165 0.000 0.270 312 R C -0.507 175.788 176.300 -0.009 0.000 1.081 312 R CA 0.331 56.403 56.100 -0.048 0.000 1.154 312 R CB 0.657 30.898 30.300 -0.097 0.000 1.063 312 R HN 0.103 nan 8.270 nan 0.000 0.519 313 T N 1.454 116.009 114.554 0.002 0.000 2.809 313 T HA 0.214 4.663 4.350 0.165 0.000 0.284 313 T C -1.513 173.270 174.700 0.138 0.000 0.992 313 T CA -0.504 61.631 62.100 0.060 0.000 0.957 313 T CB 0.778 69.669 68.868 0.039 0.000 0.942 313 T HN 0.396 nan 8.240 nan 0.000 0.439 314 W N 6.247 127.517 121.300 -0.049 0.000 2.471 314 W HA 0.599 5.237 4.660 -0.037 0.000 0.318 314 W C -0.609 175.883 176.519 -0.046 0.000 1.034 314 W CA -1.648 55.664 57.345 -0.056 0.000 1.224 314 W CB 0.755 30.181 29.460 -0.056 0.000 1.335 314 W HN 0.660 nan 8.180 nan 0.000 0.452 315 K N 4.208 124.668 120.400 0.101 0.000 2.495 315 K HA 0.955 5.374 4.320 0.165 0.000 0.268 315 K C -0.632 175.910 176.600 -0.097 0.000 1.008 315 K CA -1.039 55.215 56.287 -0.055 0.000 0.882 315 K CB 1.945 34.445 32.500 0.000 0.000 1.443 315 K HN 0.521 nan 8.250 nan 0.000 0.447 316 G N -0.560 108.170 108.800 -0.117 0.000 2.694 316 G HA2 0.816 4.875 3.960 0.165 0.000 0.290 316 G HA3 0.816 4.875 3.960 0.165 0.000 0.290 316 G C -1.723 173.145 174.900 -0.054 0.000 1.386 316 G CA -0.603 44.444 45.100 -0.090 0.000 0.872 316 G HN 0.840 nan 8.290 nan 0.000 0.475 317 A N -1.247 121.566 122.820 -0.012 0.000 2.586 317 A HA 0.798 5.217 4.320 0.165 0.000 0.291 317 A C -0.811 176.827 177.584 0.090 0.000 1.062 317 A CA 0.044 52.093 52.037 0.021 0.000 0.666 317 A CB 0.994 20.021 19.000 0.045 0.000 1.281 317 A HN 2.225 nan 8.150 nan 0.000 0.421 318 V N -1.919 118.087 119.914 0.154 0.000 2.732 318 V HA 0.781 5.000 4.120 0.165 0.000 0.310 318 V C 0.511 176.835 176.094 0.383 0.000 1.053 318 V CA -0.267 62.210 62.300 0.295 0.000 0.957 318 V CB 0.976 33.032 31.823 0.388 0.000 1.018 318 V HN 1.708 nan 8.190 nan 0.000 0.452 319 Y N 2.530 123.057 120.300 0.378 0.000 4.324 319 Y HA -0.196 4.451 4.550 0.161 0.000 0.224 319 Y C 1.649 177.717 175.900 0.281 0.000 1.113 319 Y CA 1.464 59.744 58.100 0.299 0.000 1.887 319 Y CB -1.259 37.226 38.460 0.042 0.000 1.602 319 Y HN 2.073 nan 8.280 nan 0.000 0.654 320 G N -0.863 108.153 108.800 0.360 0.000 2.203 320 G HA2 0.037 4.096 3.960 0.165 0.000 0.263 320 G HA3 0.037 4.096 3.960 0.165 0.000 0.263 320 G C 1.795 176.686 174.900 -0.015 0.000 1.012 320 G CA 1.219 46.434 45.100 0.193 0.000 0.749 320 G HN 2.015 nan 8.290 nan 0.000 0.512 321 G N -2.075 106.758 108.800 0.055 0.000 2.184 321 G HA2 -0.237 3.822 3.960 0.165 0.000 0.264 321 G HA3 -0.237 3.822 3.960 0.165 0.000 0.264 321 G C 0.404 175.246 174.900 -0.097 0.000 0.975 321 G CA 0.521 45.592 45.100 -0.048 0.000 0.642 321 G HN 1.208 nan 8.290 nan 0.000 0.536 322 F N 1.590 121.538 119.950 -0.004 0.000 2.495 322 F HA 0.394 5.024 4.527 0.172 0.000 0.365 322 F C 1.330 177.037 175.800 -0.155 0.000 1.090 322 F CA -0.001 57.944 58.000 -0.091 0.000 1.235 322 F CB 0.766 39.664 39.000 -0.169 0.000 1.119 322 F HN -0.105 nan 8.300 nan 0.000 0.562 323 K N 2.543 122.993 120.400 0.083 0.000 2.378 323 K HA 0.037 4.456 4.320 0.165 0.000 0.288 323 K C 1.242 177.790 176.600 -0.087 0.000 1.057 323 K CA 0.154 56.437 56.287 -0.006 0.000 0.971 323 K CB 0.694 33.199 32.500 0.008 0.000 0.975 323 K HN 0.834 nan 8.250 nan 0.000 0.475 324 S N 3.626 119.200 115.700 -0.210 0.000 2.359 324 S HA -0.297 4.272 4.470 0.165 0.000 0.223 324 S C 1.910 176.374 174.600 -0.227 0.000 1.039 324 S CA 1.411 59.386 58.200 -0.375 0.000 1.042 324 S CB -0.119 62.866 63.200 -0.359 0.000 0.915 324 S HN 0.672 nan 8.310 nan 0.000 0.439 325 K N 1.104 121.429 120.400 -0.124 0.000 2.103 325 K HA -0.025 4.394 4.320 0.165 0.000 0.204 325 K C 2.270 178.830 176.600 -0.067 0.000 1.052 325 K CA 1.409 57.647 56.287 -0.081 0.000 0.945 325 K CB -0.115 32.355 32.500 -0.051 0.000 0.722 325 K HN 0.612 nan 8.250 nan 0.000 0.443 326 E N -0.986 119.182 120.200 -0.053 0.000 2.112 326 E HA -0.057 4.392 4.350 0.165 0.000 0.190 326 E C 1.956 178.536 176.600 -0.032 0.000 0.979 326 E CA 0.881 57.265 56.400 -0.027 0.000 0.814 326 E CB 0.038 29.736 29.700 -0.003 0.000 0.762 326 E HN 0.477 nan 8.360 nan 0.000 0.460 327 G N 1.168 109.936 108.800 -0.053 0.000 2.394 327 G HA2 -0.193 3.866 3.960 0.165 0.000 0.215 327 G HA3 -0.193 3.866 3.960 0.165 0.000 0.215 327 G C 1.528 176.281 174.900 -0.244 0.000 1.165 327 G CA 0.282 45.326 45.100 -0.094 0.000 0.784 327 G HN 0.034 nan 8.290 nan 0.000 0.535 328 I N 1.849 122.269 120.570 -0.250 0.000 2.226 328 I HA -0.036 4.233 4.170 0.165 0.000 0.245 328 I C -0.153 175.897 176.117 -0.113 0.000 1.100 328 I CA 0.988 62.162 61.300 -0.210 0.000 1.374 328 I CB -0.734 37.169 38.000 -0.161 0.000 1.057 328 I HN 0.113 nan 8.210 nan 0.000 0.413 329 P HA -0.160 nan 4.420 nan 0.000 0.217 329 P C 1.501 178.788 177.300 -0.022 0.000 1.150 329 P CA 1.553 64.628 63.100 -0.041 0.000 0.832 329 P CB -0.023 31.659 31.700 -0.030 0.000 0.787 330 K N -0.609 119.778 120.400 -0.022 0.000 2.057 330 K HA -0.066 4.353 4.320 0.165 0.000 0.206 330 K C 2.053 178.676 176.600 0.038 0.000 1.050 330 K CA 1.110 57.406 56.287 0.015 0.000 0.935 330 K CB -0.708 31.814 32.500 0.036 0.000 0.715 330 K HN 0.169 nan 8.250 nan 0.000 0.439 331 L N 0.683 121.905 121.223 -0.001 0.000 2.083 331 L HA -0.178 4.261 4.340 0.165 0.000 0.209 331 L C 2.343 179.310 176.870 0.162 0.000 1.083 331 L CA 0.835 55.737 54.840 0.103 0.000 0.752 331 L CB -0.458 41.590 42.059 -0.019 0.000 0.899 331 L HN -0.010 nan 8.230 nan 0.000 0.433 332 V N 0.082 120.026 119.914 0.050 0.000 2.343 332 V HA -0.282 3.937 4.120 0.165 0.000 0.247 332 V C 2.759 178.882 176.094 0.049 0.000 1.051 332 V CA 1.753 64.066 62.300 0.023 0.000 1.036 332 V CB -0.828 30.978 31.823 -0.029 0.000 0.654 332 V HN 0.480 nan 8.190 nan 0.000 0.451 333 A N -0.035 122.803 122.820 0.030 0.000 1.902 333 A HA -0.260 4.159 4.320 0.165 0.000 0.217 333 A C 1.991 179.569 177.584 -0.010 0.000 1.181 333 A CA 2.071 54.116 52.037 0.013 0.000 0.623 333 A CB -0.627 18.382 19.000 0.015 0.000 0.818 333 A HN 0.538 nan 8.150 nan 0.000 0.443 334 D N -1.060 119.351 120.400 0.018 0.000 2.117 334 D HA -0.144 4.595 4.640 0.165 0.000 0.197 334 D C 1.621 177.744 176.300 -0.295 0.000 0.987 334 D CA 1.346 55.333 54.000 -0.021 0.000 0.829 334 D CB -0.505 40.412 40.800 0.195 0.000 0.961 334 D HN 0.506 nan 8.370 nan 0.000 0.460 335 F N 1.126 120.699 119.950 -0.628 0.000 2.095 335 F HA -0.217 4.408 4.527 0.164 0.000 0.298 335 F C 2.183 177.695 175.800 -0.480 0.000 1.104 335 F CA 1.274 58.710 58.000 -0.940 0.000 1.232 335 F CB -0.094 38.459 39.000 -0.745 0.000 0.987 335 F HN -0.186 nan 8.300 nan 0.000 0.475 336 M N 0.389 119.886 119.600 -0.170 0.000 2.213 336 M HA -0.097 4.482 4.480 0.165 0.000 0.263 336 M C 2.289 178.443 176.300 -0.243 0.000 1.062 336 M CA 1.471 56.667 55.300 -0.173 0.000 1.105 336 M CB -1.927 30.661 32.600 -0.021 0.000 1.385 336 M HN 0.352 nan 8.290 nan 0.000 0.417 337 A N -0.469 122.219 122.820 -0.221 0.000 2.238 337 A HA 0.010 4.429 4.320 0.165 0.000 0.208 337 A C 1.047 178.495 177.584 -0.226 0.000 1.177 337 A CA 0.340 52.271 52.037 -0.175 0.000 0.804 337 A CB -0.271 18.665 19.000 -0.107 0.000 0.823 337 A HN 0.565 nan 8.150 nan 0.000 0.482 338 K N -1.524 118.650 120.400 -0.376 0.000 3.291 338 K HA -0.188 4.231 4.320 0.165 0.000 0.290 338 K C 0.628 177.060 176.600 -0.280 0.000 1.235 338 K CA 1.041 57.087 56.287 -0.401 0.000 0.848 338 K CB -1.468 30.861 32.500 -0.286 0.000 1.295 338 K HN 0.585 nan 8.250 nan 0.000 0.497 339 K N 0.059 120.303 120.400 -0.260 0.000 2.209 339 K HA -0.097 4.322 4.320 0.165 0.000 0.204 339 K C 0.779 177.420 176.600 0.068 0.000 1.048 339 K CA 1.710 57.965 56.287 -0.052 0.000 0.940 339 K CB -0.100 32.432 32.500 0.055 0.000 0.729 339 K HN 0.388 nan 8.250 nan 0.000 0.451 340 F N -3.127 116.757 119.950 -0.110 0.000 2.668 340 F HA 0.488 5.116 4.527 0.168 0.000 0.309 340 F C -0.732 174.968 175.800 -0.167 0.000 1.117 340 F CA -1.343 56.601 58.000 -0.093 0.000 0.951 340 F CB 1.390 40.344 39.000 -0.077 0.000 1.323 340 F HN -0.384 nan 8.300 nan 0.000 0.451 341 S N 0.884 116.654 115.700 0.116 0.000 2.607 341 S HA 0.716 5.285 4.470 0.165 0.000 0.303 341 S C -0.345 174.381 174.600 0.211 0.000 1.086 341 S CA -0.734 57.489 58.200 0.038 0.000 0.995 341 S CB 1.603 64.801 63.200 -0.003 0.000 1.084 341 S HN 0.829 nan 8.310 nan 0.000 0.507 342 L N 1.933 123.294 121.223 0.231 0.000 2.858 342 L HA 0.289 4.728 4.340 0.165 0.000 0.251 342 L C 0.981 177.921 176.870 0.118 0.000 1.149 342 L CA -0.061 54.879 54.840 0.167 0.000 0.955 342 L CB 0.038 42.172 42.059 0.126 0.000 1.289 342 L HN 0.539 nan 8.230 nan 0.000 0.542 343 D N 1.603 122.065 120.400 0.104 0.000 2.133 343 D HA -0.208 4.531 4.640 0.165 0.000 0.195 343 D C 2.208 178.540 176.300 0.053 0.000 0.997 343 D CA 1.681 55.720 54.000 0.064 0.000 0.840 343 D CB 0.117 40.941 40.800 0.040 0.000 0.947 343 D HN 0.321 nan 8.370 nan 0.000 0.452 344 A N 0.354 123.213 122.820 0.065 0.000 2.019 344 A HA -0.097 4.322 4.320 0.165 0.000 0.219 344 A C 2.317 179.942 177.584 0.068 0.000 1.164 344 A CA 0.806 52.880 52.037 0.061 0.000 0.644 344 A CB -0.574 18.470 19.000 0.074 0.000 0.805 344 A HN 0.241 nan 8.150 nan 0.000 0.449 345 L N -0.862 120.412 121.223 0.085 0.000 2.341 345 L HA 0.147 4.586 4.340 0.165 0.000 0.214 345 L C 0.261 177.171 176.870 0.066 0.000 1.115 345 L CA 0.264 55.157 54.840 0.088 0.000 0.820 345 L CB -0.213 41.917 42.059 0.119 0.000 0.944 345 L HN 0.236 nan 8.230 nan 0.000 0.452 346 I N 0.782 121.382 120.570 0.050 0.000 2.282 346 I HA 0.009 4.278 4.170 0.165 0.000 0.290 346 I C 1.350 177.472 176.117 0.010 0.000 1.090 346 I CA -0.091 61.229 61.300 0.034 0.000 1.231 346 I CB 1.111 39.126 38.000 0.025 0.000 1.434 346 I HN 0.108 nan 8.210 nan 0.000 0.487 347 T N 0.559 115.128 114.554 0.025 0.000 3.051 347 T HA 0.136 4.585 4.350 0.165 0.000 0.255 347 T C 0.450 174.958 174.700 -0.319 0.000 1.085 347 T CA 0.530 62.583 62.100 -0.079 0.000 1.109 347 T CB -0.035 68.855 68.868 0.036 0.000 0.921 347 T HN 0.476 nan 8.240 nan 0.000 0.488 348 H N 0.134 119.188 119.070 -0.027 0.000 2.974 348 H HA 0.643 5.297 4.556 0.165 0.000 0.366 348 H C -1.132 174.171 175.328 -0.042 0.000 1.155 348 H CA -0.973 55.053 56.048 -0.036 0.000 1.186 348 H CB 2.336 32.068 29.762 -0.050 0.000 1.799 348 H HN 0.235 nan 8.280 nan 0.000 0.541 349 V N 1.181 121.134 119.914 0.064 0.000 2.656 349 V HA 0.782 5.001 4.120 0.165 0.000 0.307 349 V C -0.909 175.187 176.094 0.003 0.000 1.051 349 V CA -0.679 61.631 62.300 0.016 0.000 0.893 349 V CB 1.685 33.507 31.823 -0.002 0.000 0.999 349 V HN 0.594 nan 8.190 nan 0.000 0.426 350 L N 3.515 124.721 121.223 -0.030 0.000 2.469 350 L HA 0.654 5.093 4.340 0.165 0.000 0.256 350 L C -2.791 174.031 176.870 -0.081 0.000 1.006 350 L CA -1.841 52.967 54.840 -0.052 0.000 0.832 350 L CB 3.468 45.483 42.059 -0.073 0.000 1.421 350 L HN 0.435 nan 8.230 nan 0.000 0.410 351 P HA 0.110 nan 4.420 nan 0.000 0.274 351 P C 0.348 177.561 177.300 -0.146 0.000 1.231 351 P CA -0.230 62.816 63.100 -0.091 0.000 0.790 351 P CB 0.518 32.180 31.700 -0.063 0.000 0.951 352 F N 2.121 121.842 119.950 -0.382 0.000 2.154 352 F HA -0.283 4.342 4.527 0.164 0.000 0.301 352 F C 1.605 177.219 175.800 -0.310 0.000 1.087 352 F CA 1.673 59.367 58.000 -0.510 0.000 1.274 352 F CB -0.032 38.455 39.000 -0.854 0.000 1.009 352 F HN 0.297 nan 8.300 nan 0.000 0.485 353 E N 0.469 120.449 120.200 -0.367 0.000 2.265 353 E HA -0.165 4.284 4.350 0.165 0.000 0.196 353 E C 1.127 177.526 176.600 -0.335 0.000 0.996 353 E CA 1.103 57.276 56.400 -0.379 0.000 0.832 353 E CB -0.206 29.398 29.700 -0.160 0.000 0.756 353 E HN 0.407 nan 8.360 nan 0.000 0.491 354 K N 0.249 120.481 120.400 -0.280 0.000 2.570 354 K HA 0.214 4.633 4.320 0.165 0.000 0.210 354 K C 1.290 177.751 176.600 -0.232 0.000 1.048 354 K CA -0.174 55.990 56.287 -0.205 0.000 1.167 354 K CB 0.136 32.556 32.500 -0.134 0.000 0.892 354 K HN 0.141 nan 8.250 nan 0.000 0.480 355 I N 1.082 121.427 120.570 -0.375 0.000 2.194 355 I HA -0.407 3.862 4.170 0.165 0.000 0.246 355 I C 1.492 177.537 176.117 -0.121 0.000 1.093 355 I CA 1.565 62.641 61.300 -0.373 0.000 1.355 355 I CB 0.109 37.670 38.000 -0.732 0.000 1.046 355 I HN 0.347 nan 8.210 nan 0.000 0.413 356 N N 0.911 119.555 118.700 -0.094 0.000 2.104 356 N HA -0.231 4.608 4.740 0.165 0.000 0.190 356 N C 1.681 177.217 175.510 0.043 0.000 1.024 356 N CA 1.679 54.754 53.050 0.041 0.000 0.853 356 N CB -0.335 38.161 38.487 0.015 0.000 1.008 356 N HN 0.558 nan 8.380 nan 0.000 0.424 357 E N -0.045 120.137 120.200 -0.030 0.000 2.153 357 E HA -0.086 4.363 4.350 0.165 0.000 0.194 357 E C 1.986 178.535 176.600 -0.085 0.000 0.988 357 E CA 0.871 57.241 56.400 -0.050 0.000 0.811 357 E CB -0.199 29.461 29.700 -0.066 0.000 0.746 357 E HN 0.397 nan 8.360 nan 0.000 0.466 358 G N 0.402 109.146 108.800 -0.093 0.000 2.422 358 G HA2 -0.229 3.830 3.960 0.165 0.000 0.218 358 G HA3 -0.229 3.830 3.960 0.165 0.000 0.218 358 G C 1.185 175.932 174.900 -0.256 0.000 1.146 358 G CA 0.330 45.322 45.100 -0.181 0.000 0.769 358 G HN 0.140 nan 8.290 nan 0.000 0.547 359 F N 1.306 121.116 119.950 -0.234 0.000 2.259 359 F HA 0.078 4.704 4.527 0.164 0.000 0.298 359 F C 2.330 177.784 175.800 -0.576 0.000 1.088 359 F CA 0.964 58.754 58.000 -0.350 0.000 1.358 359 F CB 0.027 38.925 39.000 -0.170 0.000 1.040 359 F HN 0.047 nan 8.300 nan 0.000 0.505 360 D N 0.262 120.580 120.400 -0.137 0.000 2.117 360 D HA -0.142 4.597 4.640 0.165 0.000 0.197 360 D C 2.458 178.677 176.300 -0.135 0.000 0.987 360 D CA 1.112 55.064 54.000 -0.080 0.000 0.829 360 D CB -0.478 40.317 40.800 -0.009 0.000 0.961 360 D HN 0.230 nan 8.370 nan 0.000 0.460 361 L N 0.154 121.255 121.223 -0.205 0.000 2.046 361 L HA -0.169 4.270 4.340 0.165 0.000 0.208 361 L C 2.429 179.169 176.870 -0.216 0.000 1.077 361 L CA 0.490 55.178 54.840 -0.254 0.000 0.747 361 L CB -0.351 41.453 42.059 -0.425 0.000 0.896 361 L HN 0.076 nan 8.230 nan 0.000 0.432 362 L N -0.538 120.519 121.223 -0.277 0.000 2.012 362 L HA -0.259 4.180 4.340 0.165 0.000 0.210 362 L C 2.444 179.284 176.870 -0.050 0.000 1.073 362 L CA 1.955 56.666 54.840 -0.215 0.000 0.748 362 L CB -0.611 41.243 42.059 -0.341 0.000 0.891 362 L HN 0.260 nan 8.230 nan 0.000 0.431 363 H N -1.484 117.581 119.070 -0.007 0.000 2.387 363 H HA -0.100 4.555 4.556 0.164 0.000 0.299 363 H C 2.325 177.655 175.328 0.003 0.000 1.090 363 H CA 1.086 57.145 56.048 0.020 0.000 1.332 363 H CB -0.083 29.706 29.762 0.045 0.000 1.386 363 H HN 0.561 nan 8.280 nan 0.000 0.516 364 S N -0.248 115.509 115.700 0.096 0.000 2.481 364 S HA 0.022 4.590 4.470 0.165 0.000 0.231 364 S C 1.992 176.605 174.600 0.022 0.000 0.996 364 S CA 0.632 58.858 58.200 0.043 0.000 0.942 364 S CB -0.032 63.171 63.200 0.006 0.000 0.768 364 S HN 0.702 nan 8.310 nan 0.000 0.520 365 G N 1.262 110.071 108.800 0.014 0.000 2.159 365 G HA2 -0.283 3.776 3.960 0.165 0.000 0.256 365 G HA3 -0.283 3.776 3.960 0.165 0.000 0.256 365 G C 0.758 175.659 174.900 0.002 0.000 0.977 365 G CA 0.530 45.636 45.100 0.009 0.000 0.652 365 G HN 0.568 nan 8.290 nan 0.000 0.531 366 K N 0.313 120.707 120.400 -0.010 0.000 2.305 366 K HA 0.191 4.610 4.320 0.165 0.000 0.199 366 K C 1.550 178.207 176.600 0.094 0.000 1.047 366 K CA 1.006 57.310 56.287 0.029 0.000 0.976 366 K CB 0.153 32.665 32.500 0.019 0.000 0.765 366 K HN 0.613 nan 8.250 nan 0.000 0.474 367 S N -0.490 115.203 115.700 -0.012 0.000 2.593 367 S HA 0.420 4.989 4.470 0.165 0.000 0.297 367 S C 0.751 175.378 174.600 0.044 0.000 1.112 367 S CA -0.941 57.288 58.200 0.048 0.000 1.043 367 S CB 1.505 64.609 63.200 -0.161 0.000 1.054 367 S HN -0.009 nan 8.310 nan 0.000 0.516 368 I N 0.080 120.699 120.570 0.082 0.000 4.518 368 I HA 0.313 4.582 4.170 0.165 0.000 0.231 368 I C 0.536 176.671 176.117 0.030 0.000 1.003 368 I CA -0.365 60.968 61.300 0.055 0.000 1.610 368 I CB 0.089 38.132 38.000 0.071 0.000 1.481 368 I HN 0.386 nan 8.210 nan 0.000 0.462 369 R N 1.485 122.012 120.500 0.045 0.000 2.387 369 R HA 0.433 4.872 4.340 0.165 0.000 0.314 369 R C -1.092 175.222 176.300 0.024 0.000 0.958 369 R CA -0.335 55.773 56.100 0.015 0.000 0.846 369 R CB 1.379 31.695 30.300 0.026 0.000 1.147 369 R HN 0.161 nan 8.270 nan 0.000 0.447 370 T N 2.397 116.932 114.554 -0.032 0.000 2.767 370 T HA 0.366 4.815 4.350 0.165 0.000 0.284 370 T C -0.107 174.570 174.700 -0.038 0.000 0.973 370 T CA -0.372 61.715 62.100 -0.022 0.000 0.996 370 T CB 1.476 70.277 68.868 -0.113 0.000 0.927 370 T HN 0.091 nan 8.240 nan 0.000 0.456 371 V N 5.460 125.367 119.914 -0.012 0.000 2.398 371 V HA 0.446 4.665 4.120 0.165 0.000 0.286 371 V C -0.104 175.970 176.094 -0.033 0.000 1.026 371 V CA -0.818 61.475 62.300 -0.012 0.000 0.868 371 V CB 1.381 33.204 31.823 0.001 0.000 0.982 371 V HN 0.711 nan 8.190 nan 0.000 0.443 372 L N 4.821 126.016 121.223 -0.047 0.000 2.307 372 L HA 0.614 5.053 4.340 0.165 0.000 0.282 372 L C 0.430 177.210 176.870 -0.150 0.000 1.051 372 L CA -0.318 54.451 54.840 -0.118 0.000 0.804 372 L CB 1.854 43.819 42.059 -0.158 0.000 1.197 372 L HN 0.750 nan 8.230 nan 0.000 0.431 373 T N -1.069 113.388 114.554 -0.161 0.000 2.824 373 T HA 0.621 5.070 4.350 0.165 0.000 0.280 373 T C -0.265 174.319 174.700 -0.192 0.000 0.995 373 T CA -0.590 61.453 62.100 -0.095 0.000 1.009 373 T CB 1.130 69.987 68.868 -0.017 0.000 0.955 373 T HN 0.100 nan 8.240 nan 0.000 0.452 374 F N 0.000 119.943 119.950 -0.012 0.000 2.286 374 F HA 0.000 4.626 4.527 0.164 0.000 0.279 374 F CA 0.000 57.982 58.000 -0.030 0.000 1.383 374 F CB 0.000 38.902 39.000 -0.163 0.000 1.145 374 F HN 0.000 nan 8.300 nan 0.000 0.574