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 2dth_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLGLKTSIIG RRVIYFQEIT STNEFAKTSY LEEGTVIVAD KQTMGHGRLN DATA SEQUENCE RKWESPEGGL WLSIVLSPKV PQKDLPKIVF LGAVGVVETL KEFSIDGRIK DATA SEQUENCE WPNDVLVNYK KIAGVLVEGK GDKIVLGIGL NVNNKVPNGA TSMKLELGSE DATA SEQUENCE VPLLSVFRSL ITNLDRLYLN FLKNPMDILN LVRDNMILGV RVKILGDGSF DATA SEQUENCE EGIAEDIDDF GRLIIRLDSG EVKKVIYGDV SLRFL 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 0.000 176.296 176.300 -0.007 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.014 0.000 0.988 1 M CB 0.000 32.581 32.600 -0.033 0.000 1.302 2 L N 1.998 123.224 121.223 0.006 0.000 2.217 2 L HA 0.296 4.635 4.340 -0.000 0.000 0.211 2 L C 1.510 178.411 176.870 0.052 0.000 1.107 2 L CA 1.406 56.268 54.840 0.036 0.000 0.783 2 L CB -0.618 41.490 42.059 0.081 0.000 0.919 2 L HN 0.850 nan 8.230 nan 0.000 0.442 3 G N 0.951 109.774 108.800 0.038 0.000 2.176 3 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.252 3 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.252 3 G C 0.136 175.057 174.900 0.035 0.000 1.024 3 G CA -0.155 44.964 45.100 0.031 0.000 0.755 3 G HN 0.222 nan 8.290 nan 0.000 0.507 4 L N -0.751 120.499 121.223 0.046 0.000 2.426 4 L HA 0.374 4.714 4.340 -0.000 0.000 0.271 4 L C 1.299 178.181 176.870 0.019 0.000 1.169 4 L CA 0.102 54.962 54.840 0.032 0.000 0.836 4 L CB 0.878 42.961 42.059 0.041 0.000 1.112 4 L HN 0.129 nan 8.230 nan 0.000 0.465 5 K N 1.099 121.504 120.400 0.009 0.000 2.646 5 K HA 0.156 4.475 4.320 -0.000 0.000 0.206 5 K C 0.061 176.665 176.600 0.007 0.000 1.069 5 K CA -0.221 56.071 56.287 0.009 0.000 1.067 5 K CB 0.536 33.040 32.500 0.006 0.000 0.807 5 K HN 0.721 nan 8.250 nan 0.000 0.482 6 T N -2.411 112.146 114.554 0.005 0.000 2.828 6 T HA 0.154 4.504 4.350 -0.000 0.000 0.290 6 T C 1.179 175.890 174.700 0.019 0.000 1.019 6 T CA -0.493 61.611 62.100 0.007 0.000 1.031 6 T CB 1.622 70.488 68.868 -0.005 0.000 1.001 6 T HN -0.117 nan 8.240 nan 0.000 0.531 7 S N -0.000 115.717 115.700 0.029 0.000 2.468 7 S HA 0.267 4.737 4.470 -0.000 0.000 0.226 7 S C 1.503 176.133 174.600 0.049 0.000 1.051 7 S CA -0.094 58.127 58.200 0.036 0.000 0.943 7 S CB -0.235 62.986 63.200 0.036 0.000 0.810 7 S HN 0.689 nan 8.310 nan 0.000 0.509 8 I N 0.190 120.801 120.570 0.067 0.000 3.623 8 I HA 0.283 4.453 4.170 -0.000 0.000 0.253 8 I C -0.272 175.870 176.117 0.042 0.000 1.144 8 I CA 0.072 61.423 61.300 0.085 0.000 1.461 8 I CB 0.217 38.330 38.000 0.188 0.000 1.575 8 I HN 0.023 nan 8.210 nan 0.000 0.445 9 I N 2.412 122.994 120.570 0.020 0.000 2.436 9 I HA 0.222 4.392 4.170 -0.000 0.000 0.289 9 I C 0.966 177.066 176.117 -0.028 0.000 1.083 9 I CA 0.502 61.777 61.300 -0.041 0.000 1.372 9 I CB 0.453 38.394 38.000 -0.098 0.000 1.408 9 I HN 0.579 nan 8.210 nan 0.000 0.516 10 G N 5.172 113.969 108.800 -0.006 0.000 2.163 10 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.213 10 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.213 10 G C 1.072 175.998 174.900 0.043 0.000 0.991 10 G CA -0.299 44.816 45.100 0.025 0.000 0.653 10 G HN 0.654 nan 8.290 nan 0.000 0.518 11 R N -0.337 120.183 120.500 0.033 0.000 2.152 11 R HA 0.038 4.378 4.340 -0.000 0.000 0.232 11 R C 1.087 177.414 176.300 0.044 0.000 1.117 11 R CA 1.110 57.231 56.100 0.035 0.000 0.981 11 R CB 0.012 30.330 30.300 0.030 0.000 0.870 11 R HN 0.423 nan 8.270 nan 0.000 0.451 12 R N -0.371 120.161 120.500 0.053 0.000 2.698 12 R HA 0.471 4.810 4.340 -0.000 0.000 0.275 12 R C -1.525 174.830 176.300 0.092 0.000 1.001 12 R CA -0.660 55.478 56.100 0.063 0.000 0.896 12 R CB 2.995 33.328 30.300 0.055 0.000 1.218 12 R HN -0.183 nan 8.270 nan 0.000 0.462 13 V N 3.884 123.857 119.914 0.098 0.000 2.623 13 V HA 0.470 4.590 4.120 -0.000 0.000 0.304 13 V C -0.630 175.515 176.094 0.086 0.000 1.054 13 V CA -0.654 61.724 62.300 0.129 0.000 0.882 13 V CB 2.197 34.123 31.823 0.171 0.000 1.002 13 V HN 0.604 nan 8.190 nan 0.000 0.424 14 I N 5.174 125.808 120.570 0.106 0.000 2.355 14 I HA 0.436 4.605 4.170 -0.000 0.000 0.288 14 I C -1.034 175.097 176.117 0.024 0.000 0.999 14 I CA -0.680 60.638 61.300 0.030 0.000 1.163 14 I CB 1.312 39.370 38.000 0.096 0.000 1.316 14 I HN 0.697 nan 8.210 nan 0.000 0.454 15 Y N 7.642 127.795 120.300 -0.245 0.000 2.377 15 Y HA 0.665 5.215 4.550 -0.000 0.000 0.339 15 Y C -1.670 174.003 175.900 -0.378 0.000 1.011 15 Y CA -0.848 57.133 58.100 -0.197 0.000 1.093 15 Y CB 1.175 39.529 38.460 -0.178 0.000 1.201 15 Y HN 0.320 nan 8.280 nan 0.000 0.455 16 F N 4.102 123.526 119.950 -0.877 0.000 2.540 16 F HA 0.358 4.885 4.527 -0.000 0.000 0.317 16 F C 1.002 176.189 175.800 -1.021 0.000 1.104 16 F CA -0.687 56.831 58.000 -0.803 0.000 0.913 16 F CB 2.366 41.089 39.000 -0.462 0.000 1.170 16 F HN 0.594 nan 8.300 nan 0.000 0.450 17 Q N 0.607 120.075 119.800 -0.554 0.000 2.079 17 Q HA -0.087 4.253 4.340 -0.000 0.000 0.200 17 Q C 0.120 176.057 176.000 -0.105 0.000 0.974 17 Q CA 1.367 57.005 55.803 -0.276 0.000 0.840 17 Q CB 0.384 29.073 28.738 -0.083 0.000 0.898 17 Q HN 0.649 nan 8.270 nan 0.000 0.430 18 E N -0.456 119.703 120.200 -0.069 0.000 2.366 18 E HA 0.590 4.939 4.350 -0.000 0.000 0.278 18 E C -1.805 174.735 176.600 -0.101 0.000 0.923 18 E CA -0.410 55.961 56.400 -0.048 0.000 0.761 18 E CB 1.815 31.497 29.700 -0.031 0.000 1.231 18 E HN 0.075 nan 8.360 nan 0.000 0.443 19 I N 1.721 122.205 120.570 -0.143 0.000 2.984 19 I HA 0.182 4.352 4.170 -0.000 0.000 0.303 19 I C 1.065 177.087 176.117 -0.159 0.000 1.381 19 I CA -0.296 60.848 61.300 -0.260 0.000 0.988 19 I CB 2.225 39.921 38.000 -0.505 0.000 1.307 19 I HN 0.826 nan 8.210 nan 0.000 0.460 20 T N 0.855 115.324 114.554 -0.141 0.000 2.668 20 T HA 0.007 4.357 4.350 -0.000 0.000 0.262 20 T C 0.678 175.349 174.700 -0.047 0.000 1.045 20 T CA 1.008 63.066 62.100 -0.070 0.000 1.152 20 T CB -0.190 68.654 68.868 -0.039 0.000 0.864 20 T HN 0.498 nan 8.240 nan 0.000 0.419 21 S N 0.128 115.800 115.700 -0.047 0.000 2.592 21 S HA 0.424 4.893 4.470 -0.000 0.000 0.275 21 S C 0.837 175.422 174.600 -0.024 0.000 1.169 21 S CA -0.024 58.164 58.200 -0.021 0.000 0.958 21 S CB 1.492 64.739 63.200 0.079 0.000 1.095 21 S HN 0.531 nan 8.310 nan 0.000 0.471 22 T N 2.730 117.269 114.554 -0.025 0.000 2.915 22 T HA -0.071 4.278 4.350 -0.000 0.000 0.269 22 T C 1.391 176.130 174.700 0.066 0.000 1.071 22 T CA 1.548 63.665 62.100 0.028 0.000 1.132 22 T CB -0.539 68.370 68.868 0.070 0.000 0.878 22 T HN 0.519 nan 8.240 nan 0.000 0.479 23 N N 1.144 119.845 118.700 0.001 0.000 2.188 23 N HA -0.027 4.713 4.740 -0.000 0.000 0.184 23 N C 2.045 177.590 175.510 0.057 0.000 1.018 23 N CA 0.945 53.997 53.050 0.003 0.000 0.858 23 N CB -0.203 38.243 38.487 -0.068 0.000 0.989 23 N HN 0.391 nan 8.380 nan 0.000 0.426 24 E N -0.324 119.934 120.200 0.096 0.000 2.106 24 E HA -0.123 4.227 4.350 -0.000 0.000 0.192 24 E C 1.650 178.292 176.600 0.069 0.000 0.984 24 E CA 0.466 56.919 56.400 0.088 0.000 0.806 24 E CB -0.370 29.388 29.700 0.098 0.000 0.750 24 E HN 0.373 nan 8.360 nan 0.000 0.458 25 F N 1.502 121.416 119.950 -0.060 0.000 2.186 25 F HA -0.107 4.420 4.527 -0.000 0.000 0.299 25 F C 2.184 177.975 175.800 -0.015 0.000 1.090 25 F CA 1.311 59.270 58.000 -0.069 0.000 1.307 25 F CB -0.259 38.643 39.000 -0.163 0.000 1.019 25 F HN -0.027 nan 8.300 nan 0.000 0.489 26 A N 0.081 122.902 122.820 0.001 0.000 1.969 26 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 26 A C 2.259 179.772 177.584 -0.119 0.000 1.169 26 A CA 1.654 53.646 52.037 -0.074 0.000 0.635 26 A CB -0.563 18.440 19.000 0.005 0.000 0.810 26 A HN 0.441 nan 8.150 nan 0.000 0.445 27 K N -0.700 119.654 120.400 -0.076 0.000 2.076 27 K HA -0.076 4.244 4.320 -0.000 0.000 0.204 27 K C 2.091 178.644 176.600 -0.078 0.000 1.051 27 K CA 1.658 57.909 56.287 -0.059 0.000 0.949 27 K CB -0.258 32.229 32.500 -0.021 0.000 0.726 27 K HN 0.688 nan 8.250 nan 0.000 0.443 28 T N -1.605 112.881 114.554 -0.113 0.000 3.088 28 T HA 0.080 4.430 4.350 -0.000 0.000 0.259 28 T C 1.005 175.609 174.700 -0.160 0.000 1.122 28 T CA -0.071 61.964 62.100 -0.107 0.000 1.095 28 T CB 0.182 69.002 68.868 -0.080 0.000 0.930 28 T HN -0.158 nan 8.240 nan 0.000 0.508 29 S N 0.455 115.980 115.700 -0.291 0.000 2.687 29 S HA 0.558 5.027 4.470 -0.000 0.000 0.283 29 S C -1.326 173.217 174.600 -0.095 0.000 1.170 29 S CA -0.768 57.251 58.200 -0.302 0.000 1.008 29 S CB 0.860 63.637 63.200 -0.705 0.000 1.026 29 S HN 0.466 nan 8.310 nan 0.000 0.541 30 Y N 1.752 121.968 120.300 -0.140 0.000 2.328 30 Y HA 0.676 5.226 4.550 -0.000 0.000 0.333 30 Y C -1.187 174.681 175.900 -0.053 0.000 0.958 30 Y CA -0.577 57.478 58.100 -0.075 0.000 1.167 30 Y CB 0.283 38.715 38.460 -0.047 0.000 1.151 30 Y HN 0.496 nan 8.280 nan 0.000 0.470 31 L N 4.399 125.418 121.223 -0.340 0.000 2.415 31 L HA 0.459 4.798 4.340 -0.000 0.000 0.256 31 L C -0.670 176.034 176.870 -0.277 0.000 1.010 31 L CA -1.241 53.484 54.840 -0.191 0.000 0.826 31 L CB 2.433 44.446 42.059 -0.077 0.000 1.405 31 L HN 0.519 nan 8.230 nan 0.000 0.410 32 E N 0.718 120.837 120.200 -0.134 0.000 2.383 32 E HA 0.123 4.473 4.350 -0.000 0.000 0.264 32 E C -0.858 175.689 176.600 -0.089 0.000 1.050 32 E CA -0.476 55.859 56.400 -0.108 0.000 0.896 32 E CB 0.781 30.462 29.700 -0.030 0.000 0.982 32 E HN 0.372 nan 8.360 nan 0.000 0.424 33 E N 0.123 120.277 120.200 -0.077 0.000 2.481 33 E HA 0.097 4.447 4.350 -0.000 0.000 0.263 33 E C 0.941 177.521 176.600 -0.034 0.000 0.992 33 E CA 1.408 57.776 56.400 -0.053 0.000 0.938 33 E CB 0.338 30.035 29.700 -0.004 0.000 0.933 33 E HN 0.763 nan 8.360 nan 0.000 0.453 34 G N 2.362 111.122 108.800 -0.068 0.000 2.241 34 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.244 34 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.244 34 G C 0.539 175.418 174.900 -0.034 0.000 0.998 34 G CA 0.193 45.254 45.100 -0.064 0.000 0.621 34 G HN 0.589 nan 8.290 nan 0.000 0.519 35 T N 1.489 116.034 114.554 -0.016 0.000 2.908 35 T HA 0.420 4.770 4.350 -0.000 0.000 0.301 35 T C 0.484 175.214 174.700 0.049 0.000 1.019 35 T CA 0.486 62.603 62.100 0.028 0.000 1.152 35 T CB 1.885 70.775 68.868 0.036 0.000 0.966 35 T HN 0.562 nan 8.240 nan 0.000 0.540 36 V N 5.278 125.252 119.914 0.100 0.000 2.483 36 V HA 0.432 4.552 4.120 -0.000 0.000 0.295 36 V C -0.058 176.153 176.094 0.196 0.000 1.035 36 V CA -0.937 61.449 62.300 0.143 0.000 0.896 36 V CB 1.563 33.513 31.823 0.211 0.000 0.986 36 V HN 0.676 nan 8.190 nan 0.000 0.447 37 I N 4.925 125.621 120.570 0.209 0.000 2.378 37 I HA 0.589 4.759 4.170 -0.000 0.000 0.291 37 I C -0.255 175.997 176.117 0.225 0.000 0.992 37 I CA -0.462 60.993 61.300 0.259 0.000 1.154 37 I CB 1.569 39.758 38.000 0.315 0.000 1.315 37 I HN 0.390 nan 8.210 nan 0.000 0.448 38 V N 5.554 125.601 119.914 0.222 0.000 2.888 38 V HA 0.923 5.043 4.120 -0.000 0.000 0.309 38 V C -1.056 175.152 176.094 0.190 0.000 1.114 38 V CA -0.303 62.108 62.300 0.185 0.000 0.940 38 V CB 2.131 34.004 31.823 0.082 0.000 1.021 38 V HN 0.927 nan 8.190 nan 0.000 0.426 39 A N 3.566 126.497 122.820 0.186 0.000 2.475 39 A HA 0.651 4.971 4.320 -0.000 0.000 0.301 39 A C 0.215 177.940 177.584 0.235 0.000 1.059 39 A CA -0.401 51.717 52.037 0.134 0.000 0.710 39 A CB 1.582 20.635 19.000 0.087 0.000 1.288 39 A HN 0.796 nan 8.150 nan 0.000 0.408 40 D N 0.698 121.206 120.400 0.181 0.000 2.144 40 D HA -0.045 4.595 4.640 -0.000 0.000 0.199 40 D C 0.370 176.885 176.300 0.359 0.000 0.984 40 D CA 1.813 55.952 54.000 0.231 0.000 0.834 40 D CB 0.162 41.074 40.800 0.186 0.000 0.955 40 D HN 0.693 nan 8.370 nan 0.000 0.465 41 K N -0.411 120.154 120.400 0.275 0.000 2.551 41 K HA 0.484 4.804 4.320 -0.000 0.000 0.269 41 K C -1.064 175.561 176.600 0.042 0.000 0.949 41 K CA -0.819 55.591 56.287 0.205 0.000 0.849 41 K CB 1.949 34.516 32.500 0.112 0.000 1.411 41 K HN -0.248 nan 8.250 nan 0.000 0.432 42 Q N 0.920 120.652 119.800 -0.114 0.000 2.333 42 Q HA 0.226 4.566 4.340 -0.000 0.000 0.267 42 Q C 0.201 176.128 176.000 -0.122 0.000 1.012 42 Q CA -0.647 55.081 55.803 -0.125 0.000 0.824 42 Q CB 2.290 30.926 28.738 -0.171 0.000 1.290 42 Q HN 0.894 nan 8.270 nan 0.000 0.449 43 T N -1.157 113.349 114.554 -0.080 0.000 3.067 43 T HA 0.165 4.515 4.350 -0.000 0.000 0.257 43 T C 0.895 175.565 174.700 -0.049 0.000 1.105 43 T CA 0.472 62.534 62.100 -0.064 0.000 1.104 43 T CB 0.169 69.007 68.868 -0.048 0.000 0.925 43 T HN 0.518 nan 8.240 nan 0.000 0.498 44 M N 1.638 121.219 119.600 -0.031 0.000 3.404 44 M HA 0.410 4.890 4.480 -0.000 0.000 0.398 44 M C 0.529 176.878 176.300 0.082 0.000 1.599 44 M CA -0.631 54.679 55.300 0.017 0.000 0.696 44 M CB 1.504 34.119 32.600 0.025 0.000 1.427 44 M HN 0.252 nan 8.290 nan 0.000 0.502 45 G N 0.758 109.568 108.800 0.016 0.000 2.491 45 G HA2 0.385 4.345 3.960 -0.000 0.000 0.242 45 G HA3 0.385 4.345 3.960 -0.000 0.000 0.242 45 G C -0.567 174.416 174.900 0.138 0.000 1.266 45 G CA -0.054 45.057 45.100 0.018 0.000 0.844 45 G HN 0.642 nan 8.290 nan 0.000 0.571 46 H N -0.422 118.680 119.070 0.053 0.000 2.985 46 H HA 0.745 5.301 4.556 -0.000 0.000 0.360 46 H C 0.002 175.337 175.328 0.013 0.000 1.221 46 H CA -0.558 55.526 56.048 0.059 0.000 1.121 46 H CB 1.401 31.170 29.762 0.011 0.000 1.854 46 H HN 0.743 nan 8.280 nan 0.000 0.551 47 G N 0.171 109.056 108.800 0.142 0.000 3.107 47 G HA2 0.402 4.362 3.960 -0.000 0.000 0.232 47 G HA3 0.402 4.362 3.960 -0.000 0.000 0.232 47 G C -0.540 174.389 174.900 0.049 0.000 1.339 47 G CA -1.228 43.875 45.100 0.005 0.000 1.033 47 G HN 0.693 nan 8.290 nan 0.000 0.567 48 R N -1.233 119.261 120.500 -0.011 0.000 2.738 48 R HA 0.287 4.627 4.340 -0.000 0.000 0.268 48 R C 0.302 176.590 176.300 -0.020 0.000 1.062 48 R CA -0.326 55.758 56.100 -0.027 0.000 1.158 48 R CB 0.069 30.311 30.300 -0.095 0.000 1.046 48 R HN 0.339 nan 8.270 nan 0.000 0.493 49 L N 1.667 122.864 121.223 -0.043 0.000 5.051 49 L HA -0.355 3.984 4.340 -0.000 0.000 0.432 49 L C -0.114 176.753 176.870 -0.005 0.000 1.055 49 L CA 1.647 56.465 54.840 -0.035 0.000 1.095 49 L CB -2.338 39.699 42.059 -0.037 0.000 1.957 49 L HN 1.051 nan 8.230 nan 0.000 0.727 50 N N -1.364 117.349 118.700 0.022 0.000 2.747 50 N HA -0.208 4.532 4.740 -0.000 0.000 0.249 50 N C 0.540 176.078 175.510 0.047 0.000 1.107 50 N CA 1.112 54.181 53.050 0.032 0.000 0.707 50 N CB -0.616 37.855 38.487 -0.026 0.000 1.054 50 N HN 0.573 nan 8.380 nan 0.000 0.555 51 R N 1.105 121.650 120.500 0.074 0.000 2.528 51 R HA 0.266 4.606 4.340 -0.000 0.000 0.271 51 R C 0.732 177.109 176.300 0.128 0.000 1.056 51 R CA -0.689 55.458 56.100 0.078 0.000 1.117 51 R CB 0.986 31.329 30.300 0.072 0.000 1.085 51 R HN 0.057 nan 8.270 nan 0.000 0.530 52 K N 1.784 122.239 120.400 0.091 0.000 2.489 52 K HA -0.070 4.250 4.320 -0.000 0.000 0.278 52 K C -1.066 175.615 176.600 0.134 0.000 1.000 52 K CA 0.378 56.719 56.287 0.090 0.000 1.012 52 K CB 0.473 32.982 32.500 0.016 0.000 0.903 52 K HN 0.507 nan 8.250 nan 0.000 0.485 53 W N 6.899 128.149 121.300 -0.084 0.000 2.336 53 W HA 0.217 4.876 4.660 -0.000 0.000 0.315 53 W C -0.998 175.372 176.519 -0.250 0.000 1.016 53 W CA -0.731 56.525 57.345 -0.148 0.000 1.318 53 W CB 0.970 30.329 29.460 -0.169 0.000 1.247 53 W HN 0.595 nan 8.180 nan 0.000 0.414 54 E N 3.004 122.782 120.200 -0.704 0.000 2.493 54 E HA 0.004 4.354 4.350 -0.000 0.000 0.255 54 E C -0.165 175.890 176.600 -0.908 0.000 0.999 54 E CA 0.592 56.620 56.400 -0.620 0.000 0.934 54 E CB 0.890 30.293 29.700 -0.496 0.000 0.940 54 E HN 0.243 nan 8.360 nan 0.000 0.473 55 S N 4.954 120.221 115.700 -0.722 0.000 2.139 55 S HA 0.243 4.712 4.470 -0.000 0.000 0.183 55 S C -2.221 172.115 174.600 -0.440 0.000 1.473 55 S CA -1.039 56.456 58.200 -1.174 0.000 1.263 55 S CB 0.810 63.294 63.200 -1.192 0.000 1.170 55 S HN 0.363 nan 8.310 nan 0.000 0.430 56 P HA 0.176 nan 4.420 nan 0.000 0.276 56 P C -0.156 177.357 177.300 0.354 0.000 1.261 56 P CA -0.384 62.787 63.100 0.119 0.000 0.800 56 P CB 0.640 32.376 31.700 0.059 0.000 1.066 57 E N 0.206 120.537 120.200 0.219 0.000 2.465 57 E HA 0.096 4.446 4.350 -0.000 0.000 0.260 57 E C 0.978 177.672 176.600 0.157 0.000 0.980 57 E CA 1.407 57.924 56.400 0.196 0.000 0.927 57 E CB -0.404 29.362 29.700 0.111 0.000 0.934 57 E HN 0.806 nan 8.360 nan 0.000 0.459 58 G N 2.698 111.554 108.800 0.094 0.000 2.255 58 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.196 58 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.196 58 G C 0.405 175.243 174.900 -0.105 0.000 0.998 58 G CA 0.026 45.132 45.100 0.009 0.000 0.656 58 G HN 0.862 nan 8.290 nan 0.000 0.490 59 G N -0.749 107.922 108.800 -0.215 0.000 2.601 59 G HA2 0.708 4.668 3.960 -0.000 0.000 0.317 59 G HA3 0.708 4.668 3.960 -0.000 0.000 0.317 59 G C -1.020 173.095 174.900 -1.310 0.000 1.246 59 G CA -0.776 43.813 45.100 -0.852 0.000 1.012 59 G HN 0.851 nan 8.290 nan 0.000 0.494 60 L N 0.481 120.898 121.223 -1.343 0.000 2.295 60 L HA 0.603 4.942 4.340 -0.000 0.000 0.281 60 L C -1.476 175.013 176.870 -0.636 0.000 1.018 60 L CA -1.219 53.161 54.840 -0.767 0.000 0.841 60 L CB 0.330 42.200 42.059 -0.315 0.000 1.218 60 L HN 0.517 nan 8.230 nan 0.000 0.424 61 W N 7.658 129.025 121.300 0.112 0.000 2.336 61 W HA 0.621 5.281 4.660 -0.000 0.000 0.315 61 W C -0.844 175.717 176.519 0.070 0.000 1.016 61 W CA -0.995 56.404 57.345 0.089 0.000 1.318 61 W CB 0.928 30.449 29.460 0.102 0.000 1.247 61 W HN 0.384 nan 8.180 nan 0.000 0.414 62 L N 0.497 121.852 121.223 0.220 0.000 2.409 62 L HA 0.960 5.300 4.340 -0.000 0.000 0.255 62 L C -0.384 176.542 176.870 0.092 0.000 1.027 62 L CA -1.065 53.877 54.840 0.170 0.000 0.834 62 L CB 2.048 44.235 42.059 0.213 0.000 1.426 62 L HN 0.047 nan 8.230 nan 0.000 0.411 63 S N 0.790 116.544 115.700 0.089 0.000 2.541 63 S HA 0.832 5.301 4.470 -0.000 0.000 0.280 63 S C -0.858 173.761 174.600 0.030 0.000 1.112 63 S CA -0.398 57.822 58.200 0.034 0.000 0.925 63 S CB 1.499 64.723 63.200 0.040 0.000 1.067 63 S HN 0.582 nan 8.310 nan 0.000 0.479 64 I N 1.987 122.536 120.570 -0.035 0.000 2.436 64 I HA 0.414 4.584 4.170 -0.000 0.000 0.289 64 I C -0.704 175.353 176.117 -0.100 0.000 1.010 64 I CA -1.018 60.241 61.300 -0.069 0.000 1.098 64 I CB 1.849 39.767 38.000 -0.136 0.000 1.266 64 I HN 0.245 nan 8.210 nan 0.000 0.434 65 V N 7.415 127.278 119.914 -0.085 0.000 2.461 65 V HA 0.421 4.540 4.120 -0.000 0.000 0.275 65 V C 0.097 176.109 176.094 -0.138 0.000 1.047 65 V CA -0.079 62.160 62.300 -0.101 0.000 0.955 65 V CB 1.062 32.832 31.823 -0.089 0.000 0.988 65 V HN 0.466 nan 8.190 nan 0.000 0.471 66 L N 3.821 124.965 121.223 -0.132 0.000 2.424 66 L HA 0.610 4.950 4.340 -0.000 0.000 0.258 66 L C -0.174 176.679 176.870 -0.028 0.000 0.995 66 L CA -0.426 54.345 54.840 -0.115 0.000 0.821 66 L CB 2.576 44.504 42.059 -0.217 0.000 1.383 66 L HN 0.479 nan 8.230 nan 0.000 0.410 67 S N 1.015 116.744 115.700 0.048 0.000 2.359 67 S HA 0.303 4.773 4.470 -0.000 0.000 0.148 67 S C -2.544 172.134 174.600 0.130 0.000 1.610 67 S CA -0.772 57.464 58.200 0.060 0.000 1.274 67 S CB 0.609 63.824 63.200 0.026 0.000 1.380 67 S HN 0.347 nan 8.310 nan 0.000 0.380 68 P HA 0.132 nan 4.420 nan 0.000 0.261 68 P C -0.469 176.907 177.300 0.126 0.000 1.203 68 P CA -0.113 63.133 63.100 0.244 0.000 0.767 68 P CB 0.218 32.125 31.700 0.346 0.000 0.785 69 K N 3.312 123.754 120.400 0.070 0.000 2.222 69 K HA 0.311 4.631 4.320 -0.000 0.000 0.243 69 K C -0.123 176.464 176.600 -0.020 0.000 1.160 69 K CA -0.216 56.084 56.287 0.022 0.000 1.090 69 K CB -0.208 32.295 32.500 0.006 0.000 1.694 69 K HN 0.286 nan 8.250 nan 0.000 0.361 70 V N -1.046 118.861 119.914 -0.012 0.000 3.159 70 V HA 0.691 4.811 4.120 -0.000 0.000 0.308 70 V C -2.681 173.392 176.094 -0.034 0.000 1.190 70 V CA -2.909 59.347 62.300 -0.073 0.000 1.037 70 V CB 1.659 33.381 31.823 -0.168 0.000 1.060 70 V HN 0.189 nan 8.190 nan 0.000 0.437 71 P HA 0.176 nan 4.420 nan 0.000 0.265 71 P C 0.561 177.868 177.300 0.012 0.000 1.193 71 P CA 0.031 63.119 63.100 -0.020 0.000 0.765 71 P CB 0.470 32.149 31.700 -0.036 0.000 0.823 72 Q N 2.264 122.081 119.800 0.029 0.000 2.197 72 Q HA -0.199 4.141 4.340 -0.000 0.000 0.207 72 Q C 1.402 177.443 176.000 0.067 0.000 0.984 72 Q CA 1.517 57.349 55.803 0.048 0.000 0.869 72 Q CB -0.225 28.540 28.738 0.045 0.000 0.906 72 Q HN 0.427 nan 8.270 nan 0.000 0.426 73 K N 0.676 121.119 120.400 0.072 0.000 2.442 73 K HA -0.085 4.235 4.320 -0.000 0.000 0.198 73 K C 0.877 177.538 176.600 0.101 0.000 1.042 73 K CA 0.661 57.018 56.287 0.116 0.000 0.958 73 K CB 0.229 32.808 32.500 0.131 0.000 0.766 73 K HN 0.261 nan 8.250 nan 0.000 0.474 74 D N -0.186 120.249 120.400 0.060 0.000 2.388 74 D HA -0.037 4.603 4.640 -0.000 0.000 0.208 74 D C 1.709 178.119 176.300 0.183 0.000 1.035 74 D CA -0.074 53.965 54.000 0.066 0.000 0.875 74 D CB 0.211 40.976 40.800 -0.058 0.000 0.984 74 D HN -0.032 nan 8.370 nan 0.000 0.508 75 L N 1.593 122.909 121.223 0.156 0.000 2.051 75 L HA -0.124 4.216 4.340 -0.000 0.000 0.214 75 L C -0.779 176.136 176.870 0.074 0.000 1.076 75 L CA 2.003 56.943 54.840 0.167 0.000 0.758 75 L CB -1.561 40.550 42.059 0.087 0.000 0.890 75 L HN -0.012 nan 8.230 nan 0.000 0.433 76 P HA -0.195 nan 4.420 nan 0.000 0.220 76 P C 1.183 178.366 177.300 -0.195 0.000 1.144 76 P CA 1.390 64.430 63.100 -0.100 0.000 0.800 76 P CB -0.054 31.651 31.700 0.009 0.000 0.772 77 K N -1.112 119.306 120.400 0.030 0.000 2.504 77 K HA 0.007 4.327 4.320 -0.000 0.000 0.195 77 K C 1.683 178.204 176.600 -0.132 0.000 1.036 77 K CA 0.400 56.751 56.287 0.106 0.000 0.984 77 K CB -0.301 32.478 32.500 0.465 0.000 0.788 77 K HN 0.141 nan 8.250 nan 0.000 0.488 78 I N 0.951 121.351 120.570 -0.283 0.000 2.264 78 I HA -0.232 3.937 4.170 -0.000 0.000 0.248 78 I C 2.042 177.912 176.117 -0.411 0.000 1.111 78 I CA 1.376 62.396 61.300 -0.467 0.000 1.382 78 I CB -0.687 37.102 38.000 -0.353 0.000 1.060 78 I HN -0.064 nan 8.210 nan 0.000 0.418 79 V N 0.459 120.055 119.914 -0.531 0.000 2.568 79 V HA -0.262 3.858 4.120 -0.000 0.000 0.253 79 V C 2.240 178.113 176.094 -0.368 0.000 1.072 79 V CA 1.524 63.501 62.300 -0.538 0.000 1.084 79 V CB -0.890 30.449 31.823 -0.806 0.000 0.676 79 V HN 0.167 nan 8.190 nan 0.000 0.469 80 F N -0.459 119.404 119.950 -0.145 0.000 2.367 80 F HA 0.070 4.597 4.527 -0.000 0.000 0.298 80 F C 2.054 177.804 175.800 -0.083 0.000 1.094 80 F CA 0.360 58.313 58.000 -0.078 0.000 1.409 80 F CB -0.899 38.095 39.000 -0.010 0.000 1.064 80 F HN 0.066 nan 8.300 nan 0.000 0.528 81 L N -0.275 120.954 121.223 0.010 0.000 2.012 81 L HA -0.186 4.153 4.340 -0.000 0.000 0.210 81 L C 2.761 179.608 176.870 -0.038 0.000 1.073 81 L CA 1.616 56.431 54.840 -0.041 0.000 0.748 81 L CB -1.454 40.503 42.059 -0.170 0.000 0.891 81 L HN 0.277 nan 8.230 nan 0.000 0.431 82 G N -0.592 108.161 108.800 -0.077 0.000 2.418 82 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.217 82 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.217 82 G C 1.754 176.638 174.900 -0.028 0.000 1.158 82 G CA 0.825 45.881 45.100 -0.072 0.000 0.771 82 G HN 0.482 nan 8.290 nan 0.000 0.545 83 A N 0.031 122.856 122.820 0.008 0.000 1.898 83 A HA 0.125 4.445 4.320 -0.000 0.000 0.216 83 A C 2.590 180.200 177.584 0.044 0.000 1.181 83 A CA 1.743 53.804 52.037 0.039 0.000 0.620 83 A CB -0.532 18.522 19.000 0.090 0.000 0.819 83 A HN 0.252 nan 8.150 nan 0.000 0.442 84 V N -0.055 119.891 119.914 0.054 0.000 2.358 84 V HA -0.152 3.967 4.120 -0.000 0.000 0.246 84 V C 2.812 178.922 176.094 0.026 0.000 1.047 84 V CA 1.832 64.158 62.300 0.043 0.000 1.035 84 V CB -1.438 30.416 31.823 0.052 0.000 0.658 84 V HN 0.598 nan 8.190 nan 0.000 0.452 85 G N -0.182 108.626 108.800 0.013 0.000 2.440 85 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.218 85 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.218 85 G C 1.673 176.574 174.900 0.002 0.000 1.154 85 G CA 1.245 46.345 45.100 -0.000 0.000 0.767 85 G HN 0.381 nan 8.290 nan 0.000 0.552 86 V N 0.404 120.318 119.914 0.001 0.000 2.358 86 V HA -0.154 3.966 4.120 -0.000 0.000 0.246 86 V C 3.031 179.138 176.094 0.022 0.000 1.047 86 V CA 1.413 63.716 62.300 0.005 0.000 1.035 86 V CB -0.204 31.622 31.823 0.006 0.000 0.658 86 V HN 0.254 nan 8.190 nan 0.000 0.452 87 V N 0.021 119.951 119.914 0.027 0.000 2.343 87 V HA -0.263 3.857 4.120 -0.000 0.000 0.247 87 V C 2.397 178.513 176.094 0.037 0.000 1.051 87 V CA 2.099 64.417 62.300 0.031 0.000 1.036 87 V CB -0.675 31.165 31.823 0.028 0.000 0.654 87 V HN 0.640 nan 8.190 nan 0.000 0.451 88 E N -0.194 120.026 120.200 0.034 0.000 2.077 88 E HA -0.185 4.164 4.350 -0.000 0.000 0.193 88 E C 2.287 178.924 176.600 0.062 0.000 0.989 88 E CA 1.759 58.182 56.400 0.038 0.000 0.800 88 E CB -0.330 29.387 29.700 0.028 0.000 0.746 88 E HN 0.551 nan 8.360 nan 0.000 0.452 89 T N 1.694 116.291 114.554 0.072 0.000 2.777 89 T HA -0.087 4.263 4.350 -0.000 0.000 0.266 89 T C 1.968 176.796 174.700 0.213 0.000 1.040 89 T CA 0.711 62.893 62.100 0.137 0.000 1.141 89 T CB -0.164 68.754 68.868 0.082 0.000 0.868 89 T HN 0.078 nan 8.240 nan 0.000 0.444 90 L N 0.691 121.986 121.223 0.121 0.000 2.079 90 L HA -0.103 4.237 4.340 -0.000 0.000 0.210 90 L C 2.817 179.775 176.870 0.146 0.000 1.081 90 L CA 1.024 55.937 54.840 0.122 0.000 0.752 90 L CB -0.444 41.651 42.059 0.060 0.000 0.896 90 L HN 0.086 nan 8.230 nan 0.000 0.433 91 K N 0.841 121.301 120.400 0.100 0.000 2.057 91 K HA -0.188 4.132 4.320 -0.000 0.000 0.207 91 K C 1.840 178.476 176.600 0.060 0.000 1.049 91 K CA 1.540 57.867 56.287 0.066 0.000 0.931 91 K CB -0.106 32.417 32.500 0.038 0.000 0.714 91 K HN 0.387 nan 8.250 nan 0.000 0.440 92 E N -1.088 119.157 120.200 0.074 0.000 2.204 92 E HA -0.146 4.204 4.350 -0.000 0.000 0.195 92 E C 0.710 177.207 176.600 -0.171 0.000 0.990 92 E CA 0.826 57.201 56.400 -0.041 0.000 0.821 92 E CB -0.073 29.602 29.700 -0.042 0.000 0.750 92 E HN 0.196 nan 8.360 nan 0.000 0.477 93 F N 0.116 120.064 119.950 -0.004 0.000 2.730 93 F HA 0.188 4.714 4.527 -0.000 0.000 0.295 93 F C 0.519 176.318 175.800 -0.001 0.000 1.143 93 F CA -0.165 57.834 58.000 -0.002 0.000 1.367 93 F CB 0.325 39.324 39.000 -0.002 0.000 0.970 93 F HN -0.246 nan 8.300 nan 0.000 0.514 94 S N 0.354 116.108 115.700 0.091 0.000 3.476 94 S HA -0.223 4.247 4.470 -0.000 0.000 0.309 94 S C 0.142 174.783 174.600 0.069 0.000 1.222 94 S CA 0.396 58.631 58.200 0.059 0.000 0.922 94 S CB -2.117 61.108 63.200 0.042 0.000 1.023 94 S HN 0.370 nan 8.310 nan 0.000 0.591 95 I N 1.269 121.892 120.570 0.088 0.000 2.441 95 I HA 0.370 4.540 4.170 -0.000 0.000 0.295 95 I C -0.083 176.061 176.117 0.045 0.000 0.994 95 I CA -0.627 60.711 61.300 0.064 0.000 1.144 95 I CB 1.677 39.718 38.000 0.069 0.000 1.314 95 I HN -0.032 nan 8.210 nan 0.000 0.445 96 D N 5.064 125.480 120.400 0.026 0.000 2.467 96 D HA 0.408 5.047 4.640 -0.000 0.000 0.220 96 D C -0.010 176.290 176.300 -0.000 0.000 1.103 96 D CA -0.067 53.940 54.000 0.012 0.000 0.886 96 D CB 0.963 41.764 40.800 0.002 0.000 1.025 96 D HN 0.626 nan 8.370 nan 0.000 0.514 97 G N 3.180 111.984 108.800 0.006 0.000 2.389 97 G HA2 0.586 4.546 3.960 -0.000 0.000 0.328 97 G HA3 0.586 4.546 3.960 -0.000 0.000 0.328 97 G C -0.360 174.532 174.900 -0.013 0.000 1.133 97 G CA -0.806 44.293 45.100 -0.001 0.000 0.891 97 G HN 0.418 nan 8.290 nan 0.000 0.485 98 R N 0.735 121.215 120.500 -0.033 0.000 2.803 98 R HA 0.414 4.753 4.340 -0.000 0.000 0.276 98 R C -0.682 175.626 176.300 0.013 0.000 0.978 98 R CA -0.911 55.168 56.100 -0.035 0.000 0.939 98 R CB 2.503 32.735 30.300 -0.113 0.000 1.179 98 R HN 0.396 nan 8.270 nan 0.000 0.472 99 I N 2.207 122.807 120.570 0.050 0.000 2.325 99 I HA 0.162 4.332 4.170 -0.000 0.000 0.291 99 I C 0.427 176.654 176.117 0.183 0.000 1.019 99 I CA -0.240 61.123 61.300 0.106 0.000 1.302 99 I CB 0.860 38.924 38.000 0.106 0.000 1.401 99 I HN 0.287 nan 8.210 nan 0.000 0.485 100 K N 7.408 127.941 120.400 0.222 0.000 2.264 100 K HA 0.109 4.428 4.320 -0.000 0.000 0.277 100 K C -0.612 176.161 176.600 0.290 0.000 1.067 100 K CA -0.628 55.862 56.287 0.340 0.000 0.900 100 K CB 0.704 33.416 32.500 0.354 0.000 1.124 100 K HN 0.519 nan 8.250 nan 0.000 0.469 101 W N 8.190 129.593 121.300 0.171 0.000 2.409 101 W HA -0.031 4.628 4.660 -0.000 0.000 0.338 101 W C -1.781 174.815 176.519 0.128 0.000 1.273 101 W CA -0.932 56.521 57.345 0.179 0.000 1.299 101 W CB 0.875 30.430 29.460 0.157 0.000 1.192 101 W HN 0.564 nan 8.180 nan 0.000 0.565 102 P HA -0.023 nan 4.420 nan 0.000 0.251 102 P C 0.311 177.517 177.300 -0.157 0.000 1.198 102 P CA 0.979 63.572 63.100 -0.846 0.000 0.847 102 P CB 0.593 31.371 31.700 -1.536 0.000 1.082 103 N N -0.942 117.689 118.700 -0.115 0.000 2.166 103 N HA 0.047 4.787 4.740 -0.000 0.000 0.213 103 N C -0.313 175.198 175.510 0.001 0.000 1.222 103 N CA -0.017 53.011 53.050 -0.037 0.000 0.900 103 N CB -0.060 38.392 38.487 -0.059 0.000 1.055 103 N HN -0.067 nan 8.380 nan 0.000 0.515 104 D N 1.098 121.520 120.400 0.037 0.000 2.283 104 D HA 0.277 4.917 4.640 -0.000 0.000 0.248 104 D C -0.330 176.029 176.300 0.099 0.000 1.072 104 D CA -0.208 53.837 54.000 0.075 0.000 0.929 104 D CB 2.871 43.738 40.800 0.112 0.000 1.182 104 D HN -0.192 nan 8.370 nan 0.000 0.433 105 V N 2.592 122.565 119.914 0.098 0.000 2.407 105 V HA 0.354 4.474 4.120 -0.000 0.000 0.291 105 V C 0.059 176.208 176.094 0.091 0.000 1.018 105 V CA -0.663 61.688 62.300 0.084 0.000 0.842 105 V CB 1.376 33.238 31.823 0.066 0.000 0.996 105 V HN 0.292 nan 8.190 nan 0.000 0.426 106 L N 4.853 126.112 121.223 0.060 0.000 2.333 106 L HA 0.787 5.127 4.340 -0.000 0.000 0.269 106 L C -0.839 176.021 176.870 -0.017 0.000 1.010 106 L CA -1.090 53.774 54.840 0.039 0.000 0.818 106 L CB 2.346 44.419 42.059 0.023 0.000 1.306 106 L HN 0.291 nan 8.230 nan 0.000 0.430 107 V N 1.709 121.622 119.914 -0.001 0.000 2.409 107 V HA 0.301 4.420 4.120 -0.000 0.000 0.290 107 V C -0.408 175.682 176.094 -0.007 0.000 1.017 107 V CA -0.644 61.649 62.300 -0.012 0.000 0.841 107 V CB 1.206 33.040 31.823 0.019 0.000 1.003 107 V HN 0.885 nan 8.190 nan 0.000 0.426 108 N N 4.346 123.018 118.700 -0.047 0.000 2.740 108 N HA -0.256 4.484 4.740 -0.000 0.000 0.248 108 N C 0.110 175.697 175.510 0.129 0.000 1.062 108 N CA 1.136 54.201 53.050 0.024 0.000 0.704 108 N CB -1.470 37.051 38.487 0.057 0.000 0.968 108 N HN 0.932 nan 8.380 nan 0.000 0.547 109 Y N -3.206 117.090 120.300 -0.006 0.000 4.881 109 Y HA -0.337 4.213 4.550 -0.000 0.000 0.241 109 Y C 0.474 176.413 175.900 0.066 0.000 0.985 109 Y CA 1.434 59.540 58.100 0.011 0.000 1.976 109 Y CB -1.475 36.969 38.460 -0.027 0.000 1.528 109 Y HN 0.273 nan 8.280 nan 0.000 0.581 110 K N 1.128 121.618 120.400 0.150 0.000 2.185 110 K HA 0.344 4.664 4.320 -0.000 0.000 0.269 110 K C 0.109 176.781 176.600 0.120 0.000 0.987 110 K CA -1.016 55.349 56.287 0.130 0.000 0.865 110 K CB 1.581 34.138 32.500 0.094 0.000 1.090 110 K HN 0.010 nan 8.250 nan 0.000 0.450 111 K N 3.636 124.120 120.400 0.140 0.000 2.412 111 K HA 0.049 4.369 4.320 -0.000 0.000 0.284 111 K C 0.339 177.034 176.600 0.158 0.000 1.046 111 K CA 0.157 56.541 56.287 0.162 0.000 0.999 111 K CB 0.340 32.958 32.500 0.196 0.000 0.941 111 K HN 0.640 nan 8.250 nan 0.000 0.474 112 I N 2.732 123.399 120.570 0.161 0.000 4.187 112 I HA 0.220 4.390 4.170 -0.000 0.000 0.326 112 I C -0.410 175.846 176.117 0.232 0.000 1.302 112 I CA 0.038 61.431 61.300 0.156 0.000 1.196 112 I CB 0.635 38.691 38.000 0.093 0.000 1.095 112 I HN 0.687 nan 8.210 nan 0.000 0.411 113 A N -0.450 122.527 122.820 0.262 0.000 2.604 113 A HA 0.739 5.059 4.320 -0.000 0.000 0.295 113 A C -0.788 176.891 177.584 0.158 0.000 1.067 113 A CA -0.134 52.060 52.037 0.262 0.000 0.683 113 A CB 0.970 20.044 19.000 0.124 0.000 1.281 113 A HN 0.154 nan 8.150 nan 0.000 0.407 114 G N -0.538 108.206 108.800 -0.093 0.000 2.620 114 G HA2 0.642 4.602 3.960 -0.000 0.000 0.301 114 G HA3 0.642 4.602 3.960 -0.000 0.000 0.301 114 G C -1.578 173.123 174.900 -0.332 0.000 1.347 114 G CA -0.545 44.380 45.100 -0.292 0.000 0.971 114 G HN 1.203 nan 8.290 nan 0.000 0.488 115 V N 1.491 121.270 119.914 -0.226 0.000 2.540 115 V HA 0.607 4.727 4.120 -0.000 0.000 0.302 115 V C -0.858 175.125 176.094 -0.185 0.000 1.035 115 V CA -0.787 61.395 62.300 -0.196 0.000 0.873 115 V CB 1.605 33.349 31.823 -0.131 0.000 0.992 115 V HN 0.676 nan 8.190 nan 0.000 0.428 116 L N 6.516 127.621 121.223 -0.196 0.000 2.377 116 L HA 0.677 5.016 4.340 -0.000 0.000 0.270 116 L C -0.739 176.057 176.870 -0.123 0.000 0.991 116 L CA -0.042 54.714 54.840 -0.141 0.000 0.851 116 L CB 1.680 43.628 42.059 -0.185 0.000 1.218 116 L HN 0.440 nan 8.230 nan 0.000 0.420 117 V N 4.760 124.607 119.914 -0.112 0.000 2.394 117 V HA 0.547 4.667 4.120 -0.000 0.000 0.282 117 V C -0.112 175.928 176.094 -0.090 0.000 1.031 117 V CA -0.533 61.679 62.300 -0.147 0.000 0.881 117 V CB 1.465 33.132 31.823 -0.261 0.000 0.982 117 V HN 0.744 nan 8.190 nan 0.000 0.451 118 E N 2.441 122.599 120.200 -0.070 0.000 2.288 118 E HA 0.693 5.042 4.350 -0.000 0.000 0.268 118 E C -0.214 176.361 176.600 -0.041 0.000 0.885 118 E CA -0.705 55.676 56.400 -0.031 0.000 0.767 118 E CB 2.613 32.313 29.700 0.001 0.000 1.220 118 E HN 0.805 nan 8.360 nan 0.000 0.427 119 G N 1.462 110.247 108.800 -0.026 0.000 2.461 119 G HA2 0.493 4.453 3.960 -0.000 0.000 0.323 119 G HA3 0.493 4.453 3.960 -0.000 0.000 0.323 119 G C -0.953 173.941 174.900 -0.010 0.000 1.229 119 G CA -0.448 44.639 45.100 -0.023 0.000 0.941 119 G HN 0.287 nan 8.290 nan 0.000 0.477 120 K N 2.313 122.707 120.400 -0.010 0.000 2.756 120 K HA 0.510 4.830 4.320 -0.000 0.000 0.218 120 K C 0.749 177.351 176.600 0.003 0.000 1.057 120 K CA 0.249 56.535 56.287 -0.003 0.000 1.056 120 K CB 0.331 32.827 32.500 -0.007 0.000 1.235 120 K HN 1.303 nan 8.250 nan 0.000 0.547 121 G N 2.964 111.769 108.800 0.008 0.000 2.523 121 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.271 121 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.271 121 G C 0.171 175.079 174.900 0.015 0.000 1.146 121 G CA 0.265 45.374 45.100 0.015 0.000 0.961 121 G HN 0.635 nan 8.290 nan 0.000 0.549 122 D N 1.425 121.836 120.400 0.019 0.000 2.339 122 D HA 0.107 4.747 4.640 -0.000 0.000 0.217 122 D C 1.074 177.380 176.300 0.010 0.000 1.050 122 D CA 0.647 54.659 54.000 0.020 0.000 0.856 122 D CB 0.363 41.179 40.800 0.027 0.000 0.922 122 D HN 0.485 nan 8.370 nan 0.000 0.518 123 K N 1.255 121.653 120.400 -0.002 0.000 2.156 123 K HA 0.439 4.759 4.320 -0.000 0.000 0.271 123 K C -0.743 175.839 176.600 -0.029 0.000 0.995 123 K CA -0.371 55.901 56.287 -0.024 0.000 0.890 123 K CB 1.182 33.658 32.500 -0.039 0.000 1.073 123 K HN -0.172 nan 8.250 nan 0.000 0.454 124 I N 4.033 124.577 120.570 -0.044 0.000 2.465 124 I HA 0.249 4.418 4.170 -0.000 0.000 0.291 124 I C -0.976 175.090 176.117 -0.085 0.000 1.014 124 I CA -1.259 60.005 61.300 -0.061 0.000 1.093 124 I CB 2.220 40.184 38.000 -0.060 0.000 1.267 124 I HN 0.312 nan 8.210 nan 0.000 0.431 125 V N 6.719 126.582 119.914 -0.084 0.000 2.357 125 V HA 0.289 4.409 4.120 -0.000 0.000 0.284 125 V C -0.375 175.653 176.094 -0.109 0.000 1.018 125 V CA -0.616 61.633 62.300 -0.086 0.000 0.841 125 V CB 1.733 33.522 31.823 -0.056 0.000 0.991 125 V HN 0.395 nan 8.190 nan 0.000 0.437 126 L N 5.891 127.036 121.223 -0.130 0.000 2.270 126 L HA 0.783 5.123 4.340 -0.000 0.000 0.286 126 L C 0.553 177.350 176.870 -0.121 0.000 1.059 126 L CA 0.266 55.016 54.840 -0.150 0.000 0.839 126 L CB 0.619 42.563 42.059 -0.191 0.000 1.221 126 L HN 0.638 nan 8.230 nan 0.000 0.431 127 G N 6.159 114.883 108.800 -0.127 0.000 2.343 127 G HA2 0.633 4.592 3.960 -0.000 0.000 0.319 127 G HA3 0.633 4.592 3.960 -0.000 0.000 0.319 127 G C -0.835 173.974 174.900 -0.151 0.000 1.126 127 G CA -0.451 44.574 45.100 -0.125 0.000 0.889 127 G HN 0.585 nan 8.290 nan 0.000 0.457 128 I N 1.347 121.854 120.570 -0.106 0.000 2.498 128 I HA 0.527 4.696 4.170 -0.000 0.000 0.290 128 I C 0.296 176.394 176.117 -0.032 0.000 1.032 128 I CA -0.922 60.315 61.300 -0.106 0.000 1.073 128 I CB 2.714 40.676 38.000 -0.063 0.000 1.251 128 I HN 0.573 nan 8.210 nan 0.000 0.426 129 G N 6.094 114.843 108.800 -0.085 0.000 2.574 129 G HA2 0.641 4.600 3.960 -0.000 0.000 0.306 129 G HA3 0.641 4.600 3.960 -0.000 0.000 0.306 129 G C -1.685 173.452 174.900 0.393 0.000 1.334 129 G CA -0.343 44.933 45.100 0.292 0.000 0.954 129 G HN 0.381 nan 8.290 nan 0.000 0.500 130 L N 2.260 123.644 121.223 0.269 0.000 2.381 130 L HA 0.526 4.865 4.340 -0.000 0.000 0.274 130 L C -0.868 176.006 176.870 0.007 0.000 0.988 130 L CA -1.047 53.877 54.840 0.139 0.000 0.824 130 L CB 1.711 43.761 42.059 -0.014 0.000 1.263 130 L HN 0.354 nan 8.230 nan 0.000 0.410 131 N N 4.091 122.883 118.700 0.153 0.000 2.420 131 N HA 0.218 4.957 4.740 -0.000 0.000 0.262 131 N C 0.336 175.822 175.510 -0.039 0.000 1.144 131 N CA -0.036 53.065 53.050 0.085 0.000 0.952 131 N CB 1.938 40.513 38.487 0.146 0.000 1.081 131 N HN 0.562 nan 8.380 nan 0.000 0.480 132 V N 2.429 122.275 119.914 -0.113 0.000 3.204 132 V HA 0.094 4.214 4.120 -0.000 0.000 0.218 132 V C 1.214 177.262 176.094 -0.076 0.000 1.159 132 V CA 0.449 62.671 62.300 -0.130 0.000 1.282 132 V CB 0.009 31.713 31.823 -0.199 0.000 1.225 132 V HN 0.569 nan 8.190 nan 0.000 0.509 133 N N 1.017 119.676 118.700 -0.067 0.000 2.184 133 N HA 0.095 4.835 4.740 -0.000 0.000 0.206 133 N C 0.166 175.679 175.510 0.005 0.000 1.151 133 N CA -0.073 52.961 53.050 -0.028 0.000 0.878 133 N CB 0.083 38.551 38.487 -0.031 0.000 1.014 133 N HN 0.653 nan 8.380 nan 0.000 0.512 134 N N 1.199 119.917 118.700 0.029 0.000 2.467 134 N HA 0.042 4.782 4.740 -0.000 0.000 0.262 134 N C 0.015 175.561 175.510 0.060 0.000 1.234 134 N CA 0.035 53.134 53.050 0.083 0.000 0.952 134 N CB 1.231 39.843 38.487 0.209 0.000 1.158 134 N HN -0.259 nan 8.380 nan 0.000 0.463 135 K N 0.372 120.800 120.400 0.046 0.000 2.295 135 K HA 0.238 4.558 4.320 -0.000 0.000 0.270 135 K C 0.087 176.687 176.600 -0.000 0.000 1.011 135 K CA -0.431 55.865 56.287 0.016 0.000 0.953 135 K CB 0.977 33.479 32.500 0.003 0.000 0.956 135 K HN 0.596 nan 8.250 nan 0.000 0.477 136 V N -0.513 119.389 119.914 -0.019 0.000 3.001 136 V HA 0.584 4.704 4.120 -0.000 0.000 0.314 136 V C -2.457 173.596 176.094 -0.067 0.000 1.099 136 V CA -2.319 59.946 62.300 -0.057 0.000 0.989 136 V CB 1.174 32.976 31.823 -0.035 0.000 1.040 136 V HN 0.549 nan 8.190 nan 0.000 0.434 137 P HA 0.169 nan 4.420 nan 0.000 0.271 137 P C -0.279 176.995 177.300 -0.042 0.000 1.233 137 P CA -0.183 62.869 63.100 -0.080 0.000 0.789 137 P CB 0.200 31.835 31.700 -0.108 0.000 0.951 138 N N 0.339 119.023 118.700 -0.027 0.000 2.483 138 N HA 0.171 4.911 4.740 -0.000 0.000 0.264 138 N C 1.008 176.519 175.510 0.002 0.000 1.197 138 N CA 0.878 53.923 53.050 -0.009 0.000 0.927 138 N CB 0.015 38.499 38.487 -0.006 0.000 1.065 138 N HN 0.690 nan 8.380 nan 0.000 0.461 139 G N 1.579 110.389 108.800 0.016 0.000 2.339 139 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.209 139 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.209 139 G C 0.117 175.046 174.900 0.048 0.000 1.015 139 G CA 0.119 45.240 45.100 0.036 0.000 0.635 139 G HN 0.904 nan 8.290 nan 0.000 0.499 140 A N -0.661 122.176 122.820 0.028 0.000 2.257 140 A HA 0.920 5.240 4.320 -0.000 0.000 0.290 140 A C 0.475 178.082 177.584 0.038 0.000 1.201 140 A CA 1.113 53.172 52.037 0.037 0.000 0.863 140 A CB 1.137 20.135 19.000 -0.003 0.000 1.256 140 A HN 1.512 nan 8.150 nan 0.000 0.506 141 T N -1.954 112.628 114.554 0.048 0.000 2.739 141 T HA 0.622 4.972 4.350 -0.000 0.000 0.303 141 T C -0.703 174.025 174.700 0.048 0.000 1.389 141 T CA 0.177 62.303 62.100 0.043 0.000 1.001 141 T CB 1.067 69.963 68.868 0.047 0.000 1.436 141 T HN 1.823 nan 8.240 nan 0.000 0.500 142 S N 0.757 116.477 115.700 0.034 0.000 2.697 142 S HA 0.523 4.992 4.470 -0.000 0.000 0.289 142 S C 1.160 175.765 174.600 0.008 0.000 1.149 142 S CA -0.929 57.286 58.200 0.026 0.000 0.850 142 S CB 1.193 64.404 63.200 0.019 0.000 1.151 142 S HN 0.728 nan 8.310 nan 0.000 0.491 143 M N 0.900 120.488 119.600 -0.020 0.000 2.229 143 M HA 0.002 4.482 4.480 -0.000 0.000 0.264 143 M C 2.264 178.555 176.300 -0.015 0.000 1.063 143 M CA 1.432 56.711 55.300 -0.035 0.000 1.114 143 M CB -0.455 32.078 32.600 -0.111 0.000 1.387 143 M HN 0.847 nan 8.290 nan 0.000 0.420 144 K N 1.207 121.597 120.400 -0.017 0.000 2.025 144 K HA -0.123 4.197 4.320 -0.000 0.000 0.207 144 K C 1.764 178.370 176.600 0.009 0.000 1.049 144 K CA 1.227 57.512 56.287 -0.003 0.000 0.933 144 K CB -0.084 32.412 32.500 -0.006 0.000 0.714 144 K HN 0.292 nan 8.250 nan 0.000 0.438 145 L N 0.888 122.117 121.223 0.011 0.000 2.141 145 L HA -0.139 4.200 4.340 -0.000 0.000 0.209 145 L C 2.401 179.283 176.870 0.020 0.000 1.094 145 L CA 0.885 55.734 54.840 0.016 0.000 0.763 145 L CB -0.289 41.781 42.059 0.018 0.000 0.908 145 L HN 0.223 nan 8.230 nan 0.000 0.437 146 E N 0.160 120.372 120.200 0.021 0.000 2.107 146 E HA -0.082 4.268 4.350 -0.000 0.000 0.191 146 E C 2.176 178.794 176.600 0.029 0.000 0.982 146 E CA 1.047 57.463 56.400 0.026 0.000 0.809 146 E CB 0.035 29.752 29.700 0.028 0.000 0.756 146 E HN 0.494 nan 8.360 nan 0.000 0.459 147 L N -0.565 120.677 121.223 0.031 0.000 2.585 147 L HA 0.210 4.550 4.340 -0.000 0.000 0.226 147 L C 1.153 178.040 176.870 0.030 0.000 1.113 147 L CA 0.307 55.169 54.840 0.038 0.000 0.876 147 L CB -0.003 42.089 42.059 0.054 0.000 1.072 147 L HN 0.152 nan 8.230 nan 0.000 0.468 148 G N 0.939 109.753 108.800 0.023 0.000 2.249 148 G HA2 -0.292 3.667 3.960 -0.000 0.000 0.273 148 G HA3 -0.292 3.667 3.960 -0.000 0.000 0.273 148 G C 0.137 175.049 174.900 0.019 0.000 1.036 148 G CA 0.660 45.772 45.100 0.019 0.000 0.824 148 G HN 0.425 nan 8.290 nan 0.000 0.504 149 S N -1.369 114.343 115.700 0.020 0.000 2.558 149 S HA 0.465 4.935 4.470 -0.000 0.000 0.277 149 S C -0.280 174.331 174.600 0.018 0.000 1.143 149 S CA -0.232 57.980 58.200 0.020 0.000 0.865 149 S CB 1.087 64.303 63.200 0.026 0.000 1.102 149 S HN 0.404 nan 8.310 nan 0.000 0.454 150 E N 1.203 121.411 120.200 0.013 0.000 2.422 150 E HA 0.328 4.678 4.350 -0.000 0.000 0.260 150 E C -0.721 175.886 176.600 0.012 0.000 1.108 150 E CA -0.061 56.342 56.400 0.004 0.000 0.943 150 E CB 0.707 30.409 29.700 0.002 0.000 0.961 150 E HN 0.418 nan 8.360 nan 0.000 0.443 151 V N 3.370 123.279 119.914 -0.009 0.000 2.577 151 V HA 0.216 4.336 4.120 -0.000 0.000 0.303 151 V C -2.272 173.809 176.094 -0.022 0.000 1.042 151 V CA -1.904 60.395 62.300 -0.001 0.000 0.872 151 V CB 1.666 33.445 31.823 -0.074 0.000 0.998 151 V HN 0.623 nan 8.190 nan 0.000 0.423 152 P HA 0.075 nan 4.420 nan 0.000 0.258 152 P C 1.079 178.370 177.300 -0.016 0.000 1.187 152 P CA 0.298 63.407 63.100 0.014 0.000 0.767 152 P CB 0.977 32.708 31.700 0.053 0.000 0.770 153 L N 3.155 124.348 121.223 -0.050 0.000 2.043 153 L HA -0.238 4.102 4.340 -0.000 0.000 0.212 153 L C 2.406 179.268 176.870 -0.013 0.000 1.075 153 L CA 1.355 56.152 54.840 -0.073 0.000 0.752 153 L CB -0.601 41.398 42.059 -0.101 0.000 0.891 153 L HN 0.338 nan 8.230 nan 0.000 0.432 154 L N -0.133 121.089 121.223 -0.002 0.000 2.042 154 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 154 L C 2.807 179.764 176.870 0.146 0.000 1.076 154 L CA 2.321 57.195 54.840 0.057 0.000 0.749 154 L CB -0.761 41.306 42.059 0.012 0.000 0.893 154 L HN 0.417 nan 8.230 nan 0.000 0.432 155 S N -1.536 114.241 115.700 0.128 0.000 2.359 155 S HA -0.182 4.287 4.470 -0.000 0.000 0.224 155 S C 1.951 176.705 174.600 0.256 0.000 1.035 155 S CA 1.550 59.876 58.200 0.210 0.000 1.018 155 S CB -1.357 62.014 63.200 0.285 0.000 0.876 155 S HN 0.272 nan 8.310 nan 0.000 0.448 156 V N 1.329 121.299 119.914 0.093 0.000 2.295 156 V HA -0.101 4.019 4.120 -0.000 0.000 0.246 156 V C 2.176 178.290 176.094 0.035 0.000 1.049 156 V CA 2.089 64.332 62.300 -0.095 0.000 1.024 156 V CB -1.160 30.464 31.823 -0.331 0.000 0.648 156 V HN 0.541 nan 8.190 nan 0.000 0.447 157 F N 1.378 121.290 119.950 -0.063 0.000 2.095 157 F HA -0.225 4.302 4.527 -0.001 0.000 0.298 157 F C 2.671 178.468 175.800 -0.006 0.000 1.104 157 F CA 2.373 60.345 58.000 -0.046 0.000 1.232 157 F CB -0.402 38.568 39.000 -0.051 0.000 0.987 157 F HN -0.059 nan 8.300 nan 0.000 0.475 158 R N -0.124 120.414 120.500 0.064 0.000 2.083 158 R HA -0.205 4.135 4.340 -0.000 0.000 0.237 158 R C 2.597 178.856 176.300 -0.068 0.000 1.137 158 R CA 1.829 57.916 56.100 -0.022 0.000 0.951 158 R CB -0.877 29.479 30.300 0.094 0.000 0.851 158 R HN 0.436 nan 8.270 nan 0.000 0.434 159 S N 0.312 116.030 115.700 0.030 0.000 2.356 159 S HA -0.152 4.317 4.470 -0.000 0.000 0.223 159 S C 1.962 176.551 174.600 -0.019 0.000 1.032 159 S CA 1.286 59.521 58.200 0.058 0.000 1.005 159 S CB -0.341 63.007 63.200 0.246 0.000 0.867 159 S HN 0.367 nan 8.310 nan 0.000 0.449 160 L N 1.761 122.943 121.223 -0.069 0.000 2.017 160 L HA 0.022 4.362 4.340 -0.000 0.000 0.208 160 L C 2.101 178.865 176.870 -0.177 0.000 1.073 160 L CA 1.714 56.488 54.840 -0.110 0.000 0.745 160 L CB -0.772 41.212 42.059 -0.124 0.000 0.894 160 L HN 0.328 nan 8.230 nan 0.000 0.432 161 I N -0.576 119.797 120.570 -0.328 0.000 2.286 161 I HA -0.246 3.924 4.170 -0.000 0.000 0.248 161 I C 2.354 178.365 176.117 -0.176 0.000 1.115 161 I CA 1.552 62.655 61.300 -0.329 0.000 1.392 161 I CB -1.930 35.729 38.000 -0.568 0.000 1.065 161 I HN 0.298 nan 8.210 nan 0.000 0.418 162 T N 1.314 115.785 114.554 -0.137 0.000 2.746 162 T HA -0.117 4.232 4.350 -0.000 0.000 0.267 162 T C 1.768 176.445 174.700 -0.038 0.000 1.039 162 T CA 1.232 63.291 62.100 -0.067 0.000 1.142 162 T CB -0.179 68.663 68.868 -0.044 0.000 0.866 162 T HN 0.286 nan 8.240 nan 0.000 0.444 163 N N 1.206 119.884 118.700 -0.038 0.000 2.142 163 N HA 0.059 4.799 4.740 -0.000 0.000 0.186 163 N C 1.914 177.419 175.510 -0.008 0.000 1.023 163 N CA 0.812 53.854 53.050 -0.014 0.000 0.852 163 N CB -0.436 38.047 38.487 -0.007 0.000 0.998 163 N HN 0.346 nan 8.380 nan 0.000 0.424 164 L N 0.625 121.827 121.223 -0.035 0.000 2.083 164 L HA -0.171 4.169 4.340 -0.000 0.000 0.209 164 L C 2.049 178.932 176.870 0.022 0.000 1.083 164 L CA 1.199 56.022 54.840 -0.028 0.000 0.752 164 L CB -0.430 41.577 42.059 -0.086 0.000 0.899 164 L HN 0.088 nan 8.230 nan 0.000 0.433 165 D N -0.067 120.339 120.400 0.009 0.000 2.117 165 D HA -0.216 4.424 4.640 -0.000 0.000 0.197 165 D C 2.390 178.748 176.300 0.097 0.000 0.987 165 D CA 0.989 55.027 54.000 0.063 0.000 0.829 165 D CB 0.057 40.871 40.800 0.023 0.000 0.961 165 D HN 0.006 nan 8.370 nan 0.000 0.460 166 R N 0.093 120.627 120.500 0.056 0.000 2.075 166 R HA -0.070 4.270 4.340 -0.000 0.000 0.232 166 R C 2.405 178.749 176.300 0.073 0.000 1.126 166 R CA 0.805 56.936 56.100 0.052 0.000 0.963 166 R CB -0.494 29.823 30.300 0.029 0.000 0.858 166 R HN 0.308 nan 8.270 nan 0.000 0.435 167 L N -0.279 120.993 121.223 0.083 0.000 2.083 167 L HA -0.205 4.135 4.340 -0.000 0.000 0.209 167 L C 2.470 179.445 176.870 0.176 0.000 1.083 167 L CA 1.254 56.157 54.840 0.105 0.000 0.752 167 L CB -0.608 41.498 42.059 0.078 0.000 0.899 167 L HN 0.213 nan 8.230 nan 0.000 0.433 168 Y N 0.419 120.741 120.300 0.037 0.000 2.200 168 Y HA -0.200 4.350 4.550 -0.000 0.000 0.290 168 Y C 2.346 178.322 175.900 0.127 0.000 1.137 168 Y CA 1.226 59.367 58.100 0.070 0.000 1.163 168 Y CB -0.238 38.227 38.460 0.007 0.000 0.988 168 Y HN -0.028 nan 8.280 nan 0.000 0.518 169 L N 0.128 121.382 121.223 0.052 0.000 2.042 169 L HA -0.320 4.020 4.340 -0.000 0.000 0.210 169 L C 2.113 178.953 176.870 -0.050 0.000 1.076 169 L CA 1.664 56.480 54.840 -0.040 0.000 0.749 169 L CB -0.564 41.506 42.059 0.018 0.000 0.893 169 L HN 0.267 nan 8.230 nan 0.000 0.432 170 N N -0.604 118.104 118.700 0.014 0.000 2.188 170 N HA -0.209 4.531 4.740 -0.000 0.000 0.184 170 N C 1.662 177.179 175.510 0.013 0.000 1.018 170 N CA 1.153 54.211 53.050 0.013 0.000 0.858 170 N CB -0.373 38.141 38.487 0.044 0.000 0.989 170 N HN 0.237 nan 8.380 nan 0.000 0.426 171 F N 1.802 121.689 119.950 -0.106 0.000 2.134 171 F HA -0.030 4.497 4.527 -0.000 0.000 0.299 171 F C 2.033 177.727 175.800 -0.177 0.000 1.097 171 F CA 1.028 58.962 58.000 -0.110 0.000 1.264 171 F CB -0.266 38.693 39.000 -0.068 0.000 1.001 171 F HN -0.071 nan 8.300 nan 0.000 0.479 172 L N -0.050 121.034 121.223 -0.233 0.000 2.131 172 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 172 L C 2.362 179.086 176.870 -0.242 0.000 1.092 172 L CA 1.477 56.138 54.840 -0.298 0.000 0.759 172 L CB -0.678 41.197 42.059 -0.307 0.000 0.903 172 L HN 0.133 nan 8.230 nan 0.000 0.435 173 K N -0.374 119.915 120.400 -0.184 0.000 2.031 173 K HA -0.066 4.254 4.320 -0.000 0.000 0.205 173 K C 0.694 177.197 176.600 -0.161 0.000 1.049 173 K CA 0.823 57.026 56.287 -0.139 0.000 0.939 173 K CB 0.033 32.479 32.500 -0.091 0.000 0.717 173 K HN 0.080 nan 8.250 nan 0.000 0.438 174 N N -0.441 118.147 118.700 -0.187 0.000 2.621 174 N HA 0.167 4.907 4.740 -0.000 0.000 0.271 174 N C -2.666 172.686 175.510 -0.263 0.000 1.181 174 N CA -1.815 51.119 53.050 -0.193 0.000 0.805 174 N CB 1.558 39.977 38.487 -0.112 0.000 1.351 174 N HN -0.264 nan 8.380 nan 0.000 0.539 175 P HA -0.101 nan 4.420 nan 0.000 0.220 175 P C 1.444 178.643 177.300 -0.169 0.000 1.144 175 P CA 1.084 63.791 63.100 -0.655 0.000 0.800 175 P CB 0.251 31.534 31.700 -0.696 0.000 0.772 176 M N -1.523 118.005 119.600 -0.120 0.000 2.419 176 M HA -0.070 4.410 4.480 -0.000 0.000 0.264 176 M C 1.280 177.584 176.300 0.006 0.000 1.082 176 M CA 1.328 56.602 55.300 -0.042 0.000 1.119 176 M CB -1.430 31.127 32.600 -0.071 0.000 1.398 176 M HN -0.073 nan 8.290 nan 0.000 0.453 177 D N 0.931 121.333 120.400 0.004 0.000 2.133 177 D HA -0.184 4.456 4.640 -0.000 0.000 0.195 177 D C 1.765 178.105 176.300 0.066 0.000 0.997 177 D CA 0.995 55.012 54.000 0.028 0.000 0.840 177 D CB -0.169 40.646 40.800 0.024 0.000 0.947 177 D HN 0.205 nan 8.370 nan 0.000 0.452 178 I N 0.371 121.022 120.570 0.136 0.000 2.423 178 I HA -0.200 3.970 4.170 -0.000 0.000 0.254 178 I C 1.733 177.897 176.117 0.079 0.000 1.151 178 I CA 0.967 62.358 61.300 0.151 0.000 1.421 178 I CB -0.115 38.048 38.000 0.272 0.000 1.079 178 I HN 0.086 nan 8.210 nan 0.000 0.431 179 L N 0.459 121.718 121.223 0.060 0.000 2.042 179 L HA -0.271 4.068 4.340 -0.000 0.000 0.210 179 L C 2.190 179.041 176.870 -0.032 0.000 1.076 179 L CA 2.234 57.068 54.840 -0.010 0.000 0.749 179 L CB -1.106 40.958 42.059 0.008 0.000 0.893 179 L HN 0.527 nan 8.230 nan 0.000 0.432 180 N N -0.008 118.687 118.700 -0.007 0.000 2.309 180 N HA -0.172 4.567 4.740 -0.000 0.000 0.182 180 N C 1.817 177.321 175.510 -0.010 0.000 1.018 180 N CA 0.912 53.957 53.050 -0.009 0.000 0.876 180 N CB -0.296 38.190 38.487 -0.002 0.000 0.972 180 N HN 0.275 nan 8.380 nan 0.000 0.434 181 L N -0.046 121.175 121.223 -0.003 0.000 2.109 181 L HA -0.010 4.330 4.340 -0.000 0.000 0.207 181 L C 2.261 179.121 176.870 -0.017 0.000 1.086 181 L CA 0.475 55.316 54.840 0.001 0.000 0.760 181 L CB -0.310 41.761 42.059 0.020 0.000 0.910 181 L HN 0.133 nan 8.230 nan 0.000 0.437 182 V N -0.019 119.862 119.914 -0.054 0.000 2.307 182 V HA -0.252 3.868 4.120 -0.000 0.000 0.245 182 V C 2.634 178.679 176.094 -0.082 0.000 1.045 182 V CA 1.661 63.894 62.300 -0.113 0.000 1.024 182 V CB -0.594 31.022 31.823 -0.345 0.000 0.651 182 V HN 0.406 nan 8.190 nan 0.000 0.449 183 R N 0.176 120.632 120.500 -0.074 0.000 2.091 183 R HA -0.199 4.140 4.340 -0.000 0.000 0.238 183 R C 1.813 178.106 176.300 -0.012 0.000 1.136 183 R CA 2.006 58.085 56.100 -0.036 0.000 0.959 183 R CB -0.469 29.815 30.300 -0.027 0.000 0.856 183 R HN 0.534 nan 8.270 nan 0.000 0.437 184 D N -0.384 120.009 120.400 -0.011 0.000 2.363 184 D HA -0.014 4.626 4.640 -0.000 0.000 0.226 184 D C 0.778 177.078 176.300 -0.000 0.000 1.020 184 D CA 0.606 54.604 54.000 -0.003 0.000 0.892 184 D CB 0.156 40.955 40.800 -0.002 0.000 0.900 184 D HN 0.153 nan 8.370 nan 0.000 0.531 185 N N -0.404 118.296 118.700 0.001 0.000 2.143 185 N HA 0.113 4.853 4.740 -0.000 0.000 0.222 185 N C -0.229 175.291 175.510 0.017 0.000 1.264 185 N CA -0.111 52.943 53.050 0.006 0.000 0.897 185 N CB 0.930 39.423 38.487 0.010 0.000 1.092 185 N HN 0.227 nan 8.380 nan 0.000 0.516 186 M N 1.178 120.794 119.600 0.026 0.000 2.314 186 M HA 0.382 4.862 4.480 -0.000 0.000 0.342 186 M C -0.532 175.810 176.300 0.070 0.000 1.171 186 M CA -0.401 54.939 55.300 0.068 0.000 1.098 186 M CB 1.362 34.012 32.600 0.083 0.000 1.559 186 M HN -0.152 nan 8.290 nan 0.000 0.459 187 I N 5.898 126.536 120.570 0.113 0.000 2.347 187 I HA 0.170 4.339 4.170 -0.000 0.000 0.294 187 I C -0.691 175.527 176.117 0.169 0.000 1.090 187 I CA 0.054 61.408 61.300 0.091 0.000 1.314 187 I CB -0.172 37.867 38.000 0.065 0.000 1.423 187 I HN 0.608 nan 8.210 nan 0.000 0.503 188 L N 4.364 125.651 121.223 0.106 0.000 2.277 188 L HA 0.669 5.009 4.340 -0.000 0.000 0.254 188 L C 1.059 177.982 176.870 0.088 0.000 1.044 188 L CA -0.740 54.166 54.840 0.110 0.000 0.842 188 L CB 1.759 43.861 42.059 0.072 0.000 1.422 188 L HN 0.703 nan 8.230 nan 0.000 0.422 189 G N 0.418 109.267 108.800 0.082 0.000 2.179 189 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.260 189 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.260 189 G C -0.176 174.772 174.900 0.079 0.000 0.977 189 G CA 0.213 45.353 45.100 0.066 0.000 0.641 189 G HN 0.704 nan 8.290 nan 0.000 0.533 190 V N -2.917 117.069 119.914 0.119 0.000 2.919 190 V HA 0.851 4.970 4.120 -0.000 0.000 0.316 190 V C 0.607 176.800 176.094 0.165 0.000 1.077 190 V CA -1.323 61.059 62.300 0.136 0.000 0.977 190 V CB 1.754 33.671 31.823 0.157 0.000 1.039 190 V HN 0.447 nan 8.190 nan 0.000 0.441 191 R N 1.175 121.760 120.500 0.141 0.000 2.490 191 R HA 0.681 5.020 4.340 -0.000 0.000 0.280 191 R C -0.671 175.726 176.300 0.163 0.000 1.077 191 R CA 0.034 56.208 56.100 0.123 0.000 1.065 191 R CB 1.333 31.683 30.300 0.083 0.000 1.003 191 R HN 1.109 nan 8.270 nan 0.000 0.470 192 V N 0.312 120.288 119.914 0.103 0.000 3.114 192 V HA 0.550 4.670 4.120 -0.000 0.000 0.308 192 V C -1.337 174.735 176.094 -0.037 0.000 1.168 192 V CA -1.172 61.149 62.300 0.035 0.000 1.015 192 V CB 1.909 33.717 31.823 -0.024 0.000 1.050 192 V HN 0.793 nan 8.190 nan 0.000 0.433 193 K N 2.660 123.003 120.400 -0.094 0.000 2.185 193 K HA 0.752 5.072 4.320 -0.000 0.000 0.269 193 K C -1.244 175.211 176.600 -0.243 0.000 0.987 193 K CA -0.652 55.549 56.287 -0.143 0.000 0.865 193 K CB 1.495 33.936 32.500 -0.097 0.000 1.090 193 K HN 0.825 nan 8.250 nan 0.000 0.450 194 I N 5.877 126.186 120.570 -0.436 0.000 2.404 194 I HA 0.254 4.424 4.170 -0.000 0.000 0.293 194 I C -0.619 175.215 176.117 -0.472 0.000 0.992 194 I CA -0.934 60.044 61.300 -0.537 0.000 1.149 194 I CB 1.537 38.977 38.000 -0.934 0.000 1.315 194 I HN 0.498 nan 8.210 nan 0.000 0.446 195 L N 6.446 127.516 121.223 -0.255 0.000 2.387 195 L HA 0.460 4.800 4.340 -0.000 0.000 0.259 195 L C 0.611 177.425 176.870 -0.095 0.000 1.050 195 L CA -0.142 54.605 54.840 -0.156 0.000 0.922 195 L CB 0.963 42.962 42.059 -0.100 0.000 1.280 195 L HN 0.812 nan 8.230 nan 0.000 0.449 196 G N 1.327 110.084 108.800 -0.072 0.000 2.930 196 G HA2 0.039 3.999 3.960 -0.000 0.000 0.209 196 G HA3 0.039 3.999 3.960 -0.000 0.000 0.209 196 G C 0.598 175.513 174.900 0.026 0.000 2.018 196 G CA 0.544 45.646 45.100 0.004 0.000 0.751 196 G HN 0.568 nan 8.290 nan 0.000 0.770 197 D N -0.394 120.047 120.400 0.067 0.000 2.183 197 D HA 0.282 4.922 4.640 -0.000 0.000 0.203 197 D C 1.354 177.689 176.300 0.057 0.000 0.969 197 D CA 1.386 55.422 54.000 0.060 0.000 0.842 197 D CB 0.019 40.863 40.800 0.073 0.000 0.957 197 D HN 0.569 nan 8.370 nan 0.000 0.484 198 G N -1.189 107.660 108.800 0.083 0.000 3.265 198 G HA2 0.491 4.450 3.960 -0.000 0.000 0.171 198 G HA3 0.491 4.450 3.960 -0.000 0.000 0.171 198 G C -1.267 173.659 174.900 0.043 0.000 1.110 198 G CA -0.213 44.932 45.100 0.076 0.000 0.855 198 G HN 0.207 nan 8.290 nan 0.000 0.658 199 S N -0.645 115.105 115.700 0.082 0.000 2.614 199 S HA 0.737 5.206 4.470 -0.000 0.000 0.275 199 S C -1.458 173.209 174.600 0.112 0.000 1.161 199 S CA -0.731 57.462 58.200 -0.011 0.000 0.969 199 S CB 0.572 63.762 63.200 -0.016 0.000 1.059 199 S HN 1.378 nan 8.310 nan 0.000 0.482 200 F N 1.210 121.155 119.950 -0.009 0.000 2.713 200 F HA 0.787 5.314 4.527 -0.000 0.000 0.311 200 F C -0.940 174.853 175.800 -0.012 0.000 1.141 200 F CA -0.979 57.014 58.000 -0.011 0.000 0.939 200 F CB 0.690 39.681 39.000 -0.014 0.000 1.325 200 F HN 0.464 nan 8.300 nan 0.000 0.453 201 E N 0.424 120.772 120.200 0.247 0.000 2.299 201 E HA 0.839 5.189 4.350 -0.000 0.000 0.260 201 E C -0.501 176.223 176.600 0.208 0.000 0.944 201 E CA -1.393 55.090 56.400 0.139 0.000 0.815 201 E CB 2.467 32.213 29.700 0.075 0.000 1.252 201 E HN 1.169 nan 8.360 nan 0.000 0.418 202 G N 0.099 108.978 108.800 0.132 0.000 2.337 202 G HA2 0.201 4.160 3.960 -0.000 0.000 0.298 202 G HA3 0.201 4.160 3.960 -0.000 0.000 0.298 202 G C -1.596 173.359 174.900 0.091 0.000 1.335 202 G CA -0.985 44.182 45.100 0.113 0.000 0.875 202 G HN 0.251 nan 8.290 nan 0.000 0.579 203 I N 1.236 121.850 120.570 0.074 0.000 2.428 203 I HA 0.513 4.683 4.170 -0.000 0.000 0.289 203 I C 1.182 177.339 176.117 0.066 0.000 1.019 203 I CA -0.577 60.767 61.300 0.074 0.000 1.351 203 I CB 1.169 39.203 38.000 0.058 0.000 1.412 203 I HN 0.816 nan 8.210 nan 0.000 0.513 204 A N 5.609 128.480 122.820 0.085 0.000 2.666 204 A HA 0.115 4.435 4.320 -0.000 0.000 0.301 204 A C 1.319 178.932 177.584 0.048 0.000 1.470 204 A CA -0.239 51.834 52.037 0.061 0.000 1.159 204 A CB -0.445 18.631 19.000 0.127 0.000 1.116 204 A HN 0.880 nan 8.150 nan 0.000 0.548 205 E N 1.358 121.569 120.200 0.019 0.000 2.046 205 E HA -0.058 4.292 4.350 -0.000 0.000 0.190 205 E C 0.399 177.005 176.600 0.011 0.000 0.982 205 E CA 1.251 57.661 56.400 0.017 0.000 0.800 205 E CB 0.181 29.886 29.700 0.007 0.000 0.756 205 E HN 0.798 nan 8.360 nan 0.000 0.449 206 D N -1.552 118.843 120.400 -0.008 0.000 2.890 206 D HA 0.106 4.746 4.640 -0.000 0.000 0.306 206 D C -1.464 174.819 176.300 -0.027 0.000 1.280 206 D CA -0.290 53.707 54.000 -0.005 0.000 0.742 206 D CB 0.175 40.979 40.800 0.006 0.000 1.266 206 D HN 0.127 nan 8.370 nan 0.000 0.433 207 I N -1.153 119.416 120.570 -0.002 0.000 2.797 207 I HA 0.783 4.953 4.170 -0.000 0.000 0.307 207 I C -0.319 175.840 176.117 0.070 0.000 1.033 207 I CA -0.800 60.519 61.300 0.032 0.000 1.071 207 I CB 1.840 39.884 38.000 0.074 0.000 1.255 207 I HN 0.318 nan 8.210 nan 0.000 0.445 208 D N 1.386 121.868 120.400 0.137 0.000 2.564 208 D HA 0.227 4.867 4.640 -0.000 0.000 0.273 208 D C 0.285 176.690 176.300 0.175 0.000 1.192 208 D CA -0.403 53.696 54.000 0.165 0.000 1.080 208 D CB 0.269 41.211 40.800 0.236 0.000 1.160 208 D HN 0.528 nan 8.370 nan 0.000 0.607 209 D N -1.213 119.267 120.400 0.133 0.000 2.309 209 D HA -0.076 4.563 4.640 -0.000 0.000 0.212 209 D C 1.231 177.458 176.300 -0.122 0.000 0.968 209 D CA 0.860 54.829 54.000 -0.052 0.000 0.882 209 D CB -0.192 40.476 40.800 -0.221 0.000 0.918 209 D HN 0.306 nan 8.370 nan 0.000 0.503 210 F N -0.505 119.523 119.950 0.130 0.000 2.754 210 F HA 0.267 4.794 4.527 -0.000 0.000 0.297 210 F C 2.104 178.055 175.800 0.252 0.000 1.122 210 F CA 0.414 58.509 58.000 0.158 0.000 1.400 210 F CB 0.313 39.389 39.000 0.128 0.000 1.117 210 F HN 0.036 nan 8.300 nan 0.000 0.587 211 G N 0.392 109.472 108.800 0.465 0.000 2.195 211 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.224 211 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.224 211 G C 0.439 175.746 174.900 0.678 0.000 0.990 211 G CA -0.530 44.956 45.100 0.643 0.000 0.639 211 G HN 0.304 nan 8.290 nan 0.000 0.514 212 R N -0.059 120.724 120.500 0.471 0.000 2.590 212 R HA 0.472 4.812 4.340 -0.000 0.000 0.274 212 R C 0.224 176.586 176.300 0.103 0.000 1.061 212 R CA -0.492 55.812 56.100 0.340 0.000 1.081 212 R CB 0.843 31.261 30.300 0.196 0.000 0.984 212 R HN 0.234 nan 8.270 nan 0.000 0.448 213 L N 3.899 124.949 121.223 -0.288 0.000 2.367 213 L HA 0.233 4.573 4.340 -0.000 0.000 0.275 213 L C -0.438 176.262 176.870 -0.283 0.000 1.129 213 L CA 0.225 54.703 54.840 -0.604 0.000 0.839 213 L CB 0.625 41.769 42.059 -1.526 0.000 1.133 213 L HN 0.476 nan 8.230 nan 0.000 0.453 214 I N 6.481 126.951 120.570 -0.167 0.000 2.304 214 I HA 0.259 4.429 4.170 -0.000 0.000 0.291 214 I C -0.410 175.667 176.117 -0.066 0.000 1.018 214 I CA -0.354 60.897 61.300 -0.082 0.000 1.260 214 I CB 0.733 38.712 38.000 -0.035 0.000 1.390 214 I HN 0.367 nan 8.210 nan 0.000 0.475 215 I N 6.301 126.849 120.570 -0.037 0.000 2.354 215 I HA 0.280 4.450 4.170 -0.000 0.000 0.292 215 I C 0.254 176.371 176.117 0.001 0.000 0.989 215 I CA -0.723 60.588 61.300 0.018 0.000 1.188 215 I CB 1.445 39.534 38.000 0.149 0.000 1.342 215 I HN 0.527 nan 8.210 nan 0.000 0.457 216 R N 7.035 127.544 120.500 0.014 0.000 2.296 216 R HA 0.422 4.761 4.340 -0.000 0.000 0.327 216 R C -0.702 175.605 176.300 0.012 0.000 1.137 216 R CA -0.258 55.844 56.100 0.003 0.000 1.020 216 R CB -0.249 30.057 30.300 0.010 0.000 1.110 216 R HN 0.538 nan 8.270 nan 0.000 0.499 217 L N 3.170 124.385 121.223 -0.013 0.000 2.483 217 L HA 0.004 4.344 4.340 -0.000 0.000 0.275 217 L C 0.984 177.856 176.870 0.003 0.000 1.220 217 L CA -0.078 54.758 54.840 -0.007 0.000 0.833 217 L CB 0.596 42.619 42.059 -0.060 0.000 1.102 217 L HN 0.636 nan 8.230 nan 0.000 0.490 218 D N 0.188 120.597 120.400 0.015 0.000 2.221 218 D HA -0.126 4.514 4.640 -0.000 0.000 0.204 218 D C 1.685 177.986 176.300 0.002 0.000 0.982 218 D CA 1.315 55.323 54.000 0.013 0.000 0.857 218 D CB 0.113 40.925 40.800 0.019 0.000 0.934 218 D HN 0.496 nan 8.370 nan 0.000 0.475 219 S N -0.559 115.137 115.700 -0.007 0.000 2.660 219 S HA 0.190 4.660 4.470 -0.000 0.000 0.228 219 S C 1.711 176.302 174.600 -0.015 0.000 0.966 219 S CA 0.544 58.736 58.200 -0.013 0.000 0.940 219 S CB 0.212 63.399 63.200 -0.022 0.000 0.773 219 S HN 0.485 nan 8.310 nan 0.000 0.535 220 G N 1.249 110.042 108.800 -0.012 0.000 2.184 220 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.264 220 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.264 220 G C 0.034 174.921 174.900 -0.021 0.000 0.975 220 G CA 0.604 45.697 45.100 -0.012 0.000 0.642 220 G HN 0.524 nan 8.290 nan 0.000 0.536 221 E N -0.244 119.936 120.200 -0.033 0.000 2.280 221 E HA 0.667 5.017 4.350 -0.000 0.000 0.261 221 E C 0.567 177.131 176.600 -0.061 0.000 1.088 221 E CA 0.082 56.453 56.400 -0.047 0.000 0.915 221 E CB 1.597 31.261 29.700 -0.059 0.000 1.141 221 E HN 0.992 nan 8.360 nan 0.000 0.433 222 V N -0.298 119.572 119.914 -0.073 0.000 2.914 222 V HA 0.779 4.898 4.120 -0.000 0.000 0.314 222 V C -1.067 174.948 176.094 -0.131 0.000 1.084 222 V CA -1.014 61.235 62.300 -0.085 0.000 0.963 222 V CB 1.773 33.564 31.823 -0.054 0.000 1.025 222 V HN 0.560 nan 8.190 nan 0.000 0.432 223 K N 2.191 122.495 120.400 -0.160 0.000 2.507 223 K HA 0.530 4.850 4.320 -0.000 0.000 0.252 223 K C -0.897 175.636 176.600 -0.111 0.000 0.943 223 K CA -0.415 55.742 56.287 -0.217 0.000 0.808 223 K CB 1.839 34.022 32.500 -0.528 0.000 1.142 223 K HN 0.840 nan 8.250 nan 0.000 0.426 224 K N 2.878 123.233 120.400 -0.076 0.000 2.227 224 K HA 0.353 4.673 4.320 -0.000 0.000 0.280 224 K C -0.763 175.836 176.600 -0.001 0.000 1.041 224 K CA -0.876 55.386 56.287 -0.041 0.000 0.905 224 K CB 1.537 34.018 32.500 -0.031 0.000 1.068 224 K HN 0.288 nan 8.250 nan 0.000 0.470 225 V N 5.478 125.369 119.914 -0.038 0.000 2.394 225 V HA 0.288 4.408 4.120 -0.000 0.000 0.282 225 V C 0.075 176.245 176.094 0.127 0.000 1.031 225 V CA -0.818 61.485 62.300 0.006 0.000 0.881 225 V CB 0.910 32.630 31.823 -0.172 0.000 0.982 225 V HN 0.553 nan 8.190 nan 0.000 0.451 226 I N 4.048 124.772 120.570 0.257 0.000 2.664 226 I HA 0.331 4.501 4.170 -0.000 0.000 0.308 226 I C -0.214 176.211 176.117 0.514 0.000 0.984 226 I CA -0.613 60.909 61.300 0.369 0.000 1.213 226 I CB 0.687 38.822 38.000 0.226 0.000 1.379 226 I HN 0.592 nan 8.210 nan 0.000 0.501 227 Y N 3.133 123.632 120.300 0.331 0.000 2.425 227 Y HA 0.559 5.109 4.550 -0.000 0.000 0.331 227 Y C 0.530 176.463 175.900 0.055 0.000 1.157 227 Y CA 0.835 58.997 58.100 0.104 0.000 1.372 227 Y CB 0.396 38.803 38.460 -0.087 0.000 1.253 227 Y HN 0.729 nan 8.280 nan 0.000 0.536 228 G N 4.022 112.578 108.800 -0.406 0.000 2.534 228 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.142 228 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.142 228 G C -1.337 173.411 174.900 -0.253 0.000 1.178 228 G CA -0.375 44.609 45.100 -0.194 0.000 1.037 228 G HN 0.573 nan 8.290 nan 0.000 0.474 229 D N 0.725 121.064 120.400 -0.101 0.000 2.671 229 D HA 0.427 5.067 4.640 -0.000 0.000 0.228 229 D C -0.066 176.195 176.300 -0.066 0.000 1.102 229 D CA 0.307 54.256 54.000 -0.084 0.000 1.044 229 D CB 0.278 41.056 40.800 -0.037 0.000 1.113 229 D HN 0.571 nan 8.370 nan 0.000 0.480 230 V N 1.116 120.970 119.914 -0.101 0.000 2.823 230 V HA 0.683 4.803 4.120 -0.000 0.000 0.312 230 V C -1.052 175.009 176.094 -0.054 0.000 1.072 230 V CA -0.669 61.608 62.300 -0.038 0.000 0.937 230 V CB 2.123 33.989 31.823 0.071 0.000 1.013 230 V HN 0.237 nan 8.190 nan 0.000 0.430 231 S N 5.285 120.960 115.700 -0.042 0.000 2.521 231 S HA 0.752 5.222 4.470 -0.000 0.000 0.295 231 S C -1.272 173.293 174.600 -0.058 0.000 1.098 231 S CA -0.612 57.558 58.200 -0.051 0.000 0.999 231 S CB 1.416 64.580 63.200 -0.059 0.000 1.034 231 S HN 0.934 nan 8.310 nan 0.000 0.483 232 L N 4.678 125.866 121.223 -0.059 0.000 2.362 232 L HA 0.740 5.080 4.340 -0.000 0.000 0.275 232 L C -0.659 176.080 176.870 -0.219 0.000 0.998 232 L CA -0.610 54.157 54.840 -0.122 0.000 0.820 232 L CB 1.488 43.522 42.059 -0.042 0.000 1.270 232 L HN 0.809 nan 8.230 nan 0.000 0.415 233 R N 3.728 124.077 120.500 -0.251 0.000 2.575 233 R HA 0.465 4.805 4.340 -0.000 0.000 0.293 233 R C -1.687 174.479 176.300 -0.222 0.000 0.983 233 R CA -0.592 55.376 56.100 -0.220 0.000 0.887 233 R CB 1.282 31.528 30.300 -0.090 0.000 1.184 233 R HN 0.437 nan 8.270 nan 0.000 0.445 234 F N 4.782 124.765 119.950 0.055 0.000 2.467 234 F HA 0.258 4.785 4.527 -0.000 0.000 0.362 234 F C 0.521 176.312 175.800 -0.016 0.000 1.090 234 F CA -0.108 57.914 58.000 0.037 0.000 1.202 234 F CB 0.548 39.579 39.000 0.053 0.000 1.113 234 F HN 0.225 nan 8.300 nan 0.000 0.541 235 L N 0.000 121.323 121.223 0.167 0.000 2.949 235 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 235 L CA 0.000 54.885 54.840 0.075 0.000 0.813 235 L CB 0.000 42.091 42.059 0.053 0.000 0.961 235 L HN 0.000 nan 8.230 nan 0.000 0.502