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 2quy_1_G DATA FIRST_RESID 1 DATA SEQUENCE CSSLSIRTTD DKSLFARTMD FTMEPDSKVI IVPRNYGIRL LEKENVVINN DATA SEQUENCE SYAFVGMGST DITSPVLYDG VNEKGLMGAM LYYATFATYA DEPKKGTRGI DATA SEQUENCE NPVYVISQVL GNCVTVDDVI EKLTSYTLLN EANIILGFAP PLHYTFTDAS DATA SEQUENCE GESIVIEPDK TGITIHRKTI GVMTASPGYE WHQTNLRAYI GVTPNPPQDI DATA SEQUENCE MMGDLDLTPF GQGAGGLGLP GDFTPSARFL RVAYWKKYTE KAKNETEGVT DATA SEQUENCE NLFHILSSVN IPKGVVLTNE GKTDYTIYTS AMCAQSKNYY FKLYDNSRIS DATA SEQUENCE AVSLMAENLN SQDLITFEWD RKQDIKQLN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 175.027 174.990 0.061 0.000 1.270 1 C CA 0.000 59.034 59.018 0.026 0.000 1.963 1 C CB 0.000 27.764 27.740 0.040 0.000 2.134 2 S N 0.579 116.289 115.700 0.017 0.000 2.556 2 S HA 0.965 5.435 4.470 0.000 0.000 0.271 2 S C -0.884 173.693 174.600 -0.039 0.000 1.135 2 S CA -0.477 57.730 58.200 0.011 0.000 0.858 2 S CB 2.036 65.244 63.200 0.013 0.000 1.114 2 S HN 1.413 nan 8.310 nan 0.000 0.468 3 S N 1.065 116.728 115.700 -0.062 0.000 2.588 3 S HA 0.903 5.373 4.470 0.000 0.000 0.269 3 S C -1.393 173.130 174.600 -0.129 0.000 1.157 3 S CA -0.977 57.144 58.200 -0.132 0.000 0.824 3 S CB 1.244 64.457 63.200 0.022 0.000 1.126 3 S HN 1.399 nan 8.310 nan 0.000 0.464 4 L N -1.188 119.907 121.223 -0.214 0.000 2.869 4 L HA 0.919 5.259 4.340 0.000 0.000 0.265 4 L C -1.096 175.758 176.870 -0.026 0.000 1.011 4 L CA -0.882 53.909 54.840 -0.081 0.000 0.913 4 L CB 1.473 43.467 42.059 -0.107 0.000 1.490 4 L HN 0.990 nan 8.230 nan 0.000 0.410 5 S N 0.938 116.696 115.700 0.095 0.000 2.566 5 S HA 0.926 5.397 4.470 0.000 0.000 0.298 5 S C -0.447 174.175 174.600 0.037 0.000 1.083 5 S CA -0.579 57.699 58.200 0.130 0.000 0.978 5 S CB 1.927 65.255 63.200 0.213 0.000 1.073 5 S HN 1.041 nan 8.310 nan 0.000 0.491 6 I N -1.659 118.925 120.570 0.023 0.000 3.074 6 I HA 0.753 4.923 4.170 0.000 0.000 0.310 6 I C -1.065 175.054 176.117 0.005 0.000 1.153 6 I CA -1.288 60.011 61.300 -0.002 0.000 0.993 6 I CB 1.986 39.969 38.000 -0.028 0.000 1.237 6 I HN 0.391 nan 8.210 nan 0.000 0.443 7 R N 2.152 122.650 120.500 -0.004 0.000 2.494 7 R HA 0.520 4.860 4.340 0.000 0.000 0.305 7 R C -0.531 175.761 176.300 -0.012 0.000 0.959 7 R CA -0.494 55.604 56.100 -0.003 0.000 0.864 7 R CB 2.026 32.326 30.300 -0.000 0.000 1.159 7 R HN 0.973 nan 8.270 nan 0.000 0.446 8 T N -1.943 112.603 114.554 -0.014 0.000 2.847 8 T HA 0.107 4.457 4.350 0.000 0.000 0.279 8 T C 1.405 176.098 174.700 -0.012 0.000 0.984 8 T CA -0.198 61.890 62.100 -0.019 0.000 0.988 8 T CB 0.916 69.770 68.868 -0.023 0.000 1.040 8 T HN 0.614 nan 8.240 nan 0.000 0.528 9 T N -1.983 112.563 114.554 -0.013 0.000 3.072 9 T HA -0.036 4.314 4.350 0.000 0.000 0.266 9 T C 0.945 175.640 174.700 -0.007 0.000 1.127 9 T CA 0.779 62.874 62.100 -0.009 0.000 1.107 9 T CB -0.483 68.380 68.868 -0.009 0.000 0.910 9 T HN 0.804 nan 8.240 nan 0.000 0.513 10 D N 1.094 121.489 120.400 -0.008 0.000 2.460 10 D HA 0.083 4.723 4.640 0.000 0.000 0.229 10 D C -0.296 176.003 176.300 -0.002 0.000 1.170 10 D CA -0.410 53.587 54.000 -0.005 0.000 0.827 10 D CB -0.690 40.107 40.800 -0.005 0.000 0.973 10 D HN 0.208 nan 8.370 nan 0.000 0.496 11 D N 0.097 120.497 120.400 -0.001 0.000 2.835 11 D HA -0.154 4.486 4.640 0.000 0.000 0.230 11 D C -0.485 175.818 176.300 0.005 0.000 1.130 11 D CA 0.682 54.683 54.000 0.002 0.000 0.738 11 D CB -1.216 39.585 40.800 0.002 0.000 1.090 11 D HN 0.518 nan 8.370 nan 0.000 0.433 12 K N -0.034 120.369 120.400 0.005 0.000 2.203 12 K HA 0.603 4.923 4.320 0.000 0.000 0.251 12 K C -0.167 176.441 176.600 0.015 0.000 0.944 12 K CA -0.583 55.711 56.287 0.012 0.000 0.829 12 K CB 1.948 34.455 32.500 0.011 0.000 1.125 12 K HN -0.171 nan 8.250 nan 0.000 0.430 13 S N 1.960 117.677 115.700 0.029 0.000 2.454 13 S HA 0.542 5.012 4.470 0.000 0.000 0.306 13 S C -0.970 173.667 174.600 0.062 0.000 1.100 13 S CA -0.726 57.498 58.200 0.041 0.000 1.087 13 S CB 0.583 63.811 63.200 0.046 0.000 1.019 13 S HN 0.293 nan 8.310 nan 0.000 0.480 14 L N 3.069 124.330 121.223 0.063 0.000 2.354 14 L HA 0.715 5.055 4.340 0.000 0.000 0.264 14 L C -0.914 176.044 176.870 0.147 0.000 1.008 14 L CA -0.516 54.371 54.840 0.080 0.000 0.819 14 L CB 1.564 43.611 42.059 -0.019 0.000 1.339 14 L HN 0.666 nan 8.230 nan 0.000 0.420 15 F N 1.641 121.600 119.950 0.015 0.000 2.565 15 F HA 0.903 5.430 4.527 0.000 0.000 0.313 15 F C -0.867 174.959 175.800 0.044 0.000 1.091 15 F CA -0.536 57.479 58.000 0.025 0.000 0.915 15 F CB 1.737 40.765 39.000 0.046 0.000 1.208 15 F HN 0.565 nan 8.300 nan 0.000 0.453 16 A N 4.559 126.805 122.820 -0.958 0.000 2.556 16 A HA 0.958 5.278 4.320 0.000 0.000 0.294 16 A C -1.531 175.599 177.584 -0.756 0.000 1.091 16 A CA -0.937 50.747 52.037 -0.587 0.000 0.704 16 A CB 1.937 20.836 19.000 -0.168 0.000 1.300 16 A HN 1.000 nan 8.150 nan 0.000 0.406 17 R N -0.825 119.489 120.500 -0.310 0.000 2.680 17 R HA 0.719 5.059 4.340 0.000 0.000 0.269 17 R C -0.695 175.537 176.300 -0.113 0.000 1.026 17 R CA 0.039 56.019 56.100 -0.200 0.000 0.889 17 R CB 0.562 30.813 30.300 -0.081 0.000 1.241 17 R HN 0.796 nan 8.270 nan 0.000 0.463 18 T N -0.527 113.944 114.554 -0.138 0.000 2.909 18 T HA 0.562 4.912 4.350 0.000 0.000 0.286 18 T C -0.033 174.487 174.700 -0.300 0.000 1.002 18 T CA -0.861 61.110 62.100 -0.215 0.000 1.074 18 T CB 1.097 69.880 68.868 -0.141 0.000 0.984 18 T HN 0.659 nan 8.240 nan 0.000 0.495 19 M N 2.910 122.187 119.600 -0.539 0.000 2.072 19 M HA 0.449 4.929 4.480 0.000 0.000 0.331 19 M C -1.884 174.199 176.300 -0.363 0.000 1.004 19 M CA -0.528 54.451 55.300 -0.536 0.000 0.952 19 M CB 0.689 32.692 32.600 -0.994 0.000 1.511 19 M HN 0.484 nan 8.290 nan 0.000 0.422 20 D N 5.437 125.706 120.400 -0.217 0.000 2.344 20 D HA 0.590 5.230 4.640 0.000 0.000 0.239 20 D C -1.351 174.910 176.300 -0.066 0.000 1.064 20 D CA 0.321 54.208 54.000 -0.187 0.000 0.829 20 D CB 1.221 41.942 40.800 -0.131 0.000 1.129 20 D HN 0.545 nan 8.370 nan 0.000 0.506 21 F N -0.334 119.365 119.950 -0.417 0.000 3.052 21 F HA 0.232 4.759 4.527 0.000 0.000 0.323 21 F C 0.812 176.424 175.800 -0.312 0.000 1.178 21 F CA -0.664 57.128 58.000 -0.346 0.000 0.892 21 F CB 1.274 40.092 39.000 -0.304 0.000 1.416 21 F HN 0.152 nan 8.300 nan 0.000 0.488 22 T N -1.126 113.156 114.554 -0.452 0.000 3.023 22 T HA 0.364 4.714 4.350 0.000 0.000 0.253 22 T C -0.099 174.611 174.700 0.017 0.000 1.038 22 T CA 0.286 62.254 62.100 -0.220 0.000 0.962 22 T CB -0.203 68.445 68.868 -0.367 0.000 1.018 22 T HN 0.476 nan 8.240 nan 0.000 0.521 23 M N 0.021 119.702 119.600 0.135 0.000 2.520 23 M HA 0.601 5.081 4.480 0.000 0.000 0.280 23 M C -2.121 174.320 176.300 0.236 0.000 1.232 23 M CA -0.874 54.546 55.300 0.200 0.000 0.892 23 M CB 2.121 34.827 32.600 0.176 0.000 1.728 23 M HN -0.150 nan 8.290 nan 0.000 0.475 24 E N 2.436 122.757 120.200 0.202 0.000 2.173 24 E HA 0.406 4.756 4.350 0.000 0.000 0.249 24 E C -2.552 174.099 176.600 0.084 0.000 0.923 24 E CA -1.762 54.744 56.400 0.177 0.000 0.754 24 E CB 0.368 30.232 29.700 0.272 0.000 1.177 24 E HN 0.482 nan 8.360 nan 0.000 0.430 25 P HA -0.030 nan 4.420 nan 0.000 0.270 25 P C -0.083 177.180 177.300 -0.062 0.000 1.223 25 P CA -0.348 62.759 63.100 0.011 0.000 0.785 25 P CB 0.691 32.402 31.700 0.018 0.000 0.923 26 D N 0.871 121.218 120.400 -0.088 0.000 2.554 26 D HA 0.030 4.670 4.640 0.000 0.000 0.251 26 D C -0.627 175.531 176.300 -0.236 0.000 1.213 26 D CA 0.917 54.813 54.000 -0.174 0.000 0.900 26 D CB -0.152 40.577 40.800 -0.118 0.000 1.135 26 D HN 0.141 nan 8.370 nan 0.000 0.522 27 S N 3.149 118.560 115.700 -0.481 0.000 2.570 27 S HA 0.766 5.236 4.470 0.000 0.000 0.286 27 S C -0.480 173.585 174.600 -0.892 0.000 1.099 27 S CA -0.974 56.900 58.200 -0.542 0.000 0.913 27 S CB 2.188 65.159 63.200 -0.382 0.000 1.085 27 S HN 0.618 nan 8.310 nan 0.000 0.480 28 K N -0.869 119.199 120.400 -0.552 0.000 2.672 28 K HA 0.510 4.830 4.320 0.000 0.000 0.295 28 K C -1.859 174.602 176.600 -0.232 0.000 1.042 28 K CA -0.907 55.137 56.287 -0.404 0.000 0.869 28 K CB 0.503 32.830 32.500 -0.288 0.000 1.541 28 K HN 0.314 nan 8.250 nan 0.000 0.396 29 V N 1.997 121.841 119.914 -0.117 0.000 2.530 29 V HA 0.341 4.461 4.120 0.000 0.000 0.282 29 V C -0.064 175.989 176.094 -0.067 0.000 1.048 29 V CA -0.293 61.921 62.300 -0.144 0.000 0.997 29 V CB 0.515 32.309 31.823 -0.048 0.000 0.987 29 V HN 0.497 nan 8.190 nan 0.000 0.477 30 I N 5.937 126.393 120.570 -0.190 0.000 2.465 30 I HA 0.489 4.659 4.170 0.000 0.000 0.291 30 I C -0.515 175.473 176.117 -0.216 0.000 1.014 30 I CA -0.429 60.751 61.300 -0.199 0.000 1.093 30 I CB 2.079 39.921 38.000 -0.263 0.000 1.267 30 I HN 0.404 nan 8.210 nan 0.000 0.431 31 I N 6.507 126.964 120.570 -0.188 0.000 2.330 31 I HA 0.295 4.465 4.170 0.000 0.000 0.289 31 I C -0.456 175.414 176.117 -0.411 0.000 1.001 31 I CA -0.777 60.382 61.300 -0.236 0.000 1.193 31 I CB 1.751 39.706 38.000 -0.076 0.000 1.345 31 I HN 0.198 nan 8.210 nan 0.000 0.461 32 V N 9.177 128.693 119.914 -0.663 0.000 2.364 32 V HA 0.290 4.410 4.120 0.000 0.000 0.272 32 V C -1.884 173.903 176.094 -0.512 0.000 1.036 32 V CA -1.580 60.243 62.300 -0.795 0.000 0.880 32 V CB 1.025 32.070 31.823 -1.296 0.000 0.991 32 V HN 0.572 nan 8.190 nan 0.000 0.460 33 P HA 0.234 nan 4.420 nan 0.000 0.274 33 P C -0.291 177.002 177.300 -0.012 0.000 1.246 33 P CA -0.648 62.389 63.100 -0.105 0.000 0.795 33 P CB 0.801 32.481 31.700 -0.034 0.000 1.006 34 R N 1.432 121.954 120.500 0.036 0.000 2.697 34 R HA 0.005 4.345 4.340 0.000 0.000 0.265 34 R C 0.835 177.174 176.300 0.065 0.000 1.009 34 R CA 0.336 56.475 56.100 0.065 0.000 1.099 34 R CB -0.587 29.747 30.300 0.056 0.000 0.965 34 R HN 0.537 nan 8.270 nan 0.000 0.428 35 N N 0.120 118.852 118.700 0.054 0.000 2.800 35 N HA -0.292 4.448 4.740 0.000 0.000 0.250 35 N C 0.241 175.776 175.510 0.041 0.000 1.078 35 N CA 1.358 54.424 53.050 0.027 0.000 0.804 35 N CB -1.455 37.033 38.487 0.002 0.000 1.135 35 N HN 0.705 nan 8.380 nan 0.000 0.565 36 Y N 1.104 121.379 120.300 -0.041 0.000 2.263 36 Y HA 0.128 4.678 4.550 0.000 0.000 0.292 36 Y C 1.549 177.419 175.900 -0.050 0.000 1.130 36 Y CA 2.112 60.179 58.100 -0.055 0.000 1.179 36 Y CB -0.004 38.407 38.460 -0.083 0.000 0.998 36 Y HN 0.369 nan 8.280 nan 0.000 0.532 37 G N 1.204 110.034 108.800 0.050 0.000 2.879 37 G HA2 -0.096 3.864 3.960 0.000 0.000 0.686 37 G HA3 -0.096 3.864 3.960 0.000 0.000 0.686 37 G C -1.361 173.555 174.900 0.026 0.000 1.115 37 G CA -0.317 44.768 45.100 -0.025 0.000 0.770 37 G HN 0.193 nan 8.290 nan 0.000 0.601 38 I N 2.727 123.279 120.570 -0.030 0.000 2.499 38 I HA 0.402 4.572 4.170 0.000 0.000 0.288 38 I C 0.776 176.728 176.117 -0.275 0.000 1.048 38 I CA -1.125 60.100 61.300 -0.125 0.000 1.062 38 I CB 1.750 39.712 38.000 -0.063 0.000 1.238 38 I HN 0.549 nan 8.210 nan 0.000 0.426 39 R N 4.184 124.430 120.500 -0.424 0.000 2.697 39 R HA 0.075 4.415 4.340 0.000 0.000 0.265 39 R C 0.988 176.983 176.300 -0.509 0.000 1.009 39 R CA 0.107 55.947 56.100 -0.434 0.000 1.099 39 R CB 0.830 30.871 30.300 -0.431 0.000 0.965 39 R HN 0.621 nan 8.270 nan 0.000 0.428 40 L N 1.797 122.879 121.223 -0.235 0.000 2.168 40 L HA 0.107 4.447 4.340 0.000 0.000 0.203 40 L C 0.569 177.460 176.870 0.035 0.000 1.078 40 L CA 0.986 55.738 54.840 -0.147 0.000 0.780 40 L CB 0.083 42.072 42.059 -0.117 0.000 0.939 40 L HN 0.321 nan 8.230 nan 0.000 0.451 41 L N -1.494 119.762 121.223 0.054 0.000 2.409 41 L HA 0.244 4.584 4.340 0.000 0.000 0.262 41 L C 0.511 177.474 176.870 0.154 0.000 0.992 41 L CA -0.425 54.488 54.840 0.122 0.000 0.817 41 L CB 2.370 44.456 42.059 0.045 0.000 1.350 41 L HN -0.270 nan 8.230 nan 0.000 0.411 42 E N 0.807 121.107 120.200 0.167 0.000 2.208 42 E HA -0.073 4.277 4.350 0.000 0.000 0.193 42 E C 0.892 177.534 176.600 0.068 0.000 0.988 42 E CA 1.454 57.935 56.400 0.135 0.000 0.828 42 E CB 0.259 30.012 29.700 0.089 0.000 0.763 42 E HN 0.393 nan 8.360 nan 0.000 0.478 43 K N 0.162 120.592 120.400 0.049 0.000 2.397 43 K HA 0.171 4.491 4.320 0.000 0.000 0.202 43 K C -0.355 176.259 176.600 0.024 0.000 1.022 43 K CA 0.063 56.369 56.287 0.032 0.000 1.141 43 K CB 0.677 33.194 32.500 0.028 0.000 0.857 43 K HN 0.012 nan 8.250 nan 0.000 0.514 44 E N 0.389 120.602 120.200 0.023 0.000 2.343 44 E HA 0.118 4.468 4.350 0.000 0.000 0.270 44 E C -0.629 175.972 176.600 0.001 0.000 0.895 44 E CA -0.555 55.851 56.400 0.010 0.000 0.767 44 E CB 1.538 31.243 29.700 0.009 0.000 1.248 44 E HN 0.100 nan 8.360 nan 0.000 0.440 45 N N -1.015 117.681 118.700 -0.008 0.000 2.235 45 N HA 0.062 4.802 4.740 0.000 0.000 0.209 45 N C -0.077 175.413 175.510 -0.034 0.000 1.122 45 N CA -0.184 52.854 53.050 -0.020 0.000 0.845 45 N CB 0.260 38.736 38.487 -0.019 0.000 1.004 45 N HN 0.037 nan 8.380 nan 0.000 0.499 46 V N 0.954 120.849 119.914 -0.032 0.000 2.599 46 V HA 0.094 4.214 4.120 0.000 0.000 0.300 46 V C 0.270 176.326 176.094 -0.064 0.000 1.034 46 V CA -0.369 61.907 62.300 -0.039 0.000 1.115 46 V CB 0.999 32.807 31.823 -0.025 0.000 0.934 46 V HN 0.057 nan 8.190 nan 0.000 0.485 47 V N 6.035 125.907 119.914 -0.069 0.000 2.495 47 V HA 0.452 4.573 4.120 0.000 0.000 0.298 47 V C -0.123 175.929 176.094 -0.070 0.000 1.031 47 V CA -0.620 61.625 62.300 -0.090 0.000 0.871 47 V CB 1.875 33.638 31.823 -0.100 0.000 0.988 47 V HN 0.584 nan 8.190 nan 0.000 0.432 48 I N 4.213 124.741 120.570 -0.070 0.000 2.315 48 I HA 0.259 4.429 4.170 0.000 0.000 0.291 48 I C 0.563 176.658 176.117 -0.037 0.000 1.006 48 I CA -0.206 61.069 61.300 -0.041 0.000 1.265 48 I CB 1.127 39.116 38.000 -0.018 0.000 1.387 48 I HN 0.666 nan 8.210 nan 0.000 0.475 49 N N 7.391 126.069 118.700 -0.038 0.000 2.468 49 N HA -0.030 4.710 4.740 0.000 0.000 0.265 49 N C -0.373 175.122 175.510 -0.026 0.000 1.199 49 N CA -0.106 52.925 53.050 -0.033 0.000 0.928 49 N CB 0.651 39.111 38.487 -0.045 0.000 1.059 49 N HN 0.584 nan 8.380 nan 0.000 0.467 50 N N 2.610 121.319 118.700 0.015 0.000 2.444 50 N HA 0.045 4.785 4.740 0.000 0.000 0.271 50 N C 0.299 175.777 175.510 -0.054 0.000 1.069 50 N CA -0.427 52.637 53.050 0.023 0.000 0.965 50 N CB 1.328 39.928 38.487 0.189 0.000 1.092 50 N HN 0.291 nan 8.380 nan 0.000 0.476 51 S N 1.570 117.130 115.700 -0.233 0.000 2.383 51 S HA -0.060 4.411 4.470 0.000 0.000 0.227 51 S C -0.087 174.304 174.600 -0.348 0.000 1.026 51 S CA 0.950 58.895 58.200 -0.424 0.000 0.981 51 S CB -0.360 62.334 63.200 -0.843 0.000 0.818 51 S HN 0.640 nan 8.310 nan 0.000 0.472 52 Y N 0.652 121.019 120.300 0.111 0.000 2.409 52 Y HA 0.704 5.254 4.550 0.000 0.000 0.339 52 Y C 0.325 176.366 175.900 0.235 0.000 1.033 52 Y CA -2.106 56.078 58.100 0.139 0.000 1.094 52 Y CB 0.461 38.990 38.460 0.116 0.000 1.210 52 Y HN 0.036 nan 8.280 nan 0.000 0.456 53 A N 3.446 126.461 122.820 0.324 0.000 2.351 53 A HA 0.725 5.045 4.320 0.000 0.000 0.257 53 A C -0.871 176.897 177.584 0.307 0.000 1.087 53 A CA -0.143 52.000 52.037 0.178 0.000 0.798 53 A CB -0.322 18.717 19.000 0.065 0.000 1.033 53 A HN 0.702 nan 8.150 nan 0.000 0.488 54 F N -0.618 119.350 119.950 0.030 0.000 2.686 54 F HA 0.712 5.239 4.527 0.000 0.000 0.311 54 F C -0.969 174.807 175.800 -0.039 0.000 1.128 54 F CA -1.272 56.736 58.000 0.014 0.000 0.946 54 F CB 1.409 40.431 39.000 0.036 0.000 1.336 54 F HN 0.528 nan 8.300 nan 0.000 0.457 55 V N 1.055 121.030 119.914 0.101 0.000 2.789 55 V HA 1.014 5.134 4.120 0.000 0.000 0.311 55 V C -0.443 175.526 176.094 -0.209 0.000 1.073 55 V CA 0.344 62.585 62.300 -0.099 0.000 0.921 55 V CB 1.402 33.170 31.823 -0.092 0.000 1.009 55 V HN 1.618 nan 8.190 nan 0.000 0.426 56 G N 4.650 113.166 108.800 -0.474 0.000 2.341 56 G HA2 0.434 4.394 3.960 0.000 0.000 0.299 56 G HA3 0.434 4.394 3.960 0.000 0.000 0.299 56 G C -1.690 172.789 174.900 -0.701 0.000 1.274 56 G CA -0.722 43.836 45.100 -0.904 0.000 0.853 56 G HN 0.866 nan 8.290 nan 0.000 0.493 57 M N 0.676 120.024 119.600 -0.419 0.000 2.277 57 M HA 0.719 5.199 4.480 0.000 0.000 0.350 57 M C 0.471 176.454 176.300 -0.528 0.000 1.180 57 M CA 0.684 55.795 55.300 -0.315 0.000 1.103 57 M CB 1.132 33.650 32.600 -0.137 0.000 1.577 57 M HN 1.401 nan 8.290 nan 0.000 0.459 58 G N 0.833 109.186 108.800 -0.745 0.000 2.490 58 G HA2 0.531 4.491 3.960 0.000 0.000 0.308 58 G HA3 0.531 4.491 3.960 0.000 0.000 0.308 58 G C -1.993 172.477 174.900 -0.716 0.000 1.286 58 G CA -0.551 43.840 45.100 -1.182 0.000 0.825 58 G HN 0.721 nan 8.290 nan 0.000 0.479 59 S N -1.485 113.949 115.700 -0.444 0.000 2.536 59 S HA 0.626 5.096 4.470 0.000 0.000 0.298 59 S C 0.739 175.268 174.600 -0.117 0.000 1.083 59 S CA 0.467 58.566 58.200 -0.168 0.000 0.995 59 S CB 1.557 64.761 63.200 0.008 0.000 1.058 59 S HN 1.425 nan 8.310 nan 0.000 0.488 60 T N 0.326 114.821 114.554 -0.098 0.000 3.214 60 T HA 0.286 4.636 4.350 0.000 0.000 0.264 60 T C 0.122 174.810 174.700 -0.022 0.000 1.012 60 T CA -0.291 61.775 62.100 -0.057 0.000 0.901 60 T CB -0.116 68.704 68.868 -0.080 0.000 1.070 60 T HN 0.468 nan 8.240 nan 0.000 0.561 61 D N 1.784 122.173 120.400 -0.017 0.000 2.317 61 D HA 0.177 4.818 4.640 0.000 0.000 0.211 61 D C 1.166 177.474 176.300 0.013 0.000 0.966 61 D CA 0.427 54.423 54.000 -0.007 0.000 0.876 61 D CB 0.239 41.033 40.800 -0.011 0.000 0.927 61 D HN 0.735 nan 8.370 nan 0.000 0.519 62 I N -3.890 116.701 120.570 0.035 0.000 3.654 62 I HA 0.287 4.457 4.170 0.000 0.000 0.278 62 I C 1.304 177.485 176.117 0.107 0.000 1.193 62 I CA -0.747 60.589 61.300 0.061 0.000 1.087 62 I CB 0.808 38.834 38.000 0.042 0.000 1.372 62 I HN -0.442 nan 8.210 nan 0.000 0.507 63 T N 0.611 115.252 114.554 0.145 0.000 2.708 63 T HA -0.031 4.319 4.350 0.000 0.000 0.266 63 T C 0.841 175.615 174.700 0.123 0.000 1.037 63 T CA 1.500 63.669 62.100 0.115 0.000 1.146 63 T CB -0.313 68.611 68.868 0.093 0.000 0.865 63 T HN 0.629 nan 8.240 nan 0.000 0.435 64 S N 1.312 117.126 115.700 0.190 0.000 2.621 64 S HA 0.459 4.929 4.470 0.000 0.000 0.302 64 S C -2.710 172.042 174.600 0.253 0.000 1.093 64 S CA -1.439 56.853 58.200 0.153 0.000 1.017 64 S CB 1.587 64.728 63.200 -0.098 0.000 1.077 64 S HN 0.140 nan 8.310 nan 0.000 0.517 65 P HA 0.052 nan 4.420 nan 0.000 0.263 65 P C -0.590 176.825 177.300 0.192 0.000 1.195 65 P CA -0.010 63.139 63.100 0.083 0.000 0.762 65 P CB 0.286 31.950 31.700 -0.061 0.000 0.799 66 V N 5.459 125.440 119.914 0.111 0.000 2.347 66 V HA 0.325 4.445 4.120 0.000 0.000 0.280 66 V C -0.744 175.332 176.094 -0.031 0.000 1.021 66 V CA -0.736 61.635 62.300 0.119 0.000 0.847 66 V CB 0.824 32.678 31.823 0.051 0.000 0.990 66 V HN 0.249 nan 8.190 nan 0.000 0.444 67 L N 7.346 128.611 121.223 0.069 0.000 2.289 67 L HA 0.443 4.783 4.340 0.000 0.000 0.285 67 L C 0.486 177.435 176.870 0.131 0.000 1.049 67 L CA -0.056 54.783 54.840 -0.002 0.000 0.804 67 L CB 1.427 43.586 42.059 0.167 0.000 1.195 67 L HN 0.803 nan 8.230 nan 0.000 0.428 68 Y N 0.895 121.280 120.300 0.142 0.000 2.420 68 Y HA 0.011 4.561 4.550 0.000 0.000 0.292 68 Y C 0.709 176.733 175.900 0.207 0.000 1.119 68 Y CA -0.828 57.374 58.100 0.170 0.000 1.229 68 Y CB -0.106 38.489 38.460 0.224 0.000 1.026 68 Y HN 0.661 nan 8.280 nan 0.000 0.554 69 D N -3.102 117.511 120.400 0.355 0.000 2.710 69 D HA 0.575 5.215 4.640 0.000 0.000 0.276 69 D C -0.248 176.226 176.300 0.290 0.000 1.267 69 D CA -0.463 53.744 54.000 0.346 0.000 0.772 69 D CB 1.502 42.617 40.800 0.526 0.000 1.299 69 D HN 0.187 nan 8.370 nan 0.000 0.421 70 G N -1.385 107.600 108.800 0.308 0.000 2.315 70 G HA2 0.504 4.464 3.960 0.000 0.000 0.294 70 G HA3 0.504 4.464 3.960 0.000 0.000 0.294 70 G C -2.058 173.000 174.900 0.263 0.000 1.300 70 G CA -0.226 45.032 45.100 0.264 0.000 0.843 70 G HN 1.103 nan 8.290 nan 0.000 0.527 71 V N 0.867 120.930 119.914 0.248 0.000 2.760 71 V HA 0.727 4.848 4.120 0.000 0.000 0.309 71 V C -0.730 175.479 176.094 0.191 0.000 1.077 71 V CA -0.550 61.872 62.300 0.203 0.000 0.910 71 V CB 1.732 33.690 31.823 0.224 0.000 1.008 71 V HN 1.369 nan 8.190 nan 0.000 0.424 72 N N 3.640 122.424 118.700 0.140 0.000 2.478 72 N HA 0.285 5.025 4.740 0.000 0.000 0.275 72 N C 0.681 176.239 175.510 0.081 0.000 1.221 72 N CA -0.033 53.114 53.050 0.161 0.000 0.979 72 N CB 0.668 39.239 38.487 0.140 0.000 1.202 72 N HN 0.795 nan 8.380 nan 0.000 0.564 73 E N -1.167 119.079 120.200 0.076 0.000 2.472 73 E HA -0.088 4.263 4.350 0.000 0.000 0.200 73 E C 0.176 176.730 176.600 -0.076 0.000 1.046 73 E CA 0.774 57.187 56.400 0.022 0.000 0.871 73 E CB -0.115 29.624 29.700 0.065 0.000 0.806 73 E HN 0.355 nan 8.360 nan 0.000 0.533 74 K N 0.049 120.341 120.400 -0.181 0.000 2.397 74 K HA 0.160 4.480 4.320 0.000 0.000 0.202 74 K C 0.929 177.457 176.600 -0.120 0.000 1.022 74 K CA 0.478 56.627 56.287 -0.229 0.000 1.141 74 K CB 1.081 33.292 32.500 -0.483 0.000 0.857 74 K HN 0.340 nan 8.250 nan 0.000 0.514 75 G N 1.530 110.298 108.800 -0.053 0.000 2.176 75 G HA2 -0.258 3.702 3.960 0.000 0.000 0.253 75 G HA3 -0.258 3.702 3.960 0.000 0.000 0.253 75 G C -0.090 174.812 174.900 0.003 0.000 0.979 75 G CA 0.035 45.131 45.100 -0.007 0.000 0.641 75 G HN 0.276 nan 8.290 nan 0.000 0.530 76 L N 1.312 122.525 121.223 -0.017 0.000 2.410 76 L HA 0.760 5.100 4.340 0.000 0.000 0.273 76 L C 0.567 177.468 176.870 0.051 0.000 1.152 76 L CA 0.215 55.059 54.840 0.008 0.000 0.855 76 L CB 0.556 42.606 42.059 -0.016 0.000 1.129 76 L HN 0.272 nan 8.230 nan 0.000 0.463 77 M N 4.132 123.759 119.600 0.045 0.000 2.535 77 M HA 0.782 5.262 4.480 0.000 0.000 0.314 77 M C 0.100 176.315 176.300 -0.141 0.000 1.153 77 M CA -0.530 54.773 55.300 0.005 0.000 0.924 77 M CB 2.217 34.826 32.600 0.015 0.000 1.710 77 M HN 0.722 nan 8.290 nan 0.000 0.451 78 G N 0.802 109.447 108.800 -0.258 0.000 2.548 78 G HA2 0.868 4.828 3.960 0.000 0.000 0.301 78 G HA3 0.868 4.828 3.960 0.000 0.000 0.301 78 G C -2.445 172.186 174.900 -0.448 0.000 1.349 78 G CA -0.405 44.313 45.100 -0.636 0.000 0.792 78 G HN 0.968 nan 8.290 nan 0.000 0.481 79 A N -0.436 122.085 122.820 -0.499 0.000 2.605 79 A HA 0.732 5.052 4.320 0.000 0.000 0.294 79 A C -0.509 177.041 177.584 -0.057 0.000 1.062 79 A CA -0.263 51.743 52.037 -0.051 0.000 0.682 79 A CB 1.305 20.464 19.000 0.266 0.000 1.278 79 A HN 1.791 nan 8.150 nan 0.000 0.410 80 M N 1.104 120.767 119.600 0.104 0.000 2.238 80 M HA 0.870 5.350 4.480 0.000 0.000 0.350 80 M C -1.607 174.718 176.300 0.042 0.000 1.138 80 M CA -0.367 54.958 55.300 0.041 0.000 1.040 80 M CB 0.759 33.465 32.600 0.177 0.000 1.639 80 M HN 0.409 nan 8.290 nan 0.000 0.451 81 L N 2.479 123.713 121.223 0.018 0.000 2.350 81 L HA 0.579 4.919 4.340 0.000 0.000 0.260 81 L C -0.718 176.343 176.870 0.318 0.000 1.015 81 L CA -0.504 54.440 54.840 0.173 0.000 0.821 81 L CB 1.629 43.791 42.059 0.172 0.000 1.370 81 L HN 0.564 nan 8.230 nan 0.000 0.416 82 Y N 0.775 121.179 120.300 0.174 0.000 2.511 82 Y HA 0.081 4.631 4.550 0.000 0.000 0.347 82 Y C -0.237 175.770 175.900 0.178 0.000 1.257 82 Y CA 0.820 59.032 58.100 0.187 0.000 1.469 82 Y CB 0.337 38.908 38.460 0.185 0.000 1.353 82 Y HN 0.434 nan 8.280 nan 0.000 0.617 83 Y N 1.647 121.855 120.300 -0.154 0.000 3.007 83 Y HA 0.495 5.045 4.550 0.000 0.000 0.243 83 Y C -0.397 175.427 175.900 -0.125 0.000 0.892 83 Y CA -1.006 56.929 58.100 -0.274 0.000 1.136 83 Y CB -0.399 37.823 38.460 -0.398 0.000 1.205 83 Y HN 0.653 nan 8.280 nan 0.000 0.618 84 A N 0.896 123.694 122.820 -0.037 0.000 2.498 84 A HA 0.440 4.760 4.320 0.000 0.000 0.239 84 A C 1.438 178.953 177.584 -0.115 0.000 1.068 84 A CA 1.181 53.182 52.037 -0.060 0.000 0.766 84 A CB -0.168 18.906 19.000 0.123 0.000 1.003 84 A HN 1.533 nan 8.150 nan 0.000 0.497 85 T N -1.364 113.069 114.554 -0.203 0.000 8.285 85 T HA -0.283 4.067 4.350 0.000 0.000 0.317 85 T C 0.544 174.877 174.700 -0.611 0.000 2.029 85 T CA 2.461 64.355 62.100 -0.344 0.000 3.092 85 T CB -2.421 66.244 68.868 -0.338 0.000 2.254 85 T HN 0.876 nan 8.240 nan 0.000 1.172 86 F N 1.627 121.251 119.950 -0.543 0.000 2.592 86 F HA 0.726 5.253 4.527 0.000 0.000 0.280 86 F C 1.907 177.405 175.800 -0.504 0.000 1.083 86 F CA 0.000 57.607 58.000 -0.655 0.000 1.365 86 F CB -0.058 38.206 39.000 -1.226 0.000 1.100 86 F HN 0.501 nan 8.300 nan 0.000 0.633 87 A N 1.113 123.739 122.820 -0.323 0.000 2.548 87 A HA 0.398 4.718 4.320 0.000 0.000 0.247 87 A C -0.040 177.303 177.584 -0.402 0.000 1.067 87 A CA 0.695 52.639 52.037 -0.155 0.000 0.757 87 A CB -0.474 18.433 19.000 -0.154 0.000 0.996 87 A HN 0.202 nan 8.150 nan 0.000 0.504 88 T N 2.948 117.298 114.554 -0.340 0.000 2.879 88 T HA 0.595 4.946 4.350 0.000 0.000 0.290 88 T C -1.248 173.339 174.700 -0.190 0.000 0.993 88 T CA -0.077 61.846 62.100 -0.295 0.000 0.975 88 T CB 0.613 69.435 68.868 -0.077 0.000 0.981 88 T HN 0.438 nan 8.240 nan 0.000 0.439 89 Y N 0.697 121.048 120.300 0.085 0.000 2.598 89 Y HA 0.792 5.342 4.550 0.000 0.000 0.340 89 Y C 0.330 176.271 175.900 0.069 0.000 1.038 89 Y CA -1.783 56.371 58.100 0.089 0.000 1.100 89 Y CB 1.183 39.697 38.460 0.090 0.000 1.281 89 Y HN 0.778 nan 8.280 nan 0.000 0.488 90 A N 0.441 123.411 122.820 0.250 0.000 2.269 90 A HA 0.491 4.811 4.320 0.000 0.000 0.319 90 A C 0.224 177.884 177.584 0.126 0.000 1.110 90 A CA -0.415 51.711 52.037 0.148 0.000 0.847 90 A CB 0.418 19.491 19.000 0.122 0.000 1.161 90 A HN 0.786 nan 8.150 nan 0.000 0.497 91 D N -0.132 120.322 120.400 0.090 0.000 2.183 91 D HA 0.073 4.713 4.640 0.000 0.000 0.205 91 D C 0.104 176.440 176.300 0.061 0.000 0.962 91 D CA 1.246 55.290 54.000 0.073 0.000 0.849 91 D CB 0.354 41.188 40.800 0.057 0.000 0.978 91 D HN 0.593 nan 8.370 nan 0.000 0.488 92 E N 0.180 120.415 120.200 0.059 0.000 2.343 92 E HA 0.377 4.727 4.350 0.000 0.000 0.270 92 E C -2.543 174.091 176.600 0.056 0.000 0.895 92 E CA -1.964 54.466 56.400 0.050 0.000 0.767 92 E CB 2.282 32.007 29.700 0.042 0.000 1.248 92 E HN -0.109 nan 8.360 nan 0.000 0.440 93 P HA 0.064 nan 4.420 nan 0.000 0.271 93 P C -0.325 177.007 177.300 0.054 0.000 1.216 93 P CA -0.121 63.015 63.100 0.060 0.000 0.776 93 P CB 0.590 32.325 31.700 0.057 0.000 0.881 94 K N 2.643 123.078 120.400 0.059 0.000 2.380 94 K HA 0.058 4.378 4.320 0.000 0.000 0.267 94 K C 0.547 177.169 176.600 0.038 0.000 0.990 94 K CA -0.247 56.069 56.287 0.047 0.000 0.946 94 K CB 0.362 32.892 32.500 0.050 0.000 0.937 94 K HN 0.461 nan 8.250 nan 0.000 0.491 95 K N 0.658 121.076 120.400 0.029 0.000 2.484 95 K HA -0.007 4.313 4.320 0.000 0.000 0.280 95 K C 0.902 177.512 176.600 0.017 0.000 1.013 95 K CA 0.688 56.988 56.287 0.022 0.000 1.029 95 K CB -0.256 32.254 32.500 0.017 0.000 0.902 95 K HN 0.893 nan 8.250 nan 0.000 0.481 96 G N 1.545 110.354 108.800 0.014 0.000 2.159 96 G HA2 -0.285 3.675 3.960 0.000 0.000 0.256 96 G HA3 -0.285 3.675 3.960 0.000 0.000 0.256 96 G C 0.150 175.053 174.900 0.005 0.000 0.977 96 G CA 0.613 45.716 45.100 0.006 0.000 0.652 96 G HN 1.053 nan 8.290 nan 0.000 0.531 97 T N -2.375 112.193 114.554 0.024 0.000 2.930 97 T HA 0.782 5.132 4.350 0.000 0.000 0.290 97 T C -0.106 174.637 174.700 0.071 0.000 1.052 97 T CA -0.876 61.248 62.100 0.040 0.000 1.017 97 T CB 2.044 70.948 68.868 0.061 0.000 1.137 97 T HN 0.452 nan 8.240 nan 0.000 0.511 98 R N 0.445 121.021 120.500 0.126 0.000 2.474 98 R HA 0.611 4.952 4.340 0.000 0.000 0.295 98 R C 0.743 177.135 176.300 0.153 0.000 0.980 98 R CA -0.934 55.251 56.100 0.142 0.000 0.934 98 R CB 1.255 31.661 30.300 0.176 0.000 1.101 98 R HN 0.914 nan 8.270 nan 0.000 0.469 99 G N 2.099 110.945 108.800 0.075 0.000 2.491 99 G HA2 0.318 4.278 3.960 0.000 0.000 0.242 99 G HA3 0.318 4.278 3.960 0.000 0.000 0.242 99 G C -0.503 174.372 174.900 -0.041 0.000 1.266 99 G CA -0.309 44.813 45.100 0.036 0.000 0.844 99 G HN 0.557 nan 8.290 nan 0.000 0.571 100 I N 1.079 121.590 120.570 -0.098 0.000 2.686 100 I HA 0.271 4.441 4.170 0.000 0.000 0.295 100 I C -0.681 175.359 176.117 -0.127 0.000 1.114 100 I CA -1.159 60.025 61.300 -0.193 0.000 1.038 100 I CB 2.121 39.811 38.000 -0.516 0.000 1.238 100 I HN 0.437 nan 8.210 nan 0.000 0.420 101 N N 7.468 126.132 118.700 -0.060 0.000 2.475 101 N HA 0.181 4.921 4.740 0.000 0.000 0.267 101 N C -2.029 173.387 175.510 -0.157 0.000 1.169 101 N CA -1.259 51.726 53.050 -0.109 0.000 0.947 101 N CB 1.789 40.220 38.487 -0.092 0.000 1.061 101 N HN 0.358 nan 8.380 nan 0.000 0.466 102 P HA -0.179 nan 4.420 nan 0.000 0.217 102 P C 1.313 178.625 177.300 0.020 0.000 1.148 102 P CA 1.093 64.112 63.100 -0.136 0.000 0.828 102 P CB 0.170 31.664 31.700 -0.344 0.000 0.783 103 V N -5.449 114.404 119.914 -0.103 0.000 3.380 103 V HA -0.074 4.046 4.120 0.000 0.000 0.268 103 V C 1.262 177.300 176.094 -0.094 0.000 1.168 103 V CA 1.341 63.585 62.300 -0.093 0.000 1.156 103 V CB -1.691 30.016 31.823 -0.194 0.000 0.785 103 V HN 0.024 nan 8.190 nan 0.000 0.487 104 Y N -0.393 119.902 120.300 -0.008 0.000 2.457 104 Y HA 0.399 4.949 4.550 0.000 0.000 0.263 104 Y C 2.229 178.089 175.900 -0.067 0.000 1.164 104 Y CA -0.186 57.894 58.100 -0.032 0.000 1.274 104 Y CB -0.084 38.329 38.460 -0.079 0.000 1.097 104 Y HN 0.119 nan 8.280 nan 0.000 0.523 105 V N -0.253 119.695 119.914 0.057 0.000 2.343 105 V HA -0.278 3.842 4.120 0.000 0.000 0.247 105 V C 2.196 178.308 176.094 0.029 0.000 1.051 105 V CA 1.434 63.686 62.300 -0.080 0.000 1.036 105 V CB -0.360 31.225 31.823 -0.396 0.000 0.654 105 V HN 0.267 nan 8.190 nan 0.000 0.451 106 I N 0.004 120.653 120.570 0.132 0.000 2.202 106 I HA -0.161 4.009 4.170 0.000 0.000 0.242 106 I C 2.613 178.730 176.117 0.000 0.000 1.091 106 I CA 1.519 62.913 61.300 0.157 0.000 1.368 106 I CB -1.403 36.707 38.000 0.183 0.000 1.058 106 I HN 0.281 nan 8.210 nan 0.000 0.410 107 S N 0.552 116.282 115.700 0.049 0.000 2.365 107 S HA -0.210 4.260 4.470 0.000 0.000 0.225 107 S C 1.906 176.414 174.600 -0.153 0.000 1.039 107 S CA 1.238 59.434 58.200 -0.007 0.000 1.033 107 S CB -0.180 63.173 63.200 0.255 0.000 0.887 107 S HN 0.465 nan 8.310 nan 0.000 0.447 108 Q N 0.366 120.137 119.800 -0.050 0.000 2.079 108 Q HA -0.006 4.334 4.340 0.000 0.000 0.200 108 Q C 2.467 178.420 176.000 -0.079 0.000 0.974 108 Q CA 0.971 56.745 55.803 -0.047 0.000 0.840 108 Q CB -0.698 28.026 28.738 -0.024 0.000 0.898 108 Q HN 0.439 nan 8.270 nan 0.000 0.430 109 V N 1.357 121.214 119.914 -0.094 0.000 2.270 109 V HA -0.218 3.902 4.120 0.000 0.000 0.245 109 V C 2.450 178.436 176.094 -0.179 0.000 1.043 109 V CA 1.311 63.522 62.300 -0.147 0.000 1.014 109 V CB -0.619 31.051 31.823 -0.254 0.000 0.645 109 V HN 0.261 nan 8.190 nan 0.000 0.447 110 L N 0.566 121.622 121.223 -0.279 0.000 2.131 110 L HA -0.098 4.242 4.340 0.000 0.000 0.210 110 L C 2.548 179.180 176.870 -0.397 0.000 1.092 110 L CA 1.588 56.190 54.840 -0.397 0.000 0.759 110 L CB -1.115 40.554 42.059 -0.649 0.000 0.903 110 L HN 0.500 nan 8.230 nan 0.000 0.435 111 G N -0.260 108.235 108.800 -0.507 0.000 2.509 111 G HA2 -0.211 3.749 3.960 0.000 0.000 0.218 111 G HA3 -0.211 3.749 3.960 0.000 0.000 0.218 111 G C 0.973 175.910 174.900 0.061 0.000 1.124 111 G CA 0.904 45.985 45.100 -0.031 0.000 0.776 111 G HN 0.496 nan 8.290 nan 0.000 0.547 112 N N -2.261 116.471 118.700 0.054 0.000 2.036 112 N HA 0.187 4.927 4.740 0.000 0.000 0.228 112 N C -0.756 174.843 175.510 0.149 0.000 1.368 112 N CA -0.340 52.711 53.050 0.002 0.000 0.846 112 N CB 1.117 39.572 38.487 -0.054 0.000 1.145 112 N HN 0.138 nan 8.380 nan 0.000 0.502 113 C N -0.327 119.085 119.300 0.187 0.000 2.614 113 C HA 0.540 5.000 4.460 0.000 0.000 0.320 113 C C 1.557 176.568 174.990 0.036 0.000 1.200 113 C CA -0.605 58.459 59.018 0.076 0.000 1.700 113 C CB 1.788 29.469 27.740 -0.098 0.000 2.275 113 C HN 0.035 nan 8.230 nan 0.000 0.492 114 V N 0.785 120.685 119.914 -0.024 0.000 2.911 114 V HA 0.123 4.243 4.120 0.000 0.000 0.237 114 V C 1.137 177.184 176.094 -0.079 0.000 1.156 114 V CA 1.069 63.308 62.300 -0.103 0.000 1.180 114 V CB 0.073 31.829 31.823 -0.111 0.000 0.932 114 V HN 0.972 nan 8.190 nan 0.000 0.483 115 T N -1.573 112.941 114.554 -0.066 0.000 2.948 115 T HA 0.437 4.787 4.350 0.000 0.000 0.285 115 T C 1.120 175.773 174.700 -0.078 0.000 1.019 115 T CA 0.244 62.309 62.100 -0.058 0.000 1.013 115 T CB 1.823 70.664 68.868 -0.045 0.000 1.117 115 T HN 0.182 nan 8.240 nan 0.000 0.533 116 V N -1.103 118.776 119.914 -0.059 0.000 2.490 116 V HA -0.088 4.032 4.120 0.000 0.000 0.250 116 V C 1.887 177.932 176.094 -0.082 0.000 1.061 116 V CA 1.864 64.123 62.300 -0.068 0.000 1.064 116 V CB -1.153 30.656 31.823 -0.023 0.000 0.670 116 V HN 0.789 nan 8.190 nan 0.000 0.461 117 D N 0.882 121.244 120.400 -0.063 0.000 2.117 117 D HA -0.141 4.499 4.640 0.000 0.000 0.197 117 D C 1.944 178.194 176.300 -0.082 0.000 0.987 117 D CA 1.722 55.685 54.000 -0.062 0.000 0.829 117 D CB -0.406 40.367 40.800 -0.045 0.000 0.961 117 D HN 0.511 nan 8.370 nan 0.000 0.460 118 D N -0.167 120.181 120.400 -0.087 0.000 2.144 118 D HA -0.097 4.543 4.640 0.000 0.000 0.199 118 D C 2.255 178.465 176.300 -0.151 0.000 0.984 118 D CA 0.396 54.338 54.000 -0.097 0.000 0.834 118 D CB -0.266 40.489 40.800 -0.074 0.000 0.955 118 D HN 0.089 nan 8.370 nan 0.000 0.465 119 V N 1.116 120.906 119.914 -0.207 0.000 2.343 119 V HA -0.215 3.905 4.120 0.000 0.000 0.247 119 V C 2.514 178.460 176.094 -0.247 0.000 1.051 119 V CA 1.102 63.205 62.300 -0.329 0.000 1.036 119 V CB -0.342 31.150 31.823 -0.552 0.000 0.654 119 V HN 0.165 nan 8.190 nan 0.000 0.451 120 I N -0.143 120.327 120.570 -0.167 0.000 2.226 120 I HA -0.255 3.915 4.170 0.000 0.000 0.245 120 I C 2.522 178.568 176.117 -0.119 0.000 1.100 120 I CA 1.706 62.937 61.300 -0.115 0.000 1.374 120 I CB -0.355 37.600 38.000 -0.075 0.000 1.057 120 I HN 0.367 nan 8.210 nan 0.000 0.413 121 E N 0.422 120.548 120.200 -0.123 0.000 2.106 121 E HA -0.266 4.084 4.350 0.000 0.000 0.192 121 E C 2.042 178.533 176.600 -0.183 0.000 0.984 121 E CA 0.959 57.283 56.400 -0.126 0.000 0.806 121 E CB -0.020 29.617 29.700 -0.104 0.000 0.750 121 E HN 0.172 nan 8.360 nan 0.000 0.458 122 K N 1.019 121.292 120.400 -0.212 0.000 2.057 122 K HA -0.118 4.203 4.320 0.000 0.000 0.207 122 K C 1.888 178.226 176.600 -0.436 0.000 1.049 122 K CA 0.971 57.074 56.287 -0.306 0.000 0.931 122 K CB -0.306 32.050 32.500 -0.240 0.000 0.714 122 K HN 0.039 nan 8.250 nan 0.000 0.440 123 L N 0.768 121.836 121.223 -0.258 0.000 2.083 123 L HA -0.150 4.191 4.340 0.000 0.000 0.209 123 L C 2.205 178.990 176.870 -0.141 0.000 1.083 123 L CA 2.028 56.779 54.840 -0.149 0.000 0.752 123 L CB -1.390 40.636 42.059 -0.056 0.000 0.899 123 L HN 0.367 nan 8.230 nan 0.000 0.433 124 T N -1.378 113.089 114.554 -0.144 0.000 2.822 124 T HA -0.201 4.149 4.350 0.000 0.000 0.270 124 T C 2.124 176.737 174.700 -0.146 0.000 1.064 124 T CA 1.799 63.834 62.100 -0.108 0.000 1.131 124 T CB 0.039 68.849 68.868 -0.096 0.000 0.858 124 T HN 0.311 nan 8.240 nan 0.000 0.483 125 S N -1.046 114.472 115.700 -0.304 0.000 2.461 125 S HA 0.116 4.586 4.470 0.000 0.000 0.228 125 S C -0.126 174.303 174.600 -0.284 0.000 1.005 125 S CA 0.142 58.122 58.200 -0.365 0.000 0.942 125 S CB -0.110 62.743 63.200 -0.579 0.000 0.776 125 S HN 0.554 nan 8.310 nan 0.000 0.514 126 Y N 0.184 120.471 120.300 -0.021 0.000 2.621 126 Y HA 0.595 5.145 4.550 0.000 0.000 0.334 126 Y C 0.219 176.125 175.900 0.010 0.000 1.074 126 Y CA -1.393 56.700 58.100 -0.011 0.000 1.149 126 Y CB 0.882 39.329 38.460 -0.022 0.000 1.302 126 Y HN -0.259 nan 8.280 nan 0.000 0.501 127 T N 2.556 117.242 114.554 0.221 0.000 2.809 127 T HA 0.428 4.778 4.350 0.000 0.000 0.284 127 T C -0.855 173.912 174.700 0.110 0.000 0.992 127 T CA -0.611 61.577 62.100 0.147 0.000 0.957 127 T CB 0.553 69.488 68.868 0.111 0.000 0.942 127 T HN 0.225 nan 8.240 nan 0.000 0.439 128 L N 4.099 125.391 121.223 0.115 0.000 2.410 128 L HA 0.352 4.692 4.340 0.000 0.000 0.273 128 L C 0.033 176.920 176.870 0.029 0.000 1.144 128 L CA 0.323 55.174 54.840 0.018 0.000 0.863 128 L CB 0.024 42.109 42.059 0.042 0.000 1.140 128 L HN 0.456 nan 8.230 nan 0.000 0.463 129 L N 2.935 124.123 121.223 -0.058 0.000 2.352 129 L HA 0.379 4.719 4.340 0.000 0.000 0.269 129 L C 0.886 177.749 176.870 -0.011 0.000 1.034 129 L CA -0.514 54.334 54.840 0.013 0.000 0.806 129 L CB 0.918 42.986 42.059 0.015 0.000 1.244 129 L HN 0.596 nan 8.230 nan 0.000 0.447 130 N N 1.604 120.378 118.700 0.124 0.000 3.243 130 N HA -0.012 4.728 4.740 0.000 0.000 0.310 130 N C -0.396 175.173 175.510 0.098 0.000 1.313 130 N CA -0.100 53.062 53.050 0.188 0.000 1.204 130 N CB 0.322 38.944 38.487 0.224 0.000 1.483 130 N HN 0.543 nan 8.380 nan 0.000 0.553 131 E N 0.947 121.161 120.200 0.023 0.000 2.197 131 E HA 0.382 4.732 4.350 0.000 0.000 0.281 131 E C -0.509 176.095 176.600 0.005 0.000 0.995 131 E CA -0.680 55.728 56.400 0.014 0.000 0.808 131 E CB 1.347 31.041 29.700 -0.010 0.000 1.093 131 E HN 0.398 nan 8.360 nan 0.000 0.394 132 A N 4.055 126.892 122.820 0.029 0.000 2.251 132 A HA 0.386 4.707 4.320 0.000 0.000 0.278 132 A C -0.277 177.284 177.584 -0.038 0.000 1.206 132 A CA -0.227 51.823 52.037 0.021 0.000 0.822 132 A CB 0.260 19.300 19.000 0.066 0.000 1.187 132 A HN 0.863 nan 8.150 nan 0.000 0.504 133 N N -2.695 115.964 118.700 -0.067 0.000 2.396 133 N HA 0.390 5.130 4.740 0.000 0.000 0.275 133 N C 0.062 175.535 175.510 -0.060 0.000 1.218 133 N CA -0.255 52.747 53.050 -0.081 0.000 0.812 133 N CB 0.960 39.364 38.487 -0.139 0.000 1.592 133 N HN 0.608 nan 8.380 nan 0.000 0.480 134 I N -1.496 119.053 120.570 -0.035 0.000 2.614 134 I HA 0.022 4.193 4.170 0.000 0.000 0.258 134 I C 1.059 177.163 176.117 -0.022 0.000 1.189 134 I CA 0.658 61.949 61.300 -0.014 0.000 1.462 134 I CB -0.342 37.659 38.000 0.001 0.000 1.092 134 I HN 0.525 nan 8.210 nan 0.000 0.442 135 I N 1.217 121.760 120.570 -0.046 0.000 2.142 135 I HA -0.249 3.921 4.170 0.000 0.000 0.240 135 I C 2.269 178.358 176.117 -0.046 0.000 1.078 135 I CA 1.753 63.030 61.300 -0.039 0.000 1.343 135 I CB -0.289 37.680 38.000 -0.051 0.000 1.046 135 I HN 0.262 nan 8.210 nan 0.000 0.405 136 L N -0.687 120.454 121.223 -0.137 0.000 2.556 136 L HA 0.326 4.666 4.340 0.000 0.000 0.226 136 L C 1.693 178.477 176.870 -0.144 0.000 1.089 136 L CA 0.612 55.318 54.840 -0.223 0.000 0.864 136 L CB 0.053 41.751 42.059 -0.601 0.000 1.067 136 L HN 0.484 nan 8.230 nan 0.000 0.477 137 G N 1.247 110.004 108.800 -0.072 0.000 2.179 137 G HA2 -0.318 3.642 3.960 0.000 0.000 0.260 137 G HA3 -0.318 3.642 3.960 0.000 0.000 0.260 137 G C 0.128 175.160 174.900 0.220 0.000 0.977 137 G CA 0.509 45.669 45.100 0.100 0.000 0.641 137 G HN 0.380 nan 8.290 nan 0.000 0.533 138 F N -2.697 117.296 119.950 0.071 0.000 2.741 138 F HA 0.828 5.355 4.527 0.000 0.000 0.313 138 F C -0.184 175.668 175.800 0.087 0.000 1.153 138 F CA -1.750 56.296 58.000 0.076 0.000 0.931 138 F CB 0.723 39.774 39.000 0.084 0.000 1.335 138 F HN 0.711 nan 8.300 nan 0.000 0.460 139 A N 2.790 125.760 122.820 0.251 0.000 2.396 139 A HA 0.618 4.938 4.320 0.000 0.000 0.279 139 A C -2.502 175.291 177.584 0.349 0.000 1.165 139 A CA -1.451 50.696 52.037 0.183 0.000 0.824 139 A CB -0.780 18.359 19.000 0.233 0.000 1.100 139 A HN 0.517 nan 8.150 nan 0.000 0.516 140 P HA 0.273 nan 4.420 nan 0.000 0.275 140 P C -2.909 174.489 177.300 0.164 0.000 1.228 140 P CA -1.577 61.662 63.100 0.232 0.000 0.786 140 P CB 0.449 32.240 31.700 0.151 0.000 0.927 141 P HA 0.314 nan 4.420 nan 0.000 0.282 141 P C -0.697 176.506 177.300 -0.161 0.000 1.274 141 P CA 0.224 63.246 63.100 -0.130 0.000 0.770 141 P CB 0.728 32.258 31.700 -0.283 0.000 0.867 142 L N 4.146 125.442 121.223 0.121 0.000 2.350 142 L HA 0.605 4.945 4.340 0.000 0.000 0.260 142 L C 0.570 177.400 176.870 -0.067 0.000 1.015 142 L CA -0.915 53.915 54.840 -0.016 0.000 0.821 142 L CB 2.264 44.260 42.059 -0.104 0.000 1.370 142 L HN 0.598 nan 8.230 nan 0.000 0.416 143 H N -1.067 117.705 119.070 -0.497 0.000 2.941 143 H HA 0.691 5.247 4.556 0.000 0.000 0.344 143 H C -1.923 172.943 175.328 -0.770 0.000 1.235 143 H CA -0.980 54.664 56.048 -0.675 0.000 1.149 143 H CB 2.004 31.279 29.762 -0.812 0.000 1.885 143 H HN 0.351 nan 8.280 nan 0.000 0.558 144 Y N -0.327 119.902 120.300 -0.117 0.000 2.457 144 Y HA 0.443 4.993 4.550 0.000 0.000 0.343 144 Y C -0.138 175.566 175.900 -0.327 0.000 0.994 144 Y CA -0.898 57.083 58.100 -0.199 0.000 1.031 144 Y CB 2.766 41.252 38.460 0.044 0.000 1.246 144 Y HN 0.824 nan 8.280 nan 0.000 0.449 145 T N 3.098 117.395 114.554 -0.429 0.000 2.863 145 T HA 0.805 5.155 4.350 0.000 0.000 0.285 145 T C -1.604 172.582 174.700 -0.856 0.000 1.009 145 T CA -0.507 61.340 62.100 -0.422 0.000 0.989 145 T CB 0.408 69.121 68.868 -0.257 0.000 1.004 145 T HN 0.387 nan 8.240 nan 0.000 0.455 146 F N 1.347 121.184 119.950 -0.189 0.000 2.588 146 F HA 0.619 5.146 4.527 0.000 0.000 0.310 146 F C 0.237 175.915 175.800 -0.204 0.000 1.082 146 F CA -0.733 57.131 58.000 -0.227 0.000 0.929 146 F CB 2.895 41.815 39.000 -0.133 0.000 1.254 146 F HN 0.392 nan 8.300 nan 0.000 0.455 147 T N 1.240 115.764 114.554 -0.050 0.000 2.928 147 T HA 0.392 4.742 4.350 0.000 0.000 0.296 147 T C -1.159 173.547 174.700 0.010 0.000 1.000 147 T CA -0.894 61.193 62.100 -0.022 0.000 0.989 147 T CB 1.443 70.289 68.868 -0.035 0.000 1.005 147 T HN 0.593 nan 8.240 nan 0.000 0.442 148 D N 1.758 122.167 120.400 0.015 0.000 2.478 148 D HA 0.570 5.210 4.640 0.000 0.000 0.263 148 D C 1.452 177.758 176.300 0.011 0.000 1.153 148 D CA -0.794 53.210 54.000 0.007 0.000 1.038 148 D CB 0.455 41.248 40.800 -0.011 0.000 1.120 148 D HN 0.415 nan 8.370 nan 0.000 0.564 149 A N -0.245 122.576 122.820 0.002 0.000 2.070 149 A HA -0.108 4.212 4.320 0.000 0.000 0.220 149 A C 1.953 179.542 177.584 0.008 0.000 1.159 149 A CA 1.891 53.933 52.037 0.007 0.000 0.656 149 A CB -1.118 17.880 19.000 -0.004 0.000 0.800 149 A HN 0.610 nan 8.150 nan 0.000 0.453 150 S N -2.098 113.604 115.700 0.003 0.000 2.522 150 S HA 0.333 4.803 4.470 0.000 0.000 0.227 150 S C 1.504 176.109 174.600 0.009 0.000 0.986 150 S CA 1.189 59.391 58.200 0.003 0.000 0.929 150 S CB -0.253 62.947 63.200 -0.001 0.000 0.769 150 S HN 1.867 nan 8.310 nan 0.000 0.529 151 G N 0.663 109.472 108.800 0.015 0.000 2.194 151 G HA2 -0.266 3.694 3.960 0.000 0.000 0.236 151 G HA3 -0.266 3.694 3.960 0.000 0.000 0.236 151 G C -0.168 174.743 174.900 0.018 0.000 0.987 151 G CA 0.129 45.241 45.100 0.020 0.000 0.635 151 G HN 0.692 nan 8.290 nan 0.000 0.520 152 E N 1.108 121.315 120.200 0.012 0.000 2.344 152 E HA 0.512 4.862 4.350 0.000 0.000 0.270 152 E C -0.064 176.543 176.600 0.011 0.000 1.021 152 E CA 0.166 56.572 56.400 0.009 0.000 0.887 152 E CB 0.368 30.070 29.700 0.004 0.000 0.997 152 E HN 0.203 nan 8.360 nan 0.000 0.429 153 S N 3.597 119.301 115.700 0.007 0.000 2.578 153 S HA 0.619 5.089 4.470 0.000 0.000 0.301 153 S C -0.323 174.268 174.600 -0.015 0.000 1.091 153 S CA -0.790 57.410 58.200 -0.000 0.000 1.032 153 S CB 0.930 64.128 63.200 -0.002 0.000 1.064 153 S HN 0.540 nan 8.310 nan 0.000 0.508 154 I N -1.436 119.133 120.570 -0.002 0.000 2.969 154 I HA 0.848 5.018 4.170 0.000 0.000 0.307 154 I C -1.460 174.651 176.117 -0.010 0.000 1.149 154 I CA -1.153 60.145 61.300 -0.003 0.000 1.008 154 I CB 1.931 39.963 38.000 0.053 0.000 1.232 154 I HN 0.290 nan 8.210 nan 0.000 0.435 155 V N 4.783 124.674 119.914 -0.038 0.000 2.604 155 V HA 0.542 4.662 4.120 0.000 0.000 0.305 155 V C -0.228 175.933 176.094 0.113 0.000 1.043 155 V CA -0.438 61.850 62.300 -0.021 0.000 0.888 155 V CB 2.002 33.738 31.823 -0.145 0.000 0.995 155 V HN 0.524 nan 8.190 nan 0.000 0.429 156 I N 3.784 124.459 120.570 0.176 0.000 2.418 156 I HA 0.509 4.679 4.170 0.000 0.000 0.287 156 I C -0.446 175.828 176.117 0.261 0.000 1.008 156 I CA -0.413 61.035 61.300 0.247 0.000 1.104 156 I CB 1.988 40.179 38.000 0.318 0.000 1.264 156 I HN 0.623 nan 8.210 nan 0.000 0.438 157 E N 7.837 128.172 120.200 0.226 0.000 2.185 157 E HA 0.295 4.645 4.350 0.000 0.000 0.261 157 E C -2.439 174.346 176.600 0.308 0.000 0.879 157 E CA -1.806 54.695 56.400 0.168 0.000 0.756 157 E CB 2.149 31.903 29.700 0.090 0.000 1.152 157 E HN 0.281 nan 8.360 nan 0.000 0.416 158 P HA 0.096 nan 4.420 nan 0.000 0.252 158 P C -0.830 176.679 177.300 0.349 0.000 1.727 158 P CA -0.167 63.164 63.100 0.384 0.000 1.134 158 P CB 0.358 32.358 31.700 0.501 0.000 1.876 159 D N 1.519 122.107 120.400 0.314 0.000 2.383 159 D HA 0.081 4.721 4.640 0.000 0.000 0.248 159 D C 1.420 177.814 176.300 0.156 0.000 1.170 159 D CA -0.447 53.715 54.000 0.271 0.000 0.977 159 D CB 1.376 42.344 40.800 0.281 0.000 1.120 159 D HN 0.127 nan 8.370 nan 0.000 0.481 160 K N -0.361 120.101 120.400 0.104 0.000 2.103 160 K HA -0.139 4.181 4.320 0.000 0.000 0.207 160 K C 1.449 178.090 176.600 0.068 0.000 1.048 160 K CA 1.450 57.767 56.287 0.049 0.000 0.930 160 K CB -0.034 32.472 32.500 0.009 0.000 0.716 160 K HN 0.509 nan 8.250 nan 0.000 0.444 161 T N -2.391 112.217 114.554 0.090 0.000 3.148 161 T HA 0.290 4.640 4.350 0.000 0.000 0.253 161 T C 0.749 175.503 174.700 0.091 0.000 1.134 161 T CA 0.150 62.300 62.100 0.083 0.000 1.051 161 T CB 0.277 69.196 68.868 0.085 0.000 0.959 161 T HN 0.418 nan 8.240 nan 0.000 0.525 162 G N 1.288 110.155 108.800 0.112 0.000 2.353 162 G HA2 0.083 4.043 3.960 0.000 0.000 0.615 162 G HA3 0.083 4.043 3.960 0.000 0.000 0.615 162 G C -0.949 174.041 174.900 0.149 0.000 1.280 162 G CA -0.594 44.577 45.100 0.119 0.000 1.000 162 G HN 0.739 nan 8.290 nan 0.000 0.516 163 I N 0.689 121.347 120.570 0.147 0.000 2.496 163 I HA 0.565 4.735 4.170 0.000 0.000 0.285 163 I C -0.099 176.100 176.117 0.137 0.000 1.080 163 I CA 0.189 61.590 61.300 0.169 0.000 1.404 163 I CB 0.681 38.784 38.000 0.171 0.000 1.403 163 I HN 0.523 nan 8.210 nan 0.000 0.539 164 T N 8.588 123.241 114.554 0.166 0.000 2.771 164 T HA 0.535 4.885 4.350 0.000 0.000 0.281 164 T C -0.031 174.733 174.700 0.108 0.000 0.982 164 T CA -0.292 61.883 62.100 0.125 0.000 0.978 164 T CB 1.126 70.114 68.868 0.200 0.000 0.930 164 T HN 0.448 nan 8.240 nan 0.000 0.447 165 I N 3.600 124.164 120.570 -0.009 0.000 2.377 165 I HA 0.312 4.482 4.170 0.000 0.000 0.293 165 I C 0.113 176.121 176.117 -0.180 0.000 0.987 165 I CA -0.817 60.474 61.300 -0.016 0.000 1.185 165 I CB 1.048 39.041 38.000 -0.013 0.000 1.341 165 I HN 0.510 nan 8.210 nan 0.000 0.455 166 H N 6.699 125.773 119.070 0.007 0.000 2.511 166 H HA 0.488 5.044 4.556 0.000 0.000 0.328 166 H C -0.593 174.684 175.328 -0.086 0.000 1.044 166 H CA -0.730 55.294 56.048 -0.040 0.000 1.212 166 H CB 1.539 31.232 29.762 -0.115 0.000 1.428 166 H HN 0.406 nan 8.280 nan 0.000 0.483 167 R N 1.861 122.380 120.500 0.031 0.000 2.598 167 R HA 0.188 4.528 4.340 0.000 0.000 0.279 167 R C 0.110 176.419 176.300 0.015 0.000 0.984 167 R CA -1.010 55.095 56.100 0.008 0.000 0.999 167 R CB 1.593 31.895 30.300 0.003 0.000 1.114 167 R HN 0.617 nan 8.270 nan 0.000 0.493 168 K N 0.659 121.061 120.400 0.003 0.000 3.257 168 K HA -0.185 4.135 4.320 0.000 0.000 0.270 168 K C -0.057 176.558 176.600 0.026 0.000 0.984 168 K CA 0.965 57.261 56.287 0.015 0.000 0.739 168 K CB -1.195 31.321 32.500 0.027 0.000 1.351 168 K HN 0.925 nan 8.250 nan 0.000 0.463 169 T N -2.311 112.230 114.554 -0.021 0.000 2.771 169 T HA 0.323 4.673 4.350 0.000 0.000 0.290 169 T C 1.567 176.319 174.700 0.087 0.000 1.005 169 T CA -0.163 61.926 62.100 -0.017 0.000 0.944 169 T CB 0.562 69.228 68.868 -0.337 0.000 1.147 169 T HN 0.387 nan 8.240 nan 0.000 0.534 170 I N -2.254 118.444 120.570 0.214 0.000 3.444 170 I HA 0.386 4.556 4.170 0.000 0.000 0.287 170 I C 1.345 177.498 176.117 0.059 0.000 1.302 170 I CA 0.006 61.383 61.300 0.129 0.000 1.368 170 I CB -1.268 36.815 38.000 0.138 0.000 1.048 170 I HN 1.003 nan 8.210 nan 0.000 0.487 171 G N 1.459 110.294 108.800 0.059 0.000 2.314 171 G HA2 -0.176 3.784 3.960 0.000 0.000 0.292 171 G HA3 -0.176 3.784 3.960 0.000 0.000 0.292 171 G C -0.204 174.702 174.900 0.010 0.000 1.059 171 G CA 0.288 45.414 45.100 0.042 0.000 0.982 171 G HN 0.428 nan 8.290 nan 0.000 0.505 172 V N 0.495 120.403 119.914 -0.011 0.000 2.888 172 V HA 0.869 4.989 4.120 0.000 0.000 0.309 172 V C 0.061 176.109 176.094 -0.076 0.000 1.114 172 V CA -0.638 61.540 62.300 -0.204 0.000 0.940 172 V CB 2.333 33.783 31.823 -0.623 0.000 1.021 172 V HN 0.570 nan 8.190 nan 0.000 0.426 173 M N 3.309 122.867 119.600 -0.069 0.000 2.365 173 M HA 0.506 4.986 4.480 0.000 0.000 0.288 173 M C -0.103 176.252 176.300 0.091 0.000 1.152 173 M CA -0.142 55.237 55.300 0.131 0.000 0.948 173 M CB 2.498 35.118 32.600 0.034 0.000 1.729 173 M HN 0.972 nan 8.290 nan 0.000 0.487 174 T N 1.161 115.851 114.554 0.226 0.000 1.850 174 T HA 0.902 5.252 4.350 0.000 0.000 0.176 174 T C 0.346 175.276 174.700 0.383 0.000 0.702 174 T CA 0.268 62.496 62.100 0.213 0.000 1.184 174 T CB 0.252 69.228 68.868 0.179 0.000 3.221 174 T HN 0.751 nan 8.240 nan 0.000 0.405 175 A N 0.813 123.837 122.820 0.340 0.000 3.120 175 A HA 0.825 5.145 4.320 0.000 0.000 0.213 175 A C 0.281 178.037 177.584 0.288 0.000 1.202 175 A CA -0.617 51.617 52.037 0.330 0.000 0.876 175 A CB 0.247 19.415 19.000 0.280 0.000 1.456 175 A HN 0.670 nan 8.150 nan 0.000 0.530 176 S N 1.692 117.498 115.700 0.176 0.000 2.580 176 S HA 0.350 4.820 4.470 0.000 0.000 0.266 176 S C -1.963 172.627 174.600 -0.016 0.000 1.354 176 S CA -0.431 57.771 58.200 0.002 0.000 1.008 176 S CB -0.005 63.167 63.200 -0.045 0.000 0.898 176 S HN 0.587 nan 8.310 nan 0.000 0.555 177 P HA 0.281 nan 4.420 nan 0.000 0.333 177 P C 0.362 177.369 177.300 -0.489 0.000 1.315 177 P CA -0.443 62.058 63.100 -0.998 0.000 0.746 177 P CB -0.115 30.880 31.700 -1.174 0.000 1.575 178 G N -2.003 106.480 108.800 -0.529 0.000 2.651 178 G HA2 -0.028 3.932 3.960 0.000 0.000 0.260 178 G HA3 -0.028 3.932 3.960 0.000 0.000 0.260 178 G C 0.318 175.299 174.900 0.135 0.000 1.216 178 G CA -0.169 44.953 45.100 0.037 0.000 0.913 178 G HN 0.462 nan 8.290 nan 0.000 0.535 179 Y N -0.618 119.705 120.300 0.038 0.000 2.181 179 Y HA -0.153 4.397 4.550 0.000 0.000 0.288 179 Y C 2.697 178.487 175.900 -0.185 0.000 1.146 179 Y CA 2.510 60.565 58.100 -0.075 0.000 1.164 179 Y CB -0.012 38.299 38.460 -0.249 0.000 0.982 179 Y HN 0.730 nan 8.280 nan 0.000 0.515 180 E N -0.853 119.188 120.200 -0.265 0.000 2.118 180 E HA -0.298 4.052 4.350 0.000 0.000 0.195 180 E C 2.013 178.489 176.600 -0.207 0.000 0.992 180 E CA 1.514 57.797 56.400 -0.195 0.000 0.804 180 E CB -0.622 29.123 29.700 0.076 0.000 0.741 180 E HN 0.670 nan 8.360 nan 0.000 0.458 181 W N 0.968 122.088 121.300 -0.300 0.000 2.355 181 W HA -0.215 4.445 4.660 0.000 0.000 0.309 181 W C 2.216 178.459 176.519 -0.460 0.000 1.206 181 W CA 1.991 59.131 57.345 -0.341 0.000 1.284 181 W CB -0.209 29.017 29.460 -0.390 0.000 1.145 181 W HN 0.215 nan 8.180 nan 0.000 0.502 182 H N -0.496 118.412 119.070 -0.270 0.000 2.353 182 H HA -0.188 4.368 4.556 0.000 0.000 0.300 182 H C 2.056 176.899 175.328 -0.809 0.000 1.090 182 H CA 2.004 57.614 56.048 -0.730 0.000 1.327 182 H CB -0.814 27.964 29.762 -1.640 0.000 1.383 182 H HN 0.382 nan 8.280 nan 0.000 0.508 183 Q N 0.436 119.836 119.800 -0.667 0.000 2.124 183 Q HA -0.123 4.218 4.340 0.000 0.000 0.202 183 Q C 1.893 177.726 176.000 -0.278 0.000 0.977 183 Q CA 1.862 57.397 55.803 -0.446 0.000 0.850 183 Q CB 0.190 28.609 28.738 -0.532 0.000 0.901 183 Q HN 0.300 nan 8.270 nan 0.000 0.429 184 T N 0.637 114.982 114.554 -0.348 0.000 2.777 184 T HA -0.147 4.203 4.350 0.000 0.000 0.266 184 T C 1.491 175.976 174.700 -0.359 0.000 1.040 184 T CA 1.261 63.170 62.100 -0.318 0.000 1.141 184 T CB -0.395 68.259 68.868 -0.357 0.000 0.868 184 T HN 0.450 nan 8.240 nan 0.000 0.444 185 N N 0.862 119.216 118.700 -0.577 0.000 2.205 185 N HA -0.088 4.652 4.740 0.000 0.000 0.186 185 N C 1.830 177.330 175.510 -0.017 0.000 1.015 185 N CA 0.767 53.545 53.050 -0.453 0.000 0.862 185 N CB -0.210 37.829 38.487 -0.747 0.000 0.986 185 N HN 0.358 nan 8.380 nan 0.000 0.429 186 L N 0.705 121.939 121.223 0.018 0.000 2.137 186 L HA -0.201 4.139 4.340 0.000 0.000 0.213 186 L C 2.424 179.460 176.870 0.277 0.000 1.085 186 L CA 1.272 56.261 54.840 0.248 0.000 0.760 186 L CB -0.374 41.772 42.059 0.145 0.000 0.893 186 L HN 0.180 nan 8.230 nan 0.000 0.434 187 R N -0.150 120.405 120.500 0.091 0.000 2.148 187 R HA -0.052 4.288 4.340 0.000 0.000 0.227 187 R C 2.287 178.592 176.300 0.008 0.000 1.103 187 R CA 0.974 57.105 56.100 0.050 0.000 0.983 187 R CB -0.355 29.931 30.300 -0.024 0.000 0.874 187 R HN 0.343 nan 8.270 nan 0.000 0.451 188 A N -0.223 122.575 122.820 -0.036 0.000 2.209 188 A HA -0.083 4.238 4.320 0.000 0.000 0.212 188 A C 0.615 177.846 177.584 -0.587 0.000 1.158 188 A CA 0.805 52.655 52.037 -0.312 0.000 0.742 188 A CB -0.101 18.649 19.000 -0.417 0.000 0.790 188 A HN 0.360 nan 8.150 nan 0.000 0.472 189 Y N -0.866 119.406 120.300 -0.046 0.000 2.682 189 Y HA 0.237 4.787 4.550 0.000 0.000 0.251 189 Y C 1.520 177.309 175.900 -0.185 0.000 1.172 189 Y CA -0.460 57.525 58.100 -0.193 0.000 1.186 189 Y CB -0.127 38.099 38.460 -0.389 0.000 1.216 189 Y HN 0.401 nan 8.280 nan 0.000 0.540 190 I N -2.804 117.841 120.570 0.124 0.000 2.756 190 I HA 0.006 4.177 4.170 0.000 0.000 0.262 190 I C 1.946 178.142 176.117 0.133 0.000 1.225 190 I CA 1.551 62.990 61.300 0.233 0.000 1.472 190 I CB -0.292 37.813 38.000 0.175 0.000 1.094 190 I HN 0.202 nan 8.210 nan 0.000 0.454 191 G N 1.410 110.220 108.800 0.017 0.000 2.744 191 G HA2 0.104 4.064 3.960 0.000 0.000 0.211 191 G HA3 0.104 4.064 3.960 0.000 0.000 0.211 191 G C 0.678 175.566 174.900 -0.019 0.000 1.143 191 G CA -0.059 45.039 45.100 -0.003 0.000 0.788 191 G HN 0.257 nan 8.290 nan 0.000 0.534 192 V N 2.178 122.047 119.914 -0.074 0.000 2.415 192 V HA 0.461 4.581 4.120 0.000 0.000 0.267 192 V C 0.616 176.738 176.094 0.048 0.000 1.042 192 V CA 0.364 62.611 62.300 -0.089 0.000 1.000 192 V CB 0.174 31.791 31.823 -0.344 0.000 1.015 192 V HN 0.424 nan 8.190 nan 0.000 0.478 193 T N 2.969 117.521 114.554 -0.003 0.000 2.841 193 T HA 0.506 4.856 4.350 0.000 0.000 0.296 193 T C -2.542 172.022 174.700 -0.227 0.000 1.166 193 T CA -1.794 60.174 62.100 -0.221 0.000 1.007 193 T CB 2.325 71.089 68.868 -0.174 0.000 1.253 193 T HN 0.254 nan 8.240 nan 0.000 0.511 194 P HA 0.146 nan 4.420 nan 0.000 0.233 194 P C -0.327 176.883 177.300 -0.149 0.000 1.167 194 P CA 0.325 63.273 63.100 -0.253 0.000 0.770 194 P CB -0.196 31.329 31.700 -0.291 0.000 0.837 195 N N 0.698 119.319 118.700 -0.131 0.000 2.479 195 N HA 0.256 4.996 4.740 0.000 0.000 0.285 195 N C -2.506 172.970 175.510 -0.057 0.000 1.075 195 N CA -1.820 51.182 53.050 -0.079 0.000 0.967 195 N CB 0.207 38.656 38.487 -0.062 0.000 1.137 195 N HN 0.029 nan 8.380 nan 0.000 0.472 196 P HA 0.152 nan 4.420 nan 0.000 0.271 196 P C -2.436 174.841 177.300 -0.039 0.000 1.218 196 P CA -0.954 62.120 63.100 -0.042 0.000 0.780 196 P CB -0.114 31.563 31.700 -0.038 0.000 0.901 197 P HA 0.169 nan 4.420 nan 0.000 0.274 197 P C -0.262 177.015 177.300 -0.038 0.000 1.231 197 P CA -0.231 62.844 63.100 -0.041 0.000 0.790 197 P CB 0.817 32.487 31.700 -0.050 0.000 0.951 198 Q N 0.742 120.522 119.800 -0.032 0.000 2.392 198 Q HA 0.086 4.426 4.340 0.000 0.000 0.262 198 Q C -0.131 175.849 176.000 -0.033 0.000 1.003 198 Q CA -0.187 55.599 55.803 -0.028 0.000 0.888 198 Q CB 0.353 29.078 28.738 -0.022 0.000 1.260 198 Q HN 0.420 nan 8.270 nan 0.000 0.435 199 D N 1.626 122.008 120.400 -0.029 0.000 2.449 199 D HA 0.151 4.791 4.640 0.000 0.000 0.236 199 D C 0.099 176.383 176.300 -0.027 0.000 1.149 199 D CA 0.497 54.480 54.000 -0.030 0.000 0.878 199 D CB 0.384 41.171 40.800 -0.022 0.000 1.198 199 D HN 0.390 nan 8.370 nan 0.000 0.446 200 I N -3.113 117.440 120.570 -0.028 0.000 3.322 200 I HA 0.573 4.743 4.170 0.000 0.000 0.313 200 I C -0.637 175.469 176.117 -0.019 0.000 1.129 200 I CA -1.170 60.116 61.300 -0.024 0.000 0.963 200 I CB 1.741 39.725 38.000 -0.028 0.000 1.273 200 I HN 0.056 nan 8.210 nan 0.000 0.473 201 M N 1.960 121.551 119.600 -0.015 0.000 2.602 201 M HA 0.537 5.017 4.480 0.000 0.000 0.312 201 M C -1.198 175.095 176.300 -0.011 0.000 1.181 201 M CA -0.537 54.756 55.300 -0.012 0.000 0.910 201 M CB 2.553 35.148 32.600 -0.008 0.000 1.723 201 M HN 0.526 nan 8.290 nan 0.000 0.459 202 M N 1.860 121.455 119.600 -0.009 0.000 2.018 202 M HA 0.418 4.898 4.480 0.000 0.000 0.311 202 M C 0.424 176.722 176.300 -0.004 0.000 0.928 202 M CA -0.056 55.239 55.300 -0.007 0.000 0.911 202 M CB 1.478 34.074 32.600 -0.007 0.000 1.447 202 M HN 1.049 nan 8.290 nan 0.000 0.407 203 G N 3.191 111.988 108.800 -0.004 0.000 2.556 203 G HA2 -0.333 3.627 3.960 0.000 0.000 0.283 203 G HA3 -0.333 3.627 3.960 0.000 0.000 0.283 203 G C -0.054 174.844 174.900 -0.002 0.000 1.177 203 G CA 0.658 45.756 45.100 -0.003 0.000 0.978 203 G HN 0.877 nan 8.290 nan 0.000 0.554 204 D N 0.153 120.553 120.400 -0.001 0.000 2.358 204 D HA 0.434 5.074 4.640 0.000 0.000 0.224 204 D C 0.771 177.072 176.300 0.001 0.000 1.123 204 D CA -0.114 53.886 54.000 -0.001 0.000 0.833 204 D CB 0.352 41.152 40.800 0.000 0.000 0.946 204 D HN 0.541 nan 8.370 nan 0.000 0.505 205 L N 1.340 122.564 121.223 0.001 0.000 2.265 205 L HA 0.298 4.638 4.340 0.000 0.000 0.288 205 L C -0.533 176.337 176.870 -0.000 0.000 1.058 205 L CA -0.321 54.520 54.840 0.002 0.000 0.809 205 L CB 0.698 42.760 42.059 0.004 0.000 1.179 205 L HN -0.084 nan 8.230 nan 0.000 0.429 206 D N 6.121 126.522 120.400 0.001 0.000 2.304 206 D HA 0.346 4.986 4.640 0.000 0.000 0.250 206 D C -0.670 175.628 176.300 -0.002 0.000 1.107 206 D CA 0.093 54.092 54.000 -0.002 0.000 0.885 206 D CB 1.633 42.433 40.800 -0.000 0.000 1.192 206 D HN 0.451 nan 8.370 nan 0.000 0.436 207 L N 1.582 122.798 121.223 -0.012 0.000 2.376 207 L HA 0.357 4.697 4.340 0.000 0.000 0.275 207 L C 0.227 177.076 176.870 -0.035 0.000 0.987 207 L CA -0.431 54.396 54.840 -0.022 0.000 0.828 207 L CB 2.248 44.287 42.059 -0.034 0.000 1.249 207 L HN 0.207 nan 8.230 nan 0.000 0.409 208 T N 2.217 116.750 114.554 -0.035 0.000 2.916 208 T HA 0.671 5.021 4.350 0.000 0.000 0.292 208 T C -2.512 172.140 174.700 -0.080 0.000 1.055 208 T CA -1.347 60.728 62.100 -0.042 0.000 1.009 208 T CB 1.815 70.676 68.868 -0.012 0.000 1.118 208 T HN 0.295 nan 8.240 nan 0.000 0.497 209 P HA 0.228 nan 4.420 nan 0.000 0.270 209 P C 0.293 177.572 177.300 -0.034 0.000 1.223 209 P CA -0.291 62.717 63.100 -0.154 0.000 0.785 209 P CB 0.226 31.870 31.700 -0.092 0.000 0.923 210 F N -0.146 119.800 119.950 -0.007 0.000 2.293 210 F HA 0.108 4.635 4.527 0.000 0.000 0.300 210 F C 1.832 177.626 175.800 -0.009 0.000 1.086 210 F CA 1.443 59.439 58.000 -0.006 0.000 1.375 210 F CB -0.923 38.074 39.000 -0.005 0.000 1.045 210 F HN 0.509 nan 8.300 nan 0.000 0.516 211 G N -1.877 107.017 108.800 0.157 0.000 3.074 211 G HA2 0.282 4.242 3.960 0.000 0.000 0.127 211 G HA3 0.282 4.242 3.960 0.000 0.000 0.127 211 G C -0.719 174.204 174.900 0.038 0.000 1.216 211 G CA -0.449 44.702 45.100 0.085 0.000 1.390 211 G HN -0.118 nan 8.290 nan 0.000 0.676 212 Q N -0.426 119.390 119.800 0.026 0.000 2.486 212 Q HA 0.592 4.932 4.340 0.000 0.000 0.274 212 Q C 0.721 176.720 176.000 -0.002 0.000 1.076 212 Q CA -0.069 55.732 55.803 -0.002 0.000 0.872 212 Q CB 1.275 30.002 28.738 -0.018 0.000 1.383 212 Q HN 1.905 nan 8.270 nan 0.000 0.478 213 G N -0.129 108.658 108.800 -0.022 0.000 2.176 213 G HA2 -0.306 3.654 3.960 0.000 0.000 0.253 213 G HA3 -0.306 3.654 3.960 0.000 0.000 0.253 213 G C 0.741 175.640 174.900 -0.001 0.000 0.979 213 G CA 0.703 45.792 45.100 -0.018 0.000 0.641 213 G HN 0.717 nan 8.290 nan 0.000 0.530 214 A N 0.506 123.315 122.820 -0.017 0.000 2.209 214 A HA 0.470 4.790 4.320 0.000 0.000 0.212 214 A C 2.552 180.124 177.584 -0.021 0.000 1.158 214 A CA 1.791 53.812 52.037 -0.027 0.000 0.742 214 A CB -0.621 18.339 19.000 -0.065 0.000 0.790 214 A HN 1.558 nan 8.150 nan 0.000 0.472 215 G N -0.196 108.592 108.800 -0.019 0.000 2.470 215 G HA2 0.020 3.980 3.960 0.000 0.000 0.220 215 G HA3 0.020 3.980 3.960 0.000 0.000 0.220 215 G C 1.264 176.173 174.900 0.015 0.000 1.121 215 G CA 1.005 46.093 45.100 -0.020 0.000 0.766 215 G HN 0.661 nan 8.290 nan 0.000 0.553 216 G N -0.201 108.637 108.800 0.064 0.000 2.985 216 G HA2 0.250 4.210 3.960 0.000 0.000 0.209 216 G HA3 0.250 4.210 3.960 0.000 0.000 0.209 216 G C 0.569 175.505 174.900 0.060 0.000 1.165 216 G CA -0.419 44.757 45.100 0.127 0.000 0.776 216 G HN 0.385 nan 8.290 nan 0.000 0.541 217 L N 1.061 122.300 121.223 0.025 0.000 2.640 217 L HA 0.399 4.739 4.340 0.000 0.000 0.280 217 L C 1.339 178.213 176.870 0.007 0.000 1.229 217 L CA 1.675 56.521 54.840 0.010 0.000 0.919 217 L CB 0.369 42.418 42.059 -0.016 0.000 1.168 217 L HN 0.367 nan 8.230 nan 0.000 0.496 218 G N 3.397 112.212 108.800 0.025 0.000 2.278 218 G HA2 -0.228 3.732 3.960 0.000 0.000 0.210 218 G HA3 -0.228 3.732 3.960 0.000 0.000 0.210 218 G C -0.160 174.819 174.900 0.132 0.000 1.000 218 G CA -0.049 45.083 45.100 0.054 0.000 0.635 218 G HN 0.773 nan 8.290 nan 0.000 0.495 219 L N 4.211 125.461 121.223 0.046 0.000 2.360 219 L HA 0.605 4.945 4.340 0.000 0.000 0.276 219 L C -1.166 175.675 176.870 -0.049 0.000 1.121 219 L CA -1.609 53.193 54.840 -0.063 0.000 0.845 219 L CB 0.204 42.163 42.059 -0.167 0.000 1.143 219 L HN 0.152 nan 8.230 nan 0.000 0.452 220 P HA 0.279 nan 4.420 nan 0.000 0.277 220 P C -0.031 177.206 177.300 -0.105 0.000 1.240 220 P CA -0.459 62.602 63.100 -0.065 0.000 0.798 220 P CB 1.290 32.953 31.700 -0.061 0.000 0.979 221 G N 0.573 109.308 108.800 -0.108 0.000 3.192 221 G HA2 0.078 4.038 3.960 0.000 0.000 0.239 221 G HA3 0.078 4.038 3.960 0.000 0.000 0.239 221 G C 0.119 174.812 174.900 -0.344 0.000 1.084 221 G CA -0.173 44.820 45.100 -0.179 0.000 0.784 221 G HN 0.654 nan 8.290 nan 0.000 0.540 222 D N -1.029 119.223 120.400 -0.248 0.000 2.384 222 D HA 0.276 4.916 4.640 0.000 0.000 0.244 222 D C 0.115 176.203 176.300 -0.353 0.000 1.251 222 D CA -0.665 53.181 54.000 -0.256 0.000 0.961 222 D CB 0.541 41.305 40.800 -0.061 0.000 1.116 222 D HN -0.041 nan 8.370 nan 0.000 0.484 223 F N -1.003 118.972 119.950 0.043 0.000 2.645 223 F HA 0.164 4.691 4.527 0.000 0.000 0.300 223 F C 0.956 176.785 175.800 0.049 0.000 1.115 223 F CA -0.472 57.555 58.000 0.045 0.000 1.355 223 F CB -0.542 38.484 39.000 0.043 0.000 1.026 223 F HN 0.312 nan 8.300 nan 0.000 0.536 224 T N -1.636 113.014 114.554 0.160 0.000 2.855 224 T HA 0.040 4.391 4.350 0.000 0.000 0.314 224 T C -1.476 173.318 174.700 0.156 0.000 1.077 224 T CA -1.338 60.842 62.100 0.134 0.000 1.095 224 T CB 0.999 69.921 68.868 0.088 0.000 0.987 224 T HN -0.101 nan 8.240 nan 0.000 0.546 225 P HA -0.103 nan 4.420 nan 0.000 0.218 225 P C 1.837 179.316 177.300 0.298 0.000 1.149 225 P CA 1.265 64.495 63.100 0.217 0.000 0.817 225 P CB -0.233 31.601 31.700 0.223 0.000 0.785 226 S N 0.035 115.912 115.700 0.295 0.000 2.368 226 S HA -0.050 4.420 4.470 0.000 0.000 0.224 226 S C 2.202 176.951 174.600 0.248 0.000 1.029 226 S CA 1.092 59.529 58.200 0.395 0.000 0.988 226 S CB -1.458 61.927 63.200 0.307 0.000 0.838 226 S HN 0.136 nan 8.310 nan 0.000 0.462 227 A N 2.418 125.314 122.820 0.127 0.000 1.930 227 A HA 0.044 4.364 4.320 0.000 0.000 0.217 227 A C 2.375 179.971 177.584 0.020 0.000 1.175 227 A CA 0.976 53.020 52.037 0.012 0.000 0.627 227 A CB -0.519 18.462 19.000 -0.032 0.000 0.815 227 A HN 0.517 nan 8.150 nan 0.000 0.443 228 R N -1.956 118.601 120.500 0.095 0.000 2.096 228 R HA -0.110 4.230 4.340 0.000 0.000 0.235 228 R C 1.958 178.302 176.300 0.073 0.000 1.127 228 R CA 1.536 57.692 56.100 0.093 0.000 0.968 228 R CB -0.493 29.896 30.300 0.148 0.000 0.861 228 R HN 0.573 nan 8.270 nan 0.000 0.440 229 F N 1.591 121.526 119.950 -0.024 0.000 2.134 229 F HA -0.127 4.400 4.527 0.000 0.000 0.299 229 F C 1.962 177.725 175.800 -0.061 0.000 1.097 229 F CA 1.334 59.292 58.000 -0.070 0.000 1.264 229 F CB -0.163 38.746 39.000 -0.151 0.000 1.001 229 F HN -0.118 nan 8.300 nan 0.000 0.479 230 L N -0.157 121.189 121.223 0.205 0.000 2.017 230 L HA -0.219 4.121 4.340 0.000 0.000 0.208 230 L C 2.667 179.478 176.870 -0.098 0.000 1.073 230 L CA 1.443 56.319 54.840 0.060 0.000 0.745 230 L CB -0.686 41.226 42.059 -0.245 0.000 0.894 230 L HN 0.029 nan 8.230 nan 0.000 0.432 231 R N -0.519 119.854 120.500 -0.211 0.000 2.081 231 R HA -0.114 4.226 4.340 0.000 0.000 0.235 231 R C 2.245 178.365 176.300 -0.300 0.000 1.131 231 R CA 1.285 57.141 56.100 -0.407 0.000 0.960 231 R CB -0.588 29.561 30.300 -0.252 0.000 0.856 231 R HN 0.210 nan 8.270 nan 0.000 0.436 232 V N 1.131 120.951 119.914 -0.157 0.000 2.358 232 V HA -0.219 3.901 4.120 0.000 0.000 0.246 232 V C 2.493 178.489 176.094 -0.164 0.000 1.047 232 V CA 1.951 64.181 62.300 -0.115 0.000 1.035 232 V CB -0.673 31.049 31.823 -0.168 0.000 0.658 232 V HN 0.387 nan 8.190 nan 0.000 0.452 233 A N -1.171 121.481 122.820 -0.279 0.000 1.873 233 A HA -0.208 4.112 4.320 0.000 0.000 0.215 233 A C 2.076 179.477 177.584 -0.305 0.000 1.186 233 A CA 1.785 53.630 52.037 -0.319 0.000 0.616 233 A CB -0.740 18.049 19.000 -0.352 0.000 0.823 233 A HN 0.554 nan 8.150 nan 0.000 0.442 234 Y N -1.825 118.359 120.300 -0.195 0.000 2.263 234 Y HA -0.186 4.364 4.550 0.000 0.000 0.292 234 Y C 2.212 178.244 175.900 0.221 0.000 1.130 234 Y CA 1.315 59.347 58.100 -0.113 0.000 1.179 234 Y CB -0.335 37.930 38.460 -0.325 0.000 0.998 234 Y HN 0.501 nan 8.280 nan 0.000 0.532 235 W N 0.034 121.432 121.300 0.162 0.000 2.584 235 W HA -0.052 4.609 4.660 0.000 0.000 0.264 235 W C 2.380 178.917 176.519 0.031 0.000 1.264 235 W CA 0.211 57.631 57.345 0.125 0.000 1.306 235 W CB -0.001 29.518 29.460 0.099 0.000 1.110 235 W HN -0.080 nan 8.180 nan 0.000 0.606 236 K N 2.100 122.596 120.400 0.161 0.000 2.097 236 K HA -0.218 4.102 4.320 0.000 0.000 0.205 236 K C 2.021 178.604 176.600 -0.028 0.000 1.050 236 K CA 1.522 57.830 56.287 0.034 0.000 0.938 236 K CB -0.206 32.261 32.500 -0.054 0.000 0.718 236 K HN -0.002 nan 8.250 nan 0.000 0.442 237 K N -0.506 119.818 120.400 -0.125 0.000 2.057 237 K HA -0.174 4.146 4.320 0.000 0.000 0.207 237 K C 1.303 177.711 176.600 -0.321 0.000 1.049 237 K CA 1.635 57.723 56.287 -0.330 0.000 0.931 237 K CB -0.090 32.029 32.500 -0.635 0.000 0.714 237 K HN 0.202 nan 8.250 nan 0.000 0.440 238 Y N 0.415 120.816 120.300 0.169 0.000 2.458 238 Y HA 0.188 4.738 4.550 0.000 0.000 0.254 238 Y C 0.429 176.369 175.900 0.065 0.000 1.120 238 Y CA -0.023 58.161 58.100 0.140 0.000 1.282 238 Y CB 0.273 38.861 38.460 0.214 0.000 1.109 238 Y HN -0.146 nan 8.280 nan 0.000 0.526 239 T N 2.000 116.656 114.554 0.169 0.000 2.916 239 T HA 0.013 4.363 4.350 0.000 0.000 0.303 239 T C 0.153 174.878 174.700 0.041 0.000 1.025 239 T CA -0.384 61.758 62.100 0.070 0.000 1.142 239 T CB 0.335 69.237 68.868 0.056 0.000 0.947 239 T HN 0.183 nan 8.240 nan 0.000 0.544 240 E N 1.959 122.168 120.200 0.014 0.000 2.568 240 E HA -0.053 4.297 4.350 0.000 0.000 0.262 240 E C 0.323 176.921 176.600 -0.003 0.000 0.961 240 E CA 0.309 56.712 56.400 0.005 0.000 0.945 240 E CB 0.470 30.162 29.700 -0.013 0.000 0.924 240 E HN 0.373 nan 8.360 nan 0.000 0.467 241 K N 1.647 122.045 120.400 -0.003 0.000 2.489 241 K HA 0.076 4.396 4.320 0.000 0.000 0.278 241 K C -0.632 175.957 176.600 -0.019 0.000 1.000 241 K CA -0.173 56.107 56.287 -0.012 0.000 1.012 241 K CB 0.488 32.983 32.500 -0.010 0.000 0.903 241 K HN 0.518 nan 8.250 nan 0.000 0.485 242 A N 4.016 126.819 122.820 -0.027 0.000 2.450 242 A HA 0.100 4.420 4.320 0.000 0.000 0.255 242 A C 0.739 178.303 177.584 -0.032 0.000 1.096 242 A CA -0.180 51.835 52.037 -0.038 0.000 0.778 242 A CB 0.351 19.317 19.000 -0.057 0.000 1.031 242 A HN 0.986 nan 8.150 nan 0.000 0.494 243 K N 1.639 122.020 120.400 -0.031 0.000 2.361 243 K HA 0.029 4.349 4.320 0.000 0.000 0.196 243 K C 0.194 176.779 176.600 -0.026 0.000 1.039 243 K CA 1.160 57.432 56.287 -0.025 0.000 1.001 243 K CB -0.028 32.459 32.500 -0.021 0.000 0.795 243 K HN 0.809 nan 8.250 nan 0.000 0.495 244 N N -1.188 117.490 118.700 -0.037 0.000 3.277 244 N HA -0.012 4.728 4.740 0.000 0.000 0.278 244 N C -0.029 175.447 175.510 -0.056 0.000 1.544 244 N CA -0.852 52.177 53.050 -0.036 0.000 0.869 244 N CB 0.794 39.263 38.487 -0.029 0.000 1.584 244 N HN -0.002 nan 8.380 nan 0.000 0.564 245 E N -0.585 119.585 120.200 -0.049 0.000 2.051 245 E HA -0.177 4.173 4.350 0.000 0.000 0.192 245 E C 0.712 177.217 176.600 -0.158 0.000 0.991 245 E CA 2.164 58.519 56.400 -0.074 0.000 0.799 245 E CB -0.257 29.436 29.700 -0.012 0.000 0.748 245 E HN 0.649 nan 8.360 nan 0.000 0.449 246 T N 0.862 115.336 114.554 -0.132 0.000 2.746 246 T HA -0.142 4.208 4.350 0.000 0.000 0.267 246 T C 1.529 176.110 174.700 -0.199 0.000 1.039 246 T CA 1.418 63.408 62.100 -0.183 0.000 1.142 246 T CB -0.203 68.604 68.868 -0.102 0.000 0.866 246 T HN 0.276 nan 8.240 nan 0.000 0.444 247 E N 0.350 120.471 120.200 -0.132 0.000 2.204 247 E HA -0.063 4.287 4.350 0.000 0.000 0.195 247 E C 2.499 179.012 176.600 -0.145 0.000 0.990 247 E CA 0.756 57.090 56.400 -0.111 0.000 0.821 247 E CB -0.294 29.365 29.700 -0.068 0.000 0.750 247 E HN 0.552 nan 8.360 nan 0.000 0.477 248 G N 1.048 109.744 108.800 -0.172 0.000 2.421 248 G HA2 -0.234 3.726 3.960 0.000 0.000 0.216 248 G HA3 -0.234 3.726 3.960 0.000 0.000 0.216 248 G C 1.744 176.450 174.900 -0.324 0.000 1.171 248 G CA 0.701 45.684 45.100 -0.195 0.000 0.775 248 G HN 0.118 nan 8.290 nan 0.000 0.543 249 V N 0.900 120.524 119.914 -0.483 0.000 2.295 249 V HA -0.185 3.935 4.120 0.000 0.000 0.246 249 V C 3.165 178.815 176.094 -0.739 0.000 1.049 249 V CA 2.377 64.195 62.300 -0.803 0.000 1.024 249 V CB -1.003 30.188 31.823 -1.054 0.000 0.648 249 V HN 0.383 nan 8.190 nan 0.000 0.447 250 T N 0.165 114.459 114.554 -0.434 0.000 2.684 250 T HA -0.230 4.120 4.350 0.000 0.000 0.267 250 T C 1.715 176.336 174.700 -0.132 0.000 1.036 250 T CA 2.182 64.130 62.100 -0.253 0.000 1.148 250 T CB -0.516 68.281 68.868 -0.118 0.000 0.863 250 T HN 0.603 nan 8.240 nan 0.000 0.436 251 N N 0.605 119.258 118.700 -0.077 0.000 2.142 251 N HA 0.020 4.760 4.740 0.000 0.000 0.186 251 N C 1.913 177.423 175.510 0.001 0.000 1.023 251 N CA 0.778 53.843 53.050 0.026 0.000 0.852 251 N CB -0.261 38.218 38.487 -0.014 0.000 0.998 251 N HN 0.243 nan 8.380 nan 0.000 0.424 252 L N 0.174 121.322 121.223 -0.126 0.000 2.042 252 L HA -0.179 4.161 4.340 0.000 0.000 0.210 252 L C 1.870 178.788 176.870 0.080 0.000 1.076 252 L CA 1.116 55.901 54.840 -0.091 0.000 0.749 252 L CB -0.340 41.575 42.059 -0.239 0.000 0.893 252 L HN 0.176 nan 8.230 nan 0.000 0.432 253 F N -1.168 118.706 119.950 -0.126 0.000 2.325 253 F HA -0.123 4.404 4.527 0.000 0.000 0.299 253 F C 2.700 178.422 175.800 -0.130 0.000 1.090 253 F CA 0.690 58.599 58.000 -0.152 0.000 1.392 253 F CB -1.074 37.797 39.000 -0.214 0.000 1.053 253 F HN 0.157 nan 8.300 nan 0.000 0.521 254 H N -0.213 118.931 119.070 0.123 0.000 2.357 254 H HA -0.048 4.508 4.556 0.000 0.000 0.301 254 H C 2.505 177.878 175.328 0.075 0.000 1.082 254 H CA 1.566 57.651 56.048 0.062 0.000 1.342 254 H CB -0.434 29.334 29.762 0.010 0.000 1.389 254 H HN 0.223 nan 8.280 nan 0.000 0.511 255 I N 0.525 121.221 120.570 0.209 0.000 2.226 255 I HA -0.244 3.927 4.170 0.000 0.000 0.245 255 I C 2.245 178.474 176.117 0.188 0.000 1.100 255 I CA 0.884 62.303 61.300 0.199 0.000 1.374 255 I CB -0.168 37.923 38.000 0.152 0.000 1.057 255 I HN 0.096 nan 8.210 nan 0.000 0.413 256 L N 0.318 121.626 121.223 0.141 0.000 2.376 256 L HA -0.107 4.233 4.340 0.000 0.000 0.219 256 L C 2.668 179.600 176.870 0.104 0.000 1.133 256 L CA 0.904 55.806 54.840 0.102 0.000 0.816 256 L CB -0.530 41.567 42.059 0.063 0.000 0.933 256 L HN 0.359 nan 8.230 nan 0.000 0.449 257 S N -0.554 115.217 115.700 0.119 0.000 2.419 257 S HA -0.198 4.272 4.470 0.000 0.000 0.235 257 S C 2.117 176.818 174.600 0.168 0.000 1.019 257 S CA 1.278 59.544 58.200 0.110 0.000 0.982 257 S CB -0.531 62.736 63.200 0.112 0.000 0.789 257 S HN 0.551 nan 8.310 nan 0.000 0.490 258 S N 1.162 116.992 115.700 0.215 0.000 2.507 258 S HA 0.038 4.508 4.470 0.000 0.000 0.235 258 S C 1.256 176.014 174.600 0.263 0.000 0.988 258 S CA 0.476 58.831 58.200 0.258 0.000 0.944 258 S CB -0.530 62.908 63.200 0.396 0.000 0.762 258 S HN 1.141 nan 8.310 nan 0.000 0.526 259 V N -1.263 118.811 119.914 0.266 0.000 3.078 259 V HA 0.465 4.585 4.120 0.000 0.000 0.344 259 V C -0.237 176.013 176.094 0.260 0.000 1.409 259 V CA -0.781 61.733 62.300 0.355 0.000 1.146 259 V CB -1.265 30.685 31.823 0.212 0.000 1.126 259 V HN 0.301 nan 8.190 nan 0.000 0.513 260 N N 1.616 120.441 118.700 0.208 0.000 2.430 260 N HA 0.500 5.240 4.740 0.000 0.000 0.265 260 N C -0.633 174.834 175.510 -0.071 0.000 1.100 260 N CA -0.289 52.791 53.050 0.049 0.000 0.961 260 N CB 0.740 39.248 38.487 0.034 0.000 1.075 260 N HN 0.534 nan 8.380 nan 0.000 0.478 261 I N 5.068 125.510 120.570 -0.213 0.000 2.330 261 I HA 0.353 4.523 4.170 0.000 0.000 0.289 261 I C -2.069 174.014 176.117 -0.056 0.000 1.001 261 I CA -2.282 58.728 61.300 -0.482 0.000 1.193 261 I CB 1.653 39.260 38.000 -0.655 0.000 1.345 261 I HN 0.421 nan 8.210 nan 0.000 0.461 262 P HA 0.119 nan 4.420 nan 0.000 0.272 262 P C -0.872 176.494 177.300 0.110 0.000 1.223 262 P CA -0.527 62.694 63.100 0.202 0.000 0.784 262 P CB 0.509 32.283 31.700 0.123 0.000 0.923 263 K N 1.496 121.930 120.400 0.057 0.000 2.416 263 K HA 0.307 4.627 4.320 0.000 0.000 0.283 263 K C 1.228 177.779 176.600 -0.082 0.000 1.037 263 K CA 0.958 57.130 56.287 -0.192 0.000 0.995 263 K CB -0.389 31.810 32.500 -0.502 0.000 0.938 263 K HN 0.828 nan 8.250 nan 0.000 0.475 264 G N 1.015 109.774 108.800 -0.069 0.000 2.259 264 G HA2 -0.313 3.647 3.960 0.000 0.000 0.217 264 G HA3 -0.313 3.647 3.960 0.000 0.000 0.217 264 G C 0.754 175.654 174.900 -0.000 0.000 1.001 264 G CA 0.193 45.273 45.100 -0.033 0.000 0.627 264 G HN 0.558 nan 8.290 nan 0.000 0.501 265 V N -0.758 119.163 119.914 0.011 0.000 3.129 265 V HA 0.571 4.691 4.120 0.000 0.000 0.259 265 V C 0.823 176.953 176.094 0.060 0.000 1.116 265 V CA 1.047 63.380 62.300 0.054 0.000 1.127 265 V CB 0.374 32.264 31.823 0.111 0.000 0.742 265 V HN 0.672 nan 8.190 nan 0.000 0.474 266 V N 2.145 122.065 119.914 0.009 0.000 2.483 266 V HA 0.530 4.650 4.120 0.000 0.000 0.297 266 V C -0.434 175.656 176.094 -0.007 0.000 1.027 266 V CA -0.512 61.797 62.300 0.015 0.000 0.855 266 V CB 1.621 33.440 31.823 -0.008 0.000 0.995 266 V HN 0.322 nan 8.190 nan 0.000 0.424 267 L N 4.141 125.363 121.223 -0.002 0.000 2.334 267 L HA 0.687 5.028 4.340 0.000 0.000 0.276 267 L C 0.782 177.637 176.870 -0.026 0.000 1.014 267 L CA -0.446 54.383 54.840 -0.019 0.000 0.815 267 L CB 2.467 44.518 42.059 -0.014 0.000 1.268 267 L HN 0.801 nan 8.230 nan 0.000 0.428 268 T N -2.634 111.892 114.554 -0.046 0.000 2.810 268 T HA 0.154 4.504 4.350 0.000 0.000 0.277 268 T C 1.027 175.703 174.700 -0.039 0.000 0.973 268 T CA -0.659 61.410 62.100 -0.052 0.000 0.949 268 T CB 0.675 69.492 68.868 -0.085 0.000 1.075 268 T HN 0.463 nan 8.240 nan 0.000 0.537 269 N N 0.805 119.481 118.700 -0.039 0.000 2.258 269 N HA -0.124 4.616 4.740 0.000 0.000 0.187 269 N C 1.457 176.946 175.510 -0.035 0.000 1.012 269 N CA 1.347 54.376 53.050 -0.035 0.000 0.870 269 N CB -0.345 38.119 38.487 -0.039 0.000 0.977 269 N HN 0.705 nan 8.380 nan 0.000 0.434 270 E N -1.097 119.077 120.200 -0.042 0.000 2.478 270 E HA 0.217 4.567 4.350 0.000 0.000 0.194 270 E C 1.255 177.835 176.600 -0.033 0.000 1.045 270 E CA 0.508 56.886 56.400 -0.038 0.000 0.868 270 E CB -0.077 29.596 29.700 -0.044 0.000 0.885 270 E HN 0.296 nan 8.360 nan 0.000 0.505 271 G N 1.138 109.918 108.800 -0.034 0.000 2.159 271 G HA2 -0.354 3.606 3.960 0.000 0.000 0.256 271 G HA3 -0.354 3.606 3.960 0.000 0.000 0.256 271 G C 0.001 174.881 174.900 -0.033 0.000 0.977 271 G CA 0.193 45.276 45.100 -0.028 0.000 0.652 271 G HN 0.237 nan 8.290 nan 0.000 0.531 272 K N 0.952 121.325 120.400 -0.044 0.000 2.295 272 K HA 0.432 4.752 4.320 0.000 0.000 0.270 272 K C 0.321 176.892 176.600 -0.048 0.000 1.011 272 K CA 0.161 56.419 56.287 -0.049 0.000 0.953 272 K CB 0.604 33.059 32.500 -0.075 0.000 0.956 272 K HN 0.097 nan 8.250 nan 0.000 0.477 273 T N 2.128 116.665 114.554 -0.028 0.000 2.761 273 T HA 0.021 4.371 4.350 0.000 0.000 0.296 273 T C -0.431 174.303 174.700 0.057 0.000 0.934 273 T CA -0.281 61.816 62.100 -0.004 0.000 1.091 273 T CB 0.418 69.263 68.868 -0.039 0.000 0.896 273 T HN 0.439 nan 8.240 nan 0.000 0.515 274 D N 3.343 123.747 120.400 0.006 0.000 2.373 274 D HA 0.375 5.015 4.640 0.000 0.000 0.227 274 D C -0.797 175.503 176.300 -0.001 0.000 1.091 274 D CA -0.584 53.383 54.000 -0.054 0.000 0.840 274 D CB 0.218 40.944 40.800 -0.123 0.000 1.060 274 D HN 0.548 nan 8.370 nan 0.000 0.502 275 Y N -0.481 119.725 120.300 -0.156 0.000 2.644 275 Y HA 0.575 5.126 4.550 0.000 0.000 0.338 275 Y C -0.571 175.266 175.900 -0.105 0.000 1.119 275 Y CA -1.361 56.641 58.100 -0.163 0.000 1.060 275 Y CB 0.666 38.982 38.460 -0.240 0.000 1.294 275 Y HN 0.011 nan 8.280 nan 0.000 0.472 276 T N 3.269 117.816 114.554 -0.011 0.000 2.775 276 T HA 0.256 4.606 4.350 0.000 0.000 0.287 276 T C 1.273 175.966 174.700 -0.012 0.000 0.909 276 T CA 0.082 62.136 62.100 -0.076 0.000 1.081 276 T CB -0.376 68.481 68.868 -0.019 0.000 0.891 276 T HN 0.673 nan 8.240 nan 0.000 0.544 277 I N 2.434 122.847 120.570 -0.263 0.000 2.286 277 I HA 0.019 4.190 4.170 0.000 0.000 0.245 277 I C 0.579 176.735 176.117 0.065 0.000 1.104 277 I CA 0.944 62.192 61.300 -0.087 0.000 1.397 277 I CB 0.044 37.987 38.000 -0.095 0.000 1.072 277 I HN 0.682 nan 8.210 nan 0.000 0.417 278 Y N -1.783 118.464 120.300 -0.087 0.000 2.656 278 Y HA 0.609 5.159 4.550 0.000 0.000 0.334 278 Y C -1.099 174.725 175.900 -0.127 0.000 1.179 278 Y CA -1.565 56.441 58.100 -0.158 0.000 1.050 278 Y CB 0.817 39.115 38.460 -0.270 0.000 1.308 278 Y HN -0.348 nan 8.280 nan 0.000 0.456 279 T N 2.403 116.968 114.554 0.018 0.000 2.841 279 T HA 0.649 4.999 4.350 0.000 0.000 0.285 279 T C -0.928 173.798 174.700 0.045 0.000 0.991 279 T CA -0.709 61.291 62.100 -0.166 0.000 0.966 279 T CB 1.162 69.684 68.868 -0.577 0.000 0.962 279 T HN 0.900 nan 8.240 nan 0.000 0.438 280 S N 1.428 117.286 115.700 0.264 0.000 2.600 280 S HA 0.961 5.431 4.470 0.000 0.000 0.300 280 S C -0.716 174.081 174.600 0.328 0.000 1.087 280 S CA -0.993 57.395 58.200 0.314 0.000 0.965 280 S CB 2.052 65.428 63.200 0.295 0.000 1.089 280 S HN 1.054 nan 8.310 nan 0.000 0.496 281 A N 2.175 125.099 122.820 0.174 0.000 2.515 281 A HA 0.901 5.221 4.320 0.000 0.000 0.296 281 A C -0.631 176.977 177.584 0.040 0.000 1.094 281 A CA -1.061 50.983 52.037 0.012 0.000 0.718 281 A CB 1.631 20.458 19.000 -0.289 0.000 1.307 281 A HN 1.250 nan 8.150 nan 0.000 0.408 282 M N 0.026 119.721 119.600 0.158 0.000 2.575 282 M HA 0.679 5.159 4.480 0.000 0.000 0.284 282 M C -1.367 175.079 176.300 0.243 0.000 1.253 282 M CA -0.496 54.966 55.300 0.270 0.000 0.861 282 M CB 1.379 34.214 32.600 0.391 0.000 1.733 282 M HN 0.806 nan 8.290 nan 0.000 0.462 283 C N 1.584 121.028 119.300 0.240 0.000 2.369 283 C HA 0.807 5.267 4.460 0.000 0.000 0.322 283 C C 1.490 176.560 174.990 0.134 0.000 1.258 283 C CA 0.398 59.518 59.018 0.171 0.000 1.487 283 C CB 0.963 28.810 27.740 0.179 0.000 2.165 283 C HN 1.082 nan 8.230 nan 0.000 0.483 284 A N 3.518 126.401 122.820 0.105 0.000 1.877 284 A HA -0.139 4.181 4.320 0.000 0.000 0.216 284 A C 1.907 179.523 177.584 0.053 0.000 1.186 284 A CA 1.779 53.861 52.037 0.075 0.000 0.620 284 A CB -0.439 18.595 19.000 0.056 0.000 0.822 284 A HN 0.913 nan 8.150 nan 0.000 0.443 285 Q N 0.066 119.895 119.800 0.048 0.000 2.123 285 Q HA -0.063 4.277 4.340 0.000 0.000 0.199 285 Q C 2.357 178.380 176.000 0.038 0.000 0.966 285 Q CA 1.923 57.746 55.803 0.034 0.000 0.845 285 Q CB -0.246 28.509 28.738 0.028 0.000 0.907 285 Q HN 0.815 nan 8.270 nan 0.000 0.439 286 S N -0.981 114.752 115.700 0.055 0.000 2.503 286 S HA 0.112 4.582 4.470 0.000 0.000 0.217 286 S C 0.418 175.046 174.600 0.046 0.000 0.999 286 S CA 0.118 58.349 58.200 0.051 0.000 0.914 286 S CB 0.213 63.454 63.200 0.069 0.000 0.782 286 S HN 0.182 nan 8.310 nan 0.000 0.520 287 K N 1.082 121.521 120.400 0.064 0.000 3.088 287 K HA -0.115 4.205 4.320 0.000 0.000 0.273 287 K C -1.019 175.611 176.600 0.051 0.000 1.111 287 K CA 0.792 57.121 56.287 0.070 0.000 0.803 287 K CB -2.282 30.250 32.500 0.054 0.000 1.226 287 K HN 0.444 nan 8.250 nan 0.000 0.485 288 N N 0.539 119.255 118.700 0.028 0.000 2.518 288 N HA 0.214 4.954 4.740 0.000 0.000 0.283 288 N C -0.822 174.629 175.510 -0.098 0.000 1.119 288 N CA -0.225 52.749 53.050 -0.125 0.000 0.983 288 N CB 0.592 38.913 38.487 -0.276 0.000 1.139 288 N HN 0.155 nan 8.380 nan 0.000 0.465 289 Y N 1.978 122.091 120.300 -0.312 0.000 2.352 289 Y HA 0.402 4.953 4.550 0.000 0.000 0.339 289 Y C -1.267 174.494 175.900 -0.231 0.000 0.992 289 Y CA -0.689 57.339 58.100 -0.121 0.000 1.100 289 Y CB 0.670 39.121 38.460 -0.014 0.000 1.192 289 Y HN 0.424 nan 8.280 nan 0.000 0.458 290 Y N 6.308 126.427 120.300 -0.302 0.000 2.499 290 Y HA 0.619 5.169 4.550 0.000 0.000 0.347 290 Y C -1.006 174.916 175.900 0.037 0.000 0.987 290 Y CA -1.232 56.824 58.100 -0.074 0.000 1.044 290 Y CB 1.780 40.190 38.460 -0.084 0.000 1.245 290 Y HN 0.515 nan 8.280 nan 0.000 0.461 291 F N 0.026 120.055 119.950 0.132 0.000 2.665 291 F HA 0.781 5.308 4.527 0.000 0.000 0.308 291 F C -1.766 174.023 175.800 -0.019 0.000 1.112 291 F CA -1.482 56.548 58.000 0.050 0.000 0.972 291 F CB 1.548 40.533 39.000 -0.025 0.000 1.295 291 F HN 0.432 nan 8.300 nan 0.000 0.440 292 K N 2.728 123.061 120.400 -0.111 0.000 2.395 292 K HA 0.906 5.226 4.320 0.000 0.000 0.245 292 K C -1.944 174.590 176.600 -0.111 0.000 1.017 292 K CA -1.027 55.122 56.287 -0.231 0.000 0.852 292 K CB 2.894 35.216 32.500 -0.298 0.000 1.311 292 K HN 0.831 nan 8.250 nan 0.000 0.452 293 L N 0.569 121.711 121.223 -0.135 0.000 2.309 293 L HA 0.353 4.693 4.340 0.000 0.000 0.261 293 L C 0.806 177.661 176.870 -0.026 0.000 1.021 293 L CA -1.111 53.666 54.840 -0.105 0.000 0.823 293 L CB 1.114 43.080 42.059 -0.154 0.000 1.366 293 L HN 0.714 nan 8.230 nan 0.000 0.423 294 Y N 0.806 121.090 120.300 -0.027 0.000 2.102 294 Y HA -0.310 4.240 4.550 0.000 0.000 0.280 294 Y C 1.669 177.577 175.900 0.012 0.000 1.178 294 Y CA 2.205 60.327 58.100 0.035 0.000 1.146 294 Y CB 0.153 38.718 38.460 0.176 0.000 0.968 294 Y HN 0.593 nan 8.280 nan 0.000 0.504 295 D N -0.652 119.850 120.400 0.170 0.000 2.339 295 D HA 0.016 4.656 4.640 0.000 0.000 0.217 295 D C -0.297 176.007 176.300 0.008 0.000 1.050 295 D CA 0.383 54.442 54.000 0.099 0.000 0.856 295 D CB -0.122 40.781 40.800 0.171 0.000 0.922 295 D HN 0.203 nan 8.370 nan 0.000 0.518 296 N N 0.016 118.693 118.700 -0.038 0.000 2.571 296 N HA -0.014 4.726 4.740 0.000 0.000 0.286 296 N C -0.002 175.441 175.510 -0.111 0.000 1.138 296 N CA -0.194 52.820 53.050 -0.060 0.000 0.859 296 N CB 1.666 40.133 38.487 -0.033 0.000 1.414 296 N HN -0.359 nan 8.380 nan 0.000 0.529 297 S N 2.149 117.782 115.700 -0.112 0.000 2.522 297 S HA 0.083 4.553 4.470 0.000 0.000 0.227 297 S C 0.738 175.270 174.600 -0.114 0.000 0.986 297 S CA 0.275 58.399 58.200 -0.127 0.000 0.929 297 S CB -0.018 63.119 63.200 -0.106 0.000 0.769 297 S HN 0.533 nan 8.310 nan 0.000 0.529 298 R N 1.493 121.930 120.500 -0.105 0.000 2.347 298 R HA 0.263 4.603 4.340 0.000 0.000 0.304 298 R C -0.727 175.484 176.300 -0.148 0.000 1.072 298 R CA -0.232 55.809 56.100 -0.098 0.000 0.980 298 R CB 0.258 30.509 30.300 -0.080 0.000 0.986 298 R HN 0.326 nan 8.270 nan 0.000 0.448 299 I N 3.095 123.605 120.570 -0.100 0.000 2.471 299 I HA 0.021 4.191 4.170 0.000 0.000 0.286 299 I C 0.363 176.372 176.117 -0.180 0.000 1.079 299 I CA 0.352 61.588 61.300 -0.106 0.000 1.398 299 I CB 1.443 39.486 38.000 0.072 0.000 1.403 299 I HN 0.527 nan 8.210 nan 0.000 0.530 300 S N 4.563 120.002 115.700 -0.435 0.000 2.578 300 S HA 0.775 5.245 4.470 0.000 0.000 0.283 300 S C -0.165 174.301 174.600 -0.223 0.000 1.195 300 S CA -0.644 57.314 58.200 -0.404 0.000 1.050 300 S CB 1.699 64.478 63.200 -0.702 0.000 1.012 300 S HN 0.727 nan 8.310 nan 0.000 0.511 301 A N 2.177 124.915 122.820 -0.137 0.000 2.386 301 A HA 0.789 5.109 4.320 0.000 0.000 0.311 301 A C -1.181 176.266 177.584 -0.228 0.000 1.068 301 A CA -0.603 51.301 52.037 -0.221 0.000 0.743 301 A CB 1.149 19.965 19.000 -0.307 0.000 1.258 301 A HN 0.594 nan 8.150 nan 0.000 0.429 302 V N 1.580 121.342 119.914 -0.252 0.000 2.487 302 V HA 0.596 4.716 4.120 0.000 0.000 0.298 302 V C 0.285 176.249 176.094 -0.217 0.000 1.028 302 V CA -0.469 61.636 62.300 -0.326 0.000 0.860 302 V CB 1.849 33.398 31.823 -0.456 0.000 0.991 302 V HN 0.981 nan 8.190 nan 0.000 0.427 303 S N 4.357 119.957 115.700 -0.166 0.000 2.438 303 S HA 0.343 4.813 4.470 0.000 0.000 0.293 303 S C 0.695 175.273 174.600 -0.036 0.000 1.141 303 S CA -0.555 57.592 58.200 -0.089 0.000 1.080 303 S CB 1.113 64.277 63.200 -0.061 0.000 0.978 303 S HN 0.663 nan 8.310 nan 0.000 0.479 304 L N 5.543 126.760 121.223 -0.010 0.000 2.017 304 L HA 0.048 4.388 4.340 0.000 0.000 0.208 304 L C 1.912 178.795 176.870 0.022 0.000 1.073 304 L CA 1.983 56.832 54.840 0.014 0.000 0.745 304 L CB -0.564 41.515 42.059 0.034 0.000 0.894 304 L HN 0.704 nan 8.230 nan 0.000 0.432 305 M N -0.771 118.840 119.600 0.019 0.000 2.562 305 M HA 0.120 4.600 4.480 0.000 0.000 0.257 305 M C 2.061 178.374 176.300 0.021 0.000 1.099 305 M CA 0.971 56.284 55.300 0.022 0.000 1.099 305 M CB -1.653 30.959 32.600 0.020 0.000 1.427 305 M HN 0.404 nan 8.290 nan 0.000 0.489 306 A N -0.389 122.443 122.820 0.020 0.000 2.206 306 A HA 0.025 4.345 4.320 0.000 0.000 0.211 306 A C 0.991 178.597 177.584 0.037 0.000 1.158 306 A CA 0.571 52.623 52.037 0.026 0.000 0.761 306 A CB -0.076 18.938 19.000 0.023 0.000 0.801 306 A HN 0.290 nan 8.150 nan 0.000 0.473 307 E N -0.073 120.151 120.200 0.039 0.000 2.254 307 E HA 0.154 4.504 4.350 0.000 0.000 0.258 307 E C -0.809 175.804 176.600 0.023 0.000 1.033 307 E CA -0.886 55.538 56.400 0.039 0.000 0.893 307 E CB 0.352 30.082 29.700 0.050 0.000 1.204 307 E HN 0.227 nan 8.360 nan 0.000 0.425 308 N N 1.431 120.139 118.700 0.014 0.000 2.415 308 N HA 0.027 4.767 4.740 0.000 0.000 0.250 308 N C 0.518 176.032 175.510 0.006 0.000 1.127 308 N CA 0.113 53.169 53.050 0.010 0.000 0.945 308 N CB -0.028 38.462 38.487 0.004 0.000 1.196 308 N HN 0.393 nan 8.380 nan 0.000 0.499 309 L N 2.233 123.464 121.223 0.014 0.000 2.551 309 L HA -0.016 4.324 4.340 0.000 0.000 0.228 309 L C 0.369 177.250 176.870 0.019 0.000 1.153 309 L CA 0.635 55.485 54.840 0.016 0.000 0.851 309 L CB -0.268 41.813 42.059 0.036 0.000 0.959 309 L HN 0.517 nan 8.230 nan 0.000 0.451 310 N N -1.164 117.547 118.700 0.017 0.000 2.238 310 N HA 0.013 4.753 4.740 0.000 0.000 0.222 310 N C 0.377 175.896 175.510 0.015 0.000 1.133 310 N CA -0.140 52.922 53.050 0.019 0.000 0.854 310 N CB 0.533 39.030 38.487 0.017 0.000 1.041 310 N HN 0.002 nan 8.380 nan 0.000 0.510 311 S N 0.485 116.190 115.700 0.008 0.000 2.561 311 S HA -0.121 4.349 4.470 0.000 0.000 0.294 311 S C 1.365 175.984 174.600 0.032 0.000 1.294 311 S CA 0.039 58.242 58.200 0.006 0.000 1.055 311 S CB 0.821 64.011 63.200 -0.016 0.000 0.819 311 S HN 0.356 nan 8.310 nan 0.000 0.503 312 Q N 1.934 121.753 119.800 0.031 0.000 2.172 312 Q HA -0.064 4.276 4.340 0.000 0.000 0.200 312 Q C -0.224 175.853 176.000 0.129 0.000 0.964 312 Q CA 1.063 56.898 55.803 0.053 0.000 0.855 312 Q CB 0.135 28.884 28.738 0.019 0.000 0.918 312 Q HN 0.718 nan 8.270 nan 0.000 0.444 313 D N -0.451 119.998 120.400 0.081 0.000 2.414 313 D HA 0.308 4.948 4.640 0.000 0.000 0.241 313 D C -0.377 175.882 176.300 -0.068 0.000 1.008 313 D CA -0.541 53.514 54.000 0.093 0.000 1.001 313 D CB 1.314 42.132 40.800 0.030 0.000 1.277 313 D HN 0.083 nan 8.370 nan 0.000 0.538 314 L N 0.879 121.985 121.223 -0.196 0.000 2.485 314 L HA 0.185 4.525 4.340 0.000 0.000 0.275 314 L C 0.229 176.960 176.870 -0.232 0.000 1.207 314 L CA 0.081 54.717 54.840 -0.341 0.000 0.855 314 L CB 0.131 41.952 42.059 -0.396 0.000 1.114 314 L HN 0.142 nan 8.230 nan 0.000 0.485 315 I N 1.833 122.262 120.570 -0.235 0.000 2.354 315 I HA 0.353 4.523 4.170 0.000 0.000 0.292 315 I C 0.274 176.207 176.117 -0.307 0.000 0.989 315 I CA -0.157 60.989 61.300 -0.256 0.000 1.188 315 I CB 1.785 39.676 38.000 -0.182 0.000 1.342 315 I HN 0.649 nan 8.210 nan 0.000 0.457 316 T N 1.915 116.197 114.554 -0.452 0.000 2.916 316 T HA 0.752 5.102 4.350 0.000 0.000 0.292 316 T C -0.824 173.497 174.700 -0.632 0.000 1.055 316 T CA -0.744 61.139 62.100 -0.361 0.000 1.009 316 T CB 1.696 70.428 68.868 -0.226 0.000 1.118 316 T HN 0.180 nan 8.240 nan 0.000 0.497 317 F N 0.406 120.326 119.950 -0.051 0.000 2.585 317 F HA 0.460 4.987 4.527 0.000 0.000 0.319 317 F C 0.127 175.957 175.800 0.049 0.000 1.165 317 F CA -0.976 57.041 58.000 0.028 0.000 0.949 317 F CB 2.055 41.107 39.000 0.086 0.000 1.218 317 F HN 0.482 nan 8.300 nan 0.000 0.453 318 E N 1.443 121.773 120.200 0.216 0.000 2.319 318 E HA 0.121 4.471 4.350 0.000 0.000 0.268 318 E C -0.757 176.078 176.600 0.391 0.000 1.050 318 E CA -0.536 55.966 56.400 0.170 0.000 0.878 318 E CB 0.906 30.661 29.700 0.092 0.000 1.066 318 E HN 0.400 nan 8.360 nan 0.000 0.406 319 W N 1.266 122.641 121.300 0.124 0.000 2.181 319 W HA 0.046 4.706 4.660 0.000 0.000 0.335 319 W C 0.605 177.235 176.519 0.185 0.000 1.310 319 W CA -0.149 57.319 57.345 0.206 0.000 1.226 319 W CB 0.020 29.576 29.460 0.160 0.000 1.155 319 W HN 0.266 nan 8.180 nan 0.000 0.565 320 D N 2.331 122.969 120.400 0.397 0.000 2.454 320 D HA 0.212 4.852 4.640 0.000 0.000 0.225 320 D C 0.616 177.034 176.300 0.196 0.000 1.081 320 D CA -0.456 53.687 54.000 0.239 0.000 0.864 320 D CB 0.478 41.375 40.800 0.162 0.000 1.040 320 D HN 0.197 nan 8.370 nan 0.000 0.517 321 R N 1.957 122.583 120.500 0.210 0.000 2.319 321 R HA 0.090 4.430 4.340 0.000 0.000 0.204 321 R C 0.554 176.926 176.300 0.121 0.000 0.954 321 R CA 0.109 56.320 56.100 0.184 0.000 1.066 321 R CB 0.121 30.556 30.300 0.225 0.000 0.991 321 R HN 0.146 nan 8.270 nan 0.000 0.486 322 K N 0.970 121.427 120.400 0.095 0.000 2.227 322 K HA 0.061 4.381 4.320 0.000 0.000 0.280 322 K C -0.461 176.162 176.600 0.038 0.000 1.041 322 K CA -0.597 55.728 56.287 0.064 0.000 0.905 322 K CB 0.893 33.427 32.500 0.057 0.000 1.068 322 K HN -0.244 nan 8.250 nan 0.000 0.470 323 Q N 3.016 122.830 119.800 0.025 0.000 2.239 323 Q HA -0.089 4.251 4.340 0.000 0.000 0.286 323 Q C -0.949 175.049 176.000 -0.003 0.000 1.102 323 Q CA 0.699 56.502 55.803 -0.001 0.000 0.936 323 Q CB 0.422 29.155 28.738 -0.008 0.000 1.127 323 Q HN 0.421 nan 8.270 nan 0.000 0.380 324 D N 5.155 125.546 120.400 -0.015 0.000 2.483 324 D HA 0.161 4.801 4.640 0.000 0.000 0.220 324 D C -0.755 175.536 176.300 -0.015 0.000 1.173 324 D CA -0.146 53.847 54.000 -0.012 0.000 0.964 324 D CB -0.257 40.531 40.800 -0.019 0.000 1.046 324 D HN 0.560 nan 8.370 nan 0.000 0.517 325 I N 2.751 123.316 120.570 -0.009 0.000 2.331 325 I HA 0.151 4.321 4.170 0.000 0.000 0.292 325 I C 0.833 176.947 176.117 -0.006 0.000 0.998 325 I CA -0.781 60.513 61.300 -0.010 0.000 1.267 325 I CB 1.247 39.242 38.000 -0.007 0.000 1.386 325 I HN 0.001 nan 8.210 nan 0.000 0.476 326 K N 6.871 127.266 120.400 -0.008 0.000 2.312 326 K HA 0.202 4.522 4.320 0.000 0.000 0.287 326 K C -0.485 176.112 176.600 -0.004 0.000 1.062 326 K CA -0.366 55.917 56.287 -0.006 0.000 0.934 326 K CB 0.587 33.083 32.500 -0.007 0.000 1.027 326 K HN 0.535 nan 8.250 nan 0.000 0.478 327 Q N 4.548 124.347 119.800 -0.001 0.000 2.314 327 Q HA 0.140 4.480 4.340 0.000 0.000 0.257 327 Q C 0.568 176.568 176.000 -0.001 0.000 0.975 327 Q CA -0.199 55.604 55.803 -0.001 0.000 0.933 327 Q CB 1.137 29.876 28.738 0.001 0.000 1.195 327 Q HN 0.654 nan 8.270 nan 0.000 0.426 328 L N 1.801 123.023 121.223 -0.001 0.000 2.558 328 L HA 0.056 4.397 4.340 0.000 0.000 0.225 328 L C 0.472 177.342 176.870 -0.001 0.000 1.128 328 L CA 0.195 55.034 54.840 -0.001 0.000 0.868 328 L CB -0.393 41.664 42.059 -0.002 0.000 1.006 328 L HN 0.670 nan 8.230 nan 0.000 0.454 329 N N 0.000 118.700 118.700 -0.000 0.000 1.763 329 N HA 0.000 4.740 4.740 0.000 0.000 0.220 329 N CA 0.000 53.050 53.050 0.001 0.000 0.885 329 N CB 0.000 38.487 38.487 0.000 0.000 1.341 329 N HN 0.000 nan 8.380 nan 0.000 0.667