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 3dsu_1_B DATA FIRST_RESID 5 DATA SEQUENCE QKDVTIKSDA PDTLLLEKHA DYIASYGSKK XXYEYCMSEY LRMSGVYWGL DATA SEQUENCE TVMDLMGQLH RMNKEEILVF IKSCQHECGG VSASIGHDPH LLYTLSAVQI DATA SEQUENCE LTLYDSIHVI NVDKVVAYVQ SLQKEDGSFA GDIWGEIDTR FSFCAVATLA DATA SEQUENCE LLGKLDAINV EKAIEFVLSC MNFDGGFGCR PGSESHAGQI YCCTGFLAIT DATA SEQUENCE SQLHQVNSDL LGWWLCERQL PSGGLNGRPE KLPDVCYSWW VLASLKIIGR DATA SEQUENCE LHWIDREKLR SFILACQDEE TGGFADRPGD MVDPFHTLFG IAGLSLLGEE DATA SEQUENCE QIKPVSPVFC MPEEVLQRVN VQPELVS 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 175.976 176.000 -0.040 0.000 1.003 5 Q CA 0.000 55.774 55.803 -0.049 0.000 1.022 5 Q CB 0.000 28.714 28.738 -0.040 0.000 1.108 6 K N 1.841 122.215 120.400 -0.044 0.000 2.430 6 K HA 0.134 4.428 4.320 -0.043 0.000 0.280 6 K C -0.977 175.601 176.600 -0.037 0.000 1.063 6 K CA 0.814 57.081 56.287 -0.033 0.000 1.071 6 K CB 0.286 32.765 32.500 -0.036 0.000 0.899 6 K HN 0.163 nan 8.250 nan 0.000 0.473 7 D N 1.081 121.471 120.400 -0.016 0.000 2.639 7 D HA 0.231 4.845 4.640 -0.043 0.000 0.271 7 D C -1.281 175.037 176.300 0.031 0.000 1.254 7 D CA -0.609 53.387 54.000 -0.008 0.000 0.810 7 D CB 1.540 42.327 40.800 -0.022 0.000 1.351 7 D HN 0.136 nan 8.370 nan 0.000 0.427 8 V N -1.114 118.843 119.914 0.072 0.000 2.863 8 V HA 0.841 4.935 4.120 -0.043 0.000 0.307 8 V C -0.164 175.983 176.094 0.089 0.000 1.061 8 V CA -0.211 62.150 62.300 0.103 0.000 1.024 8 V CB 1.504 33.440 31.823 0.188 0.000 1.049 8 V HN 0.529 nan 8.190 nan 0.000 0.471 9 T N 4.692 119.287 114.554 0.068 0.000 2.791 9 T HA 0.588 4.912 4.350 -0.043 0.000 0.288 9 T C -0.081 174.651 174.700 0.053 0.000 0.999 9 T CA -0.079 62.054 62.100 0.056 0.000 0.952 9 T CB 0.654 69.542 68.868 0.033 0.000 0.938 9 T HN 0.621 nan 8.240 nan 0.000 0.444 10 I N 4.369 124.977 120.570 0.064 0.000 2.588 10 I HA 0.175 4.319 4.170 -0.043 0.000 0.283 10 I C 1.134 177.261 176.117 0.016 0.000 1.119 10 I CA -0.560 60.762 61.300 0.036 0.000 1.419 10 I CB 0.601 38.630 38.000 0.049 0.000 1.394 10 I HN 0.472 nan 8.210 nan 0.000 0.562 11 K N 4.085 124.483 120.400 -0.002 0.000 2.202 11 K HA 0.270 4.564 4.320 -0.043 0.000 0.264 11 K C 0.398 176.994 176.600 -0.007 0.000 1.010 11 K CA -0.528 55.756 56.287 -0.005 0.000 0.940 11 K CB 0.909 33.401 32.500 -0.013 0.000 0.983 11 K HN 0.453 nan 8.250 nan 0.000 0.475 12 S N 0.933 116.630 115.700 -0.004 0.000 2.481 12 S HA -0.107 4.338 4.470 -0.043 0.000 0.231 12 S C 0.572 175.166 174.600 -0.009 0.000 0.996 12 S CA 1.346 59.544 58.200 -0.003 0.000 0.942 12 S CB -0.254 62.946 63.200 -0.000 0.000 0.768 12 S HN 0.800 nan 8.310 nan 0.000 0.520 13 D N 1.111 121.502 120.400 -0.015 0.000 2.388 13 D HA 0.343 4.957 4.640 -0.043 0.000 0.221 13 D C 0.336 176.617 176.300 -0.032 0.000 1.133 13 D CA -0.236 53.751 54.000 -0.021 0.000 0.831 13 D CB -0.338 40.450 40.800 -0.021 0.000 0.962 13 D HN 0.197 nan 8.370 nan 0.000 0.502 14 A N 1.724 124.523 122.820 -0.034 0.000 2.498 14 A HA 0.373 4.667 4.320 -0.043 0.000 0.239 14 A C -1.984 175.569 177.584 -0.051 0.000 1.068 14 A CA -0.951 51.055 52.037 -0.051 0.000 0.766 14 A CB -0.197 18.771 19.000 -0.053 0.000 1.003 14 A HN 0.129 nan 8.150 nan 0.000 0.497 15 P HA 0.073 nan 4.420 nan 0.000 0.264 15 P C -0.663 176.612 177.300 -0.043 0.000 1.183 15 P CA 0.369 63.429 63.100 -0.066 0.000 0.763 15 P CB 0.539 32.178 31.700 -0.101 0.000 0.807 16 D N -0.664 119.722 120.400 -0.025 0.000 2.563 16 D HA 0.119 4.734 4.640 -0.043 0.000 0.237 16 D C -0.136 176.168 176.300 0.006 0.000 1.282 16 D CA -0.253 53.745 54.000 -0.003 0.000 0.816 16 D CB -0.026 40.775 40.800 0.002 0.000 1.066 16 D HN 0.241 nan 8.370 nan 0.000 0.501 17 T N -0.022 114.531 114.554 -0.002 0.000 2.906 17 T HA 0.496 4.820 4.350 -0.043 0.000 0.295 17 T C -1.453 173.257 174.700 0.018 0.000 1.061 17 T CA -0.858 61.247 62.100 0.008 0.000 1.000 17 T CB 1.283 70.147 68.868 -0.006 0.000 1.103 17 T HN 0.041 nan 8.240 nan 0.000 0.486 18 L N 5.086 126.337 121.223 0.047 0.000 2.319 18 L HA 0.521 4.835 4.340 -0.043 0.000 0.280 18 L C -0.525 176.378 176.870 0.054 0.000 1.099 18 L CA 0.052 54.947 54.840 0.092 0.000 0.828 18 L CB 0.246 42.376 42.059 0.119 0.000 1.150 18 L HN 0.651 nan 8.230 nan 0.000 0.442 19 L N 6.495 127.734 121.223 0.028 0.000 2.956 19 L HA 0.146 4.461 4.340 -0.043 0.000 0.232 19 L C 0.957 177.717 176.870 -0.183 0.000 1.291 19 L CA -0.501 54.245 54.840 -0.158 0.000 1.122 19 L CB 0.328 42.173 42.059 -0.357 0.000 1.461 19 L HN 0.617 nan 8.230 nan 0.000 0.470 20 L N 0.529 121.781 121.223 0.049 0.000 2.012 20 L HA -0.201 4.113 4.340 -0.043 0.000 0.210 20 L C 2.388 179.283 176.870 0.042 0.000 1.073 20 L CA 1.751 56.670 54.840 0.133 0.000 0.748 20 L CB -0.329 41.797 42.059 0.110 0.000 0.891 20 L HN 0.400 nan 8.230 nan 0.000 0.431 21 E N -0.381 119.812 120.200 -0.012 0.000 2.070 21 E HA -0.224 4.100 4.350 -0.043 0.000 0.197 21 E C 2.243 178.816 176.600 -0.046 0.000 1.004 21 E CA 1.355 57.744 56.400 -0.018 0.000 0.805 21 E CB -0.122 29.564 29.700 -0.024 0.000 0.744 21 E HN 0.362 nan 8.360 nan 0.000 0.451 22 K N -0.554 119.760 120.400 -0.143 0.000 2.097 22 K HA -0.124 4.170 4.320 -0.043 0.000 0.205 22 K C 2.075 178.613 176.600 -0.104 0.000 1.050 22 K CA 1.180 57.362 56.287 -0.175 0.000 0.938 22 K CB -0.209 32.105 32.500 -0.310 0.000 0.718 22 K HN 0.319 nan 8.250 nan 0.000 0.442 23 H N 0.218 119.319 119.070 0.052 0.000 2.357 23 H HA -0.000 4.530 4.556 -0.043 0.000 0.301 23 H C 2.101 177.509 175.328 0.134 0.000 1.082 23 H CA 1.338 57.457 56.048 0.118 0.000 1.342 23 H CB -0.247 29.595 29.762 0.134 0.000 1.389 23 H HN 0.225 nan 8.280 nan 0.000 0.511 24 A N 1.190 124.113 122.820 0.172 0.000 1.898 24 A HA -0.154 4.140 4.320 -0.043 0.000 0.216 24 A C 2.050 179.671 177.584 0.063 0.000 1.181 24 A CA 1.745 53.834 52.037 0.086 0.000 0.620 24 A CB -0.237 18.787 19.000 0.041 0.000 0.819 24 A HN 0.235 nan 8.150 nan 0.000 0.442 25 D N -1.664 118.776 120.400 0.068 0.000 2.117 25 D HA -0.148 4.466 4.640 -0.043 0.000 0.197 25 D C 1.670 178.028 176.300 0.097 0.000 0.987 25 D CA 1.530 55.564 54.000 0.057 0.000 0.829 25 D CB -0.442 40.384 40.800 0.042 0.000 0.961 25 D HN 0.589 nan 8.370 nan 0.000 0.460 26 Y N 1.372 121.696 120.300 0.040 0.000 2.114 26 Y HA -0.195 4.329 4.550 -0.043 0.000 0.284 26 Y C 2.047 178.011 175.900 0.106 0.000 1.143 26 Y CA 1.301 59.448 58.100 0.077 0.000 1.135 26 Y CB -0.294 38.226 38.460 0.100 0.000 0.980 26 Y HN -0.122 nan 8.280 nan 0.000 0.499 27 I N 0.655 121.185 120.570 -0.067 0.000 2.252 27 I HA -0.253 3.891 4.170 -0.043 0.000 0.245 27 I C 2.699 178.756 176.117 -0.099 0.000 1.102 27 I CA 1.480 62.681 61.300 -0.165 0.000 1.385 27 I CB -2.021 35.950 38.000 -0.049 0.000 1.064 27 I HN 0.384 nan 8.210 nan 0.000 0.414 28 A N 0.954 123.741 122.820 -0.054 0.000 1.940 28 A HA -0.194 4.101 4.320 -0.043 0.000 0.219 28 A C 2.338 179.889 177.584 -0.055 0.000 1.176 28 A CA 2.279 54.286 52.037 -0.049 0.000 0.631 28 A CB -0.716 18.259 19.000 -0.042 0.000 0.814 28 A HN 0.562 nan 8.150 nan 0.000 0.446 29 S N -2.545 113.117 115.700 -0.064 0.000 2.556 29 S HA 0.161 4.605 4.470 -0.043 0.000 0.216 29 S C 0.343 174.865 174.600 -0.131 0.000 0.970 29 S CA -0.484 57.667 58.200 -0.081 0.000 0.912 29 S CB -0.590 62.579 63.200 -0.052 0.000 0.790 29 S HN 0.429 nan 8.310 nan 0.000 0.504 30 Y N 2.798 122.925 120.300 -0.288 0.000 2.620 30 Y HA 0.392 4.917 4.550 -0.042 0.000 0.330 30 Y C 1.405 177.137 175.900 -0.280 0.000 1.186 30 Y CA 1.078 58.980 58.100 -0.329 0.000 1.467 30 Y CB 0.020 38.236 38.460 -0.405 0.000 1.262 30 Y HN 0.389 nan 8.280 nan 0.000 0.550 31 G N 2.826 110.974 108.800 -1.086 0.000 2.162 31 G HA2 -0.357 3.577 3.960 -0.043 0.000 0.260 31 G HA3 -0.357 3.577 3.960 -0.043 0.000 0.260 31 G C 0.894 175.396 174.900 -0.663 0.000 0.976 31 G CA 0.911 45.287 45.100 -1.207 0.000 0.655 31 G HN 1.258 nan 8.290 nan 0.000 0.533 32 S N -0.916 114.535 115.700 -0.415 0.000 2.506 32 S HA 0.213 4.658 4.470 -0.043 0.000 0.219 32 S C 2.115 176.593 174.600 -0.202 0.000 1.031 32 S CA 0.968 59.020 58.200 -0.247 0.000 0.911 32 S CB 0.158 63.260 63.200 -0.164 0.000 0.812 32 S HN 0.257 nan 8.310 nan 0.000 0.497 33 K N 2.093 122.364 120.400 -0.216 0.000 2.032 33 K HA 0.049 4.343 4.320 -0.043 0.000 0.209 33 K C 0.673 177.200 176.600 -0.122 0.000 1.048 33 K CA 0.883 57.090 56.287 -0.133 0.000 0.927 33 K CB -0.850 31.591 32.500 -0.099 0.000 0.712 33 K HN 0.530 nan 8.250 nan 0.000 0.441 38 E N 1.872 122.003 120.200 -0.115 0.000 3.577 38 E HA -0.161 4.163 4.350 -0.043 0.000 0.247 38 E C 0.255 176.807 176.600 -0.080 0.000 1.411 38 E CA 0.809 57.111 56.400 -0.164 0.000 1.373 38 E CB -0.755 28.956 29.700 0.019 0.000 1.235 38 E HN 0.630 nan 8.360 nan 0.000 0.416 39 Y N -2.224 117.887 120.300 -0.315 0.000 2.462 39 Y HA 0.167 4.691 4.550 -0.043 0.000 0.293 39 Y C 0.865 176.710 175.900 -0.091 0.000 1.195 39 Y CA -0.358 57.647 58.100 -0.158 0.000 1.276 39 Y CB -0.353 37.980 38.460 -0.211 0.000 1.082 39 Y HN 0.189 nan 8.280 nan 0.000 0.514 40 C N -1.249 117.934 119.300 -0.195 0.000 3.071 40 C HA 0.132 4.567 4.460 -0.043 0.000 0.408 40 C C 1.784 176.702 174.990 -0.120 0.000 1.708 40 C CA 0.895 59.781 59.018 -0.221 0.000 2.195 40 C CB -0.415 27.181 27.740 -0.240 0.000 2.436 40 C HN 0.609 nan 8.230 nan 0.000 0.572 41 M N 1.431 121.018 119.600 -0.021 0.000 3.374 41 M HA -0.272 4.182 4.480 -0.043 0.000 0.186 41 M C 1.290 177.660 176.300 0.115 0.000 0.608 41 M CA 2.839 58.167 55.300 0.047 0.000 0.689 41 M CB -2.800 29.819 32.600 0.031 0.000 1.594 41 M HN 0.612 nan 8.290 nan 0.000 0.280 42 S N -0.383 115.276 115.700 -0.068 0.000 2.568 42 S HA 0.262 4.706 4.470 -0.043 0.000 0.232 42 S C 1.150 175.468 174.600 -0.469 0.000 0.975 42 S CA 0.513 58.554 58.200 -0.265 0.000 0.949 42 S CB 0.450 63.547 63.200 -0.171 0.000 0.829 42 S HN 0.595 nan 8.310 nan 0.000 0.479 43 E N 1.512 121.533 120.200 -0.299 0.000 2.209 43 E HA -0.240 4.085 4.350 -0.043 0.000 0.196 43 E C 1.500 177.905 176.600 -0.324 0.000 0.993 43 E CA 1.554 57.767 56.400 -0.312 0.000 0.819 43 E CB -0.388 29.216 29.700 -0.160 0.000 0.745 43 E HN 0.959 nan 8.360 nan 0.000 0.477 44 Y N -0.035 120.238 120.300 -0.045 0.000 2.556 44 Y HA -0.065 4.459 4.550 -0.043 0.000 0.290 44 Y C 1.280 177.053 175.900 -0.211 0.000 1.149 44 Y CA 0.559 58.655 58.100 -0.006 0.000 1.329 44 Y CB -0.274 38.254 38.460 0.113 0.000 0.975 44 Y HN 0.085 nan 8.280 nan 0.000 0.561 45 L N -2.007 118.740 121.223 -0.793 0.000 3.122 45 L HA 0.570 4.884 4.340 -0.043 0.000 0.274 45 L C 1.547 178.152 176.870 -0.442 0.000 1.222 45 L CA -0.492 54.033 54.840 -0.526 0.000 1.028 45 L CB -0.183 41.686 42.059 -0.316 0.000 1.386 45 L HN -0.107 nan 8.230 nan 0.000 0.578 46 R N 0.990 121.231 120.500 -0.431 0.000 2.096 46 R HA -0.182 4.133 4.340 -0.043 0.000 0.240 46 R C 1.977 178.187 176.300 -0.150 0.000 1.139 46 R CA 2.533 58.470 56.100 -0.273 0.000 0.952 46 R CB -0.532 29.636 30.300 -0.219 0.000 0.854 46 R HN 0.505 nan 8.270 nan 0.000 0.436 47 M N -0.242 119.307 119.600 -0.086 0.000 2.108 47 M HA -0.107 4.347 4.480 -0.043 0.000 0.261 47 M C 1.994 178.266 176.300 -0.046 0.000 1.066 47 M CA 1.971 57.308 55.300 0.061 0.000 1.107 47 M CB -0.323 32.307 32.600 0.050 0.000 1.356 47 M HN 0.155 nan 8.290 nan 0.000 0.406 48 S N -0.136 115.471 115.700 -0.154 0.000 2.383 48 S HA 0.006 4.450 4.470 -0.043 0.000 0.227 48 S C 1.929 175.777 174.600 -1.252 0.000 1.026 48 S CA 1.074 58.978 58.200 -0.492 0.000 0.981 48 S CB -1.004 62.002 63.200 -0.324 0.000 0.818 48 S HN 0.747 nan 8.310 nan 0.000 0.472 49 G N 1.479 109.716 108.800 -0.939 0.000 2.440 49 G HA2 -0.179 3.755 3.960 -0.043 0.000 0.218 49 G HA3 -0.179 3.755 3.960 -0.043 0.000 0.218 49 G C 1.454 176.213 174.900 -0.235 0.000 1.154 49 G CA 1.107 45.903 45.100 -0.506 0.000 0.767 49 G HN 0.418 nan 8.290 nan 0.000 0.552 50 V N 0.200 120.018 119.914 -0.161 0.000 2.295 50 V HA -0.231 3.863 4.120 -0.043 0.000 0.246 50 V C 2.323 178.375 176.094 -0.071 0.000 1.049 50 V CA 1.928 64.195 62.300 -0.055 0.000 1.024 50 V CB -0.814 31.028 31.823 0.032 0.000 0.648 50 V HN 0.532 nan 8.190 nan 0.000 0.447 51 Y N 0.029 120.203 120.300 -0.209 0.000 2.114 51 Y HA -0.263 4.261 4.550 -0.044 0.000 0.282 51 Y C 2.252 178.076 175.900 -0.128 0.000 1.165 51 Y CA 1.733 59.723 58.100 -0.183 0.000 1.148 51 Y CB -0.490 37.860 38.460 -0.183 0.000 0.972 51 Y HN 0.268 nan 8.280 nan 0.000 0.504 52 W N 0.579 121.578 121.300 -0.501 0.000 2.358 52 W HA -0.036 4.599 4.660 -0.042 0.000 0.303 52 W C 2.747 178.951 176.519 -0.525 0.000 1.208 52 W CA 1.276 58.213 57.345 -0.680 0.000 1.274 52 W CB -1.540 27.657 29.460 -0.438 0.000 1.138 52 W HN 0.272 nan 8.180 nan 0.000 0.515 53 G N 0.324 109.048 108.800 -0.126 0.000 2.404 53 G HA2 -0.189 3.745 3.960 -0.043 0.000 0.215 53 G HA3 -0.189 3.745 3.960 -0.043 0.000 0.215 53 G C 1.505 176.308 174.900 -0.163 0.000 1.174 53 G CA 0.790 45.809 45.100 -0.135 0.000 0.780 53 G HN 0.033 nan 8.290 nan 0.000 0.537 54 L N 1.037 122.157 121.223 -0.172 0.000 2.056 54 L HA 0.004 4.318 4.340 -0.043 0.000 0.207 54 L C 3.157 179.893 176.870 -0.222 0.000 1.078 54 L CA 1.902 56.634 54.840 -0.179 0.000 0.749 54 L CB -1.146 40.799 42.059 -0.191 0.000 0.901 54 L HN 0.171 nan 8.230 nan 0.000 0.433 55 T N -1.507 112.864 114.554 -0.305 0.000 2.746 55 T HA -0.177 4.147 4.350 -0.043 0.000 0.267 55 T C 2.013 176.545 174.700 -0.279 0.000 1.039 55 T CA 1.498 63.412 62.100 -0.309 0.000 1.142 55 T CB -0.427 68.137 68.868 -0.506 0.000 0.866 55 T HN 0.151 nan 8.240 nan 0.000 0.444 56 V N 1.504 121.230 119.914 -0.313 0.000 2.427 56 V HA -0.123 3.972 4.120 -0.043 0.000 0.248 56 V C 2.292 178.290 176.094 -0.160 0.000 1.051 56 V CA 1.394 63.535 62.300 -0.266 0.000 1.048 56 V CB -0.460 31.188 31.823 -0.293 0.000 0.666 56 V HN 0.394 nan 8.190 nan 0.000 0.456 57 M N -0.546 118.971 119.600 -0.139 0.000 2.117 57 M HA -0.128 4.326 4.480 -0.043 0.000 0.262 57 M C 2.035 178.286 176.300 -0.081 0.000 1.065 57 M CA 1.983 57.226 55.300 -0.095 0.000 1.114 57 M CB -1.436 31.105 32.600 -0.099 0.000 1.361 57 M HN 0.402 nan 8.290 nan 0.000 0.408 58 D N 0.545 120.886 120.400 -0.099 0.000 2.144 58 D HA -0.079 4.535 4.640 -0.043 0.000 0.199 58 D C 2.157 178.426 176.300 -0.051 0.000 0.984 58 D CA 0.923 54.883 54.000 -0.067 0.000 0.834 58 D CB -0.072 40.675 40.800 -0.088 0.000 0.955 58 D HN 0.288 nan 8.370 nan 0.000 0.465 59 L N -0.420 120.754 121.223 -0.081 0.000 2.191 59 L HA -0.096 4.218 4.340 -0.043 0.000 0.212 59 L C 2.244 179.093 176.870 -0.034 0.000 1.103 59 L CA 0.745 55.546 54.840 -0.066 0.000 0.769 59 L CB -0.256 41.735 42.059 -0.113 0.000 0.908 59 L HN 0.125 nan 8.230 nan 0.000 0.438 60 M N -1.156 118.426 119.600 -0.030 0.000 2.495 60 M HA 0.179 4.634 4.480 -0.043 0.000 0.237 60 M C 1.264 177.578 176.300 0.023 0.000 1.131 60 M CA 0.631 55.933 55.300 0.004 0.000 1.032 60 M CB 0.477 33.085 32.600 0.014 0.000 1.513 60 M HN 0.367 nan 8.290 nan 0.000 0.488 61 G N 0.844 109.658 108.800 0.023 0.000 2.136 61 G HA2 -0.204 3.730 3.960 -0.043 0.000 0.242 61 G HA3 -0.204 3.730 3.960 -0.043 0.000 0.242 61 G C 0.372 175.337 174.900 0.107 0.000 0.989 61 G CA 0.016 45.154 45.100 0.062 0.000 0.682 61 G HN 0.471 nan 8.290 nan 0.000 0.522 62 Q N -0.806 119.006 119.800 0.020 0.000 2.155 62 Q HA 0.339 4.653 4.340 -0.043 0.000 0.220 62 Q C 2.099 177.953 176.000 -0.244 0.000 0.819 62 Q CA -0.218 55.506 55.803 -0.132 0.000 1.032 62 Q CB 0.326 28.992 28.738 -0.120 0.000 1.151 62 Q HN 0.515 nan 8.270 nan 0.000 0.487 63 L N 2.167 123.354 121.223 -0.059 0.000 2.079 63 L HA -0.203 4.111 4.340 -0.043 0.000 0.210 63 L C 2.401 179.272 176.870 0.001 0.000 1.081 63 L CA 2.093 56.916 54.840 -0.027 0.000 0.752 63 L CB -0.552 41.522 42.059 0.025 0.000 0.896 63 L HN 0.420 nan 8.230 nan 0.000 0.433 64 H N -0.786 118.322 119.070 0.063 0.000 2.489 64 H HA -0.153 4.377 4.556 -0.043 0.000 0.295 64 H C 1.775 177.133 175.328 0.051 0.000 1.082 64 H CA 1.381 57.468 56.048 0.065 0.000 1.295 64 H CB -0.551 29.238 29.762 0.044 0.000 1.380 64 H HN 0.425 nan 8.280 nan 0.000 0.548 65 R N -0.149 120.115 120.500 -0.394 0.000 2.307 65 R HA 0.108 4.422 4.340 -0.043 0.000 0.199 65 R C 0.434 176.690 176.300 -0.074 0.000 1.000 65 R CA 0.043 56.018 56.100 -0.208 0.000 1.023 65 R CB 0.225 30.353 30.300 -0.287 0.000 0.908 65 R HN 0.209 nan 8.270 nan 0.000 0.473 66 M N 0.287 119.870 119.600 -0.029 0.000 2.371 66 M HA 0.156 4.610 4.480 -0.043 0.000 0.301 66 M C -0.114 176.223 176.300 0.062 0.000 1.173 66 M CA -0.772 54.544 55.300 0.027 0.000 1.020 66 M CB 0.501 33.135 32.600 0.057 0.000 1.490 66 M HN -0.218 nan 8.290 nan 0.000 0.485 67 N N 1.410 120.143 118.700 0.055 0.000 2.918 67 N HA 0.141 4.855 4.740 -0.043 0.000 0.247 67 N C 0.738 176.249 175.510 0.002 0.000 1.117 67 N CA -0.024 53.039 53.050 0.022 0.000 1.005 67 N CB 0.602 39.090 38.487 0.001 0.000 1.297 67 N HN 0.545 nan 8.380 nan 0.000 0.513 68 K N 1.487 121.839 120.400 -0.080 0.000 2.009 68 K HA -0.197 4.097 4.320 -0.043 0.000 0.210 68 K C 1.431 177.860 176.600 -0.285 0.000 1.049 68 K CA 1.466 57.507 56.287 -0.411 0.000 0.929 68 K CB 0.173 32.269 32.500 -0.673 0.000 0.714 68 K HN 0.449 nan 8.250 nan 0.000 0.440 69 E N 0.379 120.480 120.200 -0.164 0.000 2.110 69 E HA -0.241 4.083 4.350 -0.043 0.000 0.193 69 E C 1.966 178.538 176.600 -0.046 0.000 0.988 69 E CA 1.389 57.728 56.400 -0.102 0.000 0.804 69 E CB 0.039 29.701 29.700 -0.063 0.000 0.745 69 E HN 0.404 nan 8.360 nan 0.000 0.458 70 E N 0.134 120.319 120.200 -0.025 0.000 2.085 70 E HA -0.204 4.120 4.350 -0.043 0.000 0.194 70 E C 2.047 178.683 176.600 0.060 0.000 0.994 70 E CA 1.295 57.702 56.400 0.010 0.000 0.801 70 E CB -0.051 29.646 29.700 -0.004 0.000 0.743 70 E HN 0.334 nan 8.360 nan 0.000 0.453 71 I N 0.694 121.302 120.570 0.064 0.000 2.315 71 I HA -0.259 3.885 4.170 -0.043 0.000 0.248 71 I C 2.218 178.441 176.117 0.176 0.000 1.117 71 I CA 0.660 62.060 61.300 0.167 0.000 1.404 71 I CB -0.070 38.063 38.000 0.222 0.000 1.071 71 I HN 0.187 nan 8.210 nan 0.000 0.419 72 L N -0.320 120.939 121.223 0.059 0.000 2.046 72 L HA -0.187 4.127 4.340 -0.043 0.000 0.208 72 L C 2.566 179.458 176.870 0.036 0.000 1.077 72 L CA 0.972 55.827 54.840 0.026 0.000 0.747 72 L CB -0.670 41.359 42.059 -0.049 0.000 0.896 72 L HN 0.095 nan 8.230 nan 0.000 0.432 73 V N -0.382 119.562 119.914 0.050 0.000 2.343 73 V HA -0.301 3.793 4.120 -0.043 0.000 0.247 73 V C 2.270 178.416 176.094 0.087 0.000 1.051 73 V CA 1.785 64.116 62.300 0.051 0.000 1.036 73 V CB -0.639 31.213 31.823 0.048 0.000 0.654 73 V HN 0.330 nan 8.190 nan 0.000 0.451 74 F N 0.824 120.766 119.950 -0.015 0.000 2.069 74 F HA -0.202 4.299 4.527 -0.043 0.000 0.298 74 F C 2.124 177.913 175.800 -0.018 0.000 1.113 74 F CA 1.649 59.639 58.000 -0.016 0.000 1.214 74 F CB -0.401 38.594 39.000 -0.009 0.000 0.978 74 F HN 0.057 nan 8.300 nan 0.000 0.474 75 I N 0.362 120.859 120.570 -0.122 0.000 2.127 75 I HA -0.362 3.782 4.170 -0.043 0.000 0.241 75 I C 2.606 178.608 176.117 -0.192 0.000 1.075 75 I CA 1.910 63.081 61.300 -0.215 0.000 1.334 75 I CB -0.643 37.332 38.000 -0.040 0.000 1.040 75 I HN 0.139 nan 8.210 nan 0.000 0.405 76 K N 0.922 121.258 120.400 -0.107 0.000 2.063 76 K HA -0.223 4.071 4.320 -0.043 0.000 0.208 76 K C 2.216 178.741 176.600 -0.125 0.000 1.048 76 K CA 2.004 58.236 56.287 -0.091 0.000 0.928 76 K CB -0.095 32.375 32.500 -0.049 0.000 0.713 76 K HN 0.411 nan 8.250 nan 0.000 0.442 77 S N -0.694 114.920 115.700 -0.144 0.000 2.481 77 S HA -0.091 4.353 4.470 -0.043 0.000 0.231 77 S C 1.857 176.317 174.600 -0.233 0.000 0.996 77 S CA 0.868 58.975 58.200 -0.155 0.000 0.942 77 S CB -0.349 62.795 63.200 -0.092 0.000 0.768 77 S HN 0.393 nan 8.310 nan 0.000 0.520 78 C N 1.083 120.204 119.300 -0.298 0.000 2.696 78 C HA 0.343 4.777 4.460 -0.043 0.000 0.264 78 C C 1.110 176.034 174.990 -0.111 0.000 1.288 78 C CA -0.607 58.254 59.018 -0.262 0.000 1.717 78 C CB -1.443 26.041 27.740 -0.426 0.000 1.893 78 C HN 0.683 nan 8.230 nan 0.000 0.577 79 Q N 1.427 121.145 119.800 -0.137 0.000 2.295 79 Q HA 0.143 4.457 4.340 -0.043 0.000 0.259 79 Q C -0.170 175.762 176.000 -0.113 0.000 0.976 79 Q CA 0.213 55.971 55.803 -0.075 0.000 0.923 79 Q CB 0.420 29.108 28.738 -0.083 0.000 1.185 79 Q HN 0.633 nan 8.270 nan 0.000 0.410 80 H N 2.286 121.274 119.070 -0.136 0.000 2.509 80 H HA 0.082 4.612 4.556 -0.043 0.000 0.359 80 H C 1.114 176.389 175.328 -0.089 0.000 1.253 80 H CA 0.391 56.377 56.048 -0.103 0.000 1.373 80 H CB 1.187 30.886 29.762 -0.105 0.000 1.555 80 H HN 0.934 nan 8.280 nan 0.000 0.586 81 E N 0.356 120.582 120.200 0.044 0.000 2.160 81 E HA -0.145 4.179 4.350 -0.043 0.000 0.195 81 E C 1.908 178.521 176.600 0.021 0.000 0.991 81 E CA 1.578 57.988 56.400 0.016 0.000 0.810 81 E CB -0.995 28.716 29.700 0.019 0.000 0.742 81 E HN 0.580 nan 8.360 nan 0.000 0.466 82 C N -1.053 118.267 119.300 0.032 0.000 2.539 82 C HA 0.517 4.951 4.460 -0.043 0.000 0.271 82 C C 2.326 177.332 174.990 0.027 0.000 1.412 82 C CA 0.402 59.446 59.018 0.044 0.000 1.729 82 C CB -0.780 27.011 27.740 0.084 0.000 1.739 82 C HN 0.992 nan 8.230 nan 0.000 0.570 83 G N -0.134 108.634 108.800 -0.053 0.000 2.232 83 G HA2 -0.097 3.837 3.960 -0.043 0.000 0.226 83 G HA3 -0.097 3.837 3.960 -0.043 0.000 0.226 83 G C 0.423 175.167 174.900 -0.260 0.000 0.996 83 G CA -0.024 45.032 45.100 -0.074 0.000 0.626 83 G HN 0.785 nan 8.290 nan 0.000 0.509 84 G N -0.474 107.890 108.800 -0.726 0.000 2.539 84 G HA2 0.592 4.526 3.960 -0.043 0.000 0.258 84 G HA3 0.592 4.526 3.960 -0.043 0.000 0.258 84 G C -0.140 174.501 174.900 -0.433 0.000 1.202 84 G CA 0.375 44.764 45.100 -1.186 0.000 0.851 84 G HN 1.020 nan 8.290 nan 0.000 0.556 85 V N 0.856 120.616 119.914 -0.256 0.000 2.513 85 V HA 0.509 4.603 4.120 -0.043 0.000 0.299 85 V C 0.562 176.680 176.094 0.038 0.000 1.035 85 V CA -0.679 61.591 62.300 -0.050 0.000 0.889 85 V CB 1.386 33.190 31.823 -0.032 0.000 0.988 85 V HN 1.033 nan 8.190 nan 0.000 0.440 86 S N 3.400 119.144 115.700 0.074 0.000 2.693 86 S HA 0.634 5.079 4.470 -0.043 0.000 0.276 86 S C 1.199 175.757 174.600 -0.069 0.000 1.192 86 S CA 0.029 58.273 58.200 0.074 0.000 0.994 86 S CB 1.715 65.000 63.200 0.142 0.000 1.012 86 S HN 1.052 nan 8.310 nan 0.000 0.550 87 A N 0.607 123.220 122.820 -0.346 0.000 2.015 87 A HA 0.319 4.613 4.320 -0.043 0.000 0.219 87 A C 1.216 178.579 177.584 -0.369 0.000 1.163 87 A CA 1.145 52.760 52.037 -0.703 0.000 0.646 87 A CB -0.603 17.651 19.000 -1.243 0.000 0.806 87 A HN 0.957 nan 8.150 nan 0.000 0.448 88 S N -2.614 112.877 115.700 -0.348 0.000 2.611 88 S HA 0.518 4.963 4.470 -0.043 0.000 0.268 88 S C -1.041 173.510 174.600 -0.081 0.000 1.156 88 S CA -0.791 57.292 58.200 -0.193 0.000 0.817 88 S CB 0.455 63.390 63.200 -0.442 0.000 1.122 88 S HN 0.251 nan 8.310 nan 0.000 0.466 89 I N 2.660 123.263 120.570 0.055 0.000 2.683 89 I HA 0.337 4.481 4.170 -0.043 0.000 0.286 89 I C 1.631 177.862 176.117 0.190 0.000 1.175 89 I CA 1.592 62.939 61.300 0.077 0.000 1.429 89 I CB 0.340 38.394 38.000 0.088 0.000 1.371 89 I HN 1.076 nan 8.210 nan 0.000 0.569 90 G N 4.030 112.939 108.800 0.182 0.000 2.225 90 G HA2 -0.226 3.708 3.960 -0.043 0.000 0.254 90 G HA3 -0.226 3.708 3.960 -0.043 0.000 0.254 90 G C 0.364 175.417 174.900 0.255 0.000 0.988 90 G CA -0.293 44.930 45.100 0.204 0.000 0.625 90 G HN 0.702 nan 8.290 nan 0.000 0.527 91 H N 0.662 119.796 119.070 0.107 0.000 2.505 91 H HA 0.423 4.953 4.556 -0.043 0.000 0.358 91 H C -0.506 174.862 175.328 0.068 0.000 1.304 91 H CA -0.287 55.807 56.048 0.076 0.000 1.393 91 H CB 0.768 30.544 29.762 0.025 0.000 1.591 91 H HN 0.185 nan 8.280 nan 0.000 0.595 92 D N 1.742 122.222 120.400 0.134 0.000 2.193 92 D HA 0.183 4.797 4.640 -0.043 0.000 0.249 92 D C -2.116 174.139 176.300 -0.075 0.000 1.034 92 D CA -1.624 52.351 54.000 -0.041 0.000 0.902 92 D CB 1.003 41.859 40.800 0.093 0.000 1.182 92 D HN 0.256 nan 8.370 nan 0.000 0.436 93 P HA 0.139 nan 4.420 nan 0.000 0.271 93 P C -0.848 176.530 177.300 0.131 0.000 1.218 93 P CA 0.147 63.131 63.100 -0.194 0.000 0.780 93 P CB 0.746 32.168 31.700 -0.464 0.000 0.901 94 H N 0.505 119.636 119.070 0.102 0.000 3.064 94 H HA 0.203 4.733 4.556 -0.043 0.000 0.352 94 H C 0.505 175.877 175.328 0.073 0.000 1.260 94 H CA -0.745 55.376 56.048 0.121 0.000 1.160 94 H CB 0.824 30.652 29.762 0.110 0.000 1.879 94 H HN 0.034 nan 8.280 nan 0.000 0.544 95 L N 2.904 124.023 121.223 -0.173 0.000 2.079 95 L HA -0.106 4.208 4.340 -0.043 0.000 0.210 95 L C 1.910 178.804 176.870 0.040 0.000 1.081 95 L CA 1.464 56.276 54.840 -0.046 0.000 0.752 95 L CB -0.958 40.957 42.059 -0.240 0.000 0.896 95 L HN 0.765 nan 8.230 nan 0.000 0.433 96 L N -2.208 119.089 121.223 0.122 0.000 2.012 96 L HA -0.281 4.034 4.340 -0.043 0.000 0.210 96 L C 2.284 178.977 176.870 -0.296 0.000 1.073 96 L CA 1.399 56.142 54.840 -0.162 0.000 0.748 96 L CB -0.602 41.143 42.059 -0.522 0.000 0.891 96 L HN 0.256 nan 8.230 nan 0.000 0.431 97 Y N -1.330 119.063 120.300 0.155 0.000 2.490 97 Y HA -0.040 4.484 4.550 -0.043 0.000 0.285 97 Y C 2.701 178.610 175.900 0.015 0.000 1.117 97 Y CA 0.578 58.711 58.100 0.054 0.000 1.262 97 Y CB -1.252 37.229 38.460 0.034 0.000 1.043 97 Y HN 0.060 nan 8.280 nan 0.000 0.553 98 T N 0.939 115.556 114.554 0.105 0.000 2.708 98 T HA -0.172 4.152 4.350 -0.043 0.000 0.266 98 T C 2.005 176.714 174.700 0.015 0.000 1.037 98 T CA 1.418 63.547 62.100 0.048 0.000 1.146 98 T CB -0.594 68.318 68.868 0.074 0.000 0.865 98 T HN 0.205 nan 8.240 nan 0.000 0.435 99 L N 1.429 122.653 121.223 0.002 0.000 1.989 99 L HA -0.067 4.247 4.340 -0.043 0.000 0.211 99 L C 2.468 179.286 176.870 -0.087 0.000 1.071 99 L CA 1.832 56.650 54.840 -0.037 0.000 0.749 99 L CB -1.090 40.956 42.059 -0.022 0.000 0.890 99 L HN 0.101 nan 8.230 nan 0.000 0.431 100 S N -0.012 115.636 115.700 -0.085 0.000 2.370 100 S HA -0.201 4.243 4.470 -0.043 0.000 0.226 100 S C 2.098 176.657 174.600 -0.069 0.000 1.033 100 S CA 1.231 59.329 58.200 -0.169 0.000 1.011 100 S CB -0.765 62.421 63.200 -0.023 0.000 0.852 100 S HN 0.710 nan 8.310 nan 0.000 0.457 101 A N 1.043 123.861 122.820 -0.002 0.000 1.883 101 A HA -0.073 4.221 4.320 -0.043 0.000 0.217 101 A C 2.350 179.929 177.584 -0.008 0.000 1.186 101 A CA 1.679 53.720 52.037 0.007 0.000 0.624 101 A CB -0.927 18.069 19.000 -0.007 0.000 0.822 101 A HN 0.356 nan 8.150 nan 0.000 0.444 102 V N -0.113 119.784 119.914 -0.028 0.000 2.427 102 V HA -0.290 3.804 4.120 -0.043 0.000 0.248 102 V C 2.617 178.687 176.094 -0.039 0.000 1.051 102 V CA 2.150 64.431 62.300 -0.032 0.000 1.048 102 V CB -0.866 30.937 31.823 -0.033 0.000 0.666 102 V HN 0.636 nan 8.190 nan 0.000 0.456 103 Q N -0.431 119.330 119.800 -0.066 0.000 2.050 103 Q HA -0.172 4.142 4.340 -0.043 0.000 0.202 103 Q C 2.276 178.284 176.000 0.014 0.000 0.980 103 Q CA 1.859 57.631 55.803 -0.052 0.000 0.840 103 Q CB -0.247 28.365 28.738 -0.211 0.000 0.898 103 Q HN 0.571 nan 8.270 nan 0.000 0.424 104 I N 0.644 121.235 120.570 0.036 0.000 2.127 104 I HA -0.316 3.829 4.170 -0.043 0.000 0.241 104 I C 2.157 178.286 176.117 0.021 0.000 1.075 104 I CA 1.212 62.532 61.300 0.032 0.000 1.334 104 I CB -0.276 37.779 38.000 0.092 0.000 1.040 104 I HN 0.205 nan 8.210 nan 0.000 0.405 105 L N -0.142 121.109 121.223 0.048 0.000 2.131 105 L HA -0.190 4.124 4.340 -0.043 0.000 0.210 105 L C 2.557 179.442 176.870 0.025 0.000 1.092 105 L CA 1.320 56.191 54.840 0.052 0.000 0.759 105 L CB -0.967 41.087 42.059 -0.008 0.000 0.903 105 L HN 0.294 nan 8.230 nan 0.000 0.435 106 T N 0.251 114.800 114.554 -0.009 0.000 2.737 106 T HA -0.118 4.206 4.350 -0.043 0.000 0.265 106 T C 2.008 176.696 174.700 -0.020 0.000 1.038 106 T CA 1.033 63.118 62.100 -0.025 0.000 1.144 106 T CB -0.209 68.623 68.868 -0.061 0.000 0.866 106 T HN 0.190 nan 8.240 nan 0.000 0.434 107 L N -0.366 120.827 121.223 -0.052 0.000 2.043 107 L HA -0.137 4.177 4.340 -0.043 0.000 0.212 107 L C 1.961 178.789 176.870 -0.071 0.000 1.075 107 L CA 1.458 56.229 54.840 -0.115 0.000 0.752 107 L CB -0.473 41.433 42.059 -0.255 0.000 0.891 107 L HN 0.300 nan 8.230 nan 0.000 0.432 108 Y N -0.886 119.418 120.300 0.007 0.000 2.461 108 Y HA 0.034 4.558 4.550 -0.042 0.000 0.277 108 Y C 0.611 176.510 175.900 -0.002 0.000 1.182 108 Y CA -0.789 57.313 58.100 0.004 0.000 1.276 108 Y CB -0.656 37.803 38.460 -0.002 0.000 1.087 108 Y HN 0.157 nan 8.280 nan 0.000 0.519 109 D N 0.285 120.762 120.400 0.128 0.000 2.704 109 D HA -0.207 4.408 4.640 -0.043 0.000 0.232 109 D C -0.268 176.072 176.300 0.067 0.000 1.183 109 D CA 0.984 55.034 54.000 0.083 0.000 0.647 109 D CB -0.971 39.882 40.800 0.089 0.000 1.013 109 D HN 0.175 nan 8.370 nan 0.000 0.415 110 S N 0.279 115.959 115.700 -0.034 0.000 2.835 110 S HA 0.199 4.643 4.470 -0.043 0.000 0.248 110 S C 1.600 175.911 174.600 -0.481 0.000 1.070 110 S CA -0.696 57.303 58.200 -0.334 0.000 1.090 110 S CB 0.345 63.432 63.200 -0.189 0.000 0.978 110 S HN 0.285 nan 8.310 nan 0.000 0.510 111 I N 3.009 123.430 120.570 -0.249 0.000 2.335 111 I HA -0.180 3.964 4.170 -0.043 0.000 0.251 111 I C 2.569 178.597 176.117 -0.147 0.000 1.129 111 I CA 1.590 62.807 61.300 -0.138 0.000 1.402 111 I CB -0.918 37.061 38.000 -0.035 0.000 1.069 111 I HN 0.617 nan 8.210 nan 0.000 0.424 112 H N -0.418 118.657 119.070 0.008 0.000 2.543 112 H HA -0.028 4.502 4.556 -0.043 0.000 0.286 112 H C 2.112 177.440 175.328 -0.001 0.000 1.037 112 H CA 0.869 56.918 56.048 0.002 0.000 1.250 112 H CB -0.952 28.811 29.762 0.001 0.000 1.373 112 H HN 0.166 nan 8.280 nan 0.000 0.580 113 V N 2.357 122.142 119.914 -0.215 0.000 2.469 113 V HA -0.160 3.935 4.120 -0.043 0.000 0.251 113 V C 1.808 177.882 176.094 -0.033 0.000 1.064 113 V CA 1.729 63.980 62.300 -0.082 0.000 1.066 113 V CB -0.448 31.291 31.823 -0.139 0.000 0.667 113 V HN 0.469 nan 8.190 nan 0.000 0.461 114 I N -2.692 117.854 120.570 -0.041 0.000 2.947 114 I HA 0.416 4.561 4.170 -0.043 0.000 0.314 114 I C 0.067 176.179 176.117 -0.007 0.000 1.028 114 I CA -0.826 60.457 61.300 -0.028 0.000 1.077 114 I CB 1.346 39.322 38.000 -0.041 0.000 1.274 114 I HN -0.086 nan 8.210 nan 0.000 0.485 115 N N 1.707 120.401 118.700 -0.009 0.000 2.448 115 N HA 0.213 4.927 4.740 -0.043 0.000 0.250 115 N C 0.687 176.199 175.510 0.004 0.000 1.136 115 N CA -0.319 52.732 53.050 0.002 0.000 0.953 115 N CB 0.994 39.480 38.487 -0.002 0.000 1.251 115 N HN 0.551 nan 8.380 nan 0.000 0.502 116 V N 3.040 122.961 119.914 0.011 0.000 2.358 116 V HA -0.207 3.887 4.120 -0.043 0.000 0.246 116 V C 1.490 177.594 176.094 0.018 0.000 1.047 116 V CA 1.491 63.798 62.300 0.012 0.000 1.035 116 V CB -0.384 31.448 31.823 0.015 0.000 0.658 116 V HN 0.697 nan 8.190 nan 0.000 0.452 117 D N 0.185 120.596 120.400 0.018 0.000 2.133 117 D HA -0.184 4.431 4.640 -0.043 0.000 0.195 117 D C 2.247 178.564 176.300 0.028 0.000 0.997 117 D CA 1.368 55.380 54.000 0.021 0.000 0.840 117 D CB -0.190 40.620 40.800 0.017 0.000 0.947 117 D HN 0.436 nan 8.370 nan 0.000 0.452 118 K N 0.180 120.596 120.400 0.027 0.000 2.103 118 K HA -0.018 4.277 4.320 -0.043 0.000 0.204 118 K C 2.203 178.841 176.600 0.063 0.000 1.052 118 K CA 0.305 56.615 56.287 0.037 0.000 0.945 118 K CB 0.037 32.549 32.500 0.019 0.000 0.722 118 K HN 0.013 nan 8.250 nan 0.000 0.443 119 V N 1.310 121.252 119.914 0.046 0.000 2.287 119 V HA -0.239 3.855 4.120 -0.043 0.000 0.248 119 V C 2.316 178.474 176.094 0.105 0.000 1.053 119 V CA 1.547 63.891 62.300 0.073 0.000 1.027 119 V CB -0.381 31.462 31.823 0.034 0.000 0.646 119 V HN 0.066 nan 8.190 nan 0.000 0.447 120 V N 0.263 120.214 119.914 0.063 0.000 2.343 120 V HA -0.269 3.825 4.120 -0.043 0.000 0.247 120 V C 2.688 178.819 176.094 0.063 0.000 1.051 120 V CA 2.098 64.429 62.300 0.051 0.000 1.036 120 V CB -1.122 30.720 31.823 0.032 0.000 0.654 120 V HN 0.572 nan 8.190 nan 0.000 0.451 121 A N -1.129 121.732 122.820 0.069 0.000 1.930 121 A HA -0.247 4.047 4.320 -0.043 0.000 0.217 121 A C 2.150 179.784 177.584 0.084 0.000 1.175 121 A CA 1.922 53.996 52.037 0.062 0.000 0.627 121 A CB -0.718 18.314 19.000 0.055 0.000 0.815 121 A HN 0.633 nan 8.150 nan 0.000 0.443 122 Y N 0.764 121.060 120.300 -0.008 0.000 2.145 122 Y HA -0.190 4.334 4.550 -0.043 0.000 0.286 122 Y C 2.356 178.252 175.900 -0.007 0.000 1.145 122 Y CA 1.978 60.066 58.100 -0.019 0.000 1.148 122 Y CB -0.461 37.984 38.460 -0.025 0.000 0.981 122 Y HN 0.065 nan 8.280 nan 0.000 0.507 123 V N 0.721 120.631 119.914 -0.007 0.000 2.295 123 V HA -0.370 3.724 4.120 -0.043 0.000 0.246 123 V C 2.413 178.529 176.094 0.036 0.000 1.049 123 V CA 2.339 64.602 62.300 -0.061 0.000 1.024 123 V CB -0.947 30.868 31.823 -0.012 0.000 0.648 123 V HN 0.465 nan 8.190 nan 0.000 0.447 124 Q N 0.396 120.225 119.800 0.048 0.000 2.152 124 Q HA -0.260 4.055 4.340 -0.043 0.000 0.206 124 Q C 2.373 178.359 176.000 -0.023 0.000 0.985 124 Q CA 2.287 58.122 55.803 0.054 0.000 0.863 124 Q CB -0.216 28.538 28.738 0.027 0.000 0.904 124 Q HN 0.801 nan 8.270 nan 0.000 0.422 125 S N -0.659 114.991 115.700 -0.083 0.000 2.474 125 S HA -0.057 4.388 4.470 -0.043 0.000 0.235 125 S C 1.624 176.110 174.600 -0.190 0.000 0.997 125 S CA 0.607 58.727 58.200 -0.133 0.000 0.949 125 S CB -0.127 62.993 63.200 -0.134 0.000 0.766 125 S HN 0.444 nan 8.310 nan 0.000 0.517 126 L N 0.409 121.514 121.223 -0.197 0.000 2.567 126 L HA 0.289 4.603 4.340 -0.043 0.000 0.225 126 L C 1.324 178.062 176.870 -0.220 0.000 1.119 126 L CA -0.037 54.687 54.840 -0.195 0.000 0.871 126 L CB -0.179 41.749 42.059 -0.217 0.000 1.036 126 L HN 0.389 nan 8.230 nan 0.000 0.459 127 Q N 1.361 120.936 119.800 -0.376 0.000 2.314 127 Q HA 0.135 4.450 4.340 -0.043 0.000 0.258 127 Q C -0.420 175.291 176.000 -0.481 0.000 0.954 127 Q CA -0.089 55.214 55.803 -0.835 0.000 0.890 127 Q CB 0.915 29.136 28.738 -0.863 0.000 1.210 127 Q HN -0.016 nan 8.270 nan 0.000 0.410 128 K N 2.485 122.589 120.400 -0.492 0.000 2.210 128 K HA 0.168 4.462 4.320 -0.043 0.000 0.236 128 K C 0.589 177.031 176.600 -0.263 0.000 1.016 128 K CA -0.416 55.680 56.287 -0.318 0.000 0.913 128 K CB 0.556 32.876 32.500 -0.301 0.000 1.141 128 K HN 0.663 nan 8.250 nan 0.000 0.462 129 E N 0.940 121.033 120.200 -0.178 0.000 2.153 129 E HA -0.194 4.131 4.350 -0.043 0.000 0.194 129 E C 0.725 177.260 176.600 -0.108 0.000 0.988 129 E CA 1.475 57.801 56.400 -0.124 0.000 0.811 129 E CB 0.097 29.747 29.700 -0.084 0.000 0.746 129 E HN 0.524 nan 8.360 nan 0.000 0.466 130 D N -0.947 119.378 120.400 -0.124 0.000 2.349 130 D HA -0.008 4.606 4.640 -0.043 0.000 0.224 130 D C 1.289 177.543 176.300 -0.076 0.000 1.029 130 D CA 0.866 54.829 54.000 -0.062 0.000 0.879 130 D CB 0.348 41.143 40.800 -0.008 0.000 0.906 130 D HN 0.234 nan 8.370 nan 0.000 0.528 131 G N 0.002 108.681 108.800 -0.201 0.000 2.232 131 G HA2 -0.283 3.652 3.960 -0.043 0.000 0.226 131 G HA3 -0.283 3.652 3.960 -0.043 0.000 0.226 131 G C 0.507 175.176 174.900 -0.384 0.000 0.996 131 G CA 0.343 45.329 45.100 -0.190 0.000 0.626 131 G HN 0.819 nan 8.290 nan 0.000 0.509 132 S N -0.212 115.057 115.700 -0.719 0.000 2.606 132 S HA 0.706 5.150 4.470 -0.043 0.000 0.257 132 S C -0.228 173.975 174.600 -0.662 0.000 1.327 132 S CA -0.093 57.515 58.200 -0.987 0.000 0.984 132 S CB 1.016 63.149 63.200 -1.777 0.000 0.941 132 S HN 0.584 nan 8.310 nan 0.000 0.576 133 F N 0.026 119.823 119.950 -0.255 0.000 2.507 133 F HA 0.656 5.157 4.527 -0.044 0.000 0.325 133 F C 0.619 176.410 175.800 -0.014 0.000 1.116 133 F CA -0.665 57.271 58.000 -0.106 0.000 0.930 133 F CB 1.744 40.735 39.000 -0.015 0.000 1.146 133 F HN 0.915 nan 8.300 nan 0.000 0.447 134 A N 1.559 124.413 122.820 0.056 0.000 2.351 134 A HA 0.515 4.809 4.320 -0.043 0.000 0.257 134 A C 1.321 178.777 177.584 -0.215 0.000 1.087 134 A CA 0.185 52.227 52.037 0.009 0.000 0.798 134 A CB 0.264 19.211 19.000 -0.088 0.000 1.033 134 A HN 1.022 nan 8.150 nan 0.000 0.488 135 G N 0.046 108.494 108.800 -0.587 0.000 2.464 135 G HA2 0.269 4.203 3.960 -0.043 0.000 0.217 135 G HA3 0.269 4.203 3.960 -0.043 0.000 0.217 135 G C 0.273 174.481 174.900 -1.153 0.000 1.138 135 G CA 1.318 45.507 45.100 -1.519 0.000 0.793 135 G HN 1.016 nan 8.290 nan 0.000 0.539 136 D N -1.887 118.191 120.400 -0.536 0.000 2.851 136 D HA 0.024 4.638 4.640 -0.043 0.000 0.339 136 D C 1.418 177.599 176.300 -0.198 0.000 1.347 136 D CA -0.363 53.475 54.000 -0.270 0.000 0.888 136 D CB -0.235 40.542 40.800 -0.038 0.000 1.431 136 D HN 0.175 nan 8.370 nan 0.000 0.509 137 I N -2.989 117.438 120.570 -0.237 0.000 2.850 137 I HA 0.070 4.214 4.170 -0.043 0.000 0.266 137 I C 0.696 176.511 176.117 -0.505 0.000 1.257 137 I CA 0.509 61.558 61.300 -0.418 0.000 1.465 137 I CB -0.503 37.153 38.000 -0.572 0.000 1.091 137 I HN 0.232 nan 8.210 nan 0.000 0.467 138 W N 1.918 123.206 121.300 -0.019 0.000 3.256 138 W HA 0.413 5.046 4.660 -0.043 0.000 0.269 138 W C 1.813 178.333 176.519 0.001 0.000 1.310 138 W CA 0.528 57.873 57.345 0.001 0.000 1.673 138 W CB 0.132 29.607 29.460 0.025 0.000 1.115 138 W HN 0.361 nan 8.180 nan 0.000 0.686 139 G N 0.897 109.763 108.800 0.109 0.000 2.141 139 G HA2 -0.336 3.598 3.960 -0.043 0.000 0.242 139 G HA3 -0.336 3.598 3.960 -0.043 0.000 0.242 139 G C 0.078 175.045 174.900 0.112 0.000 0.982 139 G CA -0.084 45.053 45.100 0.062 0.000 0.662 139 G HN 0.339 nan 8.290 nan 0.000 0.527 140 E N 0.686 120.993 120.200 0.178 0.000 2.366 140 E HA 0.307 4.631 4.350 -0.043 0.000 0.266 140 E C 0.366 177.165 176.600 0.333 0.000 1.015 140 E CA -0.429 56.125 56.400 0.256 0.000 0.906 140 E CB 0.157 30.072 29.700 0.358 0.000 0.979 140 E HN 0.201 nan 8.360 nan 0.000 0.443 141 I N 4.761 125.472 120.570 0.235 0.000 2.336 141 I HA 0.320 4.464 4.170 -0.043 0.000 0.292 141 I C -0.035 176.169 176.117 0.145 0.000 0.991 141 I CA -0.127 61.293 61.300 0.199 0.000 1.227 141 I CB 1.141 39.182 38.000 0.068 0.000 1.366 141 I HN 0.604 nan 8.210 nan 0.000 0.466 142 D N 3.403 123.828 120.400 0.041 0.000 2.886 142 D HA 0.101 4.715 4.640 -0.043 0.000 0.216 142 D C 0.853 177.038 176.300 -0.192 0.000 1.256 142 D CA -0.203 53.647 54.000 -0.251 0.000 0.844 142 D CB 2.271 42.600 40.800 -0.785 0.000 1.669 142 D HN 0.625 nan 8.370 nan 0.000 0.513 143 T N 0.826 115.336 114.554 -0.074 0.000 2.897 143 T HA -0.142 4.182 4.350 -0.043 0.000 0.271 143 T C 1.677 176.307 174.700 -0.116 0.000 1.084 143 T CA 0.849 62.919 62.100 -0.051 0.000 1.123 143 T CB -0.037 68.760 68.868 -0.117 0.000 0.865 143 T HN 0.387 nan 8.240 nan 0.000 0.496 144 R N 0.319 120.657 120.500 -0.269 0.000 2.117 144 R HA -0.050 4.264 4.340 -0.043 0.000 0.243 144 R C 2.084 178.422 176.300 0.063 0.000 1.143 144 R CA 2.006 58.000 56.100 -0.177 0.000 0.968 144 R CB -0.567 29.528 30.300 -0.343 0.000 0.863 144 R HN 0.567 nan 8.270 nan 0.000 0.444 145 F N -0.551 119.461 119.950 0.105 0.000 2.416 145 F HA 0.004 4.506 4.527 -0.041 0.000 0.296 145 F C 2.494 178.275 175.800 -0.033 0.000 1.099 145 F CA -0.132 57.901 58.000 0.055 0.000 1.427 145 F CB 0.008 39.048 39.000 0.068 0.000 1.079 145 F HN -0.064 nan 8.300 nan 0.000 0.536 146 S N 0.968 116.784 115.700 0.192 0.000 2.359 146 S HA -0.230 4.214 4.470 -0.043 0.000 0.224 146 S C 1.775 176.466 174.600 0.150 0.000 1.035 146 S CA 1.504 59.780 58.200 0.127 0.000 1.018 146 S CB -0.642 62.577 63.200 0.032 0.000 0.876 146 S HN 0.409 nan 8.310 nan 0.000 0.448 147 F N 1.842 121.827 119.950 0.058 0.000 2.102 147 F HA -0.183 4.319 4.527 -0.041 0.000 0.298 147 F C 2.449 178.250 175.800 0.001 0.000 1.105 147 F CA 0.920 58.948 58.000 0.047 0.000 1.239 147 F CB -0.825 38.147 39.000 -0.047 0.000 0.991 147 F HN 0.203 nan 8.300 nan 0.000 0.474 148 C N 0.654 119.933 119.300 -0.034 0.000 2.413 148 C HA -0.138 4.296 4.460 -0.043 0.000 0.276 148 C C 3.170 178.002 174.990 -0.264 0.000 1.248 148 C CA 1.187 60.130 59.018 -0.126 0.000 1.742 148 C CB -1.894 25.907 27.740 0.102 0.000 2.017 148 C HN 0.663 nan 8.230 nan 0.000 0.481 149 A N 0.870 123.476 122.820 -0.355 0.000 1.855 149 A HA -0.103 4.192 4.320 -0.043 0.000 0.215 149 A C 2.323 179.677 177.584 -0.383 0.000 1.191 149 A CA 2.405 54.125 52.037 -0.527 0.000 0.613 149 A CB -0.919 17.278 19.000 -1.339 0.000 0.829 149 A HN 0.656 nan 8.150 nan 0.000 0.442 150 V N -2.667 117.040 119.914 -0.345 0.000 2.548 150 V HA 0.089 4.183 4.120 -0.043 0.000 0.249 150 V C 2.456 178.395 176.094 -0.257 0.000 1.055 150 V CA 1.647 63.791 62.300 -0.261 0.000 1.065 150 V CB -1.219 30.432 31.823 -0.286 0.000 0.681 150 V HN 0.500 nan 8.190 nan 0.000 0.462 151 A N 0.891 123.454 122.820 -0.429 0.000 1.898 151 A HA -0.108 4.186 4.320 -0.043 0.000 0.216 151 A C 2.343 179.906 177.584 -0.035 0.000 1.181 151 A CA 2.436 54.301 52.037 -0.287 0.000 0.620 151 A CB -1.281 17.231 19.000 -0.813 0.000 0.819 151 A HN 0.544 nan 8.150 nan 0.000 0.442 152 T N 0.676 115.150 114.554 -0.134 0.000 2.684 152 T HA -0.116 4.208 4.350 -0.043 0.000 0.267 152 T C 1.820 176.491 174.700 -0.047 0.000 1.036 152 T CA 1.606 63.664 62.100 -0.069 0.000 1.148 152 T CB -0.413 68.409 68.868 -0.075 0.000 0.863 152 T HN 0.366 nan 8.240 nan 0.000 0.436 153 L N 0.665 121.847 121.223 -0.067 0.000 2.093 153 L HA -0.042 4.272 4.340 -0.043 0.000 0.208 153 L C 3.064 179.920 176.870 -0.023 0.000 1.085 153 L CA 1.091 55.907 54.840 -0.042 0.000 0.755 153 L CB -0.700 41.330 42.059 -0.049 0.000 0.904 153 L HN 0.240 nan 8.230 nan 0.000 0.435 154 A N 0.259 123.077 122.820 -0.004 0.000 1.902 154 A HA -0.167 4.128 4.320 -0.043 0.000 0.217 154 A C 2.232 179.806 177.584 -0.016 0.000 1.181 154 A CA 1.423 53.480 52.037 0.033 0.000 0.623 154 A CB -0.701 18.396 19.000 0.161 0.000 0.818 154 A HN 0.375 nan 8.150 nan 0.000 0.443 155 L N -1.101 120.097 121.223 -0.042 0.000 2.275 155 L HA -0.099 4.215 4.340 -0.043 0.000 0.215 155 L C 1.665 178.490 176.870 -0.075 0.000 1.119 155 L CA 0.350 55.114 54.840 -0.127 0.000 0.790 155 L CB -0.251 41.727 42.059 -0.135 0.000 0.919 155 L HN 0.266 nan 8.230 nan 0.000 0.443 156 L N -0.551 120.646 121.223 -0.042 0.000 2.592 156 L HA 0.233 4.547 4.340 -0.043 0.000 0.227 156 L C 1.545 178.405 176.870 -0.017 0.000 1.127 156 L CA 0.755 55.580 54.840 -0.025 0.000 0.884 156 L CB -0.858 41.192 42.059 -0.016 0.000 1.065 156 L HN 0.322 nan 8.230 nan 0.000 0.457 157 G N 0.128 108.915 108.800 -0.021 0.000 2.176 157 G HA2 -0.289 3.645 3.960 -0.043 0.000 0.252 157 G HA3 -0.289 3.645 3.960 -0.043 0.000 0.252 157 G C 0.791 175.688 174.900 -0.006 0.000 1.024 157 G CA 0.295 45.387 45.100 -0.012 0.000 0.755 157 G HN 0.259 nan 8.290 nan 0.000 0.507 158 K N -0.250 120.146 120.400 -0.006 0.000 2.826 158 K HA 0.350 4.645 4.320 -0.043 0.000 0.206 158 K C 1.757 178.356 176.600 -0.001 0.000 1.116 158 K CA -0.581 55.705 56.287 -0.001 0.000 1.045 158 K CB 0.152 32.653 32.500 0.003 0.000 0.758 158 K HN 0.390 nan 8.250 nan 0.000 0.465 159 L N 1.482 122.701 121.223 -0.007 0.000 2.131 159 L HA -0.218 4.096 4.340 -0.043 0.000 0.210 159 L C 1.104 177.977 176.870 0.006 0.000 1.092 159 L CA 2.080 56.913 54.840 -0.012 0.000 0.759 159 L CB -0.135 41.908 42.059 -0.026 0.000 0.903 159 L HN 0.309 nan 8.230 nan 0.000 0.435 160 D N -0.600 119.805 120.400 0.008 0.000 2.384 160 D HA -0.168 4.446 4.640 -0.043 0.000 0.222 160 D C 1.781 178.095 176.300 0.023 0.000 0.976 160 D CA 0.927 54.936 54.000 0.015 0.000 0.915 160 D CB -0.090 40.717 40.800 0.011 0.000 0.896 160 D HN 0.259 nan 8.370 nan 0.000 0.523 161 A N 0.016 122.851 122.820 0.026 0.000 2.167 161 A HA 0.235 4.529 4.320 -0.043 0.000 0.214 161 A C 1.033 178.648 177.584 0.051 0.000 1.151 161 A CA 0.388 52.444 52.037 0.033 0.000 0.735 161 A CB -0.692 18.326 19.000 0.030 0.000 0.802 161 A HN 0.486 nan 8.150 nan 0.000 0.467 162 I N -4.626 115.989 120.570 0.075 0.000 3.100 162 I HA 0.436 4.580 4.170 -0.043 0.000 0.312 162 I C -0.121 176.048 176.117 0.088 0.000 1.063 162 I CA -1.387 59.984 61.300 0.119 0.000 1.031 162 I CB 0.729 38.892 38.000 0.271 0.000 1.243 162 I HN -0.096 nan 8.210 nan 0.000 0.483 163 N N 1.939 120.682 118.700 0.072 0.000 2.448 163 N HA 0.161 4.875 4.740 -0.043 0.000 0.250 163 N C 0.592 176.162 175.510 0.100 0.000 1.136 163 N CA 0.012 53.093 53.050 0.052 0.000 0.953 163 N CB 0.946 39.436 38.487 0.005 0.000 1.251 163 N HN 0.631 nan 8.380 nan 0.000 0.502 164 V N 3.156 123.128 119.914 0.097 0.000 2.379 164 V HA -0.144 3.950 4.120 -0.043 0.000 0.245 164 V C 2.140 178.321 176.094 0.144 0.000 1.044 164 V CA 1.330 63.703 62.300 0.122 0.000 1.036 164 V CB -0.535 31.324 31.823 0.060 0.000 0.664 164 V HN 0.559 nan 8.190 nan 0.000 0.453 165 E N 0.511 120.772 120.200 0.102 0.000 2.077 165 E HA -0.199 4.125 4.350 -0.043 0.000 0.193 165 E C 2.249 178.919 176.600 0.117 0.000 0.989 165 E CA 1.193 57.655 56.400 0.103 0.000 0.800 165 E CB -0.099 29.644 29.700 0.070 0.000 0.746 165 E HN 0.316 nan 8.360 nan 0.000 0.452 166 K N -0.156 120.301 120.400 0.096 0.000 2.097 166 K HA -0.048 4.247 4.320 -0.043 0.000 0.206 166 K C 2.029 178.713 176.600 0.141 0.000 1.049 166 K CA 1.052 57.390 56.287 0.085 0.000 0.933 166 K CB -0.397 32.118 32.500 0.025 0.000 0.717 166 K HN 0.211 nan 8.250 nan 0.000 0.442 167 A N 1.344 124.287 122.820 0.206 0.000 1.902 167 A HA -0.119 4.175 4.320 -0.043 0.000 0.217 167 A C 2.271 180.080 177.584 0.376 0.000 1.181 167 A CA 1.169 53.412 52.037 0.344 0.000 0.623 167 A CB -0.525 18.818 19.000 0.571 0.000 0.818 167 A HN 0.184 nan 8.150 nan 0.000 0.443 168 I N -0.619 120.205 120.570 0.423 0.000 2.179 168 I HA -0.275 3.869 4.170 -0.043 0.000 0.242 168 I C 2.554 178.774 176.117 0.171 0.000 1.088 168 I CA 1.835 63.359 61.300 0.373 0.000 1.357 168 I CB -0.341 37.831 38.000 0.287 0.000 1.051 168 I HN 0.527 nan 8.210 nan 0.000 0.409 169 E N 0.836 121.124 120.200 0.146 0.000 2.097 169 E HA -0.301 4.023 4.350 -0.043 0.000 0.196 169 E C 2.194 178.841 176.600 0.079 0.000 1.000 169 E CA 1.648 58.105 56.400 0.096 0.000 0.804 169 E CB -0.172 29.584 29.700 0.094 0.000 0.740 169 E HN 0.407 nan 8.360 nan 0.000 0.454 170 F N 0.625 120.564 119.950 -0.018 0.000 2.102 170 F HA -0.198 4.304 4.527 -0.041 0.000 0.298 170 F C 2.058 177.808 175.800 -0.082 0.000 1.105 170 F CA 1.340 59.309 58.000 -0.051 0.000 1.239 170 F CB -0.434 38.528 39.000 -0.065 0.000 0.991 170 F HN -0.103 nan 8.300 nan 0.000 0.474 171 V N 0.769 120.559 119.914 -0.208 0.000 2.343 171 V HA -0.298 3.796 4.120 -0.043 0.000 0.247 171 V C 2.481 178.494 176.094 -0.134 0.000 1.051 171 V CA 1.920 64.009 62.300 -0.351 0.000 1.036 171 V CB -0.687 30.748 31.823 -0.647 0.000 0.654 171 V HN 0.375 nan 8.190 nan 0.000 0.451 172 L N 0.808 122.006 121.223 -0.042 0.000 2.201 172 L HA -0.125 4.189 4.340 -0.043 0.000 0.212 172 L C 2.585 179.412 176.870 -0.073 0.000 1.105 172 L CA 1.636 56.495 54.840 0.031 0.000 0.775 172 L CB -0.689 41.389 42.059 0.031 0.000 0.913 172 L HN 0.560 nan 8.230 nan 0.000 0.440 173 S N -1.618 113.985 115.700 -0.162 0.000 2.507 173 S HA -0.128 4.316 4.470 -0.043 0.000 0.235 173 S C 1.616 176.063 174.600 -0.254 0.000 0.988 173 S CA 0.575 58.655 58.200 -0.200 0.000 0.944 173 S CB -0.666 62.410 63.200 -0.207 0.000 0.762 173 S HN 0.460 nan 8.310 nan 0.000 0.526 174 C N 1.408 120.542 119.300 -0.276 0.000 2.697 174 C HA 0.476 4.910 4.460 -0.043 0.000 0.267 174 C C 0.883 175.759 174.990 -0.191 0.000 1.278 174 C CA -0.749 58.142 59.018 -0.212 0.000 1.708 174 C CB -1.798 25.812 27.740 -0.217 0.000 1.860 174 C HN 0.684 nan 8.230 nan 0.000 0.589 175 M N 2.308 121.717 119.600 -0.317 0.000 2.211 175 M HA 0.238 4.693 4.480 -0.043 0.000 0.356 175 M C -0.473 175.565 176.300 -0.438 0.000 1.216 175 M CA 0.810 55.687 55.300 -0.705 0.000 1.134 175 M CB 0.328 32.528 32.600 -0.667 0.000 1.564 175 M HN 0.280 nan 8.290 nan 0.000 0.463 176 N N 2.816 121.219 118.700 -0.493 0.000 2.525 176 N HA 0.288 5.002 4.740 -0.043 0.000 0.288 176 N C 0.291 175.653 175.510 -0.247 0.000 1.242 176 N CA -0.451 52.427 53.050 -0.286 0.000 0.905 176 N CB 0.612 38.919 38.487 -0.301 0.000 1.258 176 N HN 0.749 nan 8.380 nan 0.000 0.551 177 F N 0.581 120.429 119.950 -0.170 0.000 2.250 177 F HA -0.116 4.381 4.527 -0.051 0.000 0.301 177 F C 1.076 176.826 175.800 -0.083 0.000 1.077 177 F CA 1.183 59.120 58.000 -0.104 0.000 1.348 177 F CB -0.355 38.608 39.000 -0.061 0.000 1.040 177 F HN 0.358 nan 8.300 nan 0.000 0.509 178 D N -1.024 118.697 120.400 -1.131 0.000 2.339 178 D HA 0.250 4.864 4.640 -0.043 0.000 0.217 178 D C 1.846 177.842 176.300 -0.508 0.000 1.050 178 D CA 0.466 53.936 54.000 -0.883 0.000 0.856 178 D CB 0.060 40.162 40.800 -1.163 0.000 0.922 178 D HN 0.507 nan 8.370 nan 0.000 0.518 179 G N -0.933 107.588 108.800 -0.466 0.000 2.217 179 G HA2 -0.176 3.758 3.960 -0.043 0.000 0.246 179 G HA3 -0.176 3.758 3.960 -0.043 0.000 0.246 179 G C 0.693 175.258 174.900 -0.559 0.000 0.990 179 G CA 0.040 44.910 45.100 -0.383 0.000 0.627 179 G HN 0.802 nan 8.290 nan 0.000 0.522 180 G N -0.806 107.553 108.800 -0.736 0.000 2.510 180 G HA2 0.700 4.634 3.960 -0.043 0.000 0.280 180 G HA3 0.700 4.634 3.960 -0.043 0.000 0.280 180 G C -0.629 173.780 174.900 -0.818 0.000 1.386 180 G CA -0.780 43.884 45.100 -0.727 0.000 1.047 180 G HN 0.466 nan 8.290 nan 0.000 0.527 181 F N -1.803 117.927 119.950 -0.368 0.000 2.601 181 F HA 0.651 5.153 4.527 -0.041 0.000 0.309 181 F C 0.660 176.323 175.800 -0.229 0.000 1.089 181 F CA -0.410 57.429 58.000 -0.268 0.000 0.940 181 F CB 2.257 41.117 39.000 -0.232 0.000 1.273 181 F HN 0.757 nan 8.300 nan 0.000 0.450 182 G N -0.266 108.530 108.800 -0.007 0.000 3.175 182 G HA2 0.378 4.312 3.960 -0.043 0.000 0.255 182 G HA3 0.378 4.312 3.960 -0.043 0.000 0.255 182 G C 0.366 175.230 174.900 -0.060 0.000 1.352 182 G CA -0.560 44.518 45.100 -0.037 0.000 1.037 182 G HN 0.815 nan 8.290 nan 0.000 0.556 183 C N -0.775 118.481 119.300 -0.073 0.000 2.413 183 C HA 0.169 4.604 4.460 -0.043 0.000 0.276 183 C C 1.433 176.406 174.990 -0.028 0.000 1.236 183 C CA 0.709 59.677 59.018 -0.083 0.000 1.735 183 C CB -0.894 26.803 27.740 -0.072 0.000 2.031 183 C HN 0.518 nan 8.230 nan 0.000 0.474 184 R N -1.385 119.103 120.500 -0.020 0.000 2.752 184 R HA 0.327 4.641 4.340 -0.043 0.000 0.271 184 R C -3.052 173.205 176.300 -0.071 0.000 1.026 184 R CA -1.574 54.543 56.100 0.027 0.000 0.901 184 R CB 0.774 31.133 30.300 0.098 0.000 1.243 184 R HN -0.129 nan 8.270 nan 0.000 0.463 185 P HA 0.004 nan 4.420 nan 0.000 0.262 185 P C 0.435 177.704 177.300 -0.052 0.000 1.182 185 P CA 1.206 64.237 63.100 -0.116 0.000 0.761 185 P CB 0.470 32.115 31.700 -0.091 0.000 0.795 186 G N 1.765 110.530 108.800 -0.059 0.000 2.217 186 G HA2 -0.229 3.705 3.960 -0.043 0.000 0.246 186 G HA3 -0.229 3.705 3.960 -0.043 0.000 0.246 186 G C 0.386 175.273 174.900 -0.022 0.000 0.990 186 G CA -0.085 44.996 45.100 -0.032 0.000 0.627 186 G HN 0.575 nan 8.290 nan 0.000 0.522 187 S N 0.805 116.486 115.700 -0.032 0.000 2.565 187 S HA 0.454 4.898 4.470 -0.043 0.000 0.276 187 S C 0.403 174.992 174.600 -0.019 0.000 1.326 187 S CA -0.132 58.057 58.200 -0.018 0.000 1.045 187 S CB 1.697 64.882 63.200 -0.026 0.000 0.918 187 S HN 0.582 nan 8.310 nan 0.000 0.505 188 E N 1.870 122.076 120.200 0.011 0.000 2.404 188 E HA 0.068 4.393 4.350 -0.043 0.000 0.261 188 E C -0.573 176.014 176.600 -0.022 0.000 1.074 188 E CA -0.286 56.128 56.400 0.023 0.000 0.917 188 E CB 0.508 30.249 29.700 0.068 0.000 0.965 188 E HN 0.494 nan 8.360 nan 0.000 0.433 189 S N 2.193 117.821 115.700 -0.120 0.000 2.549 189 S HA 0.063 4.507 4.470 -0.043 0.000 0.286 189 S C -0.471 174.079 174.600 -0.084 0.000 1.314 189 S CA 0.076 58.104 58.200 -0.286 0.000 1.062 189 S CB 0.226 62.949 63.200 -0.795 0.000 0.865 189 S HN 0.542 nan 8.310 nan 0.000 0.498 190 H N 0.083 119.064 119.070 -0.148 0.000 2.947 190 H HA 0.513 5.045 4.556 -0.041 0.000 0.354 190 H C 0.613 175.966 175.328 0.043 0.000 1.085 190 H CA -0.198 55.865 56.048 0.025 0.000 1.253 190 H CB 0.836 30.597 29.762 -0.002 0.000 1.757 190 H HN 0.581 nan 8.280 nan 0.000 0.523 191 A N 3.397 126.340 122.820 0.205 0.000 1.927 191 A HA -0.182 4.113 4.320 -0.043 0.000 0.220 191 A C 2.347 180.129 177.584 0.331 0.000 1.185 191 A CA 2.081 54.305 52.037 0.312 0.000 0.639 191 A CB -1.339 17.820 19.000 0.264 0.000 0.820 191 A HN 0.911 nan 8.150 nan 0.000 0.451 192 G N -1.137 107.910 108.800 0.412 0.000 2.446 192 G HA2 -0.252 3.682 3.960 -0.043 0.000 0.217 192 G HA3 -0.252 3.682 3.960 -0.043 0.000 0.217 192 G C 1.523 176.325 174.900 -0.164 0.000 1.168 192 G CA 1.089 46.071 45.100 -0.196 0.000 0.771 192 G HN 0.537 nan 8.290 nan 0.000 0.551 193 Q N 0.120 119.871 119.800 -0.083 0.000 2.172 193 Q HA 0.074 4.388 4.340 -0.043 0.000 0.200 193 Q C 2.699 178.638 176.000 -0.102 0.000 0.964 193 Q CA 0.547 56.276 55.803 -0.123 0.000 0.855 193 Q CB -0.251 28.433 28.738 -0.091 0.000 0.918 193 Q HN 0.584 nan 8.270 nan 0.000 0.444 194 I N 0.251 120.821 120.570 0.000 0.000 2.226 194 I HA -0.310 3.835 4.170 -0.043 0.000 0.245 194 I C 2.387 178.458 176.117 -0.077 0.000 1.100 194 I CA 1.375 62.679 61.300 0.007 0.000 1.374 194 I CB -0.421 37.621 38.000 0.070 0.000 1.057 194 I HN 0.106 nan 8.210 nan 0.000 0.413 195 Y N 1.159 121.398 120.300 -0.102 0.000 2.097 195 Y HA -0.348 4.176 4.550 -0.044 0.000 0.282 195 Y C 2.699 178.407 175.900 -0.321 0.000 1.152 195 Y CA 1.531 59.544 58.100 -0.145 0.000 1.136 195 Y CB -0.780 37.712 38.460 0.052 0.000 0.975 195 Y HN 0.189 nan 8.280 nan 0.000 0.498 196 C N -0.360 118.581 119.300 -0.598 0.000 2.413 196 C HA -0.257 4.177 4.460 -0.043 0.000 0.276 196 C C 3.029 177.732 174.990 -0.477 0.000 1.236 196 C CA 1.303 59.895 59.018 -0.709 0.000 1.735 196 C CB -1.720 25.829 27.740 -0.317 0.000 2.031 196 C HN 0.810 nan 8.230 nan 0.000 0.474 197 C N 0.745 119.751 119.300 -0.490 0.000 2.466 197 C HA -0.068 4.366 4.460 -0.043 0.000 0.278 197 C C 2.981 177.656 174.990 -0.525 0.000 1.288 197 C CA 1.769 60.396 59.018 -0.651 0.000 1.722 197 C CB -1.613 25.312 27.740 -1.359 0.000 2.017 197 C HN 0.823 nan 8.230 nan 0.000 0.488 198 T N -0.609 113.665 114.554 -0.467 0.000 2.821 198 T HA -0.023 4.301 4.350 -0.043 0.000 0.267 198 T C 1.966 176.536 174.700 -0.216 0.000 1.046 198 T CA 1.757 63.697 62.100 -0.266 0.000 1.139 198 T CB -0.774 67.997 68.868 -0.162 0.000 0.871 198 T HN 0.501 nan 8.240 nan 0.000 0.454 199 G N 0.624 109.207 108.800 -0.362 0.000 2.421 199 G HA2 -0.135 3.799 3.960 -0.043 0.000 0.216 199 G HA3 -0.135 3.799 3.960 -0.043 0.000 0.216 199 G C 1.258 176.168 174.900 0.017 0.000 1.171 199 G CA 0.719 45.660 45.100 -0.266 0.000 0.775 199 G HN 0.497 nan 8.290 nan 0.000 0.543 200 F N 1.287 121.211 119.950 -0.043 0.000 2.095 200 F HA -0.010 4.491 4.527 -0.044 0.000 0.298 200 F C 2.384 178.138 175.800 -0.076 0.000 1.104 200 F CA 1.336 59.323 58.000 -0.022 0.000 1.232 200 F CB -0.212 38.762 39.000 -0.045 0.000 0.987 200 F HN 0.053 nan 8.300 nan 0.000 0.475 201 L N -0.222 121.071 121.223 0.117 0.000 2.141 201 L HA -0.116 4.198 4.340 -0.043 0.000 0.209 201 L C 2.767 179.599 176.870 -0.063 0.000 1.094 201 L CA 0.842 55.699 54.840 0.028 0.000 0.763 201 L CB -1.161 40.922 42.059 0.039 0.000 0.908 201 L HN 0.272 nan 8.230 nan 0.000 0.437 202 A N 0.702 123.481 122.820 -0.068 0.000 1.858 202 A HA -0.188 4.107 4.320 -0.043 0.000 0.216 202 A C 2.209 179.751 177.584 -0.071 0.000 1.190 202 A CA 1.557 53.563 52.037 -0.051 0.000 0.617 202 A CB -0.656 18.316 19.000 -0.047 0.000 0.827 202 A HN 0.314 nan 8.150 nan 0.000 0.443 203 I N 0.309 120.798 120.570 -0.135 0.000 2.264 203 I HA -0.214 3.930 4.170 -0.043 0.000 0.248 203 I C 2.338 178.352 176.117 -0.172 0.000 1.111 203 I CA 1.820 63.034 61.300 -0.143 0.000 1.382 203 I CB -0.311 37.555 38.000 -0.223 0.000 1.060 203 I HN 0.533 nan 8.210 nan 0.000 0.418 204 T N -3.167 111.217 114.554 -0.283 0.000 3.144 204 T HA 0.163 4.487 4.350 -0.043 0.000 0.249 204 T C 0.748 175.395 174.700 -0.088 0.000 1.089 204 T CA 0.258 62.212 62.100 -0.242 0.000 0.989 204 T CB 0.035 68.643 68.868 -0.434 0.000 0.992 204 T HN 0.224 nan 8.240 nan 0.000 0.540 205 S N 1.579 117.254 115.700 -0.042 0.000 3.749 205 S HA -0.128 4.316 4.470 -0.043 0.000 0.348 205 S C 0.474 175.144 174.600 0.116 0.000 1.045 205 S CA 0.435 58.658 58.200 0.039 0.000 1.051 205 S CB -1.493 61.733 63.200 0.043 0.000 0.898 205 S HN 0.675 nan 8.310 nan 0.000 0.472 206 Q N -0.715 119.115 119.800 0.051 0.000 2.135 206 Q HA 0.367 4.681 4.340 -0.043 0.000 0.231 206 Q C 1.365 177.277 176.000 -0.147 0.000 0.817 206 Q CA -0.193 55.577 55.803 -0.056 0.000 1.073 206 Q CB 0.091 28.802 28.738 -0.045 0.000 1.176 206 Q HN 0.603 nan 8.270 nan 0.000 0.478 207 L N 0.111 121.340 121.223 0.010 0.000 2.362 207 L HA -0.168 4.146 4.340 -0.043 0.000 0.219 207 L C 2.029 178.907 176.870 0.014 0.000 1.134 207 L CA 1.236 56.081 54.840 0.008 0.000 0.807 207 L CB -0.470 41.613 42.059 0.039 0.000 0.927 207 L HN 0.433 nan 8.230 nan 0.000 0.447 208 H N -1.592 117.498 119.070 0.033 0.000 2.518 208 H HA -0.119 4.411 4.556 -0.043 0.000 0.289 208 H C 1.764 177.117 175.328 0.041 0.000 1.051 208 H CA 0.652 56.719 56.048 0.032 0.000 1.280 208 H CB -0.296 29.482 29.762 0.026 0.000 1.380 208 H HN 0.407 nan 8.280 nan 0.000 0.566 209 Q N 0.981 120.568 119.800 -0.355 0.000 2.451 209 Q HA 0.121 4.435 4.340 -0.043 0.000 0.206 209 Q C 0.055 176.034 176.000 -0.035 0.000 0.947 209 Q CA 0.159 55.855 55.803 -0.179 0.000 0.937 209 Q CB 0.819 29.430 28.738 -0.211 0.000 1.025 209 Q HN 0.343 nan 8.270 nan 0.000 0.511 210 V N 2.626 122.541 119.914 0.003 0.000 2.607 210 V HA 0.068 4.162 4.120 -0.043 0.000 0.289 210 V C 0.386 176.498 176.094 0.030 0.000 1.053 210 V CA -0.732 61.599 62.300 0.051 0.000 0.996 210 V CB 1.288 33.162 31.823 0.085 0.000 0.995 210 V HN 0.164 nan 8.190 nan 0.000 0.476 211 N N 2.891 121.599 118.700 0.014 0.000 2.555 211 N HA 0.099 4.814 4.740 -0.043 0.000 0.244 211 N C 1.062 176.606 175.510 0.056 0.000 1.114 211 N CA 0.275 53.342 53.050 0.028 0.000 0.963 211 N CB 0.959 39.452 38.487 0.009 0.000 1.276 211 N HN 0.652 nan 8.380 nan 0.000 0.510 212 S N 2.068 117.802 115.700 0.056 0.000 2.382 212 S HA -0.100 4.345 4.470 -0.043 0.000 0.228 212 S C 0.976 175.637 174.600 0.103 0.000 1.027 212 S CA 0.810 59.035 58.200 0.042 0.000 0.991 212 S CB 0.104 63.298 63.200 -0.009 0.000 0.823 212 S HN 0.583 nan 8.310 nan 0.000 0.469 213 D N 1.091 121.596 120.400 0.176 0.000 2.117 213 D HA -0.033 4.582 4.640 -0.043 0.000 0.198 213 D C 1.881 178.417 176.300 0.393 0.000 0.982 213 D CA 0.566 54.789 54.000 0.373 0.000 0.828 213 D CB -0.371 40.601 40.800 0.287 0.000 0.967 213 D HN 0.212 nan 8.370 nan 0.000 0.464 214 L N 0.509 121.880 121.223 0.247 0.000 2.023 214 L HA -0.054 4.260 4.340 -0.043 0.000 0.205 214 L C 2.093 179.145 176.870 0.303 0.000 1.073 214 L CA 1.219 56.217 54.840 0.263 0.000 0.745 214 L CB -0.787 41.352 42.059 0.132 0.000 0.900 214 L HN -0.008 nan 8.230 nan 0.000 0.435 215 L N -0.077 121.252 121.223 0.177 0.000 2.046 215 L HA -0.023 4.291 4.340 -0.043 0.000 0.208 215 L C 2.300 179.330 176.870 0.267 0.000 1.077 215 L CA 2.102 57.026 54.840 0.142 0.000 0.747 215 L CB -1.484 40.610 42.059 0.058 0.000 0.896 215 L HN 0.326 nan 8.230 nan 0.000 0.432 216 G N -1.416 107.574 108.800 0.316 0.000 2.422 216 G HA2 -0.362 3.573 3.960 -0.043 0.000 0.218 216 G HA3 -0.362 3.573 3.960 -0.043 0.000 0.218 216 G C 1.337 176.623 174.900 0.642 0.000 1.146 216 G CA 0.740 46.084 45.100 0.408 0.000 0.769 216 G HN 0.615 nan 8.290 nan 0.000 0.547 217 W N 0.360 121.917 121.300 0.427 0.000 2.379 217 W HA -0.014 4.619 4.660 -0.045 0.000 0.307 217 W C 2.277 178.882 176.519 0.143 0.000 1.200 217 W CA 1.059 58.508 57.345 0.173 0.000 1.297 217 W CB -0.774 28.717 29.460 0.052 0.000 1.140 217 W HN 0.222 nan 8.180 nan 0.000 0.507 218 W N 0.863 122.037 121.300 -0.209 0.000 2.318 218 W HA -0.262 4.371 4.660 -0.045 0.000 0.313 218 W C 2.264 178.601 176.519 -0.303 0.000 1.221 218 W CA 3.001 60.082 57.345 -0.440 0.000 1.266 218 W CB -0.643 28.651 29.460 -0.276 0.000 1.150 218 W HN -0.135 nan 8.180 nan 0.000 0.496 219 L N 0.142 121.500 121.223 0.224 0.000 2.017 219 L HA -0.262 4.052 4.340 -0.043 0.000 0.208 219 L C 2.796 179.627 176.870 -0.064 0.000 1.073 219 L CA 1.608 56.520 54.840 0.121 0.000 0.745 219 L CB -1.428 40.752 42.059 0.201 0.000 0.894 219 L HN 0.301 nan 8.230 nan 0.000 0.432 220 C N -1.177 118.125 119.300 0.005 0.000 2.432 220 C HA -0.030 4.404 4.460 -0.043 0.000 0.280 220 C C 2.241 177.128 174.990 -0.172 0.000 1.353 220 C CA -0.090 58.918 59.018 -0.016 0.000 1.766 220 C CB -0.764 27.059 27.740 0.138 0.000 1.924 220 C HN 0.441 nan 8.230 nan 0.000 0.509 221 E N 0.999 120.987 120.200 -0.354 0.000 2.472 221 E HA -0.050 4.274 4.350 -0.043 0.000 0.200 221 E C 2.021 178.335 176.600 -0.477 0.000 1.046 221 E CA 0.327 56.451 56.400 -0.460 0.000 0.871 221 E CB -0.400 28.859 29.700 -0.735 0.000 0.806 221 E HN 0.664 nan 8.360 nan 0.000 0.533 222 R N 0.576 120.792 120.500 -0.472 0.000 2.237 222 R HA -0.033 4.282 4.340 -0.043 0.000 0.219 222 R C 1.113 177.233 176.300 -0.299 0.000 1.080 222 R CA 0.258 56.098 56.100 -0.433 0.000 0.995 222 R CB -0.485 29.582 30.300 -0.388 0.000 0.875 222 R HN 0.302 nan 8.270 nan 0.000 0.462 223 Q N 1.150 120.809 119.800 -0.234 0.000 2.296 223 Q HA 0.212 4.526 4.340 -0.043 0.000 0.263 223 Q C -0.634 175.255 176.000 -0.184 0.000 1.026 223 Q CA -0.092 55.597 55.803 -0.190 0.000 0.912 223 Q CB 0.536 29.198 28.738 -0.126 0.000 1.198 223 Q HN 0.095 nan 8.270 nan 0.000 0.407 224 L N 5.624 126.727 121.223 -0.199 0.000 2.416 224 L HA 0.299 4.613 4.340 -0.043 0.000 0.262 224 L C -1.540 175.260 176.870 -0.116 0.000 1.093 224 L CA -2.141 52.602 54.840 -0.161 0.000 0.801 224 L CB 0.518 42.474 42.059 -0.172 0.000 1.191 224 L HN 0.591 nan 8.230 nan 0.000 0.459 225 P HA -0.205 nan 4.420 nan 0.000 0.216 225 P C 1.566 178.852 177.300 -0.023 0.000 1.150 225 P CA 1.505 64.579 63.100 -0.044 0.000 0.843 225 P CB 0.067 31.748 31.700 -0.031 0.000 0.787 226 S N -1.834 113.854 115.700 -0.021 0.000 2.440 226 S HA -0.062 4.382 4.470 -0.043 0.000 0.238 226 S C 1.888 176.516 174.600 0.047 0.000 1.010 226 S CA 1.479 59.704 58.200 0.042 0.000 0.972 226 S CB -1.439 61.815 63.200 0.090 0.000 0.774 226 S HN 0.344 nan 8.310 nan 0.000 0.501 227 G N 0.244 109.006 108.800 -0.063 0.000 2.254 227 G HA2 -0.090 3.845 3.960 -0.043 0.000 0.225 227 G HA3 -0.090 3.845 3.960 -0.043 0.000 0.225 227 G C 0.453 175.201 174.900 -0.253 0.000 1.003 227 G CA -0.016 45.047 45.100 -0.062 0.000 0.622 227 G HN 1.162 nan 8.290 nan 0.000 0.507 228 G N -0.015 108.347 108.800 -0.730 0.000 2.572 228 G HA2 0.591 4.526 3.960 -0.043 0.000 0.261 228 G HA3 0.591 4.526 3.960 -0.043 0.000 0.261 228 G C 0.059 174.581 174.900 -0.630 0.000 1.197 228 G CA -0.360 43.903 45.100 -1.396 0.000 0.870 228 G HN 0.781 nan 8.290 nan 0.000 0.548 229 L N 1.069 122.040 121.223 -0.419 0.000 2.317 229 L HA 0.376 4.690 4.340 -0.043 0.000 0.281 229 L C -0.111 176.667 176.870 -0.154 0.000 1.024 229 L CA -1.250 53.462 54.840 -0.214 0.000 0.810 229 L CB 1.760 43.770 42.059 -0.083 0.000 1.240 229 L HN 0.703 nan 8.230 nan 0.000 0.427 230 N N 0.878 119.422 118.700 -0.260 0.000 2.491 230 N HA 0.349 5.063 4.740 -0.043 0.000 0.279 230 N C 0.604 175.669 175.510 -0.741 0.000 1.236 230 N CA -0.514 52.315 53.050 -0.368 0.000 0.982 230 N CB 1.036 39.337 38.487 -0.309 0.000 1.194 230 N HN 0.576 nan 8.380 nan 0.000 0.582 231 G N -1.951 106.168 108.800 -1.135 0.000 2.921 231 G HA2 0.171 4.106 3.960 -0.043 0.000 0.213 231 G HA3 0.171 4.106 3.960 -0.043 0.000 0.213 231 G C 0.055 174.555 174.900 -0.666 0.000 1.143 231 G CA -0.188 44.081 45.100 -1.385 0.000 0.764 231 G HN 0.834 nan 8.290 nan 0.000 0.542 232 R N -1.679 118.509 120.500 -0.520 0.000 2.741 232 R HA 0.372 4.687 4.340 -0.043 0.000 0.276 232 R C -3.538 172.553 176.300 -0.348 0.000 1.028 232 R CA -1.711 54.188 56.100 -0.336 0.000 0.865 232 R CB 0.023 30.270 30.300 -0.089 0.000 1.268 232 R HN -0.240 nan 8.270 nan 0.000 0.475 233 P HA 0.038 nan 4.420 nan 0.000 0.265 233 P C -0.701 176.495 177.300 -0.174 0.000 1.187 233 P CA 0.630 63.564 63.100 -0.275 0.000 0.766 233 P CB 0.355 31.937 31.700 -0.196 0.000 0.820 234 E N -1.164 118.935 120.200 -0.168 0.000 3.286 234 E HA -0.212 4.112 4.350 -0.043 0.000 0.292 234 E C -0.130 176.412 176.600 -0.096 0.000 0.928 234 E CA 1.205 57.538 56.400 -0.112 0.000 0.982 234 E CB -0.796 28.860 29.700 -0.073 0.000 1.500 234 E HN 0.347 nan 8.360 nan 0.000 0.441 235 K N -0.090 120.233 120.400 -0.127 0.000 2.168 235 K HA 0.392 4.686 4.320 -0.043 0.000 0.239 235 K C 0.337 176.887 176.600 -0.084 0.000 0.999 235 K CA -0.959 55.271 56.287 -0.094 0.000 0.900 235 K CB 0.780 33.211 32.500 -0.115 0.000 1.111 235 K HN -0.074 nan 8.250 nan 0.000 0.452 236 L N 3.105 124.310 121.223 -0.029 0.000 2.452 236 L HA 0.247 4.561 4.340 -0.043 0.000 0.267 236 L C -1.758 175.117 176.870 0.007 0.000 1.188 236 L CA -1.652 53.188 54.840 -0.001 0.000 0.821 236 L CB -0.288 41.799 42.059 0.048 0.000 1.102 236 L HN 0.389 nan 8.230 nan 0.000 0.470 237 P HA 0.187 nan 4.420 nan 0.000 0.274 237 P C -1.092 176.329 177.300 0.202 0.000 1.237 237 P CA -0.276 62.814 63.100 -0.017 0.000 0.793 237 P CB 1.283 32.816 31.700 -0.279 0.000 0.977 238 D N 0.395 120.980 120.400 0.309 0.000 2.977 238 D HA 0.019 4.633 4.640 -0.043 0.000 0.220 238 D C 0.508 177.063 176.300 0.425 0.000 1.267 238 D CA -0.734 53.508 54.000 0.402 0.000 0.884 238 D CB 1.959 43.020 40.800 0.435 0.000 1.667 238 D HN -0.029 nan 8.370 nan 0.000 0.536 239 V N 2.983 123.149 119.914 0.420 0.000 2.568 239 V HA -0.241 3.854 4.120 -0.043 0.000 0.253 239 V C 2.414 178.627 176.094 0.198 0.000 1.072 239 V CA 2.380 64.898 62.300 0.364 0.000 1.084 239 V CB -0.472 31.503 31.823 0.253 0.000 0.676 239 V HN 0.841 nan 8.190 nan 0.000 0.469 240 C N -1.608 117.807 119.300 0.191 0.000 2.456 240 C HA -0.088 4.346 4.460 -0.043 0.000 0.279 240 C C 2.324 177.049 174.990 -0.441 0.000 1.427 240 C CA 0.262 59.162 59.018 -0.198 0.000 1.778 240 C CB -1.926 25.723 27.740 -0.152 0.000 1.842 240 C HN 0.616 nan 8.230 nan 0.000 0.531 241 Y N 3.017 123.400 120.300 0.138 0.000 2.421 241 Y HA -0.138 4.388 4.550 -0.039 0.000 0.292 241 Y C 2.982 178.872 175.900 -0.017 0.000 1.136 241 Y CA 1.385 59.558 58.100 0.121 0.000 1.255 241 Y CB -0.308 38.231 38.460 0.132 0.000 0.991 241 Y HN 0.551 nan 8.280 nan 0.000 0.552 242 S N -0.143 115.612 115.700 0.093 0.000 2.420 242 S HA -0.254 4.190 4.470 -0.043 0.000 0.237 242 S C 1.754 176.341 174.600 -0.021 0.000 1.023 242 S CA 1.220 59.446 58.200 0.044 0.000 0.991 242 S CB -0.790 62.460 63.200 0.083 0.000 0.792 242 S HN 0.722 nan 8.310 nan 0.000 0.488 243 W N 0.730 121.800 121.300 -0.384 0.000 2.560 243 W HA 0.063 4.699 4.660 -0.040 0.000 0.303 243 W C 1.646 177.869 176.519 -0.494 0.000 1.151 243 W CA 0.339 57.345 57.345 -0.566 0.000 1.426 243 W CB -0.567 28.327 29.460 -0.943 0.000 1.135 243 W HN 0.380 nan 8.180 nan 0.000 0.522 244 W N 1.066 122.119 121.300 -0.411 0.000 2.338 244 W HA -0.208 4.425 4.660 -0.045 0.000 0.304 244 W C 2.324 178.710 176.519 -0.223 0.000 1.212 244 W CA 1.187 58.289 57.345 -0.405 0.000 1.264 244 W CB -1.123 28.306 29.460 -0.052 0.000 1.142 244 W HN -0.331 nan 8.180 nan 0.000 0.512 245 V N 0.620 120.604 119.914 0.118 0.000 2.323 245 V HA -0.241 3.854 4.120 -0.043 0.000 0.244 245 V C 2.110 178.174 176.094 -0.050 0.000 1.041 245 V CA 1.396 63.742 62.300 0.078 0.000 1.025 245 V CB -0.951 30.924 31.823 0.086 0.000 0.656 245 V HN 0.191 nan 8.190 nan 0.000 0.451 246 L N 0.105 121.250 121.223 -0.131 0.000 2.046 246 L HA -0.151 4.163 4.340 -0.043 0.000 0.208 246 L C 2.755 179.472 176.870 -0.255 0.000 1.077 246 L CA 1.594 56.342 54.840 -0.154 0.000 0.747 246 L CB -0.797 41.185 42.059 -0.128 0.000 0.896 246 L HN 0.380 nan 8.230 nan 0.000 0.432 247 A N -0.502 121.996 122.820 -0.537 0.000 1.902 247 A HA -0.199 4.095 4.320 -0.043 0.000 0.217 247 A C 2.506 179.956 177.584 -0.223 0.000 1.181 247 A CA 2.099 53.770 52.037 -0.610 0.000 0.623 247 A CB -0.615 17.573 19.000 -1.353 0.000 0.818 247 A HN 0.384 nan 8.150 nan 0.000 0.443 248 S N -0.041 115.590 115.700 -0.115 0.000 2.359 248 S HA -0.130 4.314 4.470 -0.043 0.000 0.224 248 S C 1.842 176.418 174.600 -0.040 0.000 1.035 248 S CA 1.542 59.728 58.200 -0.023 0.000 1.018 248 S CB -0.509 62.719 63.200 0.048 0.000 0.876 248 S HN 0.499 nan 8.310 nan 0.000 0.448 249 L N 0.992 122.186 121.223 -0.048 0.000 2.046 249 L HA -0.158 4.157 4.340 -0.043 0.000 0.208 249 L C 2.543 179.365 176.870 -0.080 0.000 1.077 249 L CA 1.272 56.075 54.840 -0.062 0.000 0.747 249 L CB -0.419 41.612 42.059 -0.047 0.000 0.896 249 L HN 0.213 nan 8.230 nan 0.000 0.432 250 K N 1.021 121.376 120.400 -0.075 0.000 2.026 250 K HA -0.147 4.147 4.320 -0.043 0.000 0.208 250 K C 1.839 178.415 176.600 -0.040 0.000 1.048 250 K CA 1.595 57.851 56.287 -0.051 0.000 0.929 250 K CB -0.394 32.077 32.500 -0.048 0.000 0.713 250 K HN 0.179 nan 8.250 nan 0.000 0.439 251 I N 1.099 121.643 120.570 -0.044 0.000 2.264 251 I HA -0.236 3.909 4.170 -0.043 0.000 0.248 251 I C 1.852 177.950 176.117 -0.031 0.000 1.111 251 I CA 1.447 62.729 61.300 -0.030 0.000 1.382 251 I CB -0.313 37.661 38.000 -0.042 0.000 1.060 251 I HN 0.264 nan 8.210 nan 0.000 0.418 252 I N -1.901 118.641 120.570 -0.047 0.000 3.861 252 I HA 0.417 4.562 4.170 -0.043 0.000 0.329 252 I C 1.225 177.284 176.117 -0.097 0.000 1.321 252 I CA 0.338 61.605 61.300 -0.055 0.000 1.126 252 I CB -0.209 37.764 38.000 -0.045 0.000 1.018 252 I HN 0.218 nan 8.210 nan 0.000 0.407 253 G N 2.496 111.242 108.800 -0.089 0.000 2.160 253 G HA2 -0.248 3.686 3.960 -0.043 0.000 0.251 253 G HA3 -0.248 3.686 3.960 -0.043 0.000 0.251 253 G C 0.478 175.283 174.900 -0.158 0.000 1.008 253 G CA -0.008 45.038 45.100 -0.091 0.000 0.724 253 G HN 0.470 nan 8.290 nan 0.000 0.514 254 R N -0.829 119.509 120.500 -0.271 0.000 2.629 254 R HA 0.296 4.610 4.340 -0.043 0.000 0.408 254 R C 1.806 177.873 176.300 -0.389 0.000 1.057 254 R CA -0.172 55.538 56.100 -0.649 0.000 1.119 254 R CB -0.268 29.394 30.300 -1.064 0.000 1.403 254 R HN 0.396 nan 8.270 nan 0.000 0.576 255 L N 2.307 123.481 121.223 -0.082 0.000 2.127 255 L HA -0.177 4.137 4.340 -0.043 0.000 0.211 255 L C 2.185 179.098 176.870 0.072 0.000 1.089 255 L CA 1.994 56.835 54.840 0.003 0.000 0.757 255 L CB -0.447 41.632 42.059 0.033 0.000 0.899 255 L HN 0.336 nan 8.230 nan 0.000 0.434 256 H N -3.800 115.272 119.070 0.002 0.000 2.561 256 H HA -0.159 4.373 4.556 -0.039 0.000 0.278 256 H C 1.261 176.764 175.328 0.291 0.000 1.014 256 H CA 0.711 56.826 56.048 0.112 0.000 1.211 256 H CB -0.977 28.849 29.762 0.106 0.000 1.365 256 H HN 0.426 nan 8.280 nan 0.000 0.594 257 W N 1.831 122.923 121.300 -0.346 0.000 2.800 257 W HA 0.161 4.816 4.660 -0.009 0.000 0.249 257 W C 0.568 177.033 176.519 -0.089 0.000 1.294 257 W CA -0.534 56.674 57.345 -0.229 0.000 1.402 257 W CB -0.320 29.010 29.460 -0.217 0.000 1.126 257 W HN 0.200 nan 8.180 nan 0.000 0.652 258 I N -2.229 118.429 120.570 0.146 0.000 2.793 258 I HA 0.289 4.433 4.170 -0.043 0.000 0.313 258 I C 0.154 176.313 176.117 0.070 0.000 0.998 258 I CA -1.103 60.242 61.300 0.076 0.000 1.140 258 I CB 0.642 38.666 38.000 0.040 0.000 1.327 258 I HN -0.330 nan 8.210 nan 0.000 0.491 259 D N 2.664 123.089 120.400 0.041 0.000 2.374 259 D HA 0.288 4.902 4.640 -0.043 0.000 0.240 259 D C 1.218 177.547 176.300 0.049 0.000 1.229 259 D CA 0.061 54.087 54.000 0.044 0.000 0.895 259 D CB 1.336 42.151 40.800 0.025 0.000 1.046 259 D HN 0.791 nan 8.370 nan 0.000 0.498 260 R N 3.981 124.519 120.500 0.062 0.000 2.075 260 R HA -0.131 4.184 4.340 -0.043 0.000 0.232 260 R C 1.704 178.042 176.300 0.064 0.000 1.126 260 R CA 1.174 57.312 56.100 0.064 0.000 0.963 260 R CB -0.814 29.527 30.300 0.069 0.000 0.858 260 R HN 0.466 nan 8.270 nan 0.000 0.435 261 E N 0.887 121.123 120.200 0.059 0.000 2.072 261 E HA -0.111 4.213 4.350 -0.043 0.000 0.191 261 E C 1.967 178.608 176.600 0.067 0.000 0.985 261 E CA 1.375 57.811 56.400 0.060 0.000 0.801 261 E CB -0.172 29.558 29.700 0.051 0.000 0.750 261 E HN 0.652 nan 8.360 nan 0.000 0.452 262 K N 0.405 120.841 120.400 0.060 0.000 2.057 262 K HA -0.122 4.172 4.320 -0.043 0.000 0.207 262 K C 2.189 178.848 176.600 0.099 0.000 1.049 262 K CA 0.714 57.042 56.287 0.068 0.000 0.931 262 K CB -0.230 32.294 32.500 0.040 0.000 0.714 262 K HN 0.003 nan 8.250 nan 0.000 0.440 263 L N 1.756 123.029 121.223 0.082 0.000 2.056 263 L HA -0.142 4.173 4.340 -0.043 0.000 0.207 263 L C 2.399 179.372 176.870 0.172 0.000 1.078 263 L CA 1.591 56.498 54.840 0.112 0.000 0.749 263 L CB -0.494 41.604 42.059 0.066 0.000 0.901 263 L HN 0.057 nan 8.230 nan 0.000 0.433 264 R N -1.054 119.521 120.500 0.126 0.000 2.091 264 R HA -0.152 4.163 4.340 -0.043 0.000 0.238 264 R C 2.172 178.553 176.300 0.135 0.000 1.136 264 R CA 1.759 57.932 56.100 0.122 0.000 0.959 264 R CB -0.281 30.073 30.300 0.091 0.000 0.856 264 R HN 0.430 nan 8.270 nan 0.000 0.437 265 S N 0.390 116.166 115.700 0.127 0.000 2.368 265 S HA -0.164 4.280 4.470 -0.043 0.000 0.225 265 S C 1.426 176.109 174.600 0.138 0.000 1.030 265 S CA 1.435 59.703 58.200 0.112 0.000 0.999 265 S CB -0.420 62.839 63.200 0.098 0.000 0.844 265 S HN 0.424 nan 8.310 nan 0.000 0.459 266 F N 2.080 122.059 119.950 0.048 0.000 2.102 266 F HA -0.072 4.433 4.527 -0.038 0.000 0.298 266 F C 1.855 177.705 175.800 0.082 0.000 1.105 266 F CA 1.210 59.242 58.000 0.053 0.000 1.239 266 F CB -0.327 38.700 39.000 0.046 0.000 0.991 266 F HN 0.108 nan 8.300 nan 0.000 0.474 267 I N 0.076 120.780 120.570 0.223 0.000 2.179 267 I HA -0.335 3.809 4.170 -0.043 0.000 0.242 267 I C 2.339 178.561 176.117 0.175 0.000 1.088 267 I CA 1.321 62.731 61.300 0.182 0.000 1.357 267 I CB -0.578 37.544 38.000 0.202 0.000 1.051 267 I HN 0.183 nan 8.210 nan 0.000 0.409 268 L N 0.477 121.777 121.223 0.127 0.000 2.083 268 L HA -0.180 4.134 4.340 -0.043 0.000 0.209 268 L C 2.735 179.572 176.870 -0.056 0.000 1.083 268 L CA 1.172 56.055 54.840 0.072 0.000 0.752 268 L CB -0.713 41.383 42.059 0.060 0.000 0.899 268 L HN 0.243 nan 8.230 nan 0.000 0.433 269 A N -1.259 121.499 122.820 -0.102 0.000 2.125 269 A HA -0.176 4.118 4.320 -0.043 0.000 0.219 269 A C 2.170 179.618 177.584 -0.226 0.000 1.156 269 A CA 1.322 53.259 52.037 -0.166 0.000 0.671 269 A CB -0.881 18.011 19.000 -0.181 0.000 0.794 269 A HN 0.569 nan 8.150 nan 0.000 0.459 270 C N -0.101 119.057 119.300 -0.237 0.000 2.618 270 C HA 0.130 4.565 4.460 -0.043 0.000 0.264 270 C C 1.097 175.958 174.990 -0.214 0.000 1.334 270 C CA -0.545 58.359 59.018 -0.191 0.000 1.731 270 C CB -1.494 26.191 27.740 -0.092 0.000 1.852 270 C HN 0.596 nan 8.230 nan 0.000 0.566 271 Q N 1.585 121.157 119.800 -0.380 0.000 2.392 271 Q HA 0.115 4.430 4.340 -0.043 0.000 0.262 271 Q C -0.214 175.610 176.000 -0.294 0.000 1.003 271 Q CA 0.382 55.857 55.803 -0.547 0.000 0.888 271 Q CB 0.514 28.938 28.738 -0.523 0.000 1.260 271 Q HN 0.314 nan 8.270 nan 0.000 0.435 272 D N 1.899 122.142 120.400 -0.261 0.000 2.359 272 D HA 0.026 4.640 4.640 -0.043 0.000 0.230 272 D C 0.068 176.252 176.300 -0.194 0.000 1.118 272 D CA 0.041 53.925 54.000 -0.194 0.000 0.844 272 D CB 0.881 41.573 40.800 -0.181 0.000 1.059 272 D HN 0.528 nan 8.370 nan 0.000 0.493 273 E N 2.171 122.275 120.200 -0.160 0.000 2.338 273 E HA -0.162 4.162 4.350 -0.043 0.000 0.197 273 E C 1.491 178.017 176.600 -0.124 0.000 1.007 273 E CA 1.014 57.325 56.400 -0.148 0.000 0.849 273 E CB 0.467 30.100 29.700 -0.112 0.000 0.774 273 E HN 0.716 nan 8.360 nan 0.000 0.506 274 E N 0.524 120.662 120.200 -0.104 0.000 2.162 274 E HA -0.057 4.267 4.350 -0.043 0.000 0.193 274 E C 1.914 178.473 176.600 -0.068 0.000 0.953 274 E CA 1.115 57.470 56.400 -0.075 0.000 0.849 274 E CB -0.512 29.155 29.700 -0.054 0.000 0.810 274 E HN 0.311 nan 8.360 nan 0.000 0.470 275 T N -3.881 110.623 114.554 -0.084 0.000 3.014 275 T HA 0.448 4.773 4.350 -0.043 0.000 0.250 275 T C 1.482 176.128 174.700 -0.089 0.000 1.060 275 T CA 1.116 63.182 62.100 -0.056 0.000 1.040 275 T CB 0.135 68.969 68.868 -0.056 0.000 0.971 275 T HN 1.580 nan 8.240 nan 0.000 0.497 276 G N 0.346 109.039 108.800 -0.178 0.000 2.828 276 G HA2 0.367 4.301 3.960 -0.043 0.000 0.463 276 G HA3 0.367 4.301 3.960 -0.043 0.000 0.463 276 G C 0.240 174.942 174.900 -0.329 0.000 1.394 276 G CA -0.370 44.599 45.100 -0.218 0.000 0.862 276 G HN 2.012 nan 8.290 nan 0.000 0.540 277 G N -2.132 106.674 108.800 0.011 0.000 2.746 277 G HA2 0.364 4.298 3.960 -0.043 0.000 0.685 277 G HA3 0.364 4.298 3.960 -0.043 0.000 0.685 277 G C -0.500 174.302 174.900 -0.164 0.000 1.350 277 G CA 0.180 45.172 45.100 -0.181 0.000 0.837 277 G HN 1.759 nan 8.290 nan 0.000 0.564 278 F N 0.469 120.318 119.950 -0.168 0.000 2.522 278 F HA 0.798 5.299 4.527 -0.043 0.000 0.324 278 F C 0.912 176.668 175.800 -0.073 0.000 1.077 278 F CA 0.189 58.115 58.000 -0.122 0.000 0.944 278 F CB 2.149 41.066 39.000 -0.138 0.000 1.175 278 F HN 0.942 nan 8.300 nan 0.000 0.468 279 A N 1.044 123.905 122.820 0.069 0.000 2.282 279 A HA 0.438 4.732 4.320 -0.043 0.000 0.324 279 A C 0.700 178.199 177.584 -0.141 0.000 1.119 279 A CA -0.348 51.666 52.037 -0.038 0.000 0.880 279 A CB 0.379 19.335 19.000 -0.072 0.000 1.294 279 A HN 0.764 nan 8.150 nan 0.000 0.493 280 D N -0.315 119.836 120.400 -0.415 0.000 2.144 280 D HA -0.089 4.525 4.640 -0.043 0.000 0.199 280 D C 0.498 176.768 176.300 -0.050 0.000 0.984 280 D CA 1.289 55.040 54.000 -0.415 0.000 0.834 280 D CB 0.020 40.554 40.800 -0.443 0.000 0.955 280 D HN 0.487 nan 8.370 nan 0.000 0.465 281 R N -0.571 119.893 120.500 -0.060 0.000 2.774 281 R HA 0.442 4.756 4.340 -0.043 0.000 0.272 281 R C -2.848 173.386 176.300 -0.111 0.000 1.000 281 R CA -2.134 53.945 56.100 -0.036 0.000 0.906 281 R CB 1.908 32.246 30.300 0.063 0.000 1.227 281 R HN -0.123 nan 8.270 nan 0.000 0.468 282 P HA -0.074 nan 4.420 nan 0.000 0.261 282 P C 0.597 177.845 177.300 -0.086 0.000 1.173 282 P CA 1.443 64.450 63.100 -0.155 0.000 0.760 282 P CB 0.390 31.998 31.700 -0.153 0.000 0.783 283 G N 1.806 110.555 108.800 -0.085 0.000 2.184 283 G HA2 -0.234 3.700 3.960 -0.043 0.000 0.264 283 G HA3 -0.234 3.700 3.960 -0.043 0.000 0.264 283 G C 0.241 175.115 174.900 -0.043 0.000 0.975 283 G CA 0.067 45.132 45.100 -0.058 0.000 0.642 283 G HN 0.481 nan 8.290 nan 0.000 0.536 284 D N -0.420 119.953 120.400 -0.046 0.000 2.411 284 D HA 0.532 5.146 4.640 -0.043 0.000 0.251 284 D C 0.968 177.249 176.300 -0.030 0.000 1.201 284 D CA -0.402 53.579 54.000 -0.030 0.000 0.996 284 D CB 0.358 41.137 40.800 -0.035 0.000 1.101 284 D HN 0.238 nan 8.370 nan 0.000 0.504 285 M N 0.841 120.437 119.600 -0.006 0.000 2.200 285 M HA 0.131 4.586 4.480 -0.043 0.000 0.355 285 M C -0.589 175.722 176.300 0.018 0.000 1.283 285 M CA -0.232 55.075 55.300 0.013 0.000 1.124 285 M CB 0.836 33.466 32.600 0.050 0.000 1.625 285 M HN -0.008 nan 8.290 nan 0.000 0.463 286 V N 4.326 124.236 119.914 -0.007 0.000 3.096 286 V HA 0.155 4.250 4.120 -0.043 0.000 0.306 286 V C -0.361 175.806 176.094 0.122 0.000 1.088 286 V CA 0.384 62.672 62.300 -0.020 0.000 1.129 286 V CB 1.279 32.959 31.823 -0.238 0.000 1.014 286 V HN 1.033 nan 8.190 nan 0.000 0.486 287 D N 2.165 122.685 120.400 0.200 0.000 2.599 287 D HA 0.409 5.023 4.640 -0.043 0.000 0.252 287 D C -2.592 173.854 176.300 0.243 0.000 1.232 287 D CA -1.443 52.735 54.000 0.297 0.000 0.819 287 D CB 1.611 42.590 40.800 0.297 0.000 1.401 287 D HN 0.131 nan 8.370 nan 0.000 0.429 288 P HA -0.032 nan 4.420 nan 0.000 0.218 288 P C 1.001 178.232 177.300 -0.115 0.000 1.149 288 P CA 0.638 63.716 63.100 -0.036 0.000 0.817 288 P CB -0.006 31.519 31.700 -0.291 0.000 0.785 289 F N 0.175 119.915 119.950 -0.351 0.000 2.051 289 F HA -0.239 4.261 4.527 -0.044 0.000 0.296 289 F C 2.126 177.505 175.800 -0.702 0.000 1.122 289 F CA 1.876 59.337 58.000 -0.897 0.000 1.201 289 F CB -0.772 37.647 39.000 -0.969 0.000 0.978 289 F HN -0.011 nan 8.300 nan 0.000 0.472 290 H N -1.051 118.013 119.070 -0.011 0.000 2.457 290 H HA -0.067 4.462 4.556 -0.044 0.000 0.294 290 H C 2.149 177.325 175.328 -0.255 0.000 1.064 290 H CA 1.645 57.656 56.048 -0.062 0.000 1.330 290 H CB -0.496 29.343 29.762 0.127 0.000 1.395 290 H HN 0.238 nan 8.280 nan 0.000 0.541 291 T N 1.045 115.530 114.554 -0.115 0.000 2.674 291 T HA -0.155 4.169 4.350 -0.043 0.000 0.265 291 T C 2.037 176.418 174.700 -0.532 0.000 1.039 291 T CA 1.222 63.215 62.100 -0.179 0.000 1.150 291 T CB -0.380 68.524 68.868 0.061 0.000 0.864 291 T HN 0.141 nan 8.240 nan 0.000 0.427 292 L N 0.702 121.529 121.223 -0.661 0.000 1.989 292 L HA -0.051 4.263 4.340 -0.043 0.000 0.211 292 L C 1.957 178.201 176.870 -1.043 0.000 1.071 292 L CA 1.913 56.200 54.840 -0.921 0.000 0.749 292 L CB -0.974 40.327 42.059 -1.263 0.000 0.890 292 L HN 0.162 nan 8.230 nan 0.000 0.431 293 F N 0.040 119.487 119.950 -0.837 0.000 2.259 293 F HA 0.080 4.582 4.527 -0.042 0.000 0.298 293 F C 2.463 177.908 175.800 -0.592 0.000 1.088 293 F CA 0.869 58.378 58.000 -0.818 0.000 1.358 293 F CB -1.600 36.815 39.000 -0.975 0.000 1.040 293 F HN 0.182 nan 8.300 nan 0.000 0.505 294 G N 0.685 109.129 108.800 -0.593 0.000 2.433 294 G HA2 -0.189 3.745 3.960 -0.043 0.000 0.216 294 G HA3 -0.189 3.745 3.960 -0.043 0.000 0.216 294 G C 1.769 176.205 174.900 -0.774 0.000 1.186 294 G CA 0.751 45.343 45.100 -0.846 0.000 0.779 294 G HN 0.180 nan 8.290 nan 0.000 0.543 295 I N 1.816 121.883 120.570 -0.838 0.000 2.226 295 I HA -0.133 4.011 4.170 -0.043 0.000 0.245 295 I C 3.264 179.205 176.117 -0.293 0.000 1.100 295 I CA 1.327 62.344 61.300 -0.471 0.000 1.374 295 I CB -1.183 36.584 38.000 -0.388 0.000 1.057 295 I HN 0.268 nan 8.210 nan 0.000 0.413 296 A N 0.922 123.531 122.820 -0.352 0.000 1.902 296 A HA -0.087 4.208 4.320 -0.043 0.000 0.217 296 A C 2.505 180.120 177.584 0.053 0.000 1.181 296 A CA 1.774 53.674 52.037 -0.229 0.000 0.623 296 A CB -1.301 17.343 19.000 -0.593 0.000 0.818 296 A HN 0.424 nan 8.150 nan 0.000 0.443 297 G N 0.027 108.857 108.800 0.050 0.000 2.446 297 G HA2 -0.210 3.724 3.960 -0.043 0.000 0.217 297 G HA3 -0.210 3.724 3.960 -0.043 0.000 0.217 297 G C 1.548 176.477 174.900 0.048 0.000 1.168 297 G CA 1.104 46.262 45.100 0.097 0.000 0.771 297 G HN 0.439 nan 8.290 nan 0.000 0.551 298 L N 0.633 121.851 121.223 -0.010 0.000 2.079 298 L HA -0.114 4.200 4.340 -0.043 0.000 0.210 298 L C 3.111 180.000 176.870 0.031 0.000 1.081 298 L CA 1.337 56.187 54.840 0.016 0.000 0.752 298 L CB -0.421 41.643 42.059 0.009 0.000 0.896 298 L HN 0.371 nan 8.230 nan 0.000 0.433 299 S N 0.102 115.815 115.700 0.023 0.000 2.368 299 S HA -0.133 4.311 4.470 -0.043 0.000 0.225 299 S C 2.022 176.664 174.600 0.070 0.000 1.030 299 S CA 1.038 59.263 58.200 0.041 0.000 0.999 299 S CB -0.189 63.029 63.200 0.030 0.000 0.844 299 S HN 0.311 nan 8.310 nan 0.000 0.459 300 L N 0.909 122.193 121.223 0.102 0.000 2.079 300 L HA -0.069 4.245 4.340 -0.043 0.000 0.210 300 L C 2.088 178.996 176.870 0.063 0.000 1.081 300 L CA 1.088 55.984 54.840 0.094 0.000 0.752 300 L CB -0.439 41.675 42.059 0.093 0.000 0.896 300 L HN 0.367 nan 8.230 nan 0.000 0.433 301 L N -0.480 120.778 121.223 0.060 0.000 2.610 301 L HA 0.065 4.379 4.340 -0.043 0.000 0.232 301 L C 1.194 178.095 176.870 0.053 0.000 1.149 301 L CA 0.554 55.427 54.840 0.055 0.000 0.872 301 L CB -0.444 41.650 42.059 0.058 0.000 0.992 301 L HN 0.499 nan 8.230 nan 0.000 0.447 302 G N 0.798 109.629 108.800 0.051 0.000 2.164 302 G HA2 -0.242 3.692 3.960 -0.043 0.000 0.212 302 G HA3 -0.242 3.692 3.960 -0.043 0.000 0.212 302 G C -0.045 174.881 174.900 0.043 0.000 1.031 302 G CA -0.153 44.975 45.100 0.046 0.000 0.730 302 G HN 0.322 nan 8.290 nan 0.000 0.501 303 E N 0.364 120.591 120.200 0.044 0.000 2.299 303 E HA 0.572 4.897 4.350 -0.043 0.000 0.272 303 E C 1.403 178.026 176.600 0.038 0.000 1.043 303 E CA 1.052 57.478 56.400 0.043 0.000 0.895 303 E CB 0.509 30.237 29.700 0.047 0.000 1.011 303 E HN 0.717 nan 8.360 nan 0.000 0.432 304 E N 3.867 124.089 120.200 0.037 0.000 2.204 304 E HA -0.214 4.111 4.350 -0.043 0.000 0.194 304 E C 1.419 178.039 176.600 0.033 0.000 0.989 304 E CA 1.720 58.140 56.400 0.033 0.000 0.824 304 E CB -0.638 29.080 29.700 0.031 0.000 0.756 304 E HN 0.774 nan 8.360 nan 0.000 0.477 305 Q N -0.987 118.835 119.800 0.036 0.000 2.482 305 Q HA 0.285 4.599 4.340 -0.043 0.000 0.209 305 Q C 0.027 176.047 176.000 0.034 0.000 0.961 305 Q CA 0.084 55.910 55.803 0.037 0.000 0.945 305 Q CB 0.168 28.933 28.738 0.045 0.000 1.012 305 Q HN 0.549 nan 8.270 nan 0.000 0.515 306 I N 0.665 121.253 120.570 0.029 0.000 2.509 306 I HA 0.242 4.386 4.170 -0.043 0.000 0.293 306 I C -0.299 175.828 176.117 0.016 0.000 1.020 306 I CA -1.028 60.282 61.300 0.017 0.000 1.088 306 I CB 1.932 39.936 38.000 0.007 0.000 1.267 306 I HN -0.153 nan 8.210 nan 0.000 0.430 307 K N 5.236 125.641 120.400 0.009 0.000 2.355 307 K HA 0.216 4.510 4.320 -0.043 0.000 0.270 307 K C -2.389 174.225 176.600 0.023 0.000 1.003 307 K CA -1.305 54.991 56.287 0.015 0.000 0.957 307 K CB 0.022 32.528 32.500 0.009 0.000 0.939 307 K HN 0.216 nan 8.250 nan 0.000 0.482 308 P HA -0.052 nan 4.420 nan 0.000 0.265 308 P C -0.865 176.475 177.300 0.067 0.000 1.193 308 P CA -0.112 63.020 63.100 0.054 0.000 0.765 308 P CB 0.644 32.376 31.700 0.055 0.000 0.823 309 V N 3.082 123.055 119.914 0.099 0.000 2.513 309 V HA 0.377 4.471 4.120 -0.043 0.000 0.299 309 V C -0.025 176.202 176.094 0.221 0.000 1.035 309 V CA -0.605 61.775 62.300 0.133 0.000 0.889 309 V CB 1.807 33.697 31.823 0.113 0.000 0.988 309 V HN 0.581 nan 8.190 nan 0.000 0.440 310 S N 8.127 123.982 115.700 0.258 0.000 2.510 310 S HA 0.327 4.771 4.470 -0.043 0.000 0.279 310 S C -1.183 173.702 174.600 0.476 0.000 1.284 310 S CA -0.653 57.746 58.200 0.331 0.000 1.059 310 S CB 1.163 64.595 63.200 0.387 0.000 0.901 310 S HN 0.775 nan 8.310 nan 0.000 0.491 311 P HA -0.036 nan 4.420 nan 0.000 0.223 311 P C 1.296 178.814 177.300 0.363 0.000 1.151 311 P CA 0.562 63.825 63.100 0.272 0.000 0.787 311 P CB 0.060 31.794 31.700 0.058 0.000 0.788 312 V N -1.471 118.636 119.914 0.322 0.000 2.426 312 V HA -0.038 4.057 4.120 -0.043 0.000 0.242 312 V C 2.082 178.333 176.094 0.262 0.000 1.036 312 V CA 1.554 63.945 62.300 0.152 0.000 1.044 312 V CB -1.088 30.694 31.823 -0.068 0.000 0.688 312 V HN -0.072 nan 8.190 nan 0.000 0.462 313 F N -1.301 118.942 119.950 0.489 0.000 2.721 313 F HA 0.307 4.809 4.527 -0.042 0.000 0.301 313 F C 1.384 177.469 175.800 0.474 0.000 1.096 313 F CA 0.156 58.437 58.000 0.467 0.000 1.308 313 F CB -0.092 39.066 39.000 0.263 0.000 1.086 313 F HN 0.141 nan 8.300 nan 0.000 0.587 314 C N 2.373 122.050 119.300 0.628 0.000 3.727 314 C HA -0.228 4.207 4.460 -0.043 0.000 0.293 314 C C -0.066 175.045 174.990 0.203 0.000 1.339 314 C CA 0.105 59.262 59.018 0.232 0.000 2.150 314 C CB -2.392 25.348 27.740 0.000 0.000 1.383 314 C HN 0.437 nan 8.230 nan 0.000 0.614 315 M N 1.029 120.765 119.600 0.226 0.000 2.575 315 M HA 0.480 4.934 4.480 -0.043 0.000 0.284 315 M C -2.488 173.867 176.300 0.092 0.000 1.253 315 M CA -1.753 53.633 55.300 0.144 0.000 0.861 315 M CB 1.944 34.652 32.600 0.181 0.000 1.733 315 M HN -0.121 nan 8.290 nan 0.000 0.462 316 P HA -0.021 nan 4.420 nan 0.000 0.264 316 P C 0.025 177.357 177.300 0.054 0.000 1.193 316 P CA 0.270 63.389 63.100 0.031 0.000 0.763 316 P CB 0.435 32.137 31.700 0.004 0.000 0.810 317 E N 3.383 123.624 120.200 0.070 0.000 2.130 317 E HA -0.248 4.077 4.350 -0.043 0.000 0.196 317 E C 1.567 178.192 176.600 0.042 0.000 0.998 317 E CA 1.588 58.031 56.400 0.072 0.000 0.806 317 E CB -0.087 29.660 29.700 0.078 0.000 0.738 317 E HN 0.693 nan 8.360 nan 0.000 0.459 318 E N 0.481 120.700 120.200 0.031 0.000 2.153 318 E HA -0.129 4.195 4.350 -0.043 0.000 0.194 318 E C 2.128 178.734 176.600 0.010 0.000 0.988 318 E CA 1.233 57.645 56.400 0.020 0.000 0.811 318 E CB -0.324 29.388 29.700 0.020 0.000 0.746 318 E HN 0.013 nan 8.360 nan 0.000 0.466 319 V N 1.483 121.400 119.914 0.004 0.000 2.307 319 V HA -0.222 3.873 4.120 -0.043 0.000 0.245 319 V C 2.421 178.493 176.094 -0.037 0.000 1.045 319 V CA 1.537 63.828 62.300 -0.013 0.000 1.024 319 V CB -0.430 31.382 31.823 -0.018 0.000 0.651 319 V HN 0.267 nan 8.190 nan 0.000 0.449 320 L N -0.279 120.919 121.223 -0.042 0.000 2.093 320 L HA -0.212 4.102 4.340 -0.043 0.000 0.208 320 L C 2.629 179.472 176.870 -0.045 0.000 1.085 320 L CA 1.712 56.501 54.840 -0.084 0.000 0.755 320 L CB -0.581 41.440 42.059 -0.063 0.000 0.904 320 L HN 0.412 nan 8.230 nan 0.000 0.435 321 Q N 0.374 120.168 119.800 -0.009 0.000 2.061 321 Q HA -0.269 4.045 4.340 -0.043 0.000 0.204 321 Q C 2.446 178.441 176.000 -0.007 0.000 0.984 321 Q CA 1.540 57.343 55.803 0.001 0.000 0.846 321 Q CB -0.099 28.647 28.738 0.013 0.000 0.902 321 Q HN 0.311 nan 8.270 nan 0.000 0.421 322 R N 0.377 120.872 120.500 -0.009 0.000 2.091 322 R HA -0.141 4.173 4.340 -0.043 0.000 0.238 322 R C 1.986 178.277 176.300 -0.016 0.000 1.136 322 R CA 1.897 57.993 56.100 -0.007 0.000 0.959 322 R CB -0.263 30.035 30.300 -0.002 0.000 0.856 322 R HN 0.398 nan 8.270 nan 0.000 0.437 323 V N -1.534 118.358 119.914 -0.036 0.000 3.649 323 V HA 0.117 4.211 4.120 -0.043 0.000 0.275 323 V C 0.348 176.415 176.094 -0.045 0.000 1.281 323 V CA 0.641 62.913 62.300 -0.046 0.000 1.143 323 V CB -0.703 31.073 31.823 -0.077 0.000 0.892 323 V HN 0.447 nan 8.190 nan 0.000 0.441 324 N N -0.244 118.436 118.700 -0.034 0.000 2.754 324 N HA -0.192 4.522 4.740 -0.043 0.000 0.248 324 N C -0.488 175.008 175.510 -0.023 0.000 1.093 324 N CA 1.001 54.040 53.050 -0.019 0.000 0.699 324 N CB -1.446 37.035 38.487 -0.010 0.000 1.016 324 N HN 0.813 nan 8.380 nan 0.000 0.552 325 V N 0.838 120.723 119.914 -0.049 0.000 2.289 325 V HA 0.494 4.589 4.120 -0.043 0.000 0.272 325 V C -0.638 175.465 176.094 0.015 0.000 1.026 325 V CA -0.226 62.049 62.300 -0.041 0.000 0.807 325 V CB 1.041 32.783 31.823 -0.135 0.000 1.044 325 V HN 0.246 nan 8.190 nan 0.000 0.443 326 Q N 6.618 126.463 119.800 0.076 0.000 2.891 326 Q HA 0.421 4.735 4.340 -0.043 0.000 0.242 326 Q C -2.577 173.496 176.000 0.121 0.000 0.959 326 Q CA -1.580 54.295 55.803 0.120 0.000 0.707 326 Q CB 1.825 30.610 28.738 0.078 0.000 1.283 326 Q HN 0.620 nan 8.270 nan 0.000 0.480 327 P HA -0.059 nan 4.420 nan 0.000 0.266 327 P C -0.390 176.957 177.300 0.079 0.000 1.195 327 P CA 0.090 63.254 63.100 0.107 0.000 0.768 327 P CB 0.681 32.443 31.700 0.103 0.000 0.838 328 E N 1.981 122.214 120.200 0.055 0.000 2.360 328 E HA 0.151 4.475 4.350 -0.043 0.000 0.269 328 E C 0.022 176.646 176.600 0.040 0.000 1.022 328 E CA -0.123 56.304 56.400 0.045 0.000 0.887 328 E CB 0.504 30.226 29.700 0.036 0.000 0.990 328 E HN 0.360 nan 8.360 nan 0.000 0.426 329 L N 1.582 122.826 121.223 0.035 0.000 2.397 329 L HA 0.260 4.574 4.340 -0.043 0.000 0.266 329 L C 1.589 178.470 176.870 0.019 0.000 1.040 329 L CA -0.793 54.061 54.840 0.024 0.000 0.800 329 L CB 0.585 42.657 42.059 0.022 0.000 1.324 329 L HN 0.332 nan 8.230 nan 0.000 0.469 330 V N -0.551 119.367 119.914 0.008 0.000 2.270 330 V HA -0.088 4.006 4.120 -0.043 0.000 0.245 330 V C 0.666 176.759 176.094 -0.002 0.000 1.043 330 V CA 1.676 63.980 62.300 0.006 0.000 1.014 330 V CB -0.067 31.753 31.823 -0.005 0.000 0.645 330 V HN 0.989 nan 8.190 nan 0.000 0.447 331 S N 0.000 115.692 115.700 -0.014 0.000 2.498 331 S HA 0.000 4.444 4.470 -0.043 0.000 0.327 331 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 331 S CB 0.000 63.187 63.200 -0.022 0.000 0.593 331 S HN 0.000 nan 8.310 nan 0.000 0.517