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 3izs_1_s DATA FIRST_RESID 1 DATA SEQUENCE MGGIREKKAE YFAKLREYLE EYKSLFVVGV DNVSSQQMHE VRKELRGRAV DATA SEQUENCE VLMGKNTMVR RAIRGFLSDL PDFEKLLPFV KGNVGFVFTN EPLTEIKNVI DATA SEQUENCE VSNRVAAPAR AGAVAPEDIW VRAVNTGMEP GKTSFFQALG VPTKIARGTI DATA SEQUENCE EIVSDVKVVD AGNKVGQSEA SLLNLLNISP FTFGLTVVQV YDNGQVFPSS DATA SEQUENCE ILDITDEELV SHFVSAVSTI ASISLAIGYP TLPSVGHTLI NNYKDLLAVA DATA SEQUENCE IAASYHY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.309 176.300 0.015 0.000 1.140 1 M CA 0.000 55.310 55.300 0.017 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 G N -0.111 108.697 108.800 0.013 0.000 2.716 2 G HA2 0.340 4.300 3.960 0.000 0.000 0.251 2 G HA3 0.340 4.300 3.960 0.000 0.000 0.251 2 G C 1.025 175.932 174.900 0.011 0.000 1.224 2 G CA 0.304 45.411 45.100 0.011 0.000 0.891 2 G HN 0.418 nan 8.290 nan 0.000 0.561 3 G N -0.621 108.184 108.800 0.008 0.000 2.432 3 G HA2 -0.105 3.855 3.960 0.000 0.000 0.219 3 G HA3 -0.105 3.855 3.960 0.000 0.000 0.219 3 G C 0.972 175.874 174.900 0.004 0.000 1.135 3 G CA 0.119 45.223 45.100 0.007 0.000 0.767 3 G HN 0.590 nan 8.290 nan 0.000 0.550 4 I N 0.908 121.478 120.570 0.001 0.000 2.880 4 I HA -0.029 4.141 4.170 0.000 0.000 0.296 4 I C 1.104 177.213 176.117 -0.012 0.000 1.220 4 I CA -0.254 61.042 61.300 -0.006 0.000 1.435 4 I CB 0.344 38.340 38.000 -0.005 0.000 1.339 4 I HN 0.102 nan 8.210 nan 0.000 0.583 5 R N 4.510 124.990 120.500 -0.033 0.000 2.740 5 R HA -0.060 4.280 4.340 0.000 0.000 0.263 5 R C 0.110 176.367 176.300 -0.072 0.000 0.997 5 R CA 0.625 56.685 56.100 -0.067 0.000 1.108 5 R CB 0.075 30.320 30.300 -0.092 0.000 0.969 5 R HN 0.659 nan 8.270 nan 0.000 0.431 6 E N -0.122 120.036 120.200 -0.070 0.000 2.399 6 E HA -0.170 4.180 4.350 0.000 0.000 0.273 6 E C -1.077 175.496 176.600 -0.045 0.000 1.059 6 E CA 0.337 56.748 56.400 0.018 0.000 0.789 6 E CB -0.841 28.881 29.700 0.036 0.000 1.327 6 E HN 0.513 nan 8.360 nan 0.000 0.398 7 K N 1.089 121.307 120.400 -0.303 0.000 2.258 7 K HA 0.400 4.721 4.320 0.000 0.000 0.264 7 K C 0.139 176.723 176.600 -0.026 0.000 1.007 7 K CA 0.072 56.161 56.287 -0.331 0.000 0.941 7 K CB 0.865 32.962 32.500 -0.673 0.000 0.966 7 K HN -0.010 nan 8.250 nan 0.000 0.480 8 K N 0.511 120.934 120.400 0.038 0.000 2.397 8 K HA 0.391 4.711 4.320 0.000 0.000 0.253 8 K C -0.190 176.404 176.600 -0.009 0.000 0.932 8 K CA -0.065 56.322 56.287 0.168 0.000 0.795 8 K CB 1.862 34.419 32.500 0.095 0.000 1.159 8 K HN 0.730 nan 8.250 nan 0.000 0.424 9 A N 1.991 124.699 122.820 -0.187 0.000 4.219 9 A HA -0.312 4.008 4.320 0.000 0.000 0.252 9 A C 1.315 178.947 177.584 0.079 0.000 0.737 9 A CA 2.089 53.962 52.037 -0.273 0.000 1.245 9 A CB -1.548 17.299 19.000 -0.255 0.000 1.105 9 A HN 0.902 nan 8.150 nan 0.000 0.713 10 E N -1.875 118.389 120.200 0.107 0.000 2.051 10 E HA -0.074 4.276 4.350 0.000 0.000 0.189 10 E C 1.670 178.402 176.600 0.220 0.000 0.979 10 E CA 1.391 57.844 56.400 0.089 0.000 0.803 10 E CB -0.203 29.471 29.700 -0.044 0.000 0.761 10 E HN 0.814 nan 8.360 nan 0.000 0.451 11 Y N -0.099 120.336 120.300 0.225 0.000 2.337 11 Y HA -0.051 4.499 4.550 0.000 0.000 0.293 11 Y C 1.896 177.888 175.900 0.154 0.000 1.123 11 Y CA 0.423 58.605 58.100 0.137 0.000 1.201 11 Y CB -0.575 37.910 38.460 0.041 0.000 1.011 11 Y HN 0.034 nan 8.280 nan 0.000 0.545 12 F N -0.459 119.617 119.950 0.211 0.000 2.126 12 F HA -0.258 4.269 4.527 0.000 0.000 0.299 12 F C 2.501 178.381 175.800 0.133 0.000 1.096 12 F CA 0.946 59.032 58.000 0.144 0.000 1.255 12 F CB -0.589 38.479 39.000 0.112 0.000 0.997 12 F HN 0.011 nan 8.300 nan 0.000 0.479 13 A N 0.327 123.361 122.820 0.356 0.000 1.930 13 A HA -0.173 4.147 4.320 0.000 0.000 0.217 13 A C 2.122 179.828 177.584 0.202 0.000 1.175 13 A CA 1.449 53.621 52.037 0.225 0.000 0.627 13 A CB -0.514 18.579 19.000 0.155 0.000 0.815 13 A HN 0.335 nan 8.150 nan 0.000 0.443 14 K N -0.112 120.424 120.400 0.225 0.000 2.026 14 K HA -0.047 4.273 4.320 0.000 0.000 0.208 14 K C 1.759 178.509 176.600 0.251 0.000 1.048 14 K CA 1.424 57.848 56.287 0.229 0.000 0.929 14 K CB -0.466 32.160 32.500 0.210 0.000 0.713 14 K HN 0.429 nan 8.250 nan 0.000 0.439 15 L N 0.855 122.193 121.223 0.191 0.000 2.127 15 L HA -0.194 4.146 4.340 0.000 0.000 0.211 15 L C 2.552 179.528 176.870 0.177 0.000 1.089 15 L CA 1.180 56.119 54.840 0.165 0.000 0.757 15 L CB -0.374 41.758 42.059 0.121 0.000 0.899 15 L HN 0.164 nan 8.230 nan 0.000 0.434 16 R N 0.134 120.743 120.500 0.181 0.000 2.082 16 R HA -0.197 4.143 4.340 0.000 0.000 0.234 16 R C 2.227 178.577 176.300 0.083 0.000 1.136 16 R CA 1.880 58.068 56.100 0.146 0.000 0.935 16 R CB -0.315 30.072 30.300 0.146 0.000 0.842 16 R HN 0.414 nan 8.270 nan 0.000 0.430 17 E N -0.721 119.520 120.200 0.068 0.000 2.153 17 E HA -0.205 4.145 4.350 0.000 0.000 0.194 17 E C 1.785 178.300 176.600 -0.140 0.000 0.988 17 E CA 1.109 57.490 56.400 -0.032 0.000 0.811 17 E CB -0.083 29.590 29.700 -0.045 0.000 0.746 17 E HN 0.422 nan 8.360 nan 0.000 0.466 18 Y N 0.849 121.033 120.300 -0.193 0.000 2.224 18 Y HA -0.178 4.372 4.550 0.000 0.000 0.289 18 Y C 2.172 177.744 175.900 -0.547 0.000 1.146 18 Y CA 0.935 58.755 58.100 -0.467 0.000 1.182 18 Y CB -0.053 37.895 38.460 -0.852 0.000 0.983 18 Y HN 0.019 nan 8.280 nan 0.000 0.524 19 L N -0.320 120.807 121.223 -0.161 0.000 2.046 19 L HA -0.227 4.113 4.340 0.000 0.000 0.208 19 L C 2.092 178.990 176.870 0.047 0.000 1.077 19 L CA 1.611 56.492 54.840 0.069 0.000 0.747 19 L CB -0.536 41.600 42.059 0.129 0.000 0.896 19 L HN 0.315 nan 8.230 nan 0.000 0.432 20 E N -0.093 120.096 120.200 -0.017 0.000 2.150 20 E HA -0.214 4.136 4.350 0.000 0.000 0.193 20 E C 1.982 178.525 176.600 -0.095 0.000 0.985 20 E CA 0.836 57.214 56.400 -0.037 0.000 0.814 20 E CB 0.027 29.700 29.700 -0.045 0.000 0.752 20 E HN 0.514 nan 8.360 nan 0.000 0.466 21 E N -0.427 119.654 120.200 -0.199 0.000 2.106 21 E HA -0.093 4.257 4.350 0.000 0.000 0.192 21 E C -0.203 176.146 176.600 -0.420 0.000 0.984 21 E CA 0.800 56.962 56.400 -0.396 0.000 0.806 21 E CB 0.188 29.481 29.700 -0.678 0.000 0.750 21 E HN 0.154 nan 8.360 nan 0.000 0.458 22 Y N -0.234 120.058 120.300 -0.014 0.000 2.468 22 Y HA 0.214 4.764 4.550 0.000 0.000 0.342 22 Y C 0.927 176.887 175.900 0.100 0.000 1.021 22 Y CA -0.790 57.358 58.100 0.080 0.000 1.079 22 Y CB 1.433 40.016 38.460 0.206 0.000 1.226 22 Y HN -0.287 nan 8.280 nan 0.000 0.460 23 K N 0.657 121.221 120.400 0.274 0.000 2.057 23 K HA -0.001 4.319 4.320 0.000 0.000 0.206 23 K C 0.015 176.744 176.600 0.216 0.000 1.050 23 K CA 1.226 57.629 56.287 0.192 0.000 0.935 23 K CB 0.027 32.615 32.500 0.146 0.000 0.715 23 K HN 0.570 nan 8.250 nan 0.000 0.439 24 S N 1.011 116.883 115.700 0.286 0.000 2.473 24 S HA 0.559 5.029 4.470 0.000 0.000 0.307 24 S C -0.512 174.265 174.600 0.295 0.000 1.094 24 S CA -1.073 57.276 58.200 0.249 0.000 1.070 24 S CB 1.262 64.667 63.200 0.342 0.000 1.019 24 S HN 0.068 nan 8.310 nan 0.000 0.480 25 L N 3.081 124.316 121.223 0.020 0.000 2.381 25 L HA 0.643 4.983 4.340 0.000 0.000 0.274 25 L C -1.318 175.301 176.870 -0.418 0.000 0.988 25 L CA -0.621 54.230 54.840 0.018 0.000 0.824 25 L CB 1.134 43.234 42.059 0.069 0.000 1.263 25 L HN 0.657 nan 8.230 nan 0.000 0.410 26 F N 1.642 121.557 119.950 -0.059 0.000 2.546 26 F HA 0.627 5.154 4.527 0.000 0.000 0.320 26 F C -0.087 175.670 175.800 -0.072 0.000 1.076 26 F CA -1.178 56.781 58.000 -0.069 0.000 0.928 26 F CB 2.331 41.287 39.000 -0.074 0.000 1.189 26 F HN -0.014 nan 8.300 nan 0.000 0.465 27 V N 3.453 123.405 119.914 0.063 0.000 2.334 27 V HA 0.625 4.745 4.120 0.000 0.000 0.281 27 V C -0.563 175.609 176.094 0.129 0.000 1.016 27 V CA -0.758 61.610 62.300 0.113 0.000 0.832 27 V CB 1.062 32.930 31.823 0.074 0.000 0.999 27 V HN 0.604 nan 8.190 nan 0.000 0.439 28 V N 1.422 121.420 119.914 0.140 0.000 2.876 28 V HA 0.992 5.112 4.120 0.000 0.000 0.312 28 V C 0.278 176.413 176.094 0.068 0.000 1.085 28 V CA -0.674 61.680 62.300 0.090 0.000 0.945 28 V CB 2.012 33.874 31.823 0.064 0.000 1.017 28 V HN 0.824 nan 8.190 nan 0.000 0.428 29 G N 1.329 110.159 108.800 0.050 0.000 2.547 29 G HA2 0.492 4.452 3.960 0.000 0.000 0.327 29 G HA3 0.492 4.452 3.960 0.000 0.000 0.327 29 G C 0.268 175.193 174.900 0.042 0.000 1.118 29 G CA -0.234 44.892 45.100 0.043 0.000 1.022 29 G HN 0.866 nan 8.290 nan 0.000 0.464 30 V N 2.518 122.457 119.914 0.042 0.000 2.871 30 V HA -0.117 4.003 4.120 0.000 0.000 0.256 30 V C 2.404 178.541 176.094 0.071 0.000 1.082 30 V CA 1.832 64.163 62.300 0.053 0.000 1.105 30 V CB -0.084 31.763 31.823 0.041 0.000 0.713 30 V HN 0.804 nan 8.190 nan 0.000 0.473 31 D N 1.125 121.563 120.400 0.063 0.000 2.126 31 D HA -0.247 4.393 4.640 0.000 0.000 0.190 31 D C 1.913 178.278 176.300 0.108 0.000 1.001 31 D CA 2.004 56.043 54.000 0.064 0.000 0.841 31 D CB -0.053 40.778 40.800 0.051 0.000 0.949 31 D HN 0.403 nan 8.370 nan 0.000 0.446 32 N N -0.165 118.635 118.700 0.167 0.000 2.188 32 N HA -0.066 4.674 4.740 0.000 0.000 0.184 32 N C 0.147 175.900 175.510 0.404 0.000 1.018 32 N CA 0.481 53.737 53.050 0.343 0.000 0.858 32 N CB -0.175 38.502 38.487 0.318 0.000 0.989 32 N HN 0.161 nan 8.380 nan 0.000 0.426 33 V N 1.797 121.881 119.914 0.284 0.000 2.607 33 V HA 0.164 4.284 4.120 0.000 0.000 0.289 33 V C 1.003 177.104 176.094 0.012 0.000 1.053 33 V CA -0.853 61.563 62.300 0.194 0.000 0.996 33 V CB 1.388 33.311 31.823 0.167 0.000 0.995 33 V HN 0.235 nan 8.190 nan 0.000 0.476 34 S N 2.692 118.329 115.700 -0.105 0.000 2.641 34 S HA 0.134 4.604 4.470 0.000 0.000 0.261 34 S C 1.270 175.847 174.600 -0.040 0.000 1.257 34 S CA 0.246 58.381 58.200 -0.107 0.000 0.983 34 S CB 1.140 64.254 63.200 -0.143 0.000 0.990 34 S HN 1.198 nan 8.310 nan 0.000 0.572 35 S N -0.460 115.212 115.700 -0.047 0.000 2.548 35 S HA 0.104 4.574 4.470 0.000 0.000 0.215 35 S C 1.545 176.144 174.600 -0.002 0.000 0.976 35 S CA 0.089 58.271 58.200 -0.029 0.000 0.908 35 S CB -0.422 62.724 63.200 -0.089 0.000 0.781 35 S HN 0.745 nan 8.310 nan 0.000 0.519 36 Q N 1.009 120.801 119.800 -0.013 0.000 2.123 36 Q HA 0.001 4.341 4.340 0.000 0.000 0.199 36 Q C 2.349 178.365 176.000 0.026 0.000 0.966 36 Q CA 1.632 57.440 55.803 0.009 0.000 0.845 36 Q CB -0.113 28.618 28.738 -0.011 0.000 0.907 36 Q HN 0.728 nan 8.270 nan 0.000 0.439 37 Q N -0.695 119.114 119.800 0.013 0.000 2.046 37 Q HA -0.144 4.197 4.340 0.000 0.000 0.200 37 Q C 1.919 177.950 176.000 0.052 0.000 0.975 37 Q CA 0.963 56.783 55.803 0.029 0.000 0.836 37 Q CB -0.076 28.674 28.738 0.021 0.000 0.896 37 Q HN 0.317 nan 8.270 nan 0.000 0.428 38 M N -0.132 119.514 119.600 0.075 0.000 2.132 38 M HA -0.114 4.366 4.480 0.000 0.000 0.263 38 M C 1.826 178.193 176.300 0.111 0.000 1.065 38 M CA 1.749 57.112 55.300 0.104 0.000 1.122 38 M CB -0.866 31.831 32.600 0.161 0.000 1.365 38 M HN 0.217 nan 8.290 nan 0.000 0.411 39 H N -0.010 119.048 119.070 -0.021 0.000 2.353 39 H HA -0.080 4.476 4.556 0.000 0.000 0.300 39 H C 1.998 177.314 175.328 -0.021 0.000 1.090 39 H CA 1.743 57.776 56.048 -0.023 0.000 1.327 39 H CB -0.162 29.585 29.762 -0.024 0.000 1.383 39 H HN 0.474 nan 8.280 nan 0.000 0.508 40 E N -0.331 119.899 120.200 0.050 0.000 2.085 40 E HA -0.142 4.208 4.350 0.000 0.000 0.194 40 E C 2.274 178.862 176.600 -0.020 0.000 0.994 40 E CA 1.359 57.764 56.400 0.009 0.000 0.801 40 E CB -0.043 29.666 29.700 0.015 0.000 0.743 40 E HN 0.185 nan 8.360 nan 0.000 0.453 41 V N 1.055 120.958 119.914 -0.018 0.000 2.358 41 V HA -0.254 3.866 4.120 0.000 0.000 0.246 41 V C 2.164 178.213 176.094 -0.076 0.000 1.047 41 V CA 1.864 64.142 62.300 -0.036 0.000 1.035 41 V CB -0.418 31.393 31.823 -0.020 0.000 0.658 41 V HN 0.177 nan 8.190 nan 0.000 0.452 42 R N 0.142 120.574 120.500 -0.113 0.000 2.075 42 R HA -0.115 4.225 4.340 0.000 0.000 0.232 42 R C 2.366 178.580 176.300 -0.144 0.000 1.126 42 R CA 1.242 57.239 56.100 -0.172 0.000 0.963 42 R CB -0.380 29.756 30.300 -0.273 0.000 0.858 42 R HN 0.461 nan 8.270 nan 0.000 0.435 43 K N 0.924 121.256 120.400 -0.112 0.000 2.089 43 K HA -0.237 4.083 4.320 0.000 0.000 0.210 43 K C 1.961 178.526 176.600 -0.058 0.000 1.048 43 K CA 1.913 58.156 56.287 -0.073 0.000 0.926 43 K CB -0.116 32.359 32.500 -0.042 0.000 0.714 43 K HN 0.338 nan 8.250 nan 0.000 0.448 44 E N 0.744 120.909 120.200 -0.058 0.000 2.058 44 E HA -0.185 4.165 4.350 0.000 0.000 0.194 44 E C 2.124 178.686 176.600 -0.065 0.000 0.997 44 E CA 1.105 57.472 56.400 -0.054 0.000 0.801 44 E CB -0.146 29.521 29.700 -0.055 0.000 0.746 44 E HN 0.257 nan 8.360 nan 0.000 0.450 45 L N 0.451 121.622 121.223 -0.087 0.000 2.056 45 L HA -0.153 4.187 4.340 0.000 0.000 0.207 45 L C 2.595 179.419 176.870 -0.078 0.000 1.078 45 L CA 1.123 55.900 54.840 -0.104 0.000 0.749 45 L CB -0.400 41.577 42.059 -0.137 0.000 0.901 45 L HN 0.062 nan 8.230 nan 0.000 0.433 46 R N 0.031 120.490 120.500 -0.068 0.000 2.105 46 R HA -0.131 4.209 4.340 0.000 0.000 0.239 46 R C 2.386 178.681 176.300 -0.009 0.000 1.135 46 R CA 1.258 57.333 56.100 -0.041 0.000 0.967 46 R CB -0.708 29.557 30.300 -0.059 0.000 0.861 46 R HN 0.446 nan 8.270 nan 0.000 0.442 47 G N 1.103 109.896 108.800 -0.011 0.000 2.421 47 G HA2 -0.271 3.689 3.960 0.000 0.000 0.216 47 G HA3 -0.271 3.689 3.960 0.000 0.000 0.216 47 G C 1.355 176.266 174.900 0.018 0.000 1.171 47 G CA 0.594 45.697 45.100 0.005 0.000 0.775 47 G HN 0.271 nan 8.290 nan 0.000 0.543 48 R N 0.324 120.825 120.500 0.002 0.000 2.073 48 R HA 0.416 4.756 4.340 0.000 0.000 0.229 48 R C 0.771 177.097 176.300 0.044 0.000 1.120 48 R CA 0.963 57.070 56.100 0.013 0.000 0.967 48 R CB -0.243 30.047 30.300 -0.016 0.000 0.862 48 R HN 0.482 nan 8.270 nan 0.000 0.436 49 A N -0.669 122.156 122.820 0.009 0.000 2.613 49 A HA 0.346 4.666 4.320 0.000 0.000 0.303 49 A C -1.284 176.236 177.584 -0.106 0.000 0.915 49 A CA -0.873 51.149 52.037 -0.026 0.000 0.654 49 A CB 0.391 19.328 19.000 -0.104 0.000 1.280 49 A HN -0.066 nan 8.150 nan 0.000 0.407 50 V N 0.322 120.176 119.914 -0.101 0.000 3.103 50 V HA 0.803 4.923 4.120 0.000 0.000 0.318 50 V C -0.232 175.853 176.094 -0.015 0.000 1.114 50 V CA -0.559 61.736 62.300 -0.009 0.000 1.020 50 V CB 2.063 33.959 31.823 0.122 0.000 1.085 50 V HN 1.110 nan 8.190 nan 0.000 0.446 51 V N 3.097 122.962 119.914 -0.082 0.000 2.680 51 V HA 0.642 4.762 4.120 0.000 0.000 0.309 51 V C -0.473 175.561 176.094 -0.100 0.000 1.052 51 V CA -0.395 61.780 62.300 -0.208 0.000 0.908 51 V CB 1.691 33.395 31.823 -0.198 0.000 1.001 51 V HN 0.619 nan 8.190 nan 0.000 0.431 52 L N 2.876 124.057 121.223 -0.069 0.000 2.389 52 L HA 0.637 4.977 4.340 0.000 0.000 0.249 52 L C -0.663 176.144 176.870 -0.105 0.000 1.083 52 L CA -0.697 54.146 54.840 0.006 0.000 0.876 52 L CB 2.223 44.337 42.059 0.091 0.000 1.489 52 L HN 0.530 nan 8.230 nan 0.000 0.412 53 M N 0.707 120.200 119.600 -0.179 0.000 2.300 53 M HA 0.731 5.211 4.480 0.000 0.000 0.348 53 M C -0.553 175.524 176.300 -0.372 0.000 1.151 53 M CA 0.006 55.137 55.300 -0.282 0.000 1.046 53 M CB 1.238 33.642 32.600 -0.327 0.000 1.647 53 M HN 0.749 nan 8.290 nan 0.000 0.451 54 G N 4.282 112.851 108.800 -0.385 0.000 2.430 54 G HA2 0.334 4.294 3.960 0.000 0.000 0.300 54 G HA3 0.334 4.294 3.960 0.000 0.000 0.300 54 G C -1.316 173.424 174.900 -0.266 0.000 1.330 54 G CA -0.580 44.298 45.100 -0.370 0.000 0.813 54 G HN 0.685 nan 8.290 nan 0.000 0.487 55 K N -0.738 119.538 120.400 -0.207 0.000 4.623 55 K HA 0.288 4.608 4.320 0.000 0.000 0.211 55 K C 1.363 177.919 176.600 -0.073 0.000 1.111 55 K CA -0.547 55.675 56.287 -0.107 0.000 1.955 55 K CB -0.130 32.342 32.500 -0.047 0.000 2.808 55 K HN 0.278 nan 8.250 nan 0.000 0.599 56 N N 1.798 120.484 118.700 -0.022 0.000 2.309 56 N HA -0.121 4.619 4.740 0.000 0.000 0.182 56 N C 1.800 177.308 175.510 -0.003 0.000 1.018 56 N CA 1.839 54.901 53.050 0.020 0.000 0.876 56 N CB -0.351 38.174 38.487 0.063 0.000 0.972 56 N HN 0.550 nan 8.380 nan 0.000 0.434 57 T N -0.842 113.629 114.554 -0.139 0.000 2.849 57 T HA -0.125 4.225 4.350 0.000 0.000 0.270 57 T C 1.924 176.413 174.700 -0.351 0.000 1.066 57 T CA 0.768 62.595 62.100 -0.456 0.000 1.130 57 T CB -0.059 68.166 68.868 -1.072 0.000 0.864 57 T HN -0.079 nan 8.240 nan 0.000 0.481 58 M N 1.388 120.812 119.600 -0.294 0.000 2.067 58 M HA 0.118 4.598 4.480 0.000 0.000 0.260 58 M C 0.987 177.346 176.300 0.099 0.000 1.069 58 M CA 0.653 55.747 55.300 -0.343 0.000 1.117 58 M CB -1.157 31.104 32.600 -0.564 0.000 1.334 58 M HN 0.110 nan 8.290 nan 0.000 0.407 59 V N 2.268 122.256 119.914 0.123 0.000 2.390 59 V HA 0.079 4.199 4.120 0.000 0.000 0.260 59 V C 1.015 177.208 176.094 0.166 0.000 1.043 59 V CA 0.297 62.705 62.300 0.180 0.000 1.047 59 V CB -0.385 31.508 31.823 0.116 0.000 1.066 59 V HN 0.464 nan 8.190 nan 0.000 0.481 60 R N 3.079 123.690 120.500 0.184 0.000 2.583 60 R HA 0.013 4.353 4.340 0.000 0.000 0.051 60 R C 1.378 177.777 176.300 0.164 0.000 0.501 60 R CA -0.159 56.059 56.100 0.196 0.000 0.740 60 R CB -0.072 30.405 30.300 0.295 0.000 0.857 60 R HN 0.604 nan 8.270 nan 0.000 0.591 61 R N 0.150 120.724 120.500 0.123 0.000 2.193 61 R HA 0.018 4.358 4.340 0.000 0.000 0.229 61 R C 2.044 178.273 176.300 -0.117 0.000 1.110 61 R CA 1.459 57.565 56.100 0.010 0.000 0.988 61 R CB -0.001 30.237 30.300 -0.104 0.000 0.871 61 R HN 0.140 nan 8.270 nan 0.000 0.458 62 A N 1.624 124.361 122.820 -0.139 0.000 1.908 62 A HA -0.150 4.170 4.320 0.000 0.000 0.218 62 A C 2.143 179.387 177.584 -0.567 0.000 1.181 62 A CA 1.229 53.034 52.037 -0.386 0.000 0.627 62 A CB -0.428 18.449 19.000 -0.206 0.000 0.818 62 A HN 0.179 nan 8.150 nan 0.000 0.445 63 I N -0.926 119.604 120.570 -0.066 0.000 2.315 63 I HA -0.251 3.919 4.170 0.000 0.000 0.248 63 I C 2.755 178.940 176.117 0.113 0.000 1.117 63 I CA 1.247 62.650 61.300 0.171 0.000 1.404 63 I CB -0.400 37.740 38.000 0.235 0.000 1.071 63 I HN 0.341 nan 8.210 nan 0.000 0.419 64 R N 0.711 121.239 120.500 0.046 0.000 2.081 64 R HA -0.101 4.239 4.340 0.000 0.000 0.235 64 R C 2.438 178.732 176.300 -0.010 0.000 1.131 64 R CA 1.506 57.629 56.100 0.037 0.000 0.960 64 R CB -0.826 29.500 30.300 0.043 0.000 0.856 64 R HN 0.409 nan 8.270 nan 0.000 0.436 65 G N 0.728 109.461 108.800 -0.112 0.000 2.422 65 G HA2 -0.232 3.728 3.960 0.000 0.000 0.218 65 G HA3 -0.232 3.728 3.960 0.000 0.000 0.218 65 G C 1.049 175.921 174.900 -0.048 0.000 1.146 65 G CA 0.441 45.456 45.100 -0.142 0.000 0.769 65 G HN 0.131 nan 8.290 nan 0.000 0.547 66 F N 0.776 120.739 119.950 0.022 0.000 2.186 66 F HA 0.123 4.650 4.527 0.000 0.000 0.299 66 F C 2.612 178.415 175.800 0.005 0.000 1.090 66 F CA 0.249 58.255 58.000 0.009 0.000 1.307 66 F CB -0.549 38.460 39.000 0.014 0.000 1.019 66 F HN 0.038 nan 8.300 nan 0.000 0.489 67 L N -0.760 120.579 121.223 0.194 0.000 2.083 67 L HA -0.155 4.185 4.340 0.000 0.000 0.209 67 L C 1.643 178.557 176.870 0.074 0.000 1.083 67 L CA 1.106 56.014 54.840 0.112 0.000 0.752 67 L CB -0.782 41.327 42.059 0.084 0.000 0.899 67 L HN 0.167 nan 8.230 nan 0.000 0.433 68 S N -2.045 113.692 115.700 0.062 0.000 2.623 68 S HA 0.306 4.776 4.470 0.000 0.000 0.287 68 S C -0.488 174.140 174.600 0.047 0.000 1.123 68 S CA -0.907 57.316 58.200 0.038 0.000 1.016 68 S CB 1.109 64.320 63.200 0.019 0.000 1.233 68 S HN -0.006 nan 8.310 nan 0.000 0.512 69 D N 0.395 120.813 120.400 0.031 0.000 2.462 69 D HA 0.656 5.296 4.640 0.000 0.000 0.245 69 D C -0.056 176.253 176.300 0.016 0.000 1.122 69 D CA -0.196 53.823 54.000 0.030 0.000 0.864 69 D CB 1.340 42.156 40.800 0.027 0.000 1.098 69 D HN 0.449 nan 8.370 nan 0.000 0.541 70 L N 1.446 122.671 121.223 0.003 0.000 2.846 70 L HA 0.308 4.648 4.340 0.000 0.000 0.165 70 L C -2.166 174.688 176.870 -0.027 0.000 1.472 70 L CA -0.465 54.368 54.840 -0.011 0.000 0.982 70 L CB -0.025 42.020 42.059 -0.024 0.000 1.830 70 L HN 0.238 nan 8.230 nan 0.000 0.515 71 P HA 0.563 nan 4.420 nan 0.000 0.342 71 P C -1.693 175.567 177.300 -0.067 0.000 1.171 71 P CA 0.027 63.092 63.100 -0.058 0.000 0.822 71 P CB 2.954 34.581 31.700 -0.121 0.000 1.376 72 D N -3.496 116.903 120.400 -0.003 0.000 3.309 72 D HA 0.366 5.006 4.640 0.000 0.000 0.335 72 D C 0.478 176.882 176.300 0.174 0.000 1.393 72 D CA -0.461 53.606 54.000 0.111 0.000 0.963 72 D CB -0.126 40.778 40.800 0.174 0.000 1.431 72 D HN 0.327 nan 8.370 nan 0.000 0.583 73 F N -0.157 119.764 119.950 -0.049 0.000 2.570 73 F HA -0.403 4.124 4.527 0.000 0.000 0.658 73 F C 1.896 177.698 175.800 0.004 0.000 0.496 73 F CA 1.990 59.991 58.000 0.001 0.000 0.720 73 F CB -1.007 38.016 39.000 0.040 0.000 1.575 73 F HN 0.363 nan 8.300 nan 0.000 0.257 74 E N 0.981 121.289 120.200 0.179 0.000 2.208 74 E HA -0.069 4.281 4.350 0.000 0.000 0.193 74 E C 0.613 177.264 176.600 0.086 0.000 0.988 74 E CA 0.799 57.266 56.400 0.113 0.000 0.828 74 E CB -0.095 29.654 29.700 0.082 0.000 0.763 74 E HN 0.382 nan 8.360 nan 0.000 0.478 75 K N 0.719 121.173 120.400 0.091 0.000 2.344 75 K HA -0.012 4.308 4.320 0.000 0.000 0.260 75 K C 1.280 177.940 176.600 0.099 0.000 0.988 75 K CA -0.237 56.131 56.287 0.135 0.000 0.909 75 K CB 0.642 33.246 32.500 0.174 0.000 0.968 75 K HN -0.004 nan 8.250 nan 0.000 0.505 76 L N 0.623 121.936 121.223 0.151 0.000 1.976 76 L HA -0.084 4.256 4.340 0.000 0.000 0.209 76 L C 0.671 177.480 176.870 -0.103 0.000 1.071 76 L CA 1.226 56.097 54.840 0.052 0.000 0.746 76 L CB -0.159 41.988 42.059 0.148 0.000 0.890 76 L HN 0.428 nan 8.230 nan 0.000 0.432 77 L N -0.361 120.697 121.223 -0.274 0.000 2.710 77 L HA 0.273 4.613 4.340 0.000 0.000 0.262 77 L C -2.579 174.065 176.870 -0.376 0.000 0.940 77 L CA -1.595 53.044 54.840 -0.335 0.000 0.944 77 L CB 2.319 44.107 42.059 -0.450 0.000 1.348 77 L HN -0.179 nan 8.230 nan 0.000 0.425 78 P HA 0.057 nan 4.420 nan 0.000 0.260 78 P C 0.467 177.797 177.300 0.051 0.000 1.207 78 P CA 0.218 63.339 63.100 0.035 0.000 0.780 78 P CB 0.090 31.796 31.700 0.010 0.000 0.789 79 F N 1.434 121.409 119.950 0.041 0.000 2.641 79 F HA -0.083 4.444 4.527 0.000 0.000 0.298 79 F C 1.431 177.254 175.800 0.037 0.000 1.146 79 F CA 0.059 58.076 58.000 0.028 0.000 1.464 79 F CB -0.080 38.928 39.000 0.014 0.000 1.101 79 F HN 0.059 nan 8.300 nan 0.000 0.585 80 V N 1.532 121.567 119.914 0.201 0.000 2.814 80 V HA -0.096 4.024 4.120 0.000 0.000 0.307 80 V C 0.241 176.398 176.094 0.105 0.000 1.089 80 V CA 0.202 62.600 62.300 0.163 0.000 1.212 80 V CB 0.377 32.297 31.823 0.162 0.000 0.912 80 V HN 0.196 nan 8.190 nan 0.000 0.497 81 K N 1.983 122.439 120.400 0.093 0.000 2.409 81 K HA 0.619 4.939 4.320 0.000 0.000 0.252 81 K C 0.180 176.809 176.600 0.048 0.000 1.036 81 K CA -0.672 55.652 56.287 0.062 0.000 0.871 81 K CB 1.552 34.089 32.500 0.061 0.000 1.374 81 K HN 0.811 nan 8.250 nan 0.000 0.459 82 G N 1.100 109.919 108.800 0.032 0.000 2.340 82 G HA2 0.088 4.048 3.960 0.000 0.000 0.245 82 G HA3 0.088 4.048 3.960 0.000 0.000 0.245 82 G C -0.049 174.868 174.900 0.028 0.000 1.294 82 G CA 0.133 45.248 45.100 0.025 0.000 0.896 82 G HN 0.752 nan 8.290 nan 0.000 0.522 83 N N -0.123 118.590 118.700 0.021 0.000 3.148 83 N HA -0.158 4.582 4.740 0.000 0.000 0.247 83 N C -0.441 175.083 175.510 0.024 0.000 1.124 83 N CA 0.324 53.384 53.050 0.017 0.000 0.685 83 N CB -1.355 37.145 38.487 0.021 0.000 1.075 83 N HN 0.394 nan 8.380 nan 0.000 0.565 84 V N 0.017 119.946 119.914 0.025 0.000 2.612 84 V HA 0.884 5.004 4.120 0.000 0.000 0.301 84 V C 1.099 177.197 176.094 0.006 0.000 1.046 84 V CA -0.048 62.283 62.300 0.051 0.000 0.946 84 V CB 1.949 33.837 31.823 0.108 0.000 1.003 84 V HN 0.374 nan 8.190 nan 0.000 0.459 85 G N 2.427 111.252 108.800 0.042 0.000 2.600 85 G HA2 0.732 4.692 3.960 0.000 0.000 0.303 85 G HA3 0.732 4.692 3.960 0.000 0.000 0.303 85 G C -1.325 173.698 174.900 0.204 0.000 1.253 85 G CA -0.591 44.502 45.100 -0.012 0.000 0.974 85 G HN 0.481 nan 8.290 nan 0.000 0.483 86 F N 0.439 120.278 119.950 -0.186 0.000 2.482 86 F HA 0.466 4.993 4.527 0.000 0.000 0.331 86 F C -0.204 175.196 175.800 -0.666 0.000 1.115 86 F CA -1.092 56.715 58.000 -0.322 0.000 0.955 86 F CB 2.736 41.562 39.000 -0.290 0.000 1.136 86 F HN 0.045 nan 8.300 nan 0.000 0.452 87 V N 4.343 124.086 119.914 -0.285 0.000 2.384 87 V HA 0.336 4.456 4.120 0.000 0.000 0.287 87 V C -0.618 175.305 176.094 -0.284 0.000 1.020 87 V CA -0.697 61.399 62.300 -0.339 0.000 0.850 87 V CB 1.092 32.841 31.823 -0.123 0.000 0.987 87 V HN 0.439 nan 8.190 nan 0.000 0.436 88 F N 2.671 122.634 119.950 0.021 0.000 2.469 88 F HA 0.836 5.363 4.527 0.000 0.000 0.332 88 F C 0.581 176.131 175.800 -0.417 0.000 1.103 88 F CA -0.545 57.413 58.000 -0.070 0.000 0.979 88 F CB 2.117 41.066 39.000 -0.085 0.000 1.137 88 F HN 0.528 nan 8.300 nan 0.000 0.463 89 T N -1.493 113.029 114.554 -0.053 0.000 2.853 89 T HA 0.285 4.635 4.350 0.000 0.000 0.311 89 T C 0.164 175.012 174.700 0.247 0.000 1.307 89 T CA -1.046 61.011 62.100 -0.071 0.000 1.019 89 T CB 1.675 70.547 68.868 0.007 0.000 1.264 89 T HN 0.375 nan 8.240 nan 0.000 0.497 90 N N 0.479 119.341 118.700 0.270 0.000 2.300 90 N HA -0.008 4.732 4.740 0.000 0.000 0.179 90 N C 0.158 175.761 175.510 0.154 0.000 1.016 90 N CA 0.605 53.804 53.050 0.248 0.000 0.876 90 N CB -0.022 38.586 38.487 0.201 0.000 0.979 90 N HN 0.704 nan 8.380 nan 0.000 0.432 91 E N 2.750 123.008 120.200 0.097 0.000 2.417 91 E HA 0.054 4.404 4.350 0.000 0.000 0.261 91 E C -2.103 174.538 176.600 0.069 0.000 1.000 91 E CA -1.292 55.132 56.400 0.039 0.000 0.919 91 E CB 0.374 30.046 29.700 -0.047 0.000 0.955 91 E HN 0.251 nan 8.360 nan 0.000 0.455 92 P HA -0.050 nan 4.420 nan 0.000 0.272 92 P C 0.654 177.995 177.300 0.067 0.000 1.230 92 P CA -0.018 63.121 63.100 0.065 0.000 0.788 92 P CB 0.861 32.577 31.700 0.026 0.000 0.949 93 L N 0.821 122.091 121.223 0.078 0.000 2.046 93 L HA -0.166 4.174 4.340 0.000 0.000 0.208 93 L C 2.591 179.488 176.870 0.045 0.000 1.077 93 L CA 2.503 57.423 54.840 0.132 0.000 0.747 93 L CB -1.747 40.240 42.059 -0.121 0.000 0.896 93 L HN 0.490 nan 8.230 nan 0.000 0.432 94 T N -3.015 111.516 114.554 -0.038 0.000 2.812 94 T HA -0.139 4.211 4.350 0.000 0.000 0.264 94 T C 1.628 176.302 174.700 -0.044 0.000 1.042 94 T CA 0.984 63.052 62.100 -0.053 0.000 1.140 94 T CB -0.288 68.542 68.868 -0.064 0.000 0.870 94 T HN 0.363 nan 8.240 nan 0.000 0.445 95 E N 0.911 121.084 120.200 -0.044 0.000 2.106 95 E HA 0.033 4.383 4.350 0.000 0.000 0.192 95 E C 2.219 178.763 176.600 -0.094 0.000 0.984 95 E CA 0.934 57.301 56.400 -0.055 0.000 0.806 95 E CB -0.298 29.375 29.700 -0.045 0.000 0.750 95 E HN 0.513 nan 8.360 nan 0.000 0.458 96 I N 1.175 121.657 120.570 -0.146 0.000 2.252 96 I HA -0.281 3.889 4.170 0.000 0.000 0.245 96 I C 2.084 178.063 176.117 -0.230 0.000 1.102 96 I CA 1.240 62.368 61.300 -0.286 0.000 1.385 96 I CB -0.074 37.530 38.000 -0.660 0.000 1.064 96 I HN 0.027 nan 8.210 nan 0.000 0.414 97 K N 0.635 120.957 120.400 -0.129 0.000 2.057 97 K HA -0.148 4.172 4.320 0.000 0.000 0.207 97 K C 1.850 178.411 176.600 -0.064 0.000 1.049 97 K CA 1.430 57.674 56.287 -0.071 0.000 0.931 97 K CB -0.225 32.260 32.500 -0.025 0.000 0.714 97 K HN 0.265 nan 8.250 nan 0.000 0.440 98 N N 0.530 119.195 118.700 -0.059 0.000 2.166 98 N HA -0.126 4.614 4.740 0.000 0.000 0.186 98 N C 1.863 177.342 175.510 -0.051 0.000 1.019 98 N CA 0.995 54.018 53.050 -0.045 0.000 0.856 98 N CB -0.417 38.048 38.487 -0.037 0.000 0.993 98 N HN -0.047 nan 8.380 nan 0.000 0.426 99 V N 1.879 121.751 119.914 -0.071 0.000 2.261 99 V HA -0.177 3.943 4.120 0.000 0.000 0.246 99 V C 2.287 178.342 176.094 -0.065 0.000 1.047 99 V CA 1.335 63.594 62.300 -0.070 0.000 1.015 99 V CB -0.335 31.430 31.823 -0.096 0.000 0.642 99 V HN 0.203 nan 8.190 nan 0.000 0.446 100 I N -0.683 119.836 120.570 -0.085 0.000 2.193 100 I HA -0.148 4.022 4.170 0.000 0.000 0.240 100 I C 2.331 178.423 176.117 -0.040 0.000 1.084 100 I CA 1.120 62.377 61.300 -0.071 0.000 1.365 100 I CB -0.403 37.538 38.000 -0.097 0.000 1.064 100 I HN 0.127 nan 8.210 nan 0.000 0.410 101 V N 0.761 120.651 119.914 -0.039 0.000 2.358 101 V HA -0.235 3.886 4.120 0.000 0.000 0.246 101 V C 2.697 178.780 176.094 -0.018 0.000 1.047 101 V CA 2.152 64.436 62.300 -0.026 0.000 1.035 101 V CB -0.723 31.085 31.823 -0.024 0.000 0.658 101 V HN 0.582 nan 8.190 nan 0.000 0.452 102 S N 0.485 116.173 115.700 -0.020 0.000 2.368 102 S HA -0.073 4.397 4.470 0.000 0.000 0.224 102 S C 0.974 175.571 174.600 -0.005 0.000 1.029 102 S CA 0.911 59.104 58.200 -0.012 0.000 0.988 102 S CB -0.444 62.747 63.200 -0.014 0.000 0.838 102 S HN 0.605 nan 8.310 nan 0.000 0.462 103 N N 2.332 121.028 118.700 -0.008 0.000 2.589 103 N HA 0.400 5.140 4.740 0.000 0.000 0.232 103 N C -0.829 174.689 175.510 0.013 0.000 1.015 103 N CA -0.055 52.996 53.050 0.002 0.000 0.931 103 N CB 1.087 39.570 38.487 -0.006 0.000 1.150 103 N HN 0.430 nan 8.380 nan 0.000 0.512 104 R N 0.313 120.832 120.500 0.033 0.000 2.832 104 R HA 0.628 4.968 4.340 0.000 0.000 0.271 104 R C -0.379 175.972 176.300 0.086 0.000 0.996 104 R CA -0.875 55.263 56.100 0.063 0.000 0.977 104 R CB 1.801 32.136 30.300 0.059 0.000 1.168 104 R HN 0.094 nan 8.270 nan 0.000 0.482 105 V N 1.451 121.441 119.914 0.128 0.000 2.713 105 V HA 0.480 4.600 4.120 0.000 0.000 0.307 105 V C 0.495 176.726 176.094 0.229 0.000 1.052 105 V CA -0.778 61.597 62.300 0.125 0.000 0.967 105 V CB 1.613 33.481 31.823 0.077 0.000 1.019 105 V HN 0.958 nan 8.190 nan 0.000 0.459 106 A N 2.216 125.147 122.820 0.185 0.000 2.310 106 A HA 0.892 5.212 4.320 0.000 0.000 0.260 106 A C 0.301 177.961 177.584 0.127 0.000 1.112 106 A CA 0.517 52.706 52.037 0.254 0.000 0.804 106 A CB 0.416 19.492 19.000 0.127 0.000 1.081 106 A HN 2.123 nan 8.150 nan 0.000 0.499 107 A N -0.733 122.137 122.820 0.084 0.000 2.441 107 A HA 0.644 4.964 4.320 0.000 0.000 0.295 107 A C -3.266 174.285 177.584 -0.054 0.000 0.992 107 A CA -0.686 51.187 52.037 -0.274 0.000 0.603 107 A CB 0.068 18.479 19.000 -0.981 0.000 1.385 107 A HN 0.664 nan 8.150 nan 0.000 0.470 108 P HA 0.568 nan 4.420 nan 0.000 0.284 108 P C 0.003 177.411 177.300 0.181 0.000 1.258 108 P CA 0.253 63.372 63.100 0.033 0.000 0.824 108 P CB 1.471 33.164 31.700 -0.012 0.000 1.038 109 A N 3.609 126.564 122.820 0.225 0.000 2.327 109 A HA 0.400 4.720 4.320 0.000 0.000 0.255 109 A C 0.332 178.030 177.584 0.191 0.000 1.099 109 A CA -0.133 52.105 52.037 0.334 0.000 0.801 109 A CB 0.089 19.299 19.000 0.349 0.000 1.062 109 A HN 0.525 nan 8.150 nan 0.000 0.496 110 R N -0.566 120.042 120.500 0.180 0.000 2.807 110 R HA 0.575 4.915 4.340 0.000 0.000 0.276 110 R C -0.460 175.887 176.300 0.079 0.000 0.979 110 R CA -0.552 55.610 56.100 0.104 0.000 0.928 110 R CB 2.079 32.436 30.300 0.094 0.000 1.191 110 R HN 0.862 nan 8.270 nan 0.000 0.471 111 A N 0.767 123.614 122.820 0.045 0.000 2.520 111 A HA 0.420 4.740 4.320 0.000 0.000 0.245 111 A C 1.209 178.808 177.584 0.025 0.000 1.072 111 A CA 0.981 53.035 52.037 0.027 0.000 0.761 111 A CB -0.423 18.581 19.000 0.006 0.000 1.004 111 A HN 0.982 nan 8.150 nan 0.000 0.499 112 G N 0.746 109.558 108.800 0.021 0.000 2.179 112 G HA2 0.136 4.096 3.960 0.000 0.000 0.260 112 G HA3 0.136 4.096 3.960 0.000 0.000 0.260 112 G C 0.534 175.444 174.900 0.017 0.000 0.977 112 G CA 0.484 45.593 45.100 0.015 0.000 0.641 112 G HN 2.144 nan 8.290 nan 0.000 0.533 113 A N -0.307 122.530 122.820 0.029 0.000 2.302 113 A HA 0.766 5.086 4.320 0.000 0.000 0.285 113 A C 0.493 178.082 177.584 0.008 0.000 1.105 113 A CA 0.021 52.073 52.037 0.025 0.000 0.816 113 A CB 1.337 20.366 19.000 0.049 0.000 1.067 113 A HN 1.084 nan 8.150 nan 0.000 0.489 114 V N 1.863 121.766 119.914 -0.018 0.000 2.530 114 V HA 0.407 4.528 4.120 0.000 0.000 0.282 114 V C 1.010 177.058 176.094 -0.077 0.000 1.048 114 V CA -0.036 62.242 62.300 -0.037 0.000 0.997 114 V CB 0.880 32.675 31.823 -0.046 0.000 0.987 114 V HN 1.081 nan 8.190 nan 0.000 0.477 115 A N 8.494 131.273 122.820 -0.068 0.000 2.492 115 A HA 0.366 4.686 4.320 0.000 0.000 0.254 115 A C -0.761 176.676 177.584 -0.245 0.000 1.091 115 A CA -0.839 51.119 52.037 -0.131 0.000 0.768 115 A CB 0.042 19.039 19.000 -0.005 0.000 1.028 115 A HN 0.749 nan 8.150 nan 0.000 0.498 116 P HA -0.010 nan 4.420 nan 0.000 0.225 116 P C 0.121 177.261 177.300 -0.267 0.000 1.156 116 P CA 1.104 63.956 63.100 -0.414 0.000 0.787 116 P CB 0.399 31.736 31.700 -0.605 0.000 0.802 117 E N -1.114 118.958 120.200 -0.213 0.000 2.454 117 E HA 0.211 4.561 4.350 0.000 0.000 0.279 117 E C -1.004 175.670 176.600 0.123 0.000 1.029 117 E CA -0.916 55.487 56.400 0.005 0.000 0.831 117 E CB 0.959 30.733 29.700 0.122 0.000 1.405 117 E HN -0.088 nan 8.360 nan 0.000 0.463 118 D N 1.233 121.732 120.400 0.165 0.000 2.414 118 D HA 0.173 4.813 4.640 0.000 0.000 0.242 118 D C -0.231 176.235 176.300 0.276 0.000 1.129 118 D CA 0.698 54.797 54.000 0.165 0.000 0.885 118 D CB 0.744 41.644 40.800 0.167 0.000 1.198 118 D HN 0.231 nan 8.370 nan 0.000 0.437 119 I N 1.407 122.078 120.570 0.167 0.000 2.441 119 I HA 0.360 4.530 4.170 0.000 0.000 0.295 119 I C -0.616 175.597 176.117 0.161 0.000 0.994 119 I CA -0.735 60.689 61.300 0.206 0.000 1.144 119 I CB 1.232 39.332 38.000 0.166 0.000 1.314 119 I HN 0.223 nan 8.210 nan 0.000 0.445 120 W N 4.255 125.574 121.300 0.031 0.000 2.962 120 W HA 0.673 5.333 4.660 0.000 0.000 0.341 120 W C -1.088 175.434 176.519 0.005 0.000 1.155 120 W CA -0.554 56.802 57.345 0.019 0.000 1.165 120 W CB 1.602 31.069 29.460 0.011 0.000 1.435 120 W HN -0.030 nan 8.180 nan 0.000 0.546 121 V N 2.227 122.311 119.914 0.283 0.000 2.680 121 V HA 0.547 4.668 4.120 0.000 0.000 0.309 121 V C -0.021 176.175 176.094 0.171 0.000 1.052 121 V CA -1.427 60.968 62.300 0.159 0.000 0.908 121 V CB 1.808 33.688 31.823 0.095 0.000 1.001 121 V HN 0.455 nan 8.190 nan 0.000 0.431 122 R N 1.845 122.396 120.500 0.085 0.000 2.528 122 R HA 0.734 5.074 4.340 0.000 0.000 0.271 122 R C 0.068 176.383 176.300 0.025 0.000 1.056 122 R CA -0.337 55.791 56.100 0.046 0.000 1.117 122 R CB 1.032 31.331 30.300 -0.001 0.000 1.085 122 R HN 0.844 nan 8.270 nan 0.000 0.530 123 A N 1.353 124.184 122.820 0.019 0.000 2.351 123 A HA 0.562 4.882 4.320 0.000 0.000 0.257 123 A C -0.221 177.351 177.584 -0.020 0.000 1.087 123 A CA -0.203 51.832 52.037 -0.003 0.000 0.798 123 A CB 0.622 19.624 19.000 0.003 0.000 1.033 123 A HN 0.485 nan 8.150 nan 0.000 0.488 124 V N 0.495 120.390 119.914 -0.032 0.000 2.241 124 V HA -0.108 4.012 4.120 0.000 0.000 0.331 124 V C -1.221 174.844 176.094 -0.048 0.000 1.787 124 V CA -1.181 61.099 62.300 -0.034 0.000 0.805 124 V CB 0.302 32.109 31.823 -0.028 0.000 1.153 124 V HN 1.084 nan 8.190 nan 0.000 0.222 125 N N 1.594 120.269 118.700 -0.041 0.000 2.497 125 N HA 0.384 5.124 4.740 0.000 0.000 0.271 125 N C 1.051 176.531 175.510 -0.050 0.000 1.142 125 N CA 0.472 53.496 53.050 -0.044 0.000 0.965 125 N CB 1.498 39.969 38.487 -0.027 0.000 1.077 125 N HN 1.020 nan 8.380 nan 0.000 0.462 126 T N -0.985 113.528 114.554 -0.068 0.000 2.904 126 T HA 0.073 4.423 4.350 0.000 0.000 0.267 126 T C 1.343 176.027 174.700 -0.027 0.000 1.059 126 T CA 0.863 62.921 62.100 -0.070 0.000 1.137 126 T CB -0.320 68.472 68.868 -0.126 0.000 0.879 126 T HN 0.668 nan 8.240 nan 0.000 0.467 127 G N 0.980 109.769 108.800 -0.018 0.000 2.175 127 G HA2 -0.175 3.785 3.960 0.000 0.000 0.244 127 G HA3 -0.175 3.785 3.960 0.000 0.000 0.244 127 G C 0.030 174.937 174.900 0.012 0.000 0.982 127 G CA 0.155 45.254 45.100 -0.003 0.000 0.641 127 G HN 0.486 nan 8.290 nan 0.000 0.527 128 M N 1.112 120.725 119.600 0.021 0.000 2.314 128 M HA 0.465 4.945 4.480 0.000 0.000 0.342 128 M C 0.819 177.146 176.300 0.045 0.000 1.171 128 M CA -0.611 54.716 55.300 0.046 0.000 1.098 128 M CB 0.840 33.491 32.600 0.086 0.000 1.559 128 M HN 0.280 nan 8.290 nan 0.000 0.459 129 E N 2.620 122.847 120.200 0.046 0.000 2.376 129 E HA 0.277 4.627 4.350 0.000 0.000 0.254 129 E C -2.082 174.547 176.600 0.047 0.000 1.213 129 E CA -1.518 54.904 56.400 0.037 0.000 0.945 129 E CB 0.022 29.741 29.700 0.030 0.000 1.057 129 E HN 0.364 nan 8.360 nan 0.000 0.479 130 P HA 0.100 nan 4.420 nan 0.000 0.268 130 P C -0.420 176.904 177.300 0.039 0.000 1.204 130 P CA 0.182 63.304 63.100 0.037 0.000 0.768 130 P CB 1.020 32.733 31.700 0.022 0.000 0.842 131 G N 1.976 110.803 108.800 0.044 0.000 2.529 131 G HA2 0.181 4.141 3.960 0.000 0.000 0.238 131 G HA3 0.181 4.141 3.960 0.000 0.000 0.238 131 G C -1.269 173.635 174.900 0.006 0.000 1.207 131 G CA -0.697 44.420 45.100 0.029 0.000 0.928 131 G HN 0.282 nan 8.290 nan 0.000 0.495 132 K N 1.886 122.266 120.400 -0.034 0.000 2.110 132 K HA 0.231 4.551 4.320 0.000 0.000 0.260 132 K C 1.521 178.103 176.600 -0.029 0.000 1.126 132 K CA 0.504 56.692 56.287 -0.165 0.000 1.005 132 K CB 0.406 32.651 32.500 -0.425 0.000 1.336 132 K HN 0.560 nan 8.250 nan 0.000 0.369 133 T N -2.672 111.922 114.554 0.068 0.000 2.951 133 T HA -0.165 4.185 4.350 0.000 0.000 0.268 133 T C 2.027 176.850 174.700 0.205 0.000 1.073 133 T CA 1.274 63.519 62.100 0.241 0.000 1.134 133 T CB -0.066 68.898 68.868 0.160 0.000 0.884 133 T HN 0.395 nan 8.240 nan 0.000 0.479 134 S N 1.344 117.044 115.700 0.000 0.000 2.400 134 S HA -0.106 4.364 4.470 0.000 0.000 0.232 134 S C 1.668 176.280 174.600 0.019 0.000 1.025 134 S CA 0.663 58.838 58.200 -0.042 0.000 0.993 134 S CB -1.060 62.043 63.200 -0.162 0.000 0.808 134 S HN 0.369 nan 8.310 nan 0.000 0.478 135 F N 1.630 121.515 119.950 -0.109 0.000 2.134 135 F HA 0.128 4.655 4.527 0.000 0.000 0.299 135 F C 1.995 177.678 175.800 -0.195 0.000 1.097 135 F CA 0.057 57.928 58.000 -0.215 0.000 1.264 135 F CB -1.132 37.623 39.000 -0.409 0.000 1.001 135 F HN 0.157 nan 8.300 nan 0.000 0.479 136 F N 0.307 120.383 119.950 0.209 0.000 2.134 136 F HA -0.216 4.311 4.527 0.000 0.000 0.299 136 F C 2.434 178.282 175.800 0.081 0.000 1.097 136 F CA 1.328 59.396 58.000 0.114 0.000 1.264 136 F CB -1.375 37.677 39.000 0.086 0.000 1.001 136 F HN 0.029 nan 8.300 nan 0.000 0.479 137 Q N 0.019 119.970 119.800 0.252 0.000 2.170 137 Q HA -0.123 4.217 4.340 0.000 0.000 0.203 137 Q C 2.504 178.570 176.000 0.109 0.000 0.976 137 Q CA 1.234 57.126 55.803 0.148 0.000 0.858 137 Q CB -0.505 28.295 28.738 0.103 0.000 0.907 137 Q HN 0.445 nan 8.270 nan 0.000 0.433 138 A N 1.131 124.018 122.820 0.112 0.000 1.933 138 A HA -0.139 4.181 4.320 0.000 0.000 0.218 138 A C 1.990 179.618 177.584 0.073 0.000 1.175 138 A CA 1.049 53.137 52.037 0.086 0.000 0.628 138 A CB -0.562 18.500 19.000 0.104 0.000 0.814 138 A HN 0.303 nan 8.150 nan 0.000 0.444 139 L N -1.305 119.972 121.223 0.089 0.000 2.465 139 L HA 0.101 4.441 4.340 0.000 0.000 0.224 139 L C 1.592 178.497 176.870 0.058 0.000 1.145 139 L CA 0.587 55.469 54.840 0.070 0.000 0.834 139 L CB -0.608 41.506 42.059 0.092 0.000 0.944 139 L HN 0.613 nan 8.230 nan 0.000 0.451 140 G N 0.624 109.462 108.800 0.064 0.000 2.171 140 G HA2 -0.215 3.745 3.960 0.000 0.000 0.238 140 G HA3 -0.215 3.745 3.960 0.000 0.000 0.238 140 G C -0.116 174.814 174.900 0.051 0.000 1.039 140 G CA -0.107 45.020 45.100 0.044 0.000 0.759 140 G HN 0.103 nan 8.290 nan 0.000 0.501 141 V N 2.395 122.363 119.914 0.089 0.000 2.311 141 V HA 0.432 4.552 4.120 0.000 0.000 0.275 141 V C -1.448 174.694 176.094 0.081 0.000 1.022 141 V CA -1.646 60.705 62.300 0.086 0.000 0.830 141 V CB 1.605 33.503 31.823 0.125 0.000 1.012 141 V HN 0.263 nan 8.190 nan 0.000 0.452 142 P HA 0.285 nan 4.420 nan 0.000 0.271 142 P C -0.281 177.034 177.300 0.024 0.000 1.216 142 P CA 0.272 63.397 63.100 0.042 0.000 0.771 142 P CB 0.827 32.544 31.700 0.028 0.000 0.864 143 T N -0.018 114.556 114.554 0.034 0.000 2.843 143 T HA 0.739 5.089 4.350 0.000 0.000 0.302 143 T C -0.795 173.917 174.700 0.021 0.000 1.232 143 T CA -0.906 61.196 62.100 0.002 0.000 1.009 143 T CB 2.325 71.189 68.868 -0.006 0.000 1.254 143 T HN 0.338 nan 8.240 nan 0.000 0.504 144 K N 0.106 120.509 120.400 0.006 0.000 2.578 144 K HA 0.527 4.848 4.320 0.000 0.000 0.287 144 K C -1.300 175.303 176.600 0.005 0.000 1.010 144 K CA -0.900 55.394 56.287 0.013 0.000 0.889 144 K CB 2.329 34.833 32.500 0.007 0.000 1.514 144 K HN 0.585 nan 8.250 nan 0.000 0.424 145 I N 1.961 122.537 120.570 0.010 0.000 2.325 145 I HA 0.365 4.535 4.170 0.000 0.000 0.291 145 I C -0.425 175.693 176.117 0.002 0.000 1.019 145 I CA -0.278 61.026 61.300 0.008 0.000 1.302 145 I CB 1.306 39.313 38.000 0.012 0.000 1.401 145 I HN 0.554 nan 8.210 nan 0.000 0.485 146 A N 5.711 128.530 122.820 -0.002 0.000 2.356 146 A HA 0.677 4.997 4.320 0.000 0.000 0.310 146 A C 0.462 178.044 177.584 -0.003 0.000 1.075 146 A CA -0.597 51.438 52.037 -0.003 0.000 0.746 146 A CB 0.873 19.870 19.000 -0.006 0.000 1.221 146 A HN 0.849 nan 8.150 nan 0.000 0.443 147 R N 1.287 121.786 120.500 -0.001 0.000 3.641 147 R HA -0.224 4.116 4.340 0.000 0.000 0.286 147 R C 1.077 177.377 176.300 0.001 0.000 1.153 147 R CA 1.247 57.347 56.100 -0.001 0.000 0.775 147 R CB -1.949 28.349 30.300 -0.003 0.000 1.215 147 R HN 2.512 nan 8.270 nan 0.000 0.474 148 G N -0.988 107.814 108.800 0.003 0.000 2.148 148 G HA2 -0.367 3.593 3.960 0.000 0.000 0.254 148 G HA3 -0.367 3.593 3.960 0.000 0.000 0.254 148 G C 0.145 175.050 174.900 0.008 0.000 0.981 148 G CA 0.718 45.822 45.100 0.006 0.000 0.670 148 G HN 0.744 nan 8.290 nan 0.000 0.528 149 T N -1.569 112.988 114.554 0.005 0.000 2.916 149 T HA 0.740 5.090 4.350 0.000 0.000 0.292 149 T C 0.127 174.828 174.700 0.001 0.000 1.055 149 T CA -0.997 61.106 62.100 0.005 0.000 1.009 149 T CB 2.414 71.281 68.868 -0.002 0.000 1.118 149 T HN 0.465 nan 8.240 nan 0.000 0.497 150 I N 1.794 122.365 120.570 0.001 0.000 2.416 150 I HA 0.348 4.518 4.170 0.000 0.000 0.288 150 I C 0.379 176.458 176.117 -0.063 0.000 1.051 150 I CA -0.309 60.980 61.300 -0.017 0.000 1.375 150 I CB 0.627 38.628 38.000 0.001 0.000 1.407 150 I HN 0.655 nan 8.210 nan 0.000 0.516 151 E N 6.229 126.387 120.200 -0.070 0.000 2.288 151 E HA 0.547 4.897 4.350 0.000 0.000 0.268 151 E C -1.062 175.476 176.600 -0.102 0.000 0.885 151 E CA -0.887 55.464 56.400 -0.081 0.000 0.767 151 E CB 2.895 32.568 29.700 -0.045 0.000 1.220 151 E HN 0.423 nan 8.360 nan 0.000 0.427 152 I N 2.344 122.846 120.570 -0.114 0.000 2.395 152 I HA 0.030 4.200 4.170 0.000 0.000 0.289 152 I C 1.280 177.372 176.117 -0.041 0.000 1.023 152 I CA -0.258 60.985 61.300 -0.095 0.000 1.350 152 I CB 1.152 39.086 38.000 -0.110 0.000 1.409 152 I HN 0.444 nan 8.210 nan 0.000 0.507 153 V N 4.132 124.034 119.914 -0.020 0.000 2.307 153 V HA -0.127 3.993 4.120 0.000 0.000 0.245 153 V C 0.875 176.975 176.094 0.009 0.000 1.045 153 V CA 1.606 63.904 62.300 -0.003 0.000 1.024 153 V CB -0.551 31.276 31.823 0.007 0.000 0.651 153 V HN 0.937 nan 8.190 nan 0.000 0.449 154 S N -1.752 113.961 115.700 0.023 0.000 2.596 154 S HA 0.485 4.955 4.470 0.000 0.000 0.270 154 S C -1.652 172.994 174.600 0.077 0.000 1.155 154 S CA -1.054 57.174 58.200 0.047 0.000 0.827 154 S CB 1.920 65.153 63.200 0.054 0.000 1.130 154 S HN 0.193 nan 8.310 nan 0.000 0.467 155 D N 0.224 120.696 120.400 0.120 0.000 2.382 155 D HA 0.649 5.289 4.640 0.000 0.000 0.245 155 D C -0.349 176.134 176.300 0.304 0.000 1.120 155 D CA 0.177 54.319 54.000 0.237 0.000 0.890 155 D CB 1.020 41.977 40.800 0.262 0.000 1.201 155 D HN 0.520 nan 8.370 nan 0.000 0.433 156 V N 0.947 121.039 119.914 0.297 0.000 3.264 156 V HA 0.258 4.378 4.120 0.000 0.000 0.294 156 V C -0.797 175.105 176.094 -0.319 0.000 1.429 156 V CA -1.219 61.069 62.300 -0.019 0.000 1.053 156 V CB 2.168 33.976 31.823 -0.024 0.000 1.128 156 V HN 0.350 nan 8.190 nan 0.000 0.452 157 K N 0.827 120.804 120.400 -0.706 0.000 2.262 157 K HA 0.462 4.782 4.320 0.000 0.000 0.282 157 K C 0.524 176.943 176.600 -0.301 0.000 1.066 157 K CA -0.334 55.514 56.287 -0.731 0.000 0.901 157 K CB 1.730 33.725 32.500 -0.841 0.000 1.089 157 K HN 0.489 nan 8.250 nan 0.000 0.476 158 V N 2.432 122.247 119.914 -0.165 0.000 2.407 158 V HA -0.071 4.049 4.120 0.000 0.000 0.245 158 V C 0.785 176.844 176.094 -0.059 0.000 1.041 158 V CA 0.822 63.083 62.300 -0.064 0.000 1.040 158 V CB -0.115 31.713 31.823 0.008 0.000 0.671 158 V HN 0.457 nan 8.190 nan 0.000 0.455 159 V N -0.347 119.529 119.914 -0.064 0.000 3.012 159 V HA 0.474 4.594 4.120 0.000 0.000 0.307 159 V C -1.526 174.535 176.094 -0.055 0.000 1.166 159 V CA -1.012 61.265 62.300 -0.038 0.000 0.974 159 V CB 2.376 34.207 31.823 0.014 0.000 1.040 159 V HN 0.197 nan 8.190 nan 0.000 0.428 160 D N 1.425 121.795 120.400 -0.051 0.000 2.387 160 D HA 0.660 5.300 4.640 0.000 0.000 0.255 160 D C 0.290 176.579 176.300 -0.018 0.000 1.081 160 D CA -0.120 53.851 54.000 -0.047 0.000 0.994 160 D CB 1.608 42.376 40.800 -0.054 0.000 1.127 160 D HN 0.857 nan 8.370 nan 0.000 0.513 161 A N -0.333 122.480 122.820 -0.012 0.000 2.511 161 A HA 0.475 4.795 4.320 0.000 0.000 0.242 161 A C 1.325 178.888 177.584 -0.035 0.000 1.069 161 A CA 0.623 52.643 52.037 -0.028 0.000 0.763 161 A CB -0.351 18.635 19.000 -0.024 0.000 1.001 161 A HN 0.863 nan 8.150 nan 0.000 0.498 162 G N 1.898 110.670 108.800 -0.048 0.000 2.176 162 G HA2 -0.216 3.744 3.960 0.000 0.000 0.253 162 G HA3 -0.216 3.744 3.960 0.000 0.000 0.253 162 G C 0.072 174.953 174.900 -0.031 0.000 0.979 162 G CA 0.284 45.360 45.100 -0.040 0.000 0.641 162 G HN 0.833 nan 8.290 nan 0.000 0.530 163 N N 0.686 119.369 118.700 -0.028 0.000 2.456 163 N HA 0.482 5.222 4.740 0.000 0.000 0.296 163 N C 0.114 175.615 175.510 -0.015 0.000 1.102 163 N CA -0.403 52.635 53.050 -0.020 0.000 0.924 163 N CB 1.069 39.545 38.487 -0.019 0.000 1.186 163 N HN 0.358 nan 8.380 nan 0.000 0.492 164 K N 0.303 120.697 120.400 -0.009 0.000 2.237 164 K HA 0.302 4.622 4.320 0.000 0.000 0.270 164 K C -0.383 176.222 176.600 0.009 0.000 1.015 164 K CA -0.514 55.772 56.287 -0.001 0.000 0.949 164 K CB 0.923 33.422 32.500 -0.001 0.000 0.976 164 K HN 0.164 nan 8.250 nan 0.000 0.472 165 V N 2.491 122.419 119.914 0.023 0.000 2.406 165 V HA 0.156 4.276 4.120 0.000 0.000 0.272 165 V C 0.855 176.963 176.094 0.024 0.000 1.043 165 V CA -0.548 61.773 62.300 0.035 0.000 0.915 165 V CB 1.034 32.897 31.823 0.068 0.000 0.988 165 V HN 0.918 nan 8.190 nan 0.000 0.466 166 G N 3.358 112.168 108.800 0.016 0.000 2.594 166 G HA2 0.187 4.147 3.960 0.000 0.000 0.243 166 G HA3 0.187 4.147 3.960 0.000 0.000 0.243 166 G C 0.565 175.465 174.900 -0.001 0.000 1.229 166 G CA -0.274 44.829 45.100 0.005 0.000 0.843 166 G HN 0.788 nan 8.290 nan 0.000 0.578 167 Q N 0.389 120.182 119.800 -0.011 0.000 2.084 167 Q HA -0.173 4.167 4.340 0.000 0.000 0.202 167 Q C 2.919 178.890 176.000 -0.047 0.000 0.978 167 Q CA 1.885 57.674 55.803 -0.024 0.000 0.844 167 Q CB -0.235 28.485 28.738 -0.029 0.000 0.898 167 Q HN 0.700 nan 8.270 nan 0.000 0.426 168 S N 1.171 116.836 115.700 -0.059 0.000 2.368 168 S HA -0.184 4.286 4.470 0.000 0.000 0.225 168 S C 1.737 176.292 174.600 -0.075 0.000 1.030 168 S CA 1.118 59.258 58.200 -0.100 0.000 0.999 168 S CB -0.315 62.834 63.200 -0.085 0.000 0.844 168 S HN 0.339 nan 8.310 nan 0.000 0.459 169 E N 2.045 122.230 120.200 -0.024 0.000 2.058 169 E HA -0.099 4.251 4.350 0.000 0.000 0.194 169 E C 2.497 179.108 176.600 0.019 0.000 0.997 169 E CA 1.105 57.510 56.400 0.009 0.000 0.801 169 E CB -0.474 29.241 29.700 0.025 0.000 0.746 169 E HN 0.673 nan 8.360 nan 0.000 0.450 170 A N 1.596 124.424 122.820 0.014 0.000 1.877 170 A HA -0.234 4.086 4.320 0.000 0.000 0.216 170 A C 2.396 179.983 177.584 0.005 0.000 1.186 170 A CA 2.211 54.263 52.037 0.025 0.000 0.620 170 A CB -0.762 18.255 19.000 0.028 0.000 0.822 170 A HN 0.350 nan 8.150 nan 0.000 0.443 171 S N -0.004 115.674 115.700 -0.036 0.000 2.368 171 S HA -0.107 4.363 4.470 0.000 0.000 0.225 171 S C 1.902 176.467 174.600 -0.058 0.000 1.030 171 S CA 1.538 59.699 58.200 -0.065 0.000 0.999 171 S CB -0.755 62.374 63.200 -0.118 0.000 0.844 171 S HN 0.403 nan 8.310 nan 0.000 0.459 172 L N 0.725 121.910 121.223 -0.065 0.000 2.093 172 L HA 0.043 4.383 4.340 0.000 0.000 0.208 172 L C 2.643 179.597 176.870 0.139 0.000 1.085 172 L CA 0.949 55.779 54.840 -0.017 0.000 0.755 172 L CB -0.559 41.456 42.059 -0.074 0.000 0.904 172 L HN 0.293 nan 8.230 nan 0.000 0.435 173 L N -0.354 120.929 121.223 0.101 0.000 2.046 173 L HA -0.216 4.124 4.340 0.000 0.000 0.208 173 L C 2.339 179.249 176.870 0.066 0.000 1.077 173 L CA 0.985 55.881 54.840 0.094 0.000 0.747 173 L CB -0.648 41.450 42.059 0.066 0.000 0.896 173 L HN 0.363 nan 8.230 nan 0.000 0.432 174 N N 0.148 118.873 118.700 0.041 0.000 2.120 174 N HA -0.138 4.602 4.740 0.000 0.000 0.188 174 N C 1.948 177.479 175.510 0.034 0.000 1.024 174 N CA 1.219 54.283 53.050 0.024 0.000 0.852 174 N CB -0.342 38.149 38.487 0.007 0.000 1.003 174 N HN 0.315 nan 8.380 nan 0.000 0.424 175 L N 0.726 121.980 121.223 0.053 0.000 2.083 175 L HA -0.092 4.248 4.340 0.000 0.000 0.209 175 L C 2.150 179.078 176.870 0.097 0.000 1.083 175 L CA 0.771 55.656 54.840 0.074 0.000 0.752 175 L CB -0.484 41.637 42.059 0.104 0.000 0.899 175 L HN 0.118 nan 8.230 nan 0.000 0.433 176 L N -0.345 120.949 121.223 0.119 0.000 2.191 176 L HA -0.146 4.194 4.340 0.000 0.000 0.212 176 L C 0.707 177.598 176.870 0.036 0.000 1.103 176 L CA 0.580 55.467 54.840 0.077 0.000 0.769 176 L CB -0.317 41.781 42.059 0.065 0.000 0.908 176 L HN 0.479 nan 8.230 nan 0.000 0.438 177 N N -1.479 117.239 118.700 0.030 0.000 3.031 177 N HA -0.134 4.606 4.740 0.000 0.000 0.232 177 N C -0.113 175.396 175.510 -0.001 0.000 0.958 177 N CA 0.522 53.578 53.050 0.010 0.000 0.964 177 N CB -1.535 36.955 38.487 0.005 0.000 1.086 177 N HN 0.242 nan 8.380 nan 0.000 0.558 178 I N 2.005 122.577 120.570 0.003 0.000 2.379 178 I HA 0.111 4.281 4.170 0.000 0.000 0.290 178 I C 1.381 177.481 176.117 -0.029 0.000 1.063 178 I CA 0.095 61.388 61.300 -0.011 0.000 1.351 178 I CB 0.752 38.758 38.000 0.010 0.000 1.410 178 I HN 0.218 nan 8.210 nan 0.000 0.505 179 S N 7.179 122.843 115.700 -0.060 0.000 4.225 179 S HA 0.745 5.215 4.470 0.000 0.000 0.215 179 S C -2.137 172.324 174.600 -0.231 0.000 1.051 179 S CA -0.364 57.774 58.200 -0.103 0.000 1.729 179 S CB 1.108 64.274 63.200 -0.056 0.000 0.892 179 S HN 0.599 nan 8.310 nan 0.000 0.720 180 P HA 0.084 nan 4.420 nan 0.000 0.535 180 P C -0.903 176.226 177.300 -0.284 0.000 0.634 180 P CA 0.018 62.929 63.100 -0.314 0.000 2.509 180 P CB -0.815 30.476 31.700 -0.681 0.000 1.141 181 F N 1.854 121.886 119.950 0.136 0.000 2.368 181 F HA 0.649 5.176 4.527 0.000 0.000 0.315 181 F C 1.561 177.310 175.800 -0.085 0.000 1.145 181 F CA 0.134 58.090 58.000 -0.073 0.000 1.095 181 F CB 0.216 38.983 39.000 -0.388 0.000 1.286 181 F HN -0.242 nan 8.300 nan 0.000 0.530 182 T N -0.914 113.602 114.554 -0.064 0.000 2.797 182 T HA 0.733 5.083 4.350 0.000 0.000 0.279 182 T C -0.988 173.535 174.700 -0.296 0.000 0.991 182 T CA -0.535 61.547 62.100 -0.029 0.000 0.979 182 T CB 0.310 69.190 68.868 0.020 0.000 0.943 182 T HN 0.241 nan 8.240 nan 0.000 0.444 183 F N 1.182 121.175 119.950 0.073 0.000 2.561 183 F HA 0.875 5.402 4.527 0.000 0.000 0.321 183 F C 0.954 176.772 175.800 0.031 0.000 1.065 183 F CA -0.255 57.778 58.000 0.055 0.000 0.934 183 F CB 2.663 41.697 39.000 0.058 0.000 1.215 183 F HN 1.188 nan 8.300 nan 0.000 0.471 184 G N 0.571 109.481 108.800 0.183 0.000 2.327 184 G HA2 0.250 4.210 3.960 0.000 0.000 0.291 184 G HA3 0.250 4.210 3.960 0.000 0.000 0.291 184 G C -2.147 172.792 174.900 0.066 0.000 1.290 184 G CA -1.232 43.931 45.100 0.105 0.000 0.857 184 G HN 0.563 nan 8.290 nan 0.000 0.520 185 L N 2.516 123.755 121.223 0.028 0.000 2.385 185 L HA 0.318 4.658 4.340 0.000 0.000 0.285 185 L C 1.386 178.262 176.870 0.010 0.000 1.125 185 L CA -0.238 54.612 54.840 0.017 0.000 0.890 185 L CB 0.331 42.384 42.059 -0.009 0.000 1.251 185 L HN 0.742 nan 8.230 nan 0.000 0.445 186 T N 0.453 115.016 114.554 0.015 0.000 2.908 186 T HA 0.189 4.539 4.350 0.000 0.000 0.301 186 T C 0.131 174.843 174.700 0.021 0.000 1.019 186 T CA -0.839 61.264 62.100 0.006 0.000 1.152 186 T CB 0.692 69.557 68.868 -0.004 0.000 0.966 186 T HN 0.153 nan 8.240 nan 0.000 0.540 187 V N 5.215 125.142 119.914 0.021 0.000 2.385 187 V HA 0.129 4.249 4.120 0.000 0.000 0.269 187 V C 1.373 177.481 176.094 0.023 0.000 1.043 187 V CA -0.583 61.745 62.300 0.045 0.000 0.906 187 V CB 0.884 32.750 31.823 0.072 0.000 0.995 187 V HN 0.946 nan 8.190 nan 0.000 0.467 188 V N 3.242 123.171 119.914 0.026 0.000 2.535 188 V HA 0.083 4.203 4.120 0.000 0.000 0.246 188 V C 0.702 176.732 176.094 -0.107 0.000 1.045 188 V CA 1.230 63.531 62.300 0.002 0.000 1.058 188 V CB -0.350 31.507 31.823 0.057 0.000 0.689 188 V HN 0.944 nan 8.190 nan 0.000 0.461 189 Q N -1.541 118.186 119.800 -0.121 0.000 2.647 189 Q HA 0.534 4.874 4.340 0.000 0.000 0.283 189 Q C -2.139 173.661 176.000 -0.334 0.000 0.943 189 Q CA -0.331 55.295 55.803 -0.296 0.000 0.813 189 Q CB 3.207 31.702 28.738 -0.405 0.000 1.477 189 Q HN 0.123 nan 8.270 nan 0.000 0.393 190 V N 1.266 120.878 119.914 -0.504 0.000 2.709 190 V HA 0.531 4.651 4.120 0.000 0.000 0.308 190 V C -1.621 174.026 176.094 -0.746 0.000 1.062 190 V CA -0.761 61.164 62.300 -0.624 0.000 0.901 190 V CB 1.627 33.197 31.823 -0.421 0.000 1.003 190 V HN 0.641 nan 8.190 nan 0.000 0.425 191 Y N 1.611 121.733 120.300 -0.297 0.000 2.364 191 Y HA 0.752 5.302 4.550 0.000 0.000 0.340 191 Y C -0.173 175.686 175.900 -0.068 0.000 0.975 191 Y CA -0.563 57.452 58.100 -0.142 0.000 1.089 191 Y CB 1.918 40.291 38.460 -0.144 0.000 1.192 191 Y HN 0.580 nan 8.280 nan 0.000 0.454 192 D N 2.216 122.728 120.400 0.187 0.000 2.977 192 D HA 0.232 4.872 4.640 0.000 0.000 0.220 192 D C -0.978 175.432 176.300 0.184 0.000 1.267 192 D CA -0.580 53.526 54.000 0.178 0.000 0.884 192 D CB 0.936 41.835 40.800 0.165 0.000 1.667 192 D HN 0.578 nan 8.370 nan 0.000 0.536 193 N N 2.185 120.963 118.700 0.131 0.000 2.714 193 N HA -0.186 4.554 4.740 0.000 0.000 0.252 193 N C 0.886 176.443 175.510 0.079 0.000 1.014 193 N CA 1.533 54.642 53.050 0.097 0.000 0.735 193 N CB -1.021 37.522 38.487 0.093 0.000 0.924 193 N HN 0.901 nan 8.380 nan 0.000 0.540 194 G N -1.202 107.643 108.800 0.076 0.000 2.176 194 G HA2 -0.316 3.644 3.960 0.000 0.000 0.253 194 G HA3 -0.316 3.644 3.960 0.000 0.000 0.253 194 G C -0.172 174.730 174.900 0.004 0.000 0.979 194 G CA 0.577 45.704 45.100 0.045 0.000 0.641 194 G HN 0.551 nan 8.290 nan 0.000 0.530 195 Q N -0.552 119.229 119.800 -0.031 0.000 2.365 195 Q HA 0.634 4.974 4.340 0.000 0.000 0.269 195 Q C -0.744 174.916 176.000 -0.566 0.000 1.061 195 Q CA -0.898 54.728 55.803 -0.295 0.000 0.816 195 Q CB 3.125 31.656 28.738 -0.346 0.000 1.325 195 Q HN 0.173 nan 8.270 nan 0.000 0.446 196 V N 2.988 122.422 119.914 -0.800 0.000 2.357 196 V HA 0.447 4.567 4.120 0.000 0.000 0.284 196 V C -0.983 174.479 176.094 -1.054 0.000 1.018 196 V CA -0.564 61.240 62.300 -0.827 0.000 0.841 196 V CB 0.331 31.900 31.823 -0.425 0.000 0.991 196 V HN 0.550 nan 8.190 nan 0.000 0.437 197 F N 6.911 126.591 119.950 -0.450 0.000 2.426 197 F HA 0.634 5.161 4.527 0.000 0.000 0.348 197 F C -2.059 173.486 175.800 -0.424 0.000 1.124 197 F CA -2.604 55.194 58.000 -0.337 0.000 1.008 197 F CB 1.780 40.628 39.000 -0.253 0.000 1.139 197 F HN 0.302 nan 8.300 nan 0.000 0.452 198 P HA 0.189 nan 4.420 nan 0.000 0.283 198 P C 0.296 177.529 177.300 -0.111 0.000 1.278 198 P CA -0.604 62.330 63.100 -0.278 0.000 0.834 198 P CB 1.555 33.149 31.700 -0.177 0.000 1.150 199 S N -0.449 115.198 115.700 -0.087 0.000 2.442 199 S HA -0.160 4.311 4.470 0.000 0.000 0.236 199 S C 1.836 176.426 174.600 -0.016 0.000 1.007 199 S CA 1.560 59.736 58.200 -0.040 0.000 0.965 199 S CB -1.651 61.534 63.200 -0.024 0.000 0.773 199 S HN 0.601 nan 8.310 nan 0.000 0.504 200 S N 2.760 118.456 115.700 -0.007 0.000 2.382 200 S HA -0.040 4.430 4.470 0.000 0.000 0.228 200 S C 1.819 176.421 174.600 0.003 0.000 1.027 200 S CA 1.127 59.328 58.200 0.002 0.000 0.991 200 S CB -0.946 62.260 63.200 0.010 0.000 0.823 200 S HN 0.568 nan 8.310 nan 0.000 0.469 201 I N 1.907 122.483 120.570 0.010 0.000 2.163 201 I HA -0.180 3.990 4.170 0.000 0.000 0.243 201 I C 2.420 178.530 176.117 -0.012 0.000 1.085 201 I CA 1.401 62.711 61.300 0.016 0.000 1.347 201 I CB -0.559 37.484 38.000 0.072 0.000 1.044 201 I HN 0.300 nan 8.210 nan 0.000 0.408 202 L N -0.269 120.945 121.223 -0.016 0.000 2.093 202 L HA -0.103 4.237 4.340 0.000 0.000 0.208 202 L C 0.392 177.252 176.870 -0.018 0.000 1.085 202 L CA 0.715 55.541 54.840 -0.023 0.000 0.755 202 L CB -0.809 41.245 42.059 -0.009 0.000 0.904 202 L HN 0.186 nan 8.230 nan 0.000 0.435 203 D N 1.897 122.289 120.400 -0.014 0.000 2.363 203 D HA 0.150 4.790 4.640 0.000 0.000 0.263 203 D C 0.550 176.843 176.300 -0.012 0.000 1.258 203 D CA 0.562 54.554 54.000 -0.013 0.000 0.907 203 D CB 1.186 41.979 40.800 -0.011 0.000 1.107 203 D HN 0.266 nan 8.370 nan 0.000 0.495 204 I N 1.739 122.301 120.570 -0.013 0.000 3.517 204 I HA -0.032 4.138 4.170 0.000 0.000 0.346 204 I C 1.476 177.590 176.117 -0.005 0.000 1.510 204 I CA -0.417 60.874 61.300 -0.014 0.000 1.090 204 I CB -0.535 37.453 38.000 -0.020 0.000 1.506 204 I HN 0.387 nan 8.210 nan 0.000 0.477 205 T N -0.848 113.704 114.554 -0.003 0.000 9.189 205 T HA -0.438 3.912 4.350 0.000 0.000 0.277 205 T C 0.745 175.446 174.700 0.003 0.000 1.568 205 T CA 1.761 63.860 62.100 -0.001 0.000 1.600 205 T CB -0.598 68.271 68.868 0.003 0.000 1.891 205 T HN 0.523 nan 8.240 nan 0.000 0.389 206 D N -1.232 119.172 120.400 0.008 0.000 1.599 206 D HA -0.113 4.527 4.640 0.000 0.000 0.253 206 D C 1.383 177.699 176.300 0.027 0.000 0.761 206 D CA 0.952 54.969 54.000 0.028 0.000 1.181 206 D CB -1.553 39.267 40.800 0.034 0.000 1.455 206 D HN 0.784 nan 8.370 nan 0.000 0.777 207 E N 1.469 121.672 120.200 0.006 0.000 2.110 207 E HA -0.153 4.197 4.350 0.000 0.000 0.193 207 E C 1.667 178.239 176.600 -0.047 0.000 0.988 207 E CA 1.233 57.628 56.400 -0.008 0.000 0.804 207 E CB -0.056 29.634 29.700 -0.016 0.000 0.745 207 E HN 0.466 nan 8.360 nan 0.000 0.458 208 E N 0.810 120.967 120.200 -0.071 0.000 2.110 208 E HA -0.174 4.176 4.350 0.000 0.000 0.193 208 E C 2.200 178.677 176.600 -0.204 0.000 0.988 208 E CA 0.768 57.071 56.400 -0.162 0.000 0.804 208 E CB -0.112 29.534 29.700 -0.090 0.000 0.745 208 E HN 0.270 nan 8.360 nan 0.000 0.458 209 L N 0.651 121.825 121.223 -0.080 0.000 2.093 209 L HA -0.145 4.195 4.340 0.000 0.000 0.208 209 L C 2.463 179.210 176.870 -0.205 0.000 1.085 209 L CA 0.508 55.218 54.840 -0.216 0.000 0.755 209 L CB -0.328 41.579 42.059 -0.254 0.000 0.904 209 L HN 0.048 nan 8.230 nan 0.000 0.435 210 V N 0.037 119.990 119.914 0.065 0.000 2.287 210 V HA -0.310 3.810 4.120 0.000 0.000 0.248 210 V C 2.729 178.880 176.094 0.095 0.000 1.053 210 V CA 2.143 64.556 62.300 0.190 0.000 1.027 210 V CB -0.744 31.151 31.823 0.121 0.000 0.646 210 V HN 0.652 nan 8.190 nan 0.000 0.447 211 S N -0.537 115.138 115.700 -0.042 0.000 2.368 211 S HA -0.272 4.198 4.470 0.000 0.000 0.225 211 S C 1.947 176.496 174.600 -0.085 0.000 1.030 211 S CA 1.612 59.754 58.200 -0.096 0.000 0.999 211 S CB -0.715 62.379 63.200 -0.178 0.000 0.844 211 S HN 0.694 nan 8.310 nan 0.000 0.459 212 H N 0.649 119.662 119.070 -0.094 0.000 2.389 212 H HA 0.075 4.631 4.556 0.000 0.000 0.299 212 H C 1.854 177.122 175.328 -0.100 0.000 1.081 212 H CA 1.346 57.310 56.048 -0.141 0.000 1.345 212 H CB -0.605 29.002 29.762 -0.258 0.000 1.393 212 H HN 0.476 nan 8.280 nan 0.000 0.520 213 F N 0.311 120.330 119.950 0.114 0.000 2.102 213 F HA -0.152 4.375 4.527 0.000 0.000 0.298 213 F C 2.722 178.544 175.800 0.037 0.000 1.105 213 F CA 0.636 58.671 58.000 0.058 0.000 1.239 213 F CB -1.053 37.969 39.000 0.037 0.000 0.991 213 F HN -0.105 nan 8.300 nan 0.000 0.474 214 V N 0.035 120.081 119.914 0.220 0.000 2.358 214 V HA -0.265 3.855 4.120 0.000 0.000 0.246 214 V C 2.496 178.642 176.094 0.087 0.000 1.047 214 V CA 2.026 64.398 62.300 0.120 0.000 1.035 214 V CB -0.971 30.898 31.823 0.078 0.000 0.658 214 V HN 0.510 nan 8.190 nan 0.000 0.452 215 S N 0.975 116.723 115.700 0.080 0.000 2.368 215 S HA -0.151 4.319 4.470 0.000 0.000 0.224 215 S C 2.139 176.780 174.600 0.068 0.000 1.029 215 S CA 1.335 59.573 58.200 0.062 0.000 0.988 215 S CB -0.612 62.622 63.200 0.057 0.000 0.838 215 S HN 0.559 nan 8.310 nan 0.000 0.462 216 A N 1.663 124.539 122.820 0.094 0.000 1.877 216 A HA 0.037 4.357 4.320 0.000 0.000 0.216 216 A C 2.461 180.093 177.584 0.080 0.000 1.186 216 A CA 1.730 53.820 52.037 0.090 0.000 0.620 216 A CB -1.292 17.782 19.000 0.123 0.000 0.822 216 A HN 0.449 nan 8.150 nan 0.000 0.443 217 V N 1.081 121.051 119.914 0.094 0.000 2.332 217 V HA -0.284 3.836 4.120 0.000 0.000 0.248 217 V C 3.057 179.171 176.094 0.032 0.000 1.055 217 V CA 2.555 64.892 62.300 0.061 0.000 1.038 217 V CB -0.920 30.939 31.823 0.059 0.000 0.651 217 V HN 0.847 nan 8.190 nan 0.000 0.450 218 S N 0.569 116.288 115.700 0.031 0.000 2.382 218 S HA -0.242 4.228 4.470 0.000 0.000 0.228 218 S C 2.119 176.724 174.600 0.007 0.000 1.027 218 S CA 1.913 60.120 58.200 0.011 0.000 0.991 218 S CB -1.008 62.199 63.200 0.011 0.000 0.823 218 S HN 0.781 nan 8.310 nan 0.000 0.469 219 T N 1.138 115.703 114.554 0.018 0.000 2.746 219 T HA 0.022 4.372 4.350 0.000 0.000 0.267 219 T C 1.841 176.546 174.700 0.008 0.000 1.039 219 T CA 1.269 63.377 62.100 0.013 0.000 1.142 219 T CB -0.889 67.988 68.868 0.016 0.000 0.866 219 T HN 0.450 nan 8.240 nan 0.000 0.444 220 I N 1.876 122.454 120.570 0.012 0.000 2.179 220 I HA -0.076 4.094 4.170 0.000 0.000 0.242 220 I C 3.249 179.367 176.117 0.002 0.000 1.088 220 I CA 1.237 62.542 61.300 0.009 0.000 1.357 220 I CB -0.622 37.388 38.000 0.016 0.000 1.051 220 I HN 0.373 nan 8.210 nan 0.000 0.409 221 A N 0.761 123.576 122.820 -0.008 0.000 1.898 221 A HA -0.215 4.105 4.320 0.000 0.000 0.216 221 A C 2.514 180.069 177.584 -0.048 0.000 1.181 221 A CA 2.122 54.136 52.037 -0.037 0.000 0.620 221 A CB -0.857 18.110 19.000 -0.055 0.000 0.819 221 A HN 0.528 nan 8.150 nan 0.000 0.442 222 S N 0.225 115.907 115.700 -0.030 0.000 2.356 222 S HA -0.153 4.317 4.470 0.000 0.000 0.223 222 S C 1.904 176.503 174.600 -0.002 0.000 1.032 222 S CA 1.481 59.668 58.200 -0.021 0.000 1.005 222 S CB -0.800 62.395 63.200 -0.009 0.000 0.867 222 S HN 0.461 nan 8.310 nan 0.000 0.449 223 I N 2.758 123.332 120.570 0.006 0.000 2.179 223 I HA -0.206 3.964 4.170 0.000 0.000 0.242 223 I C 3.110 179.251 176.117 0.040 0.000 1.088 223 I CA 1.555 62.865 61.300 0.017 0.000 1.357 223 I CB -0.612 37.390 38.000 0.004 0.000 1.051 223 I HN 0.579 nan 8.210 nan 0.000 0.409 224 S N 1.325 117.046 115.700 0.034 0.000 2.368 224 S HA -0.144 4.326 4.470 0.000 0.000 0.225 224 S C 1.978 176.621 174.600 0.071 0.000 1.030 224 S CA 0.997 59.236 58.200 0.064 0.000 0.999 224 S CB -0.818 62.413 63.200 0.052 0.000 0.844 224 S HN 0.394 nan 8.310 nan 0.000 0.459 225 L N 1.324 122.563 121.223 0.026 0.000 2.023 225 L HA 0.060 4.400 4.340 0.000 0.000 0.205 225 L C 3.308 180.214 176.870 0.059 0.000 1.073 225 L CA 1.294 56.153 54.840 0.033 0.000 0.745 225 L CB -1.126 40.916 42.059 -0.029 0.000 0.900 225 L HN 0.479 nan 8.230 nan 0.000 0.435 226 A N 0.523 123.371 122.820 0.047 0.000 1.898 226 A HA -0.122 4.198 4.320 0.000 0.000 0.216 226 A C 2.187 179.813 177.584 0.071 0.000 1.181 226 A CA 1.320 53.388 52.037 0.051 0.000 0.620 226 A CB -0.610 18.414 19.000 0.039 0.000 0.819 226 A HN 0.368 nan 8.150 nan 0.000 0.442 227 I N -0.548 120.082 120.570 0.101 0.000 2.315 227 I HA 0.015 4.185 4.170 0.000 0.000 0.248 227 I C 1.429 177.661 176.117 0.193 0.000 1.117 227 I CA 0.779 62.183 61.300 0.173 0.000 1.404 227 I CB -1.021 37.096 38.000 0.195 0.000 1.071 227 I HN 0.464 nan 8.210 nan 0.000 0.419 228 G N 1.555 110.435 108.800 0.134 0.000 2.587 228 G HA2 -0.284 3.677 3.960 0.000 0.000 0.245 228 G HA3 -0.284 3.677 3.960 0.000 0.000 0.245 228 G C -0.685 174.103 174.900 -0.187 0.000 0.959 228 G CA -0.401 44.706 45.100 0.012 0.000 1.268 228 G HN 0.424 nan 8.290 nan 0.000 0.448 229 Y N 1.757 122.072 120.300 0.025 0.000 2.532 229 Y HA 0.341 4.891 4.550 0.000 0.000 0.318 229 Y C -1.603 174.311 175.900 0.023 0.000 1.138 229 Y CA -1.025 57.087 58.100 0.020 0.000 1.306 229 Y CB 1.970 40.439 38.460 0.016 0.000 1.106 229 Y HN 0.382 nan 8.280 nan 0.000 0.588 230 P HA 0.021 nan 4.420 nan 0.000 0.258 230 P C 0.527 177.858 177.300 0.051 0.000 1.559 230 P CA 0.213 63.336 63.100 0.039 0.000 0.855 230 P CB -0.438 31.258 31.700 -0.006 0.000 1.594 231 T N -1.909 112.686 114.554 0.069 0.000 2.600 231 T HA -0.025 4.325 4.350 0.000 0.000 0.369 231 T C 1.718 176.448 174.700 0.050 0.000 1.055 231 T CA -0.270 61.862 62.100 0.054 0.000 1.051 231 T CB 0.032 68.933 68.868 0.055 0.000 1.106 231 T HN -0.025 nan 8.240 nan 0.000 0.524 232 L N 0.736 121.983 121.223 0.041 0.000 2.127 232 L HA -0.014 4.326 4.340 0.000 0.000 0.211 232 L C 0.001 176.901 176.870 0.051 0.000 1.089 232 L CA 1.073 55.936 54.840 0.038 0.000 0.757 232 L CB -1.695 40.381 42.059 0.028 0.000 0.899 232 L HN 0.661 nan 8.230 nan 0.000 0.434 233 P HA 0.037 nan 4.420 nan 0.000 0.218 233 P C 1.727 179.107 177.300 0.134 0.000 1.147 233 P CA 0.996 64.144 63.100 0.081 0.000 0.863 233 P CB 0.167 31.902 31.700 0.058 0.000 0.812 234 S N 0.490 116.262 115.700 0.120 0.000 2.402 234 S HA -0.083 4.387 4.470 0.000 0.000 0.229 234 S C 2.060 176.786 174.600 0.210 0.000 1.021 234 S CA 1.196 59.486 58.200 0.150 0.000 0.974 234 S CB -1.803 61.459 63.200 0.103 0.000 0.800 234 S HN -0.053 nan 8.310 nan 0.000 0.484 235 V N 2.624 122.615 119.914 0.128 0.000 2.252 235 V HA -0.119 4.001 4.120 0.000 0.000 0.249 235 V C 2.895 179.025 176.094 0.059 0.000 1.056 235 V CA 1.990 64.336 62.300 0.077 0.000 1.022 235 V CB -1.903 29.943 31.823 0.039 0.000 0.641 235 V HN 0.618 nan 8.190 nan 0.000 0.445 236 G N -0.909 107.894 108.800 0.006 0.000 2.422 236 G HA2 -0.213 3.747 3.960 0.000 0.000 0.218 236 G HA3 -0.213 3.747 3.960 0.000 0.000 0.218 236 G C 1.354 176.196 174.900 -0.096 0.000 1.140 236 G CA 0.831 45.879 45.100 -0.085 0.000 0.775 236 G HN 0.640 nan 8.290 nan 0.000 0.545 237 H N 0.817 119.903 119.070 0.028 0.000 2.389 237 H HA -0.105 4.451 4.556 0.000 0.000 0.299 237 H C 2.970 178.328 175.328 0.049 0.000 1.081 237 H CA 1.784 57.855 56.048 0.037 0.000 1.345 237 H CB -0.603 29.180 29.762 0.035 0.000 1.393 237 H HN 0.530 nan 8.280 nan 0.000 0.520 238 T N 0.007 114.666 114.554 0.174 0.000 2.788 238 T HA -0.083 4.267 4.350 0.000 0.000 0.268 238 T C 2.268 177.023 174.700 0.091 0.000 1.044 238 T CA 0.758 62.924 62.100 0.110 0.000 1.139 238 T CB -0.649 68.263 68.868 0.074 0.000 0.867 238 T HN 0.182 nan 8.240 nan 0.000 0.454 239 L N 0.212 121.491 121.223 0.094 0.000 2.056 239 L HA 0.085 4.425 4.340 0.000 0.000 0.207 239 L C 2.836 179.841 176.870 0.226 0.000 1.078 239 L CA 1.249 56.162 54.840 0.122 0.000 0.749 239 L CB -0.658 41.462 42.059 0.101 0.000 0.901 239 L HN 0.230 nan 8.230 nan 0.000 0.433 240 I N -0.102 120.592 120.570 0.207 0.000 2.361 240 I HA -0.278 3.892 4.170 0.000 0.000 0.251 240 I C 2.335 178.590 176.117 0.230 0.000 1.133 240 I CA 1.080 62.543 61.300 0.272 0.000 1.413 240 I CB -0.479 37.599 38.000 0.130 0.000 1.073 240 I HN 0.375 nan 8.210 nan 0.000 0.424 241 N N 1.118 119.900 118.700 0.136 0.000 2.104 241 N HA -0.180 4.560 4.740 0.000 0.000 0.190 241 N C 1.532 177.051 175.510 0.014 0.000 1.024 241 N CA 1.384 54.481 53.050 0.077 0.000 0.853 241 N CB -0.251 38.270 38.487 0.056 0.000 1.008 241 N HN 0.371 nan 8.380 nan 0.000 0.424 242 N N 0.417 119.101 118.700 -0.027 0.000 2.166 242 N HA -0.120 4.620 4.740 0.000 0.000 0.186 242 N C 1.472 176.753 175.510 -0.381 0.000 1.019 242 N CA 0.901 53.862 53.050 -0.148 0.000 0.856 242 N CB -0.540 37.868 38.487 -0.132 0.000 0.993 242 N HN 0.356 nan 8.380 nan 0.000 0.426 243 Y N 1.222 121.527 120.300 0.008 0.000 2.181 243 Y HA -0.071 4.479 4.550 0.000 0.000 0.288 243 Y C 2.142 178.051 175.900 0.014 0.000 1.146 243 Y CA 1.145 59.251 58.100 0.009 0.000 1.164 243 Y CB -0.101 38.364 38.460 0.009 0.000 0.982 243 Y HN 0.017 nan 8.280 nan 0.000 0.515 244 K N -0.173 120.256 120.400 0.048 0.000 2.097 244 K HA -0.181 4.139 4.320 0.000 0.000 0.206 244 K C 1.529 178.151 176.600 0.037 0.000 1.049 244 K CA 1.654 57.994 56.287 0.089 0.000 0.933 244 K CB -0.158 32.385 32.500 0.071 0.000 0.717 244 K HN 0.229 nan 8.250 nan 0.000 0.442 245 D N 0.775 121.170 120.400 -0.008 0.000 2.117 245 D HA -0.105 4.535 4.640 0.000 0.000 0.198 245 D C 1.870 178.146 176.300 -0.040 0.000 0.982 245 D CA 0.929 54.914 54.000 -0.024 0.000 0.828 245 D CB -0.090 40.687 40.800 -0.039 0.000 0.967 245 D HN 0.098 nan 8.370 nan 0.000 0.464 246 L N 0.031 121.203 121.223 -0.085 0.000 2.027 246 L HA -0.117 4.223 4.340 0.000 0.000 0.206 246 L C 2.519 179.380 176.870 -0.015 0.000 1.074 246 L CA 0.673 55.469 54.840 -0.073 0.000 0.745 246 L CB -0.392 41.579 42.059 -0.147 0.000 0.898 246 L HN 0.027 nan 8.230 nan 0.000 0.433 247 L N -0.337 120.897 121.223 0.018 0.000 2.083 247 L HA -0.214 4.126 4.340 0.000 0.000 0.209 247 L C 2.876 179.773 176.870 0.045 0.000 1.083 247 L CA 1.131 56.010 54.840 0.064 0.000 0.752 247 L CB -0.705 41.417 42.059 0.105 0.000 0.899 247 L HN 0.253 nan 8.230 nan 0.000 0.433 248 A N -0.263 122.577 122.820 0.033 0.000 1.883 248 A HA -0.192 4.128 4.320 0.000 0.000 0.217 248 A C 2.327 179.919 177.584 0.015 0.000 1.186 248 A CA 2.026 54.077 52.037 0.023 0.000 0.624 248 A CB -0.971 18.040 19.000 0.017 0.000 0.822 248 A HN 0.197 nan 8.150 nan 0.000 0.444 249 V N -0.036 119.884 119.914 0.009 0.000 2.380 249 V HA -0.319 3.801 4.120 0.000 0.000 0.251 249 V C 3.016 179.118 176.094 0.013 0.000 1.063 249 V CA 2.013 64.319 62.300 0.009 0.000 1.055 249 V CB -1.345 30.482 31.823 0.006 0.000 0.657 249 V HN 0.646 nan 8.190 nan 0.000 0.455 250 A N -0.111 122.720 122.820 0.019 0.000 1.940 250 A HA -0.183 4.137 4.320 0.000 0.000 0.219 250 A C 2.167 179.751 177.584 -0.000 0.000 1.176 250 A CA 1.988 54.034 52.037 0.015 0.000 0.631 250 A CB -0.507 18.514 19.000 0.034 0.000 0.814 250 A HN 0.551 nan 8.150 nan 0.000 0.446 251 I N -0.547 120.029 120.570 0.011 0.000 2.252 251 I HA -0.228 3.942 4.170 0.000 0.000 0.245 251 I C 2.949 179.067 176.117 0.001 0.000 1.102 251 I CA 1.035 62.341 61.300 0.011 0.000 1.385 251 I CB -0.413 37.598 38.000 0.019 0.000 1.064 251 I HN 0.350 nan 8.210 nan 0.000 0.414 252 A N 0.935 123.755 122.820 -0.000 0.000 1.898 252 A HA 0.079 4.399 4.320 0.000 0.000 0.216 252 A C 1.941 179.515 177.584 -0.017 0.000 1.181 252 A CA 1.233 53.267 52.037 -0.005 0.000 0.620 252 A CB -0.690 18.310 19.000 0.001 0.000 0.819 252 A HN 0.379 nan 8.150 nan 0.000 0.442 253 A N -0.384 122.421 122.820 -0.026 0.000 2.404 253 A HA 0.432 4.752 4.320 0.000 0.000 0.258 253 A C 1.018 178.539 177.584 -0.106 0.000 1.644 253 A CA 0.970 52.983 52.037 -0.039 0.000 0.847 253 A CB -0.172 18.824 19.000 -0.006 0.000 1.473 253 A HN 1.350 nan 8.150 nan 0.000 0.602 254 S N -3.120 112.463 115.700 -0.196 0.000 2.779 254 S HA 0.317 4.787 4.470 0.000 0.000 0.235 254 S C -1.113 173.075 174.600 -0.688 0.000 0.764 254 S CA -0.397 57.579 58.200 -0.375 0.000 1.050 254 S CB -0.893 62.158 63.200 -0.248 0.000 1.485 254 S HN 0.446 nan 8.310 nan 0.000 0.485 255 Y N 2.519 122.606 120.300 -0.355 0.000 2.320 255 Y HA 0.482 5.032 4.550 0.000 0.000 0.334 255 Y C 0.836 176.368 175.900 -0.612 0.000 1.055 255 Y CA -0.537 57.312 58.100 -0.418 0.000 1.143 255 Y CB 0.697 38.991 38.460 -0.276 0.000 1.193 255 Y HN 0.373 nan 8.280 nan 0.000 0.477 256 H N 4.528 123.549 119.070 -0.081 0.000 2.594 256 H HA 0.257 4.813 4.556 0.000 0.000 0.304 256 H C -1.045 174.206 175.328 -0.129 0.000 1.068 256 H CA -0.275 55.735 56.048 -0.064 0.000 1.308 256 H CB 0.554 30.273 29.762 -0.072 0.000 1.409 256 H HN 0.665 nan 8.280 nan 0.000 0.460 257 Y N 0.000 120.369 120.300 0.115 0.000 2.660 257 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 257 Y CA 0.000 58.157 58.100 0.095 0.000 1.940 257 Y CB 0.000 38.497 38.460 0.061 0.000 1.050 257 Y HN 0.000 nan 8.280 nan 0.000 0.758