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 2z71_1_C DATA FIRST_RESID 1 DATA SEQUENCE GSSLSIRTTD DKSLFARTMD FTMEPDSKVI IVPRNYGIRL LEKENVVINN DATA SEQUENCE SYAFVGMGST DITSPVLYDG VNEKGLMGAM LYYATFATYA DEPKKGTRGI DATA SEQUENCE NPVYVISQVL GNCVTVDDVI EKLTSYTLLN EANIILGFAP PLHYTFTDAS DATA SEQUENCE GESIVIEPDK TGITIHRKTI GVMTNSPGYE WHQTNLRAYI GVTPNPPQDI DATA SEQUENCE MMGDLDLTPF GQGAGGLGLP GDFTPSARFL RVAYWKKYTE KAKNETEGVT DATA SEQUENCE NLFHILSSVN IPKGVVLTNE GKTDYTIYTS AMCAQSKNYY FKLYDNSRIS DATA SEQUENCE AVSLMAENLN SQDLITFEWD RKQDIKQLNQ V 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.925 174.900 0.042 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 2 S N -0.629 115.075 115.700 0.007 0.000 2.541 2 S HA 0.866 5.336 4.470 -0.000 0.000 0.280 2 S C -0.385 174.191 174.600 -0.040 0.000 1.112 2 S CA -0.148 58.057 58.200 0.008 0.000 0.925 2 S CB 1.746 64.954 63.200 0.013 0.000 1.067 2 S HN 1.616 nan 8.310 nan 0.000 0.479 3 S N 1.547 117.218 115.700 -0.049 0.000 2.661 3 S HA 0.943 5.413 4.470 -0.000 0.000 0.285 3 S C -1.469 173.070 174.600 -0.101 0.000 1.138 3 S CA -0.965 57.166 58.200 -0.115 0.000 0.855 3 S CB 1.468 64.650 63.200 -0.030 0.000 1.136 3 S HN 1.104 nan 8.310 nan 0.000 0.484 4 L N -1.913 119.212 121.223 -0.164 0.000 2.866 4 L HA 0.809 5.149 4.340 -0.000 0.000 0.262 4 L C -0.518 176.386 176.870 0.056 0.000 0.986 4 L CA -1.041 53.794 54.840 -0.008 0.000 0.925 4 L CB 0.413 42.439 42.059 -0.056 0.000 1.484 4 L HN 1.033 nan 8.230 nan 0.000 0.414 5 S N 1.212 117.035 115.700 0.206 0.000 2.578 5 S HA 0.953 5.423 4.470 -0.000 0.000 0.283 5 S C -0.038 174.611 174.600 0.082 0.000 1.195 5 S CA -0.444 57.881 58.200 0.208 0.000 1.050 5 S CB 1.188 64.523 63.200 0.226 0.000 1.012 5 S HN 1.007 nan 8.310 nan 0.000 0.511 6 I N -0.740 119.864 120.570 0.057 0.000 3.002 6 I HA 0.697 4.867 4.170 -0.000 0.000 0.310 6 I C -0.421 175.712 176.117 0.027 0.000 1.087 6 I CA -1.359 59.955 61.300 0.024 0.000 1.017 6 I CB 1.957 39.956 38.000 -0.001 0.000 1.226 6 I HN 0.562 nan 8.210 nan 0.000 0.443 7 R N 1.592 122.100 120.500 0.014 0.000 2.534 7 R HA 0.516 4.855 4.340 -0.000 0.000 0.301 7 R C -0.371 175.931 176.300 0.003 0.000 0.961 7 R CA -0.357 55.751 56.100 0.014 0.000 0.871 7 R CB 2.214 32.523 30.300 0.014 0.000 1.170 7 R HN 1.014 nan 8.270 nan 0.000 0.446 8 T N -0.846 113.709 114.554 0.002 0.000 2.865 8 T HA 0.168 4.518 4.350 -0.000 0.000 0.302 8 T C 1.045 175.745 174.700 -0.001 0.000 1.078 8 T CA -0.216 61.882 62.100 -0.004 0.000 0.942 8 T CB 0.872 69.735 68.868 -0.008 0.000 1.387 8 T HN 0.474 nan 8.240 nan 0.000 0.557 9 T N 0.553 115.106 114.554 -0.003 0.000 3.037 9 T HA 0.087 4.437 4.350 -0.000 0.000 0.252 9 T C 0.927 175.628 174.700 0.001 0.000 1.073 9 T CA 0.452 62.552 62.100 -0.001 0.000 1.091 9 T CB -0.266 68.601 68.868 -0.002 0.000 0.935 9 T HN 0.859 nan 8.240 nan 0.000 0.488 10 D N 2.197 122.598 120.400 0.001 0.000 2.676 10 D HA -0.001 4.639 4.640 -0.000 0.000 0.239 10 D C -0.360 175.945 176.300 0.008 0.000 1.213 10 D CA -0.166 53.837 54.000 0.004 0.000 0.835 10 D CB -0.919 39.883 40.800 0.004 0.000 1.009 10 D HN 0.160 nan 8.370 nan 0.000 0.479 11 D N 0.082 120.487 120.400 0.008 0.000 2.716 11 D HA -0.174 4.465 4.640 -0.000 0.000 0.239 11 D C -0.537 175.773 176.300 0.015 0.000 1.125 11 D CA 0.707 54.713 54.000 0.010 0.000 0.681 11 D CB -0.890 39.916 40.800 0.009 0.000 1.070 11 D HN 0.517 nan 8.370 nan 0.000 0.432 12 K N 0.387 120.797 120.400 0.017 0.000 2.507 12 K HA 0.375 4.695 4.320 -0.000 0.000 0.252 12 K C -0.617 176.002 176.600 0.032 0.000 0.943 12 K CA -0.415 55.887 56.287 0.026 0.000 0.808 12 K CB 1.907 34.422 32.500 0.025 0.000 1.142 12 K HN -0.152 nan 8.250 nan 0.000 0.426 13 S N 2.898 118.625 115.700 0.045 0.000 2.499 13 S HA 0.497 4.967 4.470 -0.000 0.000 0.279 13 S C -0.794 173.858 174.600 0.086 0.000 1.219 13 S CA -0.539 57.697 58.200 0.059 0.000 1.062 13 S CB 0.354 63.589 63.200 0.060 0.000 0.978 13 S HN 0.327 nan 8.310 nan 0.000 0.489 14 L N 3.488 124.767 121.223 0.092 0.000 2.401 14 L HA 0.646 4.986 4.340 -0.000 0.000 0.266 14 L C -1.017 175.962 176.870 0.182 0.000 0.991 14 L CA -0.481 54.428 54.840 0.116 0.000 0.818 14 L CB 1.747 43.826 42.059 0.033 0.000 1.321 14 L HN 0.648 nan 8.230 nan 0.000 0.413 15 F N 2.720 122.701 119.950 0.052 0.000 2.518 15 F HA 0.868 5.395 4.527 -0.000 0.000 0.323 15 F C -0.606 175.245 175.800 0.084 0.000 1.129 15 F CA -0.565 57.471 58.000 0.060 0.000 0.920 15 F CB 1.371 40.418 39.000 0.078 0.000 1.160 15 F HN 0.503 nan 8.300 nan 0.000 0.440 16 A N 5.524 127.976 122.820 -0.614 0.000 2.380 16 A HA 0.976 5.296 4.320 -0.000 0.000 0.315 16 A C -1.252 175.903 177.584 -0.714 0.000 1.101 16 A CA -0.915 50.837 52.037 -0.475 0.000 0.771 16 A CB 1.500 20.432 19.000 -0.113 0.000 1.287 16 A HN 0.903 nan 8.150 nan 0.000 0.436 17 R N -0.502 119.795 120.500 -0.339 0.000 2.626 17 R HA 0.647 4.986 4.340 -0.000 0.000 0.274 17 R C -0.557 175.682 176.300 -0.101 0.000 1.031 17 R CA 0.081 56.052 56.100 -0.215 0.000 0.898 17 R CB 0.499 30.701 30.300 -0.162 0.000 1.222 17 R HN 0.790 nan 8.270 nan 0.000 0.455 18 T N 0.249 114.729 114.554 -0.124 0.000 2.909 18 T HA 0.453 4.803 4.350 -0.000 0.000 0.289 18 T C 0.069 174.605 174.700 -0.275 0.000 1.005 18 T CA -0.791 61.193 62.100 -0.194 0.000 1.084 18 T CB 0.744 69.533 68.868 -0.131 0.000 0.975 18 T HN 0.562 nan 8.240 nan 0.000 0.509 19 M N 3.131 122.429 119.600 -0.504 0.000 2.167 19 M HA 0.297 4.777 4.480 -0.000 0.000 0.333 19 M C -1.364 174.753 176.300 -0.306 0.000 1.030 19 M CA -0.583 54.437 55.300 -0.467 0.000 0.963 19 M CB 1.254 33.363 32.600 -0.818 0.000 1.589 19 M HN 0.742 nan 8.290 nan 0.000 0.431 20 D N 4.946 125.235 120.400 -0.184 0.000 2.349 20 D HA 0.492 5.132 4.640 -0.000 0.000 0.232 20 D C -1.277 174.954 176.300 -0.115 0.000 1.071 20 D CA 0.190 54.080 54.000 -0.184 0.000 0.832 20 D CB 1.467 42.171 40.800 -0.160 0.000 1.086 20 D HN 0.359 nan 8.370 nan 0.000 0.504 21 F N -0.251 119.431 119.950 -0.446 0.000 2.664 21 F HA 0.194 4.721 4.527 -0.000 0.000 0.317 21 F C 1.289 176.809 175.800 -0.467 0.000 1.108 21 F CA -0.715 57.045 58.000 -0.400 0.000 0.957 21 F CB 2.188 41.010 39.000 -0.297 0.000 1.365 21 F HN 0.035 nan 8.300 nan 0.000 0.475 22 T N 2.623 116.828 114.554 -0.581 0.000 3.148 22 T HA 0.270 4.620 4.350 -0.000 0.000 0.253 22 T C -0.941 173.728 174.700 -0.052 0.000 1.134 22 T CA 0.619 62.530 62.100 -0.315 0.000 1.051 22 T CB -0.724 67.920 68.868 -0.373 0.000 0.959 22 T HN 0.397 nan 8.240 nan 0.000 0.525 23 M N 0.183 119.822 119.600 0.065 0.000 2.738 23 M HA 0.217 4.697 4.480 -0.000 0.000 0.260 23 M C -1.513 174.925 176.300 0.230 0.000 0.899 23 M CA -1.043 54.367 55.300 0.182 0.000 0.838 23 M CB 0.833 33.532 32.600 0.164 0.000 1.755 23 M HN -0.149 nan 8.290 nan 0.000 0.584 24 E N 2.433 122.767 120.200 0.224 0.000 2.130 24 E HA 0.584 4.934 4.350 -0.000 0.000 0.284 24 E C -2.416 174.256 176.600 0.120 0.000 1.018 24 E CA -1.317 55.205 56.400 0.202 0.000 0.817 24 E CB 0.879 30.805 29.700 0.377 0.000 1.078 24 E HN 0.646 nan 8.360 nan 0.000 0.396 25 P HA 0.048 nan 4.420 nan 0.000 0.273 25 P C -0.679 176.578 177.300 -0.072 0.000 1.250 25 P CA -0.343 62.759 63.100 0.003 0.000 0.793 25 P CB 0.337 32.029 31.700 -0.013 0.000 1.011 26 D N -0.580 119.760 120.400 -0.100 0.000 2.382 26 D HA 0.227 4.867 4.640 -0.000 0.000 0.259 26 D C -0.532 175.580 176.300 -0.314 0.000 1.224 26 D CA -0.174 53.701 54.000 -0.208 0.000 0.894 26 D CB 0.010 40.724 40.800 -0.144 0.000 1.127 26 D HN 0.087 nan 8.370 nan 0.000 0.487 27 S N 1.884 117.209 115.700 -0.626 0.000 2.638 27 S HA 0.729 5.199 4.470 -0.000 0.000 0.302 27 S C -0.371 173.669 174.600 -0.934 0.000 1.096 27 S CA -1.145 56.646 58.200 -0.682 0.000 0.953 27 S CB 1.593 64.410 63.200 -0.638 0.000 1.107 27 S HN 0.724 nan 8.310 nan 0.000 0.503 28 K N -1.091 118.933 120.400 -0.627 0.000 2.571 28 K HA 0.556 4.876 4.320 -0.000 0.000 0.289 28 K C -1.600 174.811 176.600 -0.316 0.000 1.028 28 K CA -0.995 55.002 56.287 -0.483 0.000 0.895 28 K CB 0.474 32.785 32.500 -0.314 0.000 1.534 28 K HN 0.297 nan 8.250 nan 0.000 0.421 29 V N 1.745 121.555 119.914 -0.173 0.000 2.572 29 V HA 0.213 4.332 4.120 -0.000 0.000 0.291 29 V C 0.109 176.137 176.094 -0.110 0.000 1.039 29 V CA 0.019 62.246 62.300 -0.120 0.000 1.055 29 V CB -0.110 31.778 31.823 0.107 0.000 0.969 29 V HN 0.515 nan 8.190 nan 0.000 0.482 30 I N 5.636 126.086 120.570 -0.200 0.000 2.447 30 I HA 0.448 4.617 4.170 -0.000 0.000 0.287 30 I C -0.475 175.501 176.117 -0.236 0.000 1.023 30 I CA -0.410 60.750 61.300 -0.234 0.000 1.083 30 I CB 2.044 39.879 38.000 -0.275 0.000 1.245 30 I HN 0.447 nan 8.210 nan 0.000 0.434 31 I N 6.913 127.348 120.570 -0.225 0.000 2.297 31 I HA 0.209 4.378 4.170 -0.000 0.000 0.291 31 I C -0.265 175.588 176.117 -0.439 0.000 1.033 31 I CA -0.540 60.601 61.300 -0.266 0.000 1.253 31 I CB 1.149 39.076 38.000 -0.121 0.000 1.396 31 I HN 0.215 nan 8.210 nan 0.000 0.476 32 V N 9.577 129.052 119.914 -0.732 0.000 2.406 32 V HA 0.325 4.444 4.120 -0.000 0.000 0.272 32 V C -1.933 173.764 176.094 -0.662 0.000 1.043 32 V CA -1.451 60.305 62.300 -0.907 0.000 0.915 32 V CB 0.922 31.883 31.823 -1.437 0.000 0.988 32 V HN 0.565 nan 8.190 nan 0.000 0.466 33 P HA 0.383 nan 4.420 nan 0.000 0.281 33 P C -0.579 176.699 177.300 -0.038 0.000 1.264 33 P CA -0.948 62.064 63.100 -0.146 0.000 0.824 33 P CB 1.019 32.672 31.700 -0.078 0.000 1.092 34 R N 1.284 121.790 120.500 0.010 0.000 2.698 34 R HA 0.037 4.377 4.340 -0.000 0.000 0.266 34 R C 0.543 176.866 176.300 0.038 0.000 1.026 34 R CA 0.155 56.276 56.100 0.034 0.000 1.102 34 R CB -0.631 29.682 30.300 0.022 0.000 0.978 34 R HN 0.545 nan 8.270 nan 0.000 0.436 35 N N 0.222 118.940 118.700 0.031 0.000 2.747 35 N HA -0.274 4.466 4.740 -0.000 0.000 0.249 35 N C 0.018 175.542 175.510 0.024 0.000 1.107 35 N CA 1.195 54.251 53.050 0.010 0.000 0.707 35 N CB -1.481 36.997 38.487 -0.016 0.000 1.054 35 N HN 0.672 nan 8.380 nan 0.000 0.555 36 Y N 0.856 121.131 120.300 -0.041 0.000 2.138 36 Y HA 0.215 4.765 4.550 -0.000 0.000 0.286 36 Y C 1.606 177.482 175.900 -0.039 0.000 1.115 36 Y CA 2.399 60.468 58.100 -0.051 0.000 1.105 36 Y CB -0.033 38.382 38.460 -0.075 0.000 1.004 36 Y HN 0.381 nan 8.280 nan 0.000 0.494 37 G N 0.410 109.238 108.800 0.047 0.000 3.239 37 G HA2 0.153 4.113 3.960 -0.000 0.000 0.666 37 G HA3 0.153 4.113 3.960 -0.000 0.000 0.666 37 G C -1.827 173.108 174.900 0.058 0.000 1.313 37 G CA -0.430 44.646 45.100 -0.039 0.000 1.001 37 G HN 0.259 nan 8.290 nan 0.000 0.573 38 I N 1.811 122.384 120.570 0.004 0.000 2.468 38 I HA 0.491 4.661 4.170 -0.000 0.000 0.285 38 I C 0.598 176.576 176.117 -0.232 0.000 1.039 38 I CA -0.811 60.448 61.300 -0.069 0.000 1.074 38 I CB 1.976 39.983 38.000 0.011 0.000 1.228 38 I HN 0.598 nan 8.210 nan 0.000 0.436 39 R N 2.804 123.076 120.500 -0.380 0.000 2.811 39 R HA 0.156 4.496 4.340 -0.000 0.000 0.265 39 R C 0.761 176.724 176.300 -0.563 0.000 1.026 39 R CA -0.021 55.822 56.100 -0.428 0.000 1.142 39 R CB 0.414 30.465 30.300 -0.415 0.000 1.027 39 R HN 0.525 nan 8.270 nan 0.000 0.465 40 L N 1.579 122.608 121.223 -0.323 0.000 2.200 40 L HA 0.246 4.585 4.340 -0.000 0.000 0.200 40 L C 0.319 177.109 176.870 -0.133 0.000 1.072 40 L CA 1.339 56.026 54.840 -0.254 0.000 0.787 40 L CB -0.461 41.501 42.059 -0.161 0.000 0.957 40 L HN 0.454 nan 8.230 nan 0.000 0.459 41 L N -1.300 119.881 121.223 -0.070 0.000 2.354 41 L HA 0.301 4.641 4.340 -0.000 0.000 0.264 41 L C 1.271 178.205 176.870 0.106 0.000 1.008 41 L CA -0.550 54.325 54.840 0.058 0.000 0.819 41 L CB 2.015 44.083 42.059 0.014 0.000 1.339 41 L HN -0.153 nan 8.230 nan 0.000 0.420 42 E N 0.834 121.140 120.200 0.176 0.000 2.072 42 E HA -0.082 4.268 4.350 -0.000 0.000 0.190 42 E C 1.161 177.805 176.600 0.072 0.000 0.982 42 E CA 1.202 57.694 56.400 0.154 0.000 0.803 42 E CB 0.259 30.028 29.700 0.115 0.000 0.755 42 E HN 0.356 nan 8.360 nan 0.000 0.453 43 K N 0.911 121.340 120.400 0.049 0.000 2.487 43 K HA 0.072 4.392 4.320 -0.000 0.000 0.192 43 K C 0.251 176.861 176.600 0.017 0.000 1.027 43 K CA 0.305 56.610 56.287 0.029 0.000 1.054 43 K CB 0.482 32.997 32.500 0.026 0.000 0.824 43 K HN 0.171 nan 8.250 nan 0.000 0.510 44 E N 0.433 120.640 120.200 0.011 0.000 2.312 44 E HA 0.145 4.494 4.350 -0.000 0.000 0.267 44 E C -0.211 176.380 176.600 -0.016 0.000 0.894 44 E CA -0.372 56.025 56.400 -0.004 0.000 0.773 44 E CB 1.436 31.131 29.700 -0.010 0.000 1.241 44 E HN 0.191 nan 8.360 nan 0.000 0.432 45 N N -0.483 118.205 118.700 -0.021 0.000 2.280 45 N HA 0.071 4.811 4.740 -0.000 0.000 0.192 45 N C 0.108 175.592 175.510 -0.042 0.000 1.109 45 N CA -0.219 52.813 53.050 -0.030 0.000 0.855 45 N CB 0.475 38.947 38.487 -0.024 0.000 0.974 45 N HN 0.003 nan 8.380 nan 0.000 0.482 46 V N 1.906 121.795 119.914 -0.042 0.000 2.509 46 V HA -0.025 4.094 4.120 -0.000 0.000 0.297 46 V C 0.137 176.189 176.094 -0.071 0.000 1.014 46 V CA 0.333 62.604 62.300 -0.048 0.000 1.127 46 V CB 0.918 32.717 31.823 -0.040 0.000 0.925 46 V HN 0.108 nan 8.190 nan 0.000 0.480 47 V N 7.710 127.581 119.914 -0.071 0.000 2.315 47 V HA 0.336 4.456 4.120 -0.000 0.000 0.265 47 V C 0.309 176.361 176.094 -0.071 0.000 1.019 47 V CA -0.407 61.839 62.300 -0.089 0.000 0.824 47 V CB 0.845 32.612 31.823 -0.093 0.000 1.072 47 V HN 0.660 nan 8.190 nan 0.000 0.448 48 I N 2.951 123.483 120.570 -0.063 0.000 3.003 48 I HA -0.018 4.152 4.170 -0.000 0.000 0.294 48 I C 0.795 176.892 176.117 -0.033 0.000 1.237 48 I CA 0.682 61.960 61.300 -0.037 0.000 1.417 48 I CB 0.321 38.313 38.000 -0.014 0.000 1.340 48 I HN 0.537 nan 8.210 nan 0.000 0.594 49 N N 5.731 124.414 118.700 -0.029 0.000 2.444 49 N HA 0.069 4.809 4.740 -0.000 0.000 0.262 49 N C -0.910 174.591 175.510 -0.014 0.000 0.974 49 N CA -0.670 52.364 53.050 -0.025 0.000 0.933 49 N CB 0.755 39.215 38.487 -0.043 0.000 1.137 49 N HN 0.526 nan 8.380 nan 0.000 0.498 50 N N 2.773 121.493 118.700 0.034 0.000 2.429 50 N HA -0.043 4.697 4.740 -0.000 0.000 0.271 50 N C 0.707 176.188 175.510 -0.048 0.000 1.272 50 N CA 0.013 53.099 53.050 0.060 0.000 0.921 50 N CB 0.607 39.234 38.487 0.234 0.000 1.128 50 N HN 0.296 nan 8.380 nan 0.000 0.481 51 S N 1.890 117.459 115.700 -0.219 0.000 2.374 51 S HA -0.141 4.328 4.470 -0.000 0.000 0.227 51 S C 0.057 174.331 174.600 -0.544 0.000 1.037 51 S CA 1.183 59.072 58.200 -0.519 0.000 1.024 51 S CB -0.429 62.200 63.200 -0.951 0.000 0.861 51 S HN 0.688 nan 8.310 nan 0.000 0.456 52 Y N 0.101 120.471 120.300 0.116 0.000 2.487 52 Y HA 0.707 5.257 4.550 -0.000 0.000 0.337 52 Y C 0.198 176.243 175.900 0.242 0.000 1.076 52 Y CA -1.759 56.429 58.100 0.146 0.000 1.115 52 Y CB 0.786 39.325 38.460 0.131 0.000 1.235 52 Y HN 0.062 nan 8.280 nan 0.000 0.468 53 A N 2.894 125.904 122.820 0.318 0.000 2.304 53 A HA 0.821 5.140 4.320 -0.000 0.000 0.301 53 A C -1.030 176.698 177.584 0.240 0.000 1.132 53 A CA -0.274 51.844 52.037 0.136 0.000 0.819 53 A CB -0.155 18.852 19.000 0.012 0.000 1.094 53 A HN 0.652 nan 8.150 nan 0.000 0.492 54 F N -0.197 119.771 119.950 0.030 0.000 2.754 54 F HA 0.812 5.339 4.527 -0.000 0.000 0.320 54 F C -0.867 174.912 175.800 -0.035 0.000 1.156 54 F CA -1.493 56.514 58.000 0.013 0.000 0.950 54 F CB 1.368 40.384 39.000 0.026 0.000 1.388 54 F HN 0.589 nan 8.300 nan 0.000 0.485 55 V N 0.342 120.348 119.914 0.153 0.000 2.851 55 V HA 0.935 5.055 4.120 -0.000 0.000 0.307 55 V C -0.659 175.338 176.094 -0.162 0.000 1.129 55 V CA 0.470 62.739 62.300 -0.051 0.000 0.932 55 V CB 1.348 33.149 31.823 -0.037 0.000 1.024 55 V HN 1.697 nan 8.190 nan 0.000 0.426 56 G N 4.797 113.348 108.800 -0.414 0.000 2.494 56 G HA2 0.512 4.472 3.960 -0.000 0.000 0.308 56 G HA3 0.512 4.472 3.960 -0.000 0.000 0.308 56 G C -1.716 172.750 174.900 -0.723 0.000 1.263 56 G CA -0.653 43.932 45.100 -0.858 0.000 0.840 56 G HN 0.915 nan 8.290 nan 0.000 0.479 57 M N 0.751 120.091 119.600 -0.433 0.000 2.209 57 M HA 0.724 5.203 4.480 -0.000 0.000 0.355 57 M C 0.245 176.239 176.300 -0.510 0.000 1.171 57 M CA 0.237 55.363 55.300 -0.290 0.000 1.069 57 M CB 1.303 33.867 32.600 -0.060 0.000 1.622 57 M HN 1.192 nan 8.290 nan 0.000 0.459 58 G N 1.108 109.535 108.800 -0.621 0.000 2.600 58 G HA2 0.587 4.547 3.960 -0.000 0.000 0.293 58 G HA3 0.587 4.547 3.960 -0.000 0.000 0.293 58 G C -1.981 172.582 174.900 -0.563 0.000 1.408 58 G CA -0.628 43.968 45.100 -0.840 0.000 0.782 58 G HN 0.711 nan 8.290 nan 0.000 0.482 59 S N -1.915 113.538 115.700 -0.412 0.000 2.664 59 S HA 0.748 5.218 4.470 -0.000 0.000 0.304 59 S C 0.216 174.728 174.600 -0.148 0.000 1.099 59 S CA 0.136 58.218 58.200 -0.198 0.000 1.003 59 S CB 2.022 65.182 63.200 -0.066 0.000 1.092 59 S HN 0.680 nan 8.310 nan 0.000 0.525 60 T N 1.102 115.589 114.554 -0.111 0.000 3.192 60 T HA 0.223 4.573 4.350 -0.000 0.000 0.295 60 T C -0.186 174.487 174.700 -0.044 0.000 0.947 60 T CA -0.201 61.849 62.100 -0.083 0.000 0.916 60 T CB -0.095 68.704 68.868 -0.115 0.000 1.169 60 T HN 0.544 nan 8.240 nan 0.000 0.540 61 D N 1.623 121.999 120.400 -0.040 0.000 2.363 61 D HA 0.165 4.805 4.640 -0.000 0.000 0.220 61 D C 0.881 177.181 176.300 0.000 0.000 0.994 61 D CA 0.444 54.432 54.000 -0.020 0.000 0.890 61 D CB 0.265 41.054 40.800 -0.019 0.000 0.906 61 D HN 0.639 nan 8.370 nan 0.000 0.530 62 I N -3.601 116.975 120.570 0.010 0.000 3.133 62 I HA 0.334 4.503 4.170 -0.000 0.000 0.311 62 I C 1.802 177.970 176.117 0.085 0.000 1.072 62 I CA -0.876 60.449 61.300 0.041 0.000 1.015 62 I CB 1.265 39.281 38.000 0.026 0.000 1.233 62 I HN -0.301 nan 8.210 nan 0.000 0.473 63 T N -0.686 113.933 114.554 0.109 0.000 2.653 63 T HA -0.107 4.243 4.350 -0.000 0.000 0.268 63 T C 0.942 175.722 174.700 0.133 0.000 1.035 63 T CA 1.426 63.588 62.100 0.103 0.000 1.154 63 T CB -0.633 68.288 68.868 0.090 0.000 0.862 63 T HN 0.569 nan 8.240 nan 0.000 0.441 64 S N 2.205 118.035 115.700 0.216 0.000 2.638 64 S HA 0.545 5.015 4.470 -0.000 0.000 0.298 64 S C -2.704 172.055 174.600 0.264 0.000 1.111 64 S CA -1.520 56.819 58.200 0.230 0.000 1.027 64 S CB 1.706 64.973 63.200 0.111 0.000 1.064 64 S HN 0.302 nan 8.310 nan 0.000 0.525 65 P HA 0.131 nan 4.420 nan 0.000 0.267 65 P C -1.118 176.270 177.300 0.146 0.000 1.205 65 P CA -0.065 63.079 63.100 0.074 0.000 0.765 65 P CB 0.342 32.018 31.700 -0.039 0.000 0.828 66 V N 5.351 125.275 119.914 0.017 0.000 2.384 66 V HA 0.258 4.378 4.120 -0.000 0.000 0.287 66 V C 0.310 176.299 176.094 -0.175 0.000 1.020 66 V CA -0.636 61.651 62.300 -0.022 0.000 0.850 66 V CB 1.488 33.259 31.823 -0.087 0.000 0.987 66 V HN 0.421 nan 8.190 nan 0.000 0.436 67 L N 5.516 126.700 121.223 -0.064 0.000 2.322 67 L HA 0.446 4.786 4.340 -0.000 0.000 0.281 67 L C 0.241 177.127 176.870 0.027 0.000 1.014 67 L CA -0.201 54.563 54.840 -0.126 0.000 0.815 67 L CB 1.683 43.770 42.059 0.046 0.000 1.247 67 L HN 0.676 nan 8.230 nan 0.000 0.421 68 Y N 0.610 120.990 120.300 0.132 0.000 2.490 68 Y HA 0.092 4.642 4.550 -0.000 0.000 0.285 68 Y C 0.405 176.437 175.900 0.220 0.000 1.117 68 Y CA -0.996 57.212 58.100 0.179 0.000 1.262 68 Y CB -0.008 38.598 38.460 0.243 0.000 1.043 68 Y HN 0.676 nan 8.280 nan 0.000 0.553 69 D N -3.454 117.155 120.400 0.349 0.000 2.912 69 D HA 0.504 5.144 4.640 -0.000 0.000 0.263 69 D C -0.193 176.288 176.300 0.302 0.000 1.152 69 D CA -0.328 53.883 54.000 0.353 0.000 0.728 69 D CB 0.830 41.954 40.800 0.540 0.000 1.337 69 D HN 0.218 nan 8.370 nan 0.000 0.435 70 G N -1.120 107.865 108.800 0.308 0.000 2.399 70 G HA2 0.567 4.527 3.960 -0.000 0.000 0.256 70 G HA3 0.567 4.527 3.960 -0.000 0.000 0.256 70 G C -1.848 173.207 174.900 0.259 0.000 1.236 70 G CA -0.112 45.139 45.100 0.252 0.000 0.914 70 G HN 1.431 nan 8.290 nan 0.000 0.482 71 V N 1.518 121.563 119.914 0.220 0.000 2.739 71 V HA 0.545 4.665 4.120 -0.000 0.000 0.293 71 V C -0.961 175.250 176.094 0.195 0.000 1.199 71 V CA -0.281 62.133 62.300 0.189 0.000 0.931 71 V CB 1.242 33.191 31.823 0.209 0.000 1.052 71 V HN 1.502 nan 8.190 nan 0.000 0.441 72 N N 4.370 123.166 118.700 0.160 0.000 2.347 72 N HA 0.191 4.931 4.740 -0.000 0.000 0.253 72 N C 0.856 176.436 175.510 0.117 0.000 1.274 72 N CA 0.255 53.432 53.050 0.212 0.000 0.941 72 N CB 0.396 38.988 38.487 0.174 0.000 1.200 72 N HN 0.823 nan 8.380 nan 0.000 0.514 73 E N -1.584 118.692 120.200 0.126 0.000 2.409 73 E HA -0.095 4.254 4.350 -0.000 0.000 0.198 73 E C 0.170 176.766 176.600 -0.008 0.000 1.024 73 E CA 0.757 57.202 56.400 0.075 0.000 0.861 73 E CB -0.097 29.670 29.700 0.112 0.000 0.788 73 E HN 0.288 nan 8.360 nan 0.000 0.521 74 K N 0.445 120.778 120.400 -0.112 0.000 2.570 74 K HA 0.165 4.485 4.320 -0.000 0.000 0.210 74 K C 0.588 177.126 176.600 -0.103 0.000 1.048 74 K CA 0.208 56.391 56.287 -0.173 0.000 1.167 74 K CB 0.426 32.686 32.500 -0.401 0.000 0.892 74 K HN 0.334 nan 8.250 nan 0.000 0.480 75 G N 1.412 110.192 108.800 -0.034 0.000 2.198 75 G HA2 -0.278 3.681 3.960 -0.000 0.000 0.260 75 G HA3 -0.278 3.681 3.960 -0.000 0.000 0.260 75 G C -0.212 174.690 174.900 0.004 0.000 1.025 75 G CA 0.315 45.418 45.100 0.004 0.000 0.769 75 G HN 0.337 nan 8.290 nan 0.000 0.507 76 L N 0.485 121.701 121.223 -0.012 0.000 2.272 76 L HA 0.853 5.193 4.340 -0.000 0.000 0.289 76 L C 0.401 177.297 176.870 0.043 0.000 1.032 76 L CA -0.725 54.112 54.840 -0.005 0.000 0.810 76 L CB 0.915 42.941 42.059 -0.054 0.000 1.205 76 L HN 0.205 nan 8.230 nan 0.000 0.422 77 M N 4.211 123.833 119.600 0.037 0.000 2.537 77 M HA 0.828 5.307 4.480 -0.000 0.000 0.324 77 M C 0.177 176.396 176.300 -0.135 0.000 1.187 77 M CA -0.449 54.858 55.300 0.012 0.000 0.993 77 M CB 2.029 34.650 32.600 0.035 0.000 1.666 77 M HN 0.717 nan 8.290 nan 0.000 0.461 78 G N 0.549 109.218 108.800 -0.219 0.000 2.601 78 G HA2 0.825 4.784 3.960 -0.000 0.000 0.291 78 G HA3 0.825 4.784 3.960 -0.000 0.000 0.291 78 G C -2.428 172.299 174.900 -0.288 0.000 1.456 78 G CA -0.545 44.264 45.100 -0.486 0.000 0.804 78 G HN 0.937 nan 8.290 nan 0.000 0.499 79 A N 0.266 122.872 122.820 -0.356 0.000 2.594 79 A HA 0.819 5.138 4.320 -0.000 0.000 0.295 79 A C -0.381 177.181 177.584 -0.038 0.000 1.071 79 A CA -0.509 51.540 52.037 0.021 0.000 0.685 79 A CB 1.636 20.828 19.000 0.320 0.000 1.285 79 A HN 1.728 nan 8.150 nan 0.000 0.405 80 M N 1.180 120.853 119.600 0.121 0.000 2.238 80 M HA 0.851 5.331 4.480 -0.000 0.000 0.350 80 M C -1.812 174.532 176.300 0.072 0.000 1.138 80 M CA -0.373 54.962 55.300 0.058 0.000 1.040 80 M CB 0.784 33.497 32.600 0.189 0.000 1.639 80 M HN 0.418 nan 8.290 nan 0.000 0.451 81 L N 2.371 123.628 121.223 0.056 0.000 2.283 81 L HA 0.594 4.934 4.340 -0.000 0.000 0.259 81 L C -0.735 176.303 176.870 0.280 0.000 1.027 81 L CA -0.564 54.388 54.840 0.187 0.000 0.828 81 L CB 1.454 43.635 42.059 0.203 0.000 1.380 81 L HN 0.579 nan 8.230 nan 0.000 0.425 82 Y N 0.458 120.839 120.300 0.135 0.000 2.426 82 Y HA 0.142 4.691 4.550 -0.000 0.000 0.344 82 Y C -0.516 175.425 175.900 0.068 0.000 1.256 82 Y CA 0.626 58.791 58.100 0.107 0.000 1.451 82 Y CB 0.455 38.978 38.460 0.105 0.000 1.342 82 Y HN 0.423 nan 8.280 nan 0.000 0.600 83 Y N 2.713 122.858 120.300 -0.259 0.000 2.640 83 Y HA 0.556 5.105 4.550 -0.000 0.000 0.295 83 Y C -0.663 175.115 175.900 -0.202 0.000 1.023 83 Y CA -1.068 56.790 58.100 -0.403 0.000 1.163 83 Y CB -0.345 37.699 38.460 -0.694 0.000 1.145 83 Y HN 0.675 nan 8.280 nan 0.000 0.609 84 A N 1.428 124.201 122.820 -0.079 0.000 2.425 84 A HA 0.470 4.790 4.320 -0.000 0.000 0.249 84 A C 1.423 178.957 177.584 -0.084 0.000 1.084 84 A CA 0.915 52.922 52.037 -0.050 0.000 0.781 84 A CB -0.100 18.995 19.000 0.158 0.000 1.019 84 A HN 1.563 nan 8.150 nan 0.000 0.490 85 T N -1.322 113.145 114.554 -0.145 0.000 9.639 85 T HA -0.326 4.023 4.350 -0.000 0.000 0.362 85 T C 0.737 175.173 174.700 -0.440 0.000 1.812 85 T CA 2.556 64.506 62.100 -0.251 0.000 2.782 85 T CB -2.367 66.354 68.868 -0.246 0.000 2.606 85 T HN 0.768 nan 8.240 nan 0.000 1.105 86 F N 2.119 121.770 119.950 -0.499 0.000 2.505 86 F HA 0.690 5.217 4.527 -0.001 0.000 0.289 86 F C 1.971 177.504 175.800 -0.445 0.000 1.101 86 F CA -0.024 57.636 58.000 -0.567 0.000 1.446 86 F CB 0.134 38.568 39.000 -0.943 0.000 1.123 86 F HN 0.536 nan 8.300 nan 0.000 0.564 87 A N 0.788 123.420 122.820 -0.314 0.000 2.454 87 A HA 0.467 4.787 4.320 -0.000 0.000 0.260 87 A C -0.031 177.325 177.584 -0.380 0.000 1.106 87 A CA 0.314 52.241 52.037 -0.184 0.000 0.780 87 A CB -0.247 18.627 19.000 -0.210 0.000 1.044 87 A HN 0.136 nan 8.150 nan 0.000 0.498 88 T N 2.896 117.289 114.554 -0.269 0.000 2.848 88 T HA 0.600 4.950 4.350 -0.000 0.000 0.285 88 T C -1.095 173.566 174.700 -0.065 0.000 0.995 88 T CA -0.063 61.902 62.100 -0.226 0.000 0.970 88 T CB 0.570 69.409 68.868 -0.048 0.000 0.976 88 T HN 0.446 nan 8.240 nan 0.000 0.441 89 Y N 0.705 121.039 120.300 0.056 0.000 2.650 89 Y HA 0.803 5.352 4.550 -0.000 0.000 0.331 89 Y C 0.479 176.407 175.900 0.047 0.000 1.082 89 Y CA -2.012 56.122 58.100 0.057 0.000 1.171 89 Y CB 0.855 39.342 38.460 0.045 0.000 1.326 89 Y HN 0.760 nan 8.280 nan 0.000 0.513 90 A N 0.156 123.114 122.820 0.230 0.000 2.256 90 A HA 0.487 4.806 4.320 -0.000 0.000 0.318 90 A C 0.239 177.885 177.584 0.104 0.000 1.103 90 A CA -0.301 51.814 52.037 0.130 0.000 0.860 90 A CB 0.376 19.434 19.000 0.096 0.000 1.182 90 A HN 0.748 nan 8.150 nan 0.000 0.501 91 D N -0.357 120.088 120.400 0.075 0.000 2.269 91 D HA 0.127 4.766 4.640 -0.000 0.000 0.220 91 D C 0.131 176.458 176.300 0.045 0.000 0.962 91 D CA 1.190 55.225 54.000 0.058 0.000 0.884 91 D CB 0.335 41.164 40.800 0.048 0.000 1.023 91 D HN 0.680 nan 8.370 nan 0.000 0.484 92 E N -0.104 120.121 120.200 0.043 0.000 2.343 92 E HA 0.407 4.757 4.350 -0.000 0.000 0.270 92 E C -2.548 174.076 176.600 0.039 0.000 0.895 92 E CA -2.042 54.379 56.400 0.035 0.000 0.767 92 E CB 2.432 32.149 29.700 0.029 0.000 1.248 92 E HN -0.168 nan 8.360 nan 0.000 0.440 93 P HA 0.013 nan 4.420 nan 0.000 0.268 93 P C -0.876 176.449 177.300 0.041 0.000 1.204 93 P CA 0.121 63.245 63.100 0.041 0.000 0.768 93 P CB 0.422 32.144 31.700 0.037 0.000 0.842 94 K N 2.478 122.906 120.400 0.047 0.000 2.440 94 K HA 0.005 4.325 4.320 -0.000 0.000 0.270 94 K C 0.621 177.241 176.600 0.034 0.000 0.980 94 K CA -0.146 56.165 56.287 0.041 0.000 0.953 94 K CB 0.239 32.766 32.500 0.045 0.000 0.925 94 K HN 0.449 nan 8.250 nan 0.000 0.497 95 K N 0.661 121.077 120.400 0.026 0.000 2.491 95 K HA 0.029 4.349 4.320 -0.000 0.000 0.279 95 K C 0.442 177.053 176.600 0.018 0.000 1.026 95 K CA 0.405 56.704 56.287 0.020 0.000 1.070 95 K CB -0.020 32.490 32.500 0.016 0.000 0.887 95 K HN 0.735 nan 8.250 nan 0.000 0.481 96 G N 2.357 111.167 108.800 0.016 0.000 2.272 96 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.280 96 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.280 96 G C -0.169 174.743 174.900 0.019 0.000 1.067 96 G CA 0.388 45.495 45.100 0.012 0.000 0.902 96 G HN 1.133 nan 8.290 nan 0.000 0.500 97 T N -3.068 111.507 114.554 0.035 0.000 2.912 97 T HA 0.726 5.076 4.350 -0.000 0.000 0.299 97 T C -0.229 174.515 174.700 0.073 0.000 1.052 97 T CA -1.033 61.103 62.100 0.061 0.000 0.996 97 T CB 2.103 71.016 68.868 0.075 0.000 1.070 97 T HN 0.401 nan 8.240 nan 0.000 0.465 98 R N 1.022 121.593 120.500 0.119 0.000 2.340 98 R HA 0.610 4.950 4.340 -0.000 0.000 0.300 98 R C 1.056 177.409 176.300 0.089 0.000 1.069 98 R CA 0.056 56.222 56.100 0.110 0.000 0.984 98 R CB 0.763 31.150 30.300 0.146 0.000 1.003 98 R HN 0.953 nan 8.270 nan 0.000 0.459 99 G N 2.386 111.198 108.800 0.020 0.000 2.539 99 G HA2 0.433 4.392 3.960 -0.000 0.000 0.258 99 G HA3 0.433 4.392 3.960 -0.000 0.000 0.258 99 G C -0.773 174.063 174.900 -0.105 0.000 1.202 99 G CA -0.274 44.809 45.100 -0.028 0.000 0.851 99 G HN 0.590 nan 8.290 nan 0.000 0.556 100 I N 0.275 120.752 120.570 -0.154 0.000 2.827 100 I HA 0.306 4.476 4.170 -0.000 0.000 0.298 100 I C -1.018 175.011 176.117 -0.146 0.000 1.235 100 I CA -1.103 60.068 61.300 -0.216 0.000 1.021 100 I CB 2.257 39.951 38.000 -0.510 0.000 1.259 100 I HN 0.415 nan 8.210 nan 0.000 0.427 101 N N 6.774 125.453 118.700 -0.036 0.000 2.488 101 N HA 0.308 5.048 4.740 -0.000 0.000 0.274 101 N C -2.111 173.340 175.510 -0.100 0.000 1.111 101 N CA -1.632 51.387 53.050 -0.052 0.000 0.974 101 N CB 2.036 40.561 38.487 0.064 0.000 1.089 101 N HN 0.355 nan 8.380 nan 0.000 0.465 102 P HA -0.117 nan 4.420 nan 0.000 0.220 102 P C 1.284 178.620 177.300 0.060 0.000 1.148 102 P CA 0.786 63.837 63.100 -0.083 0.000 0.803 102 P CB 0.216 31.783 31.700 -0.222 0.000 0.782 103 V N -5.474 114.398 119.914 -0.070 0.000 3.380 103 V HA -0.035 4.085 4.120 -0.000 0.000 0.268 103 V C 1.241 177.286 176.094 -0.082 0.000 1.168 103 V CA 1.314 63.569 62.300 -0.074 0.000 1.156 103 V CB -1.620 30.080 31.823 -0.204 0.000 0.785 103 V HN 0.001 nan 8.190 nan 0.000 0.487 104 Y N 0.116 120.407 120.300 -0.015 0.000 2.458 104 Y HA 0.354 4.904 4.550 -0.000 0.000 0.256 104 Y C 2.282 178.132 175.900 -0.083 0.000 1.159 104 Y CA 0.315 58.387 58.100 -0.046 0.000 1.261 104 Y CB 0.601 39.010 38.460 -0.085 0.000 1.119 104 Y HN 0.226 nan 8.280 nan 0.000 0.524 105 V N -1.047 118.888 119.914 0.034 0.000 2.488 105 V HA -0.153 3.967 4.120 -0.000 0.000 0.246 105 V C 1.928 178.015 176.094 -0.012 0.000 1.046 105 V CA 1.458 63.698 62.300 -0.099 0.000 1.053 105 V CB -0.328 31.282 31.823 -0.356 0.000 0.679 105 V HN 0.184 nan 8.190 nan 0.000 0.458 106 I N 0.891 121.507 120.570 0.076 0.000 2.163 106 I HA -0.177 3.992 4.170 -0.000 0.000 0.243 106 I C 2.813 178.905 176.117 -0.041 0.000 1.085 106 I CA 2.104 63.474 61.300 0.116 0.000 1.347 106 I CB -1.615 36.472 38.000 0.146 0.000 1.044 106 I HN 0.369 nan 8.210 nan 0.000 0.408 107 S N 0.303 115.990 115.700 -0.022 0.000 2.365 107 S HA -0.223 4.247 4.470 -0.000 0.000 0.225 107 S C 1.911 176.383 174.600 -0.213 0.000 1.039 107 S CA 1.356 59.490 58.200 -0.111 0.000 1.033 107 S CB -0.157 63.135 63.200 0.155 0.000 0.887 107 S HN 0.475 nan 8.310 nan 0.000 0.447 108 Q N 0.126 119.882 119.800 -0.073 0.000 2.123 108 Q HA 0.010 4.350 4.340 -0.000 0.000 0.199 108 Q C 2.416 178.382 176.000 -0.057 0.000 0.966 108 Q CA 0.887 56.662 55.803 -0.047 0.000 0.845 108 Q CB -0.416 28.306 28.738 -0.027 0.000 0.907 108 Q HN 0.440 nan 8.270 nan 0.000 0.439 109 V N 0.993 120.860 119.914 -0.078 0.000 2.307 109 V HA -0.223 3.897 4.120 -0.000 0.000 0.245 109 V C 2.236 178.223 176.094 -0.178 0.000 1.045 109 V CA 1.151 63.369 62.300 -0.137 0.000 1.024 109 V CB -0.465 31.220 31.823 -0.229 0.000 0.651 109 V HN 0.210 nan 8.190 nan 0.000 0.449 110 L N 1.093 122.142 121.223 -0.291 0.000 2.201 110 L HA -0.004 4.336 4.340 -0.000 0.000 0.212 110 L C 2.296 178.875 176.870 -0.484 0.000 1.105 110 L CA 2.076 56.632 54.840 -0.473 0.000 0.775 110 L CB -1.317 40.258 42.059 -0.807 0.000 0.913 110 L HN 0.373 nan 8.230 nan 0.000 0.440 111 G N -1.894 106.659 108.800 -0.412 0.000 2.777 111 G HA2 -0.090 3.869 3.960 -0.000 0.000 0.211 111 G HA3 -0.090 3.869 3.960 -0.000 0.000 0.211 111 G C 1.151 176.176 174.900 0.208 0.000 1.149 111 G CA 0.105 45.266 45.100 0.102 0.000 0.785 111 G HN 0.417 nan 8.290 nan 0.000 0.536 112 N N -0.991 117.811 118.700 0.170 0.000 2.118 112 N HA 0.132 4.872 4.740 -0.000 0.000 0.226 112 N C -0.696 174.969 175.510 0.259 0.000 1.305 112 N CA -0.089 53.057 53.050 0.159 0.000 0.890 112 N CB 1.246 39.750 38.487 0.028 0.000 1.118 112 N HN 0.092 nan 8.380 nan 0.000 0.511 113 C N 0.195 119.602 119.300 0.178 0.000 2.802 113 C HA 0.503 4.963 4.460 -0.000 0.000 0.307 113 C C 1.666 176.581 174.990 -0.124 0.000 1.222 113 C CA -0.694 58.323 59.018 -0.000 0.000 1.580 113 C CB 2.039 29.699 27.740 -0.133 0.000 2.119 113 C HN 0.186 nan 8.230 nan 0.000 0.479 114 V N 1.118 120.943 119.914 -0.149 0.000 3.137 114 V HA 0.301 4.421 4.120 -0.000 0.000 0.236 114 V C 0.665 176.678 176.094 -0.134 0.000 1.260 114 V CA 1.294 63.472 62.300 -0.202 0.000 1.244 114 V CB 0.414 32.092 31.823 -0.241 0.000 1.016 114 V HN 0.949 nan 8.190 nan 0.000 0.477 115 T N -1.512 112.976 114.554 -0.111 0.000 2.927 115 T HA 0.528 4.877 4.350 -0.000 0.000 0.286 115 T C 0.994 175.629 174.700 -0.107 0.000 1.040 115 T CA 0.268 62.315 62.100 -0.089 0.000 1.010 115 T CB 1.304 70.131 68.868 -0.068 0.000 1.177 115 T HN 0.736 nan 8.240 nan 0.000 0.546 116 V N -0.978 118.886 119.914 -0.083 0.000 2.548 116 V HA 0.001 4.121 4.120 -0.000 0.000 0.249 116 V C 1.748 177.779 176.094 -0.106 0.000 1.055 116 V CA 1.728 63.972 62.300 -0.093 0.000 1.065 116 V CB -1.410 30.387 31.823 -0.044 0.000 0.681 116 V HN 0.877 nan 8.190 nan 0.000 0.462 117 D N 0.556 120.906 120.400 -0.083 0.000 2.224 117 D HA -0.129 4.511 4.640 -0.000 0.000 0.205 117 D C 1.625 177.865 176.300 -0.100 0.000 0.965 117 D CA 1.079 55.032 54.000 -0.079 0.000 0.852 117 D CB -0.400 40.365 40.800 -0.057 0.000 0.947 117 D HN 0.354 nan 8.370 nan 0.000 0.494 118 D N 0.368 120.701 120.400 -0.112 0.000 2.117 118 D HA -0.108 4.532 4.640 -0.000 0.000 0.197 118 D C 2.182 178.378 176.300 -0.174 0.000 0.987 118 D CA 0.667 54.592 54.000 -0.125 0.000 0.829 118 D CB -0.140 40.593 40.800 -0.113 0.000 0.961 118 D HN 0.147 nan 8.370 nan 0.000 0.460 119 V N 0.755 120.530 119.914 -0.232 0.000 2.453 119 V HA -0.152 3.968 4.120 -0.000 0.000 0.247 119 V C 2.481 178.439 176.094 -0.227 0.000 1.048 119 V CA 0.800 62.907 62.300 -0.323 0.000 1.049 119 V CB -0.275 31.203 31.823 -0.575 0.000 0.672 119 V HN 0.138 nan 8.190 nan 0.000 0.457 120 I N 0.103 120.577 120.570 -0.160 0.000 2.127 120 I HA -0.258 3.911 4.170 -0.000 0.000 0.241 120 I C 2.700 178.752 176.117 -0.108 0.000 1.075 120 I CA 1.982 63.220 61.300 -0.103 0.000 1.334 120 I CB -0.328 37.629 38.000 -0.072 0.000 1.040 120 I HN 0.350 nan 8.210 nan 0.000 0.405 121 E N 1.097 121.227 120.200 -0.117 0.000 2.150 121 E HA -0.303 4.047 4.350 -0.000 0.000 0.193 121 E C 2.110 178.607 176.600 -0.172 0.000 0.985 121 E CA 1.302 57.631 56.400 -0.119 0.000 0.814 121 E CB 0.084 29.723 29.700 -0.102 0.000 0.752 121 E HN 0.285 nan 8.360 nan 0.000 0.466 122 K N 0.516 120.786 120.400 -0.217 0.000 2.097 122 K HA -0.115 4.205 4.320 -0.000 0.000 0.206 122 K C 1.111 177.431 176.600 -0.467 0.000 1.049 122 K CA 0.954 57.034 56.287 -0.344 0.000 0.933 122 K CB -0.138 32.171 32.500 -0.318 0.000 0.717 122 K HN 0.048 nan 8.250 nan 0.000 0.442 123 L N 1.485 122.558 121.223 -0.249 0.000 2.934 123 L HA 0.173 4.513 4.340 -0.000 0.000 0.233 123 L C 0.579 177.412 176.870 -0.061 0.000 1.358 123 L CA 0.167 54.948 54.840 -0.099 0.000 1.233 123 L CB 0.446 42.525 42.059 0.034 0.000 1.594 123 L HN 0.190 nan 8.230 nan 0.000 0.439 124 T N -2.717 111.762 114.554 -0.125 0.000 2.966 124 T HA -0.012 4.338 4.350 -0.000 0.000 0.254 124 T C 1.609 176.267 174.700 -0.070 0.000 0.961 124 T CA 0.810 62.870 62.100 -0.067 0.000 0.915 124 T CB 0.379 69.202 68.868 -0.075 0.000 1.186 124 T HN 0.430 nan 8.240 nan 0.000 0.505 125 S N 0.587 116.186 115.700 -0.169 0.000 2.605 125 S HA 0.263 4.733 4.470 -0.000 0.000 0.217 125 S C -0.179 174.434 174.600 0.021 0.000 0.958 125 S CA -0.360 57.755 58.200 -0.143 0.000 0.919 125 S CB -0.209 62.831 63.200 -0.267 0.000 0.780 125 S HN 0.243 nan 8.310 nan 0.000 0.507 126 Y N 0.966 121.251 120.300 -0.026 0.000 2.485 126 Y HA 0.647 5.196 4.550 -0.000 0.000 0.345 126 Y C -0.054 175.843 175.900 -0.004 0.000 0.998 126 Y CA -1.719 56.366 58.100 -0.025 0.000 1.059 126 Y CB 1.992 40.426 38.460 -0.043 0.000 1.234 126 Y HN -0.022 nan 8.280 nan 0.000 0.461 127 T N 4.385 119.030 114.554 0.152 0.000 3.050 127 T HA 0.260 4.609 4.350 -0.000 0.000 0.310 127 T C -0.813 173.898 174.700 0.019 0.000 0.978 127 T CA -0.622 61.531 62.100 0.089 0.000 1.013 127 T CB 0.590 69.506 68.868 0.079 0.000 1.000 127 T HN 0.201 nan 8.240 nan 0.000 0.447 128 L N 4.259 125.493 121.223 0.019 0.000 2.601 128 L HA 0.217 4.557 4.340 -0.000 0.000 0.277 128 L C 0.256 177.075 176.870 -0.085 0.000 1.219 128 L CA 0.675 55.459 54.840 -0.092 0.000 0.915 128 L CB -0.621 41.406 42.059 -0.053 0.000 1.160 128 L HN 0.598 nan 8.230 nan 0.000 0.494 129 L N 3.824 124.952 121.223 -0.159 0.000 2.331 129 L HA 0.409 4.749 4.340 -0.000 0.000 0.268 129 L C 1.126 177.939 176.870 -0.095 0.000 1.015 129 L CA -0.669 54.131 54.840 -0.067 0.000 0.807 129 L CB 0.805 42.842 42.059 -0.038 0.000 1.293 129 L HN 0.457 nan 8.230 nan 0.000 0.451 130 N N 1.512 120.236 118.700 0.040 0.000 2.878 130 N HA 0.017 4.757 4.740 -0.000 0.000 0.282 130 N C -0.561 174.980 175.510 0.051 0.000 1.284 130 N CA 0.214 53.327 53.050 0.104 0.000 1.053 130 N CB 0.094 38.663 38.487 0.136 0.000 1.382 130 N HN 0.500 nan 8.380 nan 0.000 0.529 131 E N 0.278 120.469 120.200 -0.015 0.000 2.174 131 E HA 0.400 4.750 4.350 -0.000 0.000 0.282 131 E C -0.429 176.166 176.600 -0.008 0.000 0.992 131 E CA -0.594 55.804 56.400 -0.003 0.000 0.803 131 E CB 1.318 31.011 29.700 -0.012 0.000 1.090 131 E HN 0.270 nan 8.360 nan 0.000 0.396 132 A N 4.069 126.907 122.820 0.030 0.000 2.346 132 A HA 0.254 4.573 4.320 -0.000 0.000 0.252 132 A C -0.214 177.374 177.584 0.008 0.000 1.089 132 A CA -0.337 51.726 52.037 0.043 0.000 0.797 132 A CB 0.195 19.247 19.000 0.087 0.000 1.047 132 A HN 0.805 nan 8.150 nan 0.000 0.494 133 N N -0.940 117.765 118.700 0.008 0.000 2.262 133 N HA 0.415 5.155 4.740 -0.000 0.000 0.295 133 N C -0.029 175.504 175.510 0.037 0.000 1.161 133 N CA -0.799 52.248 53.050 -0.006 0.000 0.767 133 N CB 1.398 39.840 38.487 -0.075 0.000 1.499 133 N HN 0.396 nan 8.380 nan 0.000 0.476 134 I N 0.683 121.271 120.570 0.030 0.000 3.001 134 I HA 0.004 4.174 4.170 -0.000 0.000 0.268 134 I C 0.902 177.048 176.117 0.048 0.000 1.267 134 I CA 0.508 61.834 61.300 0.044 0.000 1.472 134 I CB -0.047 37.973 38.000 0.033 0.000 1.089 134 I HN 0.607 nan 8.210 nan 0.000 0.468 135 I N 0.049 120.639 120.570 0.034 0.000 2.133 135 I HA -0.298 3.872 4.170 -0.000 0.000 0.238 135 I C 1.996 178.163 176.117 0.084 0.000 1.074 135 I CA 1.552 62.874 61.300 0.037 0.000 1.342 135 I CB -0.201 37.803 38.000 0.007 0.000 1.053 135 I HN 0.187 nan 8.210 nan 0.000 0.404 136 L N -0.665 120.630 121.223 0.121 0.000 2.357 136 L HA 0.283 4.623 4.340 -0.000 0.000 0.211 136 L C 1.563 178.644 176.870 0.351 0.000 1.075 136 L CA 1.083 56.077 54.840 0.258 0.000 0.830 136 L CB 0.021 42.252 42.059 0.286 0.000 0.996 136 L HN 0.426 nan 8.230 nan 0.000 0.467 137 G N -0.641 108.336 108.800 0.295 0.000 2.184 137 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.206 137 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.206 137 G C 0.105 175.247 174.900 0.404 0.000 0.995 137 G CA -0.054 45.210 45.100 0.273 0.000 0.651 137 G HN 0.286 nan 8.290 nan 0.000 0.511 138 F N -2.377 117.614 119.950 0.068 0.000 2.829 138 F HA 0.762 5.288 4.527 -0.000 0.000 0.319 138 F C -0.547 175.306 175.800 0.087 0.000 1.153 138 F CA -1.691 56.353 58.000 0.075 0.000 0.912 138 F CB 0.549 39.597 39.000 0.082 0.000 1.292 138 F HN 0.992 nan 8.300 nan 0.000 0.447 139 A N 3.528 126.248 122.820 -0.167 0.000 2.395 139 A HA 0.598 4.918 4.320 -0.000 0.000 0.286 139 A C -2.539 174.699 177.584 -0.577 0.000 1.193 139 A CA -1.350 50.530 52.037 -0.262 0.000 0.852 139 A CB -0.958 18.051 19.000 0.015 0.000 1.118 139 A HN 0.502 nan 8.150 nan 0.000 0.524 140 P HA 0.207 nan 4.420 nan 0.000 0.276 140 P C -2.843 174.301 177.300 -0.261 0.000 1.230 140 P CA -1.511 61.194 63.100 -0.658 0.000 0.776 140 P CB 0.457 31.960 31.700 -0.329 0.000 0.888 141 P HA 0.182 nan 4.420 nan 0.000 0.269 141 P C -0.662 176.423 177.300 -0.359 0.000 1.252 141 P CA 0.520 63.416 63.100 -0.340 0.000 0.780 141 P CB 0.395 31.852 31.700 -0.406 0.000 0.829 142 L N 4.307 125.502 121.223 -0.046 0.000 2.327 142 L HA 0.630 4.970 4.340 -0.000 0.000 0.258 142 L C 0.696 177.469 176.870 -0.161 0.000 1.024 142 L CA -1.030 53.733 54.840 -0.128 0.000 0.825 142 L CB 2.049 43.983 42.059 -0.209 0.000 1.386 142 L HN 0.526 nan 8.230 nan 0.000 0.417 143 H N -1.531 117.244 119.070 -0.492 0.000 2.949 143 H HA 0.677 5.233 4.556 -0.000 0.000 0.356 143 H C -1.859 172.966 175.328 -0.839 0.000 1.212 143 H CA -1.040 54.583 56.048 -0.708 0.000 1.136 143 H CB 1.894 31.195 29.762 -0.768 0.000 1.869 143 H HN 0.371 nan 8.280 nan 0.000 0.556 144 Y N -0.242 120.035 120.300 -0.038 0.000 2.462 144 Y HA 0.423 4.973 4.550 -0.000 0.000 0.346 144 Y C 0.189 175.888 175.900 -0.336 0.000 0.976 144 Y CA -0.917 57.058 58.100 -0.209 0.000 1.044 144 Y CB 2.601 41.020 38.460 -0.068 0.000 1.230 144 Y HN 0.742 nan 8.280 nan 0.000 0.455 145 T N 2.920 117.227 114.554 -0.411 0.000 2.885 145 T HA 0.794 5.144 4.350 -0.000 0.000 0.285 145 T C -1.509 172.728 174.700 -0.771 0.000 1.019 145 T CA -0.491 61.379 62.100 -0.383 0.000 1.010 145 T CB 0.407 69.121 68.868 -0.256 0.000 1.022 145 T HN 0.397 nan 8.240 nan 0.000 0.466 146 F N 0.970 120.808 119.950 -0.186 0.000 2.613 146 F HA 0.619 5.146 4.527 -0.000 0.000 0.310 146 F C 0.071 175.731 175.800 -0.234 0.000 1.085 146 F CA -0.708 57.151 58.000 -0.236 0.000 0.945 146 F CB 2.909 41.827 39.000 -0.137 0.000 1.298 146 F HN 0.405 nan 8.300 nan 0.000 0.455 147 T N 1.096 115.631 114.554 -0.032 0.000 3.335 147 T HA 0.308 4.657 4.350 -0.000 0.000 0.321 147 T C -1.243 173.450 174.700 -0.012 0.000 0.960 147 T CA -1.002 61.068 62.100 -0.049 0.000 1.034 147 T CB 0.947 69.752 68.868 -0.104 0.000 1.040 147 T HN 0.571 nan 8.240 nan 0.000 0.454 148 D N 2.020 122.418 120.400 -0.004 0.000 2.451 148 D HA 0.547 5.186 4.640 -0.000 0.000 0.259 148 D C 1.584 177.886 176.300 0.003 0.000 1.201 148 D CA -0.672 53.321 54.000 -0.011 0.000 1.028 148 D CB 0.428 41.209 40.800 -0.032 0.000 1.095 148 D HN 0.383 nan 8.370 nan 0.000 0.539 149 A N -0.230 122.589 122.820 -0.003 0.000 2.076 149 A HA -0.139 4.181 4.320 -0.000 0.000 0.220 149 A C 2.014 179.604 177.584 0.010 0.000 1.160 149 A CA 2.013 54.056 52.037 0.009 0.000 0.653 149 A CB -1.130 17.870 19.000 0.001 0.000 0.801 149 A HN 0.602 nan 8.150 nan 0.000 0.455 150 S N -2.199 113.502 115.700 0.002 0.000 2.461 150 S HA 0.333 4.803 4.470 -0.000 0.000 0.228 150 S C 1.536 176.141 174.600 0.009 0.000 1.005 150 S CA 1.309 59.511 58.200 0.003 0.000 0.942 150 S CB -0.127 63.071 63.200 -0.004 0.000 0.776 150 S HN 1.845 nan 8.310 nan 0.000 0.514 151 G N 0.306 109.114 108.800 0.014 0.000 2.238 151 G HA2 -0.211 3.748 3.960 -0.000 0.000 0.217 151 G HA3 -0.211 3.748 3.960 -0.000 0.000 0.217 151 G C -0.119 174.791 174.900 0.017 0.000 0.996 151 G CA 0.040 45.152 45.100 0.021 0.000 0.632 151 G HN 0.577 nan 8.290 nan 0.000 0.503 152 E N 0.714 120.919 120.200 0.008 0.000 2.418 152 E HA 0.509 4.859 4.350 -0.000 0.000 0.261 152 E C -0.177 176.424 176.600 0.002 0.000 1.070 152 E CA 0.718 57.120 56.400 0.004 0.000 0.931 152 E CB 0.557 30.255 29.700 -0.003 0.000 0.954 152 E HN 0.231 nan 8.360 nan 0.000 0.439 153 S N 1.037 116.735 115.700 -0.003 0.000 2.546 153 S HA 0.566 5.036 4.470 -0.000 0.000 0.274 153 S C -0.896 173.687 174.600 -0.027 0.000 1.121 153 S CA -0.733 57.460 58.200 -0.012 0.000 0.887 153 S CB 0.966 64.161 63.200 -0.009 0.000 1.094 153 S HN 0.494 nan 8.310 nan 0.000 0.474 154 I N -1.360 119.203 120.570 -0.012 0.000 3.074 154 I HA 0.897 5.067 4.170 -0.000 0.000 0.310 154 I C -1.465 174.646 176.117 -0.010 0.000 1.153 154 I CA -1.219 60.076 61.300 -0.008 0.000 0.993 154 I CB 2.058 40.087 38.000 0.049 0.000 1.237 154 I HN 0.317 nan 8.210 nan 0.000 0.443 155 V N 4.574 124.487 119.914 -0.003 0.000 2.409 155 V HA 0.431 4.551 4.120 -0.000 0.000 0.290 155 V C -0.334 175.870 176.094 0.184 0.000 1.017 155 V CA -0.416 61.906 62.300 0.037 0.000 0.841 155 V CB 1.364 33.142 31.823 -0.075 0.000 1.003 155 V HN 0.448 nan 8.190 nan 0.000 0.426 156 I N 3.938 124.645 120.570 0.229 0.000 2.325 156 I HA 0.478 4.648 4.170 -0.000 0.000 0.291 156 I C 0.326 176.609 176.117 0.276 0.000 1.019 156 I CA -0.161 61.307 61.300 0.279 0.000 1.302 156 I CB 0.883 39.111 38.000 0.380 0.000 1.401 156 I HN 0.708 nan 8.210 nan 0.000 0.485 157 E N 8.169 128.514 120.200 0.242 0.000 2.244 157 E HA 0.340 4.690 4.350 -0.000 0.000 0.260 157 E C -2.430 174.336 176.600 0.278 0.000 0.884 157 E CA -1.723 54.789 56.400 0.187 0.000 0.777 157 E CB 2.486 32.295 29.700 0.182 0.000 1.197 157 E HN 0.296 nan 8.360 nan 0.000 0.416 158 P HA 0.144 nan 4.420 nan 0.000 0.256 158 P C -0.922 176.569 177.300 0.318 0.000 1.689 158 P CA -0.211 63.096 63.100 0.346 0.000 1.124 158 P CB 0.608 32.576 31.700 0.447 0.000 1.766 159 D N 2.850 123.414 120.400 0.272 0.000 2.466 159 D HA 0.070 4.710 4.640 -0.000 0.000 0.262 159 D C 1.584 177.962 176.300 0.131 0.000 1.177 159 D CA -0.386 53.752 54.000 0.230 0.000 1.035 159 D CB 1.352 42.303 40.800 0.251 0.000 1.105 159 D HN 0.199 nan 8.370 nan 0.000 0.551 160 K N -0.403 120.049 120.400 0.085 0.000 2.148 160 K HA -0.091 4.229 4.320 -0.000 0.000 0.204 160 K C 1.312 177.947 176.600 0.057 0.000 1.050 160 K CA 1.386 57.698 56.287 0.041 0.000 0.942 160 K CB -0.987 31.512 32.500 -0.002 0.000 0.724 160 K HN 0.392 nan 8.250 nan 0.000 0.446 161 T N -1.500 113.099 114.554 0.075 0.000 2.995 161 T HA 0.276 4.626 4.350 -0.000 0.000 0.269 161 T C 1.165 175.913 174.700 0.079 0.000 1.091 161 T CA 0.457 62.599 62.100 0.071 0.000 1.128 161 T CB -0.134 68.779 68.868 0.076 0.000 0.891 161 T HN 0.615 nan 8.240 nan 0.000 0.492 162 G N 0.675 109.536 108.800 0.101 0.000 2.325 162 G HA2 0.239 4.199 3.960 -0.000 0.000 0.285 162 G HA3 0.239 4.199 3.960 -0.000 0.000 0.285 162 G C -1.564 173.416 174.900 0.134 0.000 1.303 162 G CA -1.081 44.084 45.100 0.108 0.000 0.970 162 G HN 0.271 nan 8.290 nan 0.000 0.490 163 I N 1.556 122.202 120.570 0.127 0.000 2.452 163 I HA 0.379 4.549 4.170 -0.000 0.000 0.287 163 I C 0.607 176.782 176.117 0.097 0.000 1.079 163 I CA 0.464 61.848 61.300 0.140 0.000 1.387 163 I CB 1.220 39.301 38.000 0.136 0.000 1.404 163 I HN 0.415 nan 8.210 nan 0.000 0.522 164 T N 7.395 122.013 114.554 0.105 0.000 2.758 164 T HA 0.525 4.874 4.350 -0.000 0.000 0.285 164 T C -0.093 174.559 174.700 -0.080 0.000 0.981 164 T CA -0.413 61.689 62.100 0.004 0.000 0.965 164 T CB 0.764 69.666 68.868 0.058 0.000 0.927 164 T HN 0.154 nan 8.240 nan 0.000 0.448 165 I N 4.473 124.933 120.570 -0.184 0.000 2.339 165 I HA 0.289 4.459 4.170 -0.000 0.000 0.290 165 I C 0.161 176.104 176.117 -0.289 0.000 0.994 165 I CA -0.667 60.552 61.300 -0.136 0.000 1.191 165 I CB 0.912 38.877 38.000 -0.058 0.000 1.343 165 I HN 0.607 nan 8.210 nan 0.000 0.458 166 H N 6.648 125.725 119.070 0.012 0.000 2.511 166 H HA 0.480 5.036 4.556 -0.000 0.000 0.328 166 H C -0.294 174.986 175.328 -0.080 0.000 1.044 166 H CA -0.701 55.331 56.048 -0.028 0.000 1.212 166 H CB 1.652 31.362 29.762 -0.088 0.000 1.428 166 H HN 0.494 nan 8.280 nan 0.000 0.483 167 R N 1.520 122.051 120.500 0.053 0.000 2.668 167 R HA 0.314 4.654 4.340 -0.000 0.000 0.279 167 R C -0.065 176.245 176.300 0.017 0.000 0.976 167 R CA -1.176 54.934 56.100 0.016 0.000 0.978 167 R CB 1.438 31.744 30.300 0.011 0.000 1.133 167 R HN 0.477 nan 8.270 nan 0.000 0.484 168 K N -0.088 120.314 120.400 0.003 0.000 3.071 168 K HA -0.193 4.127 4.320 -0.000 0.000 0.262 168 K C -0.445 176.166 176.600 0.017 0.000 0.977 168 K CA 0.950 57.244 56.287 0.012 0.000 0.721 168 K CB -1.796 30.721 32.500 0.027 0.000 1.293 168 K HN 0.717 nan 8.250 nan 0.000 0.475 169 T N 0.682 115.209 114.554 -0.045 0.000 2.785 169 T HA -0.014 4.336 4.350 -0.000 0.000 0.341 169 T C 1.869 176.599 174.700 0.050 0.000 1.093 169 T CA 0.534 62.584 62.100 -0.083 0.000 1.103 169 T CB 0.257 68.933 68.868 -0.321 0.000 1.011 169 T HN 0.476 nan 8.240 nan 0.000 0.549 170 I N -0.630 120.034 120.570 0.158 0.000 3.334 170 I HA 0.230 4.400 4.170 -0.000 0.000 0.282 170 I C 1.384 177.530 176.117 0.049 0.000 1.313 170 I CA 0.236 61.593 61.300 0.094 0.000 1.396 170 I CB -1.170 36.887 38.000 0.096 0.000 1.054 170 I HN 0.798 nan 8.210 nan 0.000 0.495 171 G N 2.380 111.209 108.800 0.049 0.000 2.338 171 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.296 171 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.296 171 G C -0.045 174.875 174.900 0.034 0.000 1.040 171 G CA 0.451 45.580 45.100 0.047 0.000 1.004 171 G HN 1.082 nan 8.290 nan 0.000 0.509 172 V N -2.189 117.730 119.914 0.008 0.000 2.841 172 V HA 0.940 5.060 4.120 -0.000 0.000 0.310 172 V C -0.355 175.712 176.094 -0.046 0.000 1.090 172 V CA -1.171 61.053 62.300 -0.125 0.000 0.930 172 V CB 2.377 33.947 31.823 -0.422 0.000 1.014 172 V HN 0.645 nan 8.190 nan 0.000 0.425 173 M N 3.485 123.067 119.600 -0.032 0.000 2.470 173 M HA 0.581 5.060 4.480 -0.000 0.000 0.285 173 M C -0.629 175.723 176.300 0.087 0.000 1.213 173 M CA -0.115 55.261 55.300 0.126 0.000 0.901 173 M CB 2.578 35.193 32.600 0.026 0.000 1.718 173 M HN 1.005 nan 8.290 nan 0.000 0.469 174 T N 1.267 115.941 114.554 0.200 0.000 1.654 174 T HA 0.492 4.842 4.350 -0.000 0.000 0.183 174 T C -0.267 174.613 174.700 0.300 0.000 0.710 174 T CA -0.287 61.920 62.100 0.178 0.000 1.182 174 T CB 0.524 69.492 68.868 0.167 0.000 3.311 174 T HN 0.762 nan 8.240 nan 0.000 0.424 175 N N 0.135 119.014 118.700 0.299 0.000 3.178 175 N HA 0.494 5.234 4.740 -0.000 0.000 0.352 175 N C -0.753 174.973 175.510 0.360 0.000 1.423 175 N CA -0.751 52.514 53.050 0.359 0.000 0.698 175 N CB 0.555 39.196 38.487 0.255 0.000 1.400 175 N HN 0.468 nan 8.380 nan 0.000 0.586 176 S N 0.651 116.468 115.700 0.195 0.000 2.593 176 S HA 0.339 4.809 4.470 -0.000 0.000 0.269 176 S C -2.322 172.234 174.600 -0.073 0.000 1.334 176 S CA -0.831 57.355 58.200 -0.024 0.000 1.015 176 S CB 0.786 63.812 63.200 -0.290 0.000 0.912 176 S HN 0.279 nan 8.310 nan 0.000 0.541 177 P HA 0.383 nan 4.420 nan 0.000 0.344 177 P C 0.365 177.362 177.300 -0.505 0.000 1.321 177 P CA -0.490 61.921 63.100 -1.147 0.000 0.773 177 P CB -0.196 30.658 31.700 -1.410 0.000 1.723 178 G N -1.961 106.556 108.800 -0.472 0.000 2.569 178 G HA2 -0.010 3.949 3.960 -0.000 0.000 0.249 178 G HA3 -0.010 3.949 3.960 -0.000 0.000 0.249 178 G C 0.239 175.183 174.900 0.073 0.000 1.216 178 G CA -0.106 45.021 45.100 0.045 0.000 0.845 178 G HN 0.420 nan 8.290 nan 0.000 0.568 179 Y N 0.540 120.809 120.300 -0.052 0.000 2.151 179 Y HA -0.249 4.301 4.550 -0.000 0.000 0.284 179 Y C 2.661 178.461 175.900 -0.168 0.000 1.166 179 Y CA 2.638 60.635 58.100 -0.172 0.000 1.163 179 Y CB 0.058 38.221 38.460 -0.495 0.000 0.974 179 Y HN 0.631 nan 8.280 nan 0.000 0.511 180 E N -0.365 119.703 120.200 -0.220 0.000 2.085 180 E HA -0.278 4.072 4.350 -0.000 0.000 0.194 180 E C 1.974 178.472 176.600 -0.170 0.000 0.994 180 E CA 1.860 58.191 56.400 -0.114 0.000 0.801 180 E CB -0.905 28.875 29.700 0.133 0.000 0.743 180 E HN 0.657 nan 8.360 nan 0.000 0.453 181 W N 0.532 121.664 121.300 -0.279 0.000 2.358 181 W HA -0.188 4.472 4.660 -0.001 0.000 0.303 181 W C 2.210 178.473 176.519 -0.425 0.000 1.208 181 W CA 2.168 59.316 57.345 -0.328 0.000 1.274 181 W CB -0.265 28.965 29.460 -0.383 0.000 1.138 181 W HN 0.224 nan 8.180 nan 0.000 0.515 182 H N -0.666 118.279 119.070 -0.209 0.000 2.357 182 H HA -0.143 4.413 4.556 -0.000 0.000 0.301 182 H C 2.073 176.995 175.328 -0.677 0.000 1.082 182 H CA 1.781 57.444 56.048 -0.642 0.000 1.342 182 H CB -0.778 28.081 29.762 -1.506 0.000 1.389 182 H HN 0.343 nan 8.280 nan 0.000 0.511 183 Q N 0.442 119.910 119.800 -0.552 0.000 2.291 183 Q HA -0.110 4.229 4.340 -0.000 0.000 0.206 183 Q C 2.070 177.916 176.000 -0.258 0.000 0.976 183 Q CA 1.708 57.271 55.803 -0.399 0.000 0.875 183 Q CB 0.172 28.594 28.738 -0.526 0.000 0.927 183 Q HN 0.490 nan 8.270 nan 0.000 0.450 184 T N -2.810 111.539 114.554 -0.342 0.000 3.037 184 T HA 0.016 4.365 4.350 -0.000 0.000 0.251 184 T C 1.319 175.796 174.700 -0.372 0.000 1.079 184 T CA 0.485 62.402 62.100 -0.305 0.000 1.067 184 T CB -0.138 68.563 68.868 -0.278 0.000 0.948 184 T HN 0.238 nan 8.240 nan 0.000 0.496 185 N N 0.712 119.079 118.700 -0.554 0.000 2.309 185 N HA -0.021 4.719 4.740 -0.000 0.000 0.182 185 N C 1.877 177.370 175.510 -0.028 0.000 1.018 185 N CA 0.869 53.652 53.050 -0.446 0.000 0.876 185 N CB -0.210 37.854 38.487 -0.705 0.000 0.972 185 N HN 0.451 nan 8.380 nan 0.000 0.434 186 L N 0.943 122.170 121.223 0.008 0.000 2.042 186 L HA -0.189 4.150 4.340 -0.000 0.000 0.210 186 L C 2.469 179.467 176.870 0.213 0.000 1.076 186 L CA 1.182 56.140 54.840 0.196 0.000 0.749 186 L CB -0.486 41.626 42.059 0.089 0.000 0.893 186 L HN 0.157 nan 8.230 nan 0.000 0.432 187 R N 0.498 121.037 120.500 0.065 0.000 2.119 187 R HA -0.203 4.136 4.340 -0.000 0.000 0.246 187 R C 2.120 178.418 176.300 -0.004 0.000 1.146 187 R CA 1.567 57.683 56.100 0.028 0.000 0.962 187 R CB -0.709 29.566 30.300 -0.042 0.000 0.863 187 R HN 0.384 nan 8.270 nan 0.000 0.442 188 A N -0.382 122.398 122.820 -0.068 0.000 2.252 188 A HA -0.038 4.282 4.320 -0.000 0.000 0.207 188 A C 0.353 177.602 177.584 -0.558 0.000 1.194 188 A CA 0.604 52.465 52.037 -0.292 0.000 0.809 188 A CB -0.079 18.689 19.000 -0.387 0.000 0.814 188 A HN 0.407 nan 8.150 nan 0.000 0.482 189 Y N -1.282 119.003 120.300 -0.025 0.000 2.779 189 Y HA 0.199 4.749 4.550 -0.001 0.000 0.251 189 Y C 1.419 177.226 175.900 -0.154 0.000 1.145 189 Y CA -0.597 57.428 58.100 -0.126 0.000 1.201 189 Y CB -0.021 38.322 38.460 -0.194 0.000 1.281 189 Y HN 0.407 nan 8.280 nan 0.000 0.563 190 I N -2.363 118.279 120.570 0.119 0.000 2.916 190 I HA 0.059 4.229 4.170 -0.000 0.000 0.267 190 I C 1.533 177.716 176.117 0.109 0.000 1.263 190 I CA 1.484 62.902 61.300 0.197 0.000 1.471 190 I CB -0.137 37.962 38.000 0.164 0.000 1.089 190 I HN 0.246 nan 8.210 nan 0.000 0.468 191 G N 1.554 110.362 108.800 0.013 0.000 3.440 191 G HA2 0.335 4.295 3.960 -0.000 0.000 0.263 191 G HA3 0.335 4.295 3.960 -0.000 0.000 0.263 191 G C 0.204 175.081 174.900 -0.038 0.000 1.236 191 G CA -0.148 44.951 45.100 -0.003 0.000 0.927 191 G HN 0.215 nan 8.290 nan 0.000 0.530 192 V N 2.580 122.430 119.914 -0.106 0.000 2.304 192 V HA 0.379 4.499 4.120 -0.000 0.000 0.262 192 V C 0.451 176.544 176.094 -0.002 0.000 1.061 192 V CA -0.210 62.005 62.300 -0.141 0.000 0.872 192 V CB 0.214 31.781 31.823 -0.425 0.000 1.077 192 V HN 0.428 nan 8.190 nan 0.000 0.480 193 T N 3.156 117.695 114.554 -0.025 0.000 2.926 193 T HA 0.556 4.906 4.350 -0.000 0.000 0.289 193 T C -2.340 172.224 174.700 -0.228 0.000 1.054 193 T CA -2.116 59.870 62.100 -0.190 0.000 1.015 193 T CB 2.172 70.969 68.868 -0.118 0.000 1.167 193 T HN 0.273 nan 8.240 nan 0.000 0.526 194 P HA 0.207 nan 4.420 nan 0.000 0.249 194 P C -0.304 176.895 177.300 -0.168 0.000 1.229 194 P CA -0.031 62.897 63.100 -0.286 0.000 0.788 194 P CB -0.050 31.435 31.700 -0.358 0.000 1.072 195 N N 0.692 119.307 118.700 -0.141 0.000 2.524 195 N HA 0.276 5.016 4.740 -0.000 0.000 0.283 195 N C -2.535 172.941 175.510 -0.057 0.000 1.142 195 N CA -2.004 50.998 53.050 -0.080 0.000 0.984 195 N CB -0.426 38.026 38.487 -0.059 0.000 1.155 195 N HN -0.032 nan 8.380 nan 0.000 0.467 196 P HA 0.303 nan 4.420 nan 0.000 0.279 196 P C -2.384 174.894 177.300 -0.037 0.000 1.239 196 P CA -0.966 62.110 63.100 -0.040 0.000 0.789 196 P CB -0.052 31.627 31.700 -0.034 0.000 0.933 197 P HA 0.050 nan 4.420 nan 0.000 0.266 197 P C -0.016 177.263 177.300 -0.035 0.000 1.195 197 P CA 0.088 63.164 63.100 -0.040 0.000 0.768 197 P CB 0.379 32.047 31.700 -0.053 0.000 0.838 198 Q N 1.380 121.163 119.800 -0.029 0.000 2.474 198 Q HA 0.033 4.373 4.340 -0.000 0.000 0.256 198 Q C -0.225 175.759 176.000 -0.027 0.000 1.048 198 Q CA 0.075 55.863 55.803 -0.024 0.000 0.922 198 Q CB 0.379 29.106 28.738 -0.019 0.000 1.288 198 Q HN 0.437 nan 8.270 nan 0.000 0.484 199 D N 1.109 121.495 120.400 -0.022 0.000 2.372 199 D HA 0.290 4.930 4.640 -0.000 0.000 0.243 199 D C -0.157 176.131 176.300 -0.020 0.000 1.121 199 D CA 0.176 54.163 54.000 -0.021 0.000 0.898 199 D CB 0.467 41.259 40.800 -0.014 0.000 1.202 199 D HN 0.344 nan 8.370 nan 0.000 0.428 200 I N -2.329 118.229 120.570 -0.021 0.000 3.239 200 I HA 0.599 4.769 4.170 -0.000 0.000 0.314 200 I C -0.755 175.354 176.117 -0.013 0.000 1.126 200 I CA -1.186 60.103 61.300 -0.018 0.000 0.973 200 I CB 1.894 39.881 38.000 -0.022 0.000 1.252 200 I HN 0.077 nan 8.210 nan 0.000 0.463 201 M N 2.669 122.263 119.600 -0.011 0.000 2.383 201 M HA 0.540 5.020 4.480 -0.000 0.000 0.325 201 M C -1.080 175.215 176.300 -0.007 0.000 1.092 201 M CA -0.468 54.828 55.300 -0.007 0.000 0.961 201 M CB 2.241 34.838 32.600 -0.005 0.000 1.672 201 M HN 0.576 nan 8.290 nan 0.000 0.438 202 M N 3.684 123.281 119.600 -0.005 0.000 2.065 202 M HA 0.349 4.829 4.480 -0.000 0.000 0.308 202 M C 0.388 176.686 176.300 -0.002 0.000 0.939 202 M CA -0.095 55.203 55.300 -0.005 0.000 0.890 202 M CB 0.621 33.219 32.600 -0.005 0.000 1.383 202 M HN 1.041 nan 8.290 nan 0.000 0.381 203 G N 2.360 111.158 108.800 -0.003 0.000 2.559 203 G HA2 -0.258 3.701 3.960 -0.000 0.000 0.282 203 G HA3 -0.258 3.701 3.960 -0.000 0.000 0.282 203 G C 0.175 175.074 174.900 -0.001 0.000 1.177 203 G CA 0.287 45.386 45.100 -0.001 0.000 0.960 203 G HN 0.570 nan 8.290 nan 0.000 0.540 204 D N 0.471 120.872 120.400 0.000 0.000 2.369 204 D HA 0.316 4.956 4.640 -0.000 0.000 0.211 204 D C 0.805 177.106 176.300 0.002 0.000 1.077 204 D CA 0.020 54.020 54.000 0.001 0.000 0.842 204 D CB 0.392 41.193 40.800 0.001 0.000 0.947 204 D HN 0.367 nan 8.370 nan 0.000 0.509 205 L N 1.419 122.644 121.223 0.003 0.000 2.305 205 L HA 0.277 4.617 4.340 -0.000 0.000 0.281 205 L C -0.412 176.461 176.870 0.004 0.000 1.085 205 L CA -0.091 54.753 54.840 0.006 0.000 0.813 205 L CB 0.899 42.962 42.059 0.008 0.000 1.157 205 L HN -0.249 nan 8.230 nan 0.000 0.436 206 D N 5.715 126.119 120.400 0.007 0.000 2.177 206 D HA 0.480 5.120 4.640 -0.000 0.000 0.247 206 D C -0.747 175.557 176.300 0.007 0.000 1.063 206 D CA 0.125 54.128 54.000 0.005 0.000 0.867 206 D CB 1.816 42.619 40.800 0.005 0.000 1.168 206 D HN 0.445 nan 8.370 nan 0.000 0.445 207 L N 1.217 122.439 121.223 -0.001 0.000 2.385 207 L HA 0.543 4.883 4.340 -0.000 0.000 0.273 207 L C 0.238 177.099 176.870 -0.015 0.000 0.990 207 L CA -0.523 54.313 54.840 -0.006 0.000 0.821 207 L CB 2.262 44.309 42.059 -0.020 0.000 1.279 207 L HN 0.276 nan 8.230 nan 0.000 0.412 208 T N 1.657 116.205 114.554 -0.011 0.000 2.894 208 T HA 0.687 5.036 4.350 -0.000 0.000 0.309 208 T C -2.724 171.961 174.700 -0.026 0.000 1.208 208 T CA -1.136 60.954 62.100 -0.017 0.000 1.016 208 T CB 1.991 70.862 68.868 0.005 0.000 1.192 208 T HN 0.416 nan 8.240 nan 0.000 0.491 209 P HA 0.356 nan 4.420 nan 0.000 0.275 209 P C 0.564 177.908 177.300 0.073 0.000 1.266 209 P CA -0.586 62.447 63.100 -0.112 0.000 0.793 209 P CB 0.362 32.001 31.700 -0.102 0.000 1.074 210 F N -0.541 119.405 119.950 -0.007 0.000 2.113 210 F HA 0.041 4.568 4.527 -0.000 0.000 0.297 210 F C 2.190 177.985 175.800 -0.009 0.000 1.103 210 F CA 1.892 59.888 58.000 -0.007 0.000 1.248 210 F CB -1.320 37.677 39.000 -0.005 0.000 0.999 210 F HN 0.529 nan 8.300 nan 0.000 0.475 211 G N -2.469 106.452 108.800 0.202 0.000 2.892 211 G HA2 0.355 4.315 3.960 -0.000 0.000 0.184 211 G HA3 0.355 4.315 3.960 -0.000 0.000 0.184 211 G C -0.560 174.369 174.900 0.048 0.000 1.238 211 G CA 0.140 45.296 45.100 0.094 0.000 0.722 211 G HN 0.174 nan 8.290 nan 0.000 0.777 212 Q N -2.189 117.635 119.800 0.039 0.000 2.687 212 Q HA 0.494 4.834 4.340 -0.000 0.000 0.295 212 Q C -0.097 175.902 176.000 -0.001 0.000 0.920 212 Q CA 0.378 56.183 55.803 0.004 0.000 0.766 212 Q CB 1.712 30.444 28.738 -0.010 0.000 1.467 212 Q HN 1.524 nan 8.270 nan 0.000 0.415 213 G N 0.170 108.957 108.800 -0.022 0.000 2.225 213 G HA2 -0.137 3.822 3.960 -0.000 0.000 0.264 213 G HA3 -0.137 3.822 3.960 -0.000 0.000 0.264 213 G C 0.382 175.282 174.900 0.001 0.000 1.060 213 G CA 0.703 45.791 45.100 -0.020 0.000 0.833 213 G HN 0.876 nan 8.290 nan 0.000 0.498 214 A N -0.603 122.207 122.820 -0.017 0.000 2.147 214 A HA 0.562 4.881 4.320 -0.000 0.000 0.211 214 A C 2.484 180.055 177.584 -0.023 0.000 1.160 214 A CA 1.571 53.591 52.037 -0.028 0.000 0.781 214 A CB -0.190 18.773 19.000 -0.062 0.000 0.842 214 A HN 1.527 nan 8.150 nan 0.000 0.475 215 G N -0.114 108.674 108.800 -0.021 0.000 2.509 215 G HA2 0.069 4.028 3.960 -0.000 0.000 0.218 215 G HA3 0.069 4.028 3.960 -0.000 0.000 0.218 215 G C 1.263 176.169 174.900 0.009 0.000 1.124 215 G CA 0.997 46.084 45.100 -0.021 0.000 0.776 215 G HN 0.627 nan 8.290 nan 0.000 0.547 216 G N 0.039 108.874 108.800 0.058 0.000 2.848 216 G HA2 0.183 4.143 3.960 -0.000 0.000 0.208 216 G HA3 0.183 4.143 3.960 -0.000 0.000 0.208 216 G C 0.668 175.597 174.900 0.049 0.000 1.152 216 G CA -0.304 44.868 45.100 0.120 0.000 0.789 216 G HN 0.437 nan 8.290 nan 0.000 0.531 217 L N 0.707 121.941 121.223 0.018 0.000 2.584 217 L HA 0.444 4.784 4.340 -0.000 0.000 0.272 217 L C 1.257 178.133 176.870 0.011 0.000 1.195 217 L CA 1.501 56.345 54.840 0.006 0.000 0.920 217 L CB 0.364 42.411 42.059 -0.020 0.000 1.173 217 L HN 0.326 nan 8.230 nan 0.000 0.489 218 G N 3.427 112.244 108.800 0.028 0.000 2.218 218 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.216 218 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.216 218 G C -0.150 174.826 174.900 0.128 0.000 0.994 218 G CA -0.065 45.076 45.100 0.069 0.000 0.637 218 G HN 0.744 nan 8.290 nan 0.000 0.505 219 L N 3.882 125.119 121.223 0.022 0.000 2.462 219 L HA 0.526 4.866 4.340 -0.000 0.000 0.272 219 L C -0.888 175.940 176.870 -0.070 0.000 1.166 219 L CA -1.576 53.202 54.840 -0.103 0.000 0.880 219 L CB 0.126 42.080 42.059 -0.175 0.000 1.142 219 L HN 0.157 nan 8.230 nan 0.000 0.473 220 P HA 0.313 nan 4.420 nan 0.000 0.276 220 P C -0.090 177.149 177.300 -0.102 0.000 1.252 220 P CA -0.426 62.633 63.100 -0.068 0.000 0.802 220 P CB 1.143 32.809 31.700 -0.057 0.000 1.035 221 G N -0.484 108.250 108.800 -0.111 0.000 3.443 221 G HA2 0.047 4.006 3.960 -0.000 0.000 0.252 221 G HA3 0.047 4.006 3.960 -0.000 0.000 0.252 221 G C 0.197 174.894 174.900 -0.339 0.000 1.015 221 G CA -0.211 44.788 45.100 -0.169 0.000 0.891 221 G HN 0.646 nan 8.290 nan 0.000 0.510 222 D N -0.048 120.188 120.400 -0.273 0.000 2.398 222 D HA 0.169 4.809 4.640 -0.000 0.000 0.264 222 D C -0.266 175.780 176.300 -0.423 0.000 1.263 222 D CA -0.296 53.496 54.000 -0.347 0.000 1.037 222 D CB 0.700 41.429 40.800 -0.118 0.000 1.101 222 D HN -0.038 nan 8.370 nan 0.000 0.551 223 F N -0.861 119.110 119.950 0.035 0.000 2.698 223 F HA 0.110 4.637 4.527 -0.001 0.000 0.304 223 F C 0.726 176.546 175.800 0.033 0.000 1.108 223 F CA -0.651 57.370 58.000 0.034 0.000 1.263 223 F CB -0.125 38.895 39.000 0.032 0.000 1.013 223 F HN 0.201 nan 8.300 nan 0.000 0.532 224 T N -1.709 112.936 114.554 0.151 0.000 2.937 224 T HA 0.019 4.368 4.350 -0.000 0.000 0.316 224 T C -1.551 173.233 174.700 0.140 0.000 1.079 224 T CA -1.099 61.071 62.100 0.118 0.000 1.131 224 T CB 0.975 69.892 68.868 0.081 0.000 1.000 224 T HN -0.090 nan 8.240 nan 0.000 0.549 225 P HA -0.169 nan 4.420 nan 0.000 0.216 225 P C 1.956 179.392 177.300 0.226 0.000 1.153 225 P CA 1.644 64.847 63.100 0.171 0.000 0.858 225 P CB -0.161 31.641 31.700 0.171 0.000 0.789 226 S N -1.026 114.817 115.700 0.238 0.000 2.406 226 S HA -0.008 4.462 4.470 -0.000 0.000 0.228 226 S C 2.038 176.783 174.600 0.242 0.000 1.020 226 S CA 0.953 59.363 58.200 0.350 0.000 0.965 226 S CB -1.212 62.172 63.200 0.307 0.000 0.798 226 S HN 0.107 nan 8.310 nan 0.000 0.488 227 A N 2.209 125.111 122.820 0.138 0.000 1.872 227 A HA 0.125 4.445 4.320 -0.000 0.000 0.214 227 A C 2.343 179.947 177.584 0.033 0.000 1.187 227 A CA 1.255 53.312 52.037 0.034 0.000 0.614 227 A CB -0.691 18.306 19.000 -0.005 0.000 0.826 227 A HN 0.481 nan 8.150 nan 0.000 0.442 228 R N -1.481 119.076 120.500 0.095 0.000 2.096 228 R HA -0.157 4.182 4.340 -0.000 0.000 0.240 228 R C 1.847 178.186 176.300 0.064 0.000 1.139 228 R CA 1.837 57.995 56.100 0.096 0.000 0.952 228 R CB -0.755 29.629 30.300 0.140 0.000 0.854 228 R HN 0.565 nan 8.270 nan 0.000 0.436 229 F N 0.706 120.629 119.950 -0.044 0.000 2.120 229 F HA -0.232 4.295 4.527 -0.001 0.000 0.300 229 F C 1.702 177.450 175.800 -0.087 0.000 1.095 229 F CA 1.587 59.529 58.000 -0.098 0.000 1.249 229 F CB -0.139 38.742 39.000 -0.199 0.000 0.995 229 F HN -0.033 nan 8.300 nan 0.000 0.480 230 L N -0.462 120.833 121.223 0.120 0.000 2.005 230 L HA -0.192 4.148 4.340 -0.000 0.000 0.207 230 L C 2.700 179.484 176.870 -0.144 0.000 1.072 230 L CA 1.315 56.158 54.840 0.005 0.000 0.744 230 L CB -0.694 41.231 42.059 -0.225 0.000 0.895 230 L HN -0.003 nan 8.230 nan 0.000 0.433 231 R N -0.361 119.993 120.500 -0.242 0.000 2.083 231 R HA -0.152 4.187 4.340 -0.000 0.000 0.237 231 R C 2.175 178.300 176.300 -0.291 0.000 1.137 231 R CA 1.434 57.278 56.100 -0.427 0.000 0.951 231 R CB -0.623 29.551 30.300 -0.209 0.000 0.851 231 R HN 0.220 nan 8.270 nan 0.000 0.434 232 V N 0.615 120.439 119.914 -0.150 0.000 2.626 232 V HA -0.167 3.953 4.120 -0.000 0.000 0.252 232 V C 2.247 178.253 176.094 -0.146 0.000 1.067 232 V CA 1.783 64.022 62.300 -0.101 0.000 1.081 232 V CB -0.264 31.479 31.823 -0.134 0.000 0.686 232 V HN 0.393 nan 8.190 nan 0.000 0.468 233 A N -1.589 121.079 122.820 -0.255 0.000 1.911 233 A HA -0.053 4.267 4.320 -0.000 0.000 0.212 233 A C 2.000 179.408 177.584 -0.292 0.000 1.189 233 A CA 0.889 52.736 52.037 -0.317 0.000 0.639 233 A CB -0.518 18.230 19.000 -0.421 0.000 0.839 233 A HN 0.487 nan 8.150 nan 0.000 0.449 234 Y N -1.510 118.705 120.300 -0.142 0.000 2.314 234 Y HA -0.139 4.411 4.550 -0.000 0.000 0.293 234 Y C 2.071 178.172 175.900 0.334 0.000 1.129 234 Y CA 0.961 59.039 58.100 -0.037 0.000 1.201 234 Y CB -0.304 37.999 38.460 -0.262 0.000 0.999 234 Y HN 0.509 nan 8.280 nan 0.000 0.541 235 W N -0.397 121.014 121.300 0.184 0.000 2.770 235 W HA -0.022 4.638 4.660 -0.001 0.000 0.256 235 W C 2.331 178.886 176.519 0.059 0.000 1.291 235 W CA -0.037 57.394 57.345 0.142 0.000 1.396 235 W CB 0.093 29.616 29.460 0.105 0.000 1.114 235 W HN -0.127 nan 8.180 nan 0.000 0.637 236 K N 1.876 122.394 120.400 0.197 0.000 2.103 236 K HA -0.182 4.138 4.320 -0.000 0.000 0.204 236 K C 2.028 178.635 176.600 0.012 0.000 1.052 236 K CA 1.140 57.464 56.287 0.062 0.000 0.945 236 K CB -0.112 32.369 32.500 -0.033 0.000 0.722 236 K HN 0.022 nan 8.250 nan 0.000 0.443 237 K N -0.500 119.867 120.400 -0.056 0.000 2.026 237 K HA -0.171 4.148 4.320 -0.000 0.000 0.208 237 K C 1.596 178.078 176.600 -0.198 0.000 1.048 237 K CA 1.556 57.705 56.287 -0.229 0.000 0.929 237 K CB -0.084 32.125 32.500 -0.485 0.000 0.713 237 K HN 0.117 nan 8.250 nan 0.000 0.439 238 Y N 0.965 121.360 120.300 0.159 0.000 2.479 238 Y HA 0.129 4.679 4.550 -0.000 0.000 0.283 238 Y C 0.924 176.862 175.900 0.063 0.000 1.109 238 Y CA 0.240 58.419 58.100 0.131 0.000 1.239 238 Y CB -0.213 38.363 38.460 0.193 0.000 1.108 238 Y HN -0.105 nan 8.280 nan 0.000 0.548 239 T N 1.698 116.368 114.554 0.193 0.000 2.898 239 T HA -0.121 4.228 4.350 -0.000 0.000 0.331 239 T C 0.193 174.927 174.700 0.056 0.000 1.085 239 T CA 0.089 62.239 62.100 0.084 0.000 1.129 239 T CB 0.210 69.119 68.868 0.069 0.000 1.054 239 T HN 0.187 nan 8.240 nan 0.000 0.540 240 E N 1.296 121.507 120.200 0.019 0.000 2.384 240 E HA 0.046 4.396 4.350 -0.000 0.000 0.266 240 E C 0.122 176.725 176.600 0.005 0.000 1.012 240 E CA -0.130 56.276 56.400 0.011 0.000 0.901 240 E CB 0.437 30.131 29.700 -0.010 0.000 0.967 240 E HN 0.332 nan 8.360 nan 0.000 0.435 241 K N 2.060 122.463 120.400 0.006 0.000 2.441 241 K HA -0.071 4.249 4.320 -0.000 0.000 0.273 241 K C -0.328 176.266 176.600 -0.009 0.000 1.090 241 K CA -0.197 56.090 56.287 -0.001 0.000 1.158 241 K CB 0.215 32.716 32.500 0.000 0.000 0.847 241 K HN 0.468 nan 8.250 nan 0.000 0.483 242 A N 4.144 126.955 122.820 -0.015 0.000 2.483 242 A HA 0.018 4.338 4.320 -0.000 0.000 0.238 242 A C 0.657 178.229 177.584 -0.021 0.000 1.070 242 A CA 0.234 52.256 52.037 -0.025 0.000 0.770 242 A CB 0.442 19.418 19.000 -0.039 0.000 1.008 242 A HN 0.864 nan 8.150 nan 0.000 0.497 243 K N -0.032 120.354 120.400 -0.024 0.000 2.399 243 K HA 0.078 4.397 4.320 -0.000 0.000 0.196 243 K C 0.016 176.605 176.600 -0.018 0.000 1.117 243 K CA 0.856 57.132 56.287 -0.017 0.000 0.965 243 K CB 0.245 32.736 32.500 -0.015 0.000 0.983 243 K HN 0.950 nan 8.250 nan 0.000 0.531 244 N N -1.478 117.206 118.700 -0.027 0.000 2.831 244 N HA 0.039 4.779 4.740 -0.000 0.000 0.276 244 N C 0.309 175.794 175.510 -0.042 0.000 1.416 244 N CA -0.826 52.209 53.050 -0.026 0.000 0.799 244 N CB 0.646 39.120 38.487 -0.022 0.000 1.554 244 N HN -0.106 nan 8.380 nan 0.000 0.541 245 E N -0.794 119.387 120.200 -0.032 0.000 2.051 245 E HA -0.256 4.094 4.350 -0.000 0.000 0.192 245 E C 1.366 177.887 176.600 -0.132 0.000 0.991 245 E CA 2.145 58.518 56.400 -0.045 0.000 0.799 245 E CB -0.256 29.455 29.700 0.018 0.000 0.748 245 E HN 0.721 nan 8.360 nan 0.000 0.449 246 T N -0.512 113.971 114.554 -0.119 0.000 2.770 246 T HA -0.203 4.146 4.350 -0.000 0.000 0.263 246 T C 1.904 176.483 174.700 -0.202 0.000 1.039 246 T CA 1.539 63.526 62.100 -0.189 0.000 1.142 246 T CB -0.414 68.389 68.868 -0.108 0.000 0.868 246 T HN 0.459 nan 8.240 nan 0.000 0.435 247 E N 0.596 120.720 120.200 -0.126 0.000 2.347 247 E HA 0.108 4.457 4.350 -0.000 0.000 0.196 247 E C 2.296 178.823 176.600 -0.122 0.000 1.008 247 E CA 1.012 57.350 56.400 -0.104 0.000 0.852 247 E CB -0.888 28.776 29.700 -0.060 0.000 0.783 247 E HN 0.605 nan 8.360 nan 0.000 0.505 248 G N 0.787 109.502 108.800 -0.143 0.000 2.408 248 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.217 248 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.217 248 G C 1.616 176.355 174.900 -0.268 0.000 1.150 248 G CA 0.745 45.752 45.100 -0.155 0.000 0.776 248 G HN 0.234 nan 8.290 nan 0.000 0.542 249 V N 0.959 120.623 119.914 -0.415 0.000 2.667 249 V HA -0.108 4.012 4.120 -0.000 0.000 0.252 249 V C 3.025 178.670 176.094 -0.749 0.000 1.065 249 V CA 2.101 63.968 62.300 -0.722 0.000 1.083 249 V CB -0.474 30.751 31.823 -0.997 0.000 0.692 249 V HN 0.351 nan 8.190 nan 0.000 0.468 250 T N 0.435 114.750 114.554 -0.399 0.000 2.732 250 T HA -0.118 4.231 4.350 -0.000 0.000 0.261 250 T C 1.859 176.515 174.700 -0.074 0.000 1.040 250 T CA 1.486 63.459 62.100 -0.211 0.000 1.145 250 T CB -0.352 68.478 68.868 -0.064 0.000 0.866 250 T HN 0.436 nan 8.240 nan 0.000 0.427 251 N N 1.753 120.428 118.700 -0.041 0.000 2.060 251 N HA -0.069 4.671 4.740 -0.000 0.000 0.195 251 N C 1.859 177.383 175.510 0.023 0.000 1.028 251 N CA 1.021 54.090 53.050 0.031 0.000 0.861 251 N CB -0.823 37.658 38.487 -0.010 0.000 1.029 251 N HN 0.319 nan 8.380 nan 0.000 0.428 252 L N -0.420 120.742 121.223 -0.103 0.000 2.012 252 L HA -0.141 4.199 4.340 -0.000 0.000 0.210 252 L C 1.935 178.886 176.870 0.134 0.000 1.073 252 L CA 1.014 55.815 54.840 -0.065 0.000 0.748 252 L CB -0.416 41.518 42.059 -0.208 0.000 0.891 252 L HN 0.059 nan 8.230 nan 0.000 0.431 253 F N -1.134 118.761 119.950 -0.092 0.000 2.407 253 F HA -0.128 4.399 4.527 -0.000 0.000 0.299 253 F C 2.653 178.376 175.800 -0.129 0.000 1.097 253 F CA 0.705 58.627 58.000 -0.131 0.000 1.422 253 F CB -1.006 37.877 39.000 -0.195 0.000 1.067 253 F HN 0.171 nan 8.300 nan 0.000 0.539 254 H N -0.404 118.754 119.070 0.146 0.000 2.343 254 H HA 0.039 4.595 4.556 -0.001 0.000 0.303 254 H C 2.504 177.884 175.328 0.087 0.000 1.068 254 H CA 1.430 57.524 56.048 0.077 0.000 1.359 254 H CB -0.360 29.415 29.762 0.021 0.000 1.402 254 H HN 0.199 nan 8.280 nan 0.000 0.515 255 I N 0.779 121.481 120.570 0.220 0.000 2.226 255 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 255 I C 2.302 178.535 176.117 0.193 0.000 1.100 255 I CA 0.979 62.404 61.300 0.208 0.000 1.374 255 I CB -0.225 37.873 38.000 0.163 0.000 1.057 255 I HN 0.100 nan 8.210 nan 0.000 0.413 256 L N 0.281 121.594 121.223 0.151 0.000 2.291 256 L HA -0.131 4.208 4.340 -0.000 0.000 0.214 256 L C 2.764 179.696 176.870 0.103 0.000 1.120 256 L CA 1.144 56.049 54.840 0.108 0.000 0.799 256 L CB -0.598 41.510 42.059 0.081 0.000 0.925 256 L HN 0.375 nan 8.230 nan 0.000 0.446 257 S N -0.342 115.425 115.700 0.112 0.000 2.368 257 S HA -0.225 4.245 4.470 -0.000 0.000 0.225 257 S C 2.191 176.886 174.600 0.158 0.000 1.030 257 S CA 1.253 59.508 58.200 0.092 0.000 0.999 257 S CB -0.741 62.509 63.200 0.083 0.000 0.844 257 S HN 0.532 nan 8.310 nan 0.000 0.459 258 S N 1.432 117.261 115.700 0.215 0.000 2.488 258 S HA -0.086 4.383 4.470 -0.000 0.000 0.246 258 S C 1.430 176.210 174.600 0.299 0.000 0.992 258 S CA 1.011 59.378 58.200 0.278 0.000 0.963 258 S CB -0.860 62.590 63.200 0.416 0.000 0.754 258 S HN 1.389 nan 8.310 nan 0.000 0.519 259 V N -1.887 118.185 119.914 0.263 0.000 3.276 259 V HA 0.408 4.527 4.120 -0.000 0.000 0.319 259 V C 0.074 176.254 176.094 0.144 0.000 1.476 259 V CA -0.481 62.006 62.300 0.311 0.000 1.097 259 V CB -0.834 31.107 31.823 0.197 0.000 0.988 259 V HN 0.478 nan 8.190 nan 0.000 0.473 260 N N 2.181 120.935 118.700 0.091 0.000 2.452 260 N HA 0.247 4.987 4.740 -0.000 0.000 0.266 260 N C -0.524 174.873 175.510 -0.189 0.000 1.175 260 N CA -0.172 52.862 53.050 -0.028 0.000 0.945 260 N CB 0.755 39.240 38.487 -0.002 0.000 1.063 260 N HN 0.587 nan 8.380 nan 0.000 0.472 261 I N 5.402 125.766 120.570 -0.343 0.000 2.304 261 I HA 0.260 4.429 4.170 -0.000 0.000 0.291 261 I C -2.069 173.992 176.117 -0.093 0.000 1.018 261 I CA -2.098 58.851 61.300 -0.585 0.000 1.260 261 I CB 1.367 38.984 38.000 -0.639 0.000 1.390 261 I HN 0.339 nan 8.210 nan 0.000 0.475 262 P HA 0.136 nan 4.420 nan 0.000 0.274 262 P C -0.733 176.627 177.300 0.100 0.000 1.237 262 P CA -0.629 62.584 63.100 0.188 0.000 0.793 262 P CB 0.599 32.372 31.700 0.121 0.000 0.977 263 K N 1.210 121.648 120.400 0.064 0.000 2.447 263 K HA 0.309 4.629 4.320 -0.000 0.000 0.281 263 K C 1.275 177.855 176.600 -0.034 0.000 1.031 263 K CA 1.444 57.642 56.287 -0.150 0.000 1.019 263 K CB -0.562 31.727 32.500 -0.353 0.000 0.918 263 K HN 0.774 nan 8.250 nan 0.000 0.476 264 G N 1.179 109.968 108.800 -0.019 0.000 2.279 264 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.223 264 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.223 264 G C 0.762 175.682 174.900 0.033 0.000 1.015 264 G CA 0.181 45.284 45.100 0.005 0.000 0.621 264 G HN 0.617 nan 8.290 nan 0.000 0.506 265 V N -0.907 119.041 119.914 0.055 0.000 3.041 265 V HA 0.513 4.633 4.120 -0.000 0.000 0.260 265 V C 0.923 177.087 176.094 0.115 0.000 1.105 265 V CA 1.141 63.503 62.300 0.103 0.000 1.125 265 V CB 0.194 32.122 31.823 0.175 0.000 0.730 265 V HN 0.713 nan 8.190 nan 0.000 0.479 266 V N 2.202 122.157 119.914 0.069 0.000 2.443 266 V HA 0.535 4.655 4.120 -0.000 0.000 0.293 266 V C -0.335 175.768 176.094 0.015 0.000 1.021 266 V CA -0.476 61.859 62.300 0.057 0.000 0.848 266 V CB 1.609 33.461 31.823 0.048 0.000 0.998 266 V HN 0.316 nan 8.190 nan 0.000 0.424 267 L N 2.797 124.026 121.223 0.011 0.000 2.313 267 L HA 0.678 5.018 4.340 -0.000 0.000 0.268 267 L C 0.463 177.317 176.870 -0.027 0.000 1.010 267 L CA -0.406 54.427 54.840 -0.012 0.000 0.814 267 L CB 2.453 44.508 42.059 -0.006 0.000 1.304 267 L HN 0.522 nan 8.230 nan 0.000 0.441 268 T N -0.961 113.566 114.554 -0.044 0.000 2.910 268 T HA 0.199 4.549 4.350 -0.000 0.000 0.279 268 T C 1.186 175.860 174.700 -0.044 0.000 0.989 268 T CA -0.533 61.531 62.100 -0.059 0.000 0.968 268 T CB 0.812 69.625 68.868 -0.091 0.000 1.135 268 T HN 0.650 nan 8.240 nan 0.000 0.562 269 N N 0.633 119.305 118.700 -0.047 0.000 2.244 269 N HA -0.094 4.645 4.740 -0.000 0.000 0.183 269 N C 0.856 176.343 175.510 -0.038 0.000 1.016 269 N CA 0.887 53.914 53.050 -0.038 0.000 0.866 269 N CB 0.124 38.588 38.487 -0.038 0.000 0.980 269 N HN 0.576 nan 8.380 nan 0.000 0.430 270 E N 0.186 120.358 120.200 -0.048 0.000 2.476 270 E HA 0.156 4.506 4.350 -0.000 0.000 0.191 270 E C 0.759 177.337 176.600 -0.037 0.000 1.064 270 E CA 0.040 56.414 56.400 -0.043 0.000 0.866 270 E CB 0.147 29.815 29.700 -0.053 0.000 0.952 270 E HN 0.415 nan 8.360 nan 0.000 0.492 271 G N 1.865 110.643 108.800 -0.037 0.000 2.176 271 G HA2 -0.336 3.623 3.960 -0.000 0.000 0.252 271 G HA3 -0.336 3.623 3.960 -0.000 0.000 0.252 271 G C -0.158 174.723 174.900 -0.033 0.000 1.024 271 G CA -0.054 45.029 45.100 -0.029 0.000 0.755 271 G HN 0.162 nan 8.290 nan 0.000 0.507 272 K N 0.629 121.000 120.400 -0.050 0.000 2.298 272 K HA 0.382 4.701 4.320 -0.000 0.000 0.280 272 K C 0.796 177.367 176.600 -0.048 0.000 1.032 272 K CA 0.345 56.599 56.287 -0.055 0.000 0.958 272 K CB 1.003 33.447 32.500 -0.095 0.000 0.978 272 K HN 0.288 nan 8.250 nan 0.000 0.472 273 T N 0.914 115.458 114.554 -0.016 0.000 2.727 273 T HA 0.029 4.379 4.350 -0.000 0.000 0.295 273 T C -0.448 174.271 174.700 0.032 0.000 0.915 273 T CA -0.718 61.390 62.100 0.014 0.000 1.066 273 T CB 0.221 69.106 68.868 0.028 0.000 0.891 273 T HN 0.442 nan 8.240 nan 0.000 0.516 274 D N 4.526 124.905 120.400 -0.034 0.000 2.280 274 D HA 0.422 5.062 4.640 -0.000 0.000 0.243 274 D C -0.686 175.579 176.300 -0.058 0.000 1.129 274 D CA -0.342 53.581 54.000 -0.129 0.000 0.848 274 D CB 0.251 40.947 40.800 -0.174 0.000 1.107 274 D HN 0.693 nan 8.370 nan 0.000 0.471 275 Y N -0.510 119.675 120.300 -0.192 0.000 2.615 275 Y HA 0.524 5.074 4.550 -0.000 0.000 0.341 275 Y C -0.627 175.176 175.900 -0.163 0.000 1.089 275 Y CA -1.286 56.683 58.100 -0.217 0.000 1.049 275 Y CB 0.678 38.933 38.460 -0.342 0.000 1.296 275 Y HN 0.031 nan 8.280 nan 0.000 0.470 276 T N 4.412 118.975 114.554 0.016 0.000 2.750 276 T HA 0.168 4.518 4.350 -0.000 0.000 0.286 276 T C 1.492 176.246 174.700 0.090 0.000 0.911 276 T CA -0.143 61.944 62.100 -0.022 0.000 1.130 276 T CB -0.061 68.820 68.868 0.021 0.000 0.873 276 T HN 0.558 nan 8.240 nan 0.000 0.536 277 I N 2.606 123.107 120.570 -0.115 0.000 2.163 277 I HA 0.015 4.185 4.170 -0.000 0.000 0.240 277 I C 0.857 177.083 176.117 0.181 0.000 1.081 277 I CA 1.424 62.768 61.300 0.074 0.000 1.353 277 I CB -0.707 37.358 38.000 0.108 0.000 1.054 277 I HN 0.691 nan 8.210 nan 0.000 0.407 278 Y N -0.958 119.355 120.300 0.022 0.000 2.655 278 Y HA 0.678 5.228 4.550 -0.000 0.000 0.336 278 Y C -0.821 175.058 175.900 -0.034 0.000 1.154 278 Y CA -1.351 56.727 58.100 -0.037 0.000 1.055 278 Y CB 0.863 39.303 38.460 -0.033 0.000 1.295 278 Y HN -0.262 nan 8.280 nan 0.000 0.465 279 T N 2.108 116.710 114.554 0.080 0.000 2.861 279 T HA 0.669 5.019 4.350 -0.000 0.000 0.287 279 T C -0.924 173.860 174.700 0.140 0.000 1.003 279 T CA -0.742 61.311 62.100 -0.078 0.000 0.977 279 T CB 1.305 69.900 68.868 -0.455 0.000 0.996 279 T HN 0.887 nan 8.240 nan 0.000 0.448 280 S N 0.993 116.857 115.700 0.273 0.000 2.632 280 S HA 0.952 5.422 4.470 -0.000 0.000 0.289 280 S C -0.932 173.875 174.600 0.344 0.000 1.115 280 S CA -1.044 57.341 58.200 0.308 0.000 0.889 280 S CB 2.041 65.377 63.200 0.226 0.000 1.116 280 S HN 1.053 nan 8.310 nan 0.000 0.486 281 A N 1.996 124.981 122.820 0.275 0.000 2.498 281 A HA 0.885 5.205 4.320 -0.000 0.000 0.298 281 A C -0.561 177.133 177.584 0.184 0.000 1.075 281 A CA -1.027 51.081 52.037 0.118 0.000 0.714 281 A CB 1.608 20.536 19.000 -0.120 0.000 1.299 281 A HN 1.292 nan 8.150 nan 0.000 0.407 282 M N 0.376 120.130 119.600 0.257 0.000 2.618 282 M HA 0.766 5.246 4.480 -0.000 0.000 0.281 282 M C -1.230 175.247 176.300 0.296 0.000 1.267 282 M CA -0.577 54.926 55.300 0.339 0.000 0.845 282 M CB 1.530 34.407 32.600 0.461 0.000 1.732 282 M HN 0.838 nan 8.290 nan 0.000 0.461 283 C N 0.921 120.379 119.300 0.263 0.000 2.563 283 C HA 0.855 5.315 4.460 -0.000 0.000 0.314 283 C C 1.318 176.399 174.990 0.151 0.000 1.199 283 C CA 0.382 59.517 59.018 0.195 0.000 1.564 283 C CB 1.521 29.377 27.740 0.193 0.000 2.173 283 C HN 1.077 nan 8.230 nan 0.000 0.485 284 A N 2.496 125.387 122.820 0.118 0.000 1.930 284 A HA -0.001 4.319 4.320 -0.000 0.000 0.215 284 A C 1.826 179.448 177.584 0.063 0.000 1.176 284 A CA 1.271 53.358 52.037 0.083 0.000 0.632 284 A CB -0.323 18.715 19.000 0.063 0.000 0.819 284 A HN 0.884 nan 8.150 nan 0.000 0.445 285 Q N 0.076 119.913 119.800 0.062 0.000 2.187 285 Q HA -0.031 4.309 4.340 -0.000 0.000 0.199 285 Q C 2.237 178.267 176.000 0.051 0.000 0.957 285 Q CA 1.705 57.537 55.803 0.047 0.000 0.857 285 Q CB -0.216 28.546 28.738 0.040 0.000 0.929 285 Q HN 0.772 nan 8.270 nan 0.000 0.453 286 S N -0.932 114.809 115.700 0.068 0.000 2.503 286 S HA 0.120 4.589 4.470 -0.000 0.000 0.215 286 S C 0.336 174.971 174.600 0.059 0.000 1.003 286 S CA -0.056 58.182 58.200 0.063 0.000 0.910 286 S CB 0.211 63.457 63.200 0.078 0.000 0.790 286 S HN 0.155 nan 8.310 nan 0.000 0.514 287 K N 0.955 121.400 120.400 0.075 0.000 3.035 287 K HA -0.175 4.145 4.320 -0.000 0.000 0.262 287 K C -0.968 175.673 176.600 0.068 0.000 1.024 287 K CA 0.887 57.223 56.287 0.082 0.000 0.748 287 K CB -2.693 29.848 32.500 0.068 0.000 1.247 287 K HN 0.676 nan 8.250 nan 0.000 0.482 288 N N 0.291 119.018 118.700 0.045 0.000 2.438 288 N HA 0.350 5.090 4.740 -0.000 0.000 0.282 288 N C -1.067 174.380 175.510 -0.105 0.000 1.037 288 N CA -0.770 52.220 53.050 -0.100 0.000 0.942 288 N CB 0.645 38.985 38.487 -0.246 0.000 1.136 288 N HN 0.221 nan 8.380 nan 0.000 0.481 289 Y N 3.282 123.436 120.300 -0.243 0.000 2.328 289 Y HA 0.369 4.919 4.550 -0.000 0.000 0.333 289 Y C -1.369 174.474 175.900 -0.094 0.000 0.958 289 Y CA -0.736 57.337 58.100 -0.046 0.000 1.167 289 Y CB 0.358 38.863 38.460 0.075 0.000 1.151 289 Y HN 0.471 nan 8.280 nan 0.000 0.470 290 Y N 6.313 126.526 120.300 -0.145 0.000 2.453 290 Y HA 0.628 5.178 4.550 -0.000 0.000 0.326 290 Y C -0.804 175.137 175.900 0.069 0.000 1.186 290 Y CA -1.044 57.059 58.100 0.005 0.000 1.200 290 Y CB 1.437 39.904 38.460 0.012 0.000 1.247 290 Y HN 0.527 nan 8.280 nan 0.000 0.482 291 F N -0.658 119.372 119.950 0.134 0.000 2.654 291 F HA 0.627 5.154 4.527 -0.000 0.000 0.314 291 F C -1.486 174.305 175.800 -0.014 0.000 1.116 291 F CA -1.685 56.343 58.000 0.046 0.000 1.017 291 F CB 0.951 39.952 39.000 0.002 0.000 1.285 291 F HN 0.465 nan 8.300 nan 0.000 0.448 292 K N 3.353 123.651 120.400 -0.169 0.000 2.267 292 K HA 0.957 5.276 4.320 -0.000 0.000 0.236 292 K C -1.342 175.203 176.600 -0.091 0.000 1.030 292 K CA -0.945 55.194 56.287 -0.247 0.000 0.930 292 K CB 2.108 34.409 32.500 -0.332 0.000 1.182 292 K HN 0.807 nan 8.250 nan 0.000 0.474 293 L N -2.079 119.059 121.223 -0.141 0.000 2.301 293 L HA 0.376 4.716 4.340 -0.000 0.000 0.249 293 L C 0.744 177.581 176.870 -0.055 0.000 1.069 293 L CA -1.179 53.592 54.840 -0.116 0.000 0.865 293 L CB 0.175 42.055 42.059 -0.298 0.000 1.467 293 L HN 0.631 nan 8.230 nan 0.000 0.419 294 Y N 0.697 120.952 120.300 -0.074 0.000 2.128 294 Y HA -0.209 4.341 4.550 -0.001 0.000 0.284 294 Y C 1.683 177.543 175.900 -0.066 0.000 1.154 294 Y CA 2.142 60.223 58.100 -0.031 0.000 1.149 294 Y CB 0.119 38.618 38.460 0.066 0.000 0.976 294 Y HN 0.587 nan 8.280 nan 0.000 0.505 295 D N -0.681 119.733 120.400 0.023 0.000 2.339 295 D HA 0.012 4.651 4.640 -0.000 0.000 0.217 295 D C -0.275 175.978 176.300 -0.079 0.000 1.050 295 D CA 0.368 54.345 54.000 -0.038 0.000 0.856 295 D CB -0.107 40.724 40.800 0.053 0.000 0.922 295 D HN 0.179 nan 8.370 nan 0.000 0.518 296 N N 0.354 118.991 118.700 -0.105 0.000 2.607 296 N HA -0.027 4.713 4.740 -0.000 0.000 0.271 296 N C 0.241 175.662 175.510 -0.148 0.000 1.142 296 N CA -0.200 52.784 53.050 -0.111 0.000 0.810 296 N CB 1.368 39.798 38.487 -0.095 0.000 1.306 296 N HN -0.231 nan 8.380 nan 0.000 0.536 297 S N 2.098 117.711 115.700 -0.146 0.000 2.701 297 S HA 0.120 4.590 4.470 -0.000 0.000 0.220 297 S C 0.698 175.213 174.600 -0.142 0.000 0.954 297 S CA -0.169 57.935 58.200 -0.160 0.000 0.936 297 S CB -0.037 63.074 63.200 -0.148 0.000 0.777 297 S HN 0.453 nan 8.310 nan 0.000 0.518 298 R N 1.187 121.605 120.500 -0.137 0.000 2.308 298 R HA 0.433 4.773 4.340 -0.000 0.000 0.305 298 R C -0.609 175.584 176.300 -0.179 0.000 1.053 298 R CA -0.515 55.510 56.100 -0.126 0.000 0.957 298 R CB 0.510 30.747 30.300 -0.105 0.000 1.022 298 R HN 0.407 nan 8.270 nan 0.000 0.461 299 I N 2.509 123.002 120.570 -0.128 0.000 2.441 299 I HA 0.080 4.250 4.170 -0.000 0.000 0.287 299 I C 0.296 176.286 176.117 -0.212 0.000 1.049 299 I CA 0.180 61.397 61.300 -0.139 0.000 1.381 299 I CB 1.583 39.615 38.000 0.055 0.000 1.409 299 I HN 0.445 nan 8.210 nan 0.000 0.523 300 S N 4.366 119.776 115.700 -0.484 0.000 2.509 300 S HA 0.782 5.252 4.470 -0.000 0.000 0.297 300 S C -0.266 174.198 174.600 -0.225 0.000 1.118 300 S CA -0.626 57.328 58.200 -0.409 0.000 1.074 300 S CB 1.798 64.626 63.200 -0.621 0.000 1.038 300 S HN 0.727 nan 8.310 nan 0.000 0.498 301 A N 2.349 125.119 122.820 -0.083 0.000 2.365 301 A HA 0.815 5.134 4.320 -0.000 0.000 0.318 301 A C -1.115 176.387 177.584 -0.136 0.000 1.091 301 A CA -0.624 51.342 52.037 -0.117 0.000 0.763 301 A CB 1.074 19.999 19.000 -0.125 0.000 1.248 301 A HN 0.605 nan 8.150 nan 0.000 0.442 302 V N 1.332 121.165 119.914 -0.134 0.000 2.487 302 V HA 0.500 4.620 4.120 -0.000 0.000 0.298 302 V C 0.365 176.393 176.094 -0.109 0.000 1.028 302 V CA -0.534 61.673 62.300 -0.155 0.000 0.860 302 V CB 1.750 33.492 31.823 -0.136 0.000 0.991 302 V HN 0.891 nan 8.190 nan 0.000 0.427 303 S N 2.695 118.340 115.700 -0.091 0.000 2.499 303 S HA 0.450 4.919 4.470 -0.000 0.000 0.279 303 S C 0.580 175.179 174.600 -0.001 0.000 1.219 303 S CA -0.420 57.755 58.200 -0.043 0.000 1.062 303 S CB 1.138 64.321 63.200 -0.030 0.000 0.978 303 S HN 0.706 nan 8.310 nan 0.000 0.489 304 L N 5.403 126.637 121.223 0.018 0.000 2.316 304 L HA 0.380 4.719 4.340 -0.000 0.000 0.207 304 L C 1.517 178.406 176.870 0.031 0.000 1.070 304 L CA 1.037 55.897 54.840 0.032 0.000 0.820 304 L CB -0.219 41.867 42.059 0.044 0.000 0.992 304 L HN 0.594 nan 8.230 nan 0.000 0.466 305 M N 1.137 120.755 119.600 0.030 0.000 2.776 305 M HA 0.204 4.684 4.480 -0.000 0.000 0.233 305 M C 0.475 176.790 176.300 0.025 0.000 1.078 305 M CA 0.006 55.324 55.300 0.029 0.000 1.058 305 M CB -1.467 31.150 32.600 0.029 0.000 1.611 305 M HN 0.373 nan 8.290 nan 0.000 0.541 306 A N -0.369 122.465 122.820 0.024 0.000 3.030 306 A HA 0.666 4.986 4.320 -0.000 0.000 0.335 306 A C -0.251 177.353 177.584 0.035 0.000 1.089 306 A CA -0.417 51.635 52.037 0.026 0.000 0.807 306 A CB 0.456 19.469 19.000 0.021 0.000 1.099 306 A HN 0.261 nan 8.150 nan 0.000 0.474 307 E N 0.108 120.326 120.200 0.030 0.000 2.439 307 E HA 0.224 4.574 4.350 -0.000 0.000 0.279 307 E C -0.939 175.670 176.600 0.016 0.000 1.077 307 E CA -0.661 55.757 56.400 0.030 0.000 0.849 307 E CB 0.813 30.534 29.700 0.035 0.000 1.408 307 E HN 0.271 nan 8.360 nan 0.000 0.457 308 N N 1.917 120.622 118.700 0.008 0.000 2.605 308 N HA 0.045 4.785 4.740 -0.000 0.000 0.282 308 N C 0.341 175.847 175.510 -0.006 0.000 1.206 308 N CA 0.273 53.324 53.050 0.001 0.000 1.074 308 N CB -0.073 38.411 38.487 -0.004 0.000 1.434 308 N HN 0.408 nan 8.380 nan 0.000 0.506 309 L N 1.925 123.150 121.223 0.003 0.000 2.353 309 L HA -0.103 4.237 4.340 -0.000 0.000 0.220 309 L C 0.626 177.497 176.870 0.002 0.000 1.133 309 L CA 1.040 55.881 54.840 0.002 0.000 0.798 309 L CB -0.157 41.915 42.059 0.021 0.000 0.922 309 L HN 0.349 nan 8.230 nan 0.000 0.445 310 N N -2.005 116.697 118.700 0.004 0.000 2.321 310 N HA 0.086 4.825 4.740 -0.000 0.000 0.242 310 N C 0.128 175.641 175.510 0.005 0.000 1.141 310 N CA -0.090 52.963 53.050 0.006 0.000 0.864 310 N CB 0.455 38.946 38.487 0.006 0.000 1.100 310 N HN -0.029 nan 8.380 nan 0.000 0.510 311 S N 0.677 116.376 115.700 -0.001 0.000 2.573 311 S HA -0.063 4.406 4.470 -0.000 0.000 0.277 311 S C 1.309 175.924 174.600 0.024 0.000 1.346 311 S CA -0.215 57.985 58.200 -0.000 0.000 1.034 311 S CB 0.998 64.186 63.200 -0.020 0.000 0.879 311 S HN 0.407 nan 8.310 nan 0.000 0.528 312 Q N 1.327 121.141 119.800 0.023 0.000 2.172 312 Q HA -0.076 4.264 4.340 -0.000 0.000 0.200 312 Q C -0.451 175.611 176.000 0.103 0.000 0.964 312 Q CA 1.035 56.861 55.803 0.038 0.000 0.855 312 Q CB 0.194 28.938 28.738 0.009 0.000 0.918 312 Q HN 0.622 nan 8.270 nan 0.000 0.444 313 D N 0.227 120.668 120.400 0.069 0.000 2.350 313 D HA 0.229 4.869 4.640 -0.000 0.000 0.238 313 D C -0.539 175.732 176.300 -0.049 0.000 0.989 313 D CA -0.639 53.405 54.000 0.073 0.000 0.921 313 D CB 1.409 42.214 40.800 0.009 0.000 1.297 313 D HN 0.035 nan 8.370 nan 0.000 0.490 314 L N 1.062 122.196 121.223 -0.149 0.000 2.483 314 L HA 0.149 4.489 4.340 -0.000 0.000 0.276 314 L C 0.084 176.804 176.870 -0.249 0.000 1.213 314 L CA 0.400 55.049 54.840 -0.318 0.000 0.843 314 L CB -0.046 41.800 42.059 -0.355 0.000 1.107 314 L HN 0.276 nan 8.230 nan 0.000 0.487 315 I N 1.926 122.324 120.570 -0.286 0.000 2.389 315 I HA 0.449 4.618 4.170 -0.000 0.000 0.288 315 I C 0.105 175.931 176.117 -0.485 0.000 0.999 315 I CA -0.177 60.923 61.300 -0.332 0.000 1.129 315 I CB 1.772 39.637 38.000 -0.225 0.000 1.288 315 I HN 0.682 nan 8.210 nan 0.000 0.444 316 T N 1.981 116.115 114.554 -0.701 0.000 2.906 316 T HA 0.768 5.118 4.350 -0.000 0.000 0.295 316 T C -0.898 173.217 174.700 -0.974 0.000 1.061 316 T CA -0.738 60.974 62.100 -0.647 0.000 1.000 316 T CB 1.454 70.108 68.868 -0.356 0.000 1.103 316 T HN 0.146 nan 8.240 nan 0.000 0.486 317 F N 0.746 120.669 119.950 -0.045 0.000 2.539 317 F HA 0.479 5.006 4.527 -0.000 0.000 0.328 317 F C 0.293 176.123 175.800 0.050 0.000 1.148 317 F CA -1.076 56.942 58.000 0.030 0.000 0.940 317 F CB 1.771 40.828 39.000 0.094 0.000 1.194 317 F HN 0.441 nan 8.300 nan 0.000 0.438 318 E N 1.357 121.672 120.200 0.192 0.000 2.404 318 E HA -0.002 4.347 4.350 -0.000 0.000 0.261 318 E C -0.664 176.152 176.600 0.360 0.000 1.074 318 E CA -0.228 56.267 56.400 0.157 0.000 0.917 318 E CB 0.586 30.353 29.700 0.112 0.000 0.965 318 E HN 0.402 nan 8.360 nan 0.000 0.433 319 W N 1.514 122.882 121.300 0.114 0.000 2.251 319 W HA 0.004 4.664 4.660 -0.000 0.000 0.327 319 W C 0.624 177.240 176.519 0.161 0.000 1.361 319 W CA -0.207 57.237 57.345 0.166 0.000 1.234 319 W CB 0.135 29.672 29.460 0.129 0.000 1.212 319 W HN 0.237 nan 8.180 nan 0.000 0.557 320 D N 3.655 124.265 120.400 0.351 0.000 2.517 320 D HA 0.068 4.708 4.640 -0.000 0.000 0.220 320 D C 0.661 177.038 176.300 0.127 0.000 1.158 320 D CA -0.046 54.071 54.000 0.194 0.000 0.992 320 D CB 0.056 40.931 40.800 0.125 0.000 1.058 320 D HN 0.243 nan 8.370 nan 0.000 0.516 321 R N 2.380 122.977 120.500 0.161 0.000 3.907 321 R HA 0.040 4.380 4.340 -0.000 0.000 0.241 321 R C -0.046 176.303 176.300 0.082 0.000 1.784 321 R CA -0.024 56.150 56.100 0.122 0.000 1.509 321 R CB 0.110 30.522 30.300 0.187 0.000 1.275 321 R HN -0.016 nan 8.270 nan 0.000 0.642 322 K N 0.558 120.989 120.400 0.053 0.000 2.471 322 K HA 0.086 4.406 4.320 -0.000 0.000 0.252 322 K C -1.003 175.598 176.600 0.002 0.000 0.938 322 K CA -0.765 55.541 56.287 0.031 0.000 0.796 322 K CB 1.458 33.982 32.500 0.039 0.000 1.161 322 K HN -0.237 nan 8.250 nan 0.000 0.425 323 Q N 2.509 122.302 119.800 -0.012 0.000 2.255 323 Q HA 0.012 4.352 4.340 -0.000 0.000 0.280 323 Q C -0.857 175.126 176.000 -0.029 0.000 1.068 323 Q CA 0.809 56.591 55.803 -0.035 0.000 0.911 323 Q CB 0.617 29.329 28.738 -0.044 0.000 1.157 323 Q HN 0.524 nan 8.270 nan 0.000 0.380 324 D N 5.460 125.837 120.400 -0.038 0.000 2.564 324 D HA 0.171 4.811 4.640 -0.000 0.000 0.226 324 D C -0.681 175.600 176.300 -0.032 0.000 1.149 324 D CA -0.275 53.707 54.000 -0.030 0.000 0.994 324 D CB -0.236 40.542 40.800 -0.037 0.000 1.029 324 D HN 0.574 nan 8.370 nan 0.000 0.517 325 I N 2.039 122.594 120.570 -0.026 0.000 2.371 325 I HA 0.140 4.309 4.170 -0.000 0.000 0.290 325 I C 0.929 177.035 176.117 -0.018 0.000 1.028 325 I CA -0.575 60.710 61.300 -0.024 0.000 1.345 325 I CB 1.056 39.042 38.000 -0.023 0.000 1.407 325 I HN -0.098 nan 8.210 nan 0.000 0.501 326 K N 4.878 125.267 120.400 -0.019 0.000 2.350 326 K HA 0.155 4.474 4.320 -0.000 0.000 0.279 326 K C -0.495 176.098 176.600 -0.012 0.000 1.027 326 K CA -0.320 55.958 56.287 -0.014 0.000 0.969 326 K CB 0.589 33.080 32.500 -0.015 0.000 0.954 326 K HN 0.428 nan 8.250 nan 0.000 0.474 327 Q N 3.539 123.334 119.800 -0.008 0.000 2.360 327 Q HA 0.199 4.539 4.340 -0.000 0.000 0.254 327 Q C 0.249 176.245 176.000 -0.006 0.000 0.975 327 Q CA 0.047 55.846 55.803 -0.007 0.000 0.912 327 Q CB 1.186 29.921 28.738 -0.005 0.000 1.212 327 Q HN 0.656 nan 8.270 nan 0.000 0.452 328 L N 1.663 122.882 121.223 -0.007 0.000 2.307 328 L HA 0.089 4.428 4.340 -0.000 0.000 0.211 328 L C 0.193 177.060 176.870 -0.005 0.000 1.099 328 L CA 0.363 55.199 54.840 -0.006 0.000 0.816 328 L CB -0.053 42.002 42.059 -0.007 0.000 0.952 328 L HN 0.634 nan 8.230 nan 0.000 0.455 329 N N -2.144 116.553 118.700 -0.005 0.000 2.455 329 N HA 0.149 4.889 4.740 -0.000 0.000 0.278 329 N C -0.859 174.649 175.510 -0.003 0.000 1.291 329 N CA -0.863 52.185 53.050 -0.004 0.000 0.780 329 N CB 0.576 39.061 38.487 -0.004 0.000 1.520 329 N HN -0.124 nan 8.380 nan 0.000 0.486 330 Q N 0.362 120.161 119.800 -0.002 0.000 2.242 330 Q HA 0.174 4.513 4.340 -0.000 0.000 0.284 330 Q C -0.531 175.468 176.000 -0.002 0.000 1.130 330 Q CA 0.145 55.947 55.803 -0.001 0.000 0.940 330 Q CB 0.281 29.019 28.738 -0.001 0.000 1.146 330 Q HN 0.398 nan 8.270 nan 0.000 0.388 331 V N 0.000 119.913 119.914 -0.002 0.000 2.409 331 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 331 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 331 V CB 0.000 31.820 31.823 -0.004 0.000 1.184 331 V HN 0.000 nan 8.190 nan 0.000 0.556