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 2ekp_1_A DATA FIRST_RESID 2 DATA SEQUENCE ERKALVTGGS RGIGRAIAEA LVARGYRVAI ASRNPEEAAQ SLGAVPLPTD DATA SEQUENCE LEKDDPKGLV KRALEALGGL HVLVHAAAVN VRKPALELSY EEWRRVLYLH DATA SEQUENCE LDVAFLLAQA AAPHMAEAGW GRVLFIGSVT TFTAGGPVPI PAYTTAKTAL DATA SEQUENCE LGLTRALAKE WARLGIRVNL LCPGYVETEF TLPLRQNPEL YEPITARIPM DATA SEQUENCE GRWARPEEIA RVAAVLCGDE AEYLTGQAVA VDGGFLAY 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.420 176.600 -0.300 0.000 1.382 2 E CA 0.000 56.296 56.400 -0.173 0.000 0.976 2 E CB 0.000 29.572 29.700 -0.213 0.000 0.812 3 R N 2.395 122.572 120.500 -0.537 0.000 2.489 3 R HA 0.220 4.560 4.340 -0.000 0.000 0.287 3 R C -0.206 175.925 176.300 -0.283 0.000 1.053 3 R CA 0.281 55.926 56.100 -0.758 0.000 1.036 3 R CB 0.217 29.619 30.300 -1.496 0.000 0.966 3 R HN 0.059 nan 8.270 nan 0.000 0.432 4 K N 1.573 122.071 120.400 0.165 0.000 2.235 4 K HA 0.580 4.900 4.320 -0.000 0.000 0.266 4 K C -0.471 176.207 176.600 0.129 0.000 0.980 4 K CA -0.635 55.727 56.287 0.126 0.000 0.849 4 K CB 2.260 34.815 32.500 0.092 0.000 1.098 4 K HN 0.643 nan 8.250 nan 0.000 0.445 5 A N 2.811 125.709 122.820 0.131 0.000 2.386 5 A HA 0.662 4.981 4.320 -0.000 0.000 0.311 5 A C -1.456 176.190 177.584 0.103 0.000 1.068 5 A CA -0.767 51.362 52.037 0.153 0.000 0.743 5 A CB 1.157 20.311 19.000 0.257 0.000 1.258 5 A HN 0.546 nan 8.150 nan 0.000 0.429 6 L N 2.836 124.109 121.223 0.084 0.000 2.305 6 L HA 0.729 5.069 4.340 -0.000 0.000 0.284 6 L C -1.253 175.657 176.870 0.068 0.000 1.013 6 L CA -0.273 54.604 54.840 0.061 0.000 0.819 6 L CB 1.702 43.786 42.059 0.043 0.000 1.227 6 L HN 0.380 nan 8.230 nan 0.000 0.417 7 V N 4.067 124.017 119.914 0.061 0.000 2.349 7 V HA 0.434 4.553 4.120 -0.000 0.000 0.284 7 V C 0.331 176.455 176.094 0.051 0.000 1.014 7 V CA -0.336 61.998 62.300 0.058 0.000 0.826 7 V CB 1.462 33.313 31.823 0.047 0.000 1.009 7 V HN 0.891 nan 8.190 nan 0.000 0.431 8 T N 0.968 115.566 114.554 0.074 0.000 2.910 8 T HA 0.535 4.885 4.350 -0.000 0.000 0.293 8 T C 1.116 175.820 174.700 0.007 0.000 1.015 8 T CA 0.462 62.604 62.100 0.070 0.000 1.094 8 T CB 1.385 70.363 68.868 0.182 0.000 0.968 8 T HN 1.901 nan 8.240 nan 0.000 0.521 9 G N 1.222 110.012 108.800 -0.017 0.000 2.198 9 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.260 9 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.260 9 G C 0.805 175.686 174.900 -0.032 0.000 1.025 9 G CA 0.119 45.187 45.100 -0.055 0.000 0.769 9 G HN 1.473 nan 8.290 nan 0.000 0.507 10 G N -0.170 108.626 108.800 -0.007 0.000 2.985 10 G HA2 0.326 4.286 3.960 -0.000 0.000 0.209 10 G HA3 0.326 4.286 3.960 -0.000 0.000 0.209 10 G C 1.596 176.499 174.900 0.004 0.000 1.165 10 G CA 1.406 46.507 45.100 0.002 0.000 0.776 10 G HN 1.414 nan 8.290 nan 0.000 0.541 11 S N -0.578 115.123 115.700 0.001 0.000 2.503 11 S HA 0.316 4.786 4.470 -0.000 0.000 0.217 11 S C 1.016 175.621 174.600 0.007 0.000 0.999 11 S CA -0.222 57.981 58.200 0.006 0.000 0.914 11 S CB 0.561 63.765 63.200 0.006 0.000 0.782 11 S HN 0.145 nan 8.310 nan 0.000 0.520 12 R N -0.213 120.289 120.500 0.003 0.000 2.817 12 R HA 0.600 4.939 4.340 -0.000 0.000 0.268 12 R C 0.986 177.292 176.300 0.010 0.000 1.027 12 R CA -0.158 55.949 56.100 0.011 0.000 0.928 12 R CB 0.168 30.478 30.300 0.017 0.000 1.228 12 R HN 0.301 nan 8.270 nan 0.000 0.469 13 G N 1.153 109.969 108.800 0.027 0.000 2.652 13 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.318 13 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.318 13 G C 1.082 175.996 174.900 0.024 0.000 1.295 13 G CA 0.735 45.857 45.100 0.036 0.000 0.999 13 G HN 0.562 nan 8.290 nan 0.000 0.548 14 I N 1.596 122.177 120.570 0.018 0.000 2.226 14 I HA -0.073 4.096 4.170 -0.000 0.000 0.245 14 I C 3.142 179.258 176.117 -0.002 0.000 1.100 14 I CA 1.814 63.120 61.300 0.010 0.000 1.374 14 I CB -0.842 37.161 38.000 0.004 0.000 1.057 14 I HN 0.613 nan 8.210 nan 0.000 0.413 15 G N 0.597 109.386 108.800 -0.018 0.000 2.440 15 G HA2 -0.280 3.679 3.960 -0.000 0.000 0.218 15 G HA3 -0.280 3.679 3.960 -0.000 0.000 0.218 15 G C 1.810 176.709 174.900 -0.001 0.000 1.154 15 G CA 0.621 45.712 45.100 -0.016 0.000 0.767 15 G HN 0.270 nan 8.290 nan 0.000 0.552 16 R N 0.571 121.072 120.500 0.001 0.000 2.081 16 R HA 0.014 4.353 4.340 -0.000 0.000 0.235 16 R C 2.862 179.168 176.300 0.009 0.000 1.131 16 R CA 1.427 57.531 56.100 0.008 0.000 0.960 16 R CB -0.395 29.911 30.300 0.010 0.000 0.856 16 R HN 0.293 nan 8.270 nan 0.000 0.436 17 A N 1.059 123.885 122.820 0.010 0.000 1.933 17 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 17 A C 2.145 179.730 177.584 0.002 0.000 1.175 17 A CA 1.259 53.301 52.037 0.009 0.000 0.628 17 A CB -0.415 18.594 19.000 0.016 0.000 0.814 17 A HN 0.346 nan 8.150 nan 0.000 0.444 18 I N -0.382 120.189 120.570 0.003 0.000 2.202 18 I HA -0.251 3.918 4.170 -0.000 0.000 0.242 18 I C 2.992 179.107 176.117 -0.002 0.000 1.091 18 I CA 0.966 62.266 61.300 -0.001 0.000 1.368 18 I CB -0.396 37.608 38.000 0.007 0.000 1.058 18 I HN 0.355 nan 8.210 nan 0.000 0.410 19 A N 0.509 123.335 122.820 0.009 0.000 1.908 19 A HA -0.257 4.063 4.320 -0.000 0.000 0.218 19 A C 2.219 179.806 177.584 0.004 0.000 1.181 19 A CA 1.859 53.907 52.037 0.017 0.000 0.627 19 A CB -0.645 18.368 19.000 0.021 0.000 0.818 19 A HN 0.441 nan 8.150 nan 0.000 0.445 20 E N -0.517 119.682 120.200 -0.001 0.000 2.058 20 E HA -0.150 4.200 4.350 -0.000 0.000 0.194 20 E C 2.343 178.927 176.600 -0.025 0.000 0.997 20 E CA 1.032 57.428 56.400 -0.007 0.000 0.801 20 E CB -0.281 29.417 29.700 -0.002 0.000 0.746 20 E HN 0.629 nan 8.360 nan 0.000 0.450 21 A N 0.962 123.761 122.820 -0.036 0.000 1.933 21 A HA -0.143 4.176 4.320 -0.000 0.000 0.218 21 A C 2.157 179.665 177.584 -0.127 0.000 1.175 21 A CA 0.981 52.980 52.037 -0.064 0.000 0.628 21 A CB -0.516 18.451 19.000 -0.055 0.000 0.814 21 A HN 0.132 nan 8.150 nan 0.000 0.444 22 L N -0.691 120.453 121.223 -0.133 0.000 2.093 22 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 22 L C 2.464 179.236 176.870 -0.163 0.000 1.085 22 L CA 0.828 55.514 54.840 -0.256 0.000 0.755 22 L CB -0.604 41.395 42.059 -0.100 0.000 0.904 22 L HN 0.224 nan 8.230 nan 0.000 0.435 23 V N 0.408 120.295 119.914 -0.044 0.000 2.407 23 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 23 V C 2.744 178.824 176.094 -0.023 0.000 1.055 23 V CA 1.763 64.064 62.300 0.002 0.000 1.049 23 V CB -0.783 31.047 31.823 0.012 0.000 0.662 23 V HN 0.479 nan 8.190 nan 0.000 0.455 24 A N -0.433 122.356 122.820 -0.051 0.000 2.067 24 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 24 A C 2.271 179.816 177.584 -0.064 0.000 1.158 24 A CA 1.214 53.223 52.037 -0.047 0.000 0.661 24 A CB -0.421 18.552 19.000 -0.046 0.000 0.801 24 A HN 0.500 nan 8.150 nan 0.000 0.452 25 R N -1.490 118.930 120.500 -0.133 0.000 2.310 25 R HA 0.155 4.495 4.340 -0.000 0.000 0.202 25 R C 1.203 177.499 176.300 -0.007 0.000 0.933 25 R CA 0.585 56.593 56.100 -0.154 0.000 1.054 25 R CB -0.036 29.998 30.300 -0.443 0.000 0.985 25 R HN 0.684 nan 8.270 nan 0.000 0.489 26 G N 0.158 108.982 108.800 0.040 0.000 2.157 26 G HA2 -0.262 3.697 3.960 -0.000 0.000 0.239 26 G HA3 -0.262 3.697 3.960 -0.000 0.000 0.239 26 G C -0.223 174.816 174.900 0.232 0.000 0.982 26 G CA -0.320 44.847 45.100 0.112 0.000 0.650 26 G HN 0.164 nan 8.290 nan 0.000 0.527 27 Y N 0.435 120.727 120.300 -0.013 0.000 2.326 27 Y HA 0.528 5.077 4.550 -0.001 0.000 0.333 27 Y C 1.182 177.086 175.900 0.006 0.000 1.240 27 Y CA -1.363 56.734 58.100 -0.005 0.000 1.365 27 Y CB 0.557 39.029 38.460 0.020 0.000 1.289 27 Y HN 0.241 nan 8.280 nan 0.000 0.548 28 R N 2.061 122.648 120.500 0.145 0.000 2.221 28 R HA 0.566 4.905 4.340 -0.000 0.000 0.327 28 R C -1.697 174.666 176.300 0.106 0.000 1.033 28 R CA -0.274 55.880 56.100 0.089 0.000 0.887 28 R CB 0.269 30.596 30.300 0.044 0.000 1.057 28 R HN 0.498 nan 8.270 nan 0.000 0.455 29 V N 3.197 123.166 119.914 0.092 0.000 2.628 29 V HA 0.695 4.814 4.120 -0.000 0.000 0.306 29 V C -0.338 175.788 176.094 0.054 0.000 1.045 29 V CA -0.896 61.457 62.300 0.088 0.000 0.905 29 V CB 1.734 33.610 31.823 0.089 0.000 0.997 29 V HN 0.918 nan 8.190 nan 0.000 0.436 30 A N 5.239 128.089 122.820 0.050 0.000 2.343 30 A HA 0.923 5.243 4.320 -0.000 0.000 0.316 30 A C -0.675 176.930 177.584 0.035 0.000 1.104 30 A CA -0.586 51.471 52.037 0.033 0.000 0.768 30 A CB 1.051 20.065 19.000 0.023 0.000 1.213 30 A HN 0.993 nan 8.150 nan 0.000 0.456 31 I N -0.241 120.345 120.570 0.027 0.000 2.493 31 I HA 0.875 5.044 4.170 -0.000 0.000 0.298 31 I C -0.043 176.087 176.117 0.021 0.000 0.998 31 I CA -0.887 60.428 61.300 0.026 0.000 1.137 31 I CB 2.200 40.212 38.000 0.021 0.000 1.310 31 I HN 0.592 nan 8.210 nan 0.000 0.445 32 A N 4.541 127.375 122.820 0.023 0.000 2.330 32 A HA 0.894 5.214 4.320 -0.000 0.000 0.313 32 A C -0.253 177.342 177.584 0.017 0.000 1.124 32 A CA -0.061 51.989 52.037 0.022 0.000 0.774 32 A CB 1.058 20.075 19.000 0.028 0.000 1.198 32 A HN 1.104 nan 8.150 nan 0.000 0.465 33 S N 1.843 117.551 115.700 0.014 0.000 2.655 33 S HA 0.456 4.926 4.470 -0.000 0.000 0.266 33 S C 0.462 175.069 174.600 0.012 0.000 1.149 33 S CA -0.762 57.443 58.200 0.009 0.000 0.818 33 S CB 0.652 63.854 63.200 0.004 0.000 1.130 33 S HN 0.624 nan 8.310 nan 0.000 0.476 34 R N 0.723 121.230 120.500 0.012 0.000 2.075 34 R HA 0.082 4.421 4.340 -0.000 0.000 0.232 34 R C -0.142 176.165 176.300 0.013 0.000 1.126 34 R CA 1.616 57.725 56.100 0.014 0.000 0.963 34 R CB -0.537 29.773 30.300 0.016 0.000 0.858 34 R HN 0.713 nan 8.270 nan 0.000 0.435 35 N N 0.365 119.072 118.700 0.012 0.000 2.765 35 N HA 0.109 4.849 4.740 -0.000 0.000 0.277 35 N C -2.267 173.249 175.510 0.010 0.000 1.750 35 N CA -0.779 52.277 53.050 0.011 0.000 0.827 35 N CB 1.617 40.111 38.487 0.011 0.000 1.200 35 N HN 0.050 nan 8.380 nan 0.000 0.494 36 P HA 0.027 nan 4.420 nan 0.000 0.245 36 P C 0.422 177.728 177.300 0.010 0.000 1.206 36 P CA 0.619 63.725 63.100 0.010 0.000 0.781 36 P CB 0.643 32.350 31.700 0.011 0.000 0.994 37 E N 0.975 121.180 120.200 0.009 0.000 2.048 37 E HA -0.226 4.124 4.350 -0.000 0.000 0.202 37 E C 2.114 178.719 176.600 0.008 0.000 1.021 37 E CA 1.350 57.755 56.400 0.008 0.000 0.825 37 E CB -0.827 28.877 29.700 0.007 0.000 0.756 37 E HN 0.269 nan 8.360 nan 0.000 0.454 38 E N 0.252 120.457 120.200 0.008 0.000 2.051 38 E HA -0.161 4.189 4.350 -0.000 0.000 0.192 38 E C 2.008 178.613 176.600 0.009 0.000 0.991 38 E CA 1.314 57.719 56.400 0.008 0.000 0.799 38 E CB -0.209 29.496 29.700 0.008 0.000 0.748 38 E HN 0.210 nan 8.360 nan 0.000 0.449 39 A N 1.208 124.034 122.820 0.010 0.000 1.933 39 A HA -0.067 4.253 4.320 -0.000 0.000 0.218 39 A C 2.440 180.030 177.584 0.011 0.000 1.175 39 A CA 2.164 54.207 52.037 0.010 0.000 0.628 39 A CB -0.689 18.317 19.000 0.011 0.000 0.814 39 A HN 0.355 nan 8.150 nan 0.000 0.444 40 A N -0.804 122.023 122.820 0.011 0.000 1.902 40 A HA -0.204 4.115 4.320 -0.000 0.000 0.217 40 A C 2.163 179.754 177.584 0.011 0.000 1.181 40 A CA 2.154 54.199 52.037 0.012 0.000 0.623 40 A CB -0.526 18.481 19.000 0.012 0.000 0.818 40 A HN 0.551 nan 8.150 nan 0.000 0.443 41 Q N 0.070 119.875 119.800 0.009 0.000 2.084 41 Q HA -0.122 4.218 4.340 -0.000 0.000 0.202 41 Q C 2.242 178.247 176.000 0.008 0.000 0.978 41 Q CA 2.273 58.081 55.803 0.008 0.000 0.844 41 Q CB -0.557 28.185 28.738 0.007 0.000 0.898 41 Q HN 0.550 nan 8.270 nan 0.000 0.426 42 S N -1.062 114.643 115.700 0.008 0.000 2.368 42 S HA -0.040 4.429 4.470 -0.000 0.000 0.224 42 S C 1.783 176.388 174.600 0.009 0.000 1.029 42 S CA 1.042 59.247 58.200 0.008 0.000 0.988 42 S CB -0.231 62.974 63.200 0.008 0.000 0.838 42 S HN 0.496 nan 8.310 nan 0.000 0.462 43 L N 0.369 121.598 121.223 0.010 0.000 2.156 43 L HA 0.169 4.508 4.340 -0.000 0.000 0.208 43 L C 1.653 178.531 176.870 0.013 0.000 1.095 43 L CA 0.728 55.575 54.840 0.011 0.000 0.770 43 L CB -0.495 41.572 42.059 0.013 0.000 0.914 43 L HN 0.602 nan 8.230 nan 0.000 0.439 44 G N -0.124 108.684 108.800 0.013 0.000 2.203 44 G HA2 -0.074 3.885 3.960 -0.000 0.000 0.231 44 G HA3 -0.074 3.885 3.960 -0.000 0.000 0.231 44 G C -0.061 174.850 174.900 0.019 0.000 1.058 44 G CA -0.006 45.102 45.100 0.014 0.000 0.781 44 G HN 0.558 nan 8.290 nan 0.000 0.496 45 A N -1.054 121.777 122.820 0.019 0.000 2.430 45 A HA 0.929 5.248 4.320 -0.000 0.000 0.300 45 A C 0.030 177.625 177.584 0.018 0.000 1.124 45 A CA -0.406 51.645 52.037 0.023 0.000 0.766 45 A CB 1.897 20.913 19.000 0.026 0.000 1.328 45 A HN 1.245 nan 8.150 nan 0.000 0.424 46 V N 2.956 122.882 119.914 0.019 0.000 2.461 46 V HA 0.364 4.484 4.120 -0.000 0.000 0.275 46 V C -2.041 174.061 176.094 0.013 0.000 1.047 46 V CA -1.115 61.193 62.300 0.013 0.000 0.955 46 V CB 1.114 32.943 31.823 0.010 0.000 0.988 46 V HN 0.780 nan 8.190 nan 0.000 0.471 47 P HA 0.369 nan 4.420 nan 0.000 0.285 47 P C -1.056 176.249 177.300 0.008 0.000 1.259 47 P CA -0.298 62.808 63.100 0.010 0.000 0.794 47 P CB 1.246 32.952 31.700 0.009 0.000 0.940 48 L N 5.242 126.471 121.223 0.010 0.000 2.462 48 L HA 0.343 4.683 4.340 -0.000 0.000 0.255 48 L C -2.463 174.413 176.870 0.011 0.000 1.076 48 L CA -2.343 52.502 54.840 0.009 0.000 0.920 48 L CB 1.863 43.927 42.059 0.009 0.000 1.214 48 L HN 0.094 nan 8.230 nan 0.000 0.472 49 P HA 0.113 nan 4.420 nan 0.000 0.264 49 P C -0.267 177.041 177.300 0.013 0.000 1.193 49 P CA 0.458 63.565 63.100 0.011 0.000 0.763 49 P CB 1.039 32.745 31.700 0.009 0.000 0.810 50 T N 1.456 116.019 114.554 0.016 0.000 2.893 50 T HA 0.272 4.621 4.350 -0.000 0.000 0.337 50 T C -2.214 172.501 174.700 0.024 0.000 1.587 50 T CA -0.637 61.475 62.100 0.020 0.000 1.066 50 T CB 0.923 69.804 68.868 0.021 0.000 1.414 50 T HN 0.215 nan 8.240 nan 0.000 0.488 51 D N 3.730 124.148 120.400 0.030 0.000 2.472 51 D HA 0.310 4.950 4.640 -0.000 0.000 0.234 51 D C 1.160 177.493 176.300 0.056 0.000 1.088 51 D CA -0.537 53.485 54.000 0.037 0.000 0.882 51 D CB 0.507 41.327 40.800 0.034 0.000 1.037 51 D HN 0.536 nan 8.370 nan 0.000 0.520 52 L N 2.507 123.765 121.223 0.058 0.000 2.633 52 L HA 0.008 4.347 4.340 -0.000 0.000 0.235 52 L C 1.690 178.651 176.870 0.151 0.000 1.163 52 L CA 0.655 55.542 54.840 0.078 0.000 0.859 52 L CB 0.065 42.158 42.059 0.057 0.000 0.973 52 L HN 0.410 nan 8.230 nan 0.000 0.451 53 E N -0.361 119.927 120.200 0.146 0.000 2.442 53 E HA -0.062 4.288 4.350 -0.000 0.000 0.195 53 E C 1.325 178.021 176.600 0.159 0.000 1.030 53 E CA 0.418 56.945 56.400 0.212 0.000 0.869 53 E CB 0.414 30.186 29.700 0.119 0.000 0.857 53 E HN 0.500 nan 8.360 nan 0.000 0.505 54 K N -0.080 120.388 120.400 0.113 0.000 2.556 54 K HA 0.084 4.404 4.320 -0.000 0.000 0.201 54 K C -0.132 176.505 176.600 0.060 0.000 1.423 54 K CA -0.144 56.171 56.287 0.046 0.000 1.010 54 K CB 0.739 33.251 32.500 0.020 0.000 1.409 54 K HN -0.077 nan 8.250 nan 0.000 0.538 55 D N 2.699 123.142 120.400 0.072 0.000 2.345 55 D HA -0.008 4.632 4.640 -0.000 0.000 0.247 55 D C -0.360 175.984 176.300 0.073 0.000 1.108 55 D CA 0.084 54.118 54.000 0.057 0.000 0.894 55 D CB 0.803 41.628 40.800 0.041 0.000 1.203 55 D HN 0.004 nan 8.370 nan 0.000 0.430 56 D N 2.095 122.527 120.400 0.054 0.000 2.451 56 D HA -0.009 4.630 4.640 -0.000 0.000 0.254 56 D C -1.620 174.699 176.300 0.031 0.000 1.204 56 D CA -1.326 52.705 54.000 0.053 0.000 0.896 56 D CB 0.992 41.812 40.800 0.033 0.000 1.136 56 D HN 0.014 nan 8.370 nan 0.000 0.499 57 P HA -0.153 nan 4.420 nan 0.000 0.218 57 P C 0.996 178.280 177.300 -0.027 0.000 1.148 57 P CA 1.363 64.449 63.100 -0.024 0.000 0.822 57 P CB 0.222 31.879 31.700 -0.072 0.000 0.784 58 K N -0.881 119.505 120.400 -0.022 0.000 2.103 58 K HA -0.089 4.231 4.320 -0.000 0.000 0.207 58 K C 2.319 178.917 176.600 -0.004 0.000 1.048 58 K CA 1.599 57.873 56.287 -0.021 0.000 0.930 58 K CB -1.012 31.477 32.500 -0.018 0.000 0.716 58 K HN 0.186 nan 8.250 nan 0.000 0.444 59 G N 1.440 110.241 108.800 0.001 0.000 2.408 59 G HA2 -0.231 3.728 3.960 -0.000 0.000 0.217 59 G HA3 -0.231 3.728 3.960 -0.000 0.000 0.217 59 G C 1.426 176.327 174.900 0.001 0.000 1.150 59 G CA 0.411 45.513 45.100 0.003 0.000 0.776 59 G HN 0.152 nan 8.290 nan 0.000 0.542 60 L N 0.850 122.074 121.223 0.001 0.000 2.056 60 L HA 0.038 4.378 4.340 -0.000 0.000 0.207 60 L C 2.862 179.731 176.870 -0.001 0.000 1.078 60 L CA 1.374 56.214 54.840 0.000 0.000 0.749 60 L CB -0.523 41.536 42.059 0.001 0.000 0.901 60 L HN 0.069 nan 8.230 nan 0.000 0.433 61 V N 0.006 119.921 119.914 0.002 0.000 2.343 61 V HA -0.306 3.813 4.120 -0.000 0.000 0.247 61 V C 2.660 178.761 176.094 0.013 0.000 1.051 61 V CA 2.086 64.398 62.300 0.019 0.000 1.036 61 V CB -0.723 31.122 31.823 0.038 0.000 0.654 61 V HN 0.543 nan 8.190 nan 0.000 0.451 62 K N 0.117 120.524 120.400 0.012 0.000 2.057 62 K HA -0.199 4.121 4.320 -0.000 0.000 0.207 62 K C 2.374 178.948 176.600 -0.044 0.000 1.049 62 K CA 1.559 57.837 56.287 -0.015 0.000 0.931 62 K CB -0.117 32.382 32.500 -0.002 0.000 0.714 62 K HN 0.347 nan 8.250 nan 0.000 0.440 63 R N -0.128 120.356 120.500 -0.026 0.000 2.096 63 R HA -0.072 4.267 4.340 -0.000 0.000 0.235 63 R C 2.358 178.636 176.300 -0.036 0.000 1.127 63 R CA 1.181 57.264 56.100 -0.027 0.000 0.968 63 R CB -0.268 30.024 30.300 -0.014 0.000 0.861 63 R HN 0.250 nan 8.270 nan 0.000 0.440 64 A N 1.132 123.931 122.820 -0.035 0.000 1.898 64 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 64 A C 2.064 179.604 177.584 -0.074 0.000 1.181 64 A CA 0.947 52.962 52.037 -0.037 0.000 0.620 64 A CB -0.456 18.533 19.000 -0.018 0.000 0.819 64 A HN 0.238 nan 8.150 nan 0.000 0.442 65 L N 0.045 121.192 121.223 -0.127 0.000 2.012 65 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 65 L C 2.295 179.073 176.870 -0.155 0.000 1.073 65 L CA 2.857 57.566 54.840 -0.218 0.000 0.748 65 L CB -0.580 41.231 42.059 -0.413 0.000 0.891 65 L HN 0.525 nan 8.230 nan 0.000 0.431 66 E N -0.357 119.774 120.200 -0.115 0.000 2.072 66 E HA -0.153 4.196 4.350 -0.000 0.000 0.191 66 E C 2.071 178.636 176.600 -0.059 0.000 0.985 66 E CA 1.459 57.810 56.400 -0.081 0.000 0.801 66 E CB -0.337 29.326 29.700 -0.061 0.000 0.750 66 E HN 0.541 nan 8.360 nan 0.000 0.452 67 A N 0.125 122.916 122.820 -0.048 0.000 1.930 67 A HA -0.048 4.271 4.320 -0.000 0.000 0.217 67 A C 2.120 179.686 177.584 -0.029 0.000 1.175 67 A CA 1.284 53.303 52.037 -0.031 0.000 0.627 67 A CB -0.390 18.597 19.000 -0.021 0.000 0.815 67 A HN 0.344 nan 8.150 nan 0.000 0.443 68 L N -1.905 119.294 121.223 -0.039 0.000 2.513 68 L HA 0.263 4.603 4.340 -0.000 0.000 0.222 68 L C 1.529 178.374 176.870 -0.041 0.000 1.096 68 L CA 0.499 55.321 54.840 -0.030 0.000 0.857 68 L CB -0.054 41.991 42.059 -0.023 0.000 1.026 68 L HN 0.537 nan 8.230 nan 0.000 0.469 69 G N 0.461 109.222 108.800 -0.066 0.000 2.182 69 G HA2 0.005 3.964 3.960 -0.000 0.000 0.248 69 G HA3 0.005 3.964 3.960 -0.000 0.000 0.248 69 G C 0.380 175.225 174.900 -0.093 0.000 1.042 69 G CA 0.051 45.109 45.100 -0.070 0.000 0.775 69 G HN 0.788 nan 8.290 nan 0.000 0.501 70 G N -1.898 106.815 108.800 -0.144 0.000 2.368 70 G HA2 0.566 4.526 3.960 -0.000 0.000 0.302 70 G HA3 0.566 4.526 3.960 -0.000 0.000 0.302 70 G C -1.716 173.031 174.900 -0.255 0.000 1.329 70 G CA -0.039 44.924 45.100 -0.227 0.000 0.935 70 G HN 1.692 nan 8.290 nan 0.000 0.590 71 L N 0.193 121.185 121.223 -0.385 0.000 2.661 71 L HA 0.658 4.998 4.340 -0.000 0.000 0.263 71 L C 0.208 176.903 176.870 -0.292 0.000 0.956 71 L CA -0.542 54.159 54.840 -0.231 0.000 0.918 71 L CB 1.361 43.362 42.059 -0.097 0.000 1.280 71 L HN 0.812 nan 8.230 nan 0.000 0.416 72 H N 3.215 122.323 119.070 0.063 0.000 2.927 72 H HA 0.445 5.001 4.556 -0.000 0.000 0.255 72 H C -0.381 175.042 175.328 0.159 0.000 0.974 72 H CA 0.358 56.502 56.048 0.159 0.000 1.199 72 H CB 1.467 31.363 29.762 0.225 0.000 1.447 72 H HN 0.252 nan 8.280 nan 0.000 0.467 73 V N 2.437 122.493 119.914 0.236 0.000 2.656 73 V HA 0.271 4.391 4.120 -0.000 0.000 0.307 73 V C -0.897 175.255 176.094 0.098 0.000 1.051 73 V CA -0.853 61.552 62.300 0.175 0.000 0.893 73 V CB 2.844 34.829 31.823 0.271 0.000 0.999 73 V HN 0.034 nan 8.190 nan 0.000 0.426 74 L N 5.896 127.144 121.223 0.042 0.000 2.376 74 L HA 0.826 5.166 4.340 -0.000 0.000 0.275 74 L C -1.054 175.821 176.870 0.009 0.000 0.987 74 L CA -0.119 54.735 54.840 0.024 0.000 0.828 74 L CB 1.962 44.016 42.059 -0.007 0.000 1.249 74 L HN 0.436 nan 8.230 nan 0.000 0.409 75 V N 4.382 124.329 119.914 0.055 0.000 2.483 75 V HA 0.349 4.469 4.120 -0.000 0.000 0.297 75 V C -1.091 175.086 176.094 0.137 0.000 1.027 75 V CA -0.579 61.760 62.300 0.066 0.000 0.855 75 V CB 1.344 33.199 31.823 0.054 0.000 0.995 75 V HN 0.805 nan 8.190 nan 0.000 0.424 76 H N 4.292 123.400 119.070 0.063 0.000 2.700 76 H HA 0.662 5.218 4.556 -0.000 0.000 0.269 76 H C 0.436 175.776 175.328 0.020 0.000 1.222 76 H CA -0.052 56.034 56.048 0.062 0.000 1.254 76 H CB 1.302 31.152 29.762 0.147 0.000 1.413 76 H HN 0.678 nan 8.280 nan 0.000 0.507 77 A N 3.876 126.580 122.820 -0.192 0.000 2.390 77 A HA 0.513 4.832 4.320 -0.000 0.000 0.232 77 A C 1.147 178.517 177.584 -0.357 0.000 1.233 77 A CA 0.226 52.112 52.037 -0.252 0.000 0.907 77 A CB -0.169 18.762 19.000 -0.114 0.000 0.967 77 A HN 0.754 nan 8.150 nan 0.000 0.512 78 A N 0.606 123.177 122.820 -0.416 0.000 2.566 78 A HA 0.476 4.796 4.320 -0.000 0.000 0.245 78 A C 0.576 177.882 177.584 -0.465 0.000 1.056 78 A CA 0.777 52.620 52.037 -0.323 0.000 0.757 78 A CB -0.358 18.547 19.000 -0.159 0.000 0.979 78 A HN 1.424 nan 8.150 nan 0.000 0.508 79 A N 2.103 124.692 122.820 -0.384 0.000 2.374 79 A HA 0.827 5.147 4.320 -0.000 0.000 0.317 79 A C -0.447 176.999 177.584 -0.230 0.000 1.094 79 A CA -0.373 51.373 52.037 -0.485 0.000 0.765 79 A CB 1.701 20.175 19.000 -0.876 0.000 1.268 79 A HN 2.159 nan 8.150 nan 0.000 0.438 80 V N 1.466 121.386 119.914 0.010 0.000 3.225 80 V HA 0.759 4.879 4.120 -0.000 0.000 0.293 80 V C -2.009 174.414 176.094 0.548 0.000 1.405 80 V CA -0.575 61.888 62.300 0.270 0.000 1.038 80 V CB 2.544 34.450 31.823 0.138 0.000 1.123 80 V HN 1.191 nan 8.190 nan 0.000 0.447 81 N N 1.560 120.499 118.700 0.398 0.000 3.043 81 N HA 0.593 5.333 4.740 -0.000 0.000 0.243 81 N C -2.069 173.518 175.510 0.128 0.000 1.347 81 N CA -0.148 53.067 53.050 0.275 0.000 0.896 81 N CB 2.373 40.942 38.487 0.137 0.000 1.501 81 N HN 0.482 nan 8.380 nan 0.000 0.504 82 V N 2.919 122.886 119.914 0.089 0.000 2.398 82 V HA 0.439 4.559 4.120 -0.000 0.000 0.282 82 V C 0.012 176.129 176.094 0.037 0.000 1.014 82 V CA -0.593 61.745 62.300 0.063 0.000 0.838 82 V CB 1.061 32.935 31.823 0.086 0.000 1.018 82 V HN 0.488 nan 8.190 nan 0.000 0.432 83 R N 4.055 124.552 120.500 -0.005 0.000 3.268 83 R HA 0.401 4.740 4.340 -0.000 0.000 0.217 83 R C -0.376 175.931 176.300 0.012 0.000 1.568 83 R CA -0.136 55.952 56.100 -0.020 0.000 1.322 83 R CB 0.277 30.534 30.300 -0.071 0.000 1.280 83 R HN 0.549 nan 8.270 nan 0.000 0.667 84 K N 1.675 122.101 120.400 0.043 0.000 2.422 84 K HA 0.405 4.725 4.320 -0.000 0.000 0.251 84 K C -2.676 173.965 176.600 0.069 0.000 0.933 84 K CA -2.218 54.101 56.287 0.052 0.000 0.798 84 K CB 2.407 34.944 32.500 0.062 0.000 1.238 84 K HN 0.025 nan 8.250 nan 0.000 0.428 85 P HA -0.031 nan 4.420 nan 0.000 0.270 85 P C 0.116 177.461 177.300 0.075 0.000 1.223 85 P CA 0.090 63.227 63.100 0.062 0.000 0.785 85 P CB 0.659 32.387 31.700 0.045 0.000 0.923 86 A N 2.202 125.069 122.820 0.078 0.000 1.917 86 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 86 A C 1.924 179.531 177.584 0.039 0.000 1.182 86 A CA 1.748 53.828 52.037 0.071 0.000 0.633 86 A CB -1.589 17.441 19.000 0.050 0.000 0.819 86 A HN 0.554 nan 8.150 nan 0.000 0.448 87 L N -1.184 120.056 121.223 0.028 0.000 2.376 87 L HA -0.088 4.252 4.340 -0.000 0.000 0.219 87 L C 2.451 179.336 176.870 0.025 0.000 1.133 87 L CA 1.378 56.228 54.840 0.016 0.000 0.816 87 L CB -0.222 41.844 42.059 0.011 0.000 0.933 87 L HN 0.623 nan 8.230 nan 0.000 0.449 88 E N 0.101 120.324 120.200 0.038 0.000 2.251 88 E HA -0.034 4.315 4.350 -0.000 0.000 0.194 88 E C 0.808 177.443 176.600 0.058 0.000 0.964 88 E CA -0.298 56.127 56.400 0.042 0.000 0.868 88 E CB 0.465 30.189 29.700 0.041 0.000 0.828 88 E HN 0.137 nan 8.360 nan 0.000 0.481 89 L N 2.488 123.758 121.223 0.078 0.000 2.499 89 L HA 0.029 4.369 4.340 -0.000 0.000 0.273 89 L C 0.071 177.011 176.870 0.115 0.000 1.195 89 L CA 0.225 55.133 54.840 0.114 0.000 0.882 89 L CB 0.975 43.134 42.059 0.168 0.000 1.133 89 L HN 0.079 nan 8.230 nan 0.000 0.483 90 S N 3.722 119.498 115.700 0.128 0.000 2.652 90 S HA 0.150 4.619 4.470 -0.000 0.000 0.270 90 S C 0.862 175.591 174.600 0.215 0.000 1.243 90 S CA -0.344 57.938 58.200 0.137 0.000 0.999 90 S CB 0.470 63.736 63.200 0.111 0.000 0.973 90 S HN 0.635 nan 8.310 nan 0.000 0.544 91 Y N 0.851 121.195 120.300 0.073 0.000 2.274 91 Y HA -0.073 4.477 4.550 -0.000 0.000 0.290 91 Y C 2.372 178.385 175.900 0.189 0.000 1.145 91 Y CA 2.043 60.208 58.100 0.107 0.000 1.203 91 Y CB -0.449 38.033 38.460 0.037 0.000 0.984 91 Y HN 0.985 nan 8.280 nan 0.000 0.533 92 E N 0.026 120.265 120.200 0.066 0.000 2.077 92 E HA -0.233 4.117 4.350 -0.000 0.000 0.193 92 E C 1.895 178.499 176.600 0.007 0.000 0.989 92 E CA 1.641 58.028 56.400 -0.023 0.000 0.800 92 E CB -0.086 29.632 29.700 0.030 0.000 0.746 92 E HN 0.670 nan 8.360 nan 0.000 0.452 93 E N 0.187 120.437 120.200 0.083 0.000 2.072 93 E HA -0.179 4.170 4.350 -0.000 0.000 0.191 93 E C 1.815 178.498 176.600 0.137 0.000 0.985 93 E CA 0.910 57.372 56.400 0.103 0.000 0.801 93 E CB -0.418 29.354 29.700 0.120 0.000 0.750 93 E HN 0.512 nan 8.360 nan 0.000 0.452 94 W N 2.166 123.456 121.300 -0.016 0.000 2.333 94 W HA -0.199 4.461 4.660 -0.000 0.000 0.316 94 W C 1.647 178.132 176.519 -0.056 0.000 1.215 94 W CA 1.181 58.523 57.345 -0.005 0.000 1.278 94 W CB -0.135 29.352 29.460 0.046 0.000 1.154 94 W HN -0.040 nan 8.180 nan 0.000 0.486 95 R N 0.528 121.005 120.500 -0.038 0.000 2.120 95 R HA -0.147 4.193 4.340 -0.000 0.000 0.234 95 R C 2.340 178.602 176.300 -0.063 0.000 1.123 95 R CA 1.446 57.454 56.100 -0.153 0.000 0.975 95 R CB -0.998 29.129 30.300 -0.289 0.000 0.866 95 R HN 0.352 nan 8.270 nan 0.000 0.446 96 R N 0.556 121.043 120.500 -0.022 0.000 2.073 96 R HA -0.094 4.246 4.340 -0.000 0.000 0.234 96 R C 2.042 178.392 176.300 0.083 0.000 1.134 96 R CA 1.525 57.653 56.100 0.047 0.000 0.952 96 R CB -0.076 30.254 30.300 0.051 0.000 0.850 96 R HN -0.001 nan 8.270 nan 0.000 0.433 97 V N 1.205 121.139 119.914 0.033 0.000 2.307 97 V HA -0.220 3.900 4.120 -0.000 0.000 0.245 97 V C 2.424 178.528 176.094 0.016 0.000 1.045 97 V CA 1.208 63.556 62.300 0.080 0.000 1.024 97 V CB -0.404 31.429 31.823 0.016 0.000 0.651 97 V HN 0.337 nan 8.190 nan 0.000 0.449 98 L N -0.971 120.129 121.223 -0.206 0.000 2.083 98 L HA -0.185 4.155 4.340 -0.000 0.000 0.209 98 L C 2.408 179.234 176.870 -0.073 0.000 1.083 98 L CA 2.207 56.902 54.840 -0.243 0.000 0.752 98 L CB -1.217 40.574 42.059 -0.447 0.000 0.899 98 L HN 0.477 nan 8.230 nan 0.000 0.433 99 Y N 0.509 120.749 120.300 -0.101 0.000 2.089 99 Y HA -0.280 4.269 4.550 -0.000 0.000 0.282 99 Y C 2.536 178.422 175.900 -0.022 0.000 1.139 99 Y CA 1.663 59.732 58.100 -0.051 0.000 1.123 99 Y CB -0.367 38.068 38.460 -0.042 0.000 0.980 99 Y HN 0.058 nan 8.280 nan 0.000 0.493 100 L N -0.255 120.916 121.223 -0.087 0.000 2.056 100 L HA -0.171 4.169 4.340 -0.000 0.000 0.207 100 L C 2.093 178.865 176.870 -0.163 0.000 1.078 100 L CA 2.157 56.890 54.840 -0.179 0.000 0.749 100 L CB -0.917 41.085 42.059 -0.095 0.000 0.901 100 L HN 0.305 nan 8.230 nan 0.000 0.433 101 H N -2.261 116.758 119.070 -0.086 0.000 2.372 101 H HA -0.013 4.542 4.556 -0.000 0.000 0.301 101 H C 1.632 176.876 175.328 -0.140 0.000 1.065 101 H CA 1.816 57.799 56.048 -0.108 0.000 1.364 101 H CB 0.266 29.909 29.762 -0.199 0.000 1.406 101 H HN 0.304 nan 8.280 nan 0.000 0.521 102 L N -0.344 120.828 121.223 -0.085 0.000 2.453 102 L HA 0.082 4.422 4.340 -0.000 0.000 0.190 102 L C 1.363 178.127 176.870 -0.177 0.000 1.093 102 L CA 1.061 55.798 54.840 -0.171 0.000 0.834 102 L CB -0.162 41.791 42.059 -0.177 0.000 1.090 102 L HN 0.017 nan 8.230 nan 0.000 0.489 103 D N -0.226 120.067 120.400 -0.178 0.000 2.123 103 D HA -0.167 4.472 4.640 -0.000 0.000 0.196 103 D C 2.247 178.420 176.300 -0.211 0.000 0.992 103 D CA 1.760 55.683 54.000 -0.129 0.000 0.833 103 D CB -0.232 40.522 40.800 -0.077 0.000 0.954 103 D HN 0.249 nan 8.370 nan 0.000 0.455 104 V N 1.435 121.064 119.914 -0.476 0.000 2.515 104 V HA -0.200 3.920 4.120 -0.000 0.000 0.250 104 V C 2.514 178.347 176.094 -0.434 0.000 1.058 104 V CA 1.532 63.543 62.300 -0.482 0.000 1.064 104 V CB -0.684 30.809 31.823 -0.548 0.000 0.675 104 V HN 0.171 nan 8.190 nan 0.000 0.461 105 A N -0.028 122.564 122.820 -0.379 0.000 1.877 105 A HA -0.248 4.071 4.320 -0.000 0.000 0.216 105 A C 2.105 179.648 177.584 -0.069 0.000 1.186 105 A CA 2.081 53.947 52.037 -0.286 0.000 0.620 105 A CB -0.713 18.017 19.000 -0.449 0.000 0.822 105 A HN 0.538 nan 8.150 nan 0.000 0.443 106 F N 0.741 120.568 119.950 -0.205 0.000 2.075 106 F HA -0.145 4.382 4.527 -0.000 0.000 0.297 106 F C 1.877 177.678 175.800 0.000 0.000 1.113 106 F CA 1.800 59.757 58.000 -0.073 0.000 1.218 106 F CB -0.496 38.443 39.000 -0.102 0.000 0.984 106 F HN 0.136 nan 8.300 nan 0.000 0.472 107 L N -0.191 120.852 121.223 -0.300 0.000 2.046 107 L HA -0.236 4.104 4.340 -0.000 0.000 0.208 107 L C 2.569 179.282 176.870 -0.261 0.000 1.077 107 L CA 1.223 55.843 54.840 -0.367 0.000 0.747 107 L CB -0.808 41.162 42.059 -0.149 0.000 0.896 107 L HN 0.251 nan 8.230 nan 0.000 0.432 108 L N -0.529 120.581 121.223 -0.187 0.000 2.027 108 L HA -0.178 4.161 4.340 -0.000 0.000 0.206 108 L C 2.891 179.724 176.870 -0.062 0.000 1.074 108 L CA 1.190 55.957 54.840 -0.122 0.000 0.745 108 L CB -0.705 41.269 42.059 -0.142 0.000 0.898 108 L HN 0.232 nan 8.230 nan 0.000 0.433 109 A N -0.573 122.268 122.820 0.035 0.000 1.902 109 A HA -0.283 4.037 4.320 -0.000 0.000 0.217 109 A C 2.264 179.906 177.584 0.096 0.000 1.181 109 A CA 1.824 53.959 52.037 0.165 0.000 0.623 109 A CB -0.623 18.646 19.000 0.448 0.000 0.818 109 A HN 0.499 nan 8.150 nan 0.000 0.443 110 Q N -0.536 119.244 119.800 -0.034 0.000 2.096 110 Q HA -0.157 4.183 4.340 -0.000 0.000 0.204 110 Q C 2.112 177.978 176.000 -0.222 0.000 0.982 110 Q CA 1.699 57.428 55.803 -0.125 0.000 0.850 110 Q CB -0.313 28.148 28.738 -0.462 0.000 0.901 110 Q HN 0.607 nan 8.270 nan 0.000 0.422 111 A N 0.214 122.907 122.820 -0.212 0.000 1.968 111 A HA 0.063 4.382 4.320 -0.000 0.000 0.217 111 A C 2.136 179.546 177.584 -0.289 0.000 1.169 111 A CA 1.267 53.179 52.037 -0.208 0.000 0.638 111 A CB -0.534 18.394 19.000 -0.121 0.000 0.812 111 A HN 0.520 nan 8.150 nan 0.000 0.446 112 A N -0.276 122.411 122.820 -0.223 0.000 1.975 112 A HA 0.360 4.680 4.320 -0.000 0.000 0.215 112 A C 2.401 179.761 177.584 -0.374 0.000 1.170 112 A CA 1.401 53.319 52.037 -0.198 0.000 0.656 112 A CB -0.812 18.144 19.000 -0.072 0.000 0.821 112 A HN 0.928 nan 8.150 nan 0.000 0.449 113 A N 0.870 123.379 122.820 -0.519 0.000 1.903 113 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 113 A C 0.196 177.420 177.584 -0.601 0.000 1.191 113 A CA 2.109 53.689 52.037 -0.762 0.000 0.638 113 A CB -1.756 16.326 19.000 -1.531 0.000 0.823 113 A HN 0.444 nan 8.150 nan 0.000 0.451 114 P HA -0.140 nan 4.420 nan 0.000 0.218 114 P C 0.736 177.850 177.300 -0.311 0.000 1.148 114 P CA 1.582 64.415 63.100 -0.445 0.000 0.822 114 P CB -0.234 31.193 31.700 -0.456 0.000 0.784 115 H N -2.088 116.869 119.070 -0.188 0.000 2.395 115 H HA 0.052 4.608 4.556 -0.000 0.000 0.299 115 H C 1.974 177.203 175.328 -0.165 0.000 1.070 115 H CA 0.901 56.848 56.048 -0.168 0.000 1.356 115 H CB -0.446 29.213 29.762 -0.172 0.000 1.401 115 H HN 0.073 nan 8.280 nan 0.000 0.524 116 M N 0.398 119.954 119.600 -0.074 0.000 2.132 116 M HA -0.072 4.408 4.480 -0.000 0.000 0.263 116 M C 2.758 179.041 176.300 -0.027 0.000 1.065 116 M CA 1.189 56.468 55.300 -0.035 0.000 1.122 116 M CB -0.031 32.522 32.600 -0.079 0.000 1.365 116 M HN 0.359 nan 8.290 nan 0.000 0.411 117 A N 0.347 123.094 122.820 -0.122 0.000 1.902 117 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 117 A C 1.965 179.529 177.584 -0.034 0.000 1.181 117 A CA 2.151 54.129 52.037 -0.098 0.000 0.623 117 A CB -0.705 18.190 19.000 -0.176 0.000 0.818 117 A HN 0.478 nan 8.150 nan 0.000 0.443 118 E N 0.533 120.713 120.200 -0.034 0.000 2.118 118 E HA -0.088 4.261 4.350 -0.000 0.000 0.195 118 E C 1.768 178.384 176.600 0.027 0.000 0.992 118 E CA 1.721 58.118 56.400 -0.006 0.000 0.804 118 E CB -0.461 29.238 29.700 -0.003 0.000 0.741 118 E HN 0.469 nan 8.360 nan 0.000 0.458 119 A N -0.539 122.314 122.820 0.056 0.000 2.119 119 A HA 0.301 4.620 4.320 -0.000 0.000 0.216 119 A C 1.928 179.610 177.584 0.164 0.000 1.152 119 A CA 0.998 53.115 52.037 0.133 0.000 0.708 119 A CB -0.729 18.420 19.000 0.248 0.000 0.805 119 A HN 0.614 nan 8.150 nan 0.000 0.460 120 G N -3.295 105.585 108.800 0.132 0.000 2.153 120 G HA2 -0.289 3.670 3.960 -0.000 0.000 0.252 120 G HA3 -0.289 3.670 3.960 -0.000 0.000 0.252 120 G C -0.211 174.837 174.900 0.248 0.000 0.994 120 G CA 0.555 45.738 45.100 0.138 0.000 0.698 120 G HN 1.145 nan 8.290 nan 0.000 0.521 121 W N -0.763 120.561 121.300 0.039 0.000 3.624 121 W HA 0.522 5.182 4.660 -0.000 0.000 0.312 121 W C -0.094 176.466 176.519 0.068 0.000 1.203 121 W CA 0.086 57.456 57.345 0.042 0.000 1.225 121 W CB 1.123 30.593 29.460 0.017 0.000 1.321 121 W HN 0.782 nan 8.180 nan 0.000 0.506 122 G N 4.080 112.715 108.800 -0.276 0.000 2.698 122 G HA2 0.745 4.705 3.960 -0.000 0.000 0.293 122 G HA3 0.745 4.705 3.960 -0.000 0.000 0.293 122 G C -2.002 172.593 174.900 -0.508 0.000 1.437 122 G CA -1.086 43.882 45.100 -0.220 0.000 0.852 122 G HN 0.242 nan 8.290 nan 0.000 0.499 123 R N 0.409 120.729 120.500 -0.300 0.000 2.514 123 R HA 0.542 4.882 4.340 -0.000 0.000 0.296 123 R C -1.344 174.877 176.300 -0.133 0.000 1.012 123 R CA -0.654 55.293 56.100 -0.255 0.000 0.897 123 R CB 1.882 32.050 30.300 -0.219 0.000 1.184 123 R HN 0.369 nan 8.270 nan 0.000 0.440 124 V N 4.359 124.169 119.914 -0.172 0.000 2.417 124 V HA 0.447 4.567 4.120 -0.000 0.000 0.291 124 V C -0.616 175.269 176.094 -0.349 0.000 1.024 124 V CA -0.872 61.269 62.300 -0.266 0.000 0.861 124 V CB 1.938 33.565 31.823 -0.328 0.000 0.985 124 V HN 0.484 nan 8.190 nan 0.000 0.436 125 L N 6.266 127.301 121.223 -0.313 0.000 2.372 125 L HA 0.677 5.017 4.340 -0.000 0.000 0.273 125 L C -0.989 175.791 176.870 -0.150 0.000 0.989 125 L CA 0.097 54.813 54.840 -0.207 0.000 0.841 125 L CB 0.947 42.969 42.059 -0.063 0.000 1.225 125 L HN 0.392 nan 8.230 nan 0.000 0.414 126 F N 4.898 124.866 119.950 0.029 0.000 2.378 126 F HA 0.536 5.062 4.527 -0.000 0.000 0.325 126 F C 0.340 176.138 175.800 -0.003 0.000 1.097 126 F CA -0.838 57.179 58.000 0.029 0.000 1.079 126 F CB 1.044 40.054 39.000 0.016 0.000 1.240 126 F HN 0.141 nan 8.300 nan 0.000 0.519 127 I N 1.889 122.571 120.570 0.187 0.000 2.355 127 I HA 0.358 4.527 4.170 -0.000 0.000 0.288 127 I C 0.583 176.704 176.117 0.007 0.000 0.999 127 I CA -0.265 61.072 61.300 0.061 0.000 1.163 127 I CB 0.425 38.427 38.000 0.003 0.000 1.316 127 I HN 0.641 nan 8.210 nan 0.000 0.454 128 G N 4.205 112.999 108.800 -0.009 0.000 2.882 128 G HA2 0.611 4.571 3.960 -0.000 0.000 0.164 128 G HA3 0.611 4.571 3.960 -0.000 0.000 0.164 128 G C -0.364 174.484 174.900 -0.088 0.000 1.429 128 G CA -0.153 44.897 45.100 -0.085 0.000 1.059 128 G HN 0.605 nan 8.290 nan 0.000 0.581 129 S N -3.216 112.432 115.700 -0.087 0.000 2.643 129 S HA 0.197 4.667 4.470 -0.000 0.000 0.266 129 S C 0.863 175.457 174.600 -0.010 0.000 1.130 129 S CA 0.360 58.523 58.200 -0.061 0.000 0.817 129 S CB 0.819 63.995 63.200 -0.040 0.000 1.107 129 S HN 1.426 nan 8.310 nan 0.000 0.471 130 V N 0.718 120.600 119.914 -0.053 0.000 2.913 130 V HA 0.101 4.221 4.120 -0.000 0.000 0.260 130 V C 1.999 178.176 176.094 0.138 0.000 1.098 130 V CA 2.165 64.522 62.300 0.095 0.000 1.121 130 V CB -1.837 29.956 31.823 -0.049 0.000 0.714 130 V HN 1.084 nan 8.190 nan 0.000 0.487 131 T N -3.769 110.805 114.554 0.033 0.000 3.215 131 T HA -0.010 4.340 4.350 -0.000 0.000 0.254 131 T C 1.401 176.044 174.700 -0.096 0.000 1.149 131 T CA 1.077 63.196 62.100 0.031 0.000 1.042 131 T CB -0.579 68.341 68.868 0.088 0.000 0.966 131 T HN 0.488 nan 8.240 nan 0.000 0.534 132 T N 0.941 115.367 114.554 -0.214 0.000 3.067 132 T HA 0.234 4.584 4.350 -0.000 0.000 0.261 132 T C 0.441 174.704 174.700 -0.729 0.000 1.110 132 T CA 0.565 62.348 62.100 -0.529 0.000 1.113 132 T CB -0.232 68.182 68.868 -0.757 0.000 0.917 132 T HN 0.541 nan 8.240 nan 0.000 0.499 133 F N 0.888 120.850 119.950 0.019 0.000 2.784 133 F HA 0.297 4.824 4.527 -0.000 0.000 0.323 133 F C 1.239 177.074 175.800 0.058 0.000 1.085 133 F CA -0.499 57.523 58.000 0.036 0.000 1.196 133 F CB 0.425 39.452 39.000 0.046 0.000 1.053 133 F HN 0.045 nan 8.300 nan 0.000 0.578 134 T N -3.180 111.497 114.554 0.205 0.000 2.696 134 T HA 0.726 5.076 4.350 -0.000 0.000 0.291 134 T C 0.273 175.050 174.700 0.129 0.000 1.095 134 T CA -0.241 61.967 62.100 0.181 0.000 1.026 134 T CB 1.642 70.661 68.868 0.253 0.000 1.390 134 T HN -0.132 nan 8.240 nan 0.000 0.513 135 A N -0.950 121.947 122.820 0.129 0.000 2.460 135 A HA 0.680 5.000 4.320 -0.000 0.000 0.258 135 A C 1.682 179.340 177.584 0.123 0.000 1.300 135 A CA 0.436 52.539 52.037 0.110 0.000 0.913 135 A CB -1.252 17.803 19.000 0.093 0.000 1.031 135 A HN 2.308 nan 8.150 nan 0.000 0.512 136 G N -1.878 107.015 108.800 0.155 0.000 2.176 136 G HA2 0.075 4.034 3.960 -0.000 0.000 0.253 136 G HA3 0.075 4.034 3.960 -0.000 0.000 0.253 136 G C 1.660 176.658 174.900 0.162 0.000 0.979 136 G CA 0.685 45.878 45.100 0.155 0.000 0.641 136 G HN 2.172 nan 8.290 nan 0.000 0.530 137 G N 0.737 109.635 108.800 0.164 0.000 2.629 137 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.313 137 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.313 137 G C -0.185 174.772 174.900 0.096 0.000 1.217 137 G CA 1.479 46.664 45.100 0.142 0.000 0.994 137 G HN 1.230 nan 8.290 nan 0.000 0.549 138 P HA 0.196 nan 4.420 nan 0.000 0.237 138 P C 0.513 177.843 177.300 0.050 0.000 1.178 138 P CA 0.933 64.067 63.100 0.057 0.000 0.766 138 P CB -0.059 31.669 31.700 0.047 0.000 0.876 139 V N 3.925 123.873 119.914 0.056 0.000 2.465 139 V HA 0.221 4.341 4.120 -0.000 0.000 0.279 139 V C -1.955 174.160 176.094 0.035 0.000 1.045 139 V CA -1.737 60.584 62.300 0.035 0.000 0.938 139 V CB 1.047 32.885 31.823 0.025 0.000 0.986 139 V HN 0.061 nan 8.190 nan 0.000 0.467 140 P HA 0.344 nan 4.420 nan 0.000 0.262 140 P C -0.363 176.956 177.300 0.032 0.000 1.620 140 P CA 0.089 63.211 63.100 0.036 0.000 1.089 140 P CB 0.020 31.739 31.700 0.033 0.000 1.601 141 I N 1.463 122.063 120.570 0.050 0.000 2.948 141 I HA 0.334 4.504 4.170 -0.000 0.000 0.308 141 I C -1.888 174.301 176.117 0.121 0.000 1.478 141 I CA -2.614 58.723 61.300 0.061 0.000 0.843 141 I CB 1.674 39.671 38.000 -0.005 0.000 2.100 141 I HN -0.049 nan 8.210 nan 0.000 0.625 142 P HA -0.178 nan 4.420 nan 0.000 0.216 142 P C 1.623 179.047 177.300 0.206 0.000 1.153 142 P CA 2.039 65.250 63.100 0.186 0.000 0.848 142 P CB 0.493 32.322 31.700 0.215 0.000 0.787 143 A N -0.736 122.194 122.820 0.184 0.000 1.873 143 A HA -0.204 4.116 4.320 -0.000 0.000 0.215 143 A C 2.411 179.898 177.584 -0.161 0.000 1.186 143 A CA 1.364 53.351 52.037 -0.083 0.000 0.616 143 A CB -1.915 17.053 19.000 -0.053 0.000 0.823 143 A HN 0.135 nan 8.150 nan 0.000 0.442 144 Y N 1.168 121.365 120.300 -0.171 0.000 2.145 144 Y HA -0.194 4.356 4.550 -0.000 0.000 0.286 144 Y C 2.713 178.483 175.900 -0.216 0.000 1.145 144 Y CA 2.376 60.328 58.100 -0.246 0.000 1.148 144 Y CB -0.616 37.745 38.460 -0.164 0.000 0.981 144 Y HN 0.313 nan 8.280 nan 0.000 0.507 145 T N -0.576 114.002 114.554 0.040 0.000 2.684 145 T HA -0.203 4.147 4.350 -0.000 0.000 0.267 145 T C 1.753 176.378 174.700 -0.125 0.000 1.036 145 T CA 2.153 64.237 62.100 -0.028 0.000 1.148 145 T CB -0.636 68.268 68.868 0.059 0.000 0.863 145 T HN 0.417 nan 8.240 nan 0.000 0.436 146 T N 1.914 116.410 114.554 -0.097 0.000 2.708 146 T HA -0.044 4.306 4.350 -0.000 0.000 0.266 146 T C 2.379 176.947 174.700 -0.221 0.000 1.037 146 T CA 1.231 63.266 62.100 -0.107 0.000 1.146 146 T CB -0.565 68.278 68.868 -0.042 0.000 0.865 146 T HN 0.436 nan 8.240 nan 0.000 0.435 147 A N 1.780 124.401 122.820 -0.331 0.000 1.902 147 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 147 A C 2.265 179.633 177.584 -0.361 0.000 1.181 147 A CA 1.240 53.066 52.037 -0.352 0.000 0.623 147 A CB -0.287 18.475 19.000 -0.395 0.000 0.818 147 A HN 0.202 nan 8.150 nan 0.000 0.443 148 K N -0.286 119.834 120.400 -0.467 0.000 2.211 148 K HA -0.037 4.283 4.320 -0.000 0.000 0.203 148 K C 1.870 178.273 176.600 -0.328 0.000 1.050 148 K CA 1.591 57.618 56.287 -0.432 0.000 0.945 148 K CB -0.835 31.337 32.500 -0.547 0.000 0.732 148 K HN 0.532 nan 8.250 nan 0.000 0.451 149 T N 0.914 115.296 114.554 -0.287 0.000 2.937 149 T HA 0.027 4.377 4.350 -0.000 0.000 0.260 149 T C 1.962 176.532 174.700 -0.217 0.000 1.051 149 T CA 1.012 62.954 62.100 -0.264 0.000 1.141 149 T CB -0.075 68.675 68.868 -0.196 0.000 0.879 149 T HN 0.246 nan 8.240 nan 0.000 0.459 150 A N 1.616 124.318 122.820 -0.197 0.000 1.940 150 A HA -0.018 4.302 4.320 -0.000 0.000 0.219 150 A C 2.232 179.697 177.584 -0.198 0.000 1.176 150 A CA 1.198 53.131 52.037 -0.175 0.000 0.631 150 A CB -0.968 17.929 19.000 -0.173 0.000 0.814 150 A HN 0.476 nan 8.150 nan 0.000 0.446 151 L N -1.086 119.996 121.223 -0.235 0.000 2.187 151 L HA -0.180 4.160 4.340 -0.000 0.000 0.213 151 L C 2.467 179.241 176.870 -0.160 0.000 1.100 151 L CA 0.849 55.535 54.840 -0.255 0.000 0.765 151 L CB -0.423 41.482 42.059 -0.258 0.000 0.904 151 L HN 0.462 nan 8.230 nan 0.000 0.437 152 L N -0.086 121.044 121.223 -0.154 0.000 2.109 152 L HA -0.012 4.328 4.340 -0.000 0.000 0.207 152 L C 2.302 179.125 176.870 -0.078 0.000 1.086 152 L CA 1.940 56.719 54.840 -0.102 0.000 0.760 152 L CB -1.031 40.933 42.059 -0.158 0.000 0.910 152 L HN 0.091 nan 8.230 nan 0.000 0.437 153 G N -0.507 108.231 108.800 -0.103 0.000 2.402 153 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.216 153 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.216 153 G C 1.553 176.397 174.900 -0.094 0.000 1.162 153 G CA 0.848 45.893 45.100 -0.091 0.000 0.777 153 G HN 0.397 nan 8.290 nan 0.000 0.539 154 L N 1.025 122.176 121.223 -0.119 0.000 2.083 154 L HA 0.008 4.348 4.340 -0.000 0.000 0.209 154 L C 2.869 179.729 176.870 -0.017 0.000 1.083 154 L CA 2.450 57.223 54.840 -0.112 0.000 0.752 154 L CB -0.950 40.983 42.059 -0.211 0.000 0.899 154 L HN 0.172 nan 8.230 nan 0.000 0.433 155 T N -0.360 114.223 114.554 0.049 0.000 2.684 155 T HA -0.206 4.143 4.350 -0.000 0.000 0.267 155 T C 1.997 176.698 174.700 0.002 0.000 1.036 155 T CA 1.884 64.064 62.100 0.133 0.000 1.148 155 T CB -0.182 68.773 68.868 0.144 0.000 0.863 155 T HN 0.363 nan 8.240 nan 0.000 0.436 156 R N 0.895 121.377 120.500 -0.029 0.000 2.081 156 R HA 0.037 4.377 4.340 -0.000 0.000 0.235 156 R C 2.830 179.072 176.300 -0.097 0.000 1.131 156 R CA 1.288 57.355 56.100 -0.056 0.000 0.960 156 R CB -0.508 29.764 30.300 -0.046 0.000 0.856 156 R HN 0.358 nan 8.270 nan 0.000 0.436 157 A N 1.255 124.007 122.820 -0.114 0.000 1.877 157 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 157 A C 2.177 179.596 177.584 -0.275 0.000 1.186 157 A CA 1.260 53.201 52.037 -0.159 0.000 0.620 157 A CB -0.579 18.333 19.000 -0.146 0.000 0.822 157 A HN 0.177 nan 8.150 nan 0.000 0.443 158 L N -1.000 120.012 121.223 -0.351 0.000 2.109 158 L HA -0.122 4.217 4.340 -0.000 0.000 0.207 158 L C 3.081 179.622 176.870 -0.549 0.000 1.086 158 L CA 0.871 55.263 54.840 -0.747 0.000 0.760 158 L CB -0.667 40.928 42.059 -0.775 0.000 0.910 158 L HN 0.443 nan 8.230 nan 0.000 0.437 159 A N 0.458 123.127 122.820 -0.252 0.000 1.902 159 A HA -0.261 4.059 4.320 -0.000 0.000 0.217 159 A C 2.434 179.945 177.584 -0.122 0.000 1.181 159 A CA 2.021 53.977 52.037 -0.136 0.000 0.623 159 A CB -0.454 18.489 19.000 -0.095 0.000 0.818 159 A HN 0.325 nan 8.150 nan 0.000 0.443 160 K N -0.165 120.151 120.400 -0.140 0.000 2.026 160 K HA -0.185 4.135 4.320 -0.000 0.000 0.208 160 K C 1.852 178.402 176.600 -0.083 0.000 1.048 160 K CA 1.731 57.958 56.287 -0.100 0.000 0.929 160 K CB -0.200 32.244 32.500 -0.093 0.000 0.713 160 K HN 0.642 nan 8.250 nan 0.000 0.439 161 E N -0.992 119.111 120.200 -0.162 0.000 2.152 161 E HA -0.146 4.204 4.350 -0.000 0.000 0.192 161 E C 1.228 177.928 176.600 0.167 0.000 0.983 161 E CA 0.702 57.056 56.400 -0.077 0.000 0.818 161 E CB 0.069 29.645 29.700 -0.206 0.000 0.758 161 E HN 0.496 nan 8.360 nan 0.000 0.467 162 W N -0.132 121.152 121.300 -0.027 0.000 3.220 162 W HA 0.443 5.102 4.660 -0.000 0.000 0.328 162 W C 1.844 178.330 176.519 -0.056 0.000 1.205 162 W CA -0.568 56.753 57.345 -0.041 0.000 1.773 162 W CB -0.567 28.863 29.460 -0.050 0.000 1.086 162 W HN 0.032 nan 8.180 nan 0.000 0.622 163 A N 1.249 124.144 122.820 0.125 0.000 1.892 163 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 163 A C 2.133 179.740 177.584 0.038 0.000 1.188 163 A CA 1.448 53.507 52.037 0.037 0.000 0.631 163 A CB -0.415 18.575 19.000 -0.017 0.000 0.822 163 A HN 0.005 nan 8.150 nan 0.000 0.447 164 R N -0.308 120.224 120.500 0.054 0.000 2.285 164 R HA 0.055 4.395 4.340 -0.000 0.000 0.213 164 R C 1.491 177.816 176.300 0.042 0.000 1.068 164 R CA 0.618 56.744 56.100 0.044 0.000 1.004 164 R CB -0.761 29.566 30.300 0.045 0.000 0.873 164 R HN 0.613 nan 8.270 nan 0.000 0.467 165 L N -0.577 120.674 121.223 0.047 0.000 2.591 165 L HA 0.167 4.506 4.340 -0.000 0.000 0.228 165 L C 1.091 177.965 176.870 0.007 0.000 1.133 165 L CA 0.546 55.393 54.840 0.013 0.000 0.880 165 L CB -0.052 41.988 42.059 -0.031 0.000 1.033 165 L HN 0.328 nan 8.230 nan 0.000 0.450 166 G N 0.812 109.617 108.800 0.008 0.000 2.157 166 G HA2 -0.252 3.707 3.960 -0.000 0.000 0.239 166 G HA3 -0.252 3.707 3.960 -0.000 0.000 0.239 166 G C 0.158 174.989 174.900 -0.115 0.000 0.982 166 G CA -0.295 44.793 45.100 -0.019 0.000 0.650 166 G HN 0.270 nan 8.290 nan 0.000 0.527 167 I N 1.281 121.809 120.570 -0.070 0.000 2.385 167 I HA 0.531 4.701 4.170 -0.000 0.000 0.294 167 I C 0.336 176.404 176.117 -0.082 0.000 0.988 167 I CA -0.946 60.298 61.300 -0.094 0.000 1.265 167 I CB 1.144 39.161 38.000 0.028 0.000 1.388 167 I HN -0.097 nan 8.210 nan 0.000 0.480 168 R N 5.392 125.790 120.500 -0.172 0.000 2.514 168 R HA 0.681 5.021 4.340 -0.000 0.000 0.301 168 R C -1.164 175.065 176.300 -0.119 0.000 0.962 168 R CA -0.906 55.107 56.100 -0.144 0.000 0.882 168 R CB 2.040 32.223 30.300 -0.195 0.000 1.143 168 R HN 0.323 nan 8.270 nan 0.000 0.452 169 V N 3.751 123.608 119.914 -0.094 0.000 2.483 169 V HA 0.465 4.585 4.120 -0.000 0.000 0.297 169 V C -0.307 175.731 176.094 -0.093 0.000 1.027 169 V CA -0.863 61.363 62.300 -0.122 0.000 0.855 169 V CB 1.799 33.566 31.823 -0.094 0.000 0.995 169 V HN 0.684 nan 8.190 nan 0.000 0.424 170 N N 2.933 121.571 118.700 -0.103 0.000 2.571 170 N HA 0.629 5.369 4.740 -0.000 0.000 0.273 170 N C -1.656 173.865 175.510 0.020 0.000 1.340 170 N CA -0.629 52.404 53.050 -0.028 0.000 0.789 170 N CB 3.012 41.484 38.487 -0.026 0.000 1.514 170 N HN 0.520 nan 8.380 nan 0.000 0.499 171 L N 1.808 123.072 121.223 0.069 0.000 2.345 171 L HA 0.444 4.784 4.340 -0.000 0.000 0.274 171 L C -1.274 175.643 176.870 0.079 0.000 0.999 171 L CA -0.680 54.223 54.840 0.106 0.000 0.849 171 L CB 0.896 43.017 42.059 0.104 0.000 1.220 171 L HN 0.434 nan 8.230 nan 0.000 0.422 172 L N 5.872 127.134 121.223 0.065 0.000 2.313 172 L HA 0.387 4.726 4.340 -0.000 0.000 0.282 172 L C -0.732 176.169 176.870 0.051 0.000 1.092 172 L CA 0.353 55.224 54.840 0.051 0.000 0.831 172 L CB 0.536 42.615 42.059 0.034 0.000 1.159 172 L HN 0.753 nan 8.230 nan 0.000 0.442 173 C N 7.487 126.827 119.300 0.067 0.000 2.242 173 C HA 0.453 4.913 4.460 -0.000 0.000 0.317 173 C C -2.151 172.855 174.990 0.027 0.000 1.087 173 C CA -1.285 57.772 59.018 0.066 0.000 1.535 173 C CB 0.058 27.905 27.740 0.179 0.000 1.893 173 C HN 0.689 nan 8.230 nan 0.000 0.426 174 P HA 0.296 nan 4.420 nan 0.000 0.274 174 P C 0.543 177.748 177.300 -0.158 0.000 1.237 174 P CA 0.425 63.490 63.100 -0.059 0.000 0.793 174 P CB 0.807 32.478 31.700 -0.049 0.000 0.977 175 G N 0.365 109.042 108.800 -0.205 0.000 3.086 175 G HA2 0.159 4.118 3.960 -0.000 0.000 0.159 175 G HA3 0.159 4.118 3.960 -0.000 0.000 0.159 175 G C -0.932 173.552 174.900 -0.693 0.000 1.654 175 G CA -0.163 44.686 45.100 -0.418 0.000 1.078 175 G HN 0.396 nan 8.290 nan 0.000 0.558 176 Y N 0.001 119.933 120.300 -0.613 0.000 2.425 176 Y HA 0.466 5.016 4.550 -0.000 0.000 0.347 176 Y C 0.195 175.763 175.900 -0.554 0.000 0.976 176 Y CA -0.340 57.173 58.100 -0.978 0.000 1.190 176 Y CB 1.378 38.636 38.460 -2.003 0.000 1.136 176 Y HN 0.035 nan 8.280 nan 0.000 0.517 177 V N 3.183 123.042 119.914 -0.091 0.000 2.628 177 V HA 0.260 4.380 4.120 -0.000 0.000 0.306 177 V C -0.202 176.158 176.094 0.443 0.000 1.045 177 V CA -1.477 60.938 62.300 0.192 0.000 0.905 177 V CB 1.850 33.731 31.823 0.097 0.000 0.997 177 V HN 0.630 nan 8.190 nan 0.000 0.436 178 E N 3.283 123.730 120.200 0.412 0.000 1.858 178 E HA 0.369 4.718 4.350 -0.000 0.000 0.267 178 E C 0.109 176.833 176.600 0.208 0.000 1.215 178 E CA -0.060 56.534 56.400 0.324 0.000 0.952 178 E CB 0.447 30.273 29.700 0.210 0.000 1.058 178 E HN 0.886 nan 8.360 nan 0.000 0.407 179 T N -1.127 113.560 114.554 0.221 0.000 2.812 179 T HA 0.209 4.558 4.350 -0.000 0.000 0.294 179 T C 0.804 175.605 174.700 0.168 0.000 1.159 179 T CA -0.862 61.340 62.100 0.170 0.000 1.008 179 T CB 1.342 70.319 68.868 0.182 0.000 1.289 179 T HN 0.226 nan 8.240 nan 0.000 0.514 180 E N -0.365 119.922 120.200 0.145 0.000 2.153 180 E HA 0.003 4.353 4.350 -0.000 0.000 0.194 180 E C 1.304 178.012 176.600 0.180 0.000 0.988 180 E CA 0.792 57.269 56.400 0.128 0.000 0.811 180 E CB -0.273 29.491 29.700 0.106 0.000 0.746 180 E HN 0.557 nan 8.360 nan 0.000 0.466 181 F N 1.667 121.648 119.950 0.052 0.000 2.202 181 F HA -0.171 4.356 4.527 -0.000 0.000 0.301 181 F C 2.138 177.969 175.800 0.052 0.000 1.082 181 F CA 1.771 59.796 58.000 0.043 0.000 1.313 181 F CB -0.184 38.842 39.000 0.043 0.000 1.024 181 F HN -0.060 nan 8.300 nan 0.000 0.495 182 T N -2.177 112.444 114.554 0.112 0.000 3.145 182 T HA 0.105 4.455 4.350 -0.000 0.000 0.255 182 T C 1.649 176.416 174.700 0.112 0.000 1.039 182 T CA 0.261 62.417 62.100 0.093 0.000 0.928 182 T CB -0.443 68.647 68.868 0.371 0.000 1.029 182 T HN 0.201 nan 8.240 nan 0.000 0.554 183 L N 2.284 123.534 121.223 0.044 0.000 2.042 183 L HA 0.126 4.466 4.340 -0.000 0.000 0.210 183 L C -0.981 175.873 176.870 -0.027 0.000 1.076 183 L CA 1.795 56.633 54.840 -0.004 0.000 0.749 183 L CB -1.167 40.887 42.059 -0.007 0.000 0.893 183 L HN 0.109 nan 8.230 nan 0.000 0.432 184 P HA -0.164 nan 4.420 nan 0.000 0.216 184 P C 1.859 179.158 177.300 -0.003 0.000 1.150 184 P CA 1.274 64.352 63.100 -0.037 0.000 0.843 184 P CB 0.016 31.675 31.700 -0.068 0.000 0.787 185 L N -1.002 120.252 121.223 0.051 0.000 2.056 185 L HA -0.095 4.245 4.340 -0.000 0.000 0.207 185 L C 2.428 179.376 176.870 0.130 0.000 1.078 185 L CA 1.789 56.720 54.840 0.151 0.000 0.749 185 L CB -0.956 41.317 42.059 0.358 0.000 0.901 185 L HN -0.135 nan 8.230 nan 0.000 0.433 186 R N -0.188 120.308 120.500 -0.006 0.000 2.189 186 R HA -0.124 4.216 4.340 -0.000 0.000 0.218 186 R C 1.775 177.924 176.300 -0.251 0.000 1.074 186 R CA 1.031 56.979 56.100 -0.254 0.000 0.991 186 R CB -0.223 29.800 30.300 -0.462 0.000 0.883 186 R HN 0.606 nan 8.270 nan 0.000 0.457 187 Q N 0.171 119.891 119.800 -0.132 0.000 2.360 187 Q HA 0.072 4.412 4.340 -0.000 0.000 0.202 187 Q C -0.018 175.941 176.000 -0.069 0.000 0.915 187 Q CA 0.141 55.875 55.803 -0.117 0.000 0.943 187 Q CB 0.242 28.928 28.738 -0.087 0.000 1.064 187 Q HN -0.029 nan 8.270 nan 0.000 0.511 188 N N 1.117 119.799 118.700 -0.030 0.000 2.569 188 N HA 0.231 4.971 4.740 -0.000 0.000 0.254 188 N C -2.346 173.186 175.510 0.037 0.000 1.004 188 N CA -2.107 50.944 53.050 0.002 0.000 0.904 188 N CB 1.948 40.444 38.487 0.015 0.000 1.165 188 N HN -0.188 nan 8.380 nan 0.000 0.513 189 P HA -0.130 nan 4.420 nan 0.000 0.217 189 P C 0.481 177.825 177.300 0.074 0.000 1.151 189 P CA 1.384 64.520 63.100 0.059 0.000 0.849 189 P CB 0.410 32.124 31.700 0.024 0.000 0.787 190 E N -1.394 118.835 120.200 0.047 0.000 2.409 190 E HA -0.086 4.264 4.350 -0.000 0.000 0.198 190 E C 1.626 178.255 176.600 0.047 0.000 1.024 190 E CA 0.592 57.017 56.400 0.041 0.000 0.861 190 E CB -0.281 29.437 29.700 0.029 0.000 0.788 190 E HN 0.317 nan 8.360 nan 0.000 0.521 191 L N -1.382 119.881 121.223 0.067 0.000 2.435 191 L HA 0.027 4.366 4.340 -0.000 0.000 0.195 191 L C 2.202 179.125 176.870 0.088 0.000 1.072 191 L CA 0.190 55.072 54.840 0.071 0.000 0.833 191 L CB -0.480 41.629 42.059 0.082 0.000 1.081 191 L HN 0.066 nan 8.230 nan 0.000 0.485 192 Y N 1.607 121.916 120.300 0.015 0.000 2.128 192 Y HA -0.249 4.300 4.550 -0.000 0.000 0.284 192 Y C 2.641 178.555 175.900 0.024 0.000 1.154 192 Y CA 1.772 59.888 58.100 0.026 0.000 1.149 192 Y CB 0.107 38.513 38.460 -0.090 0.000 0.976 192 Y HN 0.118 nan 8.280 nan 0.000 0.505 193 E N -0.148 120.098 120.200 0.077 0.000 2.047 193 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 193 E C -0.188 176.367 176.600 -0.075 0.000 0.987 193 E CA 1.568 57.964 56.400 -0.007 0.000 0.799 193 E CB -1.841 27.905 29.700 0.076 0.000 0.752 193 E HN 0.447 nan 8.360 nan 0.000 0.449 194 P HA -0.058 nan 4.420 nan 0.000 0.218 194 P C 1.568 178.827 177.300 -0.069 0.000 1.149 194 P CA 0.940 64.020 63.100 -0.034 0.000 0.817 194 P CB -0.004 31.697 31.700 0.001 0.000 0.785 195 I N -1.312 119.179 120.570 -0.131 0.000 2.193 195 I HA -0.179 3.991 4.170 -0.000 0.000 0.240 195 I C 1.911 177.883 176.117 -0.241 0.000 1.084 195 I CA 1.502 62.671 61.300 -0.218 0.000 1.365 195 I CB -1.020 36.665 38.000 -0.526 0.000 1.064 195 I HN -0.057 nan 8.210 nan 0.000 0.410 196 T N 0.972 115.339 114.554 -0.311 0.000 2.881 196 T HA -0.112 4.237 4.350 -0.000 0.000 0.270 196 T C 1.925 176.519 174.700 -0.177 0.000 1.068 196 T CA 1.221 63.174 62.100 -0.246 0.000 1.131 196 T CB -0.270 68.341 68.868 -0.428 0.000 0.871 196 T HN 0.450 nan 8.240 nan 0.000 0.479 197 A N 1.470 124.184 122.820 -0.176 0.000 2.125 197 A HA -0.037 4.283 4.320 -0.000 0.000 0.219 197 A C 2.203 179.547 177.584 -0.398 0.000 1.156 197 A CA 0.956 52.886 52.037 -0.177 0.000 0.671 197 A CB -0.330 18.611 19.000 -0.099 0.000 0.794 197 A HN 0.424 nan 8.150 nan 0.000 0.459 198 R N -0.868 119.359 120.500 -0.454 0.000 2.334 198 R HA 0.334 4.673 4.340 -0.000 0.000 0.216 198 R C -0.537 175.403 176.300 -0.601 0.000 0.905 198 R CA -0.026 55.505 56.100 -0.947 0.000 1.064 198 R CB 0.214 30.180 30.300 -0.556 0.000 1.046 198 R HN 0.418 nan 8.270 nan 0.000 0.508 199 I N 1.967 122.399 120.570 -0.230 0.000 2.291 199 I HA 0.171 4.341 4.170 -0.000 0.000 0.290 199 I C -1.728 174.353 176.117 -0.061 0.000 1.050 199 I CA -2.343 58.941 61.300 -0.026 0.000 1.245 199 I CB 1.643 39.663 38.000 0.034 0.000 1.405 199 I HN -0.237 nan 8.210 nan 0.000 0.478 200 P HA -0.169 nan 4.420 nan 0.000 0.216 200 P C 1.652 178.979 177.300 0.045 0.000 1.153 200 P CA 1.589 64.716 63.100 0.045 0.000 0.858 200 P CB 0.152 31.909 31.700 0.094 0.000 0.789 201 M N -2.588 117.043 119.600 0.052 0.000 2.549 201 M HA 0.043 4.523 4.480 -0.000 0.000 0.260 201 M C 1.290 177.627 176.300 0.061 0.000 1.076 201 M CA 1.287 56.622 55.300 0.058 0.000 1.090 201 M CB -0.791 31.848 32.600 0.065 0.000 1.418 201 M HN 0.080 nan 8.290 nan 0.000 0.486 202 G N 2.405 111.236 108.800 0.052 0.000 2.155 202 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.257 202 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.257 202 G C 0.111 175.074 174.900 0.105 0.000 0.983 202 G CA 0.781 45.915 45.100 0.057 0.000 0.676 202 G HN 0.598 nan 8.290 nan 0.000 0.528 203 R N -2.528 118.061 120.500 0.150 0.000 2.734 203 R HA 0.613 4.953 4.340 -0.000 0.000 0.271 203 R C -0.828 175.679 176.300 0.345 0.000 1.021 203 R CA -1.333 54.912 56.100 0.243 0.000 0.893 203 R CB 0.685 31.090 30.300 0.174 0.000 1.244 203 R HN 0.072 nan 8.270 nan 0.000 0.464 204 W N 0.778 122.126 121.300 0.080 0.000 2.183 204 W HA 0.621 5.280 4.660 -0.001 0.000 0.348 204 W C 0.411 176.980 176.519 0.084 0.000 1.257 204 W CA -0.133 57.271 57.345 0.099 0.000 1.324 204 W CB 0.870 30.417 29.460 0.144 0.000 1.144 204 W HN 0.786 nan 8.180 nan 0.000 0.622 205 A N 2.435 125.410 122.820 0.258 0.000 2.286 205 A HA 0.708 5.028 4.320 -0.000 0.000 0.286 205 A C -0.014 177.674 177.584 0.172 0.000 1.097 205 A CA -0.673 51.461 52.037 0.161 0.000 0.821 205 A CB 0.449 19.499 19.000 0.083 0.000 1.076 205 A HN 0.499 nan 8.150 nan 0.000 0.490 206 R N 0.996 121.568 120.500 0.120 0.000 2.404 206 R HA 0.319 4.659 4.340 -0.000 0.000 0.291 206 R C -2.090 174.258 176.300 0.080 0.000 1.025 206 R CA -2.341 53.820 56.100 0.101 0.000 0.991 206 R CB 0.323 30.669 30.300 0.076 0.000 1.053 206 R HN 0.405 nan 8.270 nan 0.000 0.479 207 P HA -0.216 nan 4.420 nan 0.000 0.216 207 P C 1.030 178.353 177.300 0.039 0.000 1.153 207 P CA 1.116 64.250 63.100 0.056 0.000 0.858 207 P CB 0.331 32.063 31.700 0.054 0.000 0.789 208 E N 0.456 120.678 120.200 0.036 0.000 2.153 208 E HA -0.227 4.123 4.350 -0.000 0.000 0.194 208 E C 1.620 178.234 176.600 0.024 0.000 0.988 208 E CA 1.335 57.750 56.400 0.025 0.000 0.811 208 E CB -0.270 29.444 29.700 0.023 0.000 0.746 208 E HN 0.360 nan 8.360 nan 0.000 0.466 209 E N -0.053 120.167 120.200 0.033 0.000 2.150 209 E HA -0.127 4.223 4.350 -0.000 0.000 0.193 209 E C 2.089 178.704 176.600 0.026 0.000 0.985 209 E CA 0.652 57.071 56.400 0.032 0.000 0.814 209 E CB 0.071 29.797 29.700 0.042 0.000 0.752 209 E HN 0.277 nan 8.360 nan 0.000 0.466 210 I N 0.973 121.559 120.570 0.027 0.000 2.286 210 I HA -0.130 4.040 4.170 -0.000 0.000 0.245 210 I C 2.453 178.578 176.117 0.015 0.000 1.104 210 I CA 0.844 62.156 61.300 0.020 0.000 1.397 210 I CB -1.304 36.707 38.000 0.019 0.000 1.072 210 I HN -0.004 nan 8.210 nan 0.000 0.417 211 A N 1.032 123.859 122.820 0.013 0.000 2.019 211 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 211 A C 2.411 179.994 177.584 -0.001 0.000 1.164 211 A CA 1.125 53.165 52.037 0.004 0.000 0.644 211 A CB -0.559 18.442 19.000 0.002 0.000 0.805 211 A HN 0.348 nan 8.150 nan 0.000 0.449 212 R N -0.701 119.800 120.500 0.003 0.000 2.091 212 R HA -0.105 4.235 4.340 -0.000 0.000 0.238 212 R C 1.903 178.205 176.300 0.003 0.000 1.136 212 R CA 1.603 57.704 56.100 0.000 0.000 0.959 212 R CB -0.519 29.785 30.300 0.007 0.000 0.856 212 R HN 0.420 nan 8.270 nan 0.000 0.437 213 V N 0.695 120.615 119.914 0.009 0.000 2.488 213 V HA -0.107 4.013 4.120 -0.000 0.000 0.246 213 V C 2.411 178.512 176.094 0.012 0.000 1.046 213 V CA 1.598 63.906 62.300 0.013 0.000 1.053 213 V CB -0.542 31.291 31.823 0.017 0.000 0.679 213 V HN 0.361 nan 8.190 nan 0.000 0.458 214 A N 0.525 123.351 122.820 0.009 0.000 1.908 214 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 214 A C 2.445 180.034 177.584 0.008 0.000 1.181 214 A CA 2.217 54.260 52.037 0.010 0.000 0.627 214 A CB -0.814 18.191 19.000 0.008 0.000 0.818 214 A HN 0.564 nan 8.150 nan 0.000 0.445 215 A N -0.622 122.192 122.820 -0.010 0.000 1.908 215 A HA -0.027 4.292 4.320 -0.000 0.000 0.218 215 A C 2.236 179.822 177.584 0.003 0.000 1.181 215 A CA 1.838 53.855 52.037 -0.034 0.000 0.627 215 A CB -0.971 17.987 19.000 -0.071 0.000 0.818 215 A HN 0.413 nan 8.150 nan 0.000 0.445 216 V N 0.126 120.049 119.914 0.015 0.000 2.332 216 V HA -0.251 3.868 4.120 -0.000 0.000 0.248 216 V C 2.409 178.534 176.094 0.052 0.000 1.055 216 V CA 1.967 64.290 62.300 0.037 0.000 1.038 216 V CB -0.696 31.145 31.823 0.029 0.000 0.651 216 V HN 0.588 nan 8.190 nan 0.000 0.450 217 L N -1.074 120.170 121.223 0.035 0.000 2.551 217 L HA -0.095 4.245 4.340 -0.000 0.000 0.228 217 L C 1.629 178.515 176.870 0.028 0.000 1.153 217 L CA 0.499 55.352 54.840 0.021 0.000 0.851 217 L CB -0.400 41.663 42.059 0.006 0.000 0.959 217 L HN 0.397 nan 8.230 nan 0.000 0.451 218 C N -0.187 119.163 119.300 0.083 0.000 2.881 218 C HA 0.475 4.935 4.460 -0.000 0.000 0.290 218 C C 1.264 176.478 174.990 0.373 0.000 1.362 218 C CA -0.581 58.543 59.018 0.177 0.000 1.757 218 C CB -0.876 26.984 27.740 0.201 0.000 2.265 218 C HN 0.504 nan 8.230 nan 0.000 0.600 219 G N -0.293 108.682 108.800 0.292 0.000 3.105 219 G HA2 0.379 4.339 3.960 -0.000 0.000 0.277 219 G HA3 0.379 4.339 3.960 -0.000 0.000 0.277 219 G C -0.256 174.881 174.900 0.395 0.000 1.375 219 G CA -0.070 45.289 45.100 0.431 0.000 0.962 219 G HN 0.052 nan 8.290 nan 0.000 0.541 220 D N -0.380 120.253 120.400 0.389 0.000 2.310 220 D HA -0.035 4.605 4.640 -0.000 0.000 0.212 220 D C 2.047 178.461 176.300 0.190 0.000 0.965 220 D CA 0.736 54.929 54.000 0.322 0.000 0.879 220 D CB 0.228 41.172 40.800 0.240 0.000 0.921 220 D HN 0.503 nan 8.370 nan 0.000 0.510 221 E N 0.450 120.739 120.200 0.148 0.000 2.204 221 E HA -0.056 4.293 4.350 -0.000 0.000 0.195 221 E C 1.523 178.177 176.600 0.091 0.000 0.990 221 E CA 1.024 57.484 56.400 0.101 0.000 0.821 221 E CB -0.074 29.672 29.700 0.078 0.000 0.750 221 E HN 0.192 nan 8.360 nan 0.000 0.477 222 A N 0.628 123.498 122.820 0.083 0.000 2.411 222 A HA 0.086 4.406 4.320 -0.000 0.000 0.251 222 A C 1.568 179.171 177.584 0.031 0.000 1.317 222 A CA 0.049 52.111 52.037 0.042 0.000 0.904 222 A CB -0.151 18.849 19.000 -0.000 0.000 0.993 222 A HN 0.051 nan 8.150 nan 0.000 0.504 223 E N -0.328 119.922 120.200 0.084 0.000 2.130 223 E HA -0.234 4.116 4.350 -0.000 0.000 0.196 223 E C 0.758 177.435 176.600 0.128 0.000 0.998 223 E CA 1.723 58.180 56.400 0.096 0.000 0.806 223 E CB -0.358 29.432 29.700 0.150 0.000 0.738 223 E HN 0.644 nan 8.360 nan 0.000 0.459 224 Y N -0.456 119.847 120.300 0.004 0.000 2.636 224 Y HA 0.376 4.926 4.550 -0.000 0.000 0.260 224 Y C -0.481 175.417 175.900 -0.004 0.000 1.177 224 Y CA -0.398 57.702 58.100 0.001 0.000 1.209 224 Y CB 0.537 39.003 38.460 0.010 0.000 1.166 224 Y HN -0.021 nan 8.280 nan 0.000 0.531 225 L N 1.258 122.479 121.223 -0.003 0.000 2.318 225 L HA 0.552 4.892 4.340 -0.000 0.000 0.277 225 L C -0.728 176.095 176.870 -0.077 0.000 1.008 225 L CA -0.087 54.734 54.840 -0.030 0.000 0.846 225 L CB 1.163 43.232 42.059 0.016 0.000 1.220 225 L HN 0.052 nan 8.230 nan 0.000 0.423 226 T N 2.008 116.499 114.554 -0.105 0.000 2.889 226 T HA 0.537 4.887 4.350 -0.000 0.000 0.315 226 T C 0.298 174.950 174.700 -0.079 0.000 1.291 226 T CA 0.351 62.392 62.100 -0.098 0.000 1.028 226 T CB 1.533 70.327 68.868 -0.123 0.000 1.235 226 T HN 0.870 nan 8.240 nan 0.000 0.491 227 G N 2.535 111.300 108.800 -0.058 0.000 2.147 227 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.244 227 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.244 227 G C -0.172 174.721 174.900 -0.012 0.000 1.005 227 G CA 0.247 45.323 45.100 -0.041 0.000 0.713 227 G HN 0.709 nan 8.290 nan 0.000 0.515 228 Q N -0.775 119.025 119.800 0.001 0.000 2.399 228 Q HA 0.771 5.111 4.340 -0.000 0.000 0.276 228 Q C 0.043 176.079 176.000 0.059 0.000 1.098 228 Q CA -0.049 55.773 55.803 0.030 0.000 0.827 228 Q CB 2.148 30.898 28.738 0.021 0.000 1.386 228 Q HN 0.856 nan 8.270 nan 0.000 0.443 229 A N 1.021 123.904 122.820 0.105 0.000 2.301 229 A HA 0.668 4.988 4.320 -0.000 0.000 0.312 229 A C -0.671 176.987 177.584 0.123 0.000 1.182 229 A CA -0.496 51.634 52.037 0.154 0.000 0.826 229 A CB 0.843 20.034 19.000 0.318 0.000 1.134 229 A HN 0.358 nan 8.150 nan 0.000 0.501 230 V N 2.149 122.123 119.914 0.101 0.000 2.409 230 V HA 0.564 4.684 4.120 -0.000 0.000 0.290 230 V C 0.392 176.528 176.094 0.070 0.000 1.017 230 V CA -0.401 61.937 62.300 0.063 0.000 0.841 230 V CB 1.156 33.004 31.823 0.042 0.000 1.003 230 V HN 1.149 nan 8.190 nan 0.000 0.426 231 A N 4.762 127.613 122.820 0.051 0.000 2.289 231 A HA 0.731 5.051 4.320 -0.000 0.000 0.298 231 A C -0.325 177.276 177.584 0.028 0.000 1.208 231 A CA -0.339 51.728 52.037 0.051 0.000 0.845 231 A CB 0.870 19.879 19.000 0.014 0.000 1.125 231 A HN 0.744 nan 8.150 nan 0.000 0.517 232 V N 4.198 124.128 119.914 0.026 0.000 2.276 232 V HA 0.263 4.383 4.120 -0.000 0.000 0.268 232 V C -0.504 175.594 176.094 0.007 0.000 1.032 232 V CA -0.165 62.146 62.300 0.018 0.000 0.810 232 V CB 0.639 32.471 31.823 0.016 0.000 1.060 232 V HN 1.000 nan 8.190 nan 0.000 0.446 233 D N 1.820 122.235 120.400 0.024 0.000 2.582 233 D HA 0.198 4.838 4.640 -0.000 0.000 0.246 233 D C 1.326 177.670 176.300 0.072 0.000 1.334 233 D CA 0.252 54.269 54.000 0.028 0.000 0.805 233 D CB 0.569 41.411 40.800 0.070 0.000 1.087 233 D HN 0.611 nan 8.370 nan 0.000 0.499 234 G N 0.200 109.036 108.800 0.061 0.000 2.187 234 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.261 234 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.261 234 G C 1.241 176.193 174.900 0.087 0.000 1.000 234 G CA 0.721 45.863 45.100 0.070 0.000 0.718 234 G HN 1.503 nan 8.290 nan 0.000 0.519 235 G N -1.808 107.051 108.800 0.098 0.000 2.176 235 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.232 235 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.232 235 G C 0.994 175.973 174.900 0.132 0.000 0.986 235 G CA 0.982 46.140 45.100 0.097 0.000 0.643 235 G HN 1.443 nan 8.290 nan 0.000 0.522 236 F N 1.147 121.109 119.950 0.019 0.000 2.063 236 F HA -0.051 4.476 4.527 -0.000 0.000 0.298 236 F C 2.508 178.352 175.800 0.073 0.000 1.109 236 F CA 2.580 60.598 58.000 0.029 0.000 1.212 236 F CB -0.283 38.752 39.000 0.059 0.000 0.973 236 F HN 0.205 nan 8.300 nan 0.000 0.480 237 L N -0.358 120.950 121.223 0.142 0.000 2.141 237 L HA -0.157 4.182 4.340 -0.000 0.000 0.209 237 L C 2.674 179.507 176.870 -0.061 0.000 1.094 237 L CA 0.996 55.838 54.840 0.003 0.000 0.763 237 L CB -1.046 41.033 42.059 0.034 0.000 0.908 237 L HN 0.280 nan 8.230 nan 0.000 0.437 238 A N -1.008 121.801 122.820 -0.019 0.000 2.014 238 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 238 A C 1.184 178.765 177.584 -0.004 0.000 1.163 238 A CA 0.166 52.191 52.037 -0.020 0.000 0.652 238 A CB -0.520 18.479 19.000 -0.002 0.000 0.808 238 A HN 0.314 nan 8.150 nan 0.000 0.449 239 Y N 0.000 120.216 120.300 -0.139 0.000 2.660 239 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 239 Y CA 0.000 58.016 58.100 -0.140 0.000 1.940 239 Y CB 0.000 38.332 38.460 -0.213 0.000 1.050 239 Y HN 0.000 nan 8.280 nan 0.000 0.758