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 3dgh_1_B DATA FIRST_RESID 7 DATA SEQUENCE SYDYDLIVIG GGSAGLACAK EAVLNGARVA CLDFVKPTPT LGTKWGVGGT DATA SEQUENCE cVNVGcIPKK LMHQASLLGE AVHEAAAYGW NVDDKIKPDW HKLVQSVQNH DATA SEQUENCE IKSVNWVTRV DLRDKKVEYI NGLGSFVDSH TLLAKLKSGE RTITAQTFVI DATA SEQUENCE AVGGRPRYPD IPGAVEYGIT SDDLFSLDRE PGKTLVVGAG YIGLECAGFL DATA SEQUENCE KGLGYEPTVM VRSIVLRGFD QQMAELVAAS MEERGIPFLR KTVPLSVEKQ DATA SEQUENCE DDGKLLVKYK NVETGEESED VYDTVLWAIG RKGLVDDLNL PNAGVTVQKD DATA SEQUENCE KIPVDSQEAT NVANIYAVGD IIYGKPELTP VAVLAGRLLA RRLYGGSTQR DATA SEQUENCE MDYKDVATTV FTPLEYACVG LSEEDAVKQF GADEIEVFHG YYKPTEFFIP DATA SEQUENCE QKSVRYCYLK AVAERHGDQR VYGLHYIGPV AGEVIQGFAA ALKSGLTINT DATA SEQUENCE LINTVGIHPT TAEEFTRLAI TKR 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.391 174.600 -0.348 0.000 1.055 7 S CA 0.000 58.029 58.200 -0.285 0.000 1.107 7 S CB 0.000 63.114 63.200 -0.143 0.000 0.593 8 Y N 1.663 121.953 120.300 -0.016 0.000 2.480 8 Y HA 0.433 4.989 4.550 0.011 0.000 0.323 8 Y C 1.511 177.362 175.900 -0.082 0.000 1.267 8 Y CA -0.683 57.410 58.100 -0.011 0.000 1.336 8 Y CB 0.478 38.965 38.460 0.046 0.000 1.361 8 Y HN 0.573 nan 8.280 nan 0.000 0.518 9 D N -0.215 120.226 120.400 0.067 0.000 2.123 9 D HA -0.166 4.481 4.640 0.011 0.000 0.196 9 D C -0.559 175.387 176.300 -0.591 0.000 0.992 9 D CA 1.966 55.793 54.000 -0.287 0.000 0.833 9 D CB -0.095 40.538 40.800 -0.279 0.000 0.954 9 D HN 0.380 nan 8.370 nan 0.000 0.455 10 Y N -0.335 119.999 120.300 0.057 0.000 2.545 10 Y HA 0.208 4.765 4.550 0.011 0.000 0.348 10 Y C 0.994 176.897 175.900 0.005 0.000 1.002 10 Y CA -1.082 57.016 58.100 -0.004 0.000 1.039 10 Y CB 1.540 39.963 38.460 -0.062 0.000 1.271 10 Y HN -0.357 nan 8.280 nan 0.000 0.467 11 D N 0.679 121.164 120.400 0.142 0.000 2.097 11 D HA -0.078 4.569 4.640 0.011 0.000 0.197 11 D C -0.204 176.153 176.300 0.095 0.000 0.984 11 D CA 1.743 55.813 54.000 0.118 0.000 0.826 11 D CB 0.346 41.160 40.800 0.023 0.000 0.973 11 D HN 0.267 nan 8.370 nan 0.000 0.460 12 L N 0.257 121.493 121.223 0.022 0.000 2.436 12 L HA 0.425 4.771 4.340 0.011 0.000 0.268 12 L C -1.444 175.334 176.870 -0.153 0.000 0.974 12 L CA -0.480 54.335 54.840 -0.042 0.000 0.826 12 L CB 2.141 44.210 42.059 0.017 0.000 1.291 12 L HN -0.218 nan 8.230 nan 0.000 0.406 13 I N 5.417 125.810 120.570 -0.294 0.000 2.362 13 I HA 0.439 4.616 4.170 0.011 0.000 0.289 13 I C -0.698 175.391 176.117 -0.047 0.000 0.994 13 I CA -0.901 60.249 61.300 -0.250 0.000 1.158 13 I CB 1.927 39.745 38.000 -0.304 0.000 1.315 13 I HN 0.289 nan 8.210 nan 0.000 0.451 14 V N 7.533 127.437 119.914 -0.017 0.000 2.383 14 V HA 0.353 4.479 4.120 0.011 0.000 0.275 14 V C 0.234 176.372 176.094 0.074 0.000 1.036 14 V CA -0.449 61.887 62.300 0.060 0.000 0.889 14 V CB 1.329 33.174 31.823 0.037 0.000 0.985 14 V HN 0.454 nan 8.190 nan 0.000 0.459 15 I N 4.860 125.500 120.570 0.117 0.000 2.291 15 I HA 0.689 4.866 4.170 0.011 0.000 0.290 15 I C 0.768 176.942 176.117 0.095 0.000 1.050 15 I CA 0.012 61.363 61.300 0.085 0.000 1.245 15 I CB 0.750 38.782 38.000 0.052 0.000 1.405 15 I HN 0.856 nan 8.210 nan 0.000 0.478 16 G N 3.641 112.498 108.800 0.096 0.000 3.226 16 G HA2 0.076 4.042 3.960 0.011 0.000 0.685 16 G HA3 0.076 4.042 3.960 0.011 0.000 0.685 16 G C -0.161 174.796 174.900 0.094 0.000 1.207 16 G CA -0.544 44.620 45.100 0.107 0.000 0.877 16 G HN 0.951 nan 8.290 nan 0.000 0.585 17 G N 0.612 109.469 108.800 0.095 0.000 4.486 17 G HA2 0.708 4.674 3.960 0.011 0.000 0.306 17 G HA3 0.708 4.674 3.960 0.011 0.000 0.306 17 G C 0.730 175.650 174.900 0.033 0.000 1.331 17 G CA 0.859 45.988 45.100 0.048 0.000 1.113 17 G HN 1.302 nan 8.290 nan 0.000 0.594 18 G N 0.048 108.882 108.800 0.056 0.000 2.890 18 G HA2 0.407 4.374 3.960 0.011 0.000 0.189 18 G HA3 0.407 4.374 3.960 0.011 0.000 0.189 18 G C 1.207 176.129 174.900 0.037 0.000 1.342 18 G CA 0.404 45.537 45.100 0.056 0.000 1.026 18 G HN 0.148 nan 8.290 nan 0.000 0.579 19 S N 0.121 115.846 115.700 0.042 0.000 2.359 19 S HA -0.167 4.310 4.470 0.011 0.000 0.223 19 S C 2.685 177.306 174.600 0.036 0.000 1.039 19 S CA 1.889 60.108 58.200 0.033 0.000 1.042 19 S CB -0.582 62.642 63.200 0.040 0.000 0.915 19 S HN 0.773 nan 8.310 nan 0.000 0.439 20 A N 1.335 124.187 122.820 0.053 0.000 1.872 20 A HA 0.187 4.514 4.320 0.011 0.000 0.214 20 A C 2.355 179.970 177.584 0.051 0.000 1.187 20 A CA 1.591 53.662 52.037 0.058 0.000 0.614 20 A CB -1.425 17.623 19.000 0.081 0.000 0.826 20 A HN 0.515 nan 8.150 nan 0.000 0.442 21 G N -0.253 108.580 108.800 0.056 0.000 2.421 21 G HA2 -0.101 3.865 3.960 0.011 0.000 0.216 21 G HA3 -0.101 3.865 3.960 0.011 0.000 0.216 21 G C 1.380 176.296 174.900 0.027 0.000 1.171 21 G CA 1.169 46.300 45.100 0.052 0.000 0.775 21 G HN 0.318 nan 8.290 nan 0.000 0.543 22 L N 1.342 122.572 121.223 0.011 0.000 2.056 22 L HA 0.141 4.487 4.340 0.011 0.000 0.207 22 L C 3.249 180.112 176.870 -0.011 0.000 1.078 22 L CA 1.507 56.339 54.840 -0.014 0.000 0.749 22 L CB -1.078 40.962 42.059 -0.033 0.000 0.901 22 L HN 0.298 nan 8.230 nan 0.000 0.433 23 A N -1.662 121.157 122.820 -0.001 0.000 1.902 23 A HA -0.284 4.043 4.320 0.011 0.000 0.217 23 A C 2.594 180.180 177.584 0.002 0.000 1.181 23 A CA 1.805 53.841 52.037 -0.002 0.000 0.623 23 A CB -1.395 17.607 19.000 0.004 0.000 0.818 23 A HN 0.554 nan 8.150 nan 0.000 0.443 24 C N -0.783 118.525 119.300 0.014 0.000 2.432 24 C HA 0.106 4.573 4.460 0.011 0.000 0.277 24 C C 3.183 178.180 174.990 0.011 0.000 1.249 24 C CA 1.264 60.295 59.018 0.021 0.000 1.725 24 C CB -1.323 26.439 27.740 0.037 0.000 2.028 24 C HN 0.674 nan 8.230 nan 0.000 0.477 25 A N 0.414 123.234 122.820 -0.000 0.000 1.877 25 A HA -0.181 4.145 4.320 0.011 0.000 0.216 25 A C 2.221 179.784 177.584 -0.036 0.000 1.186 25 A CA 1.949 53.972 52.037 -0.023 0.000 0.620 25 A CB -0.637 18.349 19.000 -0.023 0.000 0.822 25 A HN 0.761 nan 8.150 nan 0.000 0.443 26 K N -0.825 119.557 120.400 -0.030 0.000 2.057 26 K HA -0.181 4.145 4.320 0.011 0.000 0.207 26 K C 2.131 178.713 176.600 -0.029 0.000 1.049 26 K CA 1.578 57.845 56.287 -0.034 0.000 0.931 26 K CB -0.098 32.382 32.500 -0.032 0.000 0.714 26 K HN 0.502 nan 8.250 nan 0.000 0.440 27 E N 1.034 121.224 120.200 -0.016 0.000 2.106 27 E HA -0.108 4.249 4.350 0.011 0.000 0.192 27 E C 1.745 178.343 176.600 -0.003 0.000 0.984 27 E CA 1.301 57.698 56.400 -0.005 0.000 0.806 27 E CB -0.106 29.598 29.700 0.007 0.000 0.750 27 E HN 0.278 nan 8.360 nan 0.000 0.458 28 A N 0.009 122.821 122.820 -0.013 0.000 1.902 28 A HA -0.134 4.192 4.320 0.011 0.000 0.217 28 A C 2.466 179.948 177.584 -0.170 0.000 1.181 28 A CA 1.656 53.649 52.037 -0.072 0.000 0.623 28 A CB -0.745 18.183 19.000 -0.120 0.000 0.818 28 A HN 0.200 nan 8.150 nan 0.000 0.443 29 V N -0.414 119.426 119.914 -0.124 0.000 2.358 29 V HA -0.206 3.921 4.120 0.011 0.000 0.246 29 V C 2.437 178.488 176.094 -0.073 0.000 1.047 29 V CA 1.745 63.979 62.300 -0.109 0.000 1.035 29 V CB -0.779 31.000 31.823 -0.073 0.000 0.658 29 V HN 0.534 nan 8.190 nan 0.000 0.452 30 L N 0.743 121.938 121.223 -0.048 0.000 2.129 30 L HA -0.169 4.177 4.340 0.011 0.000 0.212 30 L C 1.793 178.651 176.870 -0.020 0.000 1.087 30 L CA 1.903 56.726 54.840 -0.028 0.000 0.757 30 L CB -0.778 41.270 42.059 -0.018 0.000 0.896 30 L HN 0.375 nan 8.230 nan 0.000 0.434 31 N N -0.600 118.089 118.700 -0.019 0.000 2.276 31 N HA 0.145 4.891 4.740 0.011 0.000 0.212 31 N C 1.106 176.611 175.510 -0.007 0.000 1.127 31 N CA 0.814 53.872 53.050 0.014 0.000 0.834 31 N CB 0.524 39.057 38.487 0.078 0.000 1.014 31 N HN 0.467 nan 8.380 nan 0.000 0.491 32 G N 0.264 109.031 108.800 -0.055 0.000 2.175 32 G HA2 -0.261 3.706 3.960 0.011 0.000 0.244 32 G HA3 -0.261 3.706 3.960 0.011 0.000 0.244 32 G C 0.265 175.092 174.900 -0.120 0.000 0.982 32 G CA 0.138 45.203 45.100 -0.058 0.000 0.641 32 G HN 0.552 nan 8.290 nan 0.000 0.527 33 A N -0.010 122.644 122.820 -0.277 0.000 2.371 33 A HA 0.717 5.043 4.320 0.011 0.000 0.257 33 A C 0.730 178.175 177.584 -0.232 0.000 1.089 33 A CA 0.252 52.024 52.037 -0.443 0.000 0.794 33 A CB 0.400 18.705 19.000 -1.158 0.000 1.029 33 A HN 0.687 nan 8.150 nan 0.000 0.488 34 R N 1.429 121.847 120.500 -0.136 0.000 2.202 34 R HA 0.464 4.811 4.340 0.011 0.000 0.334 34 R C -0.878 175.456 176.300 0.056 0.000 1.036 34 R CA -0.122 55.974 56.100 -0.007 0.000 0.878 34 R CB 0.587 30.906 30.300 0.032 0.000 1.067 34 R HN 0.766 nan 8.270 nan 0.000 0.457 35 V N 1.983 121.919 119.914 0.036 0.000 2.823 35 V HA 0.903 5.029 4.120 0.011 0.000 0.312 35 V C -1.227 174.762 176.094 -0.175 0.000 1.072 35 V CA -0.570 61.694 62.300 -0.060 0.000 0.937 35 V CB 1.911 33.662 31.823 -0.121 0.000 1.013 35 V HN 0.878 nan 8.190 nan 0.000 0.430 36 A N 4.010 126.560 122.820 -0.451 0.000 2.355 36 A HA 0.850 5.176 4.320 0.011 0.000 0.324 36 A C -0.574 176.862 177.584 -0.247 0.000 1.117 36 A CA -0.271 51.456 52.037 -0.517 0.000 0.785 36 A CB 1.556 19.896 19.000 -1.099 0.000 1.254 36 A HN 1.843 nan 8.150 nan 0.000 0.453 37 C N 3.553 122.789 119.300 -0.107 0.000 2.346 37 C HA 0.693 5.160 4.460 0.011 0.000 0.326 37 C C -0.959 174.079 174.990 0.080 0.000 1.224 37 C CA -0.643 58.374 59.018 -0.002 0.000 1.408 37 C CB -0.820 26.942 27.740 0.036 0.000 2.089 37 C HN 0.784 nan 8.230 nan 0.000 0.456 38 L N 5.197 126.453 121.223 0.055 0.000 2.305 38 L HA 0.550 4.897 4.340 0.011 0.000 0.281 38 L C -0.018 176.956 176.870 0.173 0.000 1.085 38 L CA 0.909 55.800 54.840 0.085 0.000 0.813 38 L CB 1.046 43.121 42.059 0.027 0.000 1.157 38 L HN 0.698 nan 8.230 nan 0.000 0.436 39 D N 1.981 122.547 120.400 0.277 0.000 2.964 39 D HA 0.555 5.201 4.640 0.011 0.000 0.234 39 D C -1.720 174.769 176.300 0.316 0.000 1.223 39 D CA -0.258 53.916 54.000 0.289 0.000 0.889 39 D CB 1.326 42.302 40.800 0.293 0.000 1.609 39 D HN 0.184 nan 8.370 nan 0.000 0.523 40 F N 3.205 123.193 119.950 0.063 0.000 2.591 40 F HA 0.588 5.122 4.527 0.011 0.000 0.309 40 F C -1.566 174.209 175.800 -0.041 0.000 1.098 40 F CA -0.657 57.345 58.000 0.005 0.000 0.937 40 F CB 1.824 40.812 39.000 -0.019 0.000 1.250 40 F HN 0.143 nan 8.300 nan 0.000 0.447 41 V N 5.656 125.108 119.914 -0.770 0.000 2.326 41 V HA 0.289 4.416 4.120 0.011 0.000 0.281 41 V C -0.234 175.405 176.094 -0.757 0.000 1.015 41 V CA -0.996 60.898 62.300 -0.676 0.000 0.823 41 V CB 1.259 32.511 31.823 -0.953 0.000 1.009 41 V HN 0.653 nan 8.190 nan 0.000 0.436 42 K N 6.330 126.566 120.400 -0.274 0.000 2.383 42 K HA 0.279 4.605 4.320 0.011 0.000 0.286 42 K C -2.323 174.161 176.600 -0.194 0.000 1.051 42 K CA -1.276 54.969 56.287 -0.069 0.000 0.974 42 K CB 0.752 33.318 32.500 0.110 0.000 0.968 42 K HN 0.368 nan 8.250 nan 0.000 0.475 43 P HA -0.043 nan 4.420 nan 0.000 0.269 43 P C -0.709 176.580 177.300 -0.018 0.000 1.215 43 P CA -0.303 62.707 63.100 -0.151 0.000 0.780 43 P CB 0.476 32.122 31.700 -0.089 0.000 0.898 44 T N 0.067 114.657 114.554 0.060 0.000 2.932 44 T HA 0.232 4.588 4.350 0.011 0.000 0.312 44 T C -2.131 172.630 174.700 0.101 0.000 1.071 44 T CA -1.261 60.930 62.100 0.152 0.000 1.128 44 T CB -0.386 68.626 68.868 0.239 0.000 0.984 44 T HN 0.238 nan 8.240 nan 0.000 0.549 45 P HA 0.256 nan 4.420 nan 0.000 0.274 45 P C 0.547 177.872 177.300 0.042 0.000 1.231 45 P CA -0.005 63.105 63.100 0.016 0.000 0.790 45 P CB 0.723 32.370 31.700 -0.088 0.000 0.951 46 T N 0.355 114.917 114.554 0.014 0.000 13.540 46 T HA -0.269 4.087 4.350 0.011 0.000 0.419 46 T C 1.428 176.157 174.700 0.049 0.000 1.443 46 T CA 1.457 63.572 62.100 0.024 0.000 2.355 46 T CB -2.029 66.854 68.868 0.026 0.000 2.789 46 T HN 0.366 nan 8.240 nan 0.000 0.530 47 L N 2.117 123.388 121.223 0.080 0.000 2.313 47 L HA 0.309 4.656 4.340 0.011 0.000 0.214 47 L C 2.158 179.075 176.870 0.078 0.000 1.119 47 L CA 0.943 55.834 54.840 0.085 0.000 0.809 47 L CB -0.677 41.446 42.059 0.108 0.000 0.933 47 L HN 0.949 nan 8.230 nan 0.000 0.449 48 G N 0.625 109.469 108.800 0.073 0.000 2.198 48 G HA2 -0.269 3.697 3.960 0.011 0.000 0.260 48 G HA3 -0.269 3.697 3.960 0.011 0.000 0.260 48 G C 0.291 175.227 174.900 0.060 0.000 1.025 48 G CA 0.399 45.529 45.100 0.050 0.000 0.769 48 G HN 0.292 nan 8.290 nan 0.000 0.507 49 T N 0.591 115.217 114.554 0.120 0.000 2.902 49 T HA 0.465 4.822 4.350 0.011 0.000 0.301 49 T C 0.564 175.339 174.700 0.125 0.000 1.012 49 T CA 0.950 63.164 62.100 0.190 0.000 1.151 49 T CB 0.978 70.027 68.868 0.302 0.000 0.946 49 T HN 0.944 nan 8.240 nan 0.000 0.542 50 K N 1.209 121.667 120.400 0.096 0.000 2.495 50 K HA 0.777 5.103 4.320 0.011 0.000 0.268 50 K C -1.529 175.115 176.600 0.073 0.000 1.008 50 K CA -1.326 54.819 56.287 -0.237 0.000 0.882 50 K CB 1.907 34.217 32.500 -0.318 0.000 1.443 50 K HN 0.684 nan 8.250 nan 0.000 0.447 51 W N -0.825 120.460 121.300 -0.025 0.000 2.961 51 W HA 0.697 5.364 4.660 0.011 0.000 0.368 51 W C -0.518 175.985 176.519 -0.026 0.000 1.213 51 W CA -1.100 56.238 57.345 -0.012 0.000 1.173 51 W CB 0.119 29.583 29.460 0.007 0.000 1.487 51 W HN 0.789 nan 8.180 nan 0.000 0.585 52 G N 0.298 109.251 108.800 0.254 0.000 2.510 52 G HA2 0.432 4.398 3.960 0.011 0.000 0.280 52 G HA3 0.432 4.398 3.960 0.011 0.000 0.280 52 G C -0.654 174.324 174.900 0.131 0.000 1.386 52 G CA -0.682 44.493 45.100 0.124 0.000 1.047 52 G HN 0.767 nan 8.290 nan 0.000 0.527 53 V N -0.639 119.291 119.914 0.028 0.000 3.237 53 V HA 0.486 4.612 4.120 0.011 0.000 0.305 53 V C 1.536 177.620 176.094 -0.017 0.000 1.096 53 V CA 1.849 64.109 62.300 -0.067 0.000 1.130 53 V CB 1.071 32.653 31.823 -0.401 0.000 1.048 53 V HN 2.032 nan 8.190 nan 0.000 0.484 54 G N 2.106 110.892 108.800 -0.025 0.000 2.255 54 G HA2 0.243 4.210 3.960 0.011 0.000 0.196 54 G HA3 0.243 4.210 3.960 0.011 0.000 0.196 54 G C 1.329 176.250 174.900 0.036 0.000 0.998 54 G CA 0.406 45.497 45.100 -0.015 0.000 0.656 54 G HN 2.500 nan 8.290 nan 0.000 0.490 55 G N -1.228 107.637 108.800 0.108 0.000 2.615 55 G HA2 0.083 4.049 3.960 0.011 0.000 0.218 55 G HA3 0.083 4.049 3.960 0.011 0.000 0.218 55 G C 0.788 175.750 174.900 0.103 0.000 1.339 55 G CA 0.780 45.964 45.100 0.140 0.000 0.884 55 G HN 1.172 nan 8.290 nan 0.000 0.559 56 T N -0.473 114.130 114.554 0.082 0.000 2.770 56 T HA -0.121 4.236 4.350 0.011 0.000 0.263 56 T C 2.468 177.129 174.700 -0.066 0.000 1.039 56 T CA 2.513 64.621 62.100 0.013 0.000 1.142 56 T CB -0.607 68.303 68.868 0.069 0.000 0.868 56 T HN 1.065 nan 8.240 nan 0.000 0.435 57 c N 1.449 120.035 118.600 -0.023 0.000 2.413 57 c HA -0.069 4.508 4.570 0.011 0.000 0.277 57 c C 2.759 176.784 174.090 -0.107 0.000 1.228 57 c CA 0.798 57.099 56.329 -0.046 0.000 1.731 57 c CB -1.192 41.312 42.510 -0.010 0.000 2.042 57 c HN 0.385 nan 8.230 nan 0.000 0.468 58 V N 1.913 121.773 119.914 -0.089 0.000 2.427 58 V HA -0.145 3.981 4.120 0.011 0.000 0.248 58 V C 2.320 178.318 176.094 -0.160 0.000 1.051 58 V CA 2.268 64.506 62.300 -0.104 0.000 1.048 58 V CB -0.775 31.006 31.823 -0.071 0.000 0.666 58 V HN 0.586 nan 8.190 nan 0.000 0.456 59 N N 0.444 119.017 118.700 -0.211 0.000 2.305 59 N HA -0.017 4.729 4.740 0.011 0.000 0.179 59 N C 1.200 176.420 175.510 -0.483 0.000 1.019 59 N CA 1.880 54.722 53.050 -0.347 0.000 0.869 59 N CB 0.728 38.912 38.487 -0.505 0.000 1.000 59 N HN 0.563 nan 8.380 nan 0.000 0.431 60 V N -3.996 115.624 119.914 -0.490 0.000 3.399 60 V HA 0.625 4.752 4.120 0.011 0.000 0.357 60 V C 0.424 176.414 176.094 -0.173 0.000 1.480 60 V CA -0.128 61.958 62.300 -0.356 0.000 1.263 60 V CB 0.554 31.999 31.823 -0.630 0.000 1.103 60 V HN 0.139 nan 8.190 nan 0.000 0.533 61 G N 0.022 108.656 108.800 -0.278 0.000 3.382 61 G HA2 0.237 4.203 3.960 0.011 0.000 0.183 61 G HA3 0.237 4.203 3.960 0.011 0.000 0.183 61 G C 0.947 175.716 174.900 -0.218 0.000 1.246 61 G CA 0.651 45.670 45.100 -0.135 0.000 0.828 61 G HN 0.261 nan 8.290 nan 0.000 0.728 62 c N 0.350 118.892 118.600 -0.097 0.000 2.391 62 c HA -0.059 4.517 4.570 0.011 0.000 0.276 62 c C 2.783 176.744 174.090 -0.215 0.000 1.217 62 c CA 0.846 57.116 56.329 -0.098 0.000 1.766 62 c CB -1.336 41.146 42.510 -0.046 0.000 2.046 62 c HN 0.426 nan 8.230 nan 0.000 0.475 63 I N 2.171 122.606 120.570 -0.225 0.000 2.133 63 I HA -0.081 4.096 4.170 0.011 0.000 0.238 63 I C 0.084 176.010 176.117 -0.318 0.000 1.074 63 I CA 1.749 62.920 61.300 -0.215 0.000 1.342 63 I CB -1.728 36.203 38.000 -0.115 0.000 1.053 63 I HN 0.182 nan 8.210 nan 0.000 0.404 64 P HA -0.234 nan 4.420 nan 0.000 0.217 64 P C 1.608 178.465 177.300 -0.737 0.000 1.150 64 P CA 1.576 64.291 63.100 -0.641 0.000 0.832 64 P CB -0.171 30.993 31.700 -0.893 0.000 0.787 65 K N 1.259 121.156 120.400 -0.839 0.000 2.009 65 K HA -0.207 4.120 4.320 0.011 0.000 0.210 65 K C 2.156 178.638 176.600 -0.198 0.000 1.049 65 K CA 2.004 58.109 56.287 -0.302 0.000 0.929 65 K CB -0.597 31.892 32.500 -0.019 0.000 0.714 65 K HN -0.083 nan 8.250 nan 0.000 0.440 66 K N 0.822 121.059 120.400 -0.272 0.000 2.057 66 K HA -0.047 4.279 4.320 0.011 0.000 0.207 66 K C 2.294 178.786 176.600 -0.181 0.000 1.049 66 K CA 1.163 57.289 56.287 -0.269 0.000 0.931 66 K CB -0.200 32.083 32.500 -0.361 0.000 0.714 66 K HN 0.195 nan 8.250 nan 0.000 0.440 67 L N 0.023 121.104 121.223 -0.237 0.000 2.083 67 L HA -0.167 4.179 4.340 0.011 0.000 0.209 67 L C 2.402 179.138 176.870 -0.224 0.000 1.083 67 L CA 0.931 55.637 54.840 -0.222 0.000 0.752 67 L CB -0.428 41.489 42.059 -0.238 0.000 0.899 67 L HN 0.260 nan 8.230 nan 0.000 0.433 68 M N -1.295 118.109 119.600 -0.328 0.000 2.200 68 M HA -0.199 4.288 4.480 0.011 0.000 0.265 68 M C 2.302 178.478 176.300 -0.207 0.000 1.066 68 M CA 1.587 56.615 55.300 -0.454 0.000 1.127 68 M CB -1.404 30.500 32.600 -1.161 0.000 1.379 68 M HN 0.393 nan 8.290 nan 0.000 0.420 69 H N 0.375 119.349 119.070 -0.160 0.000 2.353 69 H HA -0.220 4.342 4.556 0.011 0.000 0.300 69 H C 2.156 177.510 175.328 0.043 0.000 1.090 69 H CA 2.165 58.264 56.048 0.086 0.000 1.327 69 H CB 0.203 30.037 29.762 0.120 0.000 1.383 69 H HN 0.332 nan 8.280 nan 0.000 0.508 70 Q N 1.001 120.727 119.800 -0.123 0.000 2.084 70 Q HA -0.072 4.274 4.340 0.011 0.000 0.202 70 Q C 2.392 178.320 176.000 -0.119 0.000 0.978 70 Q CA 1.915 57.616 55.803 -0.169 0.000 0.844 70 Q CB -0.535 28.125 28.738 -0.130 0.000 0.898 70 Q HN 0.505 nan 8.270 nan 0.000 0.426 71 A N -0.320 122.446 122.820 -0.091 0.000 1.908 71 A HA -0.226 4.100 4.320 0.011 0.000 0.218 71 A C 2.336 179.917 177.584 -0.005 0.000 1.181 71 A CA 2.050 54.056 52.037 -0.052 0.000 0.627 71 A CB -1.281 17.689 19.000 -0.051 0.000 0.818 71 A HN 0.482 nan 8.150 nan 0.000 0.445 72 S N -0.878 114.843 115.700 0.034 0.000 2.356 72 S HA -0.117 4.360 4.470 0.011 0.000 0.223 72 S C 1.847 176.457 174.600 0.015 0.000 1.032 72 S CA 1.538 59.784 58.200 0.077 0.000 1.005 72 S CB -0.409 62.904 63.200 0.187 0.000 0.867 72 S HN 0.297 nan 8.310 nan 0.000 0.449 73 L N 1.591 122.773 121.223 -0.068 0.000 2.127 73 L HA 0.030 4.376 4.340 0.011 0.000 0.211 73 L C 2.224 179.072 176.870 -0.037 0.000 1.089 73 L CA 1.367 56.161 54.840 -0.077 0.000 0.757 73 L CB -1.068 40.888 42.059 -0.171 0.000 0.899 73 L HN 0.363 nan 8.230 nan 0.000 0.434 74 L N -1.336 119.861 121.223 -0.043 0.000 2.141 74 L HA -0.099 4.247 4.340 0.011 0.000 0.209 74 L C 2.485 179.351 176.870 -0.006 0.000 1.094 74 L CA 1.094 55.912 54.840 -0.037 0.000 0.763 74 L CB -1.003 41.023 42.059 -0.054 0.000 0.908 74 L HN 0.382 nan 8.230 nan 0.000 0.437 75 G N -0.370 108.446 108.800 0.026 0.000 2.418 75 G HA2 -0.221 3.746 3.960 0.011 0.000 0.217 75 G HA3 -0.221 3.746 3.960 0.011 0.000 0.217 75 G C 1.407 176.420 174.900 0.188 0.000 1.158 75 G CA 0.464 45.617 45.100 0.088 0.000 0.771 75 G HN 0.395 nan 8.290 nan 0.000 0.545 76 E N 0.589 120.849 120.200 0.101 0.000 2.077 76 E HA -0.063 4.293 4.350 0.011 0.000 0.193 76 E C 2.914 179.575 176.600 0.101 0.000 0.989 76 E CA 0.791 57.241 56.400 0.082 0.000 0.800 76 E CB -0.196 29.509 29.700 0.008 0.000 0.746 76 E HN 0.411 nan 8.360 nan 0.000 0.452 77 A N 1.005 123.851 122.820 0.044 0.000 1.933 77 A HA -0.138 4.188 4.320 0.011 0.000 0.218 77 A C 2.494 180.076 177.584 -0.004 0.000 1.175 77 A CA 1.059 53.100 52.037 0.007 0.000 0.628 77 A CB -0.581 18.397 19.000 -0.036 0.000 0.814 77 A HN 0.113 nan 8.150 nan 0.000 0.444 78 V N -0.092 119.813 119.914 -0.015 0.000 2.343 78 V HA -0.278 3.848 4.120 0.011 0.000 0.247 78 V C 2.390 178.426 176.094 -0.096 0.000 1.051 78 V CA 2.093 64.335 62.300 -0.096 0.000 1.036 78 V CB -1.092 30.640 31.823 -0.152 0.000 0.654 78 V HN 0.667 nan 8.190 nan 0.000 0.451 79 H N -0.247 118.822 119.070 -0.001 0.000 2.353 79 H HA -0.168 4.391 4.556 0.005 0.000 0.300 79 H C 2.413 177.772 175.328 0.051 0.000 1.090 79 H CA 1.874 57.932 56.048 0.017 0.000 1.327 79 H CB 0.084 29.846 29.762 -0.001 0.000 1.383 79 H HN 0.548 nan 8.280 nan 0.000 0.508 80 E N 0.918 121.223 120.200 0.176 0.000 2.106 80 E HA -0.122 4.235 4.350 0.011 0.000 0.192 80 E C 2.438 179.208 176.600 0.284 0.000 0.984 80 E CA 0.764 57.283 56.400 0.199 0.000 0.806 80 E CB 0.043 29.832 29.700 0.149 0.000 0.750 80 E HN 0.375 nan 8.360 nan 0.000 0.458 81 A N 1.307 124.234 122.820 0.178 0.000 1.917 81 A HA -0.214 4.112 4.320 0.011 0.000 0.219 81 A C 2.398 180.217 177.584 0.392 0.000 1.182 81 A CA 2.023 54.215 52.037 0.260 0.000 0.633 81 A CB -0.851 18.131 19.000 -0.029 0.000 0.819 81 A HN 0.426 nan 8.150 nan 0.000 0.448 82 A N -0.307 122.651 122.820 0.231 0.000 1.933 82 A HA 0.153 4.479 4.320 0.011 0.000 0.218 82 A C 2.488 180.174 177.584 0.171 0.000 1.175 82 A CA 2.074 54.225 52.037 0.189 0.000 0.628 82 A CB -0.968 18.090 19.000 0.096 0.000 0.814 82 A HN 1.132 nan 8.150 nan 0.000 0.444 83 A N -1.697 121.226 122.820 0.172 0.000 1.972 83 A HA -0.083 4.243 4.320 0.011 0.000 0.219 83 A C 1.925 179.536 177.584 0.045 0.000 1.169 83 A CA 1.358 53.443 52.037 0.079 0.000 0.635 83 A CB -0.727 18.301 19.000 0.046 0.000 0.810 83 A HN 0.617 nan 8.150 nan 0.000 0.446 84 Y N -1.045 119.323 120.300 0.113 0.000 2.529 84 Y HA 0.276 4.831 4.550 0.009 0.000 0.290 84 Y C 1.873 177.775 175.900 0.004 0.000 1.177 84 Y CA 0.730 58.888 58.100 0.098 0.000 1.305 84 Y CB 0.269 38.837 38.460 0.178 0.000 1.047 84 Y HN 0.474 nan 8.280 nan 0.000 0.522 85 G N -2.010 106.864 108.800 0.123 0.000 2.192 85 G HA2 -0.233 3.733 3.960 0.011 0.000 0.193 85 G HA3 -0.233 3.733 3.960 0.011 0.000 0.193 85 G C -0.226 174.640 174.900 -0.057 0.000 0.999 85 G CA -0.695 44.394 45.100 -0.018 0.000 0.659 85 G HN 0.230 nan 8.290 nan 0.000 0.503 86 W N 2.098 123.437 121.300 0.065 0.000 2.210 86 W HA 0.441 5.108 4.660 0.010 0.000 0.330 86 W C 1.310 177.840 176.519 0.017 0.000 1.334 86 W CA 0.094 57.460 57.345 0.035 0.000 1.227 86 W CB 0.523 30.000 29.460 0.027 0.000 1.178 86 W HN 0.293 nan 8.180 nan 0.000 0.560 87 N N 2.294 121.144 118.700 0.251 0.000 2.416 87 N HA -0.058 4.689 4.740 0.011 0.000 0.215 87 N C -0.352 175.231 175.510 0.122 0.000 1.208 87 N CA -0.040 53.093 53.050 0.139 0.000 0.834 87 N CB -0.571 37.973 38.487 0.096 0.000 1.072 87 N HN 0.219 nan 8.380 nan 0.000 0.472 88 V N 0.779 120.778 119.914 0.142 0.000 2.715 88 V HA 0.014 4.140 4.120 0.011 0.000 0.299 88 V C -0.161 175.939 176.094 0.010 0.000 1.054 88 V CA -0.391 61.941 62.300 0.053 0.000 1.077 88 V CB 0.684 32.508 31.823 0.001 0.000 0.972 88 V HN 0.288 nan 8.190 nan 0.000 0.484 89 D N 4.436 124.827 120.400 -0.015 0.000 2.336 89 D HA 0.122 4.769 4.640 0.011 0.000 0.249 89 D C 0.471 176.719 176.300 -0.087 0.000 1.213 89 D CA -0.359 53.621 54.000 -0.033 0.000 0.870 89 D CB 1.289 42.077 40.800 -0.020 0.000 1.076 89 D HN 0.764 nan 8.370 nan 0.000 0.483 90 D N 2.128 122.449 120.400 -0.130 0.000 2.328 90 D HA -0.039 4.607 4.640 0.011 0.000 0.226 90 D C 0.307 176.467 176.300 -0.234 0.000 1.066 90 D CA -0.216 53.595 54.000 -0.315 0.000 0.861 90 D CB -0.163 40.339 40.800 -0.496 0.000 0.912 90 D HN 0.075 nan 8.370 nan 0.000 0.521 91 K N 1.602 121.954 120.400 -0.080 0.000 2.171 91 K HA 0.311 4.638 4.320 0.011 0.000 0.274 91 K C -0.364 176.227 176.600 -0.015 0.000 1.110 91 K CA -0.430 55.850 56.287 -0.011 0.000 0.952 91 K CB -0.573 31.930 32.500 0.005 0.000 1.309 91 K HN 0.407 nan 8.250 nan 0.000 0.414 92 I N -1.186 119.384 120.570 -0.000 0.000 2.934 92 I HA 0.619 4.796 4.170 0.011 0.000 0.306 92 I C -1.151 174.978 176.117 0.020 0.000 1.110 92 I CA -1.159 60.139 61.300 -0.003 0.000 1.019 92 I CB 2.331 40.310 38.000 -0.035 0.000 1.227 92 I HN 0.276 nan 8.210 nan 0.000 0.434 93 K N 3.545 123.952 120.400 0.012 0.000 2.525 93 K HA 0.616 4.943 4.320 0.011 0.000 0.254 93 K C -2.898 173.716 176.600 0.024 0.000 0.934 93 K CA -1.287 55.005 56.287 0.008 0.000 0.802 93 K CB 2.256 34.762 32.500 0.010 0.000 1.295 93 K HN 0.686 nan 8.250 nan 0.000 0.433 94 P HA 0.202 nan 4.420 nan 0.000 0.286 94 P C -1.320 176.057 177.300 0.127 0.000 1.261 94 P CA -0.378 62.766 63.100 0.074 0.000 0.821 94 P CB 0.972 32.733 31.700 0.101 0.000 1.013 95 D N 2.158 122.631 120.400 0.123 0.000 2.411 95 D HA -0.022 4.625 4.640 0.011 0.000 0.225 95 D C 1.066 177.475 176.300 0.181 0.000 1.156 95 D CA -0.469 53.633 54.000 0.171 0.000 0.874 95 D CB 0.179 41.056 40.800 0.128 0.000 1.034 95 D HN 0.449 nan 8.370 nan 0.000 0.502 96 W N 5.444 126.758 121.300 0.024 0.000 2.318 96 W HA -0.258 4.407 4.660 0.008 0.000 0.313 96 W C 1.143 177.562 176.519 -0.167 0.000 1.221 96 W CA 1.337 58.630 57.345 -0.087 0.000 1.266 96 W CB -0.046 29.299 29.460 -0.192 0.000 1.150 96 W HN 0.638 nan 8.180 nan 0.000 0.496 97 H N 0.213 119.365 119.070 0.137 0.000 2.387 97 H HA -0.103 4.457 4.556 0.006 0.000 0.299 97 H C 2.154 177.438 175.328 -0.073 0.000 1.090 97 H CA 1.609 57.663 56.048 0.011 0.000 1.332 97 H CB -0.430 29.394 29.762 0.102 0.000 1.386 97 H HN 0.216 nan 8.280 nan 0.000 0.516 98 K N 0.340 120.778 120.400 0.063 0.000 2.057 98 K HA -0.102 4.224 4.320 0.011 0.000 0.206 98 K C 2.268 178.816 176.600 -0.086 0.000 1.050 98 K CA 0.701 56.989 56.287 0.001 0.000 0.935 98 K CB -0.088 32.426 32.500 0.024 0.000 0.715 98 K HN 0.010 nan 8.250 nan 0.000 0.439 99 L N 0.906 122.040 121.223 -0.148 0.000 2.027 99 L HA -0.146 4.200 4.340 0.011 0.000 0.206 99 L C 1.958 178.641 176.870 -0.312 0.000 1.074 99 L CA 1.524 56.233 54.840 -0.219 0.000 0.745 99 L CB -0.432 41.487 42.059 -0.234 0.000 0.898 99 L HN -0.115 nan 8.230 nan 0.000 0.433 100 V N -0.072 119.555 119.914 -0.478 0.000 2.332 100 V HA -0.358 3.768 4.120 0.011 0.000 0.248 100 V C 2.649 178.622 176.094 -0.201 0.000 1.055 100 V CA 2.135 64.175 62.300 -0.433 0.000 1.038 100 V CB -0.790 30.696 31.823 -0.561 0.000 0.651 100 V HN 0.683 nan 8.190 nan 0.000 0.450 101 Q N -0.219 119.499 119.800 -0.137 0.000 2.096 101 Q HA -0.220 4.126 4.340 0.011 0.000 0.204 101 Q C 2.393 178.354 176.000 -0.065 0.000 0.982 101 Q CA 2.271 58.034 55.803 -0.066 0.000 0.850 101 Q CB -0.124 28.595 28.738 -0.033 0.000 0.901 101 Q HN 0.640 nan 8.270 nan 0.000 0.422 102 S N -0.408 115.241 115.700 -0.085 0.000 2.368 102 S HA -0.108 4.368 4.470 0.011 0.000 0.224 102 S C 1.953 176.514 174.600 -0.065 0.000 1.029 102 S CA 1.176 59.332 58.200 -0.073 0.000 0.988 102 S CB -0.153 62.994 63.200 -0.089 0.000 0.838 102 S HN 0.248 nan 8.310 nan 0.000 0.462 103 V N 2.089 121.941 119.914 -0.104 0.000 2.261 103 V HA -0.162 3.964 4.120 0.011 0.000 0.246 103 V C 2.629 178.703 176.094 -0.032 0.000 1.047 103 V CA 1.489 63.735 62.300 -0.091 0.000 1.015 103 V CB -0.603 31.127 31.823 -0.156 0.000 0.642 103 V HN 0.411 nan 8.190 nan 0.000 0.446 104 Q N -0.068 119.706 119.800 -0.044 0.000 2.119 104 Q HA -0.149 4.198 4.340 0.011 0.000 0.201 104 Q C 2.154 178.152 176.000 -0.003 0.000 0.972 104 Q CA 1.220 57.013 55.803 -0.016 0.000 0.847 104 Q CB -0.678 28.055 28.738 -0.009 0.000 0.903 104 Q HN 0.617 nan 8.270 nan 0.000 0.433 105 N N 0.305 119.002 118.700 -0.005 0.000 2.166 105 N HA -0.165 4.582 4.740 0.011 0.000 0.186 105 N C 1.651 177.173 175.510 0.020 0.000 1.019 105 N CA 0.935 53.982 53.050 -0.004 0.000 0.856 105 N CB -0.482 37.997 38.487 -0.013 0.000 0.993 105 N HN 0.469 nan 8.380 nan 0.000 0.426 106 H N 0.713 119.749 119.070 -0.057 0.000 2.293 106 H HA 0.004 4.567 4.556 0.011 0.000 0.300 106 H C 2.070 177.376 175.328 -0.036 0.000 1.082 106 H CA 1.281 57.298 56.048 -0.051 0.000 1.308 106 H CB -0.029 29.690 29.762 -0.072 0.000 1.375 106 H HN 0.117 nan 8.280 nan 0.000 0.495 107 I N 0.926 121.433 120.570 -0.105 0.000 2.179 107 I HA -0.279 3.897 4.170 0.011 0.000 0.242 107 I C 2.630 178.690 176.117 -0.093 0.000 1.088 107 I CA 1.366 62.581 61.300 -0.143 0.000 1.357 107 I CB -0.178 37.784 38.000 -0.064 0.000 1.051 107 I HN 0.220 nan 8.210 nan 0.000 0.409 108 K N 0.337 120.716 120.400 -0.035 0.000 2.097 108 K HA -0.124 4.202 4.320 0.011 0.000 0.206 108 K C 2.291 178.903 176.600 0.021 0.000 1.049 108 K CA 1.653 57.946 56.287 0.010 0.000 0.933 108 K CB -0.178 32.328 32.500 0.011 0.000 0.717 108 K HN 0.204 nan 8.250 nan 0.000 0.442 109 S N 0.700 116.382 115.700 -0.030 0.000 2.355 109 S HA -0.098 4.378 4.470 0.011 0.000 0.222 109 S C 2.134 176.773 174.600 0.064 0.000 1.031 109 S CA 1.071 59.274 58.200 0.006 0.000 0.993 109 S CB -0.195 62.978 63.200 -0.045 0.000 0.859 109 S HN 0.031 nan 8.310 nan 0.000 0.453 110 V N 3.268 123.121 119.914 -0.102 0.000 2.332 110 V HA -0.221 3.906 4.120 0.011 0.000 0.248 110 V C 2.153 178.235 176.094 -0.019 0.000 1.055 110 V CA 1.652 63.889 62.300 -0.106 0.000 1.038 110 V CB -0.926 30.739 31.823 -0.263 0.000 0.651 110 V HN 0.410 nan 8.190 nan 0.000 0.450 111 N N -0.858 117.846 118.700 0.007 0.000 2.061 111 N HA -0.247 4.500 4.740 0.011 0.000 0.193 111 N C 1.429 176.985 175.510 0.076 0.000 1.030 111 N CA 1.989 55.059 53.050 0.034 0.000 0.856 111 N CB -0.561 37.968 38.487 0.070 0.000 1.023 111 N HN 0.740 nan 8.380 nan 0.000 0.424 112 W N 1.684 122.954 121.300 -0.051 0.000 2.358 112 W HA -0.101 4.566 4.660 0.011 0.000 0.303 112 W C 1.951 178.446 176.519 -0.040 0.000 1.208 112 W CA 0.973 58.298 57.345 -0.033 0.000 1.274 112 W CB -0.387 29.058 29.460 -0.026 0.000 1.138 112 W HN -0.205 nan 8.180 nan 0.000 0.515 113 V N 0.452 120.405 119.914 0.065 0.000 2.343 113 V HA -0.326 3.801 4.120 0.011 0.000 0.247 113 V C 2.226 178.207 176.094 -0.189 0.000 1.051 113 V CA 2.442 64.664 62.300 -0.129 0.000 1.036 113 V CB -1.374 30.470 31.823 0.035 0.000 0.654 113 V HN 0.220 nan 8.190 nan 0.000 0.451 114 T N -0.598 113.880 114.554 -0.127 0.000 2.777 114 T HA -0.199 4.158 4.350 0.011 0.000 0.266 114 T C 2.070 176.655 174.700 -0.192 0.000 1.040 114 T CA 1.558 63.572 62.100 -0.142 0.000 1.141 114 T CB -0.229 68.566 68.868 -0.121 0.000 0.868 114 T HN 0.349 nan 8.240 nan 0.000 0.444 115 R N 0.629 121.003 120.500 -0.209 0.000 2.073 115 R HA -0.087 4.259 4.340 0.011 0.000 0.234 115 R C 2.343 178.517 176.300 -0.210 0.000 1.134 115 R CA 1.312 57.289 56.100 -0.204 0.000 0.952 115 R CB -0.493 29.732 30.300 -0.125 0.000 0.850 115 R HN 0.264 nan 8.270 nan 0.000 0.433 116 V N 1.112 120.820 119.914 -0.344 0.000 2.407 116 V HA -0.227 3.899 4.120 0.011 0.000 0.248 116 V C 1.950 177.908 176.094 -0.226 0.000 1.055 116 V CA 2.163 64.253 62.300 -0.350 0.000 1.049 116 V CB -0.662 30.802 31.823 -0.600 0.000 0.662 116 V HN 0.432 nan 8.190 nan 0.000 0.455 117 D N 0.295 120.571 120.400 -0.206 0.000 2.097 117 D HA -0.168 4.478 4.640 0.011 0.000 0.195 117 D C 2.076 178.312 176.300 -0.107 0.000 0.989 117 D CA 1.457 55.373 54.000 -0.139 0.000 0.827 117 D CB -0.181 40.547 40.800 -0.120 0.000 0.966 117 D HN 0.357 nan 8.370 nan 0.000 0.456 118 L N 0.006 121.161 121.223 -0.113 0.000 2.013 118 L HA -0.212 4.134 4.340 0.011 0.000 0.212 118 L C 2.840 179.682 176.870 -0.048 0.000 1.073 118 L CA 1.375 56.168 54.840 -0.080 0.000 0.753 118 L CB -0.603 41.397 42.059 -0.097 0.000 0.890 118 L HN 0.116 nan 8.230 nan 0.000 0.432 119 R N 0.012 120.482 120.500 -0.050 0.000 2.096 119 R HA -0.197 4.149 4.340 0.011 0.000 0.240 119 R C 1.927 178.202 176.300 -0.043 0.000 1.139 119 R CA 1.891 57.970 56.100 -0.035 0.000 0.952 119 R CB -0.548 29.722 30.300 -0.051 0.000 0.854 119 R HN 0.452 nan 8.270 nan 0.000 0.436 120 D N 0.367 120.729 120.400 -0.063 0.000 2.144 120 D HA -0.114 4.533 4.640 0.011 0.000 0.199 120 D C 1.399 177.674 176.300 -0.041 0.000 0.984 120 D CA 1.252 55.219 54.000 -0.054 0.000 0.834 120 D CB -0.019 40.741 40.800 -0.066 0.000 0.955 120 D HN 0.225 nan 8.370 nan 0.000 0.465 121 K N 0.382 120.757 120.400 -0.043 0.000 2.487 121 K HA 0.061 4.388 4.320 0.011 0.000 0.192 121 K C 0.173 176.756 176.600 -0.029 0.000 1.027 121 K CA 0.039 56.304 56.287 -0.037 0.000 1.054 121 K CB 0.407 32.882 32.500 -0.042 0.000 0.824 121 K HN 0.028 nan 8.250 nan 0.000 0.510 122 K N 0.053 120.440 120.400 -0.022 0.000 3.291 122 K HA -0.121 4.206 4.320 0.011 0.000 0.290 122 K C -0.772 175.824 176.600 -0.006 0.000 1.235 122 K CA 0.184 56.465 56.287 -0.010 0.000 0.848 122 K CB -1.995 30.499 32.500 -0.010 0.000 1.295 122 K HN -0.047 nan 8.250 nan 0.000 0.497 123 V N 1.908 121.816 119.914 -0.011 0.000 2.408 123 V HA 0.042 4.169 4.120 0.011 0.000 0.267 123 V C 0.844 176.950 176.094 0.021 0.000 1.047 123 V CA -0.154 62.141 62.300 -0.009 0.000 0.937 123 V CB 1.271 33.083 31.823 -0.020 0.000 0.999 123 V HN 0.171 nan 8.190 nan 0.000 0.472 124 E N 4.782 124.991 120.200 0.014 0.000 2.104 124 E HA 0.050 4.407 4.350 0.011 0.000 0.278 124 E C -1.075 175.550 176.600 0.042 0.000 1.127 124 E CA -0.483 55.934 56.400 0.028 0.000 0.897 124 E CB 0.341 30.066 29.700 0.041 0.000 1.043 124 E HN 0.622 nan 8.360 nan 0.000 0.410 125 Y N 6.021 126.293 120.300 -0.047 0.000 2.365 125 Y HA 0.323 4.879 4.550 0.011 0.000 0.340 125 Y C -0.884 175.001 175.900 -0.026 0.000 1.016 125 Y CA -0.869 57.206 58.100 -0.041 0.000 1.196 125 Y CB 0.386 38.827 38.460 -0.031 0.000 1.167 125 Y HN 0.375 nan 8.280 nan 0.000 0.509 126 I N 7.254 127.645 120.570 -0.298 0.000 2.382 126 I HA 0.178 4.355 4.170 0.011 0.000 0.285 126 I C 0.042 175.905 176.117 -0.424 0.000 1.007 126 I CA -0.435 60.657 61.300 -0.347 0.000 1.142 126 I CB 1.148 39.058 38.000 -0.151 0.000 1.289 126 I HN 0.679 nan 8.210 nan 0.000 0.453 127 N N 6.080 124.446 118.700 -0.558 0.000 2.895 127 N HA 0.318 5.064 4.740 0.011 0.000 0.277 127 N C -0.307 175.229 175.510 0.044 0.000 1.185 127 N CA -0.089 52.812 53.050 -0.248 0.000 1.106 127 N CB 0.294 38.633 38.487 -0.247 0.000 1.422 127 N HN 0.877 nan 8.380 nan 0.000 0.521 128 G N 1.379 110.221 108.800 0.070 0.000 2.704 128 G HA2 0.343 4.310 3.960 0.011 0.000 0.293 128 G HA3 0.343 4.310 3.960 0.011 0.000 0.293 128 G C -1.608 173.249 174.900 -0.072 0.000 1.421 128 G CA -0.718 44.361 45.100 -0.034 0.000 0.870 128 G HN 0.331 nan 8.290 nan 0.000 0.492 129 L N 1.725 122.753 121.223 -0.325 0.000 2.313 129 L HA 0.661 5.007 4.340 0.011 0.000 0.282 129 L C 0.859 177.632 176.870 -0.161 0.000 1.092 129 L CA -0.009 54.689 54.840 -0.237 0.000 0.831 129 L CB 0.684 42.489 42.059 -0.424 0.000 1.159 129 L HN 0.627 nan 8.230 nan 0.000 0.442 130 G N 3.134 111.871 108.800 -0.106 0.000 2.356 130 G HA2 0.553 4.519 3.960 0.011 0.000 0.298 130 G HA3 0.553 4.519 3.960 0.011 0.000 0.298 130 G C -0.965 173.821 174.900 -0.189 0.000 1.145 130 G CA -0.009 45.003 45.100 -0.147 0.000 0.850 130 G HN 0.778 nan 8.290 nan 0.000 0.487 131 S N 0.849 116.414 115.700 -0.224 0.000 2.540 131 S HA 0.642 5.118 4.470 0.011 0.000 0.275 131 S C -0.821 173.623 174.600 -0.258 0.000 1.123 131 S CA -0.877 57.205 58.200 -0.196 0.000 0.907 131 S CB 1.281 64.432 63.200 -0.081 0.000 1.081 131 S HN 0.327 nan 8.310 nan 0.000 0.476 132 F N 1.979 121.849 119.950 -0.134 0.000 2.495 132 F HA 0.298 4.831 4.527 0.011 0.000 0.365 132 F C 1.460 177.202 175.800 -0.097 0.000 1.090 132 F CA 0.022 57.917 58.000 -0.174 0.000 1.235 132 F CB 0.935 39.800 39.000 -0.224 0.000 1.119 132 F HN 0.471 nan 8.300 nan 0.000 0.562 133 V N 0.556 120.533 119.914 0.105 0.000 2.581 133 V HA 0.035 4.162 4.120 0.011 0.000 0.240 133 V C 0.114 176.271 176.094 0.105 0.000 1.054 133 V CA 1.102 63.454 62.300 0.087 0.000 1.076 133 V CB 0.070 31.937 31.823 0.074 0.000 0.748 133 V HN 0.727 nan 8.190 nan 0.000 0.474 134 D N -1.780 118.705 120.400 0.142 0.000 2.592 134 D HA 0.234 4.881 4.640 0.011 0.000 0.263 134 D C 1.041 177.415 176.300 0.123 0.000 1.132 134 D CA 0.402 54.480 54.000 0.130 0.000 0.996 134 D CB 2.000 42.905 40.800 0.174 0.000 1.442 134 D HN 0.032 nan 8.370 nan 0.000 0.486 135 S N -0.125 115.607 115.700 0.054 0.000 2.500 135 S HA -0.158 4.318 4.470 0.011 0.000 0.239 135 S C 0.845 175.421 174.600 -0.040 0.000 0.989 135 S CA 1.255 59.408 58.200 -0.079 0.000 0.951 135 S CB -0.390 62.745 63.200 -0.108 0.000 0.759 135 S HN 0.567 nan 8.310 nan 0.000 0.523 136 H N -0.145 119.077 119.070 0.255 0.000 3.058 136 H HA 0.368 4.931 4.556 0.011 0.000 0.266 136 H C -0.495 175.074 175.328 0.400 0.000 1.135 136 H CA 0.193 56.427 56.048 0.311 0.000 1.174 136 H CB 1.088 30.900 29.762 0.082 0.000 1.581 136 H HN 0.308 nan 8.280 nan 0.000 0.553 137 T N 1.078 115.885 114.554 0.423 0.000 2.881 137 T HA 0.466 4.823 4.350 0.011 0.000 0.290 137 T C -1.164 173.644 174.700 0.181 0.000 1.000 137 T CA -0.592 61.703 62.100 0.324 0.000 0.978 137 T CB 2.253 71.260 68.868 0.232 0.000 0.997 137 T HN -0.061 nan 8.240 nan 0.000 0.443 138 L N 3.151 124.475 121.223 0.168 0.000 2.386 138 L HA 0.720 5.066 4.340 0.011 0.000 0.271 138 L C -1.390 175.478 176.870 -0.003 0.000 0.993 138 L CA -0.983 53.838 54.840 -0.032 0.000 0.819 138 L CB 1.852 43.908 42.059 -0.004 0.000 1.294 138 L HN 0.587 nan 8.230 nan 0.000 0.414 139 L N 4.643 125.829 121.223 -0.063 0.000 2.264 139 L HA 0.813 5.159 4.340 0.011 0.000 0.289 139 L C -0.418 176.406 176.870 -0.076 0.000 1.044 139 L CA -0.055 54.758 54.840 -0.045 0.000 0.807 139 L CB 1.062 43.095 42.059 -0.044 0.000 1.192 139 L HN 0.709 nan 8.230 nan 0.000 0.425 140 A N 5.412 128.198 122.820 -0.057 0.000 2.288 140 A HA 0.540 4.867 4.320 0.011 0.000 0.320 140 A C -0.505 177.021 177.584 -0.096 0.000 1.217 140 A CA -0.714 51.275 52.037 -0.080 0.000 0.840 140 A CB 0.442 19.409 19.000 -0.056 0.000 1.179 140 A HN 0.700 nan 8.150 nan 0.000 0.504 141 K N 4.066 124.376 120.400 -0.150 0.000 2.347 141 K HA 0.575 4.901 4.320 0.011 0.000 0.262 141 K C -1.120 175.350 176.600 -0.218 0.000 1.052 141 K CA -0.338 55.842 56.287 -0.178 0.000 0.946 141 K CB 0.148 32.515 32.500 -0.221 0.000 1.220 141 K HN 0.690 nan 8.250 nan 0.000 0.450 142 L N 2.693 123.839 121.223 -0.130 0.000 2.387 142 L HA 0.397 4.743 4.340 0.011 0.000 0.266 142 L C 1.594 178.431 176.870 -0.054 0.000 1.059 142 L CA -0.946 53.844 54.840 -0.082 0.000 0.801 142 L CB 0.781 42.808 42.059 -0.054 0.000 1.223 142 L HN 0.524 nan 8.230 nan 0.000 0.456 143 K N 0.448 120.854 120.400 0.011 0.000 2.097 143 K HA -0.170 4.157 4.320 0.011 0.000 0.206 143 K C 2.035 178.636 176.600 0.002 0.000 1.049 143 K CA 1.886 58.191 56.287 0.029 0.000 0.933 143 K CB 0.021 32.562 32.500 0.068 0.000 0.717 143 K HN 0.882 nan 8.250 nan 0.000 0.442 144 S N -0.742 114.955 115.700 -0.004 0.000 2.335 144 S HA 0.004 4.481 4.470 0.011 0.000 0.216 144 S C 1.180 175.771 174.600 -0.016 0.000 1.032 144 S CA 0.784 58.979 58.200 -0.008 0.000 1.000 144 S CB -0.282 62.913 63.200 -0.008 0.000 0.928 144 S HN 0.386 nan 8.310 nan 0.000 0.434 145 G N -0.131 108.654 108.800 -0.025 0.000 2.731 145 G HA2 0.572 4.539 3.960 0.011 0.000 0.309 145 G HA3 0.572 4.539 3.960 0.011 0.000 0.309 145 G C -1.808 173.068 174.900 -0.040 0.000 1.273 145 G CA -0.895 44.188 45.100 -0.029 0.000 0.798 145 G HN 0.356 nan 8.290 nan 0.000 0.509 146 E N -0.924 119.255 120.200 -0.035 0.000 2.254 146 E HA 0.582 4.938 4.350 0.011 0.000 0.261 146 E C 0.689 177.277 176.600 -0.021 0.000 1.051 146 E CA -0.651 55.726 56.400 -0.038 0.000 0.902 146 E CB 2.483 32.162 29.700 -0.035 0.000 1.168 146 E HN 0.439 nan 8.360 nan 0.000 0.423 147 R N -0.314 120.178 120.500 -0.014 0.000 2.191 147 R HA 0.108 4.454 4.340 0.011 0.000 0.187 147 R C -0.780 175.535 176.300 0.025 0.000 1.078 147 R CA 0.850 56.955 56.100 0.008 0.000 1.139 147 R CB 0.292 30.601 30.300 0.015 0.000 1.120 147 R HN 0.602 nan 8.270 nan 0.000 0.536 148 T N 1.455 116.027 114.554 0.030 0.000 0.709 148 T HA -0.098 4.258 4.350 0.011 0.000 0.756 148 T C -0.489 174.268 174.700 0.095 0.000 0.989 148 T CA 1.094 63.228 62.100 0.057 0.000 3.990 148 T CB -1.306 67.594 68.868 0.052 0.000 2.255 148 T HN 0.483 nan 8.240 nan 0.000 0.391 149 I N -0.265 120.386 120.570 0.135 0.000 2.865 149 I HA 0.905 5.082 4.170 0.011 0.000 0.302 149 I C 0.158 176.428 176.117 0.254 0.000 1.140 149 I CA -1.103 60.320 61.300 0.205 0.000 1.021 149 I CB 2.871 41.027 38.000 0.261 0.000 1.233 149 I HN 0.651 nan 8.210 nan 0.000 0.427 150 T N 1.132 115.853 114.554 0.278 0.000 2.924 150 T HA 0.940 5.297 4.350 0.011 0.000 0.291 150 T C -0.520 174.295 174.700 0.192 0.000 1.045 150 T CA -0.719 61.561 62.100 0.300 0.000 1.015 150 T CB 2.031 71.152 68.868 0.422 0.000 1.103 150 T HN 1.314 nan 8.240 nan 0.000 0.496 151 A N 0.888 123.648 122.820 -0.099 0.000 2.604 151 A HA 0.604 4.931 4.320 0.011 0.000 0.295 151 A C 0.684 177.890 177.584 -0.629 0.000 1.067 151 A CA -0.650 51.190 52.037 -0.329 0.000 0.683 151 A CB 1.666 20.281 19.000 -0.642 0.000 1.281 151 A HN 0.675 nan 8.150 nan 0.000 0.407 152 Q N 0.213 119.809 119.800 -0.341 0.000 2.079 152 Q HA -0.010 4.336 4.340 0.011 0.000 0.200 152 Q C 0.671 176.647 176.000 -0.040 0.000 0.974 152 Q CA 2.217 57.942 55.803 -0.129 0.000 0.840 152 Q CB 0.021 28.864 28.738 0.175 0.000 0.898 152 Q HN 1.004 nan 8.270 nan 0.000 0.430 153 T N -2.640 111.861 114.554 -0.089 0.000 2.900 153 T HA 0.640 4.996 4.350 0.011 0.000 0.295 153 T C -0.679 173.922 174.700 -0.164 0.000 1.044 153 T CA -0.768 61.334 62.100 0.003 0.000 0.995 153 T CB 1.226 70.175 68.868 0.135 0.000 1.072 153 T HN -0.073 nan 8.240 nan 0.000 0.473 154 F N 0.600 120.644 119.950 0.158 0.000 2.508 154 F HA 0.686 5.219 4.527 0.011 0.000 0.325 154 F C -0.373 175.567 175.800 0.233 0.000 1.090 154 F CA -1.011 57.099 58.000 0.184 0.000 0.945 154 F CB 2.422 41.584 39.000 0.271 0.000 1.156 154 F HN 0.403 nan 8.300 nan 0.000 0.463 155 V N 4.653 124.785 119.914 0.363 0.000 2.407 155 V HA 0.381 4.507 4.120 0.011 0.000 0.291 155 V C -0.189 176.067 176.094 0.270 0.000 1.018 155 V CA -0.729 61.748 62.300 0.293 0.000 0.842 155 V CB 1.583 33.511 31.823 0.175 0.000 0.996 155 V HN 0.517 nan 8.190 nan 0.000 0.426 156 I N 4.335 125.065 120.570 0.267 0.000 2.337 156 I HA 0.552 4.729 4.170 0.011 0.000 0.291 156 I C 0.667 176.884 176.117 0.167 0.000 1.046 156 I CA 0.110 61.540 61.300 0.218 0.000 1.324 156 I CB 1.358 39.491 38.000 0.223 0.000 1.409 156 I HN 0.698 nan 8.210 nan 0.000 0.494 157 A N 6.090 128.995 122.820 0.142 0.000 3.308 157 A HA 0.376 4.703 4.320 0.011 0.000 0.275 157 A C 0.743 178.396 177.584 0.115 0.000 0.950 157 A CA -0.353 51.758 52.037 0.122 0.000 0.987 157 A CB 0.047 19.113 19.000 0.110 0.000 1.146 157 A HN 0.640 nan 8.150 nan 0.000 0.488 158 V N -2.624 117.361 119.914 0.117 0.000 3.406 158 V HA 0.475 4.602 4.120 0.011 0.000 0.263 158 V C 1.341 177.507 176.094 0.120 0.000 1.172 158 V CA 0.765 63.135 62.300 0.116 0.000 1.140 158 V CB -1.406 30.483 31.823 0.111 0.000 0.784 158 V HN 1.814 nan 8.190 nan 0.000 0.467 159 G N 0.185 109.054 108.800 0.115 0.000 2.575 159 G HA2 0.171 4.137 3.960 0.011 0.000 0.267 159 G HA3 0.171 4.137 3.960 0.011 0.000 0.267 159 G C 0.268 175.237 174.900 0.115 0.000 1.264 159 G CA 0.082 45.252 45.100 0.115 0.000 0.935 159 G HN 1.650 nan 8.290 nan 0.000 0.568 160 G N -1.859 107.014 108.800 0.122 0.000 2.975 160 G HA2 0.805 4.771 3.960 0.011 0.000 0.291 160 G HA3 0.805 4.771 3.960 0.011 0.000 0.291 160 G C -1.081 173.904 174.900 0.141 0.000 1.334 160 G CA -0.307 44.864 45.100 0.119 0.000 0.843 160 G HN 0.754 nan 8.290 nan 0.000 0.548 161 R N -0.796 119.786 120.500 0.136 0.000 2.739 161 R HA 0.480 4.827 4.340 0.011 0.000 0.271 161 R C -2.901 173.478 176.300 0.131 0.000 1.010 161 R CA -1.853 54.344 56.100 0.162 0.000 0.897 161 R CB 1.479 31.892 30.300 0.188 0.000 1.236 161 R HN 0.271 nan 8.270 nan 0.000 0.466 162 P HA 0.115 nan 4.420 nan 0.000 0.266 162 P C -0.377 176.965 177.300 0.070 0.000 1.195 162 P CA 0.113 63.250 63.100 0.063 0.000 0.768 162 P CB 0.526 32.240 31.700 0.024 0.000 0.838 163 R N 2.096 122.607 120.500 0.019 0.000 2.500 163 R HA 0.407 4.753 4.340 0.011 0.000 0.275 163 R C -0.427 175.823 176.300 -0.084 0.000 1.051 163 R CA -0.324 55.796 56.100 0.034 0.000 1.088 163 R CB 0.432 30.737 30.300 0.009 0.000 1.063 163 R HN 0.455 nan 8.270 nan 0.000 0.511 164 Y N 1.673 121.907 120.300 -0.111 0.000 2.387 164 Y HA 0.297 4.854 4.550 0.011 0.000 0.336 164 Y C -1.615 174.051 175.900 -0.391 0.000 1.067 164 Y CA -2.477 55.437 58.100 -0.310 0.000 1.114 164 Y CB 1.005 39.328 38.460 -0.228 0.000 1.208 164 Y HN 0.457 nan 8.280 nan 0.000 0.458 165 P HA 0.009 nan 4.420 nan 0.000 0.271 165 P C -0.676 176.461 177.300 -0.271 0.000 1.218 165 P CA -0.267 62.585 63.100 -0.412 0.000 0.780 165 P CB 1.018 32.333 31.700 -0.642 0.000 0.901 166 D N 1.854 122.159 120.400 -0.158 0.000 2.608 166 D HA 0.353 4.999 4.640 0.011 0.000 0.224 166 D C -0.758 175.492 176.300 -0.084 0.000 1.123 166 D CA 0.056 53.996 54.000 -0.100 0.000 1.030 166 D CB -1.156 39.606 40.800 -0.063 0.000 1.093 166 D HN 0.159 nan 8.370 nan 0.000 0.497 167 I N 2.399 122.913 120.570 -0.094 0.000 2.827 167 I HA 0.323 4.500 4.170 0.011 0.000 0.298 167 I C -2.264 173.857 176.117 0.007 0.000 1.235 167 I CA -2.357 58.914 61.300 -0.048 0.000 1.021 167 I CB 2.519 40.465 38.000 -0.090 0.000 1.259 167 I HN 0.039 nan 8.210 nan 0.000 0.427 168 P HA 0.268 nan 4.420 nan 0.000 0.271 168 P C 0.550 177.949 177.300 0.166 0.000 1.216 168 P CA 0.397 63.546 63.100 0.082 0.000 0.771 168 P CB 0.772 32.520 31.700 0.080 0.000 0.864 169 G N 2.253 111.158 108.800 0.175 0.000 2.199 169 G HA2 -0.317 3.649 3.960 0.011 0.000 0.254 169 G HA3 -0.317 3.649 3.960 0.011 0.000 0.254 169 G C 1.086 176.194 174.900 0.348 0.000 0.982 169 G CA 0.532 45.822 45.100 0.316 0.000 0.632 169 G HN 0.710 nan 8.290 nan 0.000 0.529 170 A N -0.196 122.801 122.820 0.295 0.000 1.877 170 A HA 0.300 4.626 4.320 0.011 0.000 0.216 170 A C 2.568 180.505 177.584 0.588 0.000 1.186 170 A CA 2.777 55.105 52.037 0.484 0.000 0.620 170 A CB -0.465 18.522 19.000 -0.021 0.000 0.822 170 A HN 1.082 nan 8.150 nan 0.000 0.443 171 V N -0.374 119.637 119.914 0.161 0.000 2.407 171 V HA -0.170 3.956 4.120 0.011 0.000 0.245 171 V C 2.452 178.544 176.094 -0.004 0.000 1.041 171 V CA 1.995 64.255 62.300 -0.067 0.000 1.040 171 V CB -0.603 31.010 31.823 -0.351 0.000 0.671 171 V HN 0.732 nan 8.190 nan 0.000 0.455 172 E N -0.763 119.355 120.200 -0.137 0.000 2.106 172 E HA -0.197 4.159 4.350 0.011 0.000 0.192 172 E C 1.924 178.348 176.600 -0.293 0.000 0.984 172 E CA 1.601 57.789 56.400 -0.353 0.000 0.806 172 E CB 0.024 29.287 29.700 -0.729 0.000 0.750 172 E HN 0.736 nan 8.360 nan 0.000 0.458 173 Y N -1.023 119.369 120.300 0.154 0.000 2.535 173 Y HA 0.319 4.876 4.550 0.011 0.000 0.266 173 Y C 1.174 177.117 175.900 0.072 0.000 1.088 173 Y CA 0.236 58.400 58.100 0.106 0.000 1.285 173 Y CB 0.022 38.539 38.460 0.094 0.000 1.166 173 Y HN -0.042 nan 8.280 nan 0.000 0.525 174 G N 1.043 110.027 108.800 0.306 0.000 2.562 174 G HA2 0.537 4.503 3.960 0.011 0.000 0.275 174 G HA3 0.537 4.503 3.960 0.011 0.000 0.275 174 G C -0.345 174.599 174.900 0.073 0.000 1.196 174 G CA -0.363 44.747 45.100 0.016 0.000 0.908 174 G HN 0.207 nan 8.290 nan 0.000 0.524 175 I N -2.436 118.030 120.570 -0.174 0.000 3.206 175 I HA 0.885 5.061 4.170 0.011 0.000 0.313 175 I C 0.120 176.148 176.117 -0.147 0.000 1.103 175 I CA -1.031 60.237 61.300 -0.054 0.000 0.985 175 I CB 2.397 40.352 38.000 -0.076 0.000 1.240 175 I HN 0.664 nan 8.210 nan 0.000 0.464 176 T N -1.759 112.749 114.554 -0.076 0.000 2.807 176 T HA 0.332 4.688 4.350 0.011 0.000 0.277 176 T C 0.995 175.626 174.700 -0.116 0.000 1.006 176 T CA 0.008 62.041 62.100 -0.111 0.000 1.006 176 T CB 1.171 69.984 68.868 -0.091 0.000 1.274 176 T HN 0.856 nan 8.240 nan 0.000 0.569 177 S N 0.067 115.698 115.700 -0.116 0.000 2.419 177 S HA -0.179 4.298 4.470 0.011 0.000 0.235 177 S C 1.281 175.827 174.600 -0.091 0.000 1.019 177 S CA 1.517 59.615 58.200 -0.171 0.000 0.982 177 S CB -0.961 62.244 63.200 0.009 0.000 0.789 177 S HN 0.718 nan 8.310 nan 0.000 0.490 178 D N 2.148 122.557 120.400 0.015 0.000 2.123 178 D HA -0.082 4.564 4.640 0.011 0.000 0.196 178 D C 1.575 177.931 176.300 0.093 0.000 0.992 178 D CA 1.441 55.471 54.000 0.051 0.000 0.833 178 D CB -0.391 40.568 40.800 0.265 0.000 0.954 178 D HN 0.515 nan 8.370 nan 0.000 0.455 179 D N -0.008 120.441 120.400 0.081 0.000 2.213 179 D HA -0.030 4.617 4.640 0.011 0.000 0.205 179 D C 2.294 178.606 176.300 0.020 0.000 0.961 179 D CA -0.094 53.958 54.000 0.087 0.000 0.853 179 D CB 0.022 40.873 40.800 0.084 0.000 0.967 179 D HN 0.181 nan 8.370 nan 0.000 0.496 180 L N 0.317 121.459 121.223 -0.134 0.000 2.012 180 L HA -0.194 4.153 4.340 0.011 0.000 0.210 180 L C 1.934 178.772 176.870 -0.053 0.000 1.073 180 L CA 1.343 56.070 54.840 -0.188 0.000 0.748 180 L CB -0.244 41.531 42.059 -0.474 0.000 0.891 180 L HN -0.068 nan 8.230 nan 0.000 0.431 181 F N -0.422 119.600 119.950 0.119 0.000 2.699 181 F HA -0.082 4.451 4.527 0.010 0.000 0.298 181 F C 2.141 177.929 175.800 -0.021 0.000 1.154 181 F CA 0.832 58.850 58.000 0.030 0.000 1.457 181 F CB -0.432 38.536 39.000 -0.053 0.000 1.106 181 F HN 0.208 nan 8.300 nan 0.000 0.585 182 S N -1.489 114.314 115.700 0.172 0.000 2.937 182 S HA 0.237 4.713 4.470 0.011 0.000 0.252 182 S C 0.068 174.774 174.600 0.177 0.000 1.022 182 S CA -0.479 57.795 58.200 0.123 0.000 1.079 182 S CB -0.635 62.644 63.200 0.132 0.000 1.035 182 S HN 0.081 nan 8.310 nan 0.000 0.594 183 L N 2.553 123.941 121.223 0.276 0.000 2.601 183 L HA 0.012 4.359 4.340 0.011 0.000 0.277 183 L C 0.785 177.888 176.870 0.388 0.000 1.219 183 L CA 0.421 55.450 54.840 0.315 0.000 0.915 183 L CB 0.395 42.645 42.059 0.318 0.000 1.160 183 L HN 0.278 nan 8.230 nan 0.000 0.494 184 D N 2.245 122.800 120.400 0.259 0.000 2.144 184 D HA -0.102 4.545 4.640 0.011 0.000 0.199 184 D C 0.496 177.027 176.300 0.386 0.000 0.984 184 D CA 1.362 55.529 54.000 0.279 0.000 0.834 184 D CB 0.180 41.089 40.800 0.182 0.000 0.955 184 D HN 0.453 nan 8.370 nan 0.000 0.465 185 R N 0.219 120.872 120.500 0.254 0.000 2.873 185 R HA 0.512 4.858 4.340 0.011 0.000 0.264 185 R C -0.159 176.021 176.300 -0.200 0.000 1.026 185 R CA -0.811 55.405 56.100 0.193 0.000 1.002 185 R CB 0.087 30.444 30.300 0.096 0.000 1.174 185 R HN -0.176 nan 8.270 nan 0.000 0.488 186 E N 1.485 121.472 120.200 -0.355 0.000 2.452 186 E HA -0.002 4.354 4.350 0.011 0.000 0.261 186 E C -1.509 174.565 176.600 -0.877 0.000 0.987 186 E CA -1.226 54.651 56.400 -0.872 0.000 0.926 186 E CB 0.396 29.874 29.700 -0.370 0.000 0.934 186 E HN 0.410 nan 8.360 nan 0.000 0.452 187 P HA -0.164 nan 4.420 nan 0.000 0.216 187 P C 0.724 177.671 177.300 -0.588 0.000 1.150 187 P CA 1.432 63.986 63.100 -0.910 0.000 0.837 187 P CB 0.100 31.153 31.700 -1.079 0.000 0.786 188 G N -0.292 108.152 108.800 -0.594 0.000 2.582 188 G HA2 -0.346 3.621 3.960 0.011 0.000 0.288 188 G HA3 -0.346 3.621 3.960 0.011 0.000 0.288 188 G C -0.139 174.721 174.900 -0.066 0.000 1.247 188 G CA -0.000 45.015 45.100 -0.142 0.000 0.972 188 G HN 0.483 nan 8.290 nan 0.000 0.557 189 K N 1.535 121.923 120.400 -0.020 0.000 2.378 189 K HA 0.458 4.785 4.320 0.011 0.000 0.288 189 K C 0.249 176.883 176.600 0.057 0.000 1.057 189 K CA 0.726 57.032 56.287 0.031 0.000 0.971 189 K CB -0.030 32.481 32.500 0.019 0.000 0.975 189 K HN 0.867 nan 8.250 nan 0.000 0.475 190 T N 3.143 117.704 114.554 0.012 0.000 2.841 190 T HA 0.337 4.693 4.350 0.011 0.000 0.283 190 T C -1.050 173.504 174.700 -0.244 0.000 1.000 190 T CA -1.055 60.970 62.100 -0.125 0.000 0.977 190 T CB 1.105 69.822 68.868 -0.251 0.000 0.979 190 T HN 0.411 nan 8.240 nan 0.000 0.446 191 L N 5.308 126.178 121.223 -0.589 0.000 2.260 191 L HA 0.646 4.992 4.340 0.011 0.000 0.289 191 L C -0.809 175.728 176.870 -0.555 0.000 1.057 191 L CA -0.326 54.031 54.840 -0.805 0.000 0.811 191 L CB 0.969 42.168 42.059 -1.433 0.000 1.184 191 L HN 0.613 nan 8.230 nan 0.000 0.429 192 V N 6.574 126.231 119.914 -0.428 0.000 2.318 192 V HA 0.310 4.437 4.120 0.011 0.000 0.271 192 V C -0.164 175.754 176.094 -0.294 0.000 1.030 192 V CA -0.638 61.449 62.300 -0.355 0.000 0.844 192 V CB 1.365 32.995 31.823 -0.321 0.000 1.015 192 V HN 0.500 nan 8.190 nan 0.000 0.460 193 V N 4.608 124.396 119.914 -0.210 0.000 2.348 193 V HA 0.867 4.993 4.120 0.011 0.000 0.270 193 V C 0.661 176.731 176.094 -0.039 0.000 1.037 193 V CA 0.283 62.540 62.300 -0.072 0.000 0.872 193 V CB 0.600 32.520 31.823 0.163 0.000 1.002 193 V HN 1.172 nan 8.190 nan 0.000 0.464 194 G N 3.940 112.692 108.800 -0.079 0.000 2.957 194 G HA2 0.389 4.355 3.960 0.011 0.000 0.636 194 G HA3 0.389 4.355 3.960 0.011 0.000 0.636 194 G C -0.293 174.555 174.900 -0.086 0.000 1.401 194 G CA -0.220 44.844 45.100 -0.060 0.000 0.941 194 G HN 1.235 nan 8.290 nan 0.000 0.610 195 A N 1.197 123.992 122.820 -0.043 0.000 2.637 195 A HA 0.779 5.105 4.320 0.011 0.000 0.293 195 A C 1.351 178.949 177.584 0.023 0.000 1.216 195 A CA 1.114 53.141 52.037 -0.017 0.000 0.956 195 A CB -0.086 18.934 19.000 0.033 0.000 1.174 195 A HN 2.067 nan 8.150 nan 0.000 0.525 196 G N -1.188 107.618 108.800 0.009 0.000 2.588 196 G HA2 0.291 4.257 3.960 0.011 0.000 0.278 196 G HA3 0.291 4.257 3.960 0.011 0.000 0.278 196 G C 0.720 175.630 174.900 0.017 0.000 1.307 196 G CA 0.149 45.275 45.100 0.043 0.000 1.016 196 G HN 0.670 nan 8.290 nan 0.000 0.503 197 Y N -1.256 119.072 120.300 0.046 0.000 2.224 197 Y HA -0.030 4.526 4.550 0.010 0.000 0.289 197 Y C 2.323 178.260 175.900 0.061 0.000 1.146 197 Y CA 1.265 59.377 58.100 0.019 0.000 1.182 197 Y CB -0.416 38.068 38.460 0.039 0.000 0.983 197 Y HN 0.215 nan 8.280 nan 0.000 0.524 198 I N 1.366 121.649 120.570 -0.478 0.000 2.142 198 I HA -0.194 3.982 4.170 0.011 0.000 0.240 198 I C 2.866 178.923 176.117 -0.099 0.000 1.078 198 I CA 1.548 62.697 61.300 -0.250 0.000 1.343 198 I CB -1.017 36.794 38.000 -0.316 0.000 1.046 198 I HN 0.465 nan 8.210 nan 0.000 0.405 199 G N 1.174 109.898 108.800 -0.126 0.000 2.446 199 G HA2 -0.206 3.760 3.960 0.011 0.000 0.217 199 G HA3 -0.206 3.760 3.960 0.011 0.000 0.217 199 G C 1.703 176.530 174.900 -0.122 0.000 1.168 199 G CA 0.677 45.697 45.100 -0.133 0.000 0.771 199 G HN 0.269 nan 8.290 nan 0.000 0.551 200 L N -0.058 121.133 121.223 -0.054 0.000 2.093 200 L HA -0.018 4.328 4.340 0.011 0.000 0.208 200 L C 2.871 179.744 176.870 0.004 0.000 1.085 200 L CA 1.134 55.966 54.840 -0.014 0.000 0.755 200 L CB -0.485 41.604 42.059 0.051 0.000 0.904 200 L HN 0.295 nan 8.230 nan 0.000 0.435 201 E N -0.422 119.814 120.200 0.060 0.000 2.077 201 E HA -0.217 4.139 4.350 0.011 0.000 0.193 201 E C 2.350 178.924 176.600 -0.042 0.000 0.989 201 E CA 1.629 58.109 56.400 0.134 0.000 0.800 201 E CB -0.158 29.714 29.700 0.288 0.000 0.746 201 E HN 0.525 nan 8.360 nan 0.000 0.452 202 C N 0.649 119.817 119.300 -0.220 0.000 2.453 202 C HA -0.074 4.392 4.460 0.011 0.000 0.277 202 C C 2.925 177.471 174.990 -0.740 0.000 1.262 202 C CA 0.773 59.336 59.018 -0.759 0.000 1.718 202 C CB -0.961 26.522 27.740 -0.427 0.000 2.031 202 C HN 0.525 nan 8.230 nan 0.000 0.480 203 A N 0.916 123.513 122.820 -0.371 0.000 1.908 203 A HA -0.000 4.326 4.320 0.011 0.000 0.218 203 A C 2.369 179.853 177.584 -0.167 0.000 1.181 203 A CA 2.254 54.134 52.037 -0.260 0.000 0.627 203 A CB -1.300 17.574 19.000 -0.210 0.000 0.818 203 A HN 0.566 nan 8.150 nan 0.000 0.445 204 G N 0.005 108.749 108.800 -0.093 0.000 2.459 204 G HA2 -0.212 3.754 3.960 0.011 0.000 0.217 204 G HA3 -0.212 3.754 3.960 0.011 0.000 0.217 204 G C 1.390 176.372 174.900 0.135 0.000 1.183 204 G CA 1.383 46.520 45.100 0.062 0.000 0.776 204 G HN 0.827 nan 8.290 nan 0.000 0.552 205 F N 0.715 120.784 119.950 0.198 0.000 2.325 205 F HA 0.266 4.798 4.527 0.008 0.000 0.299 205 F C 2.160 178.089 175.800 0.215 0.000 1.090 205 F CA 0.309 58.444 58.000 0.225 0.000 1.392 205 F CB -0.663 38.500 39.000 0.273 0.000 1.053 205 F HN 0.063 nan 8.300 nan 0.000 0.521 206 L N 0.309 121.577 121.223 0.076 0.000 2.046 206 L HA -0.169 4.178 4.340 0.011 0.000 0.208 206 L C 2.685 179.678 176.870 0.204 0.000 1.077 206 L CA 1.712 56.684 54.840 0.221 0.000 0.747 206 L CB -0.693 41.345 42.059 -0.035 0.000 0.896 206 L HN 0.140 nan 8.230 nan 0.000 0.432 207 K N 0.657 121.113 120.400 0.092 0.000 2.063 207 K HA -0.129 4.197 4.320 0.011 0.000 0.208 207 K C 1.922 178.555 176.600 0.056 0.000 1.048 207 K CA 1.575 57.899 56.287 0.061 0.000 0.928 207 K CB -0.700 31.827 32.500 0.045 0.000 0.713 207 K HN 0.241 nan 8.250 nan 0.000 0.442 208 G N -0.073 108.794 108.800 0.112 0.000 2.471 208 G HA2 -0.128 3.838 3.960 0.011 0.000 0.219 208 G HA3 -0.128 3.838 3.960 0.011 0.000 0.219 208 G C 1.144 176.086 174.900 0.069 0.000 1.125 208 G CA 0.613 45.770 45.100 0.095 0.000 0.775 208 G HN 0.304 nan 8.290 nan 0.000 0.548 209 L N 0.213 121.493 121.223 0.097 0.000 2.611 209 L HA 0.302 4.649 4.340 0.011 0.000 0.229 209 L C 1.849 178.484 176.870 -0.391 0.000 1.137 209 L CA 0.401 55.238 54.840 -0.005 0.000 0.901 209 L CB 0.189 42.414 42.059 0.276 0.000 1.098 209 L HN 0.328 nan 8.230 nan 0.000 0.456 210 G N -1.289 107.328 108.800 -0.305 0.000 2.141 210 G HA2 -0.295 3.672 3.960 0.011 0.000 0.231 210 G HA3 -0.295 3.672 3.960 0.011 0.000 0.231 210 G C 0.042 174.676 174.900 -0.442 0.000 0.984 210 G CA -0.324 44.569 45.100 -0.345 0.000 0.660 210 G HN 0.297 nan 8.290 nan 0.000 0.525 211 Y N -0.026 120.273 120.300 -0.001 0.000 2.344 211 Y HA 0.643 5.201 4.550 0.013 0.000 0.330 211 Y C 0.886 176.762 175.900 -0.040 0.000 1.330 211 Y CA -0.704 57.368 58.100 -0.046 0.000 1.479 211 Y CB 0.673 39.073 38.460 -0.100 0.000 1.428 211 Y HN -0.053 nan 8.280 nan 0.000 0.544 212 E N 2.201 122.480 120.200 0.131 0.000 3.037 212 E HA 0.255 4.612 4.350 0.011 0.000 0.220 212 E C -2.765 173.854 176.600 0.032 0.000 1.142 212 E CA -2.046 54.387 56.400 0.055 0.000 0.888 212 E CB 0.672 30.396 29.700 0.039 0.000 1.329 212 E HN 0.303 nan 8.360 nan 0.000 0.409 213 P HA 0.241 nan 4.420 nan 0.000 0.282 213 P C -0.309 176.947 177.300 -0.073 0.000 1.249 213 P CA -0.314 62.744 63.100 -0.070 0.000 0.806 213 P CB 1.494 33.123 31.700 -0.118 0.000 0.984 214 T N 1.310 115.791 114.554 -0.122 0.000 2.841 214 T HA 0.348 4.704 4.350 0.011 0.000 0.283 214 T C -0.413 174.088 174.700 -0.332 0.000 1.000 214 T CA -0.431 61.573 62.100 -0.160 0.000 0.977 214 T CB 1.127 69.977 68.868 -0.030 0.000 0.979 214 T HN 0.064 nan 8.240 nan 0.000 0.446 215 V N 4.354 123.956 119.914 -0.521 0.000 2.370 215 V HA 0.449 4.575 4.120 0.011 0.000 0.279 215 V C 0.030 175.807 176.094 -0.528 0.000 1.029 215 V CA -0.719 61.181 62.300 -0.668 0.000 0.870 215 V CB 1.321 32.395 31.823 -1.247 0.000 0.984 215 V HN 0.849 nan 8.190 nan 0.000 0.451 216 M N 6.324 125.711 119.600 -0.356 0.000 2.157 216 M HA 0.581 5.067 4.480 0.011 0.000 0.354 216 M C -1.384 174.821 176.300 -0.160 0.000 1.170 216 M CA -0.365 54.786 55.300 -0.248 0.000 1.060 216 M CB 1.294 33.752 32.600 -0.237 0.000 1.615 216 M HN 0.445 nan 8.290 nan 0.000 0.460 217 V N 6.449 126.310 119.914 -0.089 0.000 2.350 217 V HA 0.333 4.459 4.120 0.011 0.000 0.285 217 V C 0.955 177.051 176.094 0.002 0.000 1.014 217 V CA -0.691 61.598 62.300 -0.020 0.000 0.831 217 V CB 1.037 32.892 31.823 0.053 0.000 1.000 217 V HN 1.002 nan 8.190 nan 0.000 0.433 218 R N 3.512 124.016 120.500 0.006 0.000 2.073 218 R HA -0.124 4.223 4.340 0.011 0.000 0.234 218 R C 1.484 177.800 176.300 0.026 0.000 1.134 218 R CA 2.469 58.579 56.100 0.016 0.000 0.952 218 R CB 0.223 30.532 30.300 0.015 0.000 0.850 218 R HN 0.818 nan 8.270 nan 0.000 0.433 219 S N -0.319 115.400 115.700 0.031 0.000 4.207 219 S HA 0.237 4.714 4.470 0.011 0.000 0.177 219 S C 0.892 175.517 174.600 0.042 0.000 0.981 219 S CA -0.213 58.008 58.200 0.035 0.000 1.097 219 S CB -0.224 62.996 63.200 0.033 0.000 1.525 219 S HN 0.371 nan 8.310 nan 0.000 0.686 220 I N 0.379 120.979 120.570 0.049 0.000 2.957 220 I HA 0.854 5.031 4.170 0.011 0.000 0.310 220 I C -1.063 175.098 176.117 0.073 0.000 1.063 220 I CA -1.519 59.815 61.300 0.058 0.000 1.033 220 I CB 2.131 40.166 38.000 0.058 0.000 1.230 220 I HN 0.141 nan 8.210 nan 0.000 0.447 221 V N 4.878 124.838 119.914 0.077 0.000 2.498 221 V HA 0.229 4.355 4.120 0.011 0.000 0.279 221 V C 0.604 176.756 176.094 0.097 0.000 1.048 221 V CA -0.551 61.802 62.300 0.089 0.000 0.967 221 V CB 0.823 32.694 31.823 0.081 0.000 0.988 221 V HN 0.757 nan 8.190 nan 0.000 0.473 222 L N 3.448 124.735 121.223 0.107 0.000 3.713 222 L HA -0.170 4.177 4.340 0.011 0.000 0.499 222 L C 0.978 178.053 176.870 0.342 0.000 1.281 222 L CA 0.220 55.162 54.840 0.171 0.000 0.796 222 L CB -0.959 41.077 42.059 -0.039 0.000 1.535 222 L HN 0.772 nan 8.230 nan 0.000 0.851 223 R N 1.091 121.742 120.500 0.252 0.000 2.583 223 R HA 0.237 4.583 4.340 0.011 0.000 0.274 223 R C 1.436 177.897 176.300 0.268 0.000 0.998 223 R CA 1.366 57.592 56.100 0.211 0.000 1.081 223 R CB 0.296 30.676 30.300 0.134 0.000 0.940 223 R HN 0.569 nan 8.270 nan 0.000 0.413 224 G N 2.921 111.825 108.800 0.173 0.000 2.195 224 G HA2 -0.278 3.689 3.960 0.011 0.000 0.246 224 G HA3 -0.278 3.689 3.960 0.011 0.000 0.246 224 G C -0.208 174.660 174.900 -0.053 0.000 0.984 224 G CA -0.006 45.118 45.100 0.041 0.000 0.633 224 G HN 0.514 nan 8.290 nan 0.000 0.525 225 F N 1.093 121.126 119.950 0.138 0.000 2.507 225 F HA 0.502 5.036 4.527 0.012 0.000 0.327 225 F C 0.650 176.552 175.800 0.171 0.000 1.068 225 F CA -0.864 57.258 58.000 0.204 0.000 0.965 225 F CB 1.036 40.215 39.000 0.298 0.000 1.192 225 F HN -0.031 nan 8.300 nan 0.000 0.476 226 D N 2.157 122.796 120.400 0.397 0.000 2.662 226 D HA -0.114 4.532 4.640 0.011 0.000 0.233 226 D C 0.718 177.098 176.300 0.133 0.000 1.129 226 D CA 0.406 54.520 54.000 0.191 0.000 0.851 226 D CB 0.942 41.768 40.800 0.044 0.000 1.152 226 D HN 0.504 nan 8.370 nan 0.000 0.507 227 Q N 3.013 122.857 119.800 0.074 0.000 2.230 227 Q HA -0.155 4.192 4.340 0.011 0.000 0.202 227 Q C 1.701 177.689 176.000 -0.020 0.000 0.963 227 Q CA 0.714 56.541 55.803 0.040 0.000 0.866 227 Q CB -0.062 28.699 28.738 0.038 0.000 0.931 227 Q HN 0.717 nan 8.270 nan 0.000 0.452 228 Q N -0.092 119.686 119.800 -0.037 0.000 2.020 228 Q HA -0.151 4.196 4.340 0.011 0.000 0.202 228 Q C 1.853 177.776 176.000 -0.128 0.000 0.982 228 Q CA 1.215 56.974 55.803 -0.074 0.000 0.838 228 Q CB 0.117 28.819 28.738 -0.059 0.000 0.899 228 Q HN 0.221 nan 8.270 nan 0.000 0.423 229 M N 0.141 119.654 119.600 -0.145 0.000 2.117 229 M HA -0.112 4.375 4.480 0.011 0.000 0.262 229 M C 2.337 178.410 176.300 -0.378 0.000 1.065 229 M CA 1.537 56.642 55.300 -0.324 0.000 1.114 229 M CB -1.477 30.824 32.600 -0.499 0.000 1.361 229 M HN 0.364 nan 8.290 nan 0.000 0.408 230 A N 0.191 122.890 122.820 -0.201 0.000 1.908 230 A HA -0.165 4.162 4.320 0.011 0.000 0.218 230 A C 2.136 179.621 177.584 -0.165 0.000 1.181 230 A CA 1.588 53.542 52.037 -0.138 0.000 0.627 230 A CB -0.512 18.488 19.000 0.001 0.000 0.818 230 A HN 0.430 nan 8.150 nan 0.000 0.445 231 E N -0.140 119.967 120.200 -0.155 0.000 2.208 231 E HA -0.037 4.319 4.350 0.011 0.000 0.193 231 E C 2.036 178.475 176.600 -0.268 0.000 0.988 231 E CA 0.522 56.811 56.400 -0.185 0.000 0.828 231 E CB -0.321 29.301 29.700 -0.129 0.000 0.763 231 E HN 0.701 nan 8.360 nan 0.000 0.478 232 L N 0.152 121.220 121.223 -0.258 0.000 2.056 232 L HA -0.150 4.196 4.340 0.011 0.000 0.207 232 L C 2.486 179.074 176.870 -0.470 0.000 1.078 232 L CA 0.750 55.401 54.840 -0.315 0.000 0.749 232 L CB -0.622 41.358 42.059 -0.132 0.000 0.901 232 L HN -0.016 nan 8.230 nan 0.000 0.433 233 V N 0.373 120.089 119.914 -0.331 0.000 2.255 233 V HA -0.336 3.790 4.120 0.011 0.000 0.247 233 V C 2.831 178.747 176.094 -0.297 0.000 1.051 233 V CA 1.969 64.115 62.300 -0.256 0.000 1.018 233 V CB -1.030 30.694 31.823 -0.166 0.000 0.641 233 V HN 0.494 nan 8.190 nan 0.000 0.445 234 A N 0.060 122.683 122.820 -0.329 0.000 1.883 234 A HA -0.198 4.129 4.320 0.011 0.000 0.217 234 A C 2.429 179.600 177.584 -0.687 0.000 1.186 234 A CA 2.486 54.205 52.037 -0.530 0.000 0.624 234 A CB -0.951 17.726 19.000 -0.538 0.000 0.822 234 A HN 0.622 nan 8.150 nan 0.000 0.444 235 A N 0.123 122.557 122.820 -0.642 0.000 1.933 235 A HA -0.086 4.240 4.320 0.011 0.000 0.218 235 A C 2.499 179.665 177.584 -0.696 0.000 1.175 235 A CA 2.354 53.995 52.037 -0.660 0.000 0.628 235 A CB -0.955 17.655 19.000 -0.651 0.000 0.814 235 A HN 1.086 nan 8.150 nan 0.000 0.444 236 S N -0.615 114.574 115.700 -0.851 0.000 2.423 236 S HA -0.124 4.352 4.470 0.011 0.000 0.231 236 S C 1.974 176.481 174.600 -0.156 0.000 1.014 236 S CA 1.574 59.518 58.200 -0.426 0.000 0.965 236 S CB -0.531 62.520 63.200 -0.248 0.000 0.785 236 S HN 0.517 nan 8.310 nan 0.000 0.495 237 M N 1.147 120.642 119.600 -0.175 0.000 2.156 237 M HA 0.025 4.512 4.480 0.011 0.000 0.264 237 M C 2.393 178.696 176.300 0.005 0.000 1.067 237 M CA 1.415 56.708 55.300 -0.011 0.000 1.131 237 M CB -0.396 32.288 32.600 0.139 0.000 1.368 237 M HN 0.387 nan 8.290 nan 0.000 0.416 238 E N 0.341 120.452 120.200 -0.148 0.000 2.110 238 E HA -0.245 4.112 4.350 0.011 0.000 0.193 238 E C 1.851 178.431 176.600 -0.033 0.000 0.988 238 E CA 1.139 57.487 56.400 -0.086 0.000 0.804 238 E CB -0.192 29.374 29.700 -0.224 0.000 0.745 238 E HN 0.518 nan 8.360 nan 0.000 0.458 239 E N 1.206 121.381 120.200 -0.042 0.000 2.118 239 E HA -0.203 4.153 4.350 0.011 0.000 0.195 239 E C 1.648 178.261 176.600 0.021 0.000 0.992 239 E CA 0.878 57.291 56.400 0.021 0.000 0.804 239 E CB 0.084 29.840 29.700 0.093 0.000 0.741 239 E HN 0.096 nan 8.360 nan 0.000 0.458 240 R N -1.035 119.478 120.500 0.021 0.000 2.319 240 R HA 0.069 4.416 4.340 0.011 0.000 0.204 240 R C 0.989 177.303 176.300 0.024 0.000 0.954 240 R CA 0.504 56.618 56.100 0.023 0.000 1.066 240 R CB 0.355 30.677 30.300 0.037 0.000 0.991 240 R HN 0.329 nan 8.270 nan 0.000 0.486 241 G N 1.113 109.930 108.800 0.029 0.000 2.132 241 G HA2 -0.255 3.712 3.960 0.011 0.000 0.234 241 G HA3 -0.255 3.712 3.960 0.011 0.000 0.234 241 G C 0.061 174.993 174.900 0.052 0.000 0.989 241 G CA -0.442 44.676 45.100 0.031 0.000 0.676 241 G HN 0.246 nan 8.290 nan 0.000 0.522 242 I N 1.975 122.599 120.570 0.091 0.000 2.301 242 I HA 0.280 4.456 4.170 0.011 0.000 0.292 242 I C -1.917 174.323 176.117 0.206 0.000 1.046 242 I CA -2.276 59.098 61.300 0.123 0.000 1.282 242 I CB 1.341 39.438 38.000 0.161 0.000 1.409 242 I HN -0.129 nan 8.210 nan 0.000 0.484 243 P HA 0.136 nan 4.420 nan 0.000 0.271 243 P C -0.989 176.416 177.300 0.175 0.000 1.216 243 P CA 0.190 63.377 63.100 0.145 0.000 0.776 243 P CB 0.359 32.096 31.700 0.062 0.000 0.881 244 F N 1.931 121.853 119.950 -0.046 0.000 2.482 244 F HA 0.400 4.932 4.527 0.010 0.000 0.331 244 F C 0.232 175.995 175.800 -0.061 0.000 1.115 244 F CA -0.837 57.127 58.000 -0.060 0.000 0.955 244 F CB 1.261 40.226 39.000 -0.058 0.000 1.136 244 F HN -0.038 nan 8.300 nan 0.000 0.452 245 L N 5.430 126.644 121.223 -0.015 0.000 2.283 245 L HA 0.476 4.823 4.340 0.011 0.000 0.281 245 L C -0.111 176.753 176.870 -0.012 0.000 1.033 245 L CA -0.449 54.360 54.840 -0.052 0.000 0.848 245 L CB 0.834 42.758 42.059 -0.224 0.000 1.226 245 L HN 0.581 nan 8.230 nan 0.000 0.429 246 R N 3.596 124.124 120.500 0.047 0.000 2.500 246 R HA 0.324 4.671 4.340 0.011 0.000 0.277 246 R C 0.072 176.396 176.300 0.039 0.000 1.026 246 R CA -0.897 55.238 56.100 0.059 0.000 1.058 246 R CB 0.711 31.054 30.300 0.071 0.000 1.078 246 R HN 0.297 nan 8.270 nan 0.000 0.509 247 K N 0.268 120.690 120.400 0.038 0.000 3.156 247 K HA -0.170 4.157 4.320 0.011 0.000 0.266 247 K C -0.943 175.682 176.600 0.041 0.000 0.966 247 K CA 1.061 57.370 56.287 0.037 0.000 0.719 247 K CB -1.845 30.678 32.500 0.038 0.000 1.333 247 K HN 0.733 nan 8.250 nan 0.000 0.468 248 T N -0.358 114.211 114.554 0.026 0.000 2.886 248 T HA 0.602 4.958 4.350 0.011 0.000 0.292 248 T C -0.279 174.438 174.700 0.028 0.000 1.012 248 T CA -0.634 61.487 62.100 0.036 0.000 0.982 248 T CB 2.619 71.472 68.868 -0.024 0.000 1.018 248 T HN -0.014 nan 8.240 nan 0.000 0.451 249 V N 4.848 124.806 119.914 0.074 0.000 2.735 249 V HA 0.584 4.711 4.120 0.011 0.000 0.310 249 V C -2.261 173.911 176.094 0.131 0.000 1.061 249 V CA -2.318 60.025 62.300 0.072 0.000 0.913 249 V CB 2.207 34.060 31.823 0.051 0.000 1.005 249 V HN 0.698 nan 8.190 nan 0.000 0.428 250 P HA 0.279 nan 4.420 nan 0.000 0.278 250 P C -0.330 177.056 177.300 0.144 0.000 1.238 250 P CA -0.151 63.070 63.100 0.203 0.000 0.794 250 P CB 1.889 33.759 31.700 0.283 0.000 0.955 251 L N 1.131 122.449 121.223 0.158 0.000 2.467 251 L HA 0.208 4.555 4.340 0.011 0.000 0.213 251 L C 1.035 177.966 176.870 0.102 0.000 1.053 251 L CA 1.257 56.157 54.840 0.100 0.000 0.847 251 L CB -0.676 41.431 42.059 0.079 0.000 1.075 251 L HN 0.601 nan 8.230 nan 0.000 0.479 252 S N -2.082 113.707 115.700 0.148 0.000 2.578 252 S HA 0.692 5.169 4.470 0.011 0.000 0.272 252 S C -1.182 173.545 174.600 0.212 0.000 1.145 252 S CA -0.925 57.370 58.200 0.159 0.000 0.835 252 S CB 1.629 64.895 63.200 0.110 0.000 1.104 252 S HN -0.233 nan 8.310 nan 0.000 0.458 253 V N 1.696 121.760 119.914 0.250 0.000 2.588 253 V HA 0.774 4.900 4.120 0.011 0.000 0.304 253 V C -0.556 175.641 176.094 0.171 0.000 1.042 253 V CA -0.568 61.870 62.300 0.230 0.000 0.877 253 V CB 1.410 33.434 31.823 0.336 0.000 0.996 253 V HN 1.080 nan 8.190 nan 0.000 0.425 254 E N 2.788 122.973 120.200 -0.024 0.000 2.340 254 E HA 0.563 4.920 4.350 0.011 0.000 0.273 254 E C -1.257 175.085 176.600 -0.429 0.000 0.891 254 E CA -1.150 55.138 56.400 -0.187 0.000 0.757 254 E CB 2.993 32.671 29.700 -0.036 0.000 1.231 254 E HN 0.495 nan 8.360 nan 0.000 0.439 255 K N 2.448 122.450 120.400 -0.663 0.000 2.248 255 K HA 0.142 4.468 4.320 0.011 0.000 0.281 255 K C -0.346 176.132 176.600 -0.203 0.000 1.054 255 K CA -0.236 55.757 56.287 -0.490 0.000 0.903 255 K CB 1.041 33.220 32.500 -0.534 0.000 1.077 255 K HN 0.491 nan 8.250 nan 0.000 0.474 256 Q N 2.079 121.795 119.800 -0.140 0.000 2.382 256 Q HA 0.009 4.355 4.340 0.011 0.000 0.229 256 Q C 0.418 176.386 176.000 -0.054 0.000 1.006 256 Q CA -0.469 55.287 55.803 -0.078 0.000 0.916 256 Q CB 0.728 29.427 28.738 -0.066 0.000 1.235 256 Q HN 0.623 nan 8.270 nan 0.000 0.512 257 D N 0.798 121.178 120.400 -0.034 0.000 2.263 257 D HA -0.160 4.487 4.640 0.011 0.000 0.208 257 D C 0.956 177.244 176.300 -0.020 0.000 0.971 257 D CA 0.946 54.934 54.000 -0.020 0.000 0.867 257 D CB 0.048 40.840 40.800 -0.014 0.000 0.929 257 D HN 0.510 nan 8.370 nan 0.000 0.492 258 D N 0.015 120.398 120.400 -0.028 0.000 2.190 258 D HA -0.156 4.491 4.640 0.011 0.000 0.200 258 D C 1.814 178.098 176.300 -0.027 0.000 0.992 258 D CA 1.713 55.696 54.000 -0.029 0.000 0.854 258 D CB -0.012 40.765 40.800 -0.039 0.000 0.936 258 D HN 0.392 nan 8.370 nan 0.000 0.462 259 G N -0.275 108.505 108.800 -0.033 0.000 2.253 259 G HA2 -0.268 3.698 3.960 0.011 0.000 0.251 259 G HA3 -0.268 3.698 3.960 0.011 0.000 0.251 259 G C 0.468 175.338 174.900 -0.050 0.000 0.998 259 G CA 0.421 45.502 45.100 -0.032 0.000 0.621 259 G HN 0.276 nan 8.290 nan 0.000 0.524 260 K N 0.342 120.708 120.400 -0.056 0.000 2.168 260 K HA 0.541 4.868 4.320 0.011 0.000 0.258 260 K C 0.498 177.048 176.600 -0.084 0.000 1.010 260 K CA -0.268 55.983 56.287 -0.060 0.000 0.929 260 K CB 0.924 33.389 32.500 -0.059 0.000 0.998 260 K HN 0.320 nan 8.250 nan 0.000 0.479 261 L N 2.823 124.011 121.223 -0.058 0.000 2.265 261 L HA 0.263 4.609 4.340 0.011 0.000 0.289 261 L C -0.154 176.720 176.870 0.006 0.000 1.033 261 L CA -1.026 53.771 54.840 -0.072 0.000 0.814 261 L CB 0.746 42.776 42.059 -0.049 0.000 1.203 261 L HN 0.253 nan 8.230 nan 0.000 0.423 262 L N 5.588 126.793 121.223 -0.029 0.000 2.278 262 L HA 0.344 4.691 4.340 0.011 0.000 0.287 262 L C -0.319 176.604 176.870 0.087 0.000 1.072 262 L CA 0.132 54.985 54.840 0.021 0.000 0.819 262 L CB 1.152 43.200 42.059 -0.019 0.000 1.176 262 L HN 0.268 nan 8.230 nan 0.000 0.435 263 V N 5.659 125.687 119.914 0.190 0.000 2.370 263 V HA 0.420 4.546 4.120 0.011 0.000 0.283 263 V C 0.158 176.383 176.094 0.218 0.000 1.023 263 V CA -0.869 61.578 62.300 0.245 0.000 0.857 263 V CB 1.126 33.143 31.823 0.323 0.000 0.985 263 V HN 0.640 nan 8.190 nan 0.000 0.443 264 K N 4.681 125.166 120.400 0.142 0.000 2.156 264 K HA 0.670 4.996 4.320 0.011 0.000 0.271 264 K C -1.024 175.654 176.600 0.130 0.000 0.995 264 K CA -0.456 55.847 56.287 0.027 0.000 0.890 264 K CB 1.501 34.002 32.500 0.001 0.000 1.073 264 K HN 0.755 nan 8.250 nan 0.000 0.454 265 Y N -0.847 119.495 120.300 0.070 0.000 2.655 265 Y HA 0.615 5.171 4.550 0.010 0.000 0.336 265 Y C -1.231 174.698 175.900 0.047 0.000 1.154 265 Y CA -1.440 56.699 58.100 0.064 0.000 1.055 265 Y CB 1.431 39.935 38.460 0.072 0.000 1.295 265 Y HN 0.382 nan 8.280 nan 0.000 0.465 266 K N 1.395 121.975 120.400 0.300 0.000 2.501 266 K HA 0.369 4.695 4.320 0.011 0.000 0.252 266 K C -1.917 174.786 176.600 0.172 0.000 0.934 266 K CA -0.775 55.612 56.287 0.167 0.000 0.797 266 K CB 1.989 34.544 32.500 0.091 0.000 1.270 266 K HN 0.933 nan 8.250 nan 0.000 0.431 267 N N 2.744 121.526 118.700 0.136 0.000 2.442 267 N HA 0.008 4.755 4.740 0.011 0.000 0.265 267 N C 0.729 176.280 175.510 0.068 0.000 1.138 267 N CA -0.187 52.924 53.050 0.102 0.000 0.956 267 N CB 1.300 39.841 38.487 0.091 0.000 1.067 267 N HN 0.402 nan 8.380 nan 0.000 0.474 268 V N 3.508 123.457 119.914 0.058 0.000 2.809 268 V HA -0.094 4.032 4.120 0.011 0.000 0.256 268 V C 1.452 177.567 176.094 0.035 0.000 1.080 268 V CA 1.758 64.084 62.300 0.043 0.000 1.102 268 V CB -0.393 31.452 31.823 0.038 0.000 0.705 268 V HN 0.760 nan 8.190 nan 0.000 0.475 269 E N -0.008 120.213 120.200 0.035 0.000 2.086 269 E HA -0.102 4.254 4.350 0.011 0.000 0.190 269 E C 2.169 178.785 176.600 0.027 0.000 0.975 269 E CA 1.592 58.009 56.400 0.029 0.000 0.813 269 E CB -0.107 29.610 29.700 0.028 0.000 0.768 269 E HN 0.794 nan 8.360 nan 0.000 0.457 270 T N -3.479 111.094 114.554 0.032 0.000 3.040 270 T HA 0.243 4.600 4.350 0.011 0.000 0.252 270 T C 1.647 176.363 174.700 0.026 0.000 1.064 270 T CA 0.688 62.805 62.100 0.028 0.000 1.110 270 T CB 0.737 69.623 68.868 0.030 0.000 0.921 270 T HN 0.283 nan 8.240 nan 0.000 0.480 271 G N 1.096 109.916 108.800 0.032 0.000 2.175 271 G HA2 -0.238 3.729 3.960 0.011 0.000 0.244 271 G HA3 -0.238 3.729 3.960 0.011 0.000 0.244 271 G C -0.105 174.811 174.900 0.027 0.000 0.982 271 G CA 0.162 45.279 45.100 0.029 0.000 0.641 271 G HN 0.716 nan 8.290 nan 0.000 0.527 272 E N 1.439 121.658 120.200 0.032 0.000 2.480 272 E HA 0.193 4.550 4.350 0.011 0.000 0.258 272 E C 0.141 176.754 176.600 0.021 0.000 0.984 272 E CA 0.514 56.929 56.400 0.024 0.000 0.930 272 E CB 0.214 29.934 29.700 0.033 0.000 0.936 272 E HN 0.611 nan 8.360 nan 0.000 0.466 273 E N 1.887 122.077 120.200 -0.016 0.000 2.191 273 E HA 0.386 4.743 4.350 0.011 0.000 0.274 273 E C -0.788 175.720 176.600 -0.153 0.000 0.948 273 E CA -0.525 55.835 56.400 -0.065 0.000 0.802 273 E CB 1.987 31.655 29.700 -0.055 0.000 1.137 273 E HN 0.251 nan 8.360 nan 0.000 0.397 274 S N 0.765 116.246 115.700 -0.365 0.000 2.776 274 S HA 0.433 4.909 4.470 0.011 0.000 0.292 274 S C -1.778 172.330 174.600 -0.819 0.000 1.187 274 S CA -0.795 57.092 58.200 -0.521 0.000 0.834 274 S CB 1.421 64.343 63.200 -0.463 0.000 1.199 274 S HN 0.613 nan 8.310 nan 0.000 0.514 275 E N 0.629 120.472 120.200 -0.595 0.000 2.412 275 E HA 0.709 5.066 4.350 0.011 0.000 0.279 275 E C -2.037 174.525 176.600 -0.062 0.000 0.984 275 E CA -0.782 55.419 56.400 -0.331 0.000 0.788 275 E CB 2.020 31.627 29.700 -0.155 0.000 1.277 275 E HN 0.358 nan 8.360 nan 0.000 0.455 276 D N 0.264 120.727 120.400 0.104 0.000 2.599 276 D HA 0.381 5.027 4.640 0.011 0.000 0.252 276 D C -1.577 174.631 176.300 -0.152 0.000 1.232 276 D CA -0.555 53.423 54.000 -0.037 0.000 0.819 276 D CB 2.569 43.333 40.800 -0.059 0.000 1.401 276 D HN 0.286 nan 8.370 nan 0.000 0.429 277 V N 2.364 122.073 119.914 -0.341 0.000 2.472 277 V HA 0.531 4.658 4.120 0.011 0.000 0.290 277 V C -0.751 175.010 176.094 -0.554 0.000 1.037 277 V CA -0.199 61.932 62.300 -0.281 0.000 0.908 277 V CB 0.884 32.607 31.823 -0.166 0.000 0.985 277 V HN 0.441 nan 8.190 nan 0.000 0.454 278 Y N 1.128 121.391 120.300 -0.061 0.000 2.581 278 Y HA 0.408 4.964 4.550 0.010 0.000 0.345 278 Y C 0.952 176.791 175.900 -0.102 0.000 1.036 278 Y CA -1.028 57.020 58.100 -0.087 0.000 1.042 278 Y CB 1.603 39.994 38.460 -0.115 0.000 1.289 278 Y HN 0.520 nan 8.280 nan 0.000 0.471 279 D N 0.154 120.584 120.400 0.050 0.000 2.194 279 D HA 0.025 4.672 4.640 0.011 0.000 0.204 279 D C -0.159 176.103 176.300 -0.064 0.000 0.964 279 D CA 1.312 55.294 54.000 -0.031 0.000 0.846 279 D CB 0.409 41.166 40.800 -0.072 0.000 0.962 279 D HN 0.469 nan 8.370 nan 0.000 0.490 280 T N 0.096 114.598 114.554 -0.087 0.000 2.933 280 T HA 0.421 4.777 4.350 0.011 0.000 0.305 280 T C -0.673 173.859 174.700 -0.281 0.000 1.092 280 T CA -0.575 61.415 62.100 -0.184 0.000 1.008 280 T CB 3.141 71.860 68.868 -0.248 0.000 1.102 280 T HN -0.351 nan 8.240 nan 0.000 0.469 281 V N 3.507 123.189 119.914 -0.386 0.000 2.409 281 V HA 0.500 4.627 4.120 0.011 0.000 0.290 281 V C -0.850 174.763 176.094 -0.803 0.000 1.017 281 V CA -0.752 61.155 62.300 -0.654 0.000 0.841 281 V CB 1.424 32.811 31.823 -0.726 0.000 1.003 281 V HN 0.716 nan 8.190 nan 0.000 0.426 282 L N 5.988 126.788 121.223 -0.705 0.000 2.265 282 L HA 0.603 4.949 4.340 0.011 0.000 0.289 282 L C -0.847 175.717 176.870 -0.509 0.000 1.033 282 L CA -0.146 54.353 54.840 -0.567 0.000 0.814 282 L CB 0.903 42.730 42.059 -0.388 0.000 1.203 282 L HN 0.624 nan 8.230 nan 0.000 0.423 283 W N 5.536 126.697 121.300 -0.233 0.000 2.358 283 W HA 0.612 5.281 4.660 0.015 0.000 0.307 283 W C 0.289 176.668 176.519 -0.232 0.000 1.203 283 W CA -0.859 56.341 57.345 -0.242 0.000 1.279 283 W CB 1.137 30.405 29.460 -0.320 0.000 1.264 283 W HN 0.711 nan 8.180 nan 0.000 0.474 284 A N 5.020 127.865 122.820 0.041 0.000 3.253 284 A HA 0.321 4.647 4.320 0.011 0.000 0.290 284 A C 0.296 177.863 177.584 -0.028 0.000 0.950 284 A CA -0.471 51.543 52.037 -0.039 0.000 0.986 284 A CB -0.696 18.245 19.000 -0.099 0.000 1.104 284 A HN 0.812 nan 8.150 nan 0.000 0.481 285 I N -3.367 117.198 120.570 -0.007 0.000 3.976 285 I HA 0.628 4.805 4.170 0.011 0.000 0.337 285 I C 0.592 176.700 176.117 -0.016 0.000 1.359 285 I CA 0.186 61.479 61.300 -0.012 0.000 1.098 285 I CB 0.357 38.344 38.000 -0.021 0.000 1.027 285 I HN 0.497 nan 8.210 nan 0.000 0.394 286 G N 1.375 110.163 108.800 -0.020 0.000 2.355 286 G HA2 0.125 4.091 3.960 0.011 0.000 0.619 286 G HA3 0.125 4.091 3.960 0.011 0.000 0.619 286 G C -1.344 173.559 174.900 0.006 0.000 1.337 286 G CA -1.172 43.925 45.100 -0.005 0.000 0.993 286 G HN 0.285 nan 8.290 nan 0.000 0.599 287 R N -0.131 120.385 120.500 0.026 0.000 2.575 287 R HA 0.583 4.929 4.340 0.011 0.000 0.293 287 R C -0.432 175.903 176.300 0.059 0.000 0.983 287 R CA -0.967 55.162 56.100 0.048 0.000 0.887 287 R CB 2.603 32.938 30.300 0.058 0.000 1.184 287 R HN 0.539 nan 8.270 nan 0.000 0.445 288 K N 1.452 121.895 120.400 0.071 0.000 2.213 288 K HA 0.320 4.647 4.320 0.011 0.000 0.270 288 K C -0.025 176.625 176.600 0.082 0.000 1.002 288 K CA -0.467 55.864 56.287 0.072 0.000 0.868 288 K CB 1.485 34.028 32.500 0.071 0.000 1.093 288 K HN 0.811 nan 8.250 nan 0.000 0.454 289 G N 3.651 112.499 108.800 0.079 0.000 2.353 289 G HA2 0.067 4.034 3.960 0.011 0.000 0.239 289 G HA3 0.067 4.034 3.960 0.011 0.000 0.239 289 G C 0.196 175.146 174.900 0.083 0.000 1.295 289 G CA -0.394 44.756 45.100 0.084 0.000 0.884 289 G HN 0.682 nan 8.290 nan 0.000 0.537 290 L N 3.492 124.770 121.223 0.091 0.000 2.727 290 L HA 0.073 4.419 4.340 0.011 0.000 0.237 290 L C 1.972 178.890 176.870 0.081 0.000 1.370 290 L CA -0.563 54.330 54.840 0.089 0.000 1.248 290 L CB 0.025 42.145 42.059 0.102 0.000 1.556 290 L HN 0.591 nan 8.230 nan 0.000 0.420 291 V N -3.784 116.173 119.914 0.071 0.000 2.548 291 V HA -0.176 3.951 4.120 0.011 0.000 0.249 291 V C 1.826 177.953 176.094 0.056 0.000 1.055 291 V CA 1.654 63.993 62.300 0.065 0.000 1.065 291 V CB -0.244 31.609 31.823 0.051 0.000 0.681 291 V HN 0.502 nan 8.190 nan 0.000 0.462 292 D N 1.226 121.655 120.400 0.048 0.000 2.104 292 D HA -0.211 4.436 4.640 0.011 0.000 0.194 292 D C 1.786 178.106 176.300 0.034 0.000 0.994 292 D CA 1.863 55.884 54.000 0.035 0.000 0.830 292 D CB -0.283 40.535 40.800 0.030 0.000 0.959 292 D HN 0.469 nan 8.370 nan 0.000 0.452 293 D N -0.537 119.885 120.400 0.036 0.000 2.264 293 D HA -0.061 4.585 4.640 0.011 0.000 0.208 293 D C 2.032 178.344 176.300 0.021 0.000 0.966 293 D CA 0.228 54.241 54.000 0.020 0.000 0.864 293 D CB -0.084 40.727 40.800 0.018 0.000 0.933 293 D HN 0.339 nan 8.370 nan 0.000 0.499 294 L N 0.205 121.461 121.223 0.055 0.000 2.275 294 L HA -0.090 4.257 4.340 0.011 0.000 0.215 294 L C 0.105 177.072 176.870 0.162 0.000 1.119 294 L CA 0.246 55.148 54.840 0.102 0.000 0.790 294 L CB -0.354 41.816 42.059 0.184 0.000 0.919 294 L HN -0.033 nan 8.230 nan 0.000 0.443 295 N N -0.350 118.407 118.700 0.095 0.000 2.738 295 N HA -0.209 4.538 4.740 0.011 0.000 0.249 295 N C 0.763 176.324 175.510 0.085 0.000 1.047 295 N CA 0.444 53.541 53.050 0.079 0.000 0.707 295 N CB -1.626 36.903 38.487 0.070 0.000 0.937 295 N HN 0.260 nan 8.380 nan 0.000 0.545 296 L N -0.442 120.806 121.223 0.041 0.000 2.127 296 L HA -0.138 4.209 4.340 0.011 0.000 0.211 296 L C -0.476 176.308 176.870 -0.143 0.000 1.089 296 L CA 1.436 56.222 54.840 -0.090 0.000 0.757 296 L CB -1.009 41.001 42.059 -0.082 0.000 0.899 296 L HN 0.214 nan 8.230 nan 0.000 0.434 297 P HA -0.174 nan 4.420 nan 0.000 0.218 297 P C 0.844 178.098 177.300 -0.076 0.000 1.148 297 P CA 1.449 64.505 63.100 -0.073 0.000 0.822 297 P CB -0.204 31.472 31.700 -0.040 0.000 0.784 298 N N -0.965 117.704 118.700 -0.052 0.000 2.453 298 N HA -0.059 4.687 4.740 0.011 0.000 0.183 298 N C 1.373 176.836 175.510 -0.078 0.000 1.041 298 N CA 0.692 53.725 53.050 -0.028 0.000 0.900 298 N CB -0.135 38.374 38.487 0.037 0.000 0.961 298 N HN 0.135 nan 8.380 nan 0.000 0.443 299 A N -0.181 122.506 122.820 -0.222 0.000 2.343 299 A HA 0.442 4.768 4.320 0.011 0.000 0.223 299 A C 1.462 178.873 177.584 -0.289 0.000 1.214 299 A CA 0.463 52.278 52.037 -0.369 0.000 0.900 299 A CB 0.176 18.578 19.000 -0.996 0.000 0.942 299 A HN 0.213 nan 8.150 nan 0.000 0.507 300 G N -0.658 108.015 108.800 -0.213 0.000 2.143 300 G HA2 -0.189 3.778 3.960 0.011 0.000 0.248 300 G HA3 -0.189 3.778 3.960 0.011 0.000 0.248 300 G C 0.119 174.913 174.900 -0.177 0.000 0.991 300 G CA 0.187 45.193 45.100 -0.157 0.000 0.689 300 G HN 0.835 nan 8.290 nan 0.000 0.522 301 V N 1.637 121.410 119.914 -0.236 0.000 2.455 301 V HA 0.404 4.530 4.120 0.011 0.000 0.273 301 V C 1.148 177.158 176.094 -0.140 0.000 1.045 301 V CA 0.260 62.432 62.300 -0.213 0.000 0.976 301 V CB 1.207 32.856 31.823 -0.290 0.000 0.993 301 V HN 0.341 nan 8.190 nan 0.000 0.475 302 T N 5.681 120.167 114.554 -0.113 0.000 2.870 302 T HA 0.387 4.743 4.350 0.011 0.000 0.300 302 T C 0.139 174.795 174.700 -0.074 0.000 0.989 302 T CA -0.168 61.880 62.100 -0.087 0.000 1.139 302 T CB 0.920 69.738 68.868 -0.083 0.000 0.920 302 T HN 0.676 nan 8.240 nan 0.000 0.537 303 V N 1.699 121.576 119.914 -0.062 0.000 3.177 303 V HA 0.705 4.831 4.120 0.011 0.000 0.319 303 V C -0.438 175.618 176.094 -0.064 0.000 1.125 303 V CA -1.202 61.071 62.300 -0.045 0.000 1.029 303 V CB 1.861 33.670 31.823 -0.024 0.000 1.119 303 V HN 0.806 nan 8.190 nan 0.000 0.452 304 Q N 0.582 120.347 119.800 -0.059 0.000 2.786 304 Q HA 0.375 4.721 4.340 0.011 0.000 0.240 304 Q C -1.204 174.776 176.000 -0.034 0.000 0.928 304 Q CA -0.616 55.124 55.803 -0.105 0.000 0.721 304 Q CB 0.822 29.407 28.738 -0.254 0.000 1.318 304 Q HN 0.858 nan 8.270 nan 0.000 0.474 305 K N 2.909 123.299 120.400 -0.015 0.000 5.839 305 K HA -0.270 4.056 4.320 0.011 0.000 0.640 305 K C 0.203 176.835 176.600 0.054 0.000 2.290 305 K CA 1.124 57.423 56.287 0.020 0.000 1.667 305 K CB -0.223 32.295 32.500 0.030 0.000 1.869 305 K HN 1.065 nan 8.250 nan 0.000 0.270 306 D N -0.244 120.186 120.400 0.050 0.000 3.234 306 D HA -0.306 4.341 4.640 0.011 0.000 0.184 306 D C -0.337 176.012 176.300 0.081 0.000 1.298 306 D CA 1.858 55.896 54.000 0.063 0.000 0.858 306 D CB -0.060 40.779 40.800 0.064 0.000 0.876 306 D HN 0.483 nan 8.370 nan 0.000 0.388 307 K N -0.222 120.237 120.400 0.098 0.000 2.350 307 K HA 0.673 5.000 4.320 0.011 0.000 0.241 307 K C 0.122 176.779 176.600 0.096 0.000 0.994 307 K CA -0.990 55.373 56.287 0.126 0.000 0.839 307 K CB 1.791 34.430 32.500 0.231 0.000 1.244 307 K HN 0.075 nan 8.250 nan 0.000 0.443 308 I N 3.691 124.321 120.570 0.099 0.000 2.382 308 I HA 0.209 4.385 4.170 0.011 0.000 0.285 308 I C -2.173 173.991 176.117 0.078 0.000 1.007 308 I CA -2.196 59.140 61.300 0.060 0.000 1.142 308 I CB 2.006 40.036 38.000 0.050 0.000 1.289 308 I HN 0.144 nan 8.210 nan 0.000 0.453 309 P HA 0.142 nan 4.420 nan 0.000 0.276 309 P C -0.653 176.657 177.300 0.016 0.000 1.235 309 P CA -0.004 63.117 63.100 0.036 0.000 0.772 309 P CB 1.437 33.102 31.700 -0.060 0.000 0.871 310 V N 0.351 120.284 119.914 0.032 0.000 3.102 310 V HA 0.606 4.732 4.120 0.011 0.000 0.312 310 V C -0.200 175.906 176.094 0.020 0.000 1.135 310 V CA -1.156 61.155 62.300 0.018 0.000 1.022 310 V CB 1.872 33.723 31.823 0.047 0.000 1.056 310 V HN 0.505 nan 8.190 nan 0.000 0.436 311 D N 1.077 121.487 120.400 0.017 0.000 2.447 311 D HA 0.214 4.861 4.640 0.011 0.000 0.265 311 D C 1.412 177.751 176.300 0.065 0.000 1.250 311 D CA 0.262 54.280 54.000 0.029 0.000 1.046 311 D CB 0.608 41.417 40.800 0.015 0.000 1.095 311 D HN 0.936 nan 8.370 nan 0.000 0.555 312 S N -1.729 114.014 115.700 0.071 0.000 2.537 312 S HA -0.184 4.293 4.470 0.011 0.000 0.240 312 S C 1.077 175.753 174.600 0.126 0.000 0.981 312 S CA 0.728 58.990 58.200 0.103 0.000 0.948 312 S CB -0.561 62.689 63.200 0.083 0.000 0.759 312 S HN 0.549 nan 8.310 nan 0.000 0.531 313 Q N -0.152 119.722 119.800 0.124 0.000 2.198 313 Q HA 0.243 4.590 4.340 0.011 0.000 0.209 313 Q C -0.476 175.669 176.000 0.242 0.000 0.848 313 Q CA -0.058 55.841 55.803 0.161 0.000 0.974 313 Q CB 0.331 29.163 28.738 0.156 0.000 1.115 313 Q HN 0.509 nan 8.270 nan 0.000 0.494 314 E N -0.917 119.408 120.200 0.208 0.000 3.286 314 E HA -0.206 4.150 4.350 0.011 0.000 0.292 314 E C -0.535 176.200 176.600 0.225 0.000 0.928 314 E CA 0.788 57.328 56.400 0.234 0.000 0.982 314 E CB -1.224 28.637 29.700 0.269 0.000 1.500 314 E HN 0.492 nan 8.360 nan 0.000 0.441 315 A N 0.733 123.588 122.820 0.058 0.000 2.363 315 A HA 0.543 4.870 4.320 0.011 0.000 0.270 315 A C 1.089 178.558 177.584 -0.190 0.000 1.121 315 A CA 0.189 52.029 52.037 -0.329 0.000 0.800 315 A CB 0.375 19.118 19.000 -0.429 0.000 1.052 315 A HN 0.305 nan 8.150 nan 0.000 0.493 316 T N 0.242 114.659 114.554 -0.228 0.000 2.773 316 T HA 0.040 4.396 4.350 0.011 0.000 0.337 316 T C 1.212 175.818 174.700 -0.156 0.000 1.086 316 T CA 0.227 62.237 62.100 -0.149 0.000 0.998 316 T CB 0.076 68.857 68.868 -0.145 0.000 1.281 316 T HN 0.740 nan 8.240 nan 0.000 0.525 317 N N -0.434 118.189 118.700 -0.129 0.000 2.515 317 N HA -0.025 4.721 4.740 0.011 0.000 0.185 317 N C 0.007 175.443 175.510 -0.124 0.000 1.109 317 N CA 0.100 53.082 53.050 -0.113 0.000 0.903 317 N CB -0.402 38.028 38.487 -0.095 0.000 0.969 317 N HN 0.385 nan 8.380 nan 0.000 0.450 318 V N 1.213 121.032 119.914 -0.159 0.000 2.394 318 V HA 0.423 4.549 4.120 0.011 0.000 0.282 318 V C 1.419 177.403 176.094 -0.184 0.000 1.031 318 V CA -0.537 61.669 62.300 -0.157 0.000 0.881 318 V CB 1.057 32.767 31.823 -0.188 0.000 0.982 318 V HN 0.245 nan 8.190 nan 0.000 0.451 319 A N 4.508 127.250 122.820 -0.130 0.000 1.948 319 A HA -0.168 4.159 4.320 0.011 0.000 0.220 319 A C 1.680 179.176 177.584 -0.146 0.000 1.177 319 A CA 2.183 54.145 52.037 -0.125 0.000 0.636 319 A CB -0.388 18.591 19.000 -0.035 0.000 0.815 319 A HN 0.940 nan 8.150 nan 0.000 0.449 320 N N -0.775 117.880 118.700 -0.075 0.000 2.235 320 N HA 0.114 4.861 4.740 0.011 0.000 0.209 320 N C -0.378 175.192 175.510 0.100 0.000 1.122 320 N CA -0.027 53.055 53.050 0.052 0.000 0.845 320 N CB 0.220 38.729 38.487 0.037 0.000 1.004 320 N HN 0.284 nan 8.380 nan 0.000 0.499 321 I N 1.511 122.028 120.570 -0.088 0.000 2.389 321 I HA 0.380 4.556 4.170 0.011 0.000 0.288 321 I C -0.747 175.276 176.117 -0.156 0.000 0.999 321 I CA -0.958 60.353 61.300 0.018 0.000 1.129 321 I CB 0.468 38.412 38.000 -0.094 0.000 1.288 321 I HN -0.130 nan 8.210 nan 0.000 0.444 322 Y N 3.574 123.934 120.300 0.100 0.000 2.587 322 Y HA 0.819 5.375 4.550 0.011 0.000 0.337 322 Y C 0.335 176.295 175.900 0.101 0.000 1.065 322 Y CA -0.944 57.205 58.100 0.083 0.000 1.126 322 Y CB 2.072 40.580 38.460 0.080 0.000 1.279 322 Y HN 0.651 nan 8.280 nan 0.000 0.489 323 A N 0.856 123.821 122.820 0.241 0.000 2.515 323 A HA 0.857 5.183 4.320 0.011 0.000 0.298 323 A C -1.810 175.880 177.584 0.176 0.000 1.059 323 A CA -0.738 51.409 52.037 0.183 0.000 0.698 323 A CB 1.865 20.940 19.000 0.125 0.000 1.289 323 A HN 0.670 nan 8.150 nan 0.000 0.404 324 V N 0.492 120.499 119.914 0.156 0.000 3.204 324 V HA 0.795 4.921 4.120 0.011 0.000 0.298 324 V C 0.414 176.588 176.094 0.132 0.000 1.328 324 V CA 1.228 63.620 62.300 0.152 0.000 1.035 324 V CB 1.746 33.658 31.823 0.148 0.000 1.095 324 V HN 2.977 nan 8.190 nan 0.000 0.442 325 G N 4.252 113.136 108.800 0.139 0.000 2.584 325 G HA2 -0.185 3.782 3.960 0.011 0.000 0.229 325 G HA3 -0.185 3.782 3.960 0.011 0.000 0.229 325 G C 0.153 175.115 174.900 0.102 0.000 1.320 325 G CA 0.544 45.717 45.100 0.121 0.000 0.891 325 G HN 0.926 nan 8.290 nan 0.000 0.573 326 D N -0.591 119.866 120.400 0.095 0.000 2.190 326 D HA -0.089 4.557 4.640 0.011 0.000 0.200 326 D C 2.392 178.733 176.300 0.069 0.000 0.992 326 D CA 1.432 55.480 54.000 0.080 0.000 0.854 326 D CB -0.095 40.760 40.800 0.092 0.000 0.936 326 D HN 0.419 nan 8.370 nan 0.000 0.462 327 I N 0.542 121.162 120.570 0.083 0.000 2.567 327 I HA -0.091 4.086 4.170 0.011 0.000 0.257 327 I C 0.652 176.817 176.117 0.079 0.000 1.184 327 I CA 0.398 61.749 61.300 0.085 0.000 1.451 327 I CB -0.035 38.024 38.000 0.098 0.000 1.089 327 I HN -0.101 nan 8.210 nan 0.000 0.441 328 I N -0.301 120.307 120.570 0.065 0.000 2.696 328 I HA -0.091 4.085 4.170 0.011 0.000 0.284 328 I C -0.090 176.048 176.117 0.035 0.000 1.129 328 I CA -0.273 61.060 61.300 0.056 0.000 1.410 328 I CB 0.155 38.171 38.000 0.027 0.000 1.399 328 I HN -0.014 nan 8.210 nan 0.000 0.579 329 Y N 4.257 124.535 120.300 -0.037 0.000 2.465 329 Y HA 0.352 4.908 4.550 0.011 0.000 0.331 329 Y C 1.089 176.942 175.900 -0.078 0.000 1.102 329 Y CA 0.471 58.545 58.100 -0.044 0.000 1.358 329 Y CB 0.600 39.038 38.460 -0.037 0.000 1.213 329 Y HN 0.775 nan 8.280 nan 0.000 0.525 330 G N 3.615 111.847 108.800 -0.947 0.000 2.143 330 G HA2 -0.214 3.752 3.960 0.011 0.000 0.248 330 G HA3 -0.214 3.752 3.960 0.011 0.000 0.248 330 G C -0.190 174.476 174.900 -0.390 0.000 0.991 330 G CA 0.005 44.639 45.100 -0.777 0.000 0.689 330 G HN 0.457 nan 8.290 nan 0.000 0.522 331 K N -0.155 120.050 120.400 -0.325 0.000 2.340 331 K HA 0.599 4.926 4.320 0.011 0.000 0.244 331 K C -2.604 173.919 176.600 -0.128 0.000 0.973 331 K CA -2.192 53.924 56.287 -0.284 0.000 0.828 331 K CB 1.262 33.442 32.500 -0.533 0.000 1.226 331 K HN -0.036 nan 8.250 nan 0.000 0.437 332 P HA 0.078 nan 4.420 nan 0.000 0.264 332 P C -0.805 176.526 177.300 0.052 0.000 1.193 332 P CA 0.077 63.184 63.100 0.012 0.000 0.763 332 P CB 0.327 32.053 31.700 0.044 0.000 0.810 333 E N 3.128 123.364 120.200 0.060 0.000 1.964 333 E HA 0.280 4.637 4.350 0.011 0.000 0.264 333 E C -0.391 176.281 176.600 0.119 0.000 1.120 333 E CA -0.114 56.342 56.400 0.094 0.000 1.061 333 E CB -0.088 29.677 29.700 0.108 0.000 1.190 333 E HN 0.368 nan 8.360 nan 0.000 0.459 334 L N 0.222 121.503 121.223 0.097 0.000 2.393 334 L HA 0.291 4.637 4.340 0.011 0.000 0.260 334 L C 1.299 178.214 176.870 0.074 0.000 1.002 334 L CA -0.656 54.232 54.840 0.080 0.000 0.818 334 L CB 2.055 44.141 42.059 0.045 0.000 1.369 334 L HN 0.165 nan 8.230 nan 0.000 0.412 335 T N 0.859 115.451 114.554 0.063 0.000 2.674 335 T HA -0.055 4.301 4.350 0.011 0.000 0.265 335 T C -1.160 173.561 174.700 0.035 0.000 1.039 335 T CA 1.766 63.895 62.100 0.049 0.000 1.150 335 T CB -0.539 68.352 68.868 0.038 0.000 0.864 335 T HN 0.482 nan 8.240 nan 0.000 0.427 336 P HA 0.036 nan 4.420 nan 0.000 0.220 336 P C 1.549 178.851 177.300 0.004 0.000 1.148 336 P CA 0.513 63.618 63.100 0.009 0.000 0.803 336 P CB -0.224 31.477 31.700 0.002 0.000 0.782 337 V N 0.689 120.616 119.914 0.023 0.000 2.270 337 V HA -0.244 3.883 4.120 0.011 0.000 0.245 337 V C 2.612 178.736 176.094 0.050 0.000 1.043 337 V CA 2.269 64.588 62.300 0.032 0.000 1.014 337 V CB -1.757 30.129 31.823 0.104 0.000 0.645 337 V HN 0.104 nan 8.190 nan 0.000 0.447 338 A N -0.104 122.760 122.820 0.074 0.000 1.892 338 A HA -0.195 4.132 4.320 0.011 0.000 0.218 338 A C 2.403 180.015 177.584 0.047 0.000 1.188 338 A CA 2.390 54.474 52.037 0.078 0.000 0.631 338 A CB -0.816 18.230 19.000 0.077 0.000 0.822 338 A HN 0.336 nan 8.150 nan 0.000 0.447 339 V N -0.515 119.414 119.914 0.026 0.000 2.261 339 V HA -0.222 3.905 4.120 0.011 0.000 0.246 339 V C 2.487 178.579 176.094 -0.003 0.000 1.047 339 V CA 1.981 64.288 62.300 0.011 0.000 1.015 339 V CB -0.803 31.022 31.823 0.003 0.000 0.642 339 V HN 0.564 nan 8.190 nan 0.000 0.446 340 L N 0.691 121.901 121.223 -0.021 0.000 2.056 340 L HA -0.042 4.305 4.340 0.011 0.000 0.207 340 L C 2.444 179.283 176.870 -0.052 0.000 1.078 340 L CA 2.267 57.080 54.840 -0.045 0.000 0.749 340 L CB -1.011 41.006 42.059 -0.070 0.000 0.901 340 L HN 0.235 nan 8.230 nan 0.000 0.433 341 A N -0.683 122.108 122.820 -0.048 0.000 1.902 341 A HA -0.079 4.247 4.320 0.011 0.000 0.217 341 A C 2.342 179.939 177.584 0.022 0.000 1.181 341 A CA 1.577 53.601 52.037 -0.020 0.000 0.623 341 A CB -1.528 17.507 19.000 0.059 0.000 0.818 341 A HN 0.510 nan 8.150 nan 0.000 0.443 342 G N -0.771 108.048 108.800 0.031 0.000 2.421 342 G HA2 -0.252 3.715 3.960 0.011 0.000 0.216 342 G HA3 -0.252 3.715 3.960 0.011 0.000 0.216 342 G C 1.765 176.674 174.900 0.015 0.000 1.171 342 G CA 1.020 46.140 45.100 0.034 0.000 0.775 342 G HN 0.539 nan 8.290 nan 0.000 0.543 343 R N -0.142 120.360 120.500 0.004 0.000 2.073 343 R HA 0.050 4.396 4.340 0.011 0.000 0.234 343 R C 2.649 178.945 176.300 -0.007 0.000 1.134 343 R CA 1.165 57.263 56.100 -0.002 0.000 0.952 343 R CB -0.384 29.910 30.300 -0.010 0.000 0.850 343 R HN 0.387 nan 8.270 nan 0.000 0.433 344 L N 0.749 121.962 121.223 -0.018 0.000 2.083 344 L HA -0.203 4.143 4.340 0.011 0.000 0.209 344 L C 2.496 179.351 176.870 -0.025 0.000 1.083 344 L CA 0.544 55.370 54.840 -0.023 0.000 0.752 344 L CB -0.512 41.525 42.059 -0.037 0.000 0.899 344 L HN 0.278 nan 8.230 nan 0.000 0.433 345 L N 0.520 121.730 121.223 -0.022 0.000 2.012 345 L HA -0.196 4.150 4.340 0.011 0.000 0.210 345 L C 2.631 179.449 176.870 -0.087 0.000 1.073 345 L CA 2.183 56.987 54.840 -0.060 0.000 0.748 345 L CB -0.819 41.217 42.059 -0.038 0.000 0.891 345 L HN 0.152 nan 8.230 nan 0.000 0.431 346 A N -0.762 122.047 122.820 -0.018 0.000 1.933 346 A HA -0.215 4.111 4.320 0.011 0.000 0.218 346 A C 2.454 180.075 177.584 0.061 0.000 1.175 346 A CA 1.733 53.806 52.037 0.059 0.000 0.628 346 A CB -0.541 18.506 19.000 0.079 0.000 0.814 346 A HN 0.492 nan 8.150 nan 0.000 0.444 347 R N -0.645 119.863 120.500 0.015 0.000 2.092 347 R HA -0.025 4.322 4.340 0.011 0.000 0.231 347 R C 2.420 178.703 176.300 -0.028 0.000 1.119 347 R CA 1.429 57.533 56.100 0.008 0.000 0.970 347 R CB -0.186 30.114 30.300 -0.001 0.000 0.864 347 R HN 0.514 nan 8.270 nan 0.000 0.440 348 R N -0.035 120.427 120.500 -0.064 0.000 2.092 348 R HA -0.062 4.285 4.340 0.011 0.000 0.231 348 R C 2.153 178.349 176.300 -0.173 0.000 1.119 348 R CA 1.065 57.111 56.100 -0.090 0.000 0.970 348 R CB -0.230 30.024 30.300 -0.076 0.000 0.864 348 R HN 0.222 nan 8.270 nan 0.000 0.440 349 L N -1.292 119.759 121.223 -0.288 0.000 2.131 349 L HA -0.098 4.249 4.340 0.011 0.000 0.206 349 L C 1.249 177.663 176.870 -0.760 0.000 1.087 349 L CA 1.359 55.835 54.840 -0.607 0.000 0.767 349 L CB -0.011 41.544 42.059 -0.840 0.000 0.917 349 L HN 0.195 nan 8.230 nan 0.000 0.441 350 Y N -2.549 117.724 120.300 -0.045 0.000 2.437 350 Y HA 0.272 4.829 4.550 0.011 0.000 0.266 350 Y C 1.915 177.804 175.900 -0.018 0.000 1.077 350 Y CA 0.090 58.175 58.100 -0.026 0.000 1.235 350 Y CB 0.542 38.986 38.460 -0.026 0.000 1.303 350 Y HN -0.050 nan 8.280 nan 0.000 0.536 351 G N -0.618 108.233 108.800 0.085 0.000 3.393 351 G HA2 0.373 4.339 3.960 0.011 0.000 0.255 351 G HA3 0.373 4.339 3.960 0.011 0.000 0.255 351 G C 1.295 176.206 174.900 0.018 0.000 1.097 351 G CA 0.150 45.280 45.100 0.051 0.000 0.780 351 G HN 0.428 nan 8.290 nan 0.000 0.540 352 G N 0.063 108.864 108.800 0.001 0.000 2.187 352 G HA2 -0.279 3.687 3.960 0.011 0.000 0.261 352 G HA3 -0.279 3.687 3.960 0.011 0.000 0.261 352 G C 0.612 175.507 174.900 -0.010 0.000 1.000 352 G CA 0.770 45.865 45.100 -0.008 0.000 0.718 352 G HN 0.996 nan 8.290 nan 0.000 0.519 353 S N -1.001 114.691 115.700 -0.013 0.000 2.617 353 S HA 0.627 5.104 4.470 0.011 0.000 0.269 353 S C 1.654 176.246 174.600 -0.013 0.000 1.292 353 S CA 0.970 59.163 58.200 -0.011 0.000 1.010 353 S CB 1.036 64.229 63.200 -0.011 0.000 0.944 353 S HN 1.081 nan 8.310 nan 0.000 0.536 354 T N 0.277 114.827 114.554 -0.007 0.000 3.003 354 T HA 0.255 4.612 4.350 0.011 0.000 0.261 354 T C 0.571 175.272 174.700 0.001 0.000 1.003 354 T CA -0.242 61.857 62.100 -0.001 0.000 0.917 354 T CB -0.202 68.669 68.868 0.004 0.000 1.084 354 T HN 0.652 nan 8.240 nan 0.000 0.522 355 Q N 1.961 121.758 119.800 -0.005 0.000 2.247 355 Q HA 0.130 4.477 4.340 0.011 0.000 0.288 355 Q C -0.462 175.534 176.000 -0.007 0.000 1.079 355 Q CA 0.168 55.965 55.803 -0.009 0.000 0.932 355 Q CB 0.453 29.180 28.738 -0.017 0.000 1.133 355 Q HN 0.451 nan 8.270 nan 0.000 0.377 356 R N 2.810 123.309 120.500 -0.001 0.000 2.536 356 R HA 0.283 4.630 4.340 0.011 0.000 0.279 356 R C -0.167 176.113 176.300 -0.034 0.000 1.001 356 R CA -0.876 55.228 56.100 0.008 0.000 1.027 356 R CB 0.754 31.077 30.300 0.038 0.000 1.096 356 R HN 0.584 nan 8.270 nan 0.000 0.502 357 M N 1.944 121.503 119.600 -0.068 0.000 2.248 357 M HA -0.038 4.449 4.480 0.011 0.000 0.345 357 M C -0.561 175.588 176.300 -0.252 0.000 1.243 357 M CA 0.225 55.377 55.300 -0.246 0.000 1.090 357 M CB 0.292 32.610 32.600 -0.470 0.000 1.683 357 M HN 0.339 nan 8.290 nan 0.000 0.450 358 D N 3.784 124.027 120.400 -0.262 0.000 2.373 358 D HA 0.128 4.775 4.640 0.011 0.000 0.227 358 D C -0.751 175.422 176.300 -0.210 0.000 1.091 358 D CA 0.118 54.031 54.000 -0.145 0.000 0.840 358 D CB 0.128 40.883 40.800 -0.074 0.000 1.060 358 D HN 0.659 nan 8.370 nan 0.000 0.502 359 Y N 2.034 122.335 120.300 0.002 0.000 2.468 359 Y HA 0.193 4.750 4.550 0.011 0.000 0.268 359 Y C 0.819 176.712 175.900 -0.011 0.000 1.177 359 Y CA -0.239 57.858 58.100 -0.005 0.000 1.265 359 Y CB 0.460 38.917 38.460 -0.004 0.000 1.103 359 Y HN 0.025 nan 8.280 nan 0.000 0.522 360 K N 0.912 121.378 120.400 0.110 0.000 2.174 360 K HA 0.085 4.411 4.320 0.011 0.000 0.275 360 K C -0.446 176.176 176.600 0.038 0.000 1.015 360 K CA -0.303 56.026 56.287 0.070 0.000 0.933 360 K CB 0.534 33.071 32.500 0.061 0.000 1.025 360 K HN 0.061 nan 8.250 nan 0.000 0.463 361 D N 0.612 121.030 120.400 0.029 0.000 2.699 361 D HA -0.142 4.505 4.640 0.011 0.000 0.239 361 D C -0.862 175.432 176.300 -0.011 0.000 1.136 361 D CA 0.596 54.602 54.000 0.010 0.000 0.668 361 D CB -1.149 39.661 40.800 0.017 0.000 1.060 361 D HN 0.097 nan 8.370 nan 0.000 0.429 362 V N 0.379 120.287 119.914 -0.010 0.000 2.455 362 V HA 0.489 4.616 4.120 0.011 0.000 0.273 362 V C 1.175 177.240 176.094 -0.048 0.000 1.045 362 V CA -0.232 62.055 62.300 -0.021 0.000 0.976 362 V CB 1.388 33.214 31.823 0.005 0.000 0.993 362 V HN 0.420 nan 8.190 nan 0.000 0.475 363 A N 4.517 127.304 122.820 -0.056 0.000 2.386 363 A HA 0.646 4.972 4.320 0.011 0.000 0.248 363 A C 0.301 177.835 177.584 -0.083 0.000 1.082 363 A CA 0.088 52.077 52.037 -0.080 0.000 0.789 363 A CB 0.818 19.773 19.000 -0.075 0.000 1.025 363 A HN 0.798 nan 8.150 nan 0.000 0.490 364 T N -0.270 114.216 114.554 -0.114 0.000 2.868 364 T HA 0.667 5.023 4.350 0.011 0.000 0.306 364 T C -0.927 173.653 174.700 -0.200 0.000 1.224 364 T CA -0.269 61.756 62.100 -0.125 0.000 1.012 364 T CB 1.526 70.337 68.868 -0.094 0.000 1.221 364 T HN 0.727 nan 8.240 nan 0.000 0.499 365 T N 2.040 116.425 114.554 -0.281 0.000 2.881 365 T HA 0.553 4.909 4.350 0.011 0.000 0.290 365 T C -0.919 173.417 174.700 -0.608 0.000 1.000 365 T CA -0.462 61.331 62.100 -0.513 0.000 0.978 365 T CB 1.494 69.922 68.868 -0.734 0.000 0.997 365 T HN 0.468 nan 8.240 nan 0.000 0.443 366 V N 3.891 123.511 119.914 -0.490 0.000 2.350 366 V HA 0.341 4.467 4.120 0.011 0.000 0.276 366 V C -0.382 175.526 176.094 -0.310 0.000 1.028 366 V CA -0.542 61.589 62.300 -0.281 0.000 0.860 366 V CB 0.265 32.003 31.823 -0.142 0.000 0.990 366 V HN 0.886 nan 8.190 nan 0.000 0.453 367 F N 3.424 123.344 119.950 -0.049 0.000 2.733 367 F HA 0.170 4.703 4.527 0.010 0.000 0.344 367 F C 1.617 177.252 175.800 -0.276 0.000 1.179 367 F CA -0.490 57.361 58.000 -0.249 0.000 1.316 367 F CB -0.344 38.417 39.000 -0.397 0.000 1.577 367 F HN 0.555 nan 8.300 nan 0.000 0.591 368 T N -2.270 112.319 114.554 0.058 0.000 2.766 368 T HA 0.087 4.443 4.350 0.011 0.000 0.295 368 T C -1.519 173.329 174.700 0.247 0.000 1.024 368 T CA -1.451 60.729 62.100 0.134 0.000 1.018 368 T CB 0.736 69.673 68.868 0.114 0.000 1.002 368 T HN -0.015 nan 8.240 nan 0.000 0.532 369 P HA -0.005 nan 4.420 nan 0.000 0.215 369 P C 0.280 177.758 177.300 0.297 0.000 1.157 369 P CA 0.583 63.865 63.100 0.304 0.000 0.874 369 P CB 0.001 31.817 31.700 0.194 0.000 0.790 370 L N 0.293 121.655 121.223 0.230 0.000 2.257 370 L HA 0.206 4.553 4.340 0.011 0.000 0.290 370 L C 0.133 177.139 176.870 0.227 0.000 1.044 370 L CA -0.459 54.525 54.840 0.240 0.000 0.810 370 L CB 0.183 42.362 42.059 0.200 0.000 1.193 370 L HN -0.101 nan 8.230 nan 0.000 0.425 371 E N 3.324 123.686 120.200 0.270 0.000 2.373 371 E HA 0.141 4.498 4.350 0.011 0.000 0.263 371 E C -1.500 175.252 176.600 0.253 0.000 1.073 371 E CA -0.193 56.335 56.400 0.213 0.000 0.894 371 E CB 0.989 30.817 29.700 0.214 0.000 1.008 371 E HN 0.444 nan 8.360 nan 0.000 0.420 372 Y N 0.940 121.250 120.300 0.016 0.000 2.338 372 Y HA 0.557 5.113 4.550 0.010 0.000 0.333 372 Y C -1.353 174.569 175.900 0.038 0.000 0.968 372 Y CA -1.262 56.877 58.100 0.064 0.000 1.123 372 Y CB 0.954 39.426 38.460 0.020 0.000 1.165 372 Y HN 0.524 nan 8.280 nan 0.000 0.452 373 A N 4.539 127.328 122.820 -0.052 0.000 2.413 373 A HA 0.919 5.246 4.320 0.011 0.000 0.307 373 A C -1.037 176.373 177.584 -0.291 0.000 1.087 373 A CA -0.100 51.773 52.037 -0.273 0.000 0.750 373 A CB 0.551 19.493 19.000 -0.097 0.000 1.296 373 A HN 1.295 nan 8.150 nan 0.000 0.423 374 C N -0.547 118.552 119.300 -0.335 0.000 3.288 374 C HA 0.912 5.379 4.460 0.011 0.000 0.318 374 C C -0.961 173.879 174.990 -0.251 0.000 1.356 374 C CA -0.776 58.054 59.018 -0.313 0.000 1.359 374 C CB 0.828 28.361 27.740 -0.345 0.000 1.688 374 C HN 1.656 nan 8.230 nan 0.000 0.467 375 V N 1.837 121.584 119.914 -0.279 0.000 2.969 375 V HA 0.849 4.976 4.120 0.011 0.000 0.304 375 V C 0.428 176.438 176.094 -0.139 0.000 1.192 375 V CA 1.880 64.078 62.300 -0.169 0.000 0.962 375 V CB 1.522 33.270 31.823 -0.125 0.000 1.045 375 V HN 2.990 nan 8.190 nan 0.000 0.428 376 G N 4.823 113.588 108.800 -0.058 0.000 2.542 376 G HA2 -0.147 3.819 3.960 0.011 0.000 0.235 376 G HA3 -0.147 3.819 3.960 0.011 0.000 0.235 376 G C -0.642 174.301 174.900 0.071 0.000 1.286 376 G CA -0.171 44.943 45.100 0.022 0.000 0.904 376 G HN 1.238 nan 8.290 nan 0.000 0.577 377 L N 1.320 122.639 121.223 0.160 0.000 2.397 377 L HA 0.476 4.823 4.340 0.011 0.000 0.271 377 L C 1.632 178.702 176.870 0.333 0.000 1.148 377 L CA -0.012 54.942 54.840 0.190 0.000 0.825 377 L CB 1.238 43.400 42.059 0.172 0.000 1.117 377 L HN 0.974 nan 8.230 nan 0.000 0.456 378 S N 0.478 116.337 115.700 0.266 0.000 2.584 378 S HA -0.013 4.464 4.470 0.011 0.000 0.270 378 S C 0.917 175.602 174.600 0.142 0.000 1.346 378 S CA -0.380 57.955 58.200 0.225 0.000 1.018 378 S CB 1.187 64.474 63.200 0.145 0.000 0.899 378 S HN 0.788 nan 8.310 nan 0.000 0.542 379 E N 1.321 121.552 120.200 0.051 0.000 2.058 379 E HA -0.264 4.092 4.350 0.011 0.000 0.194 379 E C 2.031 178.664 176.600 0.055 0.000 0.997 379 E CA 1.675 58.111 56.400 0.060 0.000 0.801 379 E CB -0.228 29.478 29.700 0.010 0.000 0.746 379 E HN 0.877 nan 8.360 nan 0.000 0.450 380 E N 0.507 120.728 120.200 0.034 0.000 2.110 380 E HA -0.239 4.118 4.350 0.011 0.000 0.193 380 E C 1.421 178.030 176.600 0.015 0.000 0.988 380 E CA 1.422 57.836 56.400 0.024 0.000 0.804 380 E CB -0.336 29.375 29.700 0.019 0.000 0.745 380 E HN 0.299 nan 8.360 nan 0.000 0.458 381 D N 1.507 121.919 120.400 0.021 0.000 2.144 381 D HA 0.000 4.647 4.640 0.011 0.000 0.200 381 D C 1.993 178.266 176.300 -0.046 0.000 0.978 381 D CA 1.826 55.817 54.000 -0.016 0.000 0.833 381 D CB -0.278 40.519 40.800 -0.005 0.000 0.961 381 D HN 0.336 nan 8.370 nan 0.000 0.470 382 A N 0.460 123.297 122.820 0.028 0.000 1.902 382 A HA -0.122 4.204 4.320 0.011 0.000 0.217 382 A C 2.493 180.131 177.584 0.090 0.000 1.181 382 A CA 1.128 53.212 52.037 0.079 0.000 0.623 382 A CB -0.696 18.426 19.000 0.203 0.000 0.818 382 A HN 0.139 nan 8.150 nan 0.000 0.443 383 V N 0.133 120.088 119.914 0.068 0.000 2.307 383 V HA -0.257 3.869 4.120 0.011 0.000 0.245 383 V C 2.528 178.624 176.094 0.003 0.000 1.045 383 V CA 2.365 64.698 62.300 0.056 0.000 1.024 383 V CB -0.629 31.218 31.823 0.041 0.000 0.651 383 V HN 0.666 nan 8.190 nan 0.000 0.449 384 K N -0.321 120.057 120.400 -0.037 0.000 2.063 384 K HA -0.278 4.048 4.320 0.011 0.000 0.208 384 K C 2.310 178.825 176.600 -0.141 0.000 1.048 384 K CA 2.059 58.304 56.287 -0.071 0.000 0.928 384 K CB -0.112 32.347 32.500 -0.070 0.000 0.713 384 K HN 0.497 nan 8.250 nan 0.000 0.442 385 Q N -1.171 118.469 119.800 -0.268 0.000 2.083 385 Q HA -0.100 4.246 4.340 0.011 0.000 0.198 385 Q C 1.052 176.716 176.000 -0.561 0.000 0.969 385 Q CA 1.566 57.043 55.803 -0.543 0.000 0.838 385 Q CB 0.177 28.370 28.738 -0.909 0.000 0.900 385 Q HN 0.283 nan 8.270 nan 0.000 0.436 386 F N -1.180 118.725 119.950 -0.075 0.000 2.724 386 F HA 0.396 4.929 4.527 0.011 0.000 0.306 386 F C 0.613 176.415 175.800 0.004 0.000 1.100 386 F CA 0.505 58.480 58.000 -0.042 0.000 1.255 386 F CB 1.198 40.159 39.000 -0.065 0.000 1.072 386 F HN 0.094 nan 8.300 nan 0.000 0.589 387 G N 0.653 109.534 108.800 0.135 0.000 2.895 387 G HA2 0.120 4.087 3.960 0.011 0.000 0.686 387 G HA3 0.120 4.087 3.960 0.011 0.000 0.686 387 G C 0.717 175.678 174.900 0.102 0.000 1.108 387 G CA -0.521 44.637 45.100 0.096 0.000 0.761 387 G HN 0.467 nan 8.290 nan 0.000 0.611 388 A N 1.155 124.014 122.820 0.066 0.000 1.978 388 A HA -0.039 4.288 4.320 0.011 0.000 0.220 388 A C 2.157 179.771 177.584 0.051 0.000 1.170 388 A CA 2.369 54.438 52.037 0.053 0.000 0.636 388 A CB -0.357 18.661 19.000 0.031 0.000 0.810 388 A HN 1.187 nan 8.150 nan 0.000 0.448 389 D N -0.429 120.007 120.400 0.061 0.000 2.348 389 D HA -0.092 4.554 4.640 0.011 0.000 0.216 389 D C 0.452 176.797 176.300 0.074 0.000 0.970 389 D CA 0.697 54.736 54.000 0.065 0.000 0.889 389 D CB -0.207 40.640 40.800 0.078 0.000 0.912 389 D HN 0.432 nan 8.370 nan 0.000 0.524 390 E N 0.120 120.371 120.200 0.085 0.000 2.624 390 E HA 0.195 4.552 4.350 0.011 0.000 0.210 390 E C 0.120 176.759 176.600 0.066 0.000 0.997 390 E CA -0.382 56.062 56.400 0.073 0.000 0.999 390 E CB 1.118 30.899 29.700 0.135 0.000 1.040 390 E HN 0.262 nan 8.360 nan 0.000 0.469 391 I N 1.144 121.750 120.570 0.061 0.000 2.474 391 I HA 0.333 4.509 4.170 0.011 0.000 0.294 391 I C 0.003 176.112 176.117 -0.014 0.000 1.005 391 I CA -0.952 60.400 61.300 0.086 0.000 1.113 391 I CB 1.932 40.015 38.000 0.139 0.000 1.289 391 I HN -0.095 nan 8.210 nan 0.000 0.436 392 E N 4.695 124.879 120.200 -0.027 0.000 2.222 392 E HA 0.629 4.985 4.350 0.011 0.000 0.267 392 E C -1.712 174.836 176.600 -0.086 0.000 0.884 392 E CA -0.491 55.830 56.400 -0.130 0.000 0.764 392 E CB 1.969 31.561 29.700 -0.179 0.000 1.169 392 E HN 0.293 nan 8.360 nan 0.000 0.413 393 V N 5.183 124.983 119.914 -0.191 0.000 2.407 393 V HA 0.437 4.564 4.120 0.011 0.000 0.291 393 V C -0.902 175.068 176.094 -0.207 0.000 1.018 393 V CA -0.662 61.585 62.300 -0.089 0.000 0.842 393 V CB 0.681 32.461 31.823 -0.073 0.000 0.996 393 V HN 0.605 nan 8.190 nan 0.000 0.426 394 F N 4.665 124.629 119.950 0.023 0.000 2.408 394 F HA 0.664 5.197 4.527 0.010 0.000 0.344 394 F C 0.598 176.453 175.800 0.092 0.000 1.112 394 F CA -0.205 57.830 58.000 0.059 0.000 1.096 394 F CB 0.918 39.939 39.000 0.035 0.000 1.129 394 F HN 0.739 nan 8.300 nan 0.000 0.486 395 H N 0.104 119.194 119.070 0.034 0.000 3.008 395 H HA 0.937 5.499 4.556 0.011 0.000 0.354 395 H C -0.880 174.336 175.328 -0.186 0.000 1.252 395 H CA -1.618 54.327 56.048 -0.171 0.000 1.117 395 H CB 2.214 31.872 29.762 -0.173 0.000 1.857 395 H HN 0.826 nan 8.280 nan 0.000 0.547 396 G N 0.354 108.827 108.800 -0.545 0.000 2.667 396 G HA2 0.362 4.328 3.960 0.011 0.000 0.294 396 G HA3 0.362 4.328 3.960 0.011 0.000 0.294 396 G C -2.312 172.353 174.900 -0.392 0.000 1.467 396 G CA -0.944 43.924 45.100 -0.386 0.000 0.852 396 G HN 0.459 nan 8.290 nan 0.000 0.521 397 Y N 0.797 121.075 120.300 -0.036 0.000 2.320 397 Y HA 0.600 5.156 4.550 0.010 0.000 0.334 397 Y C 0.371 176.270 175.900 -0.000 0.000 1.055 397 Y CA -0.258 57.849 58.100 0.012 0.000 1.143 397 Y CB 1.494 39.941 38.460 -0.021 0.000 1.193 397 Y HN 0.702 nan 8.280 nan 0.000 0.477 398 Y N -0.782 119.533 120.300 0.026 0.000 2.634 398 Y HA 0.822 5.378 4.550 0.011 0.000 0.340 398 Y C -1.572 174.308 175.900 -0.033 0.000 1.058 398 Y CA -2.005 56.078 58.100 -0.028 0.000 1.081 398 Y CB 1.615 40.019 38.460 -0.092 0.000 1.295 398 Y HN 0.352 nan 8.280 nan 0.000 0.487 399 K N 2.173 122.587 120.400 0.022 0.000 2.545 399 K HA 0.418 4.744 4.320 0.011 0.000 0.252 399 K C -3.074 173.536 176.600 0.015 0.000 0.948 399 K CA -1.850 54.391 56.287 -0.077 0.000 0.827 399 K CB 2.018 34.536 32.500 0.029 0.000 1.128 399 K HN 0.407 nan 8.250 nan 0.000 0.429 400 P HA 0.042 nan 4.420 nan 0.000 0.271 400 P C 0.357 177.674 177.300 0.029 0.000 1.216 400 P CA -0.123 62.888 63.100 -0.148 0.000 0.771 400 P CB 0.781 32.069 31.700 -0.686 0.000 0.864 401 T N 1.282 115.896 114.554 0.100 0.000 2.737 401 T HA -0.186 4.170 4.350 0.011 0.000 0.269 401 T C 1.163 176.020 174.700 0.262 0.000 1.040 401 T CA 1.645 63.833 62.100 0.146 0.000 1.142 401 T CB -0.396 68.525 68.868 0.089 0.000 0.861 401 T HN 0.511 nan 8.240 nan 0.000 0.456 402 E N 0.243 120.638 120.200 0.325 0.000 2.347 402 E HA 0.108 4.464 4.350 0.011 0.000 0.196 402 E C 1.541 178.507 176.600 0.609 0.000 1.008 402 E CA 0.500 57.186 56.400 0.476 0.000 0.852 402 E CB -0.385 29.567 29.700 0.420 0.000 0.783 402 E HN 0.620 nan 8.360 nan 0.000 0.505 403 F N -0.982 119.107 119.950 0.232 0.000 2.456 403 F HA -0.013 4.522 4.527 0.014 0.000 0.298 403 F C 1.738 177.633 175.800 0.158 0.000 1.104 403 F CA -0.192 57.915 58.000 0.179 0.000 1.435 403 F CB 0.058 39.135 39.000 0.127 0.000 1.078 403 F HN 0.062 nan 8.300 nan 0.000 0.546 404 F N 1.246 121.335 119.950 0.233 0.000 2.075 404 F HA -0.213 4.321 4.527 0.013 0.000 0.297 404 F C 2.082 177.895 175.800 0.021 0.000 1.113 404 F CA 1.559 59.622 58.000 0.106 0.000 1.218 404 F CB -0.491 38.553 39.000 0.072 0.000 0.984 404 F HN -0.176 nan 8.300 nan 0.000 0.472 405 I N 1.218 121.829 120.570 0.069 0.000 2.127 405 I HA -0.251 3.926 4.170 0.011 0.000 0.241 405 I C -0.569 175.397 176.117 -0.251 0.000 1.075 405 I CA 1.526 62.700 61.300 -0.209 0.000 1.334 405 I CB -1.668 36.032 38.000 -0.500 0.000 1.040 405 I HN 0.163 nan 8.210 nan 0.000 0.405 406 P HA -0.092 nan 4.420 nan 0.000 0.245 406 P C -0.305 176.925 177.300 -0.116 0.000 1.212 406 P CA 0.571 63.623 63.100 -0.078 0.000 0.774 406 P CB 0.080 31.803 31.700 0.040 0.000 0.999 407 Q N -0.424 119.278 119.800 -0.164 0.000 2.451 407 Q HA -0.173 4.173 4.340 0.011 0.000 0.305 407 Q C -0.322 175.617 176.000 -0.101 0.000 1.345 407 Q CA 1.061 56.767 55.803 -0.161 0.000 0.854 407 Q CB -2.083 26.532 28.738 -0.204 0.000 1.162 407 Q HN 0.513 nan 8.270 nan 0.000 0.440 408 K N 0.495 120.826 120.400 -0.114 0.000 2.326 408 K HA 0.223 4.549 4.320 0.011 0.000 0.275 408 K C 0.593 177.158 176.600 -0.058 0.000 1.018 408 K CA -0.067 56.072 56.287 -0.245 0.000 0.962 408 K CB 0.715 32.753 32.500 -0.770 0.000 0.953 408 K HN 0.160 nan 8.250 nan 0.000 0.475 409 S N 1.563 117.242 115.700 -0.035 0.000 2.544 409 S HA -0.011 4.465 4.470 0.011 0.000 0.290 409 S C 0.850 175.578 174.600 0.213 0.000 1.276 409 S CA -0.687 57.554 58.200 0.068 0.000 1.075 409 S CB 0.216 63.451 63.200 0.058 0.000 0.849 409 S HN 0.472 nan 8.310 nan 0.000 0.494 410 V N 4.193 124.183 119.914 0.127 0.000 3.376 410 V HA 0.335 4.462 4.120 0.011 0.000 0.313 410 V C 1.734 177.776 176.094 -0.086 0.000 1.393 410 V CA -0.018 62.309 62.300 0.046 0.000 1.125 410 V CB -0.603 31.222 31.823 0.004 0.000 1.037 410 V HN 0.812 nan 8.190 nan 0.000 0.440 411 R N -0.046 120.369 120.500 -0.142 0.000 2.105 411 R HA -0.062 4.285 4.340 0.011 0.000 0.239 411 R C 1.007 176.928 176.300 -0.632 0.000 1.135 411 R CA 2.328 58.166 56.100 -0.437 0.000 0.967 411 R CB -0.252 29.706 30.300 -0.571 0.000 0.861 411 R HN 0.684 nan 8.270 nan 0.000 0.442 412 Y N -1.866 118.453 120.300 0.032 0.000 2.660 412 Y HA 0.206 4.762 4.550 0.010 0.000 0.254 412 Y C 0.000 175.889 175.900 -0.019 0.000 1.176 412 Y CA -0.897 57.218 58.100 0.026 0.000 1.195 412 Y CB 0.756 39.210 38.460 -0.010 0.000 1.190 412 Y HN -0.060 nan 8.280 nan 0.000 0.535 413 C N 2.287 121.542 119.300 -0.076 0.000 2.428 413 C HA 0.225 4.691 4.460 0.011 0.000 0.362 413 C C -0.232 174.565 174.990 -0.321 0.000 1.114 413 C CA -0.247 58.497 59.018 -0.455 0.000 1.473 413 C CB -2.521 24.603 27.740 -1.027 0.000 2.003 413 C HN 0.412 nan 8.230 nan 0.000 0.526 414 Y N 4.407 124.611 120.300 -0.160 0.000 2.504 414 Y HA 0.760 5.316 4.550 0.011 0.000 0.344 414 Y C -0.919 174.954 175.900 -0.045 0.000 1.023 414 Y CA -1.197 56.793 58.100 -0.183 0.000 1.020 414 Y CB 0.987 39.251 38.460 -0.326 0.000 1.282 414 Y HN 0.538 nan 8.280 nan 0.000 0.454 415 L N 3.218 124.083 121.223 -0.597 0.000 2.415 415 L HA 0.823 5.170 4.340 0.011 0.000 0.256 415 L C -1.917 174.608 176.870 -0.575 0.000 1.010 415 L CA -1.356 53.214 54.840 -0.451 0.000 0.826 415 L CB 2.137 43.847 42.059 -0.582 0.000 1.405 415 L HN 0.691 nan 8.230 nan 0.000 0.410 416 K N 1.021 121.346 120.400 -0.126 0.000 2.556 416 K HA 0.976 5.302 4.320 0.011 0.000 0.274 416 K C -1.739 175.039 176.600 0.297 0.000 0.966 416 K CA -0.658 55.650 56.287 0.035 0.000 0.865 416 K CB 2.160 34.692 32.500 0.054 0.000 1.444 416 K HN 1.067 nan 8.250 nan 0.000 0.433 417 A N 1.706 124.696 122.820 0.283 0.000 2.330 417 A HA 0.577 4.904 4.320 0.011 0.000 0.313 417 A C -1.000 176.754 177.584 0.283 0.000 1.124 417 A CA -0.806 51.400 52.037 0.281 0.000 0.774 417 A CB 1.448 20.563 19.000 0.192 0.000 1.198 417 A HN 0.386 nan 8.150 nan 0.000 0.465 418 V N 2.033 122.104 119.914 0.263 0.000 2.370 418 V HA 0.715 4.841 4.120 0.011 0.000 0.279 418 V C 0.484 176.703 176.094 0.209 0.000 1.029 418 V CA 0.251 62.703 62.300 0.254 0.000 0.870 418 V CB 0.847 32.850 31.823 0.300 0.000 0.984 418 V HN 1.259 nan 8.190 nan 0.000 0.451 419 A N 3.579 126.491 122.820 0.153 0.000 2.527 419 A HA 0.708 5.035 4.320 0.011 0.000 0.293 419 A C -0.414 177.073 177.584 -0.160 0.000 1.117 419 A CA -0.736 51.240 52.037 -0.102 0.000 0.723 419 A CB 1.276 20.273 19.000 -0.004 0.000 1.313 419 A HN 0.767 nan 8.150 nan 0.000 0.411 420 E N 0.301 120.165 120.200 -0.560 0.000 2.415 420 E HA 0.061 4.417 4.350 0.011 0.000 0.263 420 E C 0.927 177.438 176.600 -0.149 0.000 0.995 420 E CA -0.095 56.137 56.400 -0.280 0.000 0.915 420 E CB 0.573 30.026 29.700 -0.411 0.000 0.951 420 E HN 0.627 nan 8.360 nan 0.000 0.449 421 R N 3.086 123.493 120.500 -0.156 0.000 2.066 421 R HA -0.068 4.278 4.340 0.011 0.000 0.232 421 R C 0.235 176.292 176.300 -0.404 0.000 1.131 421 R CA 1.405 57.305 56.100 -0.333 0.000 0.955 421 R CB 0.124 30.103 30.300 -0.535 0.000 0.851 421 R HN 0.657 nan 8.270 nan 0.000 0.432 422 H N -2.729 116.344 119.070 0.006 0.000 2.995 422 H HA 0.475 5.038 4.556 0.011 0.000 0.305 422 H C 0.664 175.985 175.328 -0.013 0.000 1.510 422 H CA -0.625 55.425 56.048 0.005 0.000 1.376 422 H CB 1.115 30.884 29.762 0.010 0.000 1.918 422 H HN 0.290 nan 8.280 nan 0.000 0.709 423 G N 0.308 109.196 108.800 0.147 0.000 2.591 423 G HA2 -0.384 3.582 3.960 0.011 0.000 0.298 423 G HA3 -0.384 3.582 3.960 0.011 0.000 0.298 423 G C 0.532 175.444 174.900 0.020 0.000 1.195 423 G CA 0.800 45.936 45.100 0.060 0.000 0.989 423 G HN 0.665 nan 8.290 nan 0.000 0.551 424 D N 1.680 122.073 120.400 -0.012 0.000 2.312 424 D HA 0.102 4.749 4.640 0.011 0.000 0.211 424 D C 1.446 177.707 176.300 -0.066 0.000 0.964 424 D CA 1.221 55.199 54.000 -0.037 0.000 0.877 424 D CB -0.123 40.649 40.800 -0.047 0.000 0.924 424 D HN 0.690 nan 8.370 nan 0.000 0.515 425 Q N -0.084 119.666 119.800 -0.083 0.000 2.452 425 Q HA -0.247 4.099 4.340 0.011 0.000 0.318 425 Q C -0.185 175.693 176.000 -0.203 0.000 1.386 425 Q CA 0.138 55.867 55.803 -0.125 0.000 0.872 425 Q CB -1.307 27.397 28.738 -0.058 0.000 1.151 425 Q HN 0.124 nan 8.270 nan 0.000 0.417 426 R N 0.343 120.672 120.500 -0.285 0.000 2.538 426 R HA 0.168 4.515 4.340 0.011 0.000 0.282 426 R C -0.430 175.565 176.300 -0.510 0.000 1.009 426 R CA 0.161 56.057 56.100 -0.341 0.000 1.063 426 R CB 0.688 30.788 30.300 -0.335 0.000 0.945 426 R HN 0.141 nan 8.270 nan 0.000 0.414 427 V N 7.394 127.125 119.914 -0.305 0.000 2.521 427 V HA -0.003 4.123 4.120 0.011 0.000 0.286 427 V C 0.561 176.541 176.094 -0.189 0.000 1.034 427 V CA 0.420 62.576 62.300 -0.241 0.000 1.045 427 V CB 0.642 32.390 31.823 -0.125 0.000 0.974 427 V HN 0.844 nan 8.190 nan 0.000 0.480 428 Y N 2.858 123.171 120.300 0.021 0.000 2.479 428 Y HA 0.435 4.992 4.550 0.011 0.000 0.283 428 Y C 1.402 177.346 175.900 0.074 0.000 1.109 428 Y CA 0.281 58.416 58.100 0.058 0.000 1.239 428 Y CB 0.755 39.280 38.460 0.110 0.000 1.108 428 Y HN 0.706 nan 8.280 nan 0.000 0.548 429 G N 0.193 109.132 108.800 0.232 0.000 2.742 429 G HA2 0.596 4.562 3.960 0.011 0.000 0.296 429 G HA3 0.596 4.562 3.960 0.011 0.000 0.296 429 G C -2.023 172.939 174.900 0.104 0.000 1.436 429 G CA -0.648 44.550 45.100 0.162 0.000 0.928 429 G HN -0.039 nan 8.290 nan 0.000 0.520 430 L N 2.005 123.159 121.223 -0.114 0.000 2.386 430 L HA 0.624 4.970 4.340 0.011 0.000 0.271 430 L C -0.839 175.914 176.870 -0.195 0.000 0.993 430 L CA -0.973 53.807 54.840 -0.100 0.000 0.819 430 L CB 2.586 44.382 42.059 -0.439 0.000 1.294 430 L HN 0.500 nan 8.230 nan 0.000 0.414 431 H N 2.671 121.963 119.070 0.371 0.000 2.856 431 H HA 0.360 4.922 4.556 0.010 0.000 0.355 431 H C -1.884 173.780 175.328 0.561 0.000 1.079 431 H CA -0.551 55.784 56.048 0.478 0.000 1.240 431 H CB 3.027 33.068 29.762 0.466 0.000 1.701 431 H HN 0.577 nan 8.280 nan 0.000 0.527 432 Y N 3.130 123.744 120.300 0.523 0.000 2.401 432 Y HA 0.446 5.002 4.550 0.011 0.000 0.330 432 Y C -1.755 174.403 175.900 0.431 0.000 1.071 432 Y CA -0.672 57.635 58.100 0.344 0.000 1.049 432 Y CB 1.110 39.744 38.460 0.290 0.000 1.239 432 Y HN 0.505 nan 8.280 nan 0.000 0.437 433 I N 6.666 127.232 120.570 -0.006 0.000 2.378 433 I HA 0.836 5.013 4.170 0.011 0.000 0.291 433 I C 0.304 176.206 176.117 -0.358 0.000 0.992 433 I CA -0.247 61.049 61.300 -0.007 0.000 1.154 433 I CB 1.517 39.557 38.000 0.066 0.000 1.315 433 I HN 0.895 nan 8.210 nan 0.000 0.448 434 G N 6.866 115.582 108.800 -0.139 0.000 2.333 434 G HA2 0.195 4.161 3.960 0.011 0.000 0.288 434 G HA3 0.195 4.161 3.960 0.011 0.000 0.288 434 G C -3.289 171.824 174.900 0.354 0.000 1.286 434 G CA -0.702 44.407 45.100 0.016 0.000 0.865 434 G HN 0.305 nan 8.290 nan 0.000 0.506 435 P HA 0.339 nan 4.420 nan 0.000 0.271 435 P C 0.992 178.554 177.300 0.437 0.000 1.218 435 P CA 1.405 64.760 63.100 0.426 0.000 0.780 435 P CB 1.191 33.130 31.700 0.398 0.000 0.901 436 V N -2.043 118.082 119.914 0.353 0.000 5.359 436 V HA -0.320 3.806 4.120 0.011 0.000 0.278 436 V C 1.343 177.572 176.094 0.225 0.000 0.622 436 V CA 1.102 63.568 62.300 0.277 0.000 0.649 436 V CB -2.991 28.950 31.823 0.196 0.000 0.408 436 V HN 0.752 nan 8.190 nan 0.000 0.918 437 A N 0.811 123.813 122.820 0.303 0.000 1.940 437 A HA 0.156 4.483 4.320 0.011 0.000 0.219 437 A C 2.376 179.977 177.584 0.028 0.000 1.176 437 A CA 2.357 54.540 52.037 0.243 0.000 0.631 437 A CB -0.885 18.357 19.000 0.403 0.000 0.814 437 A HN 1.772 nan 8.150 nan 0.000 0.446 438 G N -0.489 108.330 108.800 0.031 0.000 2.408 438 G HA2 -0.146 3.820 3.960 0.011 0.000 0.217 438 G HA3 -0.146 3.820 3.960 0.011 0.000 0.217 438 G C 1.346 176.265 174.900 0.031 0.000 1.150 438 G CA 0.906 46.013 45.100 0.012 0.000 0.776 438 G HN 0.504 nan 8.290 nan 0.000 0.542 439 E N 0.616 120.851 120.200 0.058 0.000 2.106 439 E HA -0.065 4.292 4.350 0.011 0.000 0.192 439 E C 2.837 179.428 176.600 -0.015 0.000 0.984 439 E CA 0.610 57.029 56.400 0.031 0.000 0.806 439 E CB -0.611 29.122 29.700 0.055 0.000 0.750 439 E HN 0.333 nan 8.360 nan 0.000 0.458 440 V N 1.847 121.722 119.914 -0.065 0.000 2.261 440 V HA -0.212 3.915 4.120 0.011 0.000 0.246 440 V C 2.357 178.469 176.094 0.030 0.000 1.047 440 V CA 1.264 63.503 62.300 -0.102 0.000 1.015 440 V CB -0.302 31.218 31.823 -0.505 0.000 0.642 440 V HN 0.206 nan 8.190 nan 0.000 0.446 441 I N -0.165 120.389 120.570 -0.026 0.000 2.500 441 I HA -0.147 4.030 4.170 0.011 0.000 0.252 441 I C 2.479 178.602 176.117 0.010 0.000 1.142 441 I CA 1.191 62.495 61.300 0.006 0.000 1.451 441 I CB -1.013 36.950 38.000 -0.061 0.000 1.093 441 I HN 0.412 nan 8.210 nan 0.000 0.430 442 Q N 1.635 121.421 119.800 -0.024 0.000 2.062 442 Q HA -0.203 4.143 4.340 0.011 0.000 0.209 442 Q C 2.190 178.142 176.000 -0.080 0.000 0.996 442 Q CA 2.691 58.467 55.803 -0.046 0.000 0.859 442 Q CB -0.875 27.840 28.738 -0.039 0.000 0.920 442 Q HN 0.463 nan 8.270 nan 0.000 0.415 443 G N -1.317 107.398 108.800 -0.142 0.000 2.422 443 G HA2 -0.226 3.741 3.960 0.011 0.000 0.218 443 G HA3 -0.226 3.741 3.960 0.011 0.000 0.218 443 G C 1.031 175.751 174.900 -0.301 0.000 1.146 443 G CA 0.774 45.722 45.100 -0.254 0.000 0.769 443 G HN 0.402 nan 8.290 nan 0.000 0.547 444 F N 1.644 121.480 119.950 -0.189 0.000 2.293 444 F HA 0.132 4.665 4.527 0.010 0.000 0.300 444 F C 2.924 178.603 175.800 -0.200 0.000 1.086 444 F CA 0.642 58.495 58.000 -0.244 0.000 1.375 444 F CB -0.233 38.519 39.000 -0.414 0.000 1.045 444 F HN 0.235 nan 8.300 nan 0.000 0.516 445 A N 0.018 122.830 122.820 -0.012 0.000 1.898 445 A HA -0.043 4.284 4.320 0.011 0.000 0.216 445 A C 2.428 179.982 177.584 -0.049 0.000 1.181 445 A CA 1.612 53.624 52.037 -0.041 0.000 0.620 445 A CB -1.199 17.770 19.000 -0.051 0.000 0.819 445 A HN 0.283 nan 8.150 nan 0.000 0.442 446 A N -0.167 122.612 122.820 -0.069 0.000 1.930 446 A HA 0.201 4.528 4.320 0.011 0.000 0.217 446 A C 2.466 180.007 177.584 -0.071 0.000 1.175 446 A CA 1.889 53.883 52.037 -0.072 0.000 0.627 446 A CB -0.901 18.046 19.000 -0.089 0.000 0.815 446 A HN 0.998 nan 8.150 nan 0.000 0.443 447 A N -0.560 122.210 122.820 -0.084 0.000 1.902 447 A HA -0.045 4.282 4.320 0.011 0.000 0.217 447 A C 2.087 179.648 177.584 -0.037 0.000 1.181 447 A CA 1.681 53.678 52.037 -0.066 0.000 0.623 447 A CB -0.596 18.368 19.000 -0.061 0.000 0.818 447 A HN 0.462 nan 8.150 nan 0.000 0.443 448 L N 0.086 121.293 121.223 -0.027 0.000 2.042 448 L HA -0.175 4.171 4.340 0.011 0.000 0.210 448 L C 2.339 179.199 176.870 -0.016 0.000 1.076 448 L CA 2.059 56.886 54.840 -0.021 0.000 0.749 448 L CB -0.367 41.681 42.059 -0.018 0.000 0.893 448 L HN 0.340 nan 8.230 nan 0.000 0.432 449 K N -1.362 119.025 120.400 -0.021 0.000 2.280 449 K HA -0.047 4.280 4.320 0.011 0.000 0.202 449 K C 1.640 178.227 176.600 -0.021 0.000 1.047 449 K CA 1.287 57.563 56.287 -0.018 0.000 0.942 449 K CB -0.172 32.313 32.500 -0.025 0.000 0.739 449 K HN 0.258 nan 8.250 nan 0.000 0.457 450 S N -0.181 115.501 115.700 -0.030 0.000 2.605 450 S HA 0.128 4.604 4.470 0.011 0.000 0.217 450 S C 0.917 175.500 174.600 -0.028 0.000 0.958 450 S CA 0.442 58.624 58.200 -0.031 0.000 0.919 450 S CB 0.741 63.916 63.200 -0.042 0.000 0.780 450 S HN 0.573 nan 8.310 nan 0.000 0.507 451 G N 1.618 110.403 108.800 -0.025 0.000 2.142 451 G HA2 -0.230 3.736 3.960 0.011 0.000 0.225 451 G HA3 -0.230 3.736 3.960 0.011 0.000 0.225 451 G C -0.038 174.836 174.900 -0.043 0.000 1.015 451 G CA -0.205 44.879 45.100 -0.027 0.000 0.716 451 G HN 0.464 nan 8.290 nan 0.000 0.508 452 L N 2.315 123.511 121.223 -0.044 0.000 2.678 452 L HA 0.440 4.786 4.340 0.011 0.000 0.285 452 L C 1.205 178.027 176.870 -0.079 0.000 1.233 452 L CA 1.456 56.265 54.840 -0.052 0.000 0.920 452 L CB 0.139 42.176 42.059 -0.037 0.000 1.176 452 L HN 0.665 nan 8.230 nan 0.000 0.495 453 T N 2.278 116.783 114.554 -0.082 0.000 2.952 453 T HA 0.415 4.772 4.350 0.011 0.000 0.286 453 T C 1.462 176.092 174.700 -0.118 0.000 1.024 453 T CA -0.934 61.102 62.100 -0.106 0.000 1.029 453 T CB 1.008 69.824 68.868 -0.087 0.000 1.094 453 T HN 0.399 nan 8.240 nan 0.000 0.515 454 I N 1.520 122.002 120.570 -0.147 0.000 2.163 454 I HA -0.180 3.996 4.170 0.011 0.000 0.243 454 I C 2.664 178.680 176.117 -0.168 0.000 1.085 454 I CA 1.452 62.626 61.300 -0.211 0.000 1.347 454 I CB -1.389 36.456 38.000 -0.258 0.000 1.044 454 I HN 0.850 nan 8.210 nan 0.000 0.408 455 N N 0.885 119.521 118.700 -0.108 0.000 2.069 455 N HA -0.214 4.532 4.740 0.011 0.000 0.191 455 N C 1.834 177.305 175.510 -0.066 0.000 1.031 455 N CA 2.815 55.819 53.050 -0.076 0.000 0.852 455 N CB 0.087 38.545 38.487 -0.047 0.000 1.018 455 N HN 0.502 nan 8.380 nan 0.000 0.423 456 T N -0.141 114.376 114.554 -0.061 0.000 2.746 456 T HA -0.149 4.208 4.350 0.011 0.000 0.267 456 T C 2.143 176.821 174.700 -0.037 0.000 1.039 456 T CA 0.987 63.060 62.100 -0.045 0.000 1.142 456 T CB -0.595 68.248 68.868 -0.042 0.000 0.866 456 T HN 0.147 nan 8.240 nan 0.000 0.444 457 L N 0.889 122.083 121.223 -0.049 0.000 1.994 457 L HA 0.065 4.411 4.340 0.011 0.000 0.208 457 L C 2.258 179.114 176.870 -0.024 0.000 1.071 457 L CA 1.623 56.453 54.840 -0.017 0.000 0.745 457 L CB -0.819 41.203 42.059 -0.062 0.000 0.892 457 L HN 0.180 nan 8.230 nan 0.000 0.431 458 I N 0.085 120.605 120.570 -0.083 0.000 2.493 458 I HA -0.178 3.999 4.170 0.011 0.000 0.254 458 I C 1.694 177.788 176.117 -0.040 0.000 1.160 458 I CA 0.974 62.226 61.300 -0.079 0.000 1.445 458 I CB -1.450 36.469 38.000 -0.135 0.000 1.086 458 I HN 0.439 nan 8.210 nan 0.000 0.433 459 N N 0.348 119.027 118.700 -0.035 0.000 2.336 459 N HA 0.011 4.757 4.740 0.011 0.000 0.189 459 N C 0.266 175.767 175.510 -0.014 0.000 1.113 459 N CA 0.173 53.209 53.050 -0.023 0.000 0.858 459 N CB 0.388 38.860 38.487 -0.026 0.000 0.970 459 N HN 0.231 nan 8.380 nan 0.000 0.471 460 T N 1.372 115.923 114.554 -0.005 0.000 2.834 460 T HA 0.147 4.504 4.350 0.011 0.000 0.298 460 T C 0.636 175.341 174.700 0.009 0.000 0.966 460 T CA -0.172 61.929 62.100 0.001 0.000 1.141 460 T CB 1.713 70.591 68.868 0.016 0.000 0.905 460 T HN -0.224 nan 8.240 nan 0.000 0.535 461 V N 3.755 123.669 119.914 0.000 0.000 2.572 461 V HA 0.356 4.483 4.120 0.011 0.000 0.291 461 V C 1.288 177.393 176.094 0.018 0.000 1.039 461 V CA -0.466 61.837 62.300 0.004 0.000 1.055 461 V CB 0.808 32.629 31.823 -0.002 0.000 0.969 461 V HN 1.032 nan 8.190 nan 0.000 0.482 462 G N 4.509 113.326 108.800 0.028 0.000 2.527 462 G HA2 0.470 4.437 3.960 0.011 0.000 0.248 462 G HA3 0.470 4.437 3.960 0.011 0.000 0.248 462 G C -0.368 174.567 174.900 0.059 0.000 1.231 462 G CA -0.640 44.491 45.100 0.053 0.000 0.838 462 G HN 0.670 nan 8.290 nan 0.000 0.570 463 I N 1.022 121.634 120.570 0.070 0.000 2.325 463 I HA 0.184 4.361 4.170 0.011 0.000 0.291 463 I C -0.085 176.110 176.117 0.130 0.000 1.019 463 I CA -0.524 60.821 61.300 0.075 0.000 1.302 463 I CB 1.078 39.102 38.000 0.040 0.000 1.401 463 I HN 0.478 nan 8.210 nan 0.000 0.485 464 H N 7.692 126.772 119.070 0.017 0.000 2.495 464 H HA 0.581 5.143 4.556 0.011 0.000 0.348 464 H C -2.483 172.860 175.328 0.025 0.000 1.113 464 H CA -1.988 54.073 56.048 0.021 0.000 1.195 464 H CB 1.565 31.337 29.762 0.017 0.000 1.521 464 H HN 0.319 nan 8.280 nan 0.000 0.509 465 P HA 0.299 nan 4.420 nan 0.000 0.297 465 P C -1.159 176.085 177.300 -0.092 0.000 1.331 465 P CA -0.619 62.212 63.100 -0.448 0.000 0.803 465 P CB 1.344 32.731 31.700 -0.522 0.000 0.929 466 T N -2.483 112.081 114.554 0.016 0.000 2.838 466 T HA 0.474 4.830 4.350 0.011 0.000 0.292 466 T C 0.941 175.674 174.700 0.056 0.000 1.113 466 T CA -0.139 61.986 62.100 0.042 0.000 1.008 466 T CB 1.191 70.089 68.868 0.049 0.000 1.259 466 T HN 0.298 nan 8.240 nan 0.000 0.520 467 T N -2.092 112.495 114.554 0.056 0.000 3.044 467 T HA 0.277 4.633 4.350 0.011 0.000 0.255 467 T C 2.311 176.977 174.700 -0.057 0.000 1.073 467 T CA 0.639 62.742 62.100 0.005 0.000 1.125 467 T CB -0.675 68.275 68.868 0.137 0.000 0.908 467 T HN 0.856 nan 8.240 nan 0.000 0.480 468 A N 2.953 125.780 122.820 0.011 0.000 1.978 468 A HA -0.146 4.180 4.320 0.011 0.000 0.220 468 A C 2.286 179.968 177.584 0.164 0.000 1.170 468 A CA 1.705 53.803 52.037 0.102 0.000 0.636 468 A CB -0.818 18.274 19.000 0.153 0.000 0.810 468 A HN 0.854 nan 8.150 nan 0.000 0.448 469 E N -0.207 120.052 120.200 0.097 0.000 2.333 469 E HA -0.214 4.142 4.350 0.011 0.000 0.198 469 E C 1.160 177.781 176.600 0.035 0.000 1.007 469 E CA 1.076 57.537 56.400 0.102 0.000 0.845 469 E CB -0.262 29.498 29.700 0.099 0.000 0.766 469 E HN 0.549 nan 8.360 nan 0.000 0.507 470 E N 0.458 120.606 120.200 -0.086 0.000 2.160 470 E HA -0.161 4.195 4.350 0.011 0.000 0.195 470 E C 1.588 178.046 176.600 -0.236 0.000 0.991 470 E CA 0.814 57.084 56.400 -0.216 0.000 0.810 470 E CB -0.317 29.098 29.700 -0.475 0.000 0.742 470 E HN 0.413 nan 8.360 nan 0.000 0.466 471 F N 1.041 120.889 119.950 -0.170 0.000 2.293 471 F HA -0.126 4.407 4.527 0.011 0.000 0.300 471 F C 2.623 178.333 175.800 -0.151 0.000 1.086 471 F CA 1.612 59.454 58.000 -0.263 0.000 1.375 471 F CB -0.492 38.106 39.000 -0.670 0.000 1.045 471 F HN 0.041 nan 8.300 nan 0.000 0.516 472 T N -1.772 112.854 114.554 0.119 0.000 3.100 472 T HA -0.001 4.356 4.350 0.011 0.000 0.253 472 T C 1.272 175.976 174.700 0.008 0.000 1.118 472 T CA 0.064 62.211 62.100 0.078 0.000 1.058 472 T CB -0.320 68.611 68.868 0.104 0.000 0.953 472 T HN 0.447 nan 8.240 nan 0.000 0.515 473 R N 0.555 121.048 120.500 -0.012 0.000 2.659 473 R HA 0.401 4.748 4.340 0.011 0.000 0.418 473 R C -0.266 176.020 176.300 -0.023 0.000 1.076 473 R CA -0.758 55.329 56.100 -0.022 0.000 1.093 473 R CB 0.002 30.291 30.300 -0.018 0.000 1.400 473 R HN 0.169 nan 8.270 nan 0.000 0.583 474 L N 1.134 122.334 121.223 -0.038 0.000 2.485 474 L HA 0.155 4.501 4.340 0.011 0.000 0.275 474 L C 0.992 177.911 176.870 0.080 0.000 1.207 474 L CA 0.896 55.742 54.840 0.010 0.000 0.855 474 L CB 1.019 43.087 42.059 0.015 0.000 1.114 474 L HN 0.538 nan 8.230 nan 0.000 0.485 475 A N 3.422 126.354 122.820 0.187 0.000 1.996 475 A HA 0.234 4.560 4.320 0.011 0.000 0.185 475 A C 0.353 178.089 177.584 0.254 0.000 1.803 475 A CA -0.140 52.033 52.037 0.226 0.000 1.335 475 A CB 0.406 19.471 19.000 0.109 0.000 1.486 475 A HN 0.428 nan 8.150 nan 0.000 0.408 476 I N 3.382 124.070 120.570 0.197 0.000 2.352 476 I HA 0.289 4.465 4.170 0.011 0.000 0.290 476 I C 0.465 176.664 176.117 0.137 0.000 1.036 476 I CA 0.390 61.778 61.300 0.148 0.000 1.336 476 I CB 0.386 38.457 38.000 0.118 0.000 1.407 476 I HN 0.377 nan 8.210 nan 0.000 0.497 477 T N 2.890 117.418 114.554 -0.044 0.000 2.875 477 T HA 0.387 4.744 4.350 0.011 0.000 0.284 477 T C 1.009 175.627 174.700 -0.135 0.000 0.995 477 T CA -0.838 61.104 62.100 -0.262 0.000 1.060 477 T CB 2.045 70.614 68.868 -0.498 0.000 0.967 477 T HN 0.499 nan 8.240 nan 0.000 0.476 478 K N 0.551 120.802 120.400 -0.249 0.000 2.063 478 K HA -0.048 4.279 4.320 0.011 0.000 0.208 478 K C 1.601 178.127 176.600 -0.123 0.000 1.048 478 K CA 0.888 57.035 56.287 -0.233 0.000 0.928 478 K CB -0.004 32.304 32.500 -0.321 0.000 0.713 478 K HN 0.509 nan 8.250 nan 0.000 0.442 479 R N 0.000 120.417 120.500 -0.139 0.000 2.786 479 R HA 0.000 4.346 4.340 0.011 0.000 0.208 479 R CA 0.000 56.046 56.100 -0.090 0.000 0.921 479 R CB 0.000 30.244 30.300 -0.094 0.000 0.687 479 R HN 0.000 nan 8.270 nan 0.000 0.535