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 1k3l_1_B DATA FIRST_RESID 4 DATA SEQUENCE KPKLHYFNAR GRMESTRWLL AAAGVEFEEK FIKSAEDLDK LRNDGYLMFQ DATA SEQUENCE QVPMVEIDGM KLVQTRAILN YIASKYNLYG KDIKERALID MYIEGIADLG DATA SEQUENCE EMILLLPVCP PEEKDAKLAL IKEKIKNRYF PAFEKVLKSH GQDYLVGNKL DATA SEQUENCE SRADIHLVEL LYYVEELDSS LISSFPLLKA LKTRISNLPT VKKFLQPGSP DATA SEQUENCE RKPPMDEKSL EEARKIFRF 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.661 176.600 0.101 0.000 0.988 4 K CA 0.000 56.336 56.287 0.081 0.000 0.838 4 K CB 0.000 32.535 32.500 0.059 0.000 1.064 5 P HA -0.023 nan 4.420 nan 0.000 0.266 5 P C -1.410 175.956 177.300 0.110 0.000 1.193 5 P CA 0.005 63.180 63.100 0.125 0.000 0.770 5 P CB 0.469 32.252 31.700 0.138 0.000 0.836 6 K N 3.472 123.915 120.400 0.072 0.000 2.413 6 K HA 0.360 4.680 4.320 -0.000 0.000 0.257 6 K C -1.069 175.507 176.600 -0.040 0.000 0.946 6 K CA -0.534 55.755 56.287 0.002 0.000 0.823 6 K CB 0.597 33.092 32.500 -0.009 0.000 1.109 6 K HN 0.391 nan 8.250 nan 0.000 0.427 7 L N 5.186 126.359 121.223 -0.084 0.000 2.264 7 L HA 0.352 4.692 4.340 -0.000 0.000 0.289 7 L C -0.018 176.795 176.870 -0.095 0.000 1.044 7 L CA -0.833 53.978 54.840 -0.048 0.000 0.807 7 L CB 0.807 42.828 42.059 -0.062 0.000 1.192 7 L HN 0.504 nan 8.230 nan 0.000 0.425 8 H N 4.175 123.339 119.070 0.158 0.000 2.597 8 H HA 0.424 4.980 4.556 -0.000 0.000 0.303 8 H C -1.174 174.395 175.328 0.401 0.000 1.057 8 H CA -0.129 56.054 56.048 0.225 0.000 1.261 8 H CB 1.467 31.355 29.762 0.210 0.000 1.397 8 H HN 0.532 nan 8.280 nan 0.000 0.461 9 Y N 2.878 123.380 120.300 0.337 0.000 2.871 9 Y HA 0.212 4.762 4.550 -0.000 0.000 0.331 9 Y C -1.286 174.949 175.900 0.560 0.000 1.378 9 Y CA -1.685 56.681 58.100 0.443 0.000 1.079 9 Y CB 1.128 39.804 38.460 0.359 0.000 1.441 9 Y HN 0.389 nan 8.280 nan 0.000 0.446 10 F N 0.722 120.540 119.950 -0.220 0.000 2.410 10 F HA 0.502 5.029 4.527 -0.000 0.000 0.324 10 F C 0.197 176.056 175.800 0.099 0.000 1.093 10 F CA -1.042 56.936 58.000 -0.035 0.000 1.028 10 F CB 0.570 39.461 39.000 -0.180 0.000 1.309 10 F HN 0.406 nan 8.300 nan 0.000 0.499 11 N N 1.786 120.316 118.700 -0.282 0.000 2.739 11 N HA 0.456 5.196 4.740 -0.000 0.000 0.266 11 N C -1.225 173.932 175.510 -0.589 0.000 1.168 11 N CA 0.298 52.925 53.050 -0.704 0.000 1.055 11 N CB -0.213 37.641 38.487 -1.055 0.000 1.393 11 N HN 0.935 nan 8.380 nan 0.000 0.514 12 A N 2.364 124.850 122.820 -0.556 0.000 2.566 12 A HA 0.398 4.718 4.320 -0.000 0.000 0.290 12 A C 0.700 178.192 177.584 -0.153 0.000 1.071 12 A CA -0.662 51.066 52.037 -0.514 0.000 0.658 12 A CB 0.911 19.240 19.000 -1.119 0.000 1.285 12 A HN 0.433 nan 8.150 nan 0.000 0.427 13 R N 0.357 120.827 120.500 -0.051 0.000 2.092 13 R HA 0.134 4.474 4.340 -0.000 0.000 0.226 13 R C 1.899 178.270 176.300 0.119 0.000 1.140 13 R CA 2.027 58.162 56.100 0.059 0.000 0.910 13 R CB -0.713 29.592 30.300 0.009 0.000 0.822 13 R HN 1.660 nan 8.270 nan 0.000 0.433 14 G N 0.772 109.668 108.800 0.160 0.000 2.672 14 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.356 14 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.356 14 G C 0.565 175.493 174.900 0.047 0.000 1.312 14 G CA 1.072 46.321 45.100 0.248 0.000 0.980 14 G HN 0.442 nan 8.290 nan 0.000 0.540 15 R N -0.569 119.893 120.500 -0.063 0.000 2.310 15 R HA 0.240 4.580 4.340 -0.000 0.000 0.202 15 R C 2.266 178.338 176.300 -0.380 0.000 0.933 15 R CA 0.918 56.895 56.100 -0.206 0.000 1.054 15 R CB -0.019 30.197 30.300 -0.139 0.000 0.985 15 R HN 0.415 nan 8.270 nan 0.000 0.489 16 M N 0.132 119.373 119.600 -0.598 0.000 2.492 16 M HA 0.064 4.544 4.480 -0.000 0.000 0.255 16 M C 1.623 177.847 176.300 -0.126 0.000 1.139 16 M CA 1.165 56.209 55.300 -0.426 0.000 1.096 16 M CB 0.496 32.762 32.600 -0.557 0.000 1.360 16 M HN -0.185 nan 8.290 nan 0.000 0.480 17 E N -0.201 119.993 120.200 -0.009 0.000 2.153 17 E HA -0.135 4.215 4.350 -0.000 0.000 0.194 17 E C 1.800 178.551 176.600 0.251 0.000 0.988 17 E CA 1.752 58.269 56.400 0.195 0.000 0.811 17 E CB -0.113 29.751 29.700 0.273 0.000 0.746 17 E HN 0.621 nan 8.360 nan 0.000 0.466 18 S N -1.559 114.204 115.700 0.104 0.000 2.423 18 S HA -0.100 4.370 4.470 -0.000 0.000 0.231 18 S C 2.003 176.662 174.600 0.099 0.000 1.014 18 S CA 1.287 59.539 58.200 0.087 0.000 0.965 18 S CB -0.471 62.682 63.200 -0.078 0.000 0.785 18 S HN 0.189 nan 8.310 nan 0.000 0.495 19 T N 2.329 116.886 114.554 0.005 0.000 2.857 19 T HA 0.055 4.405 4.350 -0.000 0.000 0.266 19 T C 1.964 176.569 174.700 -0.159 0.000 1.048 19 T CA 1.019 63.081 62.100 -0.064 0.000 1.139 19 T CB -0.186 68.613 68.868 -0.116 0.000 0.874 19 T HN 0.462 nan 8.240 nan 0.000 0.455 20 R N -0.127 120.287 120.500 -0.143 0.000 2.083 20 R HA -0.113 4.226 4.340 -0.000 0.000 0.237 20 R C 2.271 178.383 176.300 -0.314 0.000 1.137 20 R CA 1.610 57.576 56.100 -0.223 0.000 0.951 20 R CB -0.409 29.983 30.300 0.154 0.000 0.851 20 R HN 0.402 nan 8.270 nan 0.000 0.434 21 W N 0.828 121.928 121.300 -0.333 0.000 2.335 21 W HA -0.172 4.488 4.660 0.000 0.000 0.311 21 W C 2.118 178.402 176.519 -0.392 0.000 1.213 21 W CA 0.876 57.918 57.345 -0.506 0.000 1.274 21 W CB -0.585 28.800 29.460 -0.124 0.000 1.148 21 W HN 0.080 nan 8.180 nan 0.000 0.498 22 L N -0.253 120.980 121.223 0.018 0.000 2.056 22 L HA -0.100 4.240 4.340 -0.000 0.000 0.207 22 L C 2.130 178.924 176.870 -0.128 0.000 1.078 22 L CA 1.774 56.593 54.840 -0.035 0.000 0.749 22 L CB -1.035 41.039 42.059 0.026 0.000 0.901 22 L HN -0.035 nan 8.230 nan 0.000 0.433 23 L N -0.731 120.396 121.223 -0.160 0.000 2.017 23 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 23 L C 2.690 179.473 176.870 -0.146 0.000 1.073 23 L CA 1.335 56.081 54.840 -0.157 0.000 0.745 23 L CB -0.970 41.012 42.059 -0.127 0.000 0.894 23 L HN 0.358 nan 8.230 nan 0.000 0.432 24 A N 0.014 122.716 122.820 -0.197 0.000 1.883 24 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 24 A C 2.528 179.970 177.584 -0.238 0.000 1.186 24 A CA 1.968 53.842 52.037 -0.272 0.000 0.624 24 A CB -0.873 17.671 19.000 -0.760 0.000 0.822 24 A HN 0.428 nan 8.150 nan 0.000 0.444 25 A N -0.279 122.394 122.820 -0.244 0.000 1.908 25 A HA 0.130 4.450 4.320 -0.000 0.000 0.218 25 A C 2.358 179.868 177.584 -0.123 0.000 1.181 25 A CA 2.091 54.048 52.037 -0.134 0.000 0.627 25 A CB -0.910 18.049 19.000 -0.068 0.000 0.818 25 A HN 1.199 nan 8.150 nan 0.000 0.445 26 A N -1.788 120.928 122.820 -0.172 0.000 2.235 26 A HA 0.392 4.712 4.320 -0.000 0.000 0.208 26 A C 1.774 179.221 177.584 -0.229 0.000 1.172 26 A CA 1.233 53.141 52.037 -0.215 0.000 0.786 26 A CB -1.064 17.704 19.000 -0.386 0.000 0.804 26 A HN 1.984 nan 8.150 nan 0.000 0.479 27 G N -1.468 107.224 108.800 -0.179 0.000 2.160 27 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.244 27 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.244 27 G C 0.006 174.815 174.900 -0.152 0.000 1.022 27 G CA 0.167 45.186 45.100 -0.134 0.000 0.741 27 G HN 0.817 nan 8.290 nan 0.000 0.508 28 V N 0.585 120.380 119.914 -0.198 0.000 2.350 28 V HA 0.365 4.485 4.120 -0.000 0.000 0.276 28 V C 0.752 176.836 176.094 -0.017 0.000 1.028 28 V CA -0.671 61.534 62.300 -0.159 0.000 0.860 28 V CB 1.501 33.124 31.823 -0.333 0.000 0.990 28 V HN 0.434 nan 8.190 nan 0.000 0.453 29 E N 4.272 124.447 120.200 -0.040 0.000 2.384 29 E HA 0.393 4.742 4.350 -0.000 0.000 0.266 29 E C -0.733 175.878 176.600 0.019 0.000 1.012 29 E CA 0.120 56.464 56.400 -0.092 0.000 0.901 29 E CB 0.601 30.249 29.700 -0.087 0.000 0.967 29 E HN 0.587 nan 8.360 nan 0.000 0.435 30 F N -0.080 119.849 119.950 -0.035 0.000 2.629 30 F HA 0.602 5.129 4.527 0.000 0.000 0.316 30 F C -0.509 175.269 175.800 -0.038 0.000 1.081 30 F CA -1.215 56.767 58.000 -0.029 0.000 0.954 30 F CB 1.150 40.134 39.000 -0.027 0.000 1.337 30 F HN 0.195 nan 8.300 nan 0.000 0.474 31 E N 0.282 120.602 120.200 0.199 0.000 2.227 31 E HA 0.432 4.782 4.350 -0.000 0.000 0.268 31 E C -1.398 175.242 176.600 0.067 0.000 0.907 31 E CA -1.011 55.424 56.400 0.058 0.000 0.786 31 E CB 2.361 32.055 29.700 -0.009 0.000 1.191 31 E HN 0.635 nan 8.360 nan 0.000 0.411 32 E N 1.668 121.806 120.200 -0.103 0.000 2.199 32 E HA 0.277 4.627 4.350 -0.000 0.000 0.269 32 E C -0.937 175.351 176.600 -0.520 0.000 0.899 32 E CA -0.714 55.493 56.400 -0.323 0.000 0.772 32 E CB 2.252 31.667 29.700 -0.476 0.000 1.155 32 E HN 0.104 nan 8.360 nan 0.000 0.408 33 K N 3.561 123.679 120.400 -0.469 0.000 2.367 33 K HA 0.283 4.603 4.320 -0.000 0.000 0.263 33 K C -1.349 175.148 176.600 -0.172 0.000 1.000 33 K CA -0.534 55.556 56.287 -0.330 0.000 0.891 33 K CB 0.445 32.805 32.500 -0.234 0.000 1.117 33 K HN 0.270 nan 8.250 nan 0.000 0.443 34 F N 4.933 124.928 119.950 0.075 0.000 2.424 34 F HA 0.319 4.845 4.527 -0.000 0.000 0.356 34 F C 0.652 176.505 175.800 0.089 0.000 1.110 34 F CA -0.802 57.258 58.000 0.100 0.000 1.161 34 F CB 0.481 39.529 39.000 0.080 0.000 1.115 34 F HN 0.319 nan 8.300 nan 0.000 0.507 35 I N 5.135 125.886 120.570 0.301 0.000 2.598 35 I HA 0.020 4.190 4.170 -0.000 0.000 0.284 35 I C 1.140 177.320 176.117 0.104 0.000 1.140 35 I CA 0.390 61.781 61.300 0.151 0.000 1.420 35 I CB 0.587 38.644 38.000 0.096 0.000 1.387 35 I HN 0.592 nan 8.210 nan 0.000 0.553 36 K N 4.070 124.493 120.400 0.039 0.000 2.402 36 K HA 0.193 4.513 4.320 -0.000 0.000 0.203 36 K C -0.000 176.563 176.600 -0.061 0.000 1.077 36 K CA 0.160 56.453 56.287 0.010 0.000 1.051 36 K CB 0.758 33.277 32.500 0.031 0.000 0.907 36 K HN 0.752 nan 8.250 nan 0.000 0.554 37 S N -1.624 114.019 115.700 -0.096 0.000 2.596 37 S HA 0.544 5.014 4.470 -0.000 0.000 0.270 37 S C 0.739 175.240 174.600 -0.165 0.000 1.155 37 S CA -0.364 57.762 58.200 -0.124 0.000 0.827 37 S CB 1.744 64.899 63.200 -0.075 0.000 1.130 37 S HN -0.031 nan 8.310 nan 0.000 0.467 38 A N 0.907 123.628 122.820 -0.165 0.000 1.940 38 A HA -0.124 4.196 4.320 -0.000 0.000 0.219 38 A C 2.022 179.548 177.584 -0.097 0.000 1.176 38 A CA 2.011 53.958 52.037 -0.149 0.000 0.631 38 A CB -1.262 17.670 19.000 -0.113 0.000 0.814 38 A HN 1.040 nan 8.150 nan 0.000 0.446 39 E N -0.041 120.113 120.200 -0.076 0.000 2.077 39 E HA -0.258 4.092 4.350 -0.000 0.000 0.193 39 E C 1.133 177.702 176.600 -0.052 0.000 0.989 39 E CA 1.464 57.831 56.400 -0.054 0.000 0.800 39 E CB -0.374 29.300 29.700 -0.043 0.000 0.746 39 E HN 0.497 nan 8.360 nan 0.000 0.452 40 D N 0.859 121.227 120.400 -0.053 0.000 2.123 40 D HA -0.169 4.471 4.640 -0.000 0.000 0.196 40 D C 2.043 178.317 176.300 -0.043 0.000 0.992 40 D CA 0.963 54.940 54.000 -0.039 0.000 0.833 40 D CB -0.370 40.420 40.800 -0.017 0.000 0.954 40 D HN 0.229 nan 8.370 nan 0.000 0.455 41 L N 1.265 122.451 121.223 -0.063 0.000 2.046 41 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 41 L C 1.341 178.196 176.870 -0.024 0.000 1.077 41 L CA 1.834 56.652 54.840 -0.037 0.000 0.747 41 L CB -0.558 41.457 42.059 -0.074 0.000 0.896 41 L HN -0.181 nan 8.230 nan 0.000 0.432 42 D N -0.375 120.004 120.400 -0.035 0.000 2.178 42 D HA -0.217 4.423 4.640 -0.000 0.000 0.201 42 D C 2.129 178.404 176.300 -0.042 0.000 0.980 42 D CA 1.178 55.162 54.000 -0.027 0.000 0.842 42 D CB -0.031 40.752 40.800 -0.028 0.000 0.948 42 D HN 0.415 nan 8.370 nan 0.000 0.472 43 K N 0.461 120.824 120.400 -0.061 0.000 2.057 43 K HA -0.064 4.256 4.320 -0.000 0.000 0.206 43 K C 2.246 178.755 176.600 -0.152 0.000 1.050 43 K CA 0.526 56.757 56.287 -0.093 0.000 0.935 43 K CB -0.112 32.331 32.500 -0.097 0.000 0.715 43 K HN 0.088 nan 8.250 nan 0.000 0.439 44 L N 0.576 121.701 121.223 -0.163 0.000 2.013 44 L HA -0.241 4.099 4.340 -0.000 0.000 0.212 44 L C 2.665 179.484 176.870 -0.086 0.000 1.073 44 L CA 1.594 56.302 54.840 -0.220 0.000 0.753 44 L CB -0.433 41.564 42.059 -0.104 0.000 0.890 44 L HN 0.209 nan 8.230 nan 0.000 0.432 45 R N -0.262 120.222 120.500 -0.026 0.000 2.081 45 R HA -0.127 4.213 4.340 -0.000 0.000 0.235 45 R C 2.129 178.433 176.300 0.006 0.000 1.131 45 R CA 1.498 57.605 56.100 0.013 0.000 0.960 45 R CB -0.365 29.950 30.300 0.023 0.000 0.856 45 R HN 0.390 nan 8.270 nan 0.000 0.436 46 N N 0.663 119.352 118.700 -0.018 0.000 2.244 46 N HA -0.120 4.620 4.740 -0.000 0.000 0.183 46 N C 0.662 176.169 175.510 -0.004 0.000 1.016 46 N CA 1.170 54.212 53.050 -0.013 0.000 0.866 46 N CB -0.151 38.322 38.487 -0.024 0.000 0.980 46 N HN 0.173 nan 8.380 nan 0.000 0.430 47 D N -0.574 119.811 120.400 -0.024 0.000 2.349 47 D HA 0.143 4.782 4.640 -0.000 0.000 0.224 47 D C 1.041 177.457 176.300 0.193 0.000 1.029 47 D CA 0.370 54.387 54.000 0.028 0.000 0.879 47 D CB -0.122 40.586 40.800 -0.152 0.000 0.906 47 D HN 0.322 nan 8.370 nan 0.000 0.528 48 G N 0.403 109.287 108.800 0.141 0.000 2.136 48 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.242 48 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.242 48 G C 0.631 175.625 174.900 0.156 0.000 0.989 48 G CA -0.052 45.116 45.100 0.114 0.000 0.682 48 G HN 0.296 nan 8.290 nan 0.000 0.522 49 Y N -0.257 120.003 120.300 -0.066 0.000 2.544 49 Y HA 0.411 4.961 4.550 -0.000 0.000 0.286 49 Y C 1.644 177.492 175.900 -0.088 0.000 1.141 49 Y CA 0.381 58.425 58.100 -0.093 0.000 1.299 49 Y CB 0.406 38.782 38.460 -0.139 0.000 1.030 49 Y HN 0.320 nan 8.280 nan 0.000 0.543 50 L N -0.054 121.216 121.223 0.078 0.000 2.377 50 L HA 0.249 4.589 4.340 -0.000 0.000 0.270 50 L C 1.136 177.979 176.870 -0.045 0.000 0.991 50 L CA -0.246 54.615 54.840 0.036 0.000 0.851 50 L CB 1.596 43.705 42.059 0.082 0.000 1.218 50 L HN 0.061 nan 8.230 nan 0.000 0.420 51 M N 2.451 121.957 119.600 -0.157 0.000 2.149 51 M HA -0.117 4.363 4.480 -0.000 0.000 0.261 51 M C 0.351 176.345 176.300 -0.510 0.000 1.064 51 M CA 2.360 57.413 55.300 -0.412 0.000 1.102 51 M CB 0.177 32.371 32.600 -0.677 0.000 1.369 51 M HN 0.497 nan 8.290 nan 0.000 0.408 52 F N 0.357 120.324 119.950 0.029 0.000 2.735 52 F HA 0.272 4.799 4.527 -0.000 0.000 0.304 52 F C 0.358 176.182 175.800 0.040 0.000 1.119 52 F CA -0.500 57.517 58.000 0.028 0.000 1.280 52 F CB 0.299 39.312 39.000 0.021 0.000 0.994 52 F HN 0.189 nan 8.300 nan 0.000 0.520 53 Q N -0.608 119.282 119.800 0.150 0.000 2.460 53 Q HA -0.234 4.105 4.340 -0.000 0.000 0.248 53 Q C -0.390 175.705 176.000 0.158 0.000 0.847 53 Q CA 0.763 56.642 55.803 0.126 0.000 1.214 53 Q CB -2.257 26.547 28.738 0.109 0.000 1.523 53 Q HN 0.550 nan 8.270 nan 0.000 0.602 54 Q N -0.300 119.612 119.800 0.186 0.000 2.399 54 Q HA 0.772 5.112 4.340 -0.000 0.000 0.276 54 Q C 0.103 176.235 176.000 0.219 0.000 1.098 54 Q CA -0.651 55.270 55.803 0.196 0.000 0.827 54 Q CB 2.628 31.460 28.738 0.157 0.000 1.386 54 Q HN 0.138 nan 8.270 nan 0.000 0.443 55 V N -2.183 117.901 119.914 0.282 0.000 2.994 55 V HA 0.665 4.784 4.120 -0.000 0.000 0.318 55 V C -2.573 173.715 176.094 0.324 0.000 1.085 55 V CA -2.687 59.823 62.300 0.350 0.000 0.998 55 V CB 0.812 32.945 31.823 0.517 0.000 1.063 55 V HN 0.587 nan 8.190 nan 0.000 0.447 56 P HA 0.256 nan 4.420 nan 0.000 0.266 56 P C -0.650 176.764 177.300 0.190 0.000 1.195 56 P CA 0.096 63.319 63.100 0.205 0.000 0.768 56 P CB 0.254 31.939 31.700 -0.026 0.000 0.838 57 M N 3.084 122.824 119.600 0.234 0.000 2.386 57 M HA 0.388 4.868 4.480 -0.000 0.000 0.293 57 M C -1.944 174.494 176.300 0.229 0.000 1.120 57 M CA -0.869 54.543 55.300 0.187 0.000 0.909 57 M CB 2.268 34.956 32.600 0.146 0.000 1.661 57 M HN -0.004 nan 8.290 nan 0.000 0.452 58 V N 4.221 124.222 119.914 0.146 0.000 2.531 58 V HA 0.385 4.505 4.120 -0.000 0.000 0.301 58 V C -0.480 175.672 176.094 0.098 0.000 1.034 58 V CA -0.755 61.626 62.300 0.134 0.000 0.865 58 V CB 2.053 33.913 31.823 0.061 0.000 0.995 58 V HN 0.786 nan 8.190 nan 0.000 0.424 59 E N 5.033 125.319 120.200 0.142 0.000 2.105 59 E HA 0.555 4.905 4.350 -0.000 0.000 0.285 59 E C -0.756 175.877 176.600 0.055 0.000 1.055 59 E CA -0.039 56.407 56.400 0.076 0.000 0.843 59 E CB 1.748 31.522 29.700 0.124 0.000 1.067 59 E HN 0.551 nan 8.360 nan 0.000 0.398 60 I N 2.473 123.048 120.570 0.009 0.000 2.644 60 I HA 0.099 4.269 4.170 -0.000 0.000 0.291 60 I C -1.117 174.996 176.117 -0.006 0.000 1.180 60 I CA -0.545 60.780 61.300 0.042 0.000 1.040 60 I CB 1.620 39.680 38.000 0.100 0.000 1.255 60 I HN 0.390 nan 8.210 nan 0.000 0.422 61 D N 5.917 126.346 120.400 0.049 0.000 2.692 61 D HA -0.198 4.442 4.640 -0.000 0.000 0.233 61 D C 0.956 177.247 176.300 -0.014 0.000 1.172 61 D CA 1.716 55.743 54.000 0.044 0.000 0.636 61 D CB -1.071 39.800 40.800 0.119 0.000 1.028 61 D HN 1.222 nan 8.370 nan 0.000 0.419 62 G N -1.337 107.448 108.800 -0.025 0.000 2.162 62 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.260 62 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.260 62 G C 0.348 175.198 174.900 -0.083 0.000 0.976 62 G CA 0.675 45.747 45.100 -0.046 0.000 0.655 62 G HN 0.461 nan 8.290 nan 0.000 0.533 63 M N -0.350 119.184 119.600 -0.111 0.000 2.578 63 M HA 0.477 4.957 4.480 -0.000 0.000 0.321 63 M C 0.010 176.231 176.300 -0.133 0.000 1.182 63 M CA -0.581 54.634 55.300 -0.143 0.000 0.965 63 M CB 1.933 34.407 32.600 -0.210 0.000 1.694 63 M HN -0.031 nan 8.290 nan 0.000 0.461 64 K N 3.062 123.377 120.400 -0.142 0.000 2.299 64 K HA 0.516 4.836 4.320 -0.000 0.000 0.268 64 K C -1.280 175.265 176.600 -0.093 0.000 1.075 64 K CA -0.180 56.030 56.287 -0.128 0.000 0.936 64 K CB 0.762 33.142 32.500 -0.201 0.000 1.228 64 K HN 0.570 nan 8.250 nan 0.000 0.454 65 L N 4.432 125.617 121.223 -0.062 0.000 2.282 65 L HA 0.371 4.711 4.340 -0.000 0.000 0.288 65 L C 0.154 177.033 176.870 0.015 0.000 1.033 65 L CA -0.922 53.890 54.840 -0.046 0.000 0.807 65 L CB 1.341 43.353 42.059 -0.078 0.000 1.209 65 L HN 0.351 nan 8.230 nan 0.000 0.423 66 V N 1.148 121.085 119.914 0.038 0.000 3.177 66 V HA 0.623 4.743 4.120 -0.000 0.000 0.319 66 V C -0.788 175.373 176.094 0.111 0.000 1.125 66 V CA -0.636 61.720 62.300 0.094 0.000 1.029 66 V CB 1.752 33.656 31.823 0.135 0.000 1.119 66 V HN 0.842 nan 8.190 nan 0.000 0.452 67 Q N 0.300 120.169 119.800 0.115 0.000 2.698 67 Q HA -0.130 4.210 4.340 -0.000 0.000 0.196 67 Q C 0.885 176.906 176.000 0.036 0.000 1.408 67 Q CA 0.819 56.669 55.803 0.077 0.000 0.519 67 Q CB -1.547 27.248 28.738 0.096 0.000 0.672 67 Q HN 1.201 nan 8.270 nan 0.000 0.319 68 T N 2.048 116.602 114.554 0.001 0.000 2.649 68 T HA -0.268 4.082 4.350 -0.000 0.000 0.268 68 T C 1.676 176.366 174.700 -0.016 0.000 1.036 68 T CA 2.117 64.199 62.100 -0.030 0.000 1.157 68 T CB -0.008 68.820 68.868 -0.066 0.000 0.861 68 T HN 0.437 nan 8.240 nan 0.000 0.445 69 R N 0.525 121.021 120.500 -0.007 0.000 2.115 69 R HA 0.171 4.511 4.340 -0.000 0.000 0.226 69 R C 2.826 179.156 176.300 0.050 0.000 1.100 69 R CA 0.945 57.050 56.100 0.008 0.000 0.980 69 R CB -0.340 29.966 30.300 0.010 0.000 0.875 69 R HN 0.391 nan 8.270 nan 0.000 0.445 70 A N 1.299 124.155 122.820 0.061 0.000 1.898 70 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 70 A C 2.097 179.745 177.584 0.106 0.000 1.181 70 A CA 1.076 53.166 52.037 0.088 0.000 0.620 70 A CB -0.384 18.661 19.000 0.076 0.000 0.819 70 A HN 0.138 nan 8.150 nan 0.000 0.442 71 I N -0.268 120.347 120.570 0.075 0.000 2.127 71 I HA -0.287 3.882 4.170 -0.000 0.000 0.241 71 I C 2.420 178.606 176.117 0.115 0.000 1.075 71 I CA 1.337 62.689 61.300 0.087 0.000 1.334 71 I CB -0.352 37.672 38.000 0.041 0.000 1.040 71 I HN 0.283 nan 8.210 nan 0.000 0.405 72 L N 0.260 121.521 121.223 0.064 0.000 2.056 72 L HA -0.199 4.141 4.340 -0.000 0.000 0.207 72 L C 2.295 179.193 176.870 0.046 0.000 1.078 72 L CA 1.165 56.036 54.840 0.051 0.000 0.749 72 L CB -0.727 41.335 42.059 0.005 0.000 0.901 72 L HN 0.309 nan 8.230 nan 0.000 0.433 73 N N -0.597 118.150 118.700 0.078 0.000 2.120 73 N HA -0.234 4.506 4.740 -0.000 0.000 0.188 73 N C 1.703 177.330 175.510 0.196 0.000 1.024 73 N CA 1.229 54.361 53.050 0.137 0.000 0.852 73 N CB -0.468 38.168 38.487 0.250 0.000 1.003 73 N HN 0.313 nan 8.380 nan 0.000 0.424 74 Y N 1.497 121.848 120.300 0.085 0.000 2.114 74 Y HA -0.080 4.470 4.550 -0.000 0.000 0.284 74 Y C 2.166 178.104 175.900 0.063 0.000 1.143 74 Y CA 1.411 59.552 58.100 0.068 0.000 1.135 74 Y CB -0.403 38.085 38.460 0.046 0.000 0.980 74 Y HN -0.036 nan 8.280 nan 0.000 0.499 75 I N 0.061 120.713 120.570 0.136 0.000 2.208 75 I HA -0.355 3.815 4.170 -0.000 0.000 0.245 75 I C 2.658 178.829 176.117 0.090 0.000 1.097 75 I CA 1.311 62.695 61.300 0.140 0.000 1.363 75 I CB -0.750 37.366 38.000 0.194 0.000 1.051 75 I HN 0.353 nan 8.210 nan 0.000 0.413 76 A N -0.025 122.806 122.820 0.019 0.000 1.902 76 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 76 A C 2.483 180.092 177.584 0.042 0.000 1.181 76 A CA 2.200 54.218 52.037 -0.032 0.000 0.623 76 A CB -0.673 18.153 19.000 -0.290 0.000 0.818 76 A HN 0.395 nan 8.150 nan 0.000 0.443 77 S N -0.585 115.155 115.700 0.068 0.000 2.371 77 S HA -0.119 4.351 4.470 -0.000 0.000 0.224 77 S C 1.982 176.486 174.600 -0.160 0.000 1.029 77 S CA 1.452 59.671 58.200 0.030 0.000 0.978 77 S CB -0.224 62.982 63.200 0.010 0.000 0.833 77 S HN 0.681 nan 8.310 nan 0.000 0.466 78 K N 0.279 120.460 120.400 -0.364 0.000 2.097 78 K HA -0.112 4.208 4.320 -0.000 0.000 0.206 78 K C 0.530 176.778 176.600 -0.587 0.000 1.049 78 K CA 1.304 57.234 56.287 -0.595 0.000 0.933 78 K CB -0.139 31.805 32.500 -0.927 0.000 0.717 78 K HN 0.382 nan 8.250 nan 0.000 0.442 79 Y N 0.846 121.084 120.300 -0.103 0.000 2.625 79 Y HA 0.238 4.788 4.550 -0.000 0.000 0.285 79 Y C -0.519 175.347 175.900 -0.057 0.000 1.168 79 Y CA -0.313 57.746 58.100 -0.069 0.000 1.250 79 Y CB -0.450 37.973 38.460 -0.060 0.000 1.130 79 Y HN 0.176 nan 8.280 nan 0.000 0.526 80 N N 0.432 119.145 118.700 0.021 0.000 2.738 80 N HA -0.220 4.520 4.740 -0.000 0.000 0.249 80 N C -0.266 175.258 175.510 0.023 0.000 1.047 80 N CA 0.370 53.428 53.050 0.014 0.000 0.707 80 N CB -1.283 37.202 38.487 -0.003 0.000 0.937 80 N HN 0.396 nan 8.380 nan 0.000 0.545 81 L N -0.615 120.631 121.223 0.039 0.000 3.014 81 L HA 0.199 4.539 4.340 -0.000 0.000 0.263 81 L C 0.060 176.949 176.870 0.032 0.000 1.207 81 L CA -0.076 54.764 54.840 0.000 0.000 1.017 81 L CB 0.243 42.280 42.059 -0.036 0.000 1.360 81 L HN 0.274 nan 8.230 nan 0.000 0.560 82 Y N 1.124 121.401 120.300 -0.038 0.000 2.713 82 Y HA 0.501 5.050 4.550 -0.000 0.000 0.269 82 Y C 0.989 176.868 175.900 -0.035 0.000 1.106 82 Y CA -0.594 57.488 58.100 -0.030 0.000 1.174 82 Y CB 0.097 38.541 38.460 -0.026 0.000 1.186 82 Y HN 0.202 nan 8.280 nan 0.000 0.555 83 G N 1.622 110.498 108.800 0.127 0.000 2.796 83 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.226 83 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.226 83 G C 0.734 175.636 174.900 0.004 0.000 1.381 83 G CA 0.087 45.214 45.100 0.046 0.000 0.867 83 G HN 0.487 nan 8.290 nan 0.000 0.552 84 K N -0.446 119.944 120.400 -0.016 0.000 2.354 84 K HA 0.421 4.741 4.320 -0.000 0.000 0.194 84 K C 0.451 177.026 176.600 -0.042 0.000 1.038 84 K CA 1.157 57.428 56.287 -0.027 0.000 1.052 84 K CB 0.455 32.942 32.500 -0.022 0.000 0.861 84 K HN 0.913 nan 8.250 nan 0.000 0.535 85 D N -0.300 120.069 120.400 -0.052 0.000 2.692 85 D HA 0.011 4.651 4.640 -0.000 0.000 0.303 85 D C 0.637 176.887 176.300 -0.083 0.000 1.278 85 D CA -0.778 53.185 54.000 -0.062 0.000 0.852 85 D CB 0.219 40.994 40.800 -0.042 0.000 1.375 85 D HN 0.020 nan 8.370 nan 0.000 0.453 86 I N -1.364 119.158 120.570 -0.080 0.000 2.761 86 I HA 0.042 4.212 4.170 -0.000 0.000 0.261 86 I C 1.391 177.462 176.117 -0.077 0.000 1.198 86 I CA 0.619 61.860 61.300 -0.099 0.000 1.482 86 I CB -0.044 37.904 38.000 -0.087 0.000 1.100 86 I HN 0.202 nan 8.210 nan 0.000 0.445 87 K N 1.151 121.519 120.400 -0.053 0.000 2.103 87 K HA -0.086 4.234 4.320 -0.000 0.000 0.204 87 K C 2.011 178.584 176.600 -0.046 0.000 1.052 87 K CA 1.562 57.825 56.287 -0.041 0.000 0.945 87 K CB -0.087 32.398 32.500 -0.024 0.000 0.722 87 K HN 0.451 nan 8.250 nan 0.000 0.443 88 E N 0.468 120.644 120.200 -0.041 0.000 2.106 88 E HA -0.147 4.203 4.350 -0.000 0.000 0.192 88 E C 2.028 178.604 176.600 -0.041 0.000 0.984 88 E CA 0.804 57.185 56.400 -0.032 0.000 0.806 88 E CB 0.091 29.784 29.700 -0.012 0.000 0.750 88 E HN 0.212 nan 8.360 nan 0.000 0.458 89 R N 0.334 120.792 120.500 -0.071 0.000 2.096 89 R HA -0.102 4.238 4.340 -0.000 0.000 0.235 89 R C 2.346 178.620 176.300 -0.044 0.000 1.127 89 R CA 0.996 57.043 56.100 -0.089 0.000 0.968 89 R CB -0.264 29.847 30.300 -0.315 0.000 0.861 89 R HN 0.091 nan 8.270 nan 0.000 0.440 90 A N 1.423 124.202 122.820 -0.068 0.000 1.902 90 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 90 A C 2.204 179.722 177.584 -0.111 0.000 1.181 90 A CA 1.136 53.137 52.037 -0.059 0.000 0.623 90 A CB -0.499 18.471 19.000 -0.049 0.000 0.818 90 A HN 0.159 nan 8.150 nan 0.000 0.443 91 L N -0.676 120.439 121.223 -0.180 0.000 2.017 91 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 91 L C 2.523 178.985 176.870 -0.681 0.000 1.073 91 L CA 1.348 55.914 54.840 -0.457 0.000 0.745 91 L CB -0.681 41.145 42.059 -0.388 0.000 0.894 91 L HN 0.352 nan 8.230 nan 0.000 0.432 92 I N 0.066 120.458 120.570 -0.296 0.000 2.151 92 I HA -0.333 3.837 4.170 -0.000 0.000 0.243 92 I C 2.220 178.353 176.117 0.026 0.000 1.080 92 I CA 1.396 62.645 61.300 -0.086 0.000 1.339 92 I CB -0.429 37.644 38.000 0.122 0.000 1.039 92 I HN 0.292 nan 8.210 nan 0.000 0.409 93 D N 0.341 120.786 120.400 0.074 0.000 2.117 93 D HA -0.218 4.422 4.640 -0.000 0.000 0.197 93 D C 2.098 178.457 176.300 0.098 0.000 0.987 93 D CA 1.313 55.387 54.000 0.123 0.000 0.829 93 D CB -0.227 40.648 40.800 0.125 0.000 0.961 93 D HN 0.323 nan 8.370 nan 0.000 0.460 94 M N -0.334 119.289 119.600 0.039 0.000 2.117 94 M HA -0.240 4.240 4.480 -0.000 0.000 0.262 94 M C 1.792 178.271 176.300 0.298 0.000 1.065 94 M CA 1.399 56.770 55.300 0.118 0.000 1.114 94 M CB -0.076 32.569 32.600 0.076 0.000 1.361 94 M HN -0.043 nan 8.290 nan 0.000 0.408 95 Y N 0.991 121.416 120.300 0.208 0.000 2.145 95 Y HA -0.181 4.369 4.550 -0.000 0.000 0.286 95 Y C 2.408 178.507 175.900 0.332 0.000 1.145 95 Y CA 1.439 59.755 58.100 0.361 0.000 1.148 95 Y CB -1.494 37.200 38.460 0.390 0.000 0.981 95 Y HN 0.473 nan 8.280 nan 0.000 0.507 96 I N -2.478 118.306 120.570 0.357 0.000 2.928 96 I HA -0.025 4.145 4.170 -0.000 0.000 0.266 96 I C 1.621 177.825 176.117 0.146 0.000 1.234 96 I CA 1.194 62.627 61.300 0.222 0.000 1.483 96 I CB -0.242 37.884 38.000 0.210 0.000 1.097 96 I HN -0.031 nan 8.210 nan 0.000 0.455 97 E N 2.043 122.342 120.200 0.165 0.000 2.216 97 E HA -0.018 4.331 4.350 -0.000 0.000 0.192 97 E C 2.281 178.970 176.600 0.149 0.000 0.988 97 E CA 1.159 57.629 56.400 0.116 0.000 0.834 97 E CB -0.172 29.591 29.700 0.104 0.000 0.772 97 E HN 0.669 nan 8.360 nan 0.000 0.479 98 G N 1.507 110.461 108.800 0.256 0.000 2.421 98 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.216 98 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.216 98 G C 1.752 176.764 174.900 0.186 0.000 1.171 98 G CA 0.510 45.813 45.100 0.338 0.000 0.775 98 G HN 0.187 nan 8.290 nan 0.000 0.543 99 I N 1.480 122.177 120.570 0.212 0.000 2.208 99 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 99 I C 3.300 179.370 176.117 -0.078 0.000 1.097 99 I CA 1.021 62.328 61.300 0.011 0.000 1.363 99 I CB -0.230 37.747 38.000 -0.039 0.000 1.051 99 I HN 0.248 nan 8.210 nan 0.000 0.413 100 A N 0.463 123.256 122.820 -0.045 0.000 1.902 100 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 100 A C 1.949 179.487 177.584 -0.075 0.000 1.181 100 A CA 2.157 54.151 52.037 -0.072 0.000 0.623 100 A CB -0.607 18.360 19.000 -0.055 0.000 0.818 100 A HN 0.339 nan 8.150 nan 0.000 0.443 101 D N -0.564 119.800 120.400 -0.060 0.000 2.097 101 D HA -0.129 4.511 4.640 -0.000 0.000 0.195 101 D C 1.834 178.040 176.300 -0.155 0.000 0.989 101 D CA 1.306 55.269 54.000 -0.060 0.000 0.827 101 D CB -0.374 40.448 40.800 0.038 0.000 0.966 101 D HN 0.339 nan 8.370 nan 0.000 0.456 102 L N 0.702 121.714 121.223 -0.352 0.000 2.027 102 L HA 0.063 4.403 4.340 -0.000 0.000 0.206 102 L C 2.202 178.965 176.870 -0.178 0.000 1.074 102 L CA 2.045 56.644 54.840 -0.402 0.000 0.745 102 L CB -1.061 40.583 42.059 -0.693 0.000 0.898 102 L HN 0.070 nan 8.230 nan 0.000 0.433 103 G N -1.127 107.594 108.800 -0.132 0.000 2.469 103 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.219 103 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.219 103 G C 1.504 176.373 174.900 -0.052 0.000 1.150 103 G CA 1.007 46.076 45.100 -0.052 0.000 0.763 103 G HN 0.464 nan 8.290 nan 0.000 0.561 104 E N 0.224 120.385 120.200 -0.066 0.000 2.077 104 E HA -0.051 4.299 4.350 -0.000 0.000 0.193 104 E C 2.651 179.223 176.600 -0.047 0.000 0.989 104 E CA 0.995 57.362 56.400 -0.055 0.000 0.800 104 E CB -0.296 29.373 29.700 -0.053 0.000 0.746 104 E HN 0.505 nan 8.360 nan 0.000 0.452 105 M N -0.389 119.183 119.600 -0.047 0.000 2.080 105 M HA -0.166 4.314 4.480 -0.000 0.000 0.260 105 M C 2.192 178.474 176.300 -0.030 0.000 1.068 105 M CA 1.491 56.771 55.300 -0.033 0.000 1.109 105 M CB -0.360 32.222 32.600 -0.030 0.000 1.342 105 M HN 0.156 nan 8.290 nan 0.000 0.405 106 I N -0.124 120.425 120.570 -0.035 0.000 2.252 106 I HA -0.256 3.913 4.170 -0.000 0.000 0.245 106 I C 2.413 178.505 176.117 -0.042 0.000 1.102 106 I CA 0.700 61.982 61.300 -0.029 0.000 1.385 106 I CB -0.388 37.604 38.000 -0.014 0.000 1.064 106 I HN 0.253 nan 8.210 nan 0.000 0.414 107 L N 0.880 122.074 121.223 -0.049 0.000 2.042 107 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 107 L C 2.071 178.928 176.870 -0.022 0.000 1.076 107 L CA 2.002 56.813 54.840 -0.048 0.000 0.749 107 L CB -0.382 41.651 42.059 -0.044 0.000 0.893 107 L HN 0.164 nan 8.230 nan 0.000 0.432 108 L N -1.298 119.909 121.223 -0.025 0.000 2.558 108 L HA -0.020 4.320 4.340 -0.000 0.000 0.225 108 L C 2.170 179.040 176.870 -0.000 0.000 1.128 108 L CA -0.236 54.593 54.840 -0.019 0.000 0.868 108 L CB -0.312 41.724 42.059 -0.038 0.000 1.006 108 L HN 0.302 nan 8.230 nan 0.000 0.454 109 L N 1.859 123.081 121.223 -0.001 0.000 2.021 109 L HA -0.152 4.188 4.340 -0.000 0.000 0.215 109 L C -0.477 176.407 176.870 0.024 0.000 1.074 109 L CA 2.338 57.184 54.840 0.008 0.000 0.760 109 L CB -1.337 40.724 42.059 0.003 0.000 0.889 109 L HN 0.146 nan 8.230 nan 0.000 0.433 110 P HA -0.077 nan 4.420 nan 0.000 0.230 110 P C 1.750 179.095 177.300 0.074 0.000 1.158 110 P CA 0.824 63.956 63.100 0.053 0.000 0.769 110 P CB 0.046 31.787 31.700 0.068 0.000 0.807 111 V N -1.109 118.851 119.914 0.076 0.000 3.647 111 V HA 0.017 4.137 4.120 -0.000 0.000 0.279 111 V C 0.861 176.994 176.094 0.066 0.000 1.314 111 V CA 0.241 62.602 62.300 0.102 0.000 1.125 111 V CB -0.592 31.291 31.823 0.100 0.000 0.907 111 V HN 0.096 nan 8.190 nan 0.000 0.434 112 C N 1.707 121.031 119.300 0.041 0.000 2.689 112 C HA 0.259 4.719 4.460 -0.000 0.000 0.409 112 C C -1.777 173.234 174.990 0.034 0.000 1.293 112 C CA -1.129 57.907 59.018 0.030 0.000 2.136 112 C CB -0.367 27.385 27.740 0.019 0.000 2.719 112 C HN 0.316 nan 8.230 nan 0.000 0.644 113 P HA 0.110 nan 4.420 nan 0.000 0.266 113 P C -1.987 175.326 177.300 0.023 0.000 1.195 113 P CA -0.541 62.575 63.100 0.027 0.000 0.768 113 P CB -0.003 31.710 31.700 0.022 0.000 0.838 114 P HA -0.190 nan 4.420 nan 0.000 0.219 114 P C 1.243 178.551 177.300 0.015 0.000 1.146 114 P CA 1.275 64.386 63.100 0.018 0.000 0.808 114 P CB -0.193 31.517 31.700 0.016 0.000 0.779 115 E N 0.450 120.658 120.200 0.014 0.000 2.418 115 E HA -0.161 4.189 4.350 -0.000 0.000 0.197 115 E C 1.127 177.733 176.600 0.011 0.000 1.026 115 E CA 1.141 57.548 56.400 0.011 0.000 0.862 115 E CB -0.547 29.159 29.700 0.010 0.000 0.799 115 E HN 0.365 nan 8.360 nan 0.000 0.518 116 E N 0.582 120.789 120.200 0.012 0.000 2.460 116 E HA 0.041 4.391 4.350 -0.000 0.000 0.200 116 E C 1.800 178.407 176.600 0.012 0.000 1.011 116 E CA -0.046 56.361 56.400 0.011 0.000 0.912 116 E CB 0.318 30.025 29.700 0.012 0.000 0.953 116 E HN 0.183 nan 8.360 nan 0.000 0.494 117 K N 1.400 121.808 120.400 0.013 0.000 2.097 117 K HA -0.173 4.147 4.320 -0.000 0.000 0.205 117 K C 1.122 177.729 176.600 0.011 0.000 1.050 117 K CA 1.555 57.850 56.287 0.014 0.000 0.938 117 K CB 0.160 32.670 32.500 0.016 0.000 0.718 117 K HN -0.094 nan 8.250 nan 0.000 0.442 118 D N 0.773 121.180 120.400 0.011 0.000 2.104 118 D HA -0.150 4.490 4.640 -0.000 0.000 0.194 118 D C 1.822 178.127 176.300 0.009 0.000 0.994 118 D CA 1.600 55.605 54.000 0.010 0.000 0.830 118 D CB -0.271 40.535 40.800 0.009 0.000 0.959 118 D HN 0.399 nan 8.370 nan 0.000 0.452 119 A N 0.536 123.361 122.820 0.008 0.000 1.930 119 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 119 A C 2.089 179.678 177.584 0.008 0.000 1.175 119 A CA 1.225 53.266 52.037 0.007 0.000 0.627 119 A CB -0.227 18.777 19.000 0.007 0.000 0.815 119 A HN -0.027 nan 8.150 nan 0.000 0.443 120 K N -0.715 119.690 120.400 0.008 0.000 2.155 120 K HA -0.016 4.304 4.320 -0.000 0.000 0.203 120 K C 1.865 178.469 176.600 0.006 0.000 1.052 120 K CA 0.934 57.225 56.287 0.008 0.000 0.948 120 K CB -0.501 32.004 32.500 0.007 0.000 0.728 120 K HN 0.424 nan 8.250 nan 0.000 0.448 121 L N 1.085 122.312 121.223 0.007 0.000 2.046 121 L HA -0.096 4.243 4.340 -0.000 0.000 0.208 121 L C 2.109 178.981 176.870 0.004 0.000 1.077 121 L CA 2.046 56.889 54.840 0.005 0.000 0.747 121 L CB -0.812 41.252 42.059 0.008 0.000 0.896 121 L HN 0.109 nan 8.230 nan 0.000 0.432 122 A N -0.888 121.935 122.820 0.005 0.000 1.933 122 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 122 A C 2.225 179.811 177.584 0.004 0.000 1.175 122 A CA 1.775 53.815 52.037 0.005 0.000 0.628 122 A CB -0.915 18.088 19.000 0.006 0.000 0.814 122 A HN 0.472 nan 8.150 nan 0.000 0.444 123 L N -0.043 121.184 121.223 0.007 0.000 2.046 123 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 123 L C 2.219 179.098 176.870 0.014 0.000 1.077 123 L CA 1.652 56.498 54.840 0.010 0.000 0.747 123 L CB -0.418 41.649 42.059 0.013 0.000 0.896 123 L HN 0.435 nan 8.230 nan 0.000 0.432 124 I N -0.615 119.959 120.570 0.008 0.000 2.179 124 I HA -0.344 3.826 4.170 -0.000 0.000 0.242 124 I C 2.412 178.518 176.117 -0.018 0.000 1.088 124 I CA 1.470 62.771 61.300 0.001 0.000 1.357 124 I CB -0.367 37.627 38.000 -0.011 0.000 1.051 124 I HN 0.244 nan 8.210 nan 0.000 0.409 125 K N 0.188 120.575 120.400 -0.022 0.000 2.097 125 K HA -0.224 4.096 4.320 -0.000 0.000 0.206 125 K C 2.142 178.721 176.600 -0.034 0.000 1.049 125 K CA 1.205 57.469 56.287 -0.039 0.000 0.933 125 K CB -0.192 32.298 32.500 -0.017 0.000 0.717 125 K HN 0.288 nan 8.250 nan 0.000 0.442 126 E N 1.689 121.883 120.200 -0.011 0.000 2.051 126 E HA -0.198 4.152 4.350 -0.000 0.000 0.192 126 E C 1.689 178.286 176.600 -0.005 0.000 0.991 126 E CA 1.472 57.870 56.400 -0.003 0.000 0.799 126 E CB 0.159 29.860 29.700 0.002 0.000 0.748 126 E HN 0.211 nan 8.360 nan 0.000 0.449 127 K N 0.073 120.483 120.400 0.016 0.000 2.148 127 K HA -0.058 4.262 4.320 -0.000 0.000 0.204 127 K C 2.321 178.964 176.600 0.070 0.000 1.050 127 K CA 0.902 57.221 56.287 0.053 0.000 0.942 127 K CB -0.057 32.547 32.500 0.172 0.000 0.724 127 K HN 0.173 nan 8.250 nan 0.000 0.446 128 I N 1.439 121.992 120.570 -0.028 0.000 2.179 128 I HA -0.315 3.855 4.170 -0.000 0.000 0.242 128 I C 2.019 177.957 176.117 -0.298 0.000 1.088 128 I CA 1.489 62.624 61.300 -0.274 0.000 1.357 128 I CB -0.130 37.557 38.000 -0.522 0.000 1.051 128 I HN 0.105 nan 8.210 nan 0.000 0.409 129 K N 0.373 120.703 120.400 -0.117 0.000 2.057 129 K HA -0.087 4.233 4.320 -0.000 0.000 0.206 129 K C 1.434 178.118 176.600 0.140 0.000 1.050 129 K CA 1.284 57.617 56.287 0.077 0.000 0.935 129 K CB -0.140 32.414 32.500 0.089 0.000 0.715 129 K HN 0.277 nan 8.250 nan 0.000 0.439 130 N N -0.297 118.425 118.700 0.036 0.000 2.250 130 N HA 0.032 4.772 4.740 -0.000 0.000 0.190 130 N C 1.214 176.692 175.510 -0.052 0.000 1.116 130 N CA 0.367 53.430 53.050 0.022 0.000 0.881 130 N CB 0.848 39.335 38.487 -0.001 0.000 1.006 130 N HN 0.163 nan 8.380 nan 0.000 0.491 131 R N -1.079 119.340 120.500 -0.134 0.000 2.411 131 R HA 0.167 4.507 4.340 -0.000 0.000 0.176 131 R C 1.156 177.233 176.300 -0.372 0.000 1.072 131 R CA 0.162 56.067 56.100 -0.324 0.000 1.132 131 R CB -0.086 29.891 30.300 -0.537 0.000 1.203 131 R HN -0.088 nan 8.270 nan 0.000 0.537 132 Y N -0.140 120.123 120.300 -0.061 0.000 2.176 132 Y HA 0.015 4.565 4.550 -0.000 0.000 0.291 132 Y C 2.010 177.973 175.900 0.106 0.000 1.122 132 Y CA 1.082 59.183 58.100 0.002 0.000 1.128 132 Y CB -0.290 38.242 38.460 0.120 0.000 1.005 132 Y HN 0.034 nan 8.280 nan 0.000 0.509 133 F N -0.099 119.779 119.950 -0.120 0.000 2.134 133 F HA -0.050 4.477 4.527 -0.000 0.000 0.299 133 F C -0.535 174.970 175.800 -0.491 0.000 1.097 133 F CA 0.283 57.981 58.000 -0.503 0.000 1.264 133 F CB -2.353 35.854 39.000 -1.323 0.000 1.001 133 F HN 0.055 nan 8.300 nan 0.000 0.479 134 P HA -0.160 nan 4.420 nan 0.000 0.216 134 P C 1.585 178.856 177.300 -0.048 0.000 1.150 134 P CA 2.276 65.437 63.100 0.101 0.000 0.837 134 P CB -0.121 31.642 31.700 0.105 0.000 0.786 135 A N -1.643 121.062 122.820 -0.191 0.000 1.898 135 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 135 A C 1.823 179.146 177.584 -0.435 0.000 1.181 135 A CA 1.364 53.183 52.037 -0.363 0.000 0.620 135 A CB -1.637 17.034 19.000 -0.549 0.000 0.819 135 A HN 0.078 nan 8.150 nan 0.000 0.442 136 F N -0.301 119.573 119.950 -0.127 0.000 2.293 136 F HA 0.038 4.565 4.527 -0.000 0.000 0.297 136 F C 2.241 177.931 175.800 -0.183 0.000 1.089 136 F CA 1.252 59.128 58.000 -0.207 0.000 1.377 136 F CB -0.492 38.388 39.000 -0.200 0.000 1.051 136 F HN 0.288 nan 8.300 nan 0.000 0.511 137 E N 0.997 121.212 120.200 0.026 0.000 2.110 137 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 137 E C 2.214 178.811 176.600 -0.005 0.000 0.988 137 E CA 1.391 57.818 56.400 0.046 0.000 0.804 137 E CB -0.170 29.652 29.700 0.204 0.000 0.745 137 E HN 0.253 nan 8.360 nan 0.000 0.458 138 K N -0.257 120.120 120.400 -0.038 0.000 2.026 138 K HA -0.134 4.186 4.320 -0.000 0.000 0.208 138 K C 1.979 178.499 176.600 -0.134 0.000 1.048 138 K CA 1.532 57.776 56.287 -0.072 0.000 0.929 138 K CB -0.117 32.336 32.500 -0.080 0.000 0.713 138 K HN 0.083 nan 8.250 nan 0.000 0.439 139 V N 1.903 121.705 119.914 -0.187 0.000 2.295 139 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 139 V C 2.376 178.204 176.094 -0.443 0.000 1.049 139 V CA 1.678 63.814 62.300 -0.273 0.000 1.024 139 V CB -0.369 31.260 31.823 -0.322 0.000 0.648 139 V HN 0.334 nan 8.190 nan 0.000 0.447 140 L N -0.269 120.800 121.223 -0.257 0.000 2.083 140 L HA -0.220 4.120 4.340 -0.000 0.000 0.209 140 L C 2.563 179.338 176.870 -0.158 0.000 1.083 140 L CA 1.928 56.661 54.840 -0.179 0.000 0.752 140 L CB -0.560 41.487 42.059 -0.020 0.000 0.899 140 L HN 0.321 nan 8.230 nan 0.000 0.433 141 K N 0.053 120.381 120.400 -0.120 0.000 2.155 141 K HA -0.140 4.180 4.320 -0.000 0.000 0.203 141 K C 2.346 178.905 176.600 -0.069 0.000 1.052 141 K CA 1.260 57.513 56.287 -0.056 0.000 0.948 141 K CB 0.063 32.544 32.500 -0.032 0.000 0.728 141 K HN 0.320 nan 8.250 nan 0.000 0.448 142 S N 0.364 115.970 115.700 -0.156 0.000 2.399 142 S HA -0.173 4.297 4.470 -0.000 0.000 0.231 142 S C 1.645 176.235 174.600 -0.017 0.000 1.022 142 S CA 1.386 59.525 58.200 -0.102 0.000 0.983 142 S CB -0.468 62.658 63.200 -0.123 0.000 0.803 142 S HN 0.673 nan 8.310 nan 0.000 0.480 143 H N -1.857 117.234 119.070 0.034 0.000 3.255 143 H HA 0.535 5.091 4.556 -0.000 0.000 0.256 143 H C 1.568 176.913 175.328 0.029 0.000 1.049 143 H CA -0.222 55.849 56.048 0.038 0.000 1.202 143 H CB -0.469 29.326 29.762 0.056 0.000 1.497 143 H HN 0.466 nan 8.280 nan 0.000 0.503 144 G N 0.484 109.496 108.800 0.353 0.000 2.212 144 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.266 144 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.266 144 G C 0.188 175.170 174.900 0.135 0.000 0.978 144 G CA 0.393 45.601 45.100 0.181 0.000 0.632 144 G HN 0.592 nan 8.290 nan 0.000 0.537 145 Q N -0.056 119.812 119.800 0.114 0.000 2.368 145 Q HA 0.404 4.744 4.340 -0.000 0.000 0.237 145 Q C 0.538 176.503 176.000 -0.060 0.000 0.987 145 Q CA -0.270 55.493 55.803 -0.066 0.000 0.896 145 Q CB 0.567 29.124 28.738 -0.302 0.000 1.241 145 Q HN 0.135 nan 8.270 nan 0.000 0.485 146 D N -0.242 120.067 120.400 -0.151 0.000 2.312 146 D HA -0.022 4.618 4.640 -0.000 0.000 0.211 146 D C -0.549 175.381 176.300 -0.618 0.000 0.964 146 D CA 1.161 54.928 54.000 -0.389 0.000 0.877 146 D CB 0.217 40.686 40.800 -0.551 0.000 0.924 146 D HN 0.309 nan 8.370 nan 0.000 0.515 147 Y N -0.911 119.386 120.300 -0.005 0.000 2.536 147 Y HA 0.318 4.868 4.550 -0.000 0.000 0.347 147 Y C 1.166 177.111 175.900 0.074 0.000 1.000 147 Y CA -0.875 57.236 58.100 0.018 0.000 1.051 147 Y CB 1.382 39.840 38.460 -0.003 0.000 1.259 147 Y HN -0.361 nan 8.280 nan 0.000 0.468 148 L N 0.809 122.212 121.223 0.300 0.000 2.046 148 L HA -0.040 4.300 4.340 -0.000 0.000 0.208 148 L C -0.164 176.992 176.870 0.476 0.000 1.077 148 L CA 1.081 56.154 54.840 0.389 0.000 0.747 148 L CB -0.132 42.137 42.059 0.350 0.000 0.896 148 L HN 0.329 nan 8.230 nan 0.000 0.432 149 V N -1.134 118.964 119.914 0.308 0.000 2.709 149 V HA 0.540 4.660 4.120 -0.000 0.000 0.308 149 V C 0.686 176.840 176.094 0.100 0.000 1.062 149 V CA -0.235 62.197 62.300 0.219 0.000 0.901 149 V CB 1.340 33.266 31.823 0.172 0.000 1.003 149 V HN 0.362 nan 8.190 nan 0.000 0.425 150 G N 4.126 112.959 108.800 0.055 0.000 2.166 150 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.260 150 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.260 150 G C 0.604 175.502 174.900 -0.003 0.000 0.986 150 G CA 0.776 45.885 45.100 0.015 0.000 0.683 150 G HN 1.414 nan 8.290 nan 0.000 0.527 151 N N -1.317 117.384 118.700 0.001 0.000 2.721 151 N HA -0.192 4.548 4.740 -0.000 0.000 0.249 151 N C 0.008 175.559 175.510 0.068 0.000 1.072 151 N CA 2.353 55.436 53.050 0.055 0.000 0.710 151 N CB -0.870 37.620 38.487 0.005 0.000 0.993 151 N HN 1.248 nan 8.380 nan 0.000 0.547 152 K N -0.331 120.022 120.400 -0.077 0.000 2.546 152 K HA 0.444 4.764 4.320 -0.000 0.000 0.264 152 K C -0.928 175.262 176.600 -0.684 0.000 0.937 152 K CA -0.907 55.142 56.287 -0.395 0.000 0.833 152 K CB 0.828 33.214 32.500 -0.190 0.000 1.378 152 K HN 0.020 nan 8.250 nan 0.000 0.432 153 L N 3.170 123.775 121.223 -1.031 0.000 2.540 153 L HA 0.196 4.536 4.340 -0.000 0.000 0.276 153 L C -0.657 176.067 176.870 -0.243 0.000 1.212 153 L CA 1.307 55.761 54.840 -0.643 0.000 0.893 153 L CB 0.318 42.121 42.059 -0.427 0.000 1.138 153 L HN 0.762 nan 8.230 nan 0.000 0.491 154 S N 4.028 119.664 115.700 -0.108 0.000 2.697 154 S HA 0.545 5.015 4.470 -0.000 0.000 0.289 154 S C 0.769 175.303 174.600 -0.109 0.000 1.149 154 S CA -0.392 57.767 58.200 -0.068 0.000 0.850 154 S CB 1.274 64.470 63.200 -0.008 0.000 1.151 154 S HN 0.783 nan 8.310 nan 0.000 0.491 155 R N 0.241 120.635 120.500 -0.177 0.000 2.159 155 R HA -0.011 4.328 4.340 -0.000 0.000 0.237 155 R C 1.983 178.012 176.300 -0.453 0.000 1.131 155 R CA 1.496 57.356 56.100 -0.399 0.000 0.982 155 R CB -1.192 28.844 30.300 -0.440 0.000 0.868 155 R HN 0.657 nan 8.270 nan 0.000 0.453 156 A N 2.188 124.914 122.820 -0.157 0.000 1.908 156 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 156 A C 1.684 179.239 177.584 -0.048 0.000 1.181 156 A CA 1.916 53.947 52.037 -0.009 0.000 0.627 156 A CB -0.531 18.575 19.000 0.178 0.000 0.818 156 A HN 0.465 nan 8.150 nan 0.000 0.445 157 D N -0.001 120.388 120.400 -0.018 0.000 2.117 157 D HA -0.127 4.513 4.640 -0.000 0.000 0.197 157 D C 1.936 178.202 176.300 -0.056 0.000 0.987 157 D CA 1.225 55.227 54.000 0.003 0.000 0.829 157 D CB -0.275 40.602 40.800 0.130 0.000 0.961 157 D HN 0.357 nan 8.370 nan 0.000 0.460 158 I N 1.369 121.877 120.570 -0.102 0.000 2.202 158 I HA -0.197 3.973 4.170 -0.000 0.000 0.242 158 I C 2.313 178.330 176.117 -0.168 0.000 1.091 158 I CA 1.289 62.539 61.300 -0.084 0.000 1.368 158 I CB -1.373 36.566 38.000 -0.102 0.000 1.058 158 I HN 0.084 nan 8.210 nan 0.000 0.410 159 H N 0.278 119.253 119.070 -0.157 0.000 2.387 159 H HA -0.101 4.455 4.556 -0.000 0.000 0.299 159 H C 2.120 177.255 175.328 -0.321 0.000 1.090 159 H CA 1.056 56.958 56.048 -0.244 0.000 1.332 159 H CB -0.521 29.141 29.762 -0.166 0.000 1.386 159 H HN 0.195 nan 8.280 nan 0.000 0.516 160 L N 0.450 121.559 121.223 -0.190 0.000 2.056 160 L HA -0.084 4.256 4.340 -0.000 0.000 0.207 160 L C 2.286 178.968 176.870 -0.313 0.000 1.078 160 L CA 1.093 55.734 54.840 -0.331 0.000 0.749 160 L CB -0.656 41.131 42.059 -0.454 0.000 0.901 160 L HN -0.028 nan 8.230 nan 0.000 0.433 161 V N -0.017 119.747 119.914 -0.249 0.000 2.427 161 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 161 V C 2.578 178.477 176.094 -0.325 0.000 1.051 161 V CA 1.785 63.978 62.300 -0.179 0.000 1.048 161 V CB -0.639 31.192 31.823 0.013 0.000 0.666 161 V HN 0.624 nan 8.190 nan 0.000 0.456 162 E N 0.117 119.839 120.200 -0.797 0.000 2.070 162 E HA -0.307 4.043 4.350 -0.000 0.000 0.197 162 E C 2.204 178.209 176.600 -0.991 0.000 1.004 162 E CA 1.915 57.473 56.400 -1.404 0.000 0.805 162 E CB -0.199 28.470 29.700 -1.719 0.000 0.744 162 E HN 0.427 nan 8.360 nan 0.000 0.451 163 L N 1.063 121.918 121.223 -0.612 0.000 2.083 163 L HA -0.152 4.188 4.340 -0.000 0.000 0.209 163 L C 2.209 178.954 176.870 -0.208 0.000 1.083 163 L CA 1.475 56.098 54.840 -0.361 0.000 0.752 163 L CB -0.431 41.517 42.059 -0.184 0.000 0.899 163 L HN 0.253 nan 8.230 nan 0.000 0.433 164 L N -2.150 118.950 121.223 -0.205 0.000 2.083 164 L HA -0.255 4.085 4.340 -0.000 0.000 0.209 164 L C 2.424 179.215 176.870 -0.131 0.000 1.083 164 L CA 1.306 56.068 54.840 -0.131 0.000 0.752 164 L CB -0.802 41.105 42.059 -0.253 0.000 0.899 164 L HN 0.250 nan 8.230 nan 0.000 0.433 165 Y N -1.138 119.053 120.300 -0.181 0.000 2.181 165 Y HA -0.269 4.281 4.550 -0.000 0.000 0.288 165 Y C 2.533 178.474 175.900 0.069 0.000 1.146 165 Y CA 1.547 59.611 58.100 -0.060 0.000 1.164 165 Y CB -0.365 38.062 38.460 -0.054 0.000 0.982 165 Y HN 0.062 nan 8.280 nan 0.000 0.515 166 Y N -1.611 118.783 120.300 0.157 0.000 2.242 166 Y HA -0.163 4.387 4.550 -0.000 0.000 0.291 166 Y C 2.472 178.414 175.900 0.071 0.000 1.137 166 Y CA 0.268 58.425 58.100 0.096 0.000 1.181 166 Y CB -1.360 37.125 38.460 0.042 0.000 0.989 166 Y HN -0.095 nan 8.280 nan 0.000 0.527 167 V N 0.327 120.364 119.914 0.205 0.000 2.407 167 V HA -0.267 3.852 4.120 -0.000 0.000 0.248 167 V C 2.355 178.526 176.094 0.128 0.000 1.055 167 V CA 2.049 64.436 62.300 0.145 0.000 1.049 167 V CB -0.540 31.397 31.823 0.191 0.000 0.662 167 V HN 0.405 nan 8.190 nan 0.000 0.455 168 E N 0.340 120.610 120.200 0.116 0.000 2.118 168 E HA -0.282 4.068 4.350 -0.000 0.000 0.195 168 E C 2.122 178.785 176.600 0.105 0.000 0.992 168 E CA 1.647 58.100 56.400 0.087 0.000 0.804 168 E CB -0.082 29.634 29.700 0.025 0.000 0.741 168 E HN 0.719 nan 8.360 nan 0.000 0.458 169 E N -0.078 120.210 120.200 0.147 0.000 2.110 169 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 169 E C 2.008 178.664 176.600 0.093 0.000 0.988 169 E CA 0.746 57.226 56.400 0.133 0.000 0.804 169 E CB 0.038 29.839 29.700 0.169 0.000 0.745 169 E HN 0.203 nan 8.360 nan 0.000 0.458 170 L N 0.565 121.842 121.223 0.089 0.000 2.044 170 L HA 0.005 4.345 4.340 -0.000 0.000 0.205 170 L C 0.402 177.302 176.870 0.049 0.000 1.075 170 L CA 1.456 56.331 54.840 0.059 0.000 0.747 170 L CB 0.250 42.337 42.059 0.047 0.000 0.903 170 L HN -0.015 nan 8.230 nan 0.000 0.435 171 D N -2.469 117.964 120.400 0.055 0.000 2.419 171 D HA 0.051 4.691 4.640 -0.000 0.000 0.219 171 D C 0.625 176.965 176.300 0.066 0.000 1.349 171 D CA 0.543 54.574 54.000 0.051 0.000 0.964 171 D CB 1.099 41.922 40.800 0.037 0.000 1.463 171 D HN 0.069 nan 8.370 nan 0.000 0.573 172 S N 1.206 116.944 115.700 0.062 0.000 2.547 172 S HA -0.136 4.334 4.470 -0.000 0.000 0.235 172 S C 1.605 176.249 174.600 0.075 0.000 0.980 172 S CA 1.141 59.380 58.200 0.065 0.000 0.941 172 S CB -0.187 63.043 63.200 0.050 0.000 0.763 172 S HN 0.361 nan 8.310 nan 0.000 0.532 173 S N 1.023 116.767 115.700 0.073 0.000 2.528 173 S HA 0.243 4.712 4.470 -0.000 0.000 0.219 173 S C 1.573 176.249 174.600 0.126 0.000 0.985 173 S CA -0.084 58.164 58.200 0.080 0.000 0.914 173 S CB -0.649 62.584 63.200 0.056 0.000 0.776 173 S HN 0.501 nan 8.310 nan 0.000 0.526 174 L N 0.599 121.910 121.223 0.146 0.000 2.201 174 L HA 0.218 4.558 4.340 -0.000 0.000 0.212 174 L C 2.325 179.462 176.870 0.446 0.000 1.105 174 L CA 1.006 55.966 54.840 0.199 0.000 0.775 174 L CB -0.274 41.823 42.059 0.062 0.000 0.913 174 L HN 0.368 nan 8.230 nan 0.000 0.440 175 I N -0.684 120.157 120.570 0.452 0.000 3.428 175 I HA -0.159 4.011 4.170 -0.000 0.000 0.286 175 I C 2.370 178.709 176.117 0.369 0.000 1.287 175 I CA 0.485 62.100 61.300 0.524 0.000 1.396 175 I CB 0.134 38.279 38.000 0.242 0.000 1.062 175 I HN 0.292 nan 8.210 nan 0.000 0.471 176 S N -0.010 115.827 115.700 0.227 0.000 2.399 176 S HA -0.160 4.310 4.470 -0.000 0.000 0.231 176 S C 1.815 176.410 174.600 -0.008 0.000 1.022 176 S CA 1.206 59.458 58.200 0.087 0.000 0.983 176 S CB -0.643 62.588 63.200 0.051 0.000 0.803 176 S HN 0.574 nan 8.310 nan 0.000 0.480 177 S N -0.126 115.493 115.700 -0.136 0.000 2.660 177 S HA 0.380 4.850 4.470 -0.000 0.000 0.227 177 S C -0.316 173.908 174.600 -0.626 0.000 0.948 177 S CA -0.834 57.117 58.200 -0.416 0.000 0.948 177 S CB -0.742 62.133 63.200 -0.541 0.000 0.779 177 S HN 0.389 nan 8.310 nan 0.000 0.487 178 F N 2.094 122.062 119.950 0.030 0.000 2.449 178 F HA 0.443 4.970 4.527 -0.000 0.000 0.344 178 F C -1.949 173.823 175.800 -0.047 0.000 1.180 178 F CA -2.413 55.583 58.000 -0.006 0.000 1.209 178 F CB 1.537 40.528 39.000 -0.014 0.000 1.440 178 F HN 0.011 nan 8.300 nan 0.000 0.526 179 P HA -0.139 nan 4.420 nan 0.000 0.218 179 P C 1.657 178.965 177.300 0.012 0.000 1.149 179 P CA 1.370 64.482 63.100 0.020 0.000 0.817 179 P CB 0.541 32.239 31.700 -0.003 0.000 0.785 180 L N -1.301 119.937 121.223 0.025 0.000 2.156 180 L HA -0.061 4.279 4.340 -0.000 0.000 0.208 180 L C 2.712 179.559 176.870 -0.039 0.000 1.095 180 L CA 0.894 55.733 54.840 -0.003 0.000 0.770 180 L CB -0.865 41.199 42.059 0.008 0.000 0.914 180 L HN -0.104 nan 8.230 nan 0.000 0.439 181 L N -0.258 120.933 121.223 -0.053 0.000 2.141 181 L HA -0.197 4.143 4.340 -0.000 0.000 0.209 181 L C 2.584 179.367 176.870 -0.144 0.000 1.094 181 L CA 1.262 56.004 54.840 -0.163 0.000 0.763 181 L CB -0.416 41.442 42.059 -0.336 0.000 0.908 181 L HN 0.232 nan 8.230 nan 0.000 0.437 182 K N 0.072 120.424 120.400 -0.080 0.000 2.057 182 K HA -0.123 4.197 4.320 -0.000 0.000 0.206 182 K C 2.243 178.804 176.600 -0.065 0.000 1.050 182 K CA 1.321 57.566 56.287 -0.071 0.000 0.935 182 K CB -0.197 32.285 32.500 -0.031 0.000 0.715 182 K HN 0.272 nan 8.250 nan 0.000 0.439 183 A N 1.340 124.128 122.820 -0.053 0.000 1.930 183 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 183 A C 2.086 179.632 177.584 -0.064 0.000 1.175 183 A CA 1.004 53.012 52.037 -0.049 0.000 0.627 183 A CB -0.447 18.527 19.000 -0.043 0.000 0.815 183 A HN 0.233 nan 8.150 nan 0.000 0.443 184 L N 0.052 121.227 121.223 -0.080 0.000 2.046 184 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 184 L C 2.292 179.126 176.870 -0.060 0.000 1.077 184 L CA 2.615 57.402 54.840 -0.089 0.000 0.747 184 L CB -0.493 41.506 42.059 -0.101 0.000 0.896 184 L HN 0.441 nan 8.230 nan 0.000 0.432 185 K N -1.409 118.946 120.400 -0.076 0.000 2.063 185 K HA -0.185 4.134 4.320 -0.000 0.000 0.208 185 K C 1.876 178.484 176.600 0.014 0.000 1.048 185 K CA 2.011 58.266 56.287 -0.053 0.000 0.928 185 K CB -0.205 32.203 32.500 -0.153 0.000 0.713 185 K HN 0.421 nan 8.250 nan 0.000 0.442 186 T N 0.608 115.156 114.554 -0.010 0.000 2.737 186 T HA -0.080 4.270 4.350 -0.000 0.000 0.265 186 T C 1.859 176.578 174.700 0.031 0.000 1.038 186 T CA 1.085 63.195 62.100 0.017 0.000 1.144 186 T CB -0.125 68.741 68.868 -0.003 0.000 0.866 186 T HN 0.288 nan 8.240 nan 0.000 0.434 187 R N 0.340 120.840 120.500 0.000 0.000 2.080 187 R HA -0.039 4.301 4.340 -0.000 0.000 0.236 187 R C 2.399 178.724 176.300 0.041 0.000 1.137 187 R CA 1.217 57.313 56.100 -0.007 0.000 0.943 187 R CB -0.418 29.834 30.300 -0.081 0.000 0.846 187 R HN 0.309 nan 8.270 nan 0.000 0.431 188 I N 0.590 121.196 120.570 0.060 0.000 2.315 188 I HA -0.175 3.995 4.170 -0.000 0.000 0.248 188 I C 2.046 178.256 176.117 0.154 0.000 1.117 188 I CA 1.353 62.728 61.300 0.126 0.000 1.404 188 I CB -1.087 36.997 38.000 0.141 0.000 1.071 188 I HN 0.048 nan 8.210 nan 0.000 0.419 189 S N 1.331 117.134 115.700 0.173 0.000 2.474 189 S HA -0.075 4.395 4.470 -0.000 0.000 0.235 189 S C 1.501 176.170 174.600 0.115 0.000 0.997 189 S CA 0.762 59.079 58.200 0.194 0.000 0.949 189 S CB -0.202 63.158 63.200 0.267 0.000 0.766 189 S HN 0.479 nan 8.310 nan 0.000 0.517 190 N N 0.877 119.630 118.700 0.089 0.000 2.353 190 N HA 0.205 4.945 4.740 -0.000 0.000 0.185 190 N C 0.007 175.550 175.510 0.055 0.000 1.098 190 N CA 0.059 53.145 53.050 0.061 0.000 0.872 190 N CB -0.113 38.402 38.487 0.047 0.000 0.970 190 N HN 0.367 nan 8.380 nan 0.000 0.467 191 L N 1.976 123.241 121.223 0.070 0.000 2.525 191 L HA 0.039 4.378 4.340 -0.000 0.000 0.278 191 L C -0.945 175.948 176.870 0.038 0.000 1.218 191 L CA -1.070 53.807 54.840 0.062 0.000 0.878 191 L CB 0.309 42.416 42.059 0.079 0.000 1.127 191 L HN -0.124 nan 8.230 nan 0.000 0.492 192 P HA -0.211 nan 4.420 nan 0.000 0.216 192 P C 1.528 178.828 177.300 -0.000 0.000 1.154 192 P CA 1.761 64.867 63.100 0.009 0.000 0.865 192 P CB -0.000 31.702 31.700 0.004 0.000 0.789 193 T N -3.634 110.917 114.554 -0.006 0.000 2.857 193 T HA -0.065 4.285 4.350 -0.000 0.000 0.266 193 T C 1.823 176.512 174.700 -0.020 0.000 1.048 193 T CA 1.112 63.197 62.100 -0.025 0.000 1.139 193 T CB -1.409 67.430 68.868 -0.048 0.000 0.874 193 T HN -0.103 nan 8.240 nan 0.000 0.455 194 V N 1.835 121.747 119.914 -0.004 0.000 2.453 194 V HA -0.054 4.066 4.120 -0.000 0.000 0.247 194 V C 2.782 178.875 176.094 -0.003 0.000 1.048 194 V CA 1.707 64.005 62.300 -0.003 0.000 1.049 194 V CB -0.695 31.170 31.823 0.070 0.000 0.672 194 V HN 0.500 nan 8.190 nan 0.000 0.457 195 K N 0.674 121.081 120.400 0.011 0.000 2.063 195 K HA -0.268 4.052 4.320 -0.000 0.000 0.208 195 K C 2.283 178.867 176.600 -0.027 0.000 1.048 195 K CA 1.982 58.269 56.287 -0.000 0.000 0.928 195 K CB -0.154 32.354 32.500 0.012 0.000 0.713 195 K HN 0.397 nan 8.250 nan 0.000 0.442 196 K N -0.380 120.011 120.400 -0.016 0.000 2.097 196 K HA -0.150 4.169 4.320 -0.000 0.000 0.205 196 K C 1.971 178.550 176.600 -0.034 0.000 1.050 196 K CA 1.130 57.401 56.287 -0.026 0.000 0.938 196 K CB -0.195 32.294 32.500 -0.018 0.000 0.718 196 K HN 0.124 nan 8.250 nan 0.000 0.442 197 F N 1.467 121.292 119.950 -0.209 0.000 2.234 197 F HA -0.052 4.475 4.527 -0.000 0.000 0.299 197 F C 1.462 177.060 175.800 -0.335 0.000 1.087 197 F CA 1.070 58.893 58.000 -0.296 0.000 1.340 197 F CB 0.067 38.812 39.000 -0.424 0.000 1.031 197 F HN -0.031 nan 8.300 nan 0.000 0.500 198 L N -0.525 120.505 121.223 -0.322 0.000 2.395 198 L HA -0.026 4.314 4.340 -0.000 0.000 0.218 198 L C 1.059 177.777 176.870 -0.254 0.000 1.130 198 L CA 0.248 54.870 54.840 -0.363 0.000 0.826 198 L CB -0.484 41.441 42.059 -0.224 0.000 0.941 198 L HN 0.069 nan 8.230 nan 0.000 0.451 199 Q N 0.040 119.726 119.800 -0.190 0.000 2.382 199 Q HA 0.185 4.525 4.340 -0.000 0.000 0.229 199 Q C -2.079 173.830 176.000 -0.151 0.000 1.006 199 Q CA -1.894 53.831 55.803 -0.131 0.000 0.916 199 Q CB 0.444 29.129 28.738 -0.088 0.000 1.235 199 Q HN -0.073 nan 8.270 nan 0.000 0.512 200 P HA -0.032 nan 4.420 nan 0.000 0.267 200 P C 0.112 177.354 177.300 -0.098 0.000 1.200 200 P CA 0.935 63.977 63.100 -0.096 0.000 0.772 200 P CB 0.383 32.046 31.700 -0.060 0.000 0.855 201 G N 1.000 109.741 108.800 -0.097 0.000 2.159 201 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.256 201 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.256 201 G C 0.450 175.292 174.900 -0.095 0.000 0.977 201 G CA 0.362 45.414 45.100 -0.081 0.000 0.652 201 G HN 0.843 nan 8.290 nan 0.000 0.531 202 S N -0.141 115.468 115.700 -0.151 0.000 2.634 202 S HA 0.614 5.084 4.470 -0.000 0.000 0.261 202 S C -0.769 173.752 174.600 -0.133 0.000 1.271 202 S CA -0.318 57.782 58.200 -0.168 0.000 0.985 202 S CB 1.506 64.521 63.200 -0.308 0.000 0.968 202 S HN -0.019 nan 8.310 nan 0.000 0.568 203 P HA 0.105 nan 4.420 nan 0.000 0.239 203 P C 0.276 177.632 177.300 0.093 0.000 1.184 203 P CA 0.174 63.354 63.100 0.134 0.000 0.760 203 P CB -0.021 31.879 31.700 0.333 0.000 0.884 204 R N 1.507 121.789 120.500 -0.363 0.000 2.585 204 R HA 0.040 4.380 4.340 -0.000 0.000 0.275 204 R C 0.106 176.334 176.300 -0.119 0.000 1.018 204 R CA 0.395 56.214 56.100 -0.469 0.000 1.072 204 R CB 0.301 29.905 30.300 -1.160 0.000 0.953 204 R HN -0.102 nan 8.270 nan 0.000 0.419 205 K N 5.279 125.703 120.400 0.040 0.000 2.118 205 K HA 0.417 4.736 4.320 -0.000 0.000 0.254 205 K C -2.229 174.392 176.600 0.034 0.000 0.961 205 K CA -1.900 54.408 56.287 0.034 0.000 0.876 205 K CB 1.560 34.097 32.500 0.061 0.000 1.077 205 K HN 0.557 nan 8.250 nan 0.000 0.440 206 P HA 0.282 nan 4.420 nan 0.000 0.276 206 P C -2.616 174.688 177.300 0.007 0.000 1.261 206 P CA -1.653 61.453 63.100 0.010 0.000 0.800 206 P CB -0.441 31.252 31.700 -0.012 0.000 1.066 207 P HA 0.122 nan 4.420 nan 0.000 0.266 207 P C 0.178 177.471 177.300 -0.011 0.000 1.195 207 P CA 0.234 63.327 63.100 -0.012 0.000 0.768 207 P CB 0.110 31.817 31.700 0.013 0.000 0.838 208 M N 3.720 123.312 119.600 -0.013 0.000 2.268 208 M HA 0.080 4.560 4.480 -0.000 0.000 0.349 208 M C 0.075 176.393 176.300 0.029 0.000 1.485 208 M CA 0.111 55.423 55.300 0.019 0.000 1.094 208 M CB 0.023 32.657 32.600 0.057 0.000 1.843 208 M HN 0.313 nan 8.290 nan 0.000 0.460 209 D N 3.743 124.161 120.400 0.030 0.000 2.529 209 D HA 0.185 4.825 4.640 -0.000 0.000 0.273 209 D C 0.348 176.672 176.300 0.040 0.000 1.197 209 D CA -0.320 53.697 54.000 0.028 0.000 1.070 209 D CB 0.399 41.209 40.800 0.017 0.000 1.134 209 D HN 0.522 nan 8.370 nan 0.000 0.590 210 E N -0.290 119.928 120.200 0.030 0.000 2.106 210 E HA -0.116 4.234 4.350 -0.000 0.000 0.192 210 E C 1.702 178.318 176.600 0.027 0.000 0.984 210 E CA 0.885 57.302 56.400 0.029 0.000 0.806 210 E CB -0.110 29.601 29.700 0.018 0.000 0.750 210 E HN 0.478 nan 8.360 nan 0.000 0.458 211 K N 0.261 120.674 120.400 0.021 0.000 2.097 211 K HA -0.071 4.249 4.320 -0.000 0.000 0.206 211 K C 2.319 178.942 176.600 0.039 0.000 1.049 211 K CA 1.171 57.468 56.287 0.017 0.000 0.933 211 K CB -0.133 32.372 32.500 0.008 0.000 0.717 211 K HN -0.067 nan 8.250 nan 0.000 0.442 212 S N 0.976 116.714 115.700 0.063 0.000 2.387 212 S HA -0.089 4.381 4.470 -0.000 0.000 0.226 212 S C 1.868 176.587 174.600 0.198 0.000 1.026 212 S CA 0.651 58.930 58.200 0.132 0.000 0.972 212 S CB -0.119 63.145 63.200 0.107 0.000 0.814 212 S HN 0.231 nan 8.310 nan 0.000 0.477 213 L N 2.111 123.420 121.223 0.143 0.000 2.083 213 L HA 0.051 4.391 4.340 -0.000 0.000 0.209 213 L C 2.249 179.142 176.870 0.038 0.000 1.083 213 L CA 2.075 56.999 54.840 0.140 0.000 0.752 213 L CB -0.787 41.342 42.059 0.118 0.000 0.899 213 L HN 0.375 nan 8.230 nan 0.000 0.433 214 E N -0.573 119.628 120.200 0.001 0.000 2.110 214 E HA -0.293 4.056 4.350 -0.000 0.000 0.193 214 E C 2.053 178.597 176.600 -0.094 0.000 0.988 214 E CA 1.252 57.613 56.400 -0.065 0.000 0.804 214 E CB -0.013 29.658 29.700 -0.049 0.000 0.745 214 E HN 0.699 nan 8.360 nan 0.000 0.458 215 E N -0.020 120.160 120.200 -0.033 0.000 2.077 215 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 215 E C 1.923 178.410 176.600 -0.189 0.000 0.989 215 E CA 0.998 57.360 56.400 -0.065 0.000 0.800 215 E CB -0.102 29.624 29.700 0.043 0.000 0.746 215 E HN 0.283 nan 8.360 nan 0.000 0.452 216 A N 1.248 123.979 122.820 -0.149 0.000 1.908 216 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 216 A C 2.175 179.640 177.584 -0.199 0.000 1.181 216 A CA 1.645 53.535 52.037 -0.245 0.000 0.627 216 A CB -0.508 18.549 19.000 0.095 0.000 0.818 216 A HN 0.191 nan 8.150 nan 0.000 0.445 217 R N -0.528 119.708 120.500 -0.439 0.000 2.092 217 R HA -0.087 4.253 4.340 -0.000 0.000 0.231 217 R C 2.227 178.270 176.300 -0.428 0.000 1.119 217 R CA 1.622 57.218 56.100 -0.840 0.000 0.970 217 R CB -0.216 29.630 30.300 -0.756 0.000 0.864 217 R HN 0.525 nan 8.270 nan 0.000 0.440 218 K N 0.307 120.529 120.400 -0.298 0.000 2.057 218 K HA -0.057 4.263 4.320 -0.000 0.000 0.206 218 K C 2.066 178.518 176.600 -0.246 0.000 1.050 218 K CA 1.154 57.307 56.287 -0.222 0.000 0.935 218 K CB -0.048 32.347 32.500 -0.175 0.000 0.715 218 K HN 0.120 nan 8.250 nan 0.000 0.439 219 I N -0.059 120.288 120.570 -0.373 0.000 2.142 219 I HA -0.235 3.935 4.170 -0.000 0.000 0.240 219 I C 1.426 177.222 176.117 -0.534 0.000 1.078 219 I CA 1.379 62.338 61.300 -0.568 0.000 1.343 219 I CB -0.098 37.307 38.000 -0.992 0.000 1.046 219 I HN 0.038 nan 8.210 nan 0.000 0.405 220 F N 1.052 120.957 119.950 -0.075 0.000 2.765 220 F HA 0.192 4.719 4.527 -0.000 0.000 0.302 220 F C 0.351 176.233 175.800 0.136 0.000 1.111 220 F CA -0.359 57.681 58.000 0.066 0.000 1.359 220 F CB -0.126 38.983 39.000 0.181 0.000 1.097 220 F HN -0.068 nan 8.300 nan 0.000 0.577 221 R N 0.371 120.943 120.500 0.120 0.000 3.205 221 R HA -0.245 4.095 4.340 -0.000 0.000 0.249 221 R C -0.931 175.472 176.300 0.172 0.000 0.937 221 R CA 0.479 56.619 56.100 0.066 0.000 0.641 221 R CB -3.369 26.967 30.300 0.060 0.000 1.114 221 R HN 0.522 nan 8.270 nan 0.000 0.451 222 F N 0.000 119.969 119.950 0.032 0.000 2.286 222 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 222 F CA 0.000 58.015 58.000 0.025 0.000 1.383 222 F CB 0.000 39.018 39.000 0.030 0.000 1.145 222 F HN 0.000 nan 8.300 nan 0.000 0.574