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 3euf_1_A DATA FIRST_RESID 16 DATA SEQUENCE DCPVRLLNPN IAKMKEDILY HFNLTTSRHN FPALFGDVKF VCVGGSPSRM DATA SEQUENCE KAFIRCVGAE LGLDCPGRDY PNICAGTDRY AMYKVGPVLS VSHGMGIPSI DATA SEQUENCE SIMLHELIKL LYYARCSNVT IIRIGTSGGI GLEPGTVVIT EQAVDTCFKA DATA SEQUENCE EFEQIVLGKR VIRKTDLNKK LVQELLLCSA ELSEFTTVVG NTMCTLDFYE DATA SEQUENCE GQGRLDGALC SYTEKDKQAY LEAAYAAGVR NIEMESSVFA AMCSACGLQA DATA SEQUENCE AVVCVTLLNR LEGDQISSPR NVLSEYQQRP QRLVSYFIKK KLS 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 16 D HA 0.000 nan 4.640 nan 0.000 0.175 16 D C 0.000 176.299 176.300 -0.002 0.000 2.045 16 D CA 0.000 53.998 54.000 -0.002 0.000 0.868 16 D CB 0.000 40.797 40.800 -0.005 0.000 0.688 17 C N 3.232 122.528 119.300 -0.006 0.000 2.301 17 C HA 0.774 5.234 4.460 -0.000 0.000 0.313 17 C C -2.511 172.477 174.990 -0.003 0.000 1.121 17 C CA -1.543 57.472 59.018 -0.005 0.000 1.507 17 C CB -0.106 27.627 27.740 -0.010 0.000 1.975 17 C HN 0.143 nan 8.230 nan 0.000 0.425 18 P HA 0.198 nan 4.420 nan 0.000 0.279 18 P C -0.413 176.908 177.300 0.035 0.000 1.239 18 P CA -0.093 63.021 63.100 0.023 0.000 0.789 18 P CB 0.623 32.344 31.700 0.035 0.000 0.933 19 V N 4.004 123.947 119.914 0.047 0.000 2.694 19 V HA 0.030 4.150 4.120 -0.000 0.000 0.306 19 V C 1.138 177.299 176.094 0.111 0.000 1.054 19 V CA 0.462 62.793 62.300 0.052 0.000 1.161 19 V CB -0.551 31.307 31.823 0.058 0.000 0.916 19 V HN 0.639 nan 8.190 nan 0.000 0.490 20 R N 5.235 125.746 120.500 0.018 0.000 2.740 20 R HA 0.791 5.131 4.340 -0.000 0.000 0.282 20 R C -1.491 174.699 176.300 -0.184 0.000 0.969 20 R CA -0.952 55.128 56.100 -0.034 0.000 0.918 20 R CB 1.459 31.743 30.300 -0.026 0.000 1.175 20 R HN 0.548 nan 8.270 nan 0.000 0.464 21 L N 2.749 123.762 121.223 -0.351 0.000 2.352 21 L HA 0.450 4.790 4.340 -0.000 0.000 0.269 21 L C 0.122 176.860 176.870 -0.219 0.000 1.034 21 L CA -1.126 53.501 54.840 -0.356 0.000 0.806 21 L CB 1.568 43.288 42.059 -0.564 0.000 1.244 21 L HN 0.569 nan 8.230 nan 0.000 0.447 22 L N 2.392 123.518 121.223 -0.162 0.000 3.030 22 L HA 0.358 4.698 4.340 -0.000 0.000 0.252 22 L C -0.507 176.315 176.870 -0.081 0.000 1.316 22 L CA -0.017 54.761 54.840 -0.103 0.000 0.975 22 L CB -0.093 41.919 42.059 -0.078 0.000 1.357 22 L HN 0.520 nan 8.230 nan 0.000 0.534 23 N N 0.969 119.608 118.700 -0.101 0.000 2.571 23 N HA 0.283 5.022 4.740 -0.000 0.000 0.286 23 N C -1.922 173.551 175.510 -0.061 0.000 1.138 23 N CA -1.330 51.679 53.050 -0.069 0.000 0.859 23 N CB 2.067 40.515 38.487 -0.066 0.000 1.414 23 N HN -0.160 nan 8.380 nan 0.000 0.529 24 P HA -0.025 nan 4.420 nan 0.000 0.222 24 P C 0.467 177.766 177.300 -0.002 0.000 1.147 24 P CA 0.780 63.870 63.100 -0.016 0.000 0.790 24 P CB 0.493 32.188 31.700 -0.009 0.000 0.780 25 N N -0.102 118.596 118.700 -0.004 0.000 2.396 25 N HA -0.050 4.690 4.740 -0.000 0.000 0.180 25 N C 1.654 177.180 175.510 0.027 0.000 1.028 25 N CA 0.708 53.764 53.050 0.009 0.000 0.893 25 N CB -0.155 38.335 38.487 0.005 0.000 0.967 25 N HN 0.156 nan 8.380 nan 0.000 0.440 26 I N 1.640 122.224 120.570 0.024 0.000 2.226 26 I HA -0.151 4.019 4.170 -0.000 0.000 0.245 26 I C 2.455 178.640 176.117 0.114 0.000 1.100 26 I CA 0.531 61.874 61.300 0.071 0.000 1.374 26 I CB -1.422 36.595 38.000 0.029 0.000 1.057 26 I HN -0.001 nan 8.210 nan 0.000 0.413 27 A N 1.030 123.906 122.820 0.093 0.000 1.978 27 A HA -0.215 4.105 4.320 -0.000 0.000 0.220 27 A C 2.162 179.791 177.584 0.075 0.000 1.170 27 A CA 1.576 53.675 52.037 0.104 0.000 0.636 27 A CB -0.516 18.532 19.000 0.080 0.000 0.810 27 A HN 0.458 nan 8.150 nan 0.000 0.448 28 K N -1.047 119.386 120.400 0.055 0.000 2.444 28 K HA 0.249 4.569 4.320 -0.000 0.000 0.193 28 K C 0.023 176.645 176.600 0.037 0.000 1.024 28 K CA -0.028 56.282 56.287 0.039 0.000 1.077 28 K CB 0.129 32.646 32.500 0.028 0.000 0.833 28 K HN 0.479 nan 8.250 nan 0.000 0.517 29 M N 1.313 120.942 119.600 0.048 0.000 2.216 29 M HA 0.113 4.593 4.480 -0.000 0.000 0.356 29 M C 1.329 177.643 176.300 0.024 0.000 1.205 29 M CA -0.068 55.255 55.300 0.040 0.000 1.122 29 M CB 1.334 33.968 32.600 0.058 0.000 1.571 29 M HN -0.095 nan 8.290 nan 0.000 0.464 30 K N 1.762 122.170 120.400 0.014 0.000 2.031 30 K HA -0.030 4.290 4.320 -0.000 0.000 0.205 30 K C 0.032 176.623 176.600 -0.015 0.000 1.049 30 K CA 1.352 57.640 56.287 0.002 0.000 0.939 30 K CB 0.572 33.076 32.500 0.006 0.000 0.717 30 K HN 0.610 nan 8.250 nan 0.000 0.438 31 E N 0.312 120.506 120.200 -0.010 0.000 2.416 31 E HA 0.226 4.576 4.350 -0.000 0.000 0.273 31 E C -1.526 175.069 176.600 -0.007 0.000 0.935 31 E CA -0.649 55.736 56.400 -0.025 0.000 0.784 31 E CB 1.930 31.633 29.700 0.005 0.000 1.301 31 E HN 0.083 nan 8.360 nan 0.000 0.454 32 D N 0.561 120.950 120.400 -0.019 0.000 2.732 32 D HA 0.522 5.162 4.640 -0.000 0.000 0.229 32 D C -1.159 175.210 176.300 0.114 0.000 1.152 32 D CA -0.515 53.519 54.000 0.057 0.000 0.854 32 D CB 1.379 42.245 40.800 0.109 0.000 1.590 32 D HN 0.322 nan 8.370 nan 0.000 0.468 33 I N 2.787 123.449 120.570 0.153 0.000 2.418 33 I HA 0.272 4.441 4.170 -0.000 0.000 0.287 33 I C -0.158 176.088 176.117 0.214 0.000 1.008 33 I CA -0.786 60.633 61.300 0.197 0.000 1.104 33 I CB 1.842 39.955 38.000 0.189 0.000 1.264 33 I HN 0.232 nan 8.210 nan 0.000 0.438 34 L N 6.740 128.113 121.223 0.250 0.000 2.387 34 L HA 0.132 4.472 4.340 -0.000 0.000 0.267 34 L C 0.915 177.872 176.870 0.146 0.000 1.197 34 L CA -0.252 54.703 54.840 0.192 0.000 1.070 34 L CB -0.283 41.958 42.059 0.303 0.000 1.349 34 L HN 0.684 nan 8.230 nan 0.000 0.422 35 Y N 1.748 122.039 120.300 -0.016 0.000 2.151 35 Y HA -0.304 4.245 4.550 -0.000 0.000 0.284 35 Y C 2.030 177.812 175.900 -0.197 0.000 1.166 35 Y CA 2.058 60.075 58.100 -0.138 0.000 1.163 35 Y CB -0.033 38.247 38.460 -0.301 0.000 0.974 35 Y HN 0.571 nan 8.280 nan 0.000 0.511 36 H N -2.556 116.566 119.070 0.087 0.000 2.548 36 H HA 0.059 4.615 4.556 -0.000 0.000 0.265 36 H C 0.901 176.394 175.328 0.274 0.000 0.969 36 H CA 0.663 56.784 56.048 0.122 0.000 1.155 36 H CB -0.064 29.855 29.762 0.263 0.000 1.394 36 H HN 0.247 nan 8.280 nan 0.000 0.570 37 F N -0.221 119.858 119.950 0.215 0.000 2.731 37 F HA 0.154 4.681 4.527 -0.000 0.000 0.298 37 F C 0.979 176.795 175.800 0.026 0.000 1.106 37 F CA -0.236 57.842 58.000 0.129 0.000 1.329 37 F CB -0.264 38.800 39.000 0.107 0.000 1.100 37 F HN 0.041 nan 8.300 nan 0.000 0.592 38 N N 1.169 119.953 118.700 0.140 0.000 2.740 38 N HA -0.226 4.514 4.740 -0.000 0.000 0.248 38 N C -1.079 174.496 175.510 0.108 0.000 1.062 38 N CA 0.380 53.462 53.050 0.053 0.000 0.704 38 N CB -1.386 37.108 38.487 0.013 0.000 0.968 38 N HN 0.256 nan 8.380 nan 0.000 0.547 39 L N -0.173 121.157 121.223 0.179 0.000 2.365 39 L HA 0.663 5.003 4.340 -0.000 0.000 0.273 39 L C 0.534 177.663 176.870 0.430 0.000 1.000 39 L CA -0.576 54.350 54.840 0.142 0.000 0.819 39 L CB 2.158 44.295 42.059 0.130 0.000 1.284 39 L HN 0.296 nan 8.230 nan 0.000 0.418 40 T N -3.409 111.523 114.554 0.630 0.000 2.909 40 T HA 0.235 4.585 4.350 -0.000 0.000 0.299 40 T C 0.771 175.790 174.700 0.532 0.000 1.073 40 T CA -0.064 62.315 62.100 0.465 0.000 0.999 40 T CB 1.769 70.800 68.868 0.273 0.000 1.098 40 T HN 0.695 nan 8.240 nan 0.000 0.477 41 T N -0.626 114.128 114.554 0.333 0.000 3.007 41 T HA -0.087 4.262 4.350 -0.000 0.000 0.270 41 T C 2.027 176.811 174.700 0.139 0.000 1.107 41 T CA 1.361 63.592 62.100 0.218 0.000 1.118 41 T CB -0.704 68.062 68.868 -0.169 0.000 0.889 41 T HN 0.825 nan 8.240 nan 0.000 0.506 42 S N 1.234 116.996 115.700 0.104 0.000 2.414 42 S HA 0.096 4.566 4.470 -0.000 0.000 0.227 42 S C 2.174 176.774 174.600 -0.000 0.000 1.022 42 S CA -0.153 58.072 58.200 0.041 0.000 0.958 42 S CB -0.238 62.980 63.200 0.030 0.000 0.797 42 S HN 0.504 nan 8.310 nan 0.000 0.493 43 R N -0.067 120.410 120.500 -0.038 0.000 2.250 43 R HA 0.289 4.628 4.340 -0.000 0.000 0.194 43 R C -0.221 175.811 176.300 -0.447 0.000 0.927 43 R CA 0.355 56.291 56.100 -0.272 0.000 1.052 43 R CB 0.139 30.183 30.300 -0.427 0.000 1.055 43 R HN 0.528 nan 8.270 nan 0.000 0.537 44 H N -0.097 119.008 119.070 0.057 0.000 2.495 44 H HA 0.205 4.761 4.556 -0.000 0.000 0.348 44 H C -0.519 174.811 175.328 0.004 0.000 1.113 44 H CA -0.754 55.265 56.048 -0.048 0.000 1.195 44 H CB 1.339 30.976 29.762 -0.209 0.000 1.521 44 H HN -0.182 nan 8.280 nan 0.000 0.509 45 N N 3.544 122.273 118.700 0.048 0.000 2.482 45 N HA 0.005 4.744 4.740 -0.000 0.000 0.242 45 N C 0.028 175.577 175.510 0.065 0.000 1.100 45 N CA 0.093 53.186 53.050 0.072 0.000 0.946 45 N CB -0.111 38.382 38.487 0.010 0.000 1.227 45 N HN 0.479 nan 8.380 nan 0.000 0.508 46 F N 3.861 123.906 119.950 0.159 0.000 2.075 46 F HA 0.029 4.555 4.527 -0.000 0.000 0.297 46 F C -0.436 175.484 175.800 0.200 0.000 1.113 46 F CA 1.109 59.272 58.000 0.272 0.000 1.218 46 F CB -1.155 38.051 39.000 0.344 0.000 0.984 46 F HN 0.448 nan 8.300 nan 0.000 0.472 47 P HA -0.185 nan 4.420 nan 0.000 0.216 47 P C 1.402 178.745 177.300 0.072 0.000 1.150 47 P CA 2.182 65.383 63.100 0.169 0.000 0.837 47 P CB -0.227 31.543 31.700 0.116 0.000 0.786 48 A N -0.826 122.006 122.820 0.020 0.000 1.898 48 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 48 A C 2.174 179.670 177.584 -0.147 0.000 1.181 48 A CA 1.428 53.437 52.037 -0.048 0.000 0.620 48 A CB -1.577 17.393 19.000 -0.049 0.000 0.819 48 A HN 0.128 nan 8.150 nan 0.000 0.442 49 L N -2.905 118.140 121.223 -0.297 0.000 2.131 49 L HA 0.024 4.363 4.340 -0.000 0.000 0.206 49 L C 1.425 177.836 176.870 -0.765 0.000 1.087 49 L CA 1.000 55.413 54.840 -0.711 0.000 0.767 49 L CB -0.100 41.188 42.059 -1.285 0.000 0.917 49 L HN 0.434 nan 8.230 nan 0.000 0.441 50 F N -2.247 117.727 119.950 0.039 0.000 2.856 50 F HA 0.304 4.831 4.527 -0.000 0.000 0.338 50 F C 2.024 177.869 175.800 0.075 0.000 1.100 50 F CA -0.033 58.005 58.000 0.064 0.000 1.150 50 F CB -0.712 38.351 39.000 0.104 0.000 1.101 50 F HN -0.164 nan 8.300 nan 0.000 0.548 51 G N 0.929 109.848 108.800 0.198 0.000 2.485 51 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.221 51 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.221 51 G C 1.303 176.264 174.900 0.102 0.000 1.115 51 G CA 1.613 46.797 45.100 0.140 0.000 0.751 51 G HN 0.434 nan 8.290 nan 0.000 0.567 52 D N 0.138 120.594 120.400 0.095 0.000 2.340 52 D HA 0.025 4.665 4.640 -0.000 0.000 0.220 52 D C 0.868 177.220 176.300 0.086 0.000 1.039 52 D CA -0.308 53.736 54.000 0.072 0.000 0.866 52 D CB -0.464 40.369 40.800 0.056 0.000 0.913 52 D HN 0.116 nan 8.370 nan 0.000 0.523 53 V N 1.376 121.364 119.914 0.124 0.000 2.557 53 V HA -0.013 4.107 4.120 -0.000 0.000 0.301 53 V C 1.240 177.352 176.094 0.030 0.000 1.026 53 V CA 0.473 62.845 62.300 0.120 0.000 1.137 53 V CB 1.079 33.002 31.823 0.167 0.000 0.917 53 V HN 0.089 nan 8.190 nan 0.000 0.484 54 K N 3.541 123.931 120.400 -0.018 0.000 2.474 54 K HA 0.310 4.630 4.320 -0.000 0.000 0.204 54 K C -0.420 175.837 176.600 -0.571 0.000 1.220 54 K CA 0.420 56.531 56.287 -0.293 0.000 0.966 54 K CB 0.781 33.054 32.500 -0.377 0.000 1.049 54 K HN 0.509 nan 8.250 nan 0.000 0.554 55 F N 0.582 120.599 119.950 0.112 0.000 2.529 55 F HA 0.383 4.910 4.527 -0.001 0.000 0.320 55 F C -0.232 175.654 175.800 0.142 0.000 1.118 55 F CA -1.144 56.941 58.000 0.143 0.000 0.915 55 F CB 1.953 41.055 39.000 0.170 0.000 1.161 55 F HN -0.455 nan 8.300 nan 0.000 0.445 56 V N 2.698 122.781 119.914 0.283 0.000 2.487 56 V HA 0.414 4.534 4.120 -0.000 0.000 0.298 56 V C -0.741 175.451 176.094 0.165 0.000 1.028 56 V CA -0.826 61.591 62.300 0.194 0.000 0.860 56 V CB 1.770 33.666 31.823 0.120 0.000 0.991 56 V HN 0.942 nan 8.190 nan 0.000 0.427 57 C N 6.546 125.896 119.300 0.082 0.000 2.382 57 C HA 0.906 5.366 4.460 -0.000 0.000 0.327 57 C C -0.190 174.714 174.990 -0.144 0.000 1.250 57 C CA -0.234 58.704 59.018 -0.134 0.000 1.707 57 C CB 0.596 27.983 27.740 -0.589 0.000 2.272 57 C HN 0.926 nan 8.230 nan 0.000 0.506 58 V N 3.794 123.620 119.914 -0.145 0.000 2.876 58 V HA 1.078 5.197 4.120 -0.000 0.000 0.312 58 V C -0.219 175.773 176.094 -0.170 0.000 1.085 58 V CA 0.240 62.493 62.300 -0.078 0.000 0.945 58 V CB 1.355 33.240 31.823 0.102 0.000 1.017 58 V HN 1.389 nan 8.190 nan 0.000 0.428 59 G N 1.252 109.838 108.800 -0.356 0.000 2.646 59 G HA2 0.580 4.539 3.960 -0.000 0.000 0.291 59 G HA3 0.580 4.539 3.960 -0.000 0.000 0.291 59 G C 0.354 174.719 174.900 -0.891 0.000 1.445 59 G CA -0.021 44.772 45.100 -0.511 0.000 0.814 59 G HN 1.264 nan 8.290 nan 0.000 0.495 60 G N -0.381 108.034 108.800 -0.642 0.000 2.402 60 G HA2 0.176 4.135 3.960 -0.000 0.000 0.216 60 G HA3 0.176 4.135 3.960 -0.000 0.000 0.216 60 G C 1.076 175.864 174.900 -0.186 0.000 1.162 60 G CA 1.519 46.374 45.100 -0.409 0.000 0.777 60 G HN 1.219 nan 8.290 nan 0.000 0.539 61 S N 0.949 116.573 115.700 -0.126 0.000 2.452 61 S HA 0.433 4.903 4.470 -0.000 0.000 0.284 61 S C -1.147 173.444 174.600 -0.014 0.000 1.171 61 S CA -1.405 56.767 58.200 -0.048 0.000 1.064 61 S CB 1.767 64.947 63.200 -0.033 0.000 0.967 61 S HN -0.066 nan 8.310 nan 0.000 0.484 62 P HA -0.141 nan 4.420 nan 0.000 0.216 62 P C 1.655 179.015 177.300 0.100 0.000 1.153 62 P CA 1.449 64.609 63.100 0.101 0.000 0.858 62 P CB -0.074 31.690 31.700 0.106 0.000 0.789 63 S N -0.761 114.968 115.700 0.049 0.000 2.406 63 S HA -0.129 4.341 4.470 -0.000 0.000 0.228 63 S C 2.163 176.761 174.600 -0.003 0.000 1.020 63 S CA 0.780 58.991 58.200 0.019 0.000 0.965 63 S CB -0.776 62.431 63.200 0.012 0.000 0.798 63 S HN -0.085 nan 8.310 nan 0.000 0.488 64 R N 1.366 121.867 120.500 0.001 0.000 2.081 64 R HA 0.121 4.460 4.340 -0.000 0.000 0.235 64 R C 2.121 178.439 176.300 0.029 0.000 1.131 64 R CA 1.821 57.922 56.100 0.003 0.000 0.960 64 R CB -0.775 29.514 30.300 -0.018 0.000 0.856 64 R HN 0.375 nan 8.270 nan 0.000 0.436 65 M N 0.447 120.069 119.600 0.036 0.000 2.229 65 M HA -0.019 4.460 4.480 -0.000 0.000 0.264 65 M C 2.031 178.360 176.300 0.048 0.000 1.063 65 M CA 1.487 56.843 55.300 0.094 0.000 1.114 65 M CB -0.896 31.775 32.600 0.119 0.000 1.387 65 M HN 0.173 nan 8.290 nan 0.000 0.420 66 K N 0.436 120.754 120.400 -0.137 0.000 2.025 66 K HA -0.041 4.279 4.320 -0.000 0.000 0.207 66 K C 2.026 178.428 176.600 -0.331 0.000 1.049 66 K CA 1.359 57.316 56.287 -0.550 0.000 0.933 66 K CB -0.026 32.129 32.500 -0.575 0.000 0.714 66 K HN 0.208 nan 8.250 nan 0.000 0.438 67 A N 0.844 123.569 122.820 -0.157 0.000 1.948 67 A HA -0.211 4.109 4.320 -0.000 0.000 0.220 67 A C 1.988 179.515 177.584 -0.096 0.000 1.177 67 A CA 1.561 53.535 52.037 -0.106 0.000 0.636 67 A CB -0.839 18.138 19.000 -0.037 0.000 0.815 67 A HN 0.534 nan 8.150 nan 0.000 0.449 68 F N -0.092 119.768 119.950 -0.151 0.000 2.075 68 F HA -0.137 4.390 4.527 -0.000 0.000 0.297 68 F C 1.878 177.576 175.800 -0.171 0.000 1.113 68 F CA 1.757 59.686 58.000 -0.118 0.000 1.218 68 F CB -0.333 38.626 39.000 -0.069 0.000 0.984 68 F HN 0.190 nan 8.300 nan 0.000 0.472 69 I N 0.896 121.317 120.570 -0.249 0.000 2.264 69 I HA -0.267 3.903 4.170 -0.000 0.000 0.248 69 I C 2.473 178.160 176.117 -0.716 0.000 1.111 69 I CA 1.488 62.523 61.300 -0.442 0.000 1.382 69 I CB -0.525 37.279 38.000 -0.327 0.000 1.060 69 I HN 0.088 nan 8.210 nan 0.000 0.418 70 R N -0.902 119.166 120.500 -0.720 0.000 2.081 70 R HA -0.205 4.135 4.340 -0.000 0.000 0.235 70 R C 2.501 178.617 176.300 -0.305 0.000 1.131 70 R CA 1.628 57.395 56.100 -0.556 0.000 0.960 70 R CB -1.262 28.857 30.300 -0.303 0.000 0.856 70 R HN 0.492 nan 8.270 nan 0.000 0.436 71 C N 0.538 119.648 119.300 -0.317 0.000 2.436 71 C HA -0.083 4.377 4.460 -0.000 0.000 0.277 71 C C 2.695 177.511 174.990 -0.290 0.000 1.241 71 C CA 0.725 59.589 59.018 -0.257 0.000 1.721 71 C CB -0.791 26.799 27.740 -0.249 0.000 2.043 71 C HN 0.281 nan 8.230 nan 0.000 0.472 72 V N 1.441 121.070 119.914 -0.476 0.000 2.287 72 V HA -0.073 4.047 4.120 -0.000 0.000 0.248 72 V C 2.783 178.761 176.094 -0.193 0.000 1.053 72 V CA 2.367 64.438 62.300 -0.381 0.000 1.027 72 V CB -1.557 29.959 31.823 -0.513 0.000 0.646 72 V HN 0.746 nan 8.190 nan 0.000 0.447 73 G N -0.247 108.453 108.800 -0.167 0.000 2.553 73 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.218 73 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.218 73 G C 1.768 176.675 174.900 0.011 0.000 1.195 73 G CA 1.309 46.418 45.100 0.015 0.000 0.779 73 G HN 0.644 nan 8.290 nan 0.000 0.577 74 A N 0.131 122.941 122.820 -0.016 0.000 1.933 74 A HA 0.011 4.330 4.320 -0.000 0.000 0.218 74 A C 2.244 179.813 177.584 -0.026 0.000 1.175 74 A CA 1.906 53.937 52.037 -0.010 0.000 0.628 74 A CB -0.292 18.700 19.000 -0.014 0.000 0.814 74 A HN 0.348 nan 8.150 nan 0.000 0.444 75 E N -0.032 120.136 120.200 -0.053 0.000 2.077 75 E HA -0.106 4.244 4.350 -0.000 0.000 0.193 75 E C 1.842 178.412 176.600 -0.050 0.000 0.989 75 E CA 0.911 57.282 56.400 -0.049 0.000 0.800 75 E CB -0.268 29.387 29.700 -0.074 0.000 0.746 75 E HN 0.657 nan 8.360 nan 0.000 0.452 76 L N -0.338 120.854 121.223 -0.052 0.000 2.554 76 L HA 0.046 4.386 4.340 -0.000 0.000 0.226 76 L C 1.514 178.372 176.870 -0.019 0.000 1.137 76 L CA 0.516 55.331 54.840 -0.041 0.000 0.863 76 L CB -0.296 41.743 42.059 -0.033 0.000 0.985 76 L HN 0.254 nan 8.230 nan 0.000 0.451 77 G N 0.613 109.407 108.800 -0.011 0.000 2.186 77 G HA2 -0.325 3.634 3.960 -0.000 0.000 0.266 77 G HA3 -0.325 3.634 3.960 -0.000 0.000 0.266 77 G C 0.772 175.675 174.900 0.006 0.000 0.982 77 G CA 0.486 45.584 45.100 -0.002 0.000 0.670 77 G HN 0.398 nan 8.290 nan 0.000 0.533 78 L N 0.514 121.746 121.223 0.014 0.000 2.693 78 L HA 0.201 4.541 4.340 -0.000 0.000 0.242 78 L C 1.332 178.228 176.870 0.043 0.000 1.157 78 L CA -0.089 54.767 54.840 0.028 0.000 0.929 78 L CB -0.385 41.699 42.059 0.041 0.000 1.103 78 L HN 0.216 nan 8.230 nan 0.000 0.430 79 D N -0.120 120.304 120.400 0.039 0.000 2.370 79 D HA -0.115 4.525 4.640 -0.000 0.000 0.235 79 D C 0.024 176.331 176.300 0.013 0.000 1.228 79 D CA 0.126 54.160 54.000 0.056 0.000 0.884 79 D CB 0.981 41.803 40.800 0.036 0.000 1.201 79 D HN 0.130 nan 8.370 nan 0.000 0.456 80 C N 3.822 123.120 119.300 -0.003 0.000 3.465 80 C HA 0.478 4.938 4.460 -0.000 0.000 0.193 80 C C -2.771 172.180 174.990 -0.064 0.000 1.515 80 C CA -1.443 57.513 59.018 -0.104 0.000 1.340 80 C CB -0.626 26.910 27.740 -0.340 0.000 1.928 80 C HN 0.361 nan 8.230 nan 0.000 0.510 81 P HA 0.430 nan 4.420 nan 0.000 0.286 81 P C 0.854 178.144 177.300 -0.018 0.000 1.321 81 P CA 1.334 64.428 63.100 -0.010 0.000 0.790 81 P CB 0.610 32.307 31.700 -0.004 0.000 0.897 82 G N 2.279 111.072 108.800 -0.013 0.000 2.179 82 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.220 82 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.220 82 G C 0.326 175.209 174.900 -0.028 0.000 0.990 82 G CA -0.298 44.792 45.100 -0.016 0.000 0.646 82 G HN 0.660 nan 8.290 nan 0.000 0.517 83 R N 0.272 120.742 120.500 -0.049 0.000 3.121 83 R HA 0.576 4.916 4.340 -0.000 0.000 0.242 83 R C -1.170 175.060 176.300 -0.115 0.000 1.402 83 R CA -0.106 55.944 56.100 -0.084 0.000 1.042 83 R CB 1.025 31.256 30.300 -0.115 0.000 1.410 83 R HN 0.313 nan 8.270 nan 0.000 0.494 84 D N -0.336 119.960 120.400 -0.172 0.000 2.419 84 D HA 0.208 4.848 4.640 -0.000 0.000 0.234 84 D C -1.285 174.862 176.300 -0.255 0.000 1.014 84 D CA -0.370 53.561 54.000 -0.115 0.000 0.919 84 D CB 1.623 42.411 40.800 -0.019 0.000 1.366 84 D HN 0.380 nan 8.370 nan 0.000 0.490 85 Y N 0.325 120.646 120.300 0.035 0.000 2.388 85 Y HA 0.300 4.850 4.550 -0.000 0.000 0.328 85 Y C -1.995 174.035 175.900 0.215 0.000 0.963 85 Y CA -1.784 56.371 58.100 0.092 0.000 1.240 85 Y CB 1.917 40.394 38.460 0.028 0.000 1.118 85 Y HN 0.089 nan 8.280 nan 0.000 0.484 86 P HA 0.003 nan 4.420 nan 0.000 0.275 86 P C -0.393 177.043 177.300 0.227 0.000 1.227 86 P CA -0.328 62.903 63.100 0.219 0.000 0.781 86 P CB 0.981 32.740 31.700 0.098 0.000 0.906 87 N N 2.677 121.454 118.700 0.128 0.000 2.427 87 N HA 0.014 4.754 4.740 -0.000 0.000 0.269 87 N C 1.138 176.557 175.510 -0.151 0.000 1.235 87 N CA 0.147 53.057 53.050 -0.233 0.000 0.934 87 N CB -0.352 38.055 38.487 -0.133 0.000 1.121 87 N HN 0.316 nan 8.380 nan 0.000 0.480 88 I N 1.707 122.154 120.570 -0.206 0.000 2.614 88 I HA -0.223 3.947 4.170 -0.000 0.000 0.258 88 I C 1.246 177.303 176.117 -0.100 0.000 1.189 88 I CA 0.630 61.868 61.300 -0.105 0.000 1.462 88 I CB 0.006 37.973 38.000 -0.055 0.000 1.092 88 I HN 0.540 nan 8.210 nan 0.000 0.442 89 C N 1.396 120.622 119.300 -0.124 0.000 2.673 89 C HA 0.439 4.898 4.460 -0.000 0.000 0.274 89 C C 1.554 176.535 174.990 -0.014 0.000 1.276 89 C CA -1.091 57.902 59.018 -0.042 0.000 1.701 89 C CB -1.800 25.939 27.740 -0.001 0.000 1.836 89 C HN 0.420 nan 8.230 nan 0.000 0.596 90 A N 0.591 123.396 122.820 -0.024 0.000 2.587 90 A HA 0.380 4.700 4.320 -0.000 0.000 0.235 90 A C 1.455 179.046 177.584 0.012 0.000 1.044 90 A CA 1.421 53.459 52.037 0.002 0.000 0.754 90 A CB -0.417 18.590 19.000 0.011 0.000 0.968 90 A HN 1.489 nan 8.150 nan 0.000 0.509 91 G N 0.349 109.156 108.800 0.012 0.000 2.238 91 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.217 91 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.217 91 G C 0.458 175.353 174.900 -0.009 0.000 0.996 91 G CA 0.815 45.919 45.100 0.007 0.000 0.632 91 G HN 2.003 nan 8.290 nan 0.000 0.503 92 T N 0.202 114.755 114.554 -0.002 0.000 2.883 92 T HA 0.533 4.883 4.350 -0.000 0.000 0.301 92 T C -1.010 173.695 174.700 0.009 0.000 1.158 92 T CA 0.576 62.670 62.100 -0.010 0.000 1.007 92 T CB 1.769 70.627 68.868 -0.017 0.000 1.186 92 T HN 0.355 nan 8.240 nan 0.000 0.499 93 D N 1.693 122.092 120.400 -0.002 0.000 2.623 93 D HA 0.226 4.866 4.640 -0.000 0.000 0.252 93 D C 1.312 177.585 176.300 -0.045 0.000 1.294 93 D CA -0.466 53.532 54.000 -0.004 0.000 0.824 93 D CB 0.258 41.059 40.800 0.001 0.000 1.070 93 D HN 0.206 nan 8.370 nan 0.000 0.487 94 R N -0.105 120.350 120.500 -0.075 0.000 2.073 94 R HA 0.072 4.412 4.340 -0.000 0.000 0.229 94 R C -0.101 175.851 176.300 -0.581 0.000 1.120 94 R CA 1.050 56.966 56.100 -0.307 0.000 0.967 94 R CB -0.346 29.823 30.300 -0.218 0.000 0.862 94 R HN 0.292 nan 8.270 nan 0.000 0.436 95 Y N -1.690 118.711 120.300 0.169 0.000 2.588 95 Y HA 0.608 5.158 4.550 -0.000 0.000 0.343 95 Y C -0.323 175.616 175.900 0.065 0.000 1.065 95 Y CA -1.454 56.738 58.100 0.153 0.000 1.038 95 Y CB 1.568 40.205 38.460 0.295 0.000 1.297 95 Y HN -0.034 nan 8.280 nan 0.000 0.467 96 A N 2.642 125.564 122.820 0.169 0.000 2.337 96 A HA 0.901 5.221 4.320 -0.000 0.000 0.331 96 A C -1.057 176.422 177.584 -0.175 0.000 1.137 96 A CA -0.758 51.260 52.037 -0.033 0.000 0.807 96 A CB 1.474 20.495 19.000 0.035 0.000 1.250 96 A HN 0.799 nan 8.150 nan 0.000 0.468 97 M N 1.790 121.096 119.600 -0.489 0.000 2.322 97 M HA 0.617 5.096 4.480 -0.000 0.000 0.286 97 M C -2.318 173.605 176.300 -0.628 0.000 1.111 97 M CA -0.298 54.744 55.300 -0.429 0.000 0.941 97 M CB 1.646 34.010 32.600 -0.394 0.000 1.671 97 M HN 0.770 nan 8.290 nan 0.000 0.470 98 Y N 1.951 122.278 120.300 0.046 0.000 2.581 98 Y HA 0.662 5.212 4.550 -0.001 0.000 0.345 98 Y C -0.817 175.155 175.900 0.121 0.000 1.036 98 Y CA -0.872 57.283 58.100 0.091 0.000 1.042 98 Y CB 2.049 40.554 38.460 0.074 0.000 1.289 98 Y HN 0.543 nan 8.280 nan 0.000 0.471 99 K N 1.238 121.829 120.400 0.319 0.000 2.513 99 K HA 0.746 5.066 4.320 -0.000 0.000 0.251 99 K C -2.393 174.363 176.600 0.260 0.000 0.939 99 K CA -0.749 55.690 56.287 0.253 0.000 0.793 99 K CB 2.467 35.099 32.500 0.220 0.000 1.241 99 K HN 0.552 nan 8.250 nan 0.000 0.431 100 V N 4.868 124.910 119.914 0.214 0.000 2.567 100 V HA 0.563 4.682 4.120 -0.000 0.000 0.298 100 V C 0.445 176.627 176.094 0.146 0.000 1.047 100 V CA 0.858 63.281 62.300 0.206 0.000 0.880 100 V CB 0.784 32.761 31.823 0.257 0.000 1.009 100 V HN 1.132 nan 8.190 nan 0.000 0.429 101 G N 8.534 117.405 108.800 0.120 0.000 2.651 101 G HA2 -0.230 3.729 3.960 -0.000 0.000 0.315 101 G HA3 -0.230 3.729 3.960 -0.000 0.000 0.315 101 G C -1.323 173.654 174.900 0.127 0.000 1.258 101 G CA 0.565 45.727 45.100 0.103 0.000 1.002 101 G HN 0.745 nan 8.290 nan 0.000 0.551 102 P HA 0.347 nan 4.420 nan 0.000 0.257 102 P C -0.071 177.373 177.300 0.240 0.000 1.325 102 P CA 0.325 63.528 63.100 0.171 0.000 0.850 102 P CB 0.188 31.994 31.700 0.176 0.000 1.324 103 V N 1.361 121.418 119.914 0.238 0.000 2.459 103 V HA 0.359 4.479 4.120 -0.000 0.000 0.295 103 V C -0.040 176.203 176.094 0.248 0.000 1.029 103 V CA -0.858 61.611 62.300 0.282 0.000 0.874 103 V CB 2.068 34.042 31.823 0.252 0.000 0.985 103 V HN -0.077 nan 8.190 nan 0.000 0.438 104 L N 3.873 125.246 121.223 0.249 0.000 2.346 104 L HA 0.785 5.125 4.340 -0.000 0.000 0.274 104 L C -0.101 176.895 176.870 0.209 0.000 1.007 104 L CA 0.299 55.263 54.840 0.206 0.000 0.818 104 L CB 2.228 44.371 42.059 0.140 0.000 1.284 104 L HN 0.684 nan 8.230 nan 0.000 0.424 105 S N 3.320 119.146 115.700 0.210 0.000 2.519 105 S HA 0.873 5.343 4.470 -0.000 0.000 0.309 105 S C -1.437 173.235 174.600 0.121 0.000 1.100 105 S CA -0.468 57.856 58.200 0.207 0.000 1.059 105 S CB 1.056 64.470 63.200 0.356 0.000 1.008 105 S HN 0.423 nan 8.310 nan 0.000 0.478 106 V N 4.407 124.345 119.914 0.039 0.000 2.623 106 V HA 0.543 4.663 4.120 -0.000 0.000 0.304 106 V C 0.234 176.332 176.094 0.006 0.000 1.054 106 V CA -0.942 61.351 62.300 -0.012 0.000 0.882 106 V CB 1.776 33.554 31.823 -0.074 0.000 1.002 106 V HN 0.984 nan 8.190 nan 0.000 0.424 107 S N 2.067 117.800 115.700 0.056 0.000 2.614 107 S HA 0.439 4.909 4.470 -0.000 0.000 0.265 107 S C 0.354 175.046 174.600 0.154 0.000 1.303 107 S CA 0.245 58.464 58.200 0.032 0.000 1.000 107 S CB 0.754 64.011 63.200 0.096 0.000 0.935 107 S HN 1.196 nan 8.310 nan 0.000 0.551 108 H N -1.599 117.589 119.070 0.195 0.000 3.367 108 H HA 0.511 5.067 4.556 -0.000 0.000 0.257 108 H C 0.933 176.435 175.328 0.291 0.000 1.201 108 H CA -0.443 55.751 56.048 0.244 0.000 1.102 108 H CB -0.632 29.165 29.762 0.059 0.000 1.656 108 H HN 1.166 nan 8.280 nan 0.000 0.662 109 G N 1.229 110.200 108.800 0.284 0.000 2.641 109 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.254 109 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.254 109 G C -0.322 174.728 174.900 0.251 0.000 1.315 109 G CA 0.051 45.273 45.100 0.203 0.000 0.907 109 G HN 0.419 nan 8.290 nan 0.000 0.572 110 M N 1.097 120.788 119.600 0.152 0.000 2.227 110 M HA 0.588 5.067 4.480 -0.000 0.000 0.335 110 M C 0.530 176.893 176.300 0.105 0.000 1.053 110 M CA 0.617 55.993 55.300 0.126 0.000 0.973 110 M CB 1.509 34.146 32.600 0.060 0.000 1.623 110 M HN 2.448 nan 8.290 nan 0.000 0.434 111 G N 1.967 110.820 108.800 0.088 0.000 2.587 111 G HA2 -0.091 3.868 3.960 -0.000 0.000 0.686 111 G HA3 -0.091 3.868 3.960 -0.000 0.000 0.686 111 G C 0.113 175.035 174.900 0.035 0.000 1.236 111 G CA -1.117 44.023 45.100 0.066 0.000 0.820 111 G HN 0.601 nan 8.290 nan 0.000 0.645 112 I N 1.083 121.676 120.570 0.039 0.000 2.113 112 I HA -0.137 4.032 4.170 -0.000 0.000 0.242 112 I C 0.455 176.590 176.117 0.030 0.000 1.064 112 I CA 2.559 63.870 61.300 0.018 0.000 1.320 112 I CB -2.055 36.003 38.000 0.096 0.000 1.028 112 I HN 0.408 nan 8.210 nan 0.000 0.406 113 P HA -0.106 nan 4.420 nan 0.000 0.217 113 P C 2.138 179.476 177.300 0.063 0.000 1.150 113 P CA 1.527 64.665 63.100 0.064 0.000 0.832 113 P CB 0.022 31.758 31.700 0.060 0.000 0.787 114 S N -1.121 114.629 115.700 0.084 0.000 2.368 114 S HA -0.122 4.347 4.470 -0.000 0.000 0.225 114 S C 1.827 176.541 174.600 0.189 0.000 1.030 114 S CA 0.813 59.110 58.200 0.161 0.000 0.999 114 S CB -0.896 62.407 63.200 0.172 0.000 0.844 114 S HN 0.010 nan 8.310 nan 0.000 0.459 115 I N 0.374 120.976 120.570 0.053 0.000 2.439 115 I HA -0.072 4.098 4.170 -0.000 0.000 0.251 115 I C 2.398 178.488 176.117 -0.046 0.000 1.139 115 I CA 1.103 62.369 61.300 -0.058 0.000 1.438 115 I CB -0.347 37.444 38.000 -0.348 0.000 1.085 115 I HN 0.347 nan 8.210 nan 0.000 0.427 116 S N 1.140 116.829 115.700 -0.018 0.000 2.359 116 S HA -0.199 4.271 4.470 -0.000 0.000 0.224 116 S C 1.987 176.647 174.600 0.101 0.000 1.035 116 S CA 1.748 59.964 58.200 0.026 0.000 1.018 116 S CB -0.394 62.847 63.200 0.068 0.000 0.876 116 S HN 0.485 nan 8.310 nan 0.000 0.448 117 I N 1.556 122.155 120.570 0.048 0.000 2.163 117 I HA -0.218 3.952 4.170 -0.000 0.000 0.243 117 I C 2.774 178.820 176.117 -0.118 0.000 1.085 117 I CA 1.583 62.870 61.300 -0.023 0.000 1.347 117 I CB -0.425 37.505 38.000 -0.118 0.000 1.044 117 I HN 0.415 nan 8.210 nan 0.000 0.408 118 M N 0.964 120.423 119.600 -0.235 0.000 2.080 118 M HA -0.223 4.256 4.480 -0.000 0.000 0.260 118 M C 2.367 178.587 176.300 -0.134 0.000 1.068 118 M CA 2.090 57.130 55.300 -0.433 0.000 1.109 118 M CB -0.609 31.646 32.600 -0.576 0.000 1.342 118 M HN 0.223 nan 8.290 nan 0.000 0.405 119 L N -1.058 120.118 121.223 -0.078 0.000 2.046 119 L HA -0.267 4.073 4.340 -0.000 0.000 0.208 119 L C 2.664 179.468 176.870 -0.111 0.000 1.077 119 L CA 1.096 55.890 54.840 -0.076 0.000 0.747 119 L CB -1.060 40.923 42.059 -0.127 0.000 0.896 119 L HN 0.404 nan 8.230 nan 0.000 0.432 120 H N 0.120 119.125 119.070 -0.109 0.000 2.319 120 H HA -0.165 4.391 4.556 -0.000 0.000 0.299 120 H C 2.173 177.430 175.328 -0.118 0.000 1.092 120 H CA 1.797 57.780 56.048 -0.108 0.000 1.302 120 H CB 0.135 29.842 29.762 -0.092 0.000 1.373 120 H HN 0.470 nan 8.280 nan 0.000 0.497 121 E N 0.201 120.375 120.200 -0.043 0.000 2.072 121 E HA -0.127 4.222 4.350 -0.000 0.000 0.191 121 E C 2.334 178.982 176.600 0.081 0.000 0.985 121 E CA 0.427 56.744 56.400 -0.138 0.000 0.801 121 E CB -0.062 29.258 29.700 -0.633 0.000 0.750 121 E HN 0.115 nan 8.360 nan 0.000 0.452 122 L N 1.389 122.725 121.223 0.189 0.000 2.012 122 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 122 L C 2.101 178.999 176.870 0.046 0.000 1.073 122 L CA 1.598 56.575 54.840 0.227 0.000 0.748 122 L CB -0.308 41.841 42.059 0.150 0.000 0.891 122 L HN 0.103 nan 8.230 nan 0.000 0.431 123 I N -0.672 119.880 120.570 -0.030 0.000 2.226 123 I HA -0.330 3.840 4.170 -0.000 0.000 0.245 123 I C 2.415 178.459 176.117 -0.122 0.000 1.100 123 I CA 1.416 62.664 61.300 -0.087 0.000 1.374 123 I CB -0.442 37.471 38.000 -0.146 0.000 1.057 123 I HN 0.277 nan 8.210 nan 0.000 0.413 124 K N 0.674 120.970 120.400 -0.173 0.000 2.097 124 K HA -0.180 4.140 4.320 -0.000 0.000 0.206 124 K C 2.185 178.521 176.600 -0.441 0.000 1.049 124 K CA 1.254 57.306 56.287 -0.392 0.000 0.933 124 K CB -0.312 31.961 32.500 -0.379 0.000 0.717 124 K HN 0.320 nan 8.250 nan 0.000 0.442 125 L N 1.383 122.544 121.223 -0.102 0.000 2.012 125 L HA -0.220 4.119 4.340 -0.000 0.000 0.210 125 L C 2.127 179.044 176.870 0.080 0.000 1.073 125 L CA 1.357 56.242 54.840 0.074 0.000 0.748 125 L CB -0.200 41.961 42.059 0.170 0.000 0.891 125 L HN 0.162 nan 8.230 nan 0.000 0.431 126 L N -1.318 119.919 121.223 0.023 0.000 2.017 126 L HA -0.277 4.063 4.340 -0.000 0.000 0.208 126 L C 2.588 179.505 176.870 0.077 0.000 1.073 126 L CA 1.717 56.590 54.840 0.055 0.000 0.745 126 L CB -0.850 41.222 42.059 0.022 0.000 0.894 126 L HN 0.357 nan 8.230 nan 0.000 0.432 127 Y N -0.041 120.184 120.300 -0.123 0.000 2.081 127 Y HA -0.355 4.194 4.550 -0.000 0.000 0.280 127 Y C 2.548 178.423 175.900 -0.042 0.000 1.163 127 Y CA 1.777 59.794 58.100 -0.138 0.000 1.135 127 Y CB -0.503 37.795 38.460 -0.270 0.000 0.970 127 Y HN 0.064 nan 8.280 nan 0.000 0.498 128 Y N -0.277 119.979 120.300 -0.073 0.000 2.274 128 Y HA -0.113 4.437 4.550 -0.000 0.000 0.290 128 Y C 2.601 178.493 175.900 -0.014 0.000 1.145 128 Y CA 0.656 58.633 58.100 -0.205 0.000 1.203 128 Y CB -1.424 36.730 38.460 -0.509 0.000 0.984 128 Y HN 0.269 nan 8.280 nan 0.000 0.533 129 A N -0.251 122.739 122.820 0.283 0.000 2.209 129 A HA -0.015 4.305 4.320 -0.000 0.000 0.212 129 A C 1.220 178.896 177.584 0.152 0.000 1.158 129 A CA 0.413 52.645 52.037 0.325 0.000 0.742 129 A CB -0.556 18.694 19.000 0.417 0.000 0.790 129 A HN 0.418 nan 8.150 nan 0.000 0.472 130 R N -2.018 118.507 120.500 0.042 0.000 3.422 130 R HA -0.167 4.173 4.340 -0.000 0.000 0.267 130 R C -0.520 175.797 176.300 0.028 0.000 1.074 130 R CA 0.381 56.474 56.100 -0.011 0.000 0.718 130 R CB -2.927 27.366 30.300 -0.011 0.000 1.157 130 R HN 0.566 nan 8.270 nan 0.000 0.440 131 C N 0.811 120.141 119.300 0.050 0.000 2.676 131 C HA 0.381 4.840 4.460 -0.000 0.000 0.416 131 C C 1.282 176.282 174.990 0.017 0.000 1.299 131 C CA 0.064 59.109 59.018 0.044 0.000 2.048 131 C CB 0.919 28.694 27.740 0.058 0.000 2.713 131 C HN 0.603 nan 8.230 nan 0.000 0.624 132 S N 1.786 117.485 115.700 -0.000 0.000 2.564 132 S HA 0.524 4.993 4.470 -0.000 0.000 0.274 132 S C -0.657 173.918 174.600 -0.043 0.000 1.124 132 S CA -0.704 57.487 58.200 -0.014 0.000 0.869 132 S CB 1.078 64.272 63.200 -0.009 0.000 1.105 132 S HN 0.815 nan 8.310 nan 0.000 0.472 133 N N -0.384 118.287 118.700 -0.047 0.000 2.738 133 N HA -0.114 4.625 4.740 -0.000 0.000 0.249 133 N C -0.690 174.738 175.510 -0.136 0.000 1.047 133 N CA 0.646 53.650 53.050 -0.076 0.000 0.707 133 N CB -1.497 36.946 38.487 -0.074 0.000 0.937 133 N HN 0.626 nan 8.380 nan 0.000 0.545 134 V N 0.719 120.570 119.914 -0.104 0.000 2.498 134 V HA 0.261 4.380 4.120 -0.000 0.000 0.279 134 V C 0.994 177.035 176.094 -0.088 0.000 1.048 134 V CA -0.014 62.213 62.300 -0.123 0.000 0.967 134 V CB 1.825 33.615 31.823 -0.055 0.000 0.988 134 V HN 0.195 nan 8.190 nan 0.000 0.473 135 T N 6.411 120.904 114.554 -0.102 0.000 2.794 135 T HA 0.584 4.934 4.350 -0.000 0.000 0.280 135 T C -0.383 174.417 174.700 0.166 0.000 0.987 135 T CA -0.106 62.044 62.100 0.083 0.000 0.993 135 T CB 1.179 70.209 68.868 0.271 0.000 0.939 135 T HN 0.552 nan 8.240 nan 0.000 0.449 136 I N 4.388 125.050 120.570 0.153 0.000 2.406 136 I HA 0.601 4.770 4.170 -0.000 0.000 0.290 136 I C -1.354 174.943 176.117 0.299 0.000 0.999 136 I CA -1.084 60.341 61.300 0.208 0.000 1.124 136 I CB 0.663 38.756 38.000 0.155 0.000 1.289 136 I HN 0.606 nan 8.210 nan 0.000 0.441 137 I N 7.289 128.003 120.570 0.240 0.000 2.466 137 I HA 0.428 4.597 4.170 -0.000 0.000 0.289 137 I C -0.291 175.792 176.117 -0.057 0.000 1.026 137 I CA -0.763 60.620 61.300 0.139 0.000 1.078 137 I CB 1.901 39.929 38.000 0.047 0.000 1.249 137 I HN 0.545 nan 8.210 nan 0.000 0.429 138 R N 7.367 127.693 120.500 -0.289 0.000 2.298 138 R HA 0.530 4.870 4.340 -0.000 0.000 0.310 138 R C -0.710 175.423 176.300 -0.278 0.000 1.068 138 R CA -0.391 55.427 56.100 -0.470 0.000 0.957 138 R CB 0.686 30.401 30.300 -0.975 0.000 1.003 138 R HN 0.691 nan 8.270 nan 0.000 0.454 139 I N 1.561 121.987 120.570 -0.240 0.000 2.412 139 I HA 0.801 4.971 4.170 -0.000 0.000 0.296 139 I C -0.023 176.006 176.117 -0.145 0.000 0.987 139 I CA -0.575 60.612 61.300 -0.190 0.000 1.180 139 I CB 2.067 39.937 38.000 -0.216 0.000 1.340 139 I HN 0.717 nan 8.210 nan 0.000 0.455 140 G N 3.538 112.272 108.800 -0.109 0.000 2.731 140 G HA2 0.678 4.637 3.960 -0.000 0.000 0.309 140 G HA3 0.678 4.637 3.960 -0.000 0.000 0.309 140 G C -1.007 173.861 174.900 -0.052 0.000 1.273 140 G CA -0.204 44.855 45.100 -0.070 0.000 0.798 140 G HN 0.817 nan 8.290 nan 0.000 0.509 141 T N -2.218 112.324 114.554 -0.020 0.000 2.930 141 T HA 0.847 5.197 4.350 -0.000 0.000 0.290 141 T C -0.126 174.579 174.700 0.008 0.000 1.052 141 T CA 0.117 62.214 62.100 -0.005 0.000 1.017 141 T CB 1.623 70.506 68.868 0.025 0.000 1.137 141 T HN 1.997 nan 8.240 nan 0.000 0.511 142 S N -0.827 114.876 115.700 0.005 0.000 2.595 142 S HA 0.701 5.170 4.470 -0.000 0.000 0.270 142 S C -0.276 174.315 174.600 -0.016 0.000 1.145 142 S CA -0.812 57.386 58.200 -0.004 0.000 0.825 142 S CB 0.892 64.076 63.200 -0.028 0.000 1.107 142 S HN 1.379 nan 8.310 nan 0.000 0.461 143 G N -0.037 108.738 108.800 -0.041 0.000 2.339 143 G HA2 0.570 4.529 3.960 -0.000 0.000 0.287 143 G HA3 0.570 4.529 3.960 -0.000 0.000 0.287 143 G C 0.341 175.211 174.900 -0.050 0.000 1.163 143 G CA -0.261 44.804 45.100 -0.058 0.000 0.872 143 G HN 1.046 nan 8.290 nan 0.000 0.464 144 G N 0.296 109.070 108.800 -0.043 0.000 2.476 144 G HA2 0.523 4.483 3.960 -0.000 0.000 0.286 144 G HA3 0.523 4.483 3.960 -0.000 0.000 0.286 144 G C -0.357 174.531 174.900 -0.019 0.000 1.177 144 G CA -0.688 44.391 45.100 -0.035 0.000 0.870 144 G HN 0.656 nan 8.290 nan 0.000 0.528 145 I N 1.148 121.726 120.570 0.012 0.000 2.420 145 I HA 0.409 4.578 4.170 -0.000 0.000 0.282 145 I C 0.929 177.124 176.117 0.131 0.000 1.019 145 I CA -0.167 61.163 61.300 0.049 0.000 1.130 145 I CB 1.604 39.645 38.000 0.069 0.000 1.262 145 I HN 0.871 nan 8.210 nan 0.000 0.454 146 G N 5.520 114.322 108.800 0.005 0.000 2.176 146 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.252 146 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.252 146 G C -0.289 174.637 174.900 0.044 0.000 1.024 146 G CA -0.120 44.952 45.100 -0.046 0.000 0.755 146 G HN 0.485 nan 8.290 nan 0.000 0.507 147 L N 0.133 121.370 121.223 0.024 0.000 2.354 147 L HA 0.529 4.869 4.340 -0.000 0.000 0.269 147 L C 0.850 177.705 176.870 -0.024 0.000 1.005 147 L CA -1.307 53.536 54.840 0.006 0.000 0.819 147 L CB 1.571 43.626 42.059 -0.006 0.000 1.311 147 L HN 0.440 nan 8.230 nan 0.000 0.423 148 E N 1.472 121.654 120.200 -0.030 0.000 2.398 148 E HA 0.200 4.550 4.350 -0.000 0.000 0.263 148 E C -2.526 174.019 176.600 -0.091 0.000 1.046 148 E CA -1.791 54.586 56.400 -0.039 0.000 0.908 148 E CB 0.017 29.703 29.700 -0.023 0.000 0.963 148 E HN 0.204 nan 8.360 nan 0.000 0.431 149 P HA 0.023 nan 4.420 nan 0.000 0.266 149 P C 0.635 177.606 177.300 -0.547 0.000 1.195 149 P CA 1.254 64.249 63.100 -0.175 0.000 0.768 149 P CB 0.577 32.298 31.700 0.035 0.000 0.838 150 G N 1.044 109.282 108.800 -0.938 0.000 2.195 150 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.246 150 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.246 150 G C 0.315 174.891 174.900 -0.540 0.000 0.984 150 G CA 0.008 44.297 45.100 -1.351 0.000 0.633 150 G HN 0.608 nan 8.290 nan 0.000 0.525 151 T N 1.271 115.636 114.554 -0.316 0.000 2.916 151 T HA 0.438 4.788 4.350 -0.000 0.000 0.303 151 T C 0.594 175.204 174.700 -0.150 0.000 1.025 151 T CA 0.122 62.131 62.100 -0.151 0.000 1.142 151 T CB 2.118 70.933 68.868 -0.087 0.000 0.947 151 T HN 0.420 nan 8.240 nan 0.000 0.544 152 V N 4.668 124.533 119.914 -0.081 0.000 2.432 152 V HA 0.300 4.420 4.120 -0.000 0.000 0.275 152 V C 0.152 176.229 176.094 -0.029 0.000 1.043 152 V CA -0.554 61.692 62.300 -0.090 0.000 0.925 152 V CB 1.472 33.233 31.823 -0.103 0.000 0.985 152 V HN 0.661 nan 8.190 nan 0.000 0.466 153 V N 6.714 126.597 119.914 -0.050 0.000 2.398 153 V HA 0.478 4.598 4.120 -0.000 0.000 0.286 153 V C -0.069 176.004 176.094 -0.034 0.000 1.026 153 V CA -0.481 61.796 62.300 -0.038 0.000 0.868 153 V CB 1.690 33.483 31.823 -0.050 0.000 0.982 153 V HN 0.650 nan 8.190 nan 0.000 0.443 154 I N 3.556 124.112 120.570 -0.023 0.000 2.315 154 I HA 0.259 4.428 4.170 -0.000 0.000 0.291 154 I C 0.607 176.707 176.117 -0.028 0.000 1.006 154 I CA -0.082 61.202 61.300 -0.026 0.000 1.265 154 I CB 1.492 39.480 38.000 -0.022 0.000 1.387 154 I HN 0.539 nan 8.210 nan 0.000 0.475 155 T N 5.741 120.280 114.554 -0.025 0.000 2.834 155 T HA 0.046 4.396 4.350 -0.000 0.000 0.298 155 T C 1.014 175.707 174.700 -0.011 0.000 0.966 155 T CA -0.046 62.044 62.100 -0.017 0.000 1.141 155 T CB 1.329 70.195 68.868 -0.003 0.000 0.905 155 T HN 0.630 nan 8.240 nan 0.000 0.535 156 E N 2.295 122.484 120.200 -0.018 0.000 2.035 156 E HA 0.032 4.382 4.350 -0.000 0.000 0.191 156 E C 0.334 176.930 176.600 -0.007 0.000 0.966 156 E CA 0.667 57.058 56.400 -0.016 0.000 0.823 156 E CB 0.356 30.040 29.700 -0.027 0.000 0.791 156 E HN 0.617 nan 8.360 nan 0.000 0.459 157 Q N -0.088 119.707 119.800 -0.008 0.000 2.333 157 Q HA 0.531 4.871 4.340 -0.000 0.000 0.267 157 Q C -1.320 174.689 176.000 0.015 0.000 1.012 157 Q CA -0.676 55.130 55.803 0.005 0.000 0.824 157 Q CB 2.181 30.922 28.738 0.005 0.000 1.290 157 Q HN 0.139 nan 8.270 nan 0.000 0.449 158 A N 2.258 125.096 122.820 0.030 0.000 2.354 158 A HA 0.539 4.859 4.320 -0.000 0.000 0.281 158 A C 0.008 177.626 177.584 0.056 0.000 1.174 158 A CA -0.391 51.672 52.037 0.043 0.000 0.828 158 A CB 0.048 19.081 19.000 0.055 0.000 1.099 158 A HN 0.531 nan 8.150 nan 0.000 0.516 159 V N 0.782 120.737 119.914 0.067 0.000 3.074 159 V HA 0.816 4.935 4.120 -0.000 0.000 0.314 159 V C -0.371 175.787 176.094 0.107 0.000 1.117 159 V CA -0.760 61.594 62.300 0.089 0.000 1.014 159 V CB 1.876 33.764 31.823 0.108 0.000 1.057 159 V HN 0.888 nan 8.190 nan 0.000 0.438 160 D N 0.328 120.785 120.400 0.096 0.000 2.511 160 D HA 0.277 4.917 4.640 -0.000 0.000 0.276 160 D C 1.244 177.578 176.300 0.057 0.000 1.220 160 D CA 0.403 54.449 54.000 0.076 0.000 1.077 160 D CB 0.341 41.165 40.800 0.041 0.000 1.126 160 D HN 0.836 nan 8.370 nan 0.000 0.583 161 T N -3.354 111.205 114.554 0.009 0.000 3.113 161 T HA -0.052 4.298 4.350 -0.000 0.000 0.263 161 T C 1.403 175.880 174.700 -0.372 0.000 1.143 161 T CA 0.275 62.367 62.100 -0.014 0.000 1.090 161 T CB -0.986 67.899 68.868 0.028 0.000 0.922 161 T HN 0.427 nan 8.240 nan 0.000 0.521 162 C N 1.224 120.276 119.300 -0.413 0.000 2.780 162 C HA 0.443 4.902 4.460 -0.000 0.000 0.287 162 C C 0.178 174.803 174.990 -0.608 0.000 1.288 162 C CA -1.098 57.536 59.018 -0.641 0.000 1.713 162 C CB -2.146 25.430 27.740 -0.274 0.000 1.955 162 C HN 0.659 nan 8.230 nan 0.000 0.613 163 F N 0.140 120.098 119.950 0.013 0.000 3.057 163 F HA -0.194 4.333 4.527 -0.000 0.000 0.287 163 F C 0.434 176.229 175.800 -0.009 0.000 0.834 163 F CA 0.402 58.392 58.000 -0.016 0.000 1.147 163 F CB -2.475 36.497 39.000 -0.046 0.000 1.245 163 F HN 0.318 nan 8.300 nan 0.000 0.509 164 K N 0.400 120.846 120.400 0.077 0.000 2.123 164 K HA 0.793 5.113 4.320 -0.000 0.000 0.259 164 K C 0.637 177.269 176.600 0.053 0.000 0.960 164 K CA -0.233 56.086 56.287 0.052 0.000 0.872 164 K CB 1.707 34.216 32.500 0.015 0.000 1.079 164 K HN 0.079 nan 8.250 nan 0.000 0.440 165 A N 3.304 126.151 122.820 0.045 0.000 3.046 165 A HA 0.022 4.342 4.320 -0.000 0.000 0.259 165 A C -0.514 177.099 177.584 0.048 0.000 1.843 165 A CA 0.320 52.384 52.037 0.044 0.000 1.451 165 A CB -0.647 18.370 19.000 0.030 0.000 1.025 165 A HN 0.700 nan 8.150 nan 0.000 0.625 166 E N -0.591 119.647 120.200 0.064 0.000 2.340 166 E HA 0.504 4.854 4.350 -0.000 0.000 0.273 166 E C -1.596 175.092 176.600 0.146 0.000 0.891 166 E CA -0.709 55.735 56.400 0.074 0.000 0.757 166 E CB 2.086 31.802 29.700 0.026 0.000 1.231 166 E HN 0.350 nan 8.360 nan 0.000 0.439 167 F N 2.025 121.971 119.950 -0.007 0.000 2.449 167 F HA 0.352 4.879 4.527 -0.000 0.000 0.342 167 F C -0.507 175.289 175.800 -0.008 0.000 1.127 167 F CA -0.668 57.329 58.000 -0.004 0.000 0.975 167 F CB 1.175 40.171 39.000 -0.006 0.000 1.146 167 F HN 0.368 nan 8.300 nan 0.000 0.444 168 E N 5.721 125.535 120.200 -0.642 0.000 2.179 168 E HA 0.429 4.779 4.350 -0.000 0.000 0.275 168 E C -1.364 174.744 176.600 -0.821 0.000 0.945 168 E CA -0.561 55.481 56.400 -0.597 0.000 0.792 168 E CB 1.429 30.960 29.700 -0.281 0.000 1.125 168 E HN 0.820 nan 8.360 nan 0.000 0.397 169 Q N 3.274 122.732 119.800 -0.570 0.000 2.511 169 Q HA 0.462 4.802 4.340 -0.000 0.000 0.289 169 Q C -1.004 174.890 176.000 -0.177 0.000 1.021 169 Q CA -0.987 54.598 55.803 -0.363 0.000 0.785 169 Q CB 1.212 29.764 28.738 -0.311 0.000 1.472 169 Q HN 0.357 nan 8.270 nan 0.000 0.411 170 I N 1.949 122.459 120.570 -0.100 0.000 2.331 170 I HA 0.411 4.580 4.170 -0.000 0.000 0.292 170 I C -0.596 175.497 176.117 -0.040 0.000 0.998 170 I CA -0.897 60.365 61.300 -0.064 0.000 1.267 170 I CB 1.387 39.360 38.000 -0.046 0.000 1.386 170 I HN 0.482 nan 8.210 nan 0.000 0.476 171 V N 7.154 127.047 119.914 -0.035 0.000 2.443 171 V HA 0.313 4.433 4.120 -0.000 0.000 0.293 171 V C 0.495 176.577 176.094 -0.020 0.000 1.021 171 V CA -0.772 61.515 62.300 -0.021 0.000 0.848 171 V CB 1.641 33.455 31.823 -0.015 0.000 0.998 171 V HN 0.670 nan 8.190 nan 0.000 0.424 172 L N 5.118 126.331 121.223 -0.018 0.000 3.833 172 L HA -0.281 4.059 4.340 -0.000 0.000 0.447 172 L C 1.435 178.294 176.870 -0.018 0.000 1.213 172 L CA 0.795 55.625 54.840 -0.017 0.000 0.801 172 L CB -1.689 40.361 42.059 -0.015 0.000 1.676 172 L HN 1.176 nan 8.230 nan 0.000 0.883 173 G N -0.709 108.079 108.800 -0.020 0.000 2.179 173 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.260 173 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.260 173 G C 0.217 175.102 174.900 -0.026 0.000 0.977 173 G CA 0.684 45.771 45.100 -0.021 0.000 0.641 173 G HN 0.527 nan 8.290 nan 0.000 0.533 174 K N 0.776 121.159 120.400 -0.029 0.000 2.244 174 K HA 0.524 4.844 4.320 -0.000 0.000 0.260 174 K C 0.616 177.189 176.600 -0.045 0.000 0.951 174 K CA -1.009 55.258 56.287 -0.033 0.000 0.826 174 K CB 0.611 33.094 32.500 -0.028 0.000 1.108 174 K HN 0.179 nan 8.250 nan 0.000 0.433 175 R N 2.370 122.839 120.500 -0.051 0.000 2.458 175 R HA 0.102 4.441 4.340 -0.000 0.000 0.303 175 R C -0.587 175.669 176.300 -0.072 0.000 1.013 175 R CA -0.086 55.972 56.100 -0.070 0.000 1.026 175 R CB 0.462 30.722 30.300 -0.068 0.000 0.948 175 R HN 0.258 nan 8.270 nan 0.000 0.417 176 V N 5.973 125.831 119.914 -0.095 0.000 2.604 176 V HA 0.470 4.590 4.120 -0.000 0.000 0.305 176 V C 0.176 176.198 176.094 -0.121 0.000 1.043 176 V CA -0.721 61.529 62.300 -0.084 0.000 0.888 176 V CB 2.179 33.965 31.823 -0.063 0.000 0.995 176 V HN 0.598 nan 8.190 nan 0.000 0.429 177 I N 4.629 125.148 120.570 -0.084 0.000 2.433 177 I HA 0.590 4.760 4.170 -0.000 0.000 0.292 177 I C -0.156 175.944 176.117 -0.028 0.000 1.001 177 I CA -0.647 60.604 61.300 -0.083 0.000 1.119 177 I CB 1.889 39.851 38.000 -0.064 0.000 1.289 177 I HN 0.475 nan 8.210 nan 0.000 0.438 178 R N 4.653 125.161 120.500 0.014 0.000 2.670 178 R HA 0.507 4.847 4.340 -0.000 0.000 0.289 178 R C -0.840 175.503 176.300 0.072 0.000 0.965 178 R CA -1.117 55.020 56.100 0.062 0.000 0.899 178 R CB 2.513 32.887 30.300 0.122 0.000 1.173 178 R HN 0.464 nan 8.270 nan 0.000 0.456 179 K N 1.246 121.670 120.400 0.040 0.000 2.326 179 K HA 0.084 4.404 4.320 -0.000 0.000 0.275 179 K C 0.169 176.790 176.600 0.036 0.000 1.018 179 K CA 0.060 56.367 56.287 0.033 0.000 0.962 179 K CB 0.835 33.342 32.500 0.012 0.000 0.953 179 K HN 0.584 nan 8.250 nan 0.000 0.475 180 T N -0.684 113.892 114.554 0.038 0.000 2.882 180 T HA 0.304 4.654 4.350 -0.000 0.000 0.287 180 T C -0.592 174.106 174.700 -0.004 0.000 0.992 180 T CA -0.860 61.251 62.100 0.019 0.000 1.076 180 T CB 1.253 70.145 68.868 0.039 0.000 0.961 180 T HN 0.556 nan 8.240 nan 0.000 0.490 181 D N 1.876 122.259 120.400 -0.030 0.000 2.764 181 D HA 0.410 5.050 4.640 -0.000 0.000 0.227 181 D C -1.232 175.039 176.300 -0.048 0.000 1.347 181 D CA -0.508 53.471 54.000 -0.035 0.000 0.953 181 D CB 0.886 41.662 40.800 -0.041 0.000 1.476 181 D HN 0.627 nan 8.370 nan 0.000 0.585 182 L N 3.107 124.316 121.223 -0.023 0.000 2.341 182 L HA 0.466 4.806 4.340 -0.000 0.000 0.278 182 L C 0.628 177.491 176.870 -0.012 0.000 1.005 182 L CA -1.114 53.717 54.840 -0.015 0.000 0.818 182 L CB 1.745 43.814 42.059 0.018 0.000 1.259 182 L HN 0.462 nan 8.230 nan 0.000 0.418 183 N N 2.723 121.416 118.700 -0.012 0.000 2.386 183 N HA -0.067 4.672 4.740 -0.000 0.000 0.273 183 N C 0.705 176.217 175.510 0.003 0.000 1.331 183 N CA 0.341 53.389 53.050 -0.003 0.000 0.891 183 N CB 0.821 39.312 38.487 0.007 0.000 1.139 183 N HN 0.635 nan 8.380 nan 0.000 0.487 184 K N 3.390 123.792 120.400 0.003 0.000 2.063 184 K HA -0.219 4.100 4.320 -0.000 0.000 0.208 184 K C 1.791 178.398 176.600 0.012 0.000 1.048 184 K CA 1.504 57.794 56.287 0.004 0.000 0.928 184 K CB 0.056 32.558 32.500 0.004 0.000 0.713 184 K HN 0.536 nan 8.250 nan 0.000 0.442 185 K N 0.989 121.402 120.400 0.022 0.000 2.097 185 K HA -0.137 4.183 4.320 -0.000 0.000 0.205 185 K C 2.018 178.647 176.600 0.049 0.000 1.050 185 K CA 0.838 57.148 56.287 0.038 0.000 0.938 185 K CB -0.087 32.441 32.500 0.046 0.000 0.718 185 K HN -0.032 nan 8.250 nan 0.000 0.442 186 L N 0.950 122.196 121.223 0.038 0.000 2.083 186 L HA -0.107 4.232 4.340 -0.000 0.000 0.209 186 L C 1.988 178.830 176.870 -0.047 0.000 1.083 186 L CA 1.338 56.184 54.840 0.010 0.000 0.752 186 L CB -0.379 41.680 42.059 0.001 0.000 0.899 186 L HN 0.079 nan 8.230 nan 0.000 0.433 187 V N -0.591 119.308 119.914 -0.025 0.000 2.343 187 V HA -0.290 3.830 4.120 -0.000 0.000 0.247 187 V C 2.646 178.731 176.094 -0.015 0.000 1.051 187 V CA 1.622 63.904 62.300 -0.031 0.000 1.036 187 V CB -0.613 31.200 31.823 -0.016 0.000 0.654 187 V HN 0.498 nan 8.190 nan 0.000 0.451 188 Q N -0.150 119.655 119.800 0.009 0.000 2.079 188 Q HA -0.186 4.154 4.340 -0.000 0.000 0.200 188 Q C 2.198 178.229 176.000 0.051 0.000 0.974 188 Q CA 1.524 57.343 55.803 0.027 0.000 0.840 188 Q CB -0.338 28.419 28.738 0.032 0.000 0.898 188 Q HN 0.726 nan 8.270 nan 0.000 0.430 189 E N 0.457 120.702 120.200 0.075 0.000 2.051 189 E HA -0.127 4.222 4.350 -0.000 0.000 0.192 189 E C 2.215 178.896 176.600 0.135 0.000 0.991 189 E CA 0.710 57.206 56.400 0.159 0.000 0.799 189 E CB -0.146 29.740 29.700 0.311 0.000 0.748 189 E HN 0.229 nan 8.360 nan 0.000 0.449 190 L N 0.494 121.691 121.223 -0.043 0.000 2.042 190 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 190 L C 2.487 179.379 176.870 0.037 0.000 1.076 190 L CA 0.495 55.293 54.840 -0.071 0.000 0.749 190 L CB -0.295 41.649 42.059 -0.192 0.000 0.893 190 L HN 0.169 nan 8.230 nan 0.000 0.432 191 L N -0.366 120.873 121.223 0.027 0.000 2.056 191 L HA -0.192 4.148 4.340 -0.000 0.000 0.207 191 L C 2.314 179.212 176.870 0.046 0.000 1.078 191 L CA 1.495 56.354 54.840 0.032 0.000 0.749 191 L CB -0.516 41.554 42.059 0.018 0.000 0.901 191 L HN 0.135 nan 8.230 nan 0.000 0.433 192 L N -1.476 119.788 121.223 0.070 0.000 2.042 192 L HA -0.305 4.034 4.340 -0.000 0.000 0.210 192 L C 2.526 179.466 176.870 0.116 0.000 1.076 192 L CA 1.881 56.770 54.840 0.083 0.000 0.749 192 L CB -0.391 41.728 42.059 0.099 0.000 0.893 192 L HN 0.344 nan 8.230 nan 0.000 0.432 193 C N -1.450 117.960 119.300 0.183 0.000 2.429 193 C HA -0.146 4.314 4.460 -0.000 0.000 0.277 193 C C 3.203 178.253 174.990 0.099 0.000 1.262 193 C CA 1.236 60.427 59.018 0.289 0.000 1.733 193 C CB -0.838 27.168 27.740 0.444 0.000 2.010 193 C HN 0.694 nan 8.230 nan 0.000 0.483 194 S N 0.317 116.038 115.700 0.036 0.000 2.368 194 S HA -0.098 4.372 4.470 -0.000 0.000 0.225 194 S C 2.071 176.567 174.600 -0.172 0.000 1.030 194 S CA 1.443 59.582 58.200 -0.102 0.000 0.999 194 S CB -0.312 62.873 63.200 -0.025 0.000 0.844 194 S HN 0.617 nan 8.310 nan 0.000 0.459 195 A N 0.760 123.532 122.820 -0.080 0.000 1.940 195 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 195 A C 2.011 179.545 177.584 -0.083 0.000 1.176 195 A CA 1.896 53.889 52.037 -0.074 0.000 0.631 195 A CB -0.745 18.240 19.000 -0.026 0.000 0.814 195 A HN 0.708 nan 8.150 nan 0.000 0.446 196 E N -0.359 119.807 120.200 -0.057 0.000 2.072 196 E HA -0.104 4.245 4.350 -0.000 0.000 0.191 196 E C 1.960 178.453 176.600 -0.179 0.000 0.985 196 E CA 0.866 57.233 56.400 -0.054 0.000 0.801 196 E CB -0.166 29.576 29.700 0.069 0.000 0.750 196 E HN 0.625 nan 8.360 nan 0.000 0.452 197 L N -0.120 120.907 121.223 -0.326 0.000 2.056 197 L HA -0.112 4.227 4.340 -0.000 0.000 0.207 197 L C 1.614 178.282 176.870 -0.338 0.000 1.078 197 L CA 0.904 55.474 54.840 -0.450 0.000 0.749 197 L CB -0.146 41.563 42.059 -0.582 0.000 0.901 197 L HN 0.124 nan 8.230 nan 0.000 0.433 198 S N -0.484 115.017 115.700 -0.333 0.000 3.581 198 S HA -0.224 4.245 4.470 -0.000 0.000 0.354 198 S C 0.922 175.349 174.600 -0.289 0.000 1.059 198 S CA 0.934 58.971 58.200 -0.271 0.000 1.060 198 S CB -0.904 62.202 63.200 -0.158 0.000 0.908 198 S HN 0.582 nan 8.310 nan 0.000 0.475 199 E N -0.694 119.212 120.200 -0.490 0.000 2.476 199 E HA 0.310 4.660 4.350 -0.000 0.000 0.199 199 E C 0.066 176.585 176.600 -0.135 0.000 1.021 199 E CA 0.545 56.761 56.400 -0.308 0.000 0.907 199 E CB 0.432 30.000 29.700 -0.220 0.000 0.974 199 E HN 0.728 nan 8.360 nan 0.000 0.489 200 F N -2.936 117.000 119.950 -0.025 0.000 2.746 200 F HA 0.291 4.818 4.527 -0.000 0.000 0.311 200 F C -0.640 175.140 175.800 -0.033 0.000 1.135 200 F CA -1.485 56.502 58.000 -0.021 0.000 0.954 200 F CB 0.398 39.387 39.000 -0.018 0.000 1.276 200 F HN -0.424 nan 8.300 nan 0.000 0.440 201 T N 1.667 116.329 114.554 0.179 0.000 2.928 201 T HA 0.457 4.807 4.350 -0.000 0.000 0.305 201 T C -0.268 174.538 174.700 0.176 0.000 1.035 201 T CA 0.303 62.465 62.100 0.103 0.000 1.145 201 T CB 0.482 69.382 68.868 0.052 0.000 0.963 201 T HN 0.711 nan 8.240 nan 0.000 0.545 202 T N 2.871 117.488 114.554 0.105 0.000 2.881 202 T HA 0.612 4.962 4.350 -0.000 0.000 0.290 202 T C -0.238 174.485 174.700 0.039 0.000 1.000 202 T CA -0.776 61.386 62.100 0.104 0.000 0.978 202 T CB 1.362 70.305 68.868 0.125 0.000 0.997 202 T HN 0.619 nan 8.240 nan 0.000 0.443 203 V N 0.383 120.309 119.914 0.020 0.000 3.074 203 V HA 0.947 5.066 4.120 -0.000 0.000 0.314 203 V C -0.932 175.154 176.094 -0.014 0.000 1.117 203 V CA -0.925 61.373 62.300 -0.003 0.000 1.014 203 V CB 2.036 33.851 31.823 -0.014 0.000 1.057 203 V HN 0.594 nan 8.190 nan 0.000 0.438 204 V N 2.218 122.117 119.914 -0.025 0.000 2.409 204 V HA 0.964 5.084 4.120 -0.000 0.000 0.291 204 V C 0.675 176.738 176.094 -0.051 0.000 1.020 204 V CA 0.815 63.096 62.300 -0.032 0.000 0.848 204 V CB 0.797 32.605 31.823 -0.025 0.000 0.990 204 V HN 1.516 nan 8.190 nan 0.000 0.430 205 G N 3.762 112.526 108.800 -0.059 0.000 2.619 205 G HA2 0.399 4.359 3.960 -0.000 0.000 0.305 205 G HA3 0.399 4.359 3.960 -0.000 0.000 0.305 205 G C -1.487 173.369 174.900 -0.075 0.000 1.330 205 G CA -0.804 44.244 45.100 -0.086 0.000 0.789 205 G HN 0.465 nan 8.290 nan 0.000 0.487 206 N N -0.041 118.603 118.700 -0.094 0.000 2.515 206 N HA 0.624 5.364 4.740 -0.000 0.000 0.279 206 N C -0.653 174.821 175.510 -0.059 0.000 1.164 206 N CA 0.120 53.130 53.050 -0.065 0.000 0.982 206 N CB 1.556 40.005 38.487 -0.063 0.000 1.170 206 N HN 0.346 nan 8.380 nan 0.000 0.474 207 T N 1.289 115.827 114.554 -0.025 0.000 2.847 207 T HA 0.321 4.671 4.350 -0.000 0.000 0.291 207 T C -0.039 174.670 174.700 0.015 0.000 0.998 207 T CA -0.505 61.586 62.100 -0.016 0.000 0.967 207 T CB 0.780 69.641 68.868 -0.013 0.000 0.954 207 T HN 0.310 nan 8.240 nan 0.000 0.441 208 M N 3.457 123.072 119.600 0.024 0.000 2.180 208 M HA 0.510 4.990 4.480 -0.000 0.000 0.358 208 M C -0.542 175.798 176.300 0.065 0.000 1.233 208 M CA -0.462 54.882 55.300 0.074 0.000 1.114 208 M CB 0.344 33.012 32.600 0.114 0.000 1.594 208 M HN 0.723 nan 8.290 nan 0.000 0.467 209 C N 5.406 124.755 119.300 0.081 0.000 2.322 209 C HA 0.858 5.317 4.460 -0.000 0.000 0.324 209 C C 0.181 175.227 174.990 0.092 0.000 1.284 209 C CA -0.114 58.948 59.018 0.073 0.000 1.606 209 C CB 0.557 28.338 27.740 0.067 0.000 2.251 209 C HN 0.970 nan 8.230 nan 0.000 0.502 210 T N 3.458 118.063 114.554 0.085 0.000 2.930 210 T HA 0.507 4.857 4.350 -0.000 0.000 0.290 210 T C 0.440 175.196 174.700 0.093 0.000 1.052 210 T CA -0.792 61.361 62.100 0.089 0.000 1.017 210 T CB 1.297 70.214 68.868 0.080 0.000 1.137 210 T HN 0.587 nan 8.240 nan 0.000 0.511 211 L N 0.125 121.403 121.223 0.091 0.000 2.567 211 L HA 0.396 4.736 4.340 -0.000 0.000 0.225 211 L C 0.311 177.246 176.870 0.109 0.000 1.119 211 L CA 0.257 55.154 54.840 0.096 0.000 0.871 211 L CB 0.002 42.111 42.059 0.083 0.000 1.036 211 L HN 0.753 nan 8.230 nan 0.000 0.459 212 D N -1.934 118.536 120.400 0.118 0.000 2.934 212 D HA 0.119 4.758 4.640 -0.000 0.000 0.230 212 D C 0.129 176.530 176.300 0.169 0.000 1.204 212 D CA -0.617 53.479 54.000 0.159 0.000 0.873 212 D CB 1.519 42.410 40.800 0.151 0.000 1.645 212 D HN -0.041 nan 8.370 nan 0.000 0.502 213 F N 2.730 122.683 119.950 0.006 0.000 2.335 213 F HA 0.095 4.622 4.527 -0.000 0.000 0.296 213 F C 0.257 175.927 175.800 -0.218 0.000 1.091 213 F CA 1.024 58.940 58.000 -0.141 0.000 1.399 213 F CB 0.146 38.997 39.000 -0.249 0.000 1.067 213 F HN 0.434 nan 8.300 nan 0.000 0.520 214 Y N 0.688 121.140 120.300 0.254 0.000 2.380 214 Y HA 0.057 4.606 4.550 -0.000 0.000 0.255 214 Y C 2.471 178.461 175.900 0.150 0.000 1.051 214 Y CA 1.234 59.443 58.100 0.182 0.000 1.097 214 Y CB -1.055 37.533 38.460 0.213 0.000 1.034 214 Y HN -0.180 nan 8.280 nan 0.000 0.479 215 E N -0.104 120.309 120.200 0.355 0.000 2.153 215 E HA -0.146 4.204 4.350 -0.000 0.000 0.194 215 E C 2.210 178.896 176.600 0.144 0.000 0.988 215 E CA 0.955 57.553 56.400 0.331 0.000 0.811 215 E CB -0.461 29.416 29.700 0.295 0.000 0.746 215 E HN 0.614 nan 8.360 nan 0.000 0.466 216 G N 0.691 109.557 108.800 0.111 0.000 2.509 216 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.218 216 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.218 216 G C 1.179 176.092 174.900 0.022 0.000 1.124 216 G CA 0.267 45.393 45.100 0.043 0.000 0.776 216 G HN 0.208 nan 8.290 nan 0.000 0.547 217 Q N -0.931 118.871 119.800 0.003 0.000 2.159 217 Q HA 0.333 4.673 4.340 -0.000 0.000 0.217 217 Q C 1.218 177.227 176.000 0.014 0.000 0.818 217 Q CA 0.119 55.914 55.803 -0.012 0.000 1.008 217 Q CB 1.136 29.773 28.738 -0.169 0.000 1.148 217 Q HN 0.358 nan 8.270 nan 0.000 0.491 218 G N 2.062 110.863 108.800 0.001 0.000 2.147 218 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.244 218 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.244 218 G C -0.000 175.028 174.900 0.214 0.000 1.005 218 G CA -0.106 44.976 45.100 -0.031 0.000 0.713 218 G HN 0.202 nan 8.290 nan 0.000 0.515 219 R N -0.794 119.848 120.500 0.236 0.000 2.641 219 R HA 0.477 4.817 4.340 -0.000 0.000 0.269 219 R C 1.343 177.822 176.300 0.300 0.000 1.074 219 R CA -0.146 56.093 56.100 0.232 0.000 1.133 219 R CB 0.411 30.836 30.300 0.208 0.000 1.029 219 R HN 0.246 nan 8.270 nan 0.000 0.488 220 L N 1.372 122.711 121.223 0.193 0.000 2.640 220 L HA 0.067 4.407 4.340 -0.000 0.000 0.230 220 L C 0.618 177.527 176.870 0.064 0.000 1.123 220 L CA 0.143 55.033 54.840 0.084 0.000 0.900 220 L CB -0.041 42.060 42.059 0.070 0.000 1.146 220 L HN 0.663 nan 8.230 nan 0.000 0.484 221 D N -0.558 119.932 120.400 0.148 0.000 2.462 221 D HA 0.112 4.751 4.640 -0.000 0.000 0.221 221 D C 0.816 177.120 176.300 0.008 0.000 1.173 221 D CA -0.131 53.937 54.000 0.114 0.000 0.831 221 D CB 0.162 41.071 40.800 0.182 0.000 1.001 221 D HN 0.040 nan 8.370 nan 0.000 0.499 222 G N -0.129 108.646 108.800 -0.041 0.000 2.563 222 G HA2 0.409 4.368 3.960 -0.000 0.000 0.283 222 G HA3 0.409 4.368 3.960 -0.000 0.000 0.283 222 G C 0.998 175.748 174.900 -0.251 0.000 1.309 222 G CA -0.181 44.695 45.100 -0.374 0.000 1.022 222 G HN 0.158 nan 8.290 nan 0.000 0.501 223 A N -1.125 121.538 122.820 -0.262 0.000 2.066 223 A HA 0.337 4.657 4.320 -0.000 0.000 0.218 223 A C 0.884 178.409 177.584 -0.099 0.000 1.157 223 A CA 0.702 52.650 52.037 -0.149 0.000 0.670 223 A CB -0.339 18.585 19.000 -0.126 0.000 0.804 223 A HN 0.394 nan 8.150 nan 0.000 0.453 224 L N -2.093 119.076 121.223 -0.090 0.000 2.401 224 L HA 0.576 4.916 4.340 -0.000 0.000 0.266 224 L C -1.094 175.718 176.870 -0.096 0.000 0.991 224 L CA -0.794 54.005 54.840 -0.068 0.000 0.818 224 L CB 2.333 44.376 42.059 -0.028 0.000 1.321 224 L HN 0.070 nan 8.230 nan 0.000 0.413 225 C N 1.053 120.254 119.300 -0.164 0.000 2.928 225 C HA 0.322 4.782 4.460 -0.000 0.000 0.396 225 C C 0.885 175.647 174.990 -0.380 0.000 1.052 225 C CA -0.289 58.501 59.018 -0.379 0.000 1.251 225 C CB 0.845 28.343 27.740 -0.404 0.000 1.684 225 C HN 0.949 nan 8.230 nan 0.000 0.501 226 S N 2.830 118.323 115.700 -0.345 0.000 2.556 226 S HA 0.286 4.755 4.470 -0.000 0.000 0.216 226 S C -0.037 174.526 174.600 -0.061 0.000 0.970 226 S CA -0.055 58.072 58.200 -0.121 0.000 0.912 226 S CB -0.280 62.934 63.200 0.023 0.000 0.790 226 S HN 1.003 nan 8.310 nan 0.000 0.504 227 Y N 0.225 120.526 120.300 0.002 0.000 2.662 227 Y HA 0.828 5.378 4.550 -0.000 0.000 0.335 227 Y C 0.015 175.922 175.900 0.011 0.000 1.066 227 Y CA -1.164 56.937 58.100 0.002 0.000 1.116 227 Y CB 0.280 38.736 38.460 -0.006 0.000 1.308 227 Y HN 0.035 nan 8.280 nan 0.000 0.502 228 T N -2.993 111.695 114.554 0.223 0.000 2.944 228 T HA 0.239 4.588 4.350 -0.000 0.000 0.284 228 T C 0.751 175.565 174.700 0.191 0.000 1.010 228 T CA -0.201 61.979 62.100 0.133 0.000 1.025 228 T CB 1.724 70.644 68.868 0.087 0.000 1.079 228 T HN 0.968 nan 8.240 nan 0.000 0.516 229 E N 0.665 120.937 120.200 0.120 0.000 2.097 229 E HA -0.222 4.128 4.350 -0.000 0.000 0.196 229 E C 1.909 178.569 176.600 0.100 0.000 1.000 229 E CA 1.420 57.887 56.400 0.111 0.000 0.804 229 E CB -0.059 29.683 29.700 0.069 0.000 0.740 229 E HN 0.672 nan 8.360 nan 0.000 0.454 230 K N 0.083 120.532 120.400 0.081 0.000 2.057 230 K HA -0.139 4.180 4.320 -0.000 0.000 0.206 230 K C 1.862 178.508 176.600 0.077 0.000 1.050 230 K CA 1.377 57.703 56.287 0.065 0.000 0.935 230 K CB -0.006 32.524 32.500 0.051 0.000 0.715 230 K HN 0.187 nan 8.250 nan 0.000 0.439 231 D N 1.198 121.657 120.400 0.098 0.000 2.104 231 D HA -0.184 4.456 4.640 -0.000 0.000 0.194 231 D C 1.817 178.159 176.300 0.070 0.000 0.994 231 D CA 1.590 55.643 54.000 0.088 0.000 0.830 231 D CB -0.015 40.857 40.800 0.121 0.000 0.959 231 D HN 0.274 nan 8.370 nan 0.000 0.452 232 K N 0.648 121.101 120.400 0.089 0.000 2.167 232 K HA -0.089 4.231 4.320 -0.000 0.000 0.203 232 K C 2.029 178.694 176.600 0.107 0.000 1.052 232 K CA 0.914 57.233 56.287 0.054 0.000 0.956 232 K CB -0.413 32.131 32.500 0.074 0.000 0.735 232 K HN -0.092 nan 8.250 nan 0.000 0.451 233 Q N 0.884 120.734 119.800 0.085 0.000 2.084 233 Q HA 0.025 4.364 4.340 -0.000 0.000 0.202 233 Q C 2.117 178.144 176.000 0.046 0.000 0.978 233 Q CA 2.090 57.924 55.803 0.052 0.000 0.844 233 Q CB -0.576 28.183 28.738 0.036 0.000 0.898 233 Q HN 0.477 nan 8.270 nan 0.000 0.426 234 A N -0.744 122.116 122.820 0.067 0.000 1.902 234 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 234 A C 1.970 179.621 177.584 0.111 0.000 1.181 234 A CA 1.556 53.636 52.037 0.072 0.000 0.623 234 A CB -1.060 17.987 19.000 0.078 0.000 0.818 234 A HN 0.616 nan 8.150 nan 0.000 0.443 235 Y N 0.526 120.835 120.300 0.014 0.000 2.145 235 Y HA -0.155 4.395 4.550 -0.000 0.000 0.286 235 Y C 1.954 177.882 175.900 0.048 0.000 1.145 235 Y CA 1.837 59.966 58.100 0.048 0.000 1.148 235 Y CB -0.356 38.099 38.460 -0.007 0.000 0.981 235 Y HN 0.222 nan 8.280 nan 0.000 0.507 236 L N -0.330 120.861 121.223 -0.054 0.000 2.093 236 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 236 L C 2.468 179.240 176.870 -0.163 0.000 1.085 236 L CA 1.208 55.953 54.840 -0.159 0.000 0.755 236 L CB -0.547 41.480 42.059 -0.053 0.000 0.904 236 L HN 0.147 nan 8.230 nan 0.000 0.435 237 E N 0.462 120.604 120.200 -0.097 0.000 2.085 237 E HA -0.218 4.131 4.350 -0.000 0.000 0.194 237 E C 2.316 178.856 176.600 -0.099 0.000 0.994 237 E CA 1.463 57.815 56.400 -0.080 0.000 0.801 237 E CB -0.192 29.476 29.700 -0.053 0.000 0.743 237 E HN 0.473 nan 8.360 nan 0.000 0.453 238 A N 1.421 124.166 122.820 -0.124 0.000 1.933 238 A HA -0.084 4.236 4.320 -0.000 0.000 0.218 238 A C 2.423 179.683 177.584 -0.540 0.000 1.175 238 A CA 1.993 53.948 52.037 -0.137 0.000 0.628 238 A CB -0.529 18.522 19.000 0.085 0.000 0.814 238 A HN 0.270 nan 8.150 nan 0.000 0.444 239 A N -1.361 120.925 122.820 -0.889 0.000 1.858 239 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 239 A C 2.151 179.326 177.584 -0.682 0.000 1.190 239 A CA 1.678 52.874 52.037 -1.402 0.000 0.617 239 A CB -0.949 17.477 19.000 -0.957 0.000 0.827 239 A HN 0.696 nan 8.150 nan 0.000 0.443 240 Y N 0.558 120.585 120.300 -0.456 0.000 2.128 240 Y HA -0.192 4.358 4.550 -0.000 0.000 0.284 240 Y C 2.718 178.474 175.900 -0.240 0.000 1.154 240 Y CA 1.731 59.662 58.100 -0.282 0.000 1.149 240 Y CB -0.436 37.906 38.460 -0.197 0.000 0.976 240 Y HN 0.327 nan 8.280 nan 0.000 0.505 241 A N 0.276 123.072 122.820 -0.041 0.000 1.940 241 A HA -0.142 4.177 4.320 -0.000 0.000 0.219 241 A C 2.148 179.638 177.584 -0.155 0.000 1.176 241 A CA 1.697 53.697 52.037 -0.061 0.000 0.631 241 A CB -1.386 17.601 19.000 -0.023 0.000 0.814 241 A HN 0.576 nan 8.150 nan 0.000 0.446 242 A N -1.772 120.894 122.820 -0.257 0.000 2.276 242 A HA 0.421 4.741 4.320 -0.000 0.000 0.212 242 A C 1.664 179.115 177.584 -0.222 0.000 1.230 242 A CA 1.118 53.035 52.037 -0.199 0.000 0.844 242 A CB -1.135 17.781 19.000 -0.140 0.000 0.860 242 A HN 1.915 nan 8.150 nan 0.000 0.486 243 G N -1.821 106.795 108.800 -0.307 0.000 2.175 243 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.244 243 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.244 243 G C 0.173 174.885 174.900 -0.313 0.000 0.982 243 G CA 0.039 44.956 45.100 -0.305 0.000 0.641 243 G HN 0.736 nan 8.290 nan 0.000 0.527 244 V N 1.462 121.165 119.914 -0.351 0.000 2.555 244 V HA 0.443 4.563 4.120 -0.000 0.000 0.286 244 V C 1.409 177.340 176.094 -0.273 0.000 1.044 244 V CA 0.067 62.202 62.300 -0.275 0.000 1.026 244 V CB 1.421 33.062 31.823 -0.304 0.000 0.981 244 V HN 0.322 nan 8.190 nan 0.000 0.480 245 R N 2.764 123.157 120.500 -0.180 0.000 2.394 245 R HA 0.244 4.584 4.340 -0.000 0.000 0.220 245 R C 0.174 176.436 176.300 -0.064 0.000 0.887 245 R CA 0.097 56.123 56.100 -0.122 0.000 1.034 245 R CB 0.315 30.540 30.300 -0.125 0.000 1.179 245 R HN 0.887 nan 8.270 nan 0.000 0.561 246 N N 0.127 118.787 118.700 -0.067 0.000 2.732 246 N HA 0.344 5.083 4.740 -0.000 0.000 0.259 246 N C -0.971 174.514 175.510 -0.042 0.000 1.402 246 N CA -0.658 52.362 53.050 -0.051 0.000 0.829 246 N CB 1.546 40.003 38.487 -0.049 0.000 1.495 246 N HN -0.153 nan 8.380 nan 0.000 0.511 247 I N -0.241 120.306 120.570 -0.037 0.000 2.569 247 I HA 0.444 4.614 4.170 -0.000 0.000 0.290 247 I C -0.714 175.391 176.117 -0.019 0.000 1.088 247 I CA -0.613 60.672 61.300 -0.025 0.000 1.047 247 I CB 2.022 39.998 38.000 -0.040 0.000 1.237 247 I HN 0.797 nan 8.210 nan 0.000 0.421 248 E N 5.000 125.203 120.200 0.005 0.000 2.310 248 E HA 0.580 4.929 4.350 -0.000 0.000 0.243 248 E C -0.852 175.775 176.600 0.045 0.000 1.027 248 E CA -0.779 55.636 56.400 0.026 0.000 0.887 248 E CB 1.349 31.056 29.700 0.011 0.000 1.828 248 E HN 0.494 nan 8.360 nan 0.000 0.456 249 M N -0.575 119.056 119.600 0.052 0.000 2.410 249 M HA 0.358 4.838 4.480 -0.000 0.000 0.376 249 M C -0.266 176.042 176.300 0.012 0.000 1.051 249 M CA 0.184 55.519 55.300 0.058 0.000 0.949 249 M CB 0.771 33.433 32.600 0.102 0.000 1.577 249 M HN 0.498 nan 8.290 nan 0.000 0.560 250 E N -0.710 119.467 120.200 -0.039 0.000 2.603 250 E HA 0.079 4.428 4.350 -0.000 0.000 0.224 250 E C 1.712 178.250 176.600 -0.104 0.000 0.896 250 E CA 0.395 56.719 56.400 -0.127 0.000 1.224 250 E CB 0.556 30.078 29.700 -0.297 0.000 1.206 250 E HN 0.318 nan 8.360 nan 0.000 0.576 251 S N 0.068 115.738 115.700 -0.051 0.000 2.406 251 S HA -0.161 4.308 4.470 -0.000 0.000 0.228 251 S C 2.084 176.712 174.600 0.045 0.000 1.020 251 S CA 1.114 59.318 58.200 0.007 0.000 0.965 251 S CB -0.329 62.875 63.200 0.007 0.000 0.798 251 S HN 0.221 nan 8.310 nan 0.000 0.488 252 S N 1.694 117.394 115.700 -0.000 0.000 2.345 252 S HA -0.042 4.428 4.470 -0.000 0.000 0.220 252 S C 1.906 176.369 174.600 -0.229 0.000 1.031 252 S CA 0.968 59.163 58.200 -0.009 0.000 0.996 252 S CB -1.189 62.082 63.200 0.119 0.000 0.882 252 S HN 0.405 nan 8.310 nan 0.000 0.445 253 V N 0.902 120.494 119.914 -0.536 0.000 2.427 253 V HA -0.039 4.080 4.120 -0.000 0.000 0.248 253 V C 2.024 177.885 176.094 -0.389 0.000 1.051 253 V CA 2.030 63.783 62.300 -0.912 0.000 1.048 253 V CB -0.890 30.327 31.823 -1.009 0.000 0.666 253 V HN 0.554 nan 8.190 nan 0.000 0.456 254 F N 1.599 121.346 119.950 -0.338 0.000 2.095 254 F HA -0.150 4.377 4.527 -0.000 0.000 0.298 254 F C 2.224 177.915 175.800 -0.181 0.000 1.104 254 F CA 2.225 60.082 58.000 -0.237 0.000 1.232 254 F CB -0.805 38.076 39.000 -0.199 0.000 0.987 254 F HN 0.195 nan 8.300 nan 0.000 0.475 255 A N 0.318 123.047 122.820 -0.152 0.000 1.898 255 A HA 0.008 4.327 4.320 -0.000 0.000 0.216 255 A C 2.397 179.860 177.584 -0.202 0.000 1.181 255 A CA 1.653 53.573 52.037 -0.194 0.000 0.620 255 A CB -1.570 17.416 19.000 -0.024 0.000 0.819 255 A HN 0.534 nan 8.150 nan 0.000 0.442 256 A N -0.615 122.105 122.820 -0.167 0.000 1.902 256 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 256 A C 2.261 179.751 177.584 -0.157 0.000 1.181 256 A CA 1.831 53.805 52.037 -0.106 0.000 0.623 256 A CB -0.475 18.520 19.000 -0.008 0.000 0.818 256 A HN 0.531 nan 8.150 nan 0.000 0.443 257 M N -1.541 117.910 119.600 -0.249 0.000 2.236 257 M HA -0.092 4.388 4.480 -0.000 0.000 0.266 257 M C 2.309 178.440 176.300 -0.282 0.000 1.070 257 M CA 0.946 56.088 55.300 -0.263 0.000 1.137 257 M CB -0.379 32.031 32.600 -0.317 0.000 1.378 257 M HN 0.531 nan 8.290 nan 0.000 0.426 258 C N 0.243 119.317 119.300 -0.377 0.000 2.476 258 C HA -0.102 4.358 4.460 -0.000 0.000 0.278 258 C C 3.233 178.072 174.990 -0.251 0.000 1.274 258 C CA 1.419 60.209 59.018 -0.379 0.000 1.713 258 C CB -0.993 26.371 27.740 -0.626 0.000 2.039 258 C HN 0.679 nan 8.230 nan 0.000 0.484 259 S N 2.385 117.951 115.700 -0.223 0.000 2.353 259 S HA -0.177 4.293 4.470 -0.000 0.000 0.222 259 S C 2.056 176.586 174.600 -0.117 0.000 1.035 259 S CA 1.618 59.732 58.200 -0.143 0.000 1.025 259 S CB -0.860 62.271 63.200 -0.115 0.000 0.902 259 S HN 0.625 nan 8.310 nan 0.000 0.440 260 A N 0.137 122.885 122.820 -0.120 0.000 2.084 260 A HA -0.073 4.247 4.320 -0.000 0.000 0.221 260 A C 2.108 179.628 177.584 -0.106 0.000 1.161 260 A CA 1.517 53.495 52.037 -0.099 0.000 0.653 260 A CB -1.240 17.703 19.000 -0.095 0.000 0.802 260 A HN 0.730 nan 8.150 nan 0.000 0.457 261 C N -1.538 117.685 119.300 -0.129 0.000 2.884 261 C HA 0.521 4.980 4.460 -0.000 0.000 0.287 261 C C 1.766 176.699 174.990 -0.096 0.000 1.310 261 C CA -0.011 58.932 59.018 -0.125 0.000 1.725 261 C CB -0.920 26.725 27.740 -0.158 0.000 2.060 261 C HN 1.106 nan 8.230 nan 0.000 0.618 262 G N 1.098 109.847 108.800 -0.085 0.000 2.136 262 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.242 262 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.242 262 G C -0.163 174.699 174.900 -0.063 0.000 0.989 262 G CA -0.172 44.891 45.100 -0.061 0.000 0.682 262 G HN 0.512 nan 8.290 nan 0.000 0.522 263 L N 0.170 121.339 121.223 -0.090 0.000 2.325 263 L HA 0.482 4.821 4.340 -0.000 0.000 0.278 263 L C 0.645 177.466 176.870 -0.082 0.000 1.023 263 L CA -0.896 53.894 54.840 -0.084 0.000 0.811 263 L CB 1.496 43.491 42.059 -0.107 0.000 1.249 263 L HN 0.201 nan 8.230 nan 0.000 0.431 264 Q N 2.320 122.095 119.800 -0.042 0.000 2.279 264 Q HA 0.612 4.951 4.340 -0.000 0.000 0.256 264 Q C -0.545 175.450 176.000 -0.008 0.000 0.937 264 Q CA -0.374 55.418 55.803 -0.019 0.000 0.933 264 Q CB 1.741 30.495 28.738 0.027 0.000 1.189 264 Q HN 0.677 nan 8.270 nan 0.000 0.417 265 A N 1.720 124.519 122.820 -0.035 0.000 2.401 265 A HA 0.911 5.231 4.320 -0.000 0.000 0.310 265 A C -1.259 176.375 177.584 0.082 0.000 1.075 265 A CA -0.453 51.577 52.037 -0.011 0.000 0.746 265 A CB 1.704 20.527 19.000 -0.295 0.000 1.277 265 A HN 0.741 nan 8.150 nan 0.000 0.425 266 A N 0.560 123.500 122.820 0.199 0.000 2.527 266 A HA 0.809 5.129 4.320 -0.000 0.000 0.293 266 A C -1.397 176.295 177.584 0.180 0.000 1.117 266 A CA -0.540 51.577 52.037 0.133 0.000 0.723 266 A CB 1.535 20.532 19.000 -0.004 0.000 1.313 266 A HN 1.414 nan 8.150 nan 0.000 0.411 267 V N 0.775 120.725 119.914 0.060 0.000 2.577 267 V HA 0.552 4.672 4.120 -0.000 0.000 0.303 267 V C -0.940 175.113 176.094 -0.068 0.000 1.042 267 V CA -0.459 61.809 62.300 -0.055 0.000 0.872 267 V CB 1.644 33.439 31.823 -0.046 0.000 0.998 267 V HN 0.707 nan 8.190 nan 0.000 0.423 268 V N 3.924 123.779 119.914 -0.098 0.000 2.409 268 V HA 0.472 4.592 4.120 -0.000 0.000 0.290 268 V C -0.373 175.665 176.094 -0.093 0.000 1.017 268 V CA -0.348 61.904 62.300 -0.080 0.000 0.841 268 V CB 1.481 33.263 31.823 -0.069 0.000 1.003 268 V HN 0.972 nan 8.190 nan 0.000 0.426 269 C N 3.999 123.248 119.300 -0.084 0.000 2.561 269 C HA 0.719 5.179 4.460 -0.000 0.000 0.319 269 C C 0.247 175.176 174.990 -0.102 0.000 1.198 269 C CA -0.765 58.201 59.018 -0.087 0.000 1.665 269 C CB 1.870 29.568 27.740 -0.070 0.000 2.258 269 C HN 0.687 nan 8.230 nan 0.000 0.493 270 V N 3.329 123.174 119.914 -0.114 0.000 2.567 270 V HA 0.614 4.734 4.120 -0.000 0.000 0.289 270 V C 0.489 176.514 176.094 -0.116 0.000 1.049 270 V CA 0.161 62.371 62.300 -0.150 0.000 0.969 270 V CB 2.017 33.735 31.823 -0.175 0.000 0.995 270 V HN 1.071 nan 8.190 nan 0.000 0.471 271 T N 5.154 119.619 114.554 -0.148 0.000 2.832 271 T HA 0.396 4.746 4.350 -0.000 0.000 0.296 271 T C 0.742 175.370 174.700 -0.120 0.000 0.968 271 T CA -0.470 61.561 62.100 -0.115 0.000 1.107 271 T CB 0.946 69.748 68.868 -0.110 0.000 0.916 271 T HN 0.551 nan 8.240 nan 0.000 0.517 272 L N 2.813 124.023 121.223 -0.021 0.000 2.554 272 L HA 0.437 4.776 4.340 -0.000 0.000 0.225 272 L C 0.588 177.511 176.870 0.088 0.000 1.104 272 L CA -0.075 54.812 54.840 0.078 0.000 0.866 272 L CB -0.256 41.868 42.059 0.109 0.000 1.047 272 L HN 0.691 nan 8.230 nan 0.000 0.468 273 L N -4.304 116.936 121.223 0.028 0.000 2.838 273 L HA 0.554 4.894 4.340 -0.000 0.000 0.266 273 L C -1.610 175.257 176.870 -0.006 0.000 1.040 273 L CA -0.933 53.924 54.840 0.029 0.000 0.906 273 L CB 1.897 43.981 42.059 0.043 0.000 1.501 273 L HN -0.284 nan 8.230 nan 0.000 0.407 274 N N 1.222 119.920 118.700 -0.003 0.000 2.439 274 N HA 0.334 5.074 4.740 -0.000 0.000 0.249 274 N C 0.415 175.916 175.510 -0.015 0.000 1.003 274 N CA -0.446 52.595 53.050 -0.016 0.000 0.942 274 N CB 1.236 39.712 38.487 -0.018 0.000 1.115 274 N HN 0.609 nan 8.380 nan 0.000 0.505 275 R N 3.026 123.513 120.500 -0.023 0.000 2.237 275 R HA 0.053 4.393 4.340 -0.000 0.000 0.219 275 R C 1.298 177.588 176.300 -0.016 0.000 1.080 275 R CA 0.425 56.512 56.100 -0.022 0.000 0.995 275 R CB -0.292 29.986 30.300 -0.036 0.000 0.875 275 R HN 0.640 nan 8.270 nan 0.000 0.462 276 L N 0.399 121.605 121.223 -0.029 0.000 2.265 276 L HA -0.122 4.218 4.340 -0.000 0.000 0.215 276 L C 1.438 178.295 176.870 -0.021 0.000 1.117 276 L CA 1.291 56.109 54.840 -0.037 0.000 0.782 276 L CB -0.184 41.830 42.059 -0.076 0.000 0.914 276 L HN 0.172 nan 8.230 nan 0.000 0.441 277 E N -0.784 119.409 120.200 -0.012 0.000 2.489 277 E HA 0.277 4.627 4.350 -0.000 0.000 0.204 277 E C 0.806 177.414 176.600 0.013 0.000 1.006 277 E CA 0.316 56.715 56.400 -0.001 0.000 0.936 277 E CB 0.860 30.559 29.700 -0.001 0.000 1.002 277 E HN 0.437 nan 8.360 nan 0.000 0.488 278 G N 0.454 109.264 108.800 0.017 0.000 2.352 278 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.283 278 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.283 278 G C -1.092 173.827 174.900 0.030 0.000 1.308 278 G CA -0.478 44.640 45.100 0.031 0.000 0.892 278 G HN -0.041 nan 8.290 nan 0.000 0.504 279 D N -0.224 120.204 120.400 0.048 0.000 2.457 279 D HA 0.165 4.804 4.640 -0.000 0.000 0.254 279 D C 0.664 177.010 176.300 0.077 0.000 1.097 279 D CA 0.684 54.715 54.000 0.050 0.000 0.870 279 D CB 0.756 41.610 40.800 0.090 0.000 1.253 279 D HN 0.440 nan 8.370 nan 0.000 0.500 280 Q N 0.539 120.392 119.800 0.087 0.000 2.301 280 Q HA 0.501 4.841 4.340 -0.000 0.000 0.267 280 Q C -0.186 175.863 176.000 0.081 0.000 1.035 280 Q CA -0.758 55.107 55.803 0.103 0.000 0.856 280 Q CB 2.731 31.532 28.738 0.106 0.000 1.337 280 Q HN 0.015 nan 8.270 nan 0.000 0.450 281 I N 1.655 122.278 120.570 0.087 0.000 2.533 281 I HA -0.078 4.092 4.170 -0.000 0.000 0.284 281 I C 0.849 177.002 176.117 0.060 0.000 1.109 281 I CA 0.462 61.809 61.300 0.078 0.000 1.412 281 I CB 0.700 38.751 38.000 0.083 0.000 1.396 281 I HN 0.697 nan 8.210 nan 0.000 0.543 282 S N 2.066 117.800 115.700 0.057 0.000 2.593 282 S HA 0.225 4.695 4.470 -0.000 0.000 0.236 282 S C 0.442 175.062 174.600 0.033 0.000 0.991 282 S CA -0.599 57.626 58.200 0.042 0.000 0.963 282 S CB 0.127 63.351 63.200 0.040 0.000 0.865 282 S HN 0.481 nan 8.310 nan 0.000 0.488 283 S N 4.909 120.630 115.700 0.035 0.000 2.528 283 S HA 0.419 4.889 4.470 -0.000 0.000 0.277 283 S C -2.085 172.489 174.600 -0.043 0.000 1.297 283 S CA -0.819 57.376 58.200 -0.008 0.000 1.052 283 S CB 0.442 63.624 63.200 -0.028 0.000 0.917 283 S HN 0.415 nan 8.310 nan 0.000 0.492 284 P HA 0.094 nan 4.420 nan 0.000 0.269 284 P C 0.778 178.029 177.300 -0.081 0.000 1.217 284 P CA -0.370 62.697 63.100 -0.055 0.000 0.783 284 P CB 0.572 32.242 31.700 -0.051 0.000 0.898 285 R N 2.258 122.723 120.500 -0.058 0.000 2.119 285 R HA -0.265 4.074 4.340 -0.000 0.000 0.246 285 R C 2.013 178.264 176.300 -0.082 0.000 1.146 285 R CA 2.592 58.657 56.100 -0.058 0.000 0.962 285 R CB -0.621 29.658 30.300 -0.036 0.000 0.863 285 R HN 0.703 nan 8.270 nan 0.000 0.442 286 N N -0.975 117.676 118.700 -0.082 0.000 2.166 286 N HA -0.133 4.607 4.740 -0.000 0.000 0.186 286 N C 1.602 177.022 175.510 -0.150 0.000 1.019 286 N CA 1.450 54.447 53.050 -0.089 0.000 0.856 286 N CB -0.338 38.111 38.487 -0.064 0.000 0.993 286 N HN 0.005 nan 8.380 nan 0.000 0.426 287 V N 0.369 120.156 119.914 -0.212 0.000 2.358 287 V HA -0.135 3.984 4.120 -0.000 0.000 0.246 287 V C 2.351 178.060 176.094 -0.641 0.000 1.047 287 V CA 1.230 63.284 62.300 -0.409 0.000 1.035 287 V CB -0.735 30.852 31.823 -0.395 0.000 0.658 287 V HN 0.350 nan 8.190 nan 0.000 0.452 288 L N -0.004 120.980 121.223 -0.398 0.000 2.046 288 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 288 L C 2.488 179.273 176.870 -0.141 0.000 1.077 288 L CA 2.087 56.769 54.840 -0.262 0.000 0.747 288 L CB -0.746 41.253 42.059 -0.099 0.000 0.896 288 L HN 0.239 nan 8.230 nan 0.000 0.432 289 S N -0.531 115.100 115.700 -0.115 0.000 2.368 289 S HA -0.231 4.239 4.470 -0.000 0.000 0.225 289 S C 1.810 176.382 174.600 -0.046 0.000 1.030 289 S CA 1.378 59.542 58.200 -0.059 0.000 0.999 289 S CB -0.302 62.868 63.200 -0.050 0.000 0.844 289 S HN 0.663 nan 8.310 nan 0.000 0.459 290 E N 0.761 120.910 120.200 -0.086 0.000 2.051 290 E HA -0.176 4.174 4.350 -0.000 0.000 0.192 290 E C 1.636 178.281 176.600 0.074 0.000 0.991 290 E CA 1.558 57.943 56.400 -0.025 0.000 0.799 290 E CB -0.525 29.148 29.700 -0.046 0.000 0.748 290 E HN 0.530 nan 8.360 nan 0.000 0.449 291 Y N 1.096 121.366 120.300 -0.051 0.000 2.165 291 Y HA -0.163 4.386 4.550 -0.000 0.000 0.286 291 Y C 2.388 178.225 175.900 -0.106 0.000 1.155 291 Y CA 1.517 59.563 58.100 -0.089 0.000 1.164 291 Y CB -1.097 37.325 38.460 -0.063 0.000 0.978 291 Y HN 0.263 nan 8.280 nan 0.000 0.513 292 Q N -0.284 119.573 119.800 0.095 0.000 2.291 292 Q HA -0.226 4.114 4.340 -0.000 0.000 0.206 292 Q C 1.727 177.727 176.000 -0.001 0.000 0.976 292 Q CA 1.592 57.413 55.803 0.030 0.000 0.875 292 Q CB -0.191 28.558 28.738 0.020 0.000 0.927 292 Q HN 0.638 nan 8.270 nan 0.000 0.450 293 Q N -0.626 119.174 119.800 0.000 0.000 2.319 293 Q HA 0.089 4.429 4.340 -0.000 0.000 0.202 293 Q C 1.166 177.147 176.000 -0.032 0.000 0.896 293 Q CA 0.241 56.045 55.803 0.002 0.000 0.942 293 Q CB 0.194 28.944 28.738 0.020 0.000 1.083 293 Q HN 0.139 nan 8.270 nan 0.000 0.510 294 R N 0.728 121.141 120.500 -0.145 0.000 2.073 294 R HA -0.029 4.311 4.340 -0.000 0.000 0.234 294 R C -0.627 175.504 176.300 -0.282 0.000 1.134 294 R CA 1.661 57.515 56.100 -0.409 0.000 0.952 294 R CB -1.422 28.355 30.300 -0.872 0.000 0.850 294 R HN 0.335 nan 8.270 nan 0.000 0.433 295 P HA -0.215 nan 4.420 nan 0.000 0.215 295 P C 1.175 178.502 177.300 0.045 0.000 1.153 295 P CA 1.257 64.311 63.100 -0.076 0.000 0.853 295 P CB -0.058 31.586 31.700 -0.092 0.000 0.788 296 Q N -0.139 119.713 119.800 0.088 0.000 2.096 296 Q HA -0.279 4.060 4.340 -0.000 0.000 0.204 296 Q C 2.348 178.506 176.000 0.263 0.000 0.982 296 Q CA 1.652 57.622 55.803 0.277 0.000 0.850 296 Q CB -0.302 28.587 28.738 0.253 0.000 0.901 296 Q HN -0.121 nan 8.270 nan 0.000 0.422 297 R N 0.483 121.088 120.500 0.175 0.000 2.080 297 R HA -0.171 4.168 4.340 -0.000 0.000 0.236 297 R C 2.169 178.634 176.300 0.274 0.000 1.137 297 R CA 1.723 57.944 56.100 0.203 0.000 0.943 297 R CB -1.053 29.383 30.300 0.225 0.000 0.846 297 R HN 0.432 nan 8.270 nan 0.000 0.431 298 L N -0.182 121.227 121.223 0.310 0.000 1.994 298 L HA -0.081 4.259 4.340 -0.000 0.000 0.208 298 L C 2.139 179.211 176.870 0.337 0.000 1.071 298 L CA 1.704 56.746 54.840 0.337 0.000 0.745 298 L CB -0.637 41.617 42.059 0.325 0.000 0.892 298 L HN 0.111 nan 8.230 nan 0.000 0.431 299 V N -0.268 119.822 119.914 0.293 0.000 2.358 299 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 299 V C 2.747 179.076 176.094 0.391 0.000 1.047 299 V CA 1.635 64.135 62.300 0.334 0.000 1.035 299 V CB -1.022 30.945 31.823 0.241 0.000 0.658 299 V HN 0.725 nan 8.190 nan 0.000 0.452 300 S N -0.317 115.597 115.700 0.356 0.000 2.382 300 S HA -0.301 4.169 4.470 -0.000 0.000 0.228 300 S C 2.012 176.666 174.600 0.091 0.000 1.027 300 S CA 1.803 60.069 58.200 0.110 0.000 0.991 300 S CB -0.859 62.286 63.200 -0.092 0.000 0.823 300 S HN 0.619 nan 8.310 nan 0.000 0.469 301 Y N 1.890 122.232 120.300 0.070 0.000 2.145 301 Y HA -0.121 4.428 4.550 -0.000 0.000 0.286 301 Y C 2.090 178.019 175.900 0.048 0.000 1.145 301 Y CA 1.616 59.745 58.100 0.049 0.000 1.148 301 Y CB -0.830 37.676 38.460 0.077 0.000 0.981 301 Y HN 0.308 nan 8.280 nan 0.000 0.507 302 F N 0.278 120.235 119.950 0.012 0.000 2.095 302 F HA -0.265 4.262 4.527 -0.000 0.000 0.298 302 F C 2.025 177.677 175.800 -0.247 0.000 1.104 302 F CA 2.003 59.949 58.000 -0.090 0.000 1.232 302 F CB -0.683 38.331 39.000 0.023 0.000 0.987 302 F HN 0.072 nan 8.300 nan 0.000 0.475 303 I N 0.623 120.959 120.570 -0.391 0.000 2.179 303 I HA -0.333 3.836 4.170 -0.000 0.000 0.242 303 I C 2.617 178.388 176.117 -0.577 0.000 1.088 303 I CA 1.880 62.724 61.300 -0.760 0.000 1.357 303 I CB -0.675 37.022 38.000 -0.505 0.000 1.051 303 I HN 0.162 nan 8.210 nan 0.000 0.409 304 K N 1.339 121.516 120.400 -0.371 0.000 2.103 304 K HA -0.232 4.088 4.320 -0.000 0.000 0.207 304 K C 2.144 178.544 176.600 -0.333 0.000 1.048 304 K CA 1.468 57.578 56.287 -0.296 0.000 0.930 304 K CB 0.019 32.378 32.500 -0.234 0.000 0.716 304 K HN 0.189 nan 8.250 nan 0.000 0.444 305 K N 0.594 120.721 120.400 -0.455 0.000 2.032 305 K HA -0.136 4.184 4.320 -0.000 0.000 0.209 305 K C 2.083 178.489 176.600 -0.323 0.000 1.048 305 K CA 1.293 57.336 56.287 -0.408 0.000 0.927 305 K CB -0.073 32.151 32.500 -0.459 0.000 0.712 305 K HN 0.148 nan 8.250 nan 0.000 0.441 306 K N 0.885 121.023 120.400 -0.436 0.000 2.097 306 K HA -0.065 4.255 4.320 -0.000 0.000 0.206 306 K C 2.103 178.630 176.600 -0.121 0.000 1.049 306 K CA 0.957 57.071 56.287 -0.288 0.000 0.933 306 K CB -0.217 32.067 32.500 -0.359 0.000 0.717 306 K HN 0.201 nan 8.250 nan 0.000 0.442 307 L N 1.811 122.947 121.223 -0.145 0.000 2.599 307 L HA 0.000 4.340 4.340 -0.000 0.000 0.230 307 L C 1.329 178.161 176.870 -0.064 0.000 1.141 307 L CA -0.238 54.572 54.840 -0.050 0.000 0.877 307 L CB -0.282 41.755 42.059 -0.038 0.000 1.009 307 L HN 0.063 nan 8.230 nan 0.000 0.447 308 S N 0.000 115.639 115.700 -0.102 0.000 2.498 308 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 308 S CA 0.000 58.151 58.200 -0.082 0.000 1.107 308 S CB 0.000 63.135 63.200 -0.108 0.000 0.593 308 S HN 0.000 nan 8.310 nan 0.000 0.517