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 2xxj_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKVGIVGSGM VGSATAYALA LLGVAREVVL VDLDRKLAQA HAEDILHATP DATA SEQUENCE FAHPVWVWAG SYGDLEGARA VVLAAGVAQR PGETRLQLLD RNAQVFAQVV DATA SEQUENCE PRVLEAAPEA VLLVATNPVD VMTQVAYALS GLPPGRVVGS GTILDTARFR DATA SEQUENCE ALLAEYLRVA PQSVHAYVLG EHGDSEVLVW SSAQVGGVPL LEFAEARGRA DATA SEQUENCE LSPEDRARID EGVRRAAYRI IEGKGATYYG IGAGLARLVR AILTDEKGVY DATA SEQUENCE TVSAFTPEVA GVLEVSLSLP RILGAGGVAG TVYPSLSPEE RAALRRSAEI DATA SEQUENCE LKEAAFALGF 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 0.000 176.340 176.300 0.067 0.000 1.140 1 M CA 0.000 55.332 55.300 0.053 0.000 0.988 1 M CB 0.000 32.616 32.600 0.027 0.000 1.302 2 K N 1.647 122.081 120.400 0.057 0.000 2.324 2 K HA 0.835 5.155 4.320 0.001 0.000 0.253 2 K C -1.994 174.610 176.600 0.007 0.000 0.932 2 K CA -0.574 55.746 56.287 0.055 0.000 0.799 2 K CB 2.113 34.662 32.500 0.083 0.000 1.154 2 K HN 0.550 nan 8.250 nan 0.000 0.425 3 V N 2.252 122.152 119.914 -0.023 0.000 2.604 3 V HA 0.569 4.690 4.120 0.001 0.000 0.305 3 V C 0.242 176.278 176.094 -0.096 0.000 1.043 3 V CA -0.817 61.453 62.300 -0.049 0.000 0.888 3 V CB 1.745 33.540 31.823 -0.046 0.000 0.995 3 V HN 0.938 nan 8.190 nan 0.000 0.429 4 G N 3.489 112.234 108.800 -0.092 0.000 2.400 4 G HA2 0.790 4.751 3.960 0.001 0.000 0.333 4 G HA3 0.790 4.751 3.960 0.001 0.000 0.333 4 G C -1.080 173.755 174.900 -0.108 0.000 1.143 4 G CA -0.560 44.465 45.100 -0.125 0.000 0.914 4 G HN 0.606 nan 8.290 nan 0.000 0.480 5 I N 1.493 121.985 120.570 -0.131 0.000 2.468 5 I HA 0.200 4.371 4.170 0.001 0.000 0.284 5 I C -0.592 175.452 176.117 -0.121 0.000 1.038 5 I CA -0.801 60.433 61.300 -0.110 0.000 1.083 5 I CB 2.344 40.279 38.000 -0.108 0.000 1.223 5 I HN 0.059 nan 8.210 nan 0.000 0.443 6 V N 5.420 125.275 119.914 -0.099 0.000 2.364 6 V HA 0.767 4.888 4.120 0.001 0.000 0.272 6 V C 0.544 176.590 176.094 -0.080 0.000 1.036 6 V CA -0.316 61.924 62.300 -0.100 0.000 0.880 6 V CB 0.787 32.578 31.823 -0.053 0.000 0.991 6 V HN 1.038 nan 8.190 nan 0.000 0.460 7 G N 3.494 112.243 108.800 -0.084 0.000 3.373 7 G HA2 -0.091 3.870 3.960 0.001 0.000 0.685 7 G HA3 -0.091 3.870 3.960 0.001 0.000 0.685 7 G C -0.134 174.717 174.900 -0.080 0.000 1.166 7 G CA -0.139 44.927 45.100 -0.057 0.000 1.063 7 G HN 0.832 nan 8.290 nan 0.000 0.481 8 S N 1.481 117.137 115.700 -0.074 0.000 2.449 8 S HA 0.593 5.063 4.470 0.001 0.000 0.237 8 S C 1.388 175.920 174.600 -0.114 0.000 1.214 8 S CA 0.813 58.950 58.200 -0.106 0.000 1.226 8 S CB -0.589 62.594 63.200 -0.028 0.000 0.904 8 S HN 1.588 nan 8.310 nan 0.000 0.490 9 G N 1.405 110.133 108.800 -0.121 0.000 2.494 9 G HA2 0.304 4.264 3.960 0.001 0.000 0.270 9 G HA3 0.304 4.264 3.960 0.001 0.000 0.270 9 G C 1.095 175.848 174.900 -0.245 0.000 1.423 9 G CA -0.361 44.671 45.100 -0.113 0.000 1.055 9 G HN 0.358 nan 8.290 nan 0.000 0.536 10 M N -0.762 118.686 119.600 -0.253 0.000 2.175 10 M HA -0.050 4.431 4.480 0.001 0.000 0.264 10 M C 2.705 178.825 176.300 -0.301 0.000 1.063 10 M CA 0.771 55.800 55.300 -0.452 0.000 1.119 10 M CB -1.283 30.848 32.600 -0.782 0.000 1.377 10 M HN 0.226 nan 8.290 nan 0.000 0.415 11 V N 0.160 119.993 119.914 -0.136 0.000 2.307 11 V HA -0.165 3.956 4.120 0.001 0.000 0.245 11 V C 2.640 178.690 176.094 -0.073 0.000 1.045 11 V CA 2.080 64.357 62.300 -0.039 0.000 1.024 11 V CB -1.683 30.140 31.823 0.000 0.000 0.651 11 V HN 0.535 nan 8.190 nan 0.000 0.449 12 G N 0.287 109.019 108.800 -0.115 0.000 2.446 12 G HA2 -0.299 3.661 3.960 0.001 0.000 0.217 12 G HA3 -0.299 3.661 3.960 0.001 0.000 0.217 12 G C 1.888 176.687 174.900 -0.168 0.000 1.168 12 G CA 1.532 46.557 45.100 -0.126 0.000 0.771 12 G HN 0.642 nan 8.290 nan 0.000 0.551 13 S N 1.008 116.520 115.700 -0.312 0.000 2.387 13 S HA 0.255 4.726 4.470 0.001 0.000 0.226 13 S C 2.591 177.113 174.600 -0.131 0.000 1.026 13 S CA 1.334 59.307 58.200 -0.379 0.000 0.972 13 S CB -0.364 62.220 63.200 -1.027 0.000 0.814 13 S HN 0.578 nan 8.310 nan 0.000 0.477 14 A N 1.849 124.624 122.820 -0.075 0.000 1.933 14 A HA -0.007 4.314 4.320 0.001 0.000 0.218 14 A C 2.391 180.069 177.584 0.157 0.000 1.175 14 A CA 1.995 54.111 52.037 0.132 0.000 0.628 14 A CB -1.634 17.483 19.000 0.195 0.000 0.814 14 A HN 0.559 nan 8.150 nan 0.000 0.444 15 T N 0.387 114.978 114.554 0.062 0.000 2.708 15 T HA -0.053 4.297 4.350 0.001 0.000 0.266 15 T C 2.242 176.968 174.700 0.043 0.000 1.037 15 T CA 1.683 63.808 62.100 0.041 0.000 1.146 15 T CB -0.477 68.389 68.868 -0.004 0.000 0.865 15 T HN 0.599 nan 8.240 nan 0.000 0.435 16 A N 0.461 123.298 122.820 0.028 0.000 1.902 16 A HA -0.109 4.211 4.320 0.001 0.000 0.217 16 A C 2.128 179.782 177.584 0.117 0.000 1.181 16 A CA 1.522 53.579 52.037 0.034 0.000 0.623 16 A CB -1.009 17.988 19.000 -0.004 0.000 0.818 16 A HN 0.548 nan 8.150 nan 0.000 0.443 17 Y N 0.580 120.887 120.300 0.012 0.000 2.181 17 Y HA -0.065 4.485 4.550 0.000 0.000 0.288 17 Y C 2.696 178.627 175.900 0.051 0.000 1.146 17 Y CA 0.939 59.067 58.100 0.047 0.000 1.164 17 Y CB -0.675 37.832 38.460 0.078 0.000 0.982 17 Y HN 0.311 nan 8.280 nan 0.000 0.515 18 A N 0.139 123.011 122.820 0.087 0.000 1.877 18 A HA -0.157 4.163 4.320 0.001 0.000 0.216 18 A C 2.356 179.914 177.584 -0.043 0.000 1.186 18 A CA 1.748 53.772 52.037 -0.021 0.000 0.620 18 A CB -1.194 17.831 19.000 0.042 0.000 0.822 18 A HN 0.514 nan 8.150 nan 0.000 0.443 19 L N -0.718 120.498 121.223 -0.012 0.000 2.043 19 L HA -0.284 4.057 4.340 0.001 0.000 0.212 19 L C 3.110 179.960 176.870 -0.034 0.000 1.075 19 L CA 1.362 56.185 54.840 -0.027 0.000 0.752 19 L CB -0.595 41.453 42.059 -0.019 0.000 0.891 19 L HN 0.473 nan 8.230 nan 0.000 0.432 20 A N -0.067 122.741 122.820 -0.019 0.000 1.855 20 A HA -0.130 4.191 4.320 0.001 0.000 0.215 20 A C 2.209 179.784 177.584 -0.016 0.000 1.191 20 A CA 1.277 53.310 52.037 -0.007 0.000 0.613 20 A CB -0.700 18.322 19.000 0.038 0.000 0.829 20 A HN 0.349 nan 8.150 nan 0.000 0.442 21 L N -0.673 120.479 121.223 -0.118 0.000 2.131 21 L HA -0.106 4.235 4.340 0.001 0.000 0.210 21 L C 2.071 178.977 176.870 0.061 0.000 1.092 21 L CA 0.859 55.645 54.840 -0.090 0.000 0.759 21 L CB -0.471 41.414 42.059 -0.291 0.000 0.903 21 L HN 0.358 nan 8.230 nan 0.000 0.435 22 L N -0.398 120.818 121.223 -0.011 0.000 2.591 22 L HA 0.151 4.492 4.340 0.001 0.000 0.228 22 L C 1.316 178.076 176.870 -0.183 0.000 1.133 22 L CA 0.296 55.118 54.840 -0.029 0.000 0.880 22 L CB -0.456 41.572 42.059 -0.051 0.000 1.033 22 L HN 0.419 nan 8.230 nan 0.000 0.450 23 G N 0.383 109.077 108.800 -0.177 0.000 2.323 23 G HA2 -0.248 3.712 3.960 0.001 0.000 0.292 23 G HA3 -0.248 3.712 3.960 0.001 0.000 0.292 23 G C 0.724 175.477 174.900 -0.246 0.000 1.040 23 G CA 0.418 45.306 45.100 -0.352 0.000 0.942 23 G HN 0.162 nan 8.290 nan 0.000 0.506 24 V N -0.831 119.000 119.914 -0.138 0.000 2.427 24 V HA 0.319 4.440 4.120 0.001 0.000 0.248 24 V C 1.788 177.839 176.094 -0.072 0.000 1.051 24 V CA 2.454 64.696 62.300 -0.098 0.000 1.048 24 V CB -0.393 31.389 31.823 -0.068 0.000 0.666 24 V HN 1.540 nan 8.190 nan 0.000 0.456 25 A N -1.025 121.761 122.820 -0.057 0.000 2.498 25 A HA 0.712 5.032 4.320 0.001 0.000 0.298 25 A C 0.540 178.118 177.584 -0.010 0.000 1.075 25 A CA -0.584 51.439 52.037 -0.024 0.000 0.714 25 A CB 1.540 20.534 19.000 -0.010 0.000 1.299 25 A HN -0.006 nan 8.150 nan 0.000 0.407 26 R N 0.228 120.741 120.500 0.022 0.000 2.153 26 R HA 0.092 4.433 4.340 0.001 0.000 0.218 26 R C -0.229 176.151 176.300 0.133 0.000 1.072 26 R CA 1.628 57.751 56.100 0.037 0.000 0.990 26 R CB 0.089 30.436 30.300 0.079 0.000 0.889 26 R HN 0.779 nan 8.270 nan 0.000 0.452 27 E N -0.612 119.695 120.200 0.178 0.000 2.246 27 E HA 0.346 4.696 4.350 0.001 0.000 0.266 27 E C -1.614 175.043 176.600 0.095 0.000 0.880 27 E CA -0.779 55.795 56.400 0.290 0.000 0.762 27 E CB 2.790 32.725 29.700 0.392 0.000 1.180 27 E HN -0.181 nan 8.360 nan 0.000 0.416 28 V N 3.339 123.272 119.914 0.032 0.000 2.443 28 V HA 0.307 4.427 4.120 0.001 0.000 0.293 28 V C -0.512 175.360 176.094 -0.370 0.000 1.021 28 V CA -0.813 61.414 62.300 -0.121 0.000 0.848 28 V CB 1.745 33.540 31.823 -0.045 0.000 0.998 28 V HN 0.425 nan 8.190 nan 0.000 0.424 29 V N 6.523 126.134 119.914 -0.506 0.000 2.384 29 V HA 0.492 4.612 4.120 0.001 0.000 0.287 29 V C -0.158 175.679 176.094 -0.429 0.000 1.020 29 V CA -0.515 61.325 62.300 -0.767 0.000 0.850 29 V CB 1.687 33.004 31.823 -0.844 0.000 0.987 29 V HN 0.639 nan 8.190 nan 0.000 0.436 30 L N 5.382 126.385 121.223 -0.367 0.000 2.295 30 L HA 0.631 4.971 4.340 0.001 0.000 0.285 30 L C -0.627 176.106 176.870 -0.228 0.000 1.035 30 L CA -0.594 54.109 54.840 -0.227 0.000 0.806 30 L CB 1.828 43.803 42.059 -0.139 0.000 1.214 30 L HN 0.383 nan 8.230 nan 0.000 0.426 31 V N 2.369 122.150 119.914 -0.222 0.000 2.407 31 V HA 0.488 4.609 4.120 0.001 0.000 0.291 31 V C -0.724 175.237 176.094 -0.222 0.000 1.018 31 V CA -0.530 61.607 62.300 -0.273 0.000 0.842 31 V CB 1.771 33.341 31.823 -0.422 0.000 0.996 31 V HN 0.679 nan 8.190 nan 0.000 0.426 32 D N 2.925 123.220 120.400 -0.174 0.000 2.859 32 D HA 0.335 4.975 4.640 0.001 0.000 0.223 32 D C 0.690 176.936 176.300 -0.090 0.000 1.218 32 D CA -0.601 53.332 54.000 -0.112 0.000 0.850 32 D CB 2.910 43.675 40.800 -0.060 0.000 1.656 32 D HN 0.352 nan 8.370 nan 0.000 0.484 33 L N 1.389 122.578 121.223 -0.057 0.000 2.043 33 L HA -0.156 4.185 4.340 0.001 0.000 0.212 33 L C 0.931 177.789 176.870 -0.020 0.000 1.075 33 L CA 1.269 56.093 54.840 -0.026 0.000 0.752 33 L CB 0.053 42.115 42.059 0.004 0.000 0.891 33 L HN 0.436 nan 8.230 nan 0.000 0.432 34 D N -0.032 120.358 120.400 -0.016 0.000 2.489 34 D HA -0.050 4.591 4.640 0.001 0.000 0.237 34 D C 1.292 177.582 176.300 -0.017 0.000 1.212 34 D CA 0.069 54.062 54.000 -0.012 0.000 1.058 34 D CB 0.489 41.285 40.800 -0.006 0.000 1.098 34 D HN 0.012 nan 8.370 nan 0.000 0.509 35 R N 2.400 122.890 120.500 -0.018 0.000 2.105 35 R HA -0.127 4.213 4.340 0.001 0.000 0.239 35 R C 1.711 178.005 176.300 -0.011 0.000 1.135 35 R CA 0.914 57.003 56.100 -0.017 0.000 0.967 35 R CB -0.074 30.220 30.300 -0.011 0.000 0.861 35 R HN 0.473 nan 8.270 nan 0.000 0.442 36 K N 0.374 120.767 120.400 -0.011 0.000 2.148 36 K HA -0.117 4.204 4.320 0.001 0.000 0.204 36 K C 2.054 178.636 176.600 -0.029 0.000 1.050 36 K CA 0.701 56.978 56.287 -0.016 0.000 0.942 36 K CB -0.216 32.273 32.500 -0.017 0.000 0.724 36 K HN 0.018 nan 8.250 nan 0.000 0.446 37 L N 1.115 122.324 121.223 -0.024 0.000 2.005 37 L HA -0.097 4.244 4.340 0.001 0.000 0.207 37 L C 2.231 179.110 176.870 0.015 0.000 1.072 37 L CA 1.871 56.696 54.840 -0.026 0.000 0.744 37 L CB -0.729 41.334 42.059 0.007 0.000 0.895 37 L HN 0.073 nan 8.230 nan 0.000 0.433 38 A N -1.050 121.785 122.820 0.026 0.000 1.908 38 A HA -0.266 4.055 4.320 0.001 0.000 0.218 38 A C 2.216 179.817 177.584 0.029 0.000 1.181 38 A CA 1.923 53.980 52.037 0.033 0.000 0.627 38 A CB -0.686 18.299 19.000 -0.024 0.000 0.818 38 A HN 0.686 nan 8.150 nan 0.000 0.445 39 Q N -0.848 118.958 119.800 0.010 0.000 2.124 39 Q HA -0.149 4.192 4.340 0.001 0.000 0.202 39 Q C 2.451 178.449 176.000 -0.002 0.000 0.977 39 Q CA 1.401 57.215 55.803 0.019 0.000 0.850 39 Q CB -0.360 28.389 28.738 0.018 0.000 0.901 39 Q HN 0.708 nan 8.270 nan 0.000 0.429 40 A N 0.632 123.425 122.820 -0.045 0.000 1.898 40 A HA -0.198 4.123 4.320 0.001 0.000 0.216 40 A C 1.765 179.272 177.584 -0.129 0.000 1.181 40 A CA 1.252 53.227 52.037 -0.103 0.000 0.620 40 A CB -0.658 18.242 19.000 -0.166 0.000 0.819 40 A HN 0.347 nan 8.150 nan 0.000 0.442 41 H N -0.289 118.745 119.070 -0.059 0.000 2.353 41 H HA -0.045 4.512 4.556 0.001 0.000 0.300 41 H C 2.581 177.872 175.328 -0.063 0.000 1.090 41 H CA 1.478 57.484 56.048 -0.070 0.000 1.327 41 H CB -0.509 29.210 29.762 -0.073 0.000 1.383 41 H HN 0.510 nan 8.280 nan 0.000 0.508 42 A N 1.225 124.092 122.820 0.078 0.000 1.902 42 A HA -0.179 4.142 4.320 0.001 0.000 0.217 42 A C 2.346 179.924 177.584 -0.010 0.000 1.181 42 A CA 1.658 53.724 52.037 0.047 0.000 0.623 42 A CB -0.356 18.680 19.000 0.061 0.000 0.818 42 A HN 0.470 nan 8.150 nan 0.000 0.443 43 E N -0.622 119.532 120.200 -0.077 0.000 2.051 43 E HA -0.222 4.129 4.350 0.001 0.000 0.192 43 E C 1.774 177.981 176.600 -0.655 0.000 0.991 43 E CA 1.147 57.370 56.400 -0.296 0.000 0.799 43 E CB -0.240 29.357 29.700 -0.172 0.000 0.748 43 E HN 0.592 nan 8.360 nan 0.000 0.449 44 D N 0.829 121.043 120.400 -0.310 0.000 2.104 44 D HA -0.153 4.488 4.640 0.001 0.000 0.194 44 D C 1.846 178.108 176.300 -0.063 0.000 0.994 44 D CA 1.038 54.936 54.000 -0.170 0.000 0.830 44 D CB -0.088 40.674 40.800 -0.063 0.000 0.959 44 D HN 0.118 nan 8.370 nan 0.000 0.452 45 I N -0.121 120.451 120.570 0.004 0.000 2.353 45 I HA -0.169 4.001 4.170 0.001 0.000 0.248 45 I C 2.328 178.527 176.117 0.137 0.000 1.119 45 I CA 0.228 61.620 61.300 0.154 0.000 1.417 45 I CB -0.147 37.968 38.000 0.192 0.000 1.078 45 I HN 0.076 nan 8.210 nan 0.000 0.421 46 L N 0.772 122.018 121.223 0.039 0.000 2.043 46 L HA -0.283 4.057 4.340 0.001 0.000 0.212 46 L C 2.394 179.367 176.870 0.172 0.000 1.075 46 L CA 2.142 57.038 54.840 0.092 0.000 0.752 46 L CB -0.848 41.264 42.059 0.090 0.000 0.891 46 L HN 0.308 nan 8.230 nan 0.000 0.432 47 H N -1.325 117.824 119.070 0.131 0.000 2.521 47 H HA 0.056 4.614 4.556 0.002 0.000 0.286 47 H C 2.068 177.502 175.328 0.175 0.000 1.034 47 H CA 0.380 56.499 56.048 0.117 0.000 1.278 47 H CB 0.015 29.853 29.762 0.127 0.000 1.386 47 H HN 0.551 nan 8.280 nan 0.000 0.567 48 A N 0.848 123.875 122.820 0.344 0.000 2.067 48 A HA -0.137 4.183 4.320 0.001 0.000 0.217 48 A C 2.511 180.252 177.584 0.263 0.000 1.156 48 A CA 1.322 53.613 52.037 0.424 0.000 0.683 48 A CB -0.725 18.546 19.000 0.451 0.000 0.808 48 A HN 0.530 nan 8.150 nan 0.000 0.455 49 T N -1.801 112.828 114.554 0.124 0.000 2.788 49 T HA -0.065 4.285 4.350 0.001 0.000 0.268 49 T C -0.399 174.252 174.700 -0.081 0.000 1.044 49 T CA 1.417 63.531 62.100 0.023 0.000 1.139 49 T CB -1.490 67.375 68.868 -0.005 0.000 0.867 49 T HN 0.348 nan 8.240 nan 0.000 0.454 50 P HA 0.101 nan 4.420 nan 0.000 0.226 50 P C 0.569 177.639 177.300 -0.383 0.000 1.153 50 P CA 0.562 63.461 63.100 -0.334 0.000 0.777 50 P CB -0.345 31.074 31.700 -0.468 0.000 0.794 51 F N -1.512 118.422 119.950 -0.027 0.000 2.789 51 F HA 0.275 4.801 4.527 -0.001 0.000 0.300 51 F C 1.782 177.519 175.800 -0.106 0.000 1.132 51 F CA 0.315 58.287 58.000 -0.046 0.000 1.404 51 F CB -0.496 38.496 39.000 -0.013 0.000 1.114 51 F HN -0.048 nan 8.300 nan 0.000 0.584 52 A N -1.447 121.360 122.820 -0.023 0.000 1.770 52 A HA 0.446 4.766 4.320 0.001 0.000 0.169 52 A C -0.760 176.566 177.584 -0.430 0.000 1.750 52 A CA -0.136 51.771 52.037 -0.216 0.000 1.687 52 A CB 0.304 19.248 19.000 -0.094 0.000 1.516 52 A HN 0.224 nan 8.150 nan 0.000 0.956 53 H N 0.089 119.130 119.070 -0.049 0.000 2.690 53 H HA 0.530 5.088 4.556 0.002 0.000 0.368 53 H C -2.819 172.434 175.328 -0.125 0.000 1.150 53 H CA -1.796 54.205 56.048 -0.079 0.000 1.174 53 H CB 1.785 31.505 29.762 -0.071 0.000 1.684 53 H HN 0.280 nan 8.280 nan 0.000 0.538 54 P HA 0.068 nan 4.420 nan 0.000 0.271 54 P C -0.928 176.209 177.300 -0.270 0.000 1.233 54 P CA -0.025 62.937 63.100 -0.230 0.000 0.764 54 P CB 0.706 32.239 31.700 -0.278 0.000 0.825 55 V N 4.127 123.856 119.914 -0.309 0.000 2.668 55 V HA 0.254 4.374 4.120 0.001 0.000 0.304 55 V C -0.707 175.293 176.094 -0.156 0.000 1.071 55 V CA -0.638 61.539 62.300 -0.206 0.000 0.894 55 V CB 1.864 33.666 31.823 -0.036 0.000 1.008 55 V HN 0.481 nan 8.190 nan 0.000 0.425 56 W N 3.884 125.286 121.300 0.169 0.000 2.507 56 W HA 0.570 5.230 4.660 0.000 0.000 0.334 56 W C -0.198 176.553 176.519 0.387 0.000 1.165 56 W CA -0.618 56.879 57.345 0.254 0.000 1.460 56 W CB 1.061 30.673 29.460 0.254 0.000 1.404 56 W HN 0.332 nan 8.180 nan 0.000 0.435 57 V N 4.578 124.800 119.914 0.512 0.000 2.427 57 V HA 0.534 4.654 4.120 0.001 0.000 0.286 57 V C -0.363 176.025 176.094 0.490 0.000 1.034 57 V CA -0.702 61.808 62.300 0.351 0.000 0.893 57 V CB 0.156 32.089 31.823 0.185 0.000 0.982 57 V HN 0.632 nan 8.190 nan 0.000 0.452 58 W N 3.440 124.788 121.300 0.080 0.000 3.005 58 W HA 0.863 5.523 4.660 0.001 0.000 0.343 58 W C -1.023 175.507 176.519 0.020 0.000 1.243 58 W CA -1.134 56.240 57.345 0.047 0.000 1.186 58 W CB 1.359 30.845 29.460 0.042 0.000 1.453 58 W HN 0.682 nan 8.180 nan 0.000 0.575 59 A N 1.490 124.378 122.820 0.112 0.000 2.305 59 A HA 0.935 5.255 4.320 0.001 0.000 0.322 59 A C -0.135 177.481 177.584 0.055 0.000 1.187 59 A CA 0.054 52.070 52.037 -0.034 0.000 0.825 59 A CB 0.743 19.753 19.000 0.017 0.000 1.164 59 A HN 1.655 nan 8.150 nan 0.000 0.498 60 G N -0.057 108.694 108.800 -0.082 0.000 2.782 60 G HA2 0.628 4.588 3.960 0.001 0.000 0.304 60 G HA3 0.628 4.588 3.960 0.001 0.000 0.304 60 G C -0.223 174.628 174.900 -0.082 0.000 1.315 60 G CA 0.242 45.356 45.100 0.024 0.000 0.791 60 G HN 1.367 nan 8.290 nan 0.000 0.519 61 S N -1.486 114.187 115.700 -0.045 0.000 2.719 61 S HA 0.428 4.899 4.470 0.001 0.000 0.285 61 S C 0.859 175.381 174.600 -0.131 0.000 1.137 61 S CA -0.504 57.622 58.200 -0.123 0.000 1.012 61 S CB 0.754 63.945 63.200 -0.014 0.000 1.134 61 S HN 0.453 nan 8.310 nan 0.000 0.544 62 Y N 1.021 121.313 120.300 -0.014 0.000 2.207 62 Y HA 0.012 4.563 4.550 0.001 0.000 0.287 62 Y C 2.787 178.684 175.900 -0.006 0.000 1.156 62 Y CA 1.547 59.632 58.100 -0.025 0.000 1.182 62 Y CB -1.237 37.205 38.460 -0.030 0.000 0.979 62 Y HN 0.868 nan 8.280 nan 0.000 0.521 63 G N -0.233 108.662 108.800 0.159 0.000 2.475 63 G HA2 -0.262 3.698 3.960 0.001 0.000 0.220 63 G HA3 -0.262 3.698 3.960 0.001 0.000 0.220 63 G C 1.277 176.239 174.900 0.103 0.000 1.125 63 G CA 1.380 46.546 45.100 0.109 0.000 0.755 63 G HN 0.329 nan 8.290 nan 0.000 0.565 64 D N 0.113 120.577 120.400 0.107 0.000 2.371 64 D HA 0.019 4.659 4.640 0.001 0.000 0.221 64 D C 2.235 178.597 176.300 0.104 0.000 0.986 64 D CA 0.203 54.300 54.000 0.162 0.000 0.899 64 D CB 0.146 41.083 40.800 0.227 0.000 0.902 64 D HN 0.327 nan 8.370 nan 0.000 0.530 65 L N 0.581 121.838 121.223 0.057 0.000 2.554 65 L HA 0.047 4.387 4.340 0.001 0.000 0.226 65 L C 1.106 178.006 176.870 0.049 0.000 1.137 65 L CA -0.047 54.809 54.840 0.028 0.000 0.863 65 L CB -0.130 41.952 42.059 0.039 0.000 0.985 65 L HN -0.065 nan 8.230 nan 0.000 0.451 66 E N 0.902 121.144 120.200 0.070 0.000 2.608 66 E HA -0.033 4.318 4.350 0.001 0.000 0.259 66 E C 1.169 177.805 176.600 0.060 0.000 0.951 66 E CA 0.805 57.241 56.400 0.060 0.000 0.945 66 E CB 0.254 29.991 29.700 0.063 0.000 0.916 66 E HN 0.343 nan 8.360 nan 0.000 0.477 67 G N 2.486 111.312 108.800 0.043 0.000 2.162 67 G HA2 -0.327 3.634 3.960 0.001 0.000 0.260 67 G HA3 -0.327 3.634 3.960 0.001 0.000 0.260 67 G C 0.251 175.174 174.900 0.038 0.000 0.976 67 G CA 0.136 45.261 45.100 0.042 0.000 0.655 67 G HN 0.899 nan 8.290 nan 0.000 0.533 68 A N -0.192 122.645 122.820 0.029 0.000 2.450 68 A HA 0.668 4.989 4.320 0.001 0.000 0.255 68 A C 1.316 178.904 177.584 0.008 0.000 1.096 68 A CA 0.702 52.748 52.037 0.013 0.000 0.778 68 A CB 0.218 19.215 19.000 -0.005 0.000 1.031 68 A HN 0.469 nan 8.150 nan 0.000 0.494 69 R N 1.295 121.798 120.500 0.005 0.000 2.200 69 R HA 0.229 4.569 4.340 0.001 0.000 0.208 69 R C 0.451 176.747 176.300 -0.007 0.000 1.033 69 R CA 1.108 57.209 56.100 0.002 0.000 1.000 69 R CB 0.182 30.485 30.300 0.004 0.000 0.906 69 R HN 0.768 nan 8.270 nan 0.000 0.462 70 A N 0.491 123.302 122.820 -0.015 0.000 2.455 70 A HA 0.576 4.897 4.320 0.001 0.000 0.300 70 A C -1.166 176.400 177.584 -0.031 0.000 1.040 70 A CA -0.550 51.473 52.037 -0.023 0.000 0.697 70 A CB 2.059 21.041 19.000 -0.031 0.000 1.265 70 A HN -0.051 nan 8.150 nan 0.000 0.407 71 V N 2.483 122.377 119.914 -0.033 0.000 2.483 71 V HA 0.380 4.501 4.120 0.001 0.000 0.297 71 V C -0.296 175.770 176.094 -0.048 0.000 1.027 71 V CA -0.624 61.650 62.300 -0.043 0.000 0.855 71 V CB 1.599 33.400 31.823 -0.036 0.000 0.995 71 V HN 0.694 nan 8.190 nan 0.000 0.424 72 V N 6.520 126.401 119.914 -0.054 0.000 2.461 72 V HA 0.336 4.456 4.120 0.001 0.000 0.275 72 V C 0.100 176.161 176.094 -0.055 0.000 1.047 72 V CA -0.276 61.996 62.300 -0.048 0.000 0.955 72 V CB 1.274 33.068 31.823 -0.047 0.000 0.988 72 V HN 0.631 nan 8.190 nan 0.000 0.471 73 L N 5.172 126.367 121.223 -0.046 0.000 2.287 73 L HA 0.577 4.917 4.340 0.001 0.000 0.280 73 L C 0.626 177.515 176.870 0.032 0.000 1.055 73 L CA -0.218 54.576 54.840 -0.078 0.000 0.863 73 L CB 0.917 42.845 42.059 -0.218 0.000 1.245 73 L HN 0.725 nan 8.230 nan 0.000 0.432 74 A N 2.369 125.198 122.820 0.014 0.000 3.041 74 A HA 0.592 4.913 4.320 0.001 0.000 0.307 74 A C 1.097 178.715 177.584 0.057 0.000 1.116 74 A CA -0.076 51.989 52.037 0.046 0.000 1.001 74 A CB 0.300 19.298 19.000 -0.003 0.000 1.112 74 A HN 0.696 nan 8.150 nan 0.000 0.556 75 A N -0.054 122.838 122.820 0.120 0.000 2.415 75 A HA 0.504 4.824 4.320 0.001 0.000 0.248 75 A C 1.224 178.899 177.584 0.151 0.000 1.299 75 A CA 0.364 52.465 52.037 0.107 0.000 0.899 75 A CB -0.545 18.489 19.000 0.057 0.000 0.997 75 A HN 0.956 nan 8.150 nan 0.000 0.506 76 G N -0.211 108.673 108.800 0.140 0.000 2.321 76 G HA2 0.335 4.295 3.960 0.001 0.000 0.237 76 G HA3 0.335 4.295 3.960 0.001 0.000 0.237 76 G C 0.144 175.080 174.900 0.060 0.000 1.282 76 G CA 0.308 45.463 45.100 0.092 0.000 0.886 76 G HN 0.509 nan 8.290 nan 0.000 0.528 77 V N 2.468 122.414 119.914 0.053 0.000 2.785 77 V HA 0.682 4.803 4.120 0.001 0.000 0.300 77 V C 0.875 176.984 176.094 0.025 0.000 1.062 77 V CA -0.244 62.079 62.300 0.038 0.000 1.029 77 V CB 1.302 33.149 31.823 0.041 0.000 1.024 77 V HN 1.146 nan 8.190 nan 0.000 0.477 78 A N 4.697 127.529 122.820 0.020 0.000 2.363 78 A HA 0.402 4.722 4.320 0.001 0.000 0.270 78 A C 0.062 177.655 177.584 0.015 0.000 1.121 78 A CA -0.235 51.811 52.037 0.016 0.000 0.800 78 A CB 0.216 19.224 19.000 0.012 0.000 1.052 78 A HN 0.936 nan 8.150 nan 0.000 0.493 79 Q N 1.121 120.930 119.800 0.014 0.000 2.311 79 Q HA 0.251 4.592 4.340 0.001 0.000 0.272 79 Q C -0.232 175.775 176.000 0.012 0.000 1.012 79 Q CA 0.111 55.922 55.803 0.013 0.000 0.891 79 Q CB 0.411 29.157 28.738 0.014 0.000 1.201 79 Q HN 0.680 nan 8.270 nan 0.000 0.391 80 R N 4.026 124.533 120.500 0.012 0.000 2.500 80 R HA 0.352 4.693 4.340 0.001 0.000 0.275 80 R C -2.209 174.097 176.300 0.010 0.000 1.051 80 R CA -1.530 54.577 56.100 0.011 0.000 1.088 80 R CB 0.457 30.763 30.300 0.010 0.000 1.063 80 R HN 0.538 nan 8.270 nan 0.000 0.511 81 P HA 0.005 nan 4.420 nan 0.000 0.265 81 P C 0.334 177.639 177.300 0.008 0.000 1.193 81 P CA 0.647 63.752 63.100 0.009 0.000 0.765 81 P CB 0.801 32.506 31.700 0.008 0.000 0.823 82 G N 1.821 110.626 108.800 0.008 0.000 2.234 82 G HA2 -0.280 3.681 3.960 0.001 0.000 0.260 82 G HA3 -0.280 3.681 3.960 0.001 0.000 0.260 82 G C 0.203 175.108 174.900 0.008 0.000 0.987 82 G CA 0.288 45.393 45.100 0.007 0.000 0.625 82 G HN 0.716 nan 8.290 nan 0.000 0.532 83 E N 1.706 121.911 120.200 0.009 0.000 2.344 83 E HA 0.430 4.781 4.350 0.001 0.000 0.270 83 E C 0.554 177.160 176.600 0.010 0.000 1.021 83 E CA 0.122 56.528 56.400 0.009 0.000 0.887 83 E CB 0.297 30.003 29.700 0.010 0.000 0.997 83 E HN 0.227 nan 8.360 nan 0.000 0.429 84 T N 4.118 118.677 114.554 0.010 0.000 2.856 84 T HA 0.010 4.361 4.350 0.001 0.000 0.306 84 T C 1.386 176.092 174.700 0.010 0.000 1.062 84 T CA -0.245 61.861 62.100 0.010 0.000 1.083 84 T CB 0.735 69.609 68.868 0.011 0.000 0.984 84 T HN 0.628 nan 8.240 nan 0.000 0.542 85 R N 1.215 121.722 120.500 0.011 0.000 2.115 85 R HA -0.041 4.300 4.340 0.001 0.000 0.230 85 R C 1.653 177.958 176.300 0.007 0.000 1.111 85 R CA 0.947 57.053 56.100 0.010 0.000 0.976 85 R CB -0.435 29.873 30.300 0.013 0.000 0.870 85 R HN 0.388 nan 8.270 nan 0.000 0.445 86 L N 1.533 122.762 121.223 0.010 0.000 2.046 86 L HA -0.120 4.220 4.340 0.001 0.000 0.208 86 L C 2.513 179.389 176.870 0.010 0.000 1.077 86 L CA 1.829 56.676 54.840 0.011 0.000 0.747 86 L CB -1.227 40.842 42.059 0.016 0.000 0.896 86 L HN 0.373 nan 8.230 nan 0.000 0.432 87 Q N -0.904 118.902 119.800 0.010 0.000 2.167 87 Q HA -0.164 4.177 4.340 0.001 0.000 0.202 87 Q C 2.235 178.240 176.000 0.008 0.000 0.970 87 Q CA 0.690 56.499 55.803 0.010 0.000 0.855 87 Q CB -0.012 28.733 28.738 0.010 0.000 0.911 87 Q HN 0.357 nan 8.270 nan 0.000 0.438 88 L N 0.830 122.056 121.223 0.006 0.000 2.027 88 L HA -0.150 4.191 4.340 0.001 0.000 0.206 88 L C 2.184 179.048 176.870 -0.009 0.000 1.074 88 L CA 1.276 56.117 54.840 0.002 0.000 0.745 88 L CB -0.607 41.453 42.059 0.003 0.000 0.898 88 L HN 0.314 nan 8.230 nan 0.000 0.433 89 L N 0.630 121.844 121.223 -0.016 0.000 1.990 89 L HA -0.265 4.075 4.340 0.001 0.000 0.213 89 L C 2.286 179.140 176.870 -0.027 0.000 1.072 89 L CA 2.054 56.872 54.840 -0.037 0.000 0.755 89 L CB -0.996 41.046 42.059 -0.028 0.000 0.889 89 L HN 0.269 nan 8.230 nan 0.000 0.432 90 D N -0.535 119.866 120.400 0.001 0.000 2.133 90 D HA -0.224 4.416 4.640 0.001 0.000 0.192 90 D C 2.302 178.615 176.300 0.021 0.000 1.001 90 D CA 1.486 55.498 54.000 0.020 0.000 0.844 90 D CB -0.096 40.718 40.800 0.023 0.000 0.944 90 D HN 0.417 nan 8.370 nan 0.000 0.447 91 R N 0.251 120.760 120.500 0.016 0.000 2.092 91 R HA -0.042 4.298 4.340 0.001 0.000 0.231 91 R C 1.894 178.213 176.300 0.032 0.000 1.119 91 R CA 0.641 56.757 56.100 0.026 0.000 0.970 91 R CB -0.181 30.133 30.300 0.023 0.000 0.864 91 R HN 0.170 nan 8.270 nan 0.000 0.440 92 N N 0.857 119.558 118.700 0.002 0.000 2.270 92 N HA -0.078 4.663 4.740 0.001 0.000 0.181 92 N C 1.589 177.075 175.510 -0.039 0.000 1.016 92 N CA 1.235 54.276 53.050 -0.015 0.000 0.870 92 N CB -0.157 38.272 38.487 -0.096 0.000 0.979 92 N HN 0.193 nan 8.380 nan 0.000 0.431 93 A N 1.366 124.151 122.820 -0.059 0.000 1.930 93 A HA -0.130 4.190 4.320 0.001 0.000 0.217 93 A C 2.062 179.704 177.584 0.097 0.000 1.175 93 A CA 1.009 53.023 52.037 -0.038 0.000 0.627 93 A CB -0.287 18.713 19.000 0.001 0.000 0.815 93 A HN 0.217 nan 8.150 nan 0.000 0.443 94 Q N -0.115 119.740 119.800 0.092 0.000 2.124 94 Q HA -0.105 4.236 4.340 0.001 0.000 0.202 94 Q C 2.248 178.319 176.000 0.118 0.000 0.977 94 Q CA 1.530 57.392 55.803 0.099 0.000 0.850 94 Q CB -0.976 27.803 28.738 0.069 0.000 0.901 94 Q HN 0.463 nan 8.270 nan 0.000 0.429 95 V N 0.770 120.770 119.914 0.143 0.000 2.287 95 V HA -0.231 3.890 4.120 0.001 0.000 0.248 95 V C 2.104 178.328 176.094 0.217 0.000 1.053 95 V CA 1.670 64.073 62.300 0.172 0.000 1.027 95 V CB -0.674 31.273 31.823 0.207 0.000 0.646 95 V HN 0.127 nan 8.190 nan 0.000 0.447 96 F N 0.718 120.667 119.950 -0.002 0.000 2.216 96 F HA -0.080 4.447 4.527 0.001 0.000 0.300 96 F C 2.374 178.165 175.800 -0.015 0.000 1.085 96 F CA 0.941 58.931 58.000 -0.016 0.000 1.326 96 F CB -1.029 37.942 39.000 -0.047 0.000 1.027 96 F HN 0.102 nan 8.300 nan 0.000 0.497 97 A N -0.301 122.626 122.820 0.178 0.000 2.024 97 A HA -0.199 4.121 4.320 0.001 0.000 0.220 97 A C 2.143 179.739 177.584 0.021 0.000 1.164 97 A CA 1.646 53.743 52.037 0.099 0.000 0.643 97 A CB -0.441 18.623 19.000 0.107 0.000 0.806 97 A HN 0.470 nan 8.150 nan 0.000 0.451 98 Q N -0.778 119.028 119.800 0.010 0.000 2.134 98 Q HA 0.024 4.365 4.340 0.001 0.000 0.195 98 Q C 2.188 178.101 176.000 -0.145 0.000 0.958 98 Q CA 1.230 57.004 55.803 -0.048 0.000 0.840 98 Q CB -0.754 27.980 28.738 -0.006 0.000 0.918 98 Q HN 0.413 nan 8.270 nan 0.000 0.467 99 V N 1.544 121.381 119.914 -0.129 0.000 2.295 99 V HA -0.213 3.908 4.120 0.001 0.000 0.246 99 V C 2.527 178.449 176.094 -0.287 0.000 1.049 99 V CA 1.465 63.641 62.300 -0.207 0.000 1.024 99 V CB -0.516 31.183 31.823 -0.205 0.000 0.648 99 V HN 0.091 nan 8.190 nan 0.000 0.447 100 V N 0.992 120.764 119.914 -0.236 0.000 2.261 100 V HA -0.149 3.972 4.120 0.001 0.000 0.246 100 V C 0.228 176.217 176.094 -0.174 0.000 1.047 100 V CA 2.678 64.862 62.300 -0.193 0.000 1.015 100 V CB -1.832 29.918 31.823 -0.121 0.000 0.642 100 V HN 0.544 nan 8.190 nan 0.000 0.446 101 P HA -0.124 nan 4.420 nan 0.000 0.219 101 P C 1.406 178.576 177.300 -0.216 0.000 1.150 101 P CA 1.195 64.203 63.100 -0.152 0.000 0.814 101 P CB -0.137 31.492 31.700 -0.118 0.000 0.787 102 R N -0.180 120.101 120.500 -0.365 0.000 2.090 102 R HA 0.006 4.347 4.340 0.001 0.000 0.228 102 R C 2.365 178.406 176.300 -0.431 0.000 1.110 102 R CA 0.659 56.438 56.100 -0.534 0.000 0.973 102 R CB -1.792 27.867 30.300 -1.068 0.000 0.869 102 R HN 0.160 nan 8.270 nan 0.000 0.440 103 V N 1.798 121.499 119.914 -0.354 0.000 2.261 103 V HA -0.211 3.909 4.120 0.001 0.000 0.246 103 V C 2.474 178.528 176.094 -0.067 0.000 1.047 103 V CA 1.632 63.877 62.300 -0.092 0.000 1.015 103 V CB -0.461 31.327 31.823 -0.058 0.000 0.642 103 V HN 0.197 nan 8.190 nan 0.000 0.446 104 L N -0.472 120.695 121.223 -0.093 0.000 2.201 104 L HA -0.153 4.188 4.340 0.001 0.000 0.212 104 L C 2.493 179.332 176.870 -0.052 0.000 1.105 104 L CA 1.285 56.088 54.840 -0.061 0.000 0.775 104 L CB -0.490 41.531 42.059 -0.065 0.000 0.913 104 L HN 0.426 nan 8.230 nan 0.000 0.440 105 E N 0.300 120.457 120.200 -0.071 0.000 2.110 105 E HA -0.227 4.124 4.350 0.001 0.000 0.193 105 E C 2.150 178.737 176.600 -0.022 0.000 0.988 105 E CA 1.301 57.670 56.400 -0.052 0.000 0.804 105 E CB 0.075 29.732 29.700 -0.072 0.000 0.745 105 E HN 0.491 nan 8.360 nan 0.000 0.458 106 A N 0.024 122.838 122.820 -0.009 0.000 1.997 106 A HA 0.373 4.694 4.320 0.001 0.000 0.212 106 A C 1.261 178.857 177.584 0.021 0.000 1.178 106 A CA 0.778 52.828 52.037 0.023 0.000 0.698 106 A CB 0.423 19.461 19.000 0.063 0.000 0.842 106 A HN 0.200 nan 8.150 nan 0.000 0.458 107 A N -0.214 122.612 122.820 0.010 0.000 3.159 107 A HA 0.618 4.938 4.320 0.001 0.000 0.330 107 A C -2.008 175.575 177.584 -0.002 0.000 1.032 107 A CA -0.993 51.050 52.037 0.009 0.000 0.841 107 A CB 0.370 19.377 19.000 0.012 0.000 1.093 107 A HN 0.105 nan 8.150 nan 0.000 0.478 108 P HA -0.105 nan 4.420 nan 0.000 0.220 108 P C 0.653 177.950 177.300 -0.005 0.000 1.148 108 P CA 1.330 64.425 63.100 -0.009 0.000 0.803 108 P CB 0.377 32.073 31.700 -0.007 0.000 0.782 109 E N -1.034 119.166 120.200 0.001 0.000 2.463 109 E HA 0.258 4.609 4.350 0.001 0.000 0.193 109 E C 0.497 177.100 176.600 0.004 0.000 1.041 109 E CA -0.255 56.147 56.400 0.005 0.000 0.879 109 E CB -0.375 29.330 29.700 0.008 0.000 0.997 109 E HN 0.125 nan 8.360 nan 0.000 0.478 110 A N 0.563 123.383 122.820 0.000 0.000 2.425 110 A HA 0.280 4.601 4.320 0.001 0.000 0.249 110 A C 0.181 177.765 177.584 -0.001 0.000 1.084 110 A CA -0.427 51.608 52.037 -0.002 0.000 0.781 110 A CB 0.498 19.494 19.000 -0.007 0.000 1.019 110 A HN 0.062 nan 8.150 nan 0.000 0.490 111 V N 3.729 123.642 119.914 -0.002 0.000 2.530 111 V HA 0.161 4.281 4.120 0.001 0.000 0.282 111 V C 0.288 176.379 176.094 -0.005 0.000 1.048 111 V CA 0.011 62.312 62.300 0.002 0.000 0.997 111 V CB 0.738 32.560 31.823 -0.001 0.000 0.987 111 V HN 0.657 nan 8.190 nan 0.000 0.477 112 L N 5.820 127.045 121.223 0.003 0.000 2.276 112 L HA 0.468 4.808 4.340 0.001 0.000 0.286 112 L C -0.487 176.385 176.870 0.004 0.000 1.061 112 L CA -0.513 54.324 54.840 -0.005 0.000 0.807 112 L CB 1.238 43.297 42.059 -0.001 0.000 1.177 112 L HN 0.434 nan 8.230 nan 0.000 0.429 113 L N 5.124 126.342 121.223 -0.008 0.000 2.318 113 L HA 0.423 4.763 4.340 0.001 0.000 0.277 113 L C -0.427 176.450 176.870 0.012 0.000 1.008 113 L CA -0.277 54.558 54.840 -0.007 0.000 0.846 113 L CB 1.585 43.625 42.059 -0.031 0.000 1.220 113 L HN 0.229 nan 8.230 nan 0.000 0.423 114 V N 5.631 125.572 119.914 0.045 0.000 2.432 114 V HA 0.496 4.617 4.120 0.001 0.000 0.271 114 V C 1.035 177.168 176.094 0.064 0.000 1.046 114 V CA 0.476 62.838 62.300 0.104 0.000 0.945 114 V CB 0.797 32.716 31.823 0.161 0.000 0.992 114 V HN 0.939 nan 8.190 nan 0.000 0.471 115 A N 3.505 126.374 122.820 0.082 0.000 2.192 115 A HA 0.222 4.542 4.320 0.001 0.000 0.208 115 A C 1.161 178.776 177.584 0.052 0.000 1.220 115 A CA 0.104 52.163 52.037 0.038 0.000 0.900 115 A CB 0.047 19.058 19.000 0.019 0.000 0.937 115 A HN 0.646 nan 8.150 nan 0.000 0.487 116 T N 2.534 117.155 114.554 0.111 0.000 2.902 116 T HA 0.146 4.496 4.350 0.001 0.000 0.301 116 T C 0.017 174.710 174.700 -0.011 0.000 1.012 116 T CA 0.222 62.363 62.100 0.067 0.000 1.151 116 T CB -0.096 68.844 68.868 0.120 0.000 0.946 116 T HN 0.484 nan 8.240 nan 0.000 0.542 117 N N 3.827 122.524 118.700 -0.004 0.000 2.530 117 N HA 0.311 5.051 4.740 0.001 0.000 0.277 117 N C -2.420 173.058 175.510 -0.052 0.000 1.168 117 N CA -1.377 51.670 53.050 -0.005 0.000 0.979 117 N CB 0.493 38.995 38.487 0.026 0.000 1.141 117 N HN 0.402 nan 8.380 nan 0.000 0.459 118 P HA -0.009 nan 4.420 nan 0.000 0.276 118 P C 0.634 177.919 177.300 -0.025 0.000 1.253 118 P CA -0.144 62.948 63.100 -0.014 0.000 0.766 118 P CB 1.386 33.076 31.700 -0.017 0.000 0.845 119 V N 3.254 123.185 119.914 0.028 0.000 2.490 119 V HA -0.202 3.919 4.120 0.001 0.000 0.250 119 V C 1.581 177.671 176.094 -0.006 0.000 1.061 119 V CA 2.071 64.374 62.300 0.003 0.000 1.064 119 V CB -0.585 31.236 31.823 -0.003 0.000 0.670 119 V HN 0.449 nan 8.190 nan 0.000 0.461 120 D N -0.252 120.157 120.400 0.014 0.000 2.117 120 D HA -0.108 4.533 4.640 0.001 0.000 0.198 120 D C 2.161 178.458 176.300 -0.004 0.000 0.982 120 D CA 1.724 55.732 54.000 0.014 0.000 0.828 120 D CB -0.171 40.646 40.800 0.029 0.000 0.967 120 D HN 0.463 nan 8.370 nan 0.000 0.464 121 V N 1.516 121.411 119.914 -0.032 0.000 2.358 121 V HA -0.199 3.921 4.120 0.001 0.000 0.246 121 V C 2.459 178.451 176.094 -0.170 0.000 1.047 121 V CA 1.066 63.324 62.300 -0.071 0.000 1.035 121 V CB -0.357 31.422 31.823 -0.073 0.000 0.658 121 V HN 0.163 nan 8.190 nan 0.000 0.452 122 M N -0.123 119.352 119.600 -0.208 0.000 2.296 122 M HA -0.098 4.382 4.480 0.001 0.000 0.265 122 M C 2.217 178.432 176.300 -0.141 0.000 1.064 122 M CA 1.552 56.638 55.300 -0.357 0.000 1.109 122 M CB -1.664 30.645 32.600 -0.485 0.000 1.396 122 M HN 0.382 nan 8.290 nan 0.000 0.430 123 T N 0.214 114.750 114.554 -0.029 0.000 2.777 123 T HA -0.178 4.172 4.350 0.001 0.000 0.266 123 T C 1.808 176.563 174.700 0.092 0.000 1.040 123 T CA 1.547 63.685 62.100 0.063 0.000 1.141 123 T CB -0.150 68.751 68.868 0.055 0.000 0.868 123 T HN 0.290 nan 8.240 nan 0.000 0.444 124 Q N 0.979 120.812 119.800 0.054 0.000 2.096 124 Q HA -0.081 4.260 4.340 0.001 0.000 0.204 124 Q C 2.163 178.170 176.000 0.012 0.000 0.982 124 Q CA 1.519 57.390 55.803 0.113 0.000 0.850 124 Q CB -0.747 28.054 28.738 0.106 0.000 0.901 124 Q HN 0.367 nan 8.270 nan 0.000 0.422 125 V N 0.654 120.413 119.914 -0.257 0.000 2.261 125 V HA -0.266 3.854 4.120 0.001 0.000 0.246 125 V C 2.311 178.361 176.094 -0.073 0.000 1.047 125 V CA 1.845 63.830 62.300 -0.525 0.000 1.015 125 V CB -1.369 30.029 31.823 -0.708 0.000 0.642 125 V HN 0.535 nan 8.190 nan 0.000 0.446 126 A N -0.786 122.101 122.820 0.113 0.000 1.908 126 A HA -0.295 4.026 4.320 0.001 0.000 0.218 126 A C 2.181 179.832 177.584 0.112 0.000 1.181 126 A CA 2.313 54.469 52.037 0.198 0.000 0.627 126 A CB -0.814 18.347 19.000 0.268 0.000 0.818 126 A HN 0.691 nan 8.150 nan 0.000 0.445 127 Y N 0.580 120.892 120.300 0.018 0.000 2.114 127 Y HA -0.051 4.499 4.550 0.001 0.000 0.284 127 Y C 2.628 178.499 175.900 -0.049 0.000 1.143 127 Y CA 1.333 59.421 58.100 -0.021 0.000 1.135 127 Y CB -0.723 37.715 38.460 -0.036 0.000 0.980 127 Y HN 0.297 nan 8.280 nan 0.000 0.499 128 A N 0.728 123.437 122.820 -0.184 0.000 1.883 128 A HA -0.189 4.131 4.320 0.001 0.000 0.217 128 A C 2.287 179.780 177.584 -0.151 0.000 1.186 128 A CA 2.116 54.029 52.037 -0.206 0.000 0.624 128 A CB -1.289 17.839 19.000 0.214 0.000 0.822 128 A HN 0.576 nan 8.150 nan 0.000 0.444 129 L N 0.545 121.761 121.223 -0.012 0.000 2.201 129 L HA -0.149 4.191 4.340 0.001 0.000 0.212 129 L C 2.948 179.772 176.870 -0.077 0.000 1.105 129 L CA 1.298 56.136 54.840 -0.002 0.000 0.775 129 L CB -0.440 41.659 42.059 0.067 0.000 0.913 129 L HN 0.634 nan 8.230 nan 0.000 0.440 130 S N -0.211 115.416 115.700 -0.121 0.000 2.368 130 S HA -0.062 4.408 4.470 0.001 0.000 0.224 130 S C 1.791 176.311 174.600 -0.134 0.000 1.029 130 S CA 0.828 58.961 58.200 -0.112 0.000 0.988 130 S CB -0.439 62.710 63.200 -0.085 0.000 0.838 130 S HN 0.510 nan 8.310 nan 0.000 0.462 131 G N 0.886 109.558 108.800 -0.213 0.000 2.148 131 G HA2 -0.215 3.746 3.960 0.001 0.000 0.254 131 G HA3 -0.215 3.746 3.960 0.001 0.000 0.254 131 G C -0.032 174.788 174.900 -0.134 0.000 0.981 131 G CA 0.502 45.495 45.100 -0.178 0.000 0.670 131 G HN 0.570 nan 8.290 nan 0.000 0.528 132 L N 1.032 122.178 121.223 -0.129 0.000 2.431 132 L HA 0.525 4.866 4.340 0.001 0.000 0.260 132 L C -1.320 175.578 176.870 0.047 0.000 1.098 132 L CA -2.332 52.492 54.840 -0.027 0.000 0.800 132 L CB 0.612 42.679 42.059 0.013 0.000 1.210 132 L HN -0.080 nan 8.230 nan 0.000 0.465 133 P HA 0.127 nan 4.420 nan 0.000 0.272 133 P C -2.316 175.148 177.300 0.274 0.000 1.223 133 P CA -1.374 61.831 63.100 0.175 0.000 0.784 133 P CB 0.065 31.831 31.700 0.110 0.000 0.923 134 P HA -0.153 nan 4.420 nan 0.000 0.217 134 P C 1.551 178.920 177.300 0.115 0.000 1.148 134 P CA 1.885 65.091 63.100 0.176 0.000 0.828 134 P CB -0.423 31.338 31.700 0.101 0.000 0.783 135 G N -0.620 108.241 108.800 0.102 0.000 2.598 135 G HA2 -0.180 3.781 3.960 0.001 0.000 0.215 135 G HA3 -0.180 3.781 3.960 0.001 0.000 0.215 135 G C 1.547 176.487 174.900 0.067 0.000 1.131 135 G CA 0.113 45.252 45.100 0.066 0.000 0.785 135 G HN 0.194 nan 8.290 nan 0.000 0.539 136 R N -0.362 120.194 120.500 0.093 0.000 2.297 136 R HA 0.130 4.471 4.340 0.001 0.000 0.197 136 R C -0.200 176.146 176.300 0.077 0.000 0.943 136 R CA 0.191 56.335 56.100 0.074 0.000 1.038 136 R CB 0.403 30.744 30.300 0.069 0.000 0.957 136 R HN 0.248 nan 8.270 nan 0.000 0.484 137 V N 1.750 121.730 119.914 0.110 0.000 2.409 137 V HA 0.310 4.431 4.120 0.001 0.000 0.290 137 V C -0.263 175.880 176.094 0.082 0.000 1.017 137 V CA -0.705 61.661 62.300 0.111 0.000 0.841 137 V CB 2.084 34.022 31.823 0.191 0.000 1.003 137 V HN -0.258 nan 8.190 nan 0.000 0.426 138 V N 3.339 123.283 119.914 0.049 0.000 2.680 138 V HA 0.874 4.995 4.120 0.001 0.000 0.309 138 V C 0.608 176.714 176.094 0.019 0.000 1.052 138 V CA -0.367 61.946 62.300 0.023 0.000 0.908 138 V CB 2.186 34.008 31.823 -0.001 0.000 1.001 138 V HN 0.881 nan 8.190 nan 0.000 0.431 139 G N 0.972 109.777 108.800 0.008 0.000 2.432 139 G HA2 0.481 4.441 3.960 0.001 0.000 0.331 139 G HA3 0.481 4.441 3.960 0.001 0.000 0.331 139 G C 0.891 175.767 174.900 -0.041 0.000 1.170 139 G CA 0.243 45.341 45.100 -0.003 0.000 0.943 139 G HN 0.878 nan 8.290 nan 0.000 0.483 140 S N 0.809 116.470 115.700 -0.065 0.000 2.402 140 S HA 0.054 4.525 4.470 0.001 0.000 0.233 140 S C 2.099 176.618 174.600 -0.135 0.000 1.030 140 S CA 1.326 59.464 58.200 -0.104 0.000 1.003 140 S CB -0.888 62.236 63.200 -0.125 0.000 0.813 140 S HN 2.352 nan 8.310 nan 0.000 0.477 141 G N 1.633 110.339 108.800 -0.156 0.000 2.622 141 G HA2 -0.410 3.550 3.960 0.001 0.000 0.307 141 G HA3 -0.410 3.550 3.960 0.001 0.000 0.307 141 G C 0.758 175.533 174.900 -0.209 0.000 1.226 141 G CA 1.736 46.758 45.100 -0.129 0.000 0.997 141 G HN 1.379 nan 8.290 nan 0.000 0.551 142 T N -0.859 113.666 114.554 -0.048 0.000 3.206 142 T HA 0.447 4.798 4.350 0.001 0.000 0.253 142 T C 2.145 176.860 174.700 0.026 0.000 1.042 142 T CA 0.998 63.115 62.100 0.028 0.000 0.931 142 T CB 0.325 69.239 68.868 0.077 0.000 1.029 142 T HN 0.902 nan 8.240 nan 0.000 0.564 143 I N 1.083 121.647 120.570 -0.011 0.000 2.145 143 I HA -0.160 4.010 4.170 0.001 0.000 0.244 143 I C 1.695 177.838 176.117 0.043 0.000 1.075 143 I CA 1.459 62.783 61.300 0.040 0.000 1.332 143 I CB -0.269 37.740 38.000 0.015 0.000 1.033 143 I HN 0.252 nan 8.210 nan 0.000 0.410 144 L N 0.255 121.483 121.223 0.008 0.000 2.156 144 L HA -0.142 4.198 4.340 0.001 0.000 0.208 144 L C 2.107 179.012 176.870 0.057 0.000 1.095 144 L CA 1.573 56.431 54.840 0.032 0.000 0.770 144 L CB -1.109 40.965 42.059 0.024 0.000 0.914 144 L HN 0.296 nan 8.230 nan 0.000 0.439 145 D N -1.282 119.165 120.400 0.079 0.000 2.117 145 D HA -0.145 4.496 4.640 0.001 0.000 0.198 145 D C 1.994 178.345 176.300 0.084 0.000 0.982 145 D CA 1.637 55.682 54.000 0.075 0.000 0.828 145 D CB -0.189 40.660 40.800 0.082 0.000 0.967 145 D HN 0.259 nan 8.370 nan 0.000 0.464 146 T N 1.231 115.844 114.554 0.099 0.000 2.684 146 T HA -0.166 4.185 4.350 0.001 0.000 0.267 146 T C 2.076 176.816 174.700 0.067 0.000 1.036 146 T CA 1.773 63.946 62.100 0.121 0.000 1.148 146 T CB -0.319 68.635 68.868 0.143 0.000 0.863 146 T HN 0.217 nan 8.240 nan 0.000 0.436 147 A N 1.416 124.264 122.820 0.047 0.000 1.902 147 A HA -0.126 4.195 4.320 0.001 0.000 0.217 147 A C 2.257 179.847 177.584 0.010 0.000 1.181 147 A CA 2.090 54.133 52.037 0.010 0.000 0.623 147 A CB -0.569 18.445 19.000 0.023 0.000 0.818 147 A HN 0.355 nan 8.150 nan 0.000 0.443 148 R N -1.290 119.236 120.500 0.044 0.000 2.073 148 R HA -0.131 4.210 4.340 0.001 0.000 0.234 148 R C 1.838 178.195 176.300 0.095 0.000 1.134 148 R CA 1.733 57.865 56.100 0.053 0.000 0.952 148 R CB -0.812 29.520 30.300 0.053 0.000 0.850 148 R HN 0.447 nan 8.270 nan 0.000 0.433 149 F N 1.450 121.338 119.950 -0.102 0.000 2.091 149 F HA -0.200 4.327 4.527 0.001 0.000 0.299 149 F C 1.855 177.541 175.800 -0.190 0.000 1.103 149 F CA 1.852 59.748 58.000 -0.174 0.000 1.228 149 F CB -0.535 38.325 39.000 -0.233 0.000 0.984 149 F HN 0.007 nan 8.300 nan 0.000 0.477 150 R N -0.035 120.335 120.500 -0.216 0.000 2.081 150 R HA -0.124 4.216 4.340 0.001 0.000 0.235 150 R C 2.443 178.617 176.300 -0.210 0.000 1.131 150 R CA 1.389 57.284 56.100 -0.342 0.000 0.960 150 R CB -0.910 29.212 30.300 -0.298 0.000 0.856 150 R HN 0.360 nan 8.270 nan 0.000 0.436 151 A N 1.248 124.006 122.820 -0.104 0.000 1.877 151 A HA -0.138 4.182 4.320 0.001 0.000 0.216 151 A C 2.192 179.762 177.584 -0.023 0.000 1.186 151 A CA 1.247 53.250 52.037 -0.056 0.000 0.620 151 A CB -0.527 18.461 19.000 -0.020 0.000 0.822 151 A HN 0.170 nan 8.150 nan 0.000 0.443 152 L N -0.764 120.466 121.223 0.010 0.000 2.056 152 L HA -0.129 4.212 4.340 0.001 0.000 0.207 152 L C 2.545 179.455 176.870 0.067 0.000 1.078 152 L CA 0.854 55.733 54.840 0.066 0.000 0.749 152 L CB -0.488 41.642 42.059 0.117 0.000 0.901 152 L HN 0.350 nan 8.230 nan 0.000 0.433 153 L N -0.430 120.768 121.223 -0.040 0.000 2.046 153 L HA -0.215 4.126 4.340 0.001 0.000 0.208 153 L C 2.887 179.760 176.870 0.004 0.000 1.077 153 L CA 1.194 55.999 54.840 -0.059 0.000 0.747 153 L CB -0.740 41.115 42.059 -0.340 0.000 0.896 153 L HN 0.257 nan 8.230 nan 0.000 0.432 154 A N -0.240 122.536 122.820 -0.073 0.000 1.877 154 A HA -0.280 4.040 4.320 0.001 0.000 0.216 154 A C 2.280 179.872 177.584 0.012 0.000 1.186 154 A CA 1.968 53.968 52.037 -0.062 0.000 0.620 154 A CB -0.596 18.344 19.000 -0.099 0.000 0.822 154 A HN 0.487 nan 8.150 nan 0.000 0.443 155 E N -1.553 118.668 120.200 0.036 0.000 2.058 155 E HA -0.268 4.082 4.350 0.001 0.000 0.194 155 E C 1.887 178.543 176.600 0.094 0.000 0.997 155 E CA 1.680 58.115 56.400 0.057 0.000 0.801 155 E CB -0.359 29.381 29.700 0.067 0.000 0.746 155 E HN 0.714 nan 8.360 nan 0.000 0.450 156 Y N 0.924 121.244 120.300 0.033 0.000 2.181 156 Y HA -0.156 4.394 4.550 0.001 0.000 0.288 156 Y C 1.883 177.822 175.900 0.065 0.000 1.146 156 Y CA 1.718 59.852 58.100 0.058 0.000 1.164 156 Y CB -0.038 38.475 38.460 0.089 0.000 0.982 156 Y HN 0.036 nan 8.280 nan 0.000 0.515 157 L N -0.060 121.253 121.223 0.149 0.000 2.558 157 L HA 0.081 4.421 4.340 0.001 0.000 0.225 157 L C 0.471 177.387 176.870 0.077 0.000 1.128 157 L CA 0.418 55.337 54.840 0.131 0.000 0.868 157 L CB -0.234 41.984 42.059 0.264 0.000 1.006 157 L HN 0.082 nan 8.230 nan 0.000 0.454 158 R N -0.477 120.039 120.500 0.027 0.000 3.267 158 R HA -0.132 4.209 4.340 0.001 0.000 0.254 158 R C -0.642 175.685 176.300 0.044 0.000 0.993 158 R CA 0.232 56.343 56.100 0.017 0.000 0.670 158 R CB -1.830 28.466 30.300 -0.007 0.000 1.125 158 R HN 0.190 nan 8.270 nan 0.000 0.434 159 V N -0.526 119.404 119.914 0.027 0.000 3.141 159 V HA 0.851 4.972 4.120 0.001 0.000 0.312 159 V C -0.423 175.641 176.094 -0.049 0.000 1.157 159 V CA -0.230 62.071 62.300 0.002 0.000 1.041 159 V CB 2.213 34.016 31.823 -0.034 0.000 1.071 159 V HN 0.377 nan 8.190 nan 0.000 0.441 160 A N 4.084 126.865 122.820 -0.065 0.000 2.425 160 A HA 0.548 4.869 4.320 0.001 0.000 0.249 160 A C -1.844 175.658 177.584 -0.135 0.000 1.084 160 A CA -0.859 51.129 52.037 -0.081 0.000 0.781 160 A CB 0.154 19.114 19.000 -0.066 0.000 1.019 160 A HN 0.745 nan 8.150 nan 0.000 0.490 161 P HA -0.222 nan 4.420 nan 0.000 0.216 161 P C 1.379 178.541 177.300 -0.229 0.000 1.150 161 P CA 1.497 64.494 63.100 -0.171 0.000 0.837 161 P CB 0.072 31.701 31.700 -0.118 0.000 0.786 162 Q N -0.926 118.769 119.800 -0.175 0.000 2.364 162 Q HA -0.050 4.291 4.340 0.001 0.000 0.209 162 Q C 1.414 177.246 176.000 -0.280 0.000 0.977 162 Q CA 1.446 57.142 55.803 -0.180 0.000 0.885 162 Q CB -1.229 27.458 28.738 -0.085 0.000 0.941 162 Q HN 0.188 nan 8.270 nan 0.000 0.464 163 S N 0.245 115.762 115.700 -0.305 0.000 2.548 163 S HA 0.144 4.614 4.470 0.001 0.000 0.215 163 S C 0.483 174.722 174.600 -0.601 0.000 0.976 163 S CA -0.247 57.751 58.200 -0.338 0.000 0.908 163 S CB 0.505 63.572 63.200 -0.221 0.000 0.781 163 S HN 0.136 nan 8.310 nan 0.000 0.519 164 V N 3.051 122.562 119.914 -0.673 0.000 2.364 164 V HA 0.265 4.386 4.120 0.001 0.000 0.272 164 V C -0.761 174.820 176.094 -0.854 0.000 1.036 164 V CA -0.489 61.416 62.300 -0.658 0.000 0.880 164 V CB 0.352 31.875 31.823 -0.500 0.000 0.991 164 V HN 0.370 nan 8.190 nan 0.000 0.460 165 H N 3.503 122.356 119.070 -0.361 0.000 2.683 165 H HA 0.764 5.320 4.556 0.001 0.000 0.270 165 H C 0.147 175.124 175.328 -0.585 0.000 1.201 165 H CA 0.169 55.960 56.048 -0.428 0.000 1.277 165 H CB 1.135 30.729 29.762 -0.281 0.000 1.400 165 H HN 0.851 nan 8.280 nan 0.000 0.504 166 A N 2.314 124.699 122.820 -0.725 0.000 2.556 166 A HA 0.725 5.046 4.320 0.001 0.000 0.294 166 A C -1.777 175.360 177.584 -0.745 0.000 1.091 166 A CA -0.748 50.867 52.037 -0.704 0.000 0.704 166 A CB 1.371 19.868 19.000 -0.838 0.000 1.300 166 A HN 0.454 nan 8.150 nan 0.000 0.406 167 Y N -0.473 119.880 120.300 0.087 0.000 2.499 167 Y HA 0.571 5.122 4.550 0.001 0.000 0.347 167 Y C -0.148 175.822 175.900 0.116 0.000 0.987 167 Y CA -0.999 57.159 58.100 0.096 0.000 1.044 167 Y CB 2.271 40.748 38.460 0.029 0.000 1.245 167 Y HN 0.407 nan 8.280 nan 0.000 0.461 168 V N 4.719 124.766 119.914 0.222 0.000 2.398 168 V HA 0.508 4.629 4.120 0.001 0.000 0.286 168 V C -0.242 175.893 176.094 0.069 0.000 1.026 168 V CA -0.704 61.630 62.300 0.057 0.000 0.868 168 V CB 1.037 32.858 31.823 -0.002 0.000 0.982 168 V HN 0.581 nan 8.190 nan 0.000 0.443 169 L N 3.629 124.871 121.223 0.031 0.000 2.286 169 L HA 1.008 5.349 4.340 0.001 0.000 0.265 169 L C 0.921 177.795 176.870 0.008 0.000 1.012 169 L CA -0.189 54.660 54.840 0.015 0.000 0.818 169 L CB 1.703 43.765 42.059 0.005 0.000 1.337 169 L HN 0.868 nan 8.230 nan 0.000 0.438 170 G N 0.597 109.398 108.800 0.000 0.000 2.499 170 G HA2 -0.225 3.736 3.960 0.001 0.000 0.232 170 G HA3 -0.225 3.736 3.960 0.001 0.000 0.232 170 G C -0.394 174.518 174.900 0.019 0.000 1.251 170 G CA -0.066 45.037 45.100 0.005 0.000 0.917 170 G HN 0.829 nan 8.290 nan 0.000 0.580 171 E N 0.497 120.709 120.200 0.020 0.000 2.414 171 E HA 0.192 4.542 4.350 0.001 0.000 0.263 171 E C 0.106 176.740 176.600 0.058 0.000 1.000 171 E CA -0.159 56.261 56.400 0.033 0.000 0.914 171 E CB 0.206 29.914 29.700 0.015 0.000 0.948 171 E HN 0.637 nan 8.360 nan 0.000 0.444 172 H N 3.821 122.876 119.070 -0.024 0.000 3.224 172 H HA 0.341 4.898 4.556 0.001 0.000 0.265 172 H C -0.027 175.275 175.328 -0.044 0.000 1.461 172 H CA 1.170 57.197 56.048 -0.035 0.000 1.509 172 H CB -0.348 29.393 29.762 -0.035 0.000 1.686 172 H HN 0.662 nan 8.280 nan 0.000 0.514 173 G N 3.147 111.796 108.800 -0.253 0.000 2.368 173 G HA2 -0.129 3.832 3.960 0.001 0.000 0.269 173 G HA3 -0.129 3.832 3.960 0.001 0.000 0.269 173 G C -0.035 174.804 174.900 -0.102 0.000 1.291 173 G CA -0.146 44.815 45.100 -0.232 0.000 0.903 173 G HN 0.340 nan 8.290 nan 0.000 0.483 174 D N 0.318 120.700 120.400 -0.030 0.000 2.218 174 D HA -0.045 4.595 4.640 0.001 0.000 0.204 174 D C 2.527 178.831 176.300 0.006 0.000 0.976 174 D CA 1.888 55.901 54.000 0.021 0.000 0.853 174 D CB 0.007 40.841 40.800 0.056 0.000 0.939 174 D HN 0.473 nan 8.370 nan 0.000 0.481 175 S N -0.490 115.208 115.700 -0.003 0.000 2.605 175 S HA 0.057 4.527 4.470 0.001 0.000 0.217 175 S C 0.574 175.171 174.600 -0.005 0.000 0.958 175 S CA -0.475 57.725 58.200 0.000 0.000 0.919 175 S CB 0.022 63.225 63.200 0.006 0.000 0.780 175 S HN 0.051 nan 8.310 nan 0.000 0.507 176 E N 1.083 121.273 120.200 -0.017 0.000 2.604 176 E HA 0.049 4.400 4.350 0.001 0.000 0.267 176 E C -1.008 175.573 176.600 -0.030 0.000 0.970 176 E CA 0.379 56.764 56.400 -0.024 0.000 0.956 176 E CB 0.535 30.209 29.700 -0.044 0.000 0.939 176 E HN 0.220 nan 8.360 nan 0.000 0.465 177 V N 5.234 125.130 119.914 -0.031 0.000 2.378 177 V HA 0.161 4.282 4.120 0.001 0.000 0.288 177 V C -0.460 175.581 176.094 -0.089 0.000 1.016 177 V CA -0.745 61.538 62.300 -0.029 0.000 0.840 177 V CB 1.081 32.909 31.823 0.008 0.000 0.994 177 V HN 0.441 nan 8.190 nan 0.000 0.431 178 L N 5.710 126.827 121.223 -0.176 0.000 2.319 178 L HA 0.331 4.671 4.340 0.001 0.000 0.280 178 L C 0.184 176.937 176.870 -0.196 0.000 1.099 178 L CA 0.368 54.922 54.840 -0.477 0.000 0.828 178 L CB 1.494 43.003 42.059 -0.917 0.000 1.150 178 L HN 0.434 nan 8.230 nan 0.000 0.442 179 V N 4.535 124.416 119.914 -0.057 0.000 2.304 179 V HA 0.045 4.165 4.120 0.001 0.000 0.262 179 V C 0.229 176.427 176.094 0.173 0.000 1.061 179 V CA -0.276 62.099 62.300 0.126 0.000 0.872 179 V CB -0.001 31.930 31.823 0.181 0.000 1.077 179 V HN 0.822 nan 8.190 nan 0.000 0.480 180 W N 2.034 123.451 121.300 0.195 0.000 2.523 180 W HA -0.066 4.595 4.660 0.001 0.000 0.278 180 W C 2.640 179.228 176.519 0.115 0.000 1.236 180 W CA 0.985 58.447 57.345 0.195 0.000 1.306 180 W CB -0.315 29.229 29.460 0.139 0.000 1.101 180 W HN 0.670 nan 8.180 nan 0.000 0.577 181 S N 0.102 115.991 115.700 0.315 0.000 2.356 181 S HA -0.176 4.295 4.470 0.001 0.000 0.223 181 S C 1.641 176.333 174.600 0.154 0.000 1.032 181 S CA 1.559 59.881 58.200 0.203 0.000 1.005 181 S CB -1.065 62.228 63.200 0.155 0.000 0.867 181 S HN 0.145 nan 8.310 nan 0.000 0.449 182 S N 0.959 116.746 115.700 0.144 0.000 2.568 182 S HA 0.707 5.178 4.470 0.001 0.000 0.232 182 S C 0.486 175.140 174.600 0.090 0.000 0.975 182 S CA -0.222 58.046 58.200 0.113 0.000 0.949 182 S CB -0.111 63.159 63.200 0.116 0.000 0.829 182 S HN 0.760 nan 8.310 nan 0.000 0.479 183 A N 1.532 124.393 122.820 0.069 0.000 2.425 183 A HA 0.546 4.866 4.320 0.001 0.000 0.242 183 A C 0.235 177.805 177.584 -0.024 0.000 1.077 183 A CA -0.096 51.921 52.037 -0.034 0.000 0.781 183 A CB 0.297 19.221 19.000 -0.126 0.000 1.020 183 A HN 0.591 nan 8.150 nan 0.000 0.494 184 Q N -0.275 119.485 119.800 -0.067 0.000 2.456 184 Q HA 0.606 4.946 4.340 0.001 0.000 0.283 184 Q C -1.712 174.218 176.000 -0.117 0.000 1.084 184 Q CA -0.881 54.899 55.803 -0.038 0.000 0.801 184 Q CB 2.626 31.371 28.738 0.012 0.000 1.434 184 Q HN 0.490 nan 8.270 nan 0.000 0.419 185 V N 0.608 120.418 119.914 -0.172 0.000 2.443 185 V HA 0.458 4.578 4.120 0.001 0.000 0.293 185 V C 0.622 176.562 176.094 -0.256 0.000 1.021 185 V CA -0.098 61.968 62.300 -0.391 0.000 0.848 185 V CB 1.164 32.429 31.823 -0.930 0.000 0.998 185 V HN 1.058 nan 8.190 nan 0.000 0.424 186 G N 3.429 112.167 108.800 -0.104 0.000 2.341 186 G HA2 0.056 4.017 3.960 0.001 0.000 0.292 186 G HA3 0.056 4.017 3.960 0.001 0.000 0.292 186 G C 1.207 176.130 174.900 0.038 0.000 1.021 186 G CA 0.949 46.048 45.100 -0.002 0.000 0.905 186 G HN 2.355 nan 8.290 nan 0.000 0.508 187 G N -3.436 105.385 108.800 0.034 0.000 2.195 187 G HA2 -0.031 3.930 3.960 0.001 0.000 0.246 187 G HA3 -0.031 3.930 3.960 0.001 0.000 0.246 187 G C 0.355 175.285 174.900 0.049 0.000 0.984 187 G CA 0.444 45.559 45.100 0.025 0.000 0.633 187 G HN 1.686 nan 8.290 nan 0.000 0.525 188 V N 1.830 121.789 119.914 0.075 0.000 2.427 188 V HA 0.511 4.632 4.120 0.001 0.000 0.286 188 V C -1.834 174.323 176.094 0.104 0.000 1.034 188 V CA -1.955 60.419 62.300 0.123 0.000 0.893 188 V CB 1.713 33.692 31.823 0.260 0.000 0.982 188 V HN 0.057 nan 8.190 nan 0.000 0.452 189 P HA -0.017 nan 4.420 nan 0.000 0.264 189 P C 0.753 178.126 177.300 0.123 0.000 1.183 189 P CA 0.012 63.166 63.100 0.090 0.000 0.763 189 P CB 0.567 32.318 31.700 0.084 0.000 0.807 190 L N 5.360 126.643 121.223 0.101 0.000 1.997 190 L HA -0.232 4.108 4.340 0.001 0.000 0.216 190 L C 1.890 178.873 176.870 0.188 0.000 1.074 190 L CA 2.000 56.917 54.840 0.128 0.000 0.763 190 L CB -1.218 40.901 42.059 0.101 0.000 0.890 190 L HN 0.376 nan 8.230 nan 0.000 0.434 191 L N -0.757 120.559 121.223 0.155 0.000 2.042 191 L HA -0.244 4.097 4.340 0.001 0.000 0.210 191 L C 2.579 179.525 176.870 0.127 0.000 1.076 191 L CA 1.800 56.721 54.840 0.135 0.000 0.749 191 L CB -0.626 41.493 42.059 0.100 0.000 0.893 191 L HN 0.417 nan 8.230 nan 0.000 0.432 192 E N -0.652 119.621 120.200 0.122 0.000 2.106 192 E HA -0.244 4.106 4.350 0.001 0.000 0.192 192 E C 2.029 178.692 176.600 0.104 0.000 0.984 192 E CA 1.220 57.677 56.400 0.095 0.000 0.806 192 E CB -0.180 29.571 29.700 0.086 0.000 0.750 192 E HN 0.362 nan 8.360 nan 0.000 0.458 193 F N 1.698 121.673 119.950 0.041 0.000 2.075 193 F HA -0.169 4.359 4.527 0.001 0.000 0.297 193 F C 2.369 178.199 175.800 0.050 0.000 1.113 193 F CA 1.504 59.526 58.000 0.037 0.000 1.218 193 F CB -0.336 38.682 39.000 0.029 0.000 0.984 193 F HN -0.051 nan 8.300 nan 0.000 0.472 194 A N -0.080 122.917 122.820 0.295 0.000 1.883 194 A HA -0.254 4.067 4.320 0.001 0.000 0.217 194 A C 2.293 179.927 177.584 0.084 0.000 1.186 194 A CA 1.888 54.064 52.037 0.233 0.000 0.624 194 A CB -1.080 18.097 19.000 0.295 0.000 0.822 194 A HN 0.508 nan 8.150 nan 0.000 0.444 195 E N 0.182 120.420 120.200 0.064 0.000 2.058 195 E HA -0.211 4.139 4.350 0.001 0.000 0.194 195 E C 2.256 178.833 176.600 -0.039 0.000 0.997 195 E CA 1.449 57.861 56.400 0.021 0.000 0.801 195 E CB -0.341 29.375 29.700 0.025 0.000 0.746 195 E HN 0.488 nan 8.360 nan 0.000 0.450 196 A N 1.095 123.857 122.820 -0.096 0.000 1.940 196 A HA -0.181 4.140 4.320 0.001 0.000 0.219 196 A C 2.222 179.693 177.584 -0.187 0.000 1.176 196 A CA 1.769 53.711 52.037 -0.160 0.000 0.631 196 A CB -0.489 18.363 19.000 -0.247 0.000 0.814 196 A HN 0.117 nan 8.150 nan 0.000 0.446 197 R N -0.482 119.881 120.500 -0.228 0.000 2.339 197 R HA 0.104 4.445 4.340 0.001 0.000 0.199 197 R C 1.092 177.334 176.300 -0.098 0.000 1.018 197 R CA 0.809 56.797 56.100 -0.187 0.000 1.036 197 R CB -0.905 29.297 30.300 -0.163 0.000 0.899 197 R HN 0.854 nan 8.270 nan 0.000 0.473 198 G N 0.859 109.619 108.800 -0.066 0.000 2.272 198 G HA2 -0.310 3.651 3.960 0.001 0.000 0.280 198 G HA3 -0.310 3.651 3.960 0.001 0.000 0.280 198 G C -0.136 174.751 174.900 -0.020 0.000 1.067 198 G CA 0.458 45.536 45.100 -0.037 0.000 0.902 198 G HN 0.422 nan 8.290 nan 0.000 0.500 199 R N -0.569 119.941 120.500 0.017 0.000 2.583 199 R HA 0.478 4.819 4.340 0.001 0.000 0.282 199 R C 0.697 177.134 176.300 0.228 0.000 1.288 199 R CA -0.023 56.112 56.100 0.060 0.000 1.415 199 R CB 0.622 30.860 30.300 -0.102 0.000 1.331 199 R HN 0.751 nan 8.270 nan 0.000 0.719 200 A N 1.541 124.451 122.820 0.150 0.000 2.567 200 A HA 0.080 4.400 4.320 0.001 0.000 0.240 200 A C 0.421 178.106 177.584 0.168 0.000 1.053 200 A CA 0.182 52.303 52.037 0.139 0.000 0.755 200 A CB 0.072 19.115 19.000 0.072 0.000 0.978 200 A HN 0.475 nan 8.150 nan 0.000 0.507 201 L N 3.646 124.931 121.223 0.105 0.000 2.369 201 L HA 0.191 4.532 4.340 0.001 0.000 0.279 201 L C 1.146 177.963 176.870 -0.088 0.000 1.108 201 L CA -0.082 54.727 54.840 -0.051 0.000 0.852 201 L CB 0.450 42.416 42.059 -0.156 0.000 1.169 201 L HN 0.874 nan 8.230 nan 0.000 0.452 202 S N 3.174 118.832 115.700 -0.070 0.000 2.632 202 S HA 0.378 4.849 4.470 0.001 0.000 0.267 202 S C -1.785 172.726 174.600 -0.148 0.000 1.276 202 S CA -1.255 56.899 58.200 -0.078 0.000 0.998 202 S CB 1.053 64.237 63.200 -0.026 0.000 0.953 202 S HN 0.354 nan 8.310 nan 0.000 0.547 203 P HA -0.122 nan 4.420 nan 0.000 0.217 203 P C 0.995 178.216 177.300 -0.132 0.000 1.151 203 P CA 1.387 64.394 63.100 -0.155 0.000 0.849 203 P CB -0.006 31.632 31.700 -0.103 0.000 0.787 204 E N -0.801 119.350 120.200 -0.082 0.000 2.072 204 E HA -0.147 4.204 4.350 0.001 0.000 0.191 204 E C 1.774 178.345 176.600 -0.048 0.000 0.985 204 E CA 1.086 57.457 56.400 -0.048 0.000 0.801 204 E CB -0.881 28.809 29.700 -0.017 0.000 0.750 204 E HN 0.290 nan 8.360 nan 0.000 0.452 205 D N 0.289 120.644 120.400 -0.074 0.000 2.097 205 D HA -0.129 4.512 4.640 0.001 0.000 0.195 205 D C 1.954 178.180 176.300 -0.122 0.000 0.989 205 D CA 1.005 54.942 54.000 -0.105 0.000 0.827 205 D CB -0.190 40.469 40.800 -0.236 0.000 0.966 205 D HN 0.116 nan 8.370 nan 0.000 0.456 206 R N 0.825 121.174 120.500 -0.252 0.000 2.096 206 R HA -0.007 4.333 4.340 0.001 0.000 0.235 206 R C 2.366 178.628 176.300 -0.063 0.000 1.127 206 R CA 1.192 57.073 56.100 -0.365 0.000 0.968 206 R CB -0.273 29.482 30.300 -0.907 0.000 0.861 206 R HN 0.093 nan 8.270 nan 0.000 0.440 207 A N 1.384 124.158 122.820 -0.077 0.000 1.902 207 A HA -0.198 4.123 4.320 0.001 0.000 0.217 207 A C 2.153 179.760 177.584 0.038 0.000 1.181 207 A CA 1.457 53.486 52.037 -0.012 0.000 0.623 207 A CB -0.495 18.487 19.000 -0.029 0.000 0.818 207 A HN 0.268 nan 8.150 nan 0.000 0.443 208 R N -0.205 120.319 120.500 0.041 0.000 2.066 208 R HA -0.075 4.266 4.340 0.001 0.000 0.232 208 R C 1.947 178.308 176.300 0.100 0.000 1.131 208 R CA 1.838 57.976 56.100 0.063 0.000 0.955 208 R CB -0.432 29.905 30.300 0.062 0.000 0.851 208 R HN 0.499 nan 8.270 nan 0.000 0.432 209 I N 1.484 122.145 120.570 0.152 0.000 2.226 209 I HA -0.280 3.890 4.170 0.001 0.000 0.245 209 I C 2.462 178.686 176.117 0.178 0.000 1.100 209 I CA 1.546 62.974 61.300 0.213 0.000 1.374 209 I CB -0.505 37.719 38.000 0.373 0.000 1.057 209 I HN 0.390 nan 8.210 nan 0.000 0.413 210 D N 0.973 121.493 120.400 0.200 0.000 2.104 210 D HA -0.279 4.362 4.640 0.001 0.000 0.194 210 D C 2.021 178.353 176.300 0.052 0.000 0.994 210 D CA 1.601 55.666 54.000 0.108 0.000 0.830 210 D CB 0.016 40.892 40.800 0.126 0.000 0.959 210 D HN 0.418 nan 8.370 nan 0.000 0.452 211 E N -0.355 119.882 120.200 0.062 0.000 2.110 211 E HA -0.126 4.225 4.350 0.001 0.000 0.193 211 E C 2.100 178.734 176.600 0.057 0.000 0.988 211 E CA 1.014 57.446 56.400 0.053 0.000 0.804 211 E CB -0.309 29.420 29.700 0.048 0.000 0.745 211 E HN 0.360 nan 8.360 nan 0.000 0.458 212 G N 0.433 109.271 108.800 0.065 0.000 2.442 212 G HA2 -0.243 3.717 3.960 0.001 0.000 0.219 212 G HA3 -0.243 3.717 3.960 0.001 0.000 0.219 212 G C 1.599 176.528 174.900 0.048 0.000 1.141 212 G CA 1.024 46.162 45.100 0.064 0.000 0.763 212 G HN 0.221 nan 8.290 nan 0.000 0.554 213 V N 0.154 120.087 119.914 0.032 0.000 2.346 213 V HA -0.005 4.116 4.120 0.001 0.000 0.244 213 V C 2.672 178.759 176.094 -0.012 0.000 1.037 213 V CA 1.812 64.113 62.300 0.001 0.000 1.029 213 V CB -0.363 31.421 31.823 -0.065 0.000 0.663 213 V HN 0.349 nan 8.190 nan 0.000 0.454 214 R N -0.109 120.388 120.500 -0.004 0.000 2.193 214 R HA 0.037 4.377 4.340 0.001 0.000 0.213 214 R C 1.862 178.188 176.300 0.043 0.000 1.055 214 R CA 0.850 56.949 56.100 -0.002 0.000 0.995 214 R CB 0.120 30.431 30.300 0.018 0.000 0.893 214 R HN 0.375 nan 8.270 nan 0.000 0.459 215 R N -1.058 119.493 120.500 0.085 0.000 2.543 215 R HA 0.242 4.583 4.340 0.001 0.000 0.323 215 R C 1.225 177.585 176.300 0.100 0.000 1.002 215 R CA 0.294 56.515 56.100 0.201 0.000 1.106 215 R CB 1.067 31.499 30.300 0.219 0.000 1.280 215 R HN 0.092 nan 8.270 nan 0.000 0.549 216 A N 1.321 124.150 122.820 0.015 0.000 1.902 216 A HA -0.118 4.202 4.320 0.001 0.000 0.217 216 A C 2.284 179.854 177.584 -0.024 0.000 1.181 216 A CA 1.884 53.925 52.037 0.007 0.000 0.623 216 A CB -0.297 18.706 19.000 0.005 0.000 0.818 216 A HN 0.344 nan 8.150 nan 0.000 0.443 217 A N -1.252 121.501 122.820 -0.113 0.000 1.873 217 A HA -0.026 4.295 4.320 0.001 0.000 0.215 217 A C 2.049 179.571 177.584 -0.102 0.000 1.186 217 A CA 1.526 53.475 52.037 -0.147 0.000 0.616 217 A CB -0.873 17.973 19.000 -0.258 0.000 0.823 217 A HN 0.534 nan 8.150 nan 0.000 0.442 218 Y N 0.029 120.319 120.300 -0.017 0.000 2.114 218 Y HA -0.248 4.303 4.550 0.001 0.000 0.282 218 Y C 2.618 178.514 175.900 -0.007 0.000 1.165 218 Y CA 1.759 59.851 58.100 -0.014 0.000 1.148 218 Y CB -0.621 37.829 38.460 -0.017 0.000 0.972 218 Y HN 0.237 nan 8.280 nan 0.000 0.504 219 R N -0.204 120.388 120.500 0.152 0.000 2.091 219 R HA -0.169 4.172 4.340 0.001 0.000 0.238 219 R C 2.225 178.557 176.300 0.052 0.000 1.136 219 R CA 1.853 58.005 56.100 0.086 0.000 0.959 219 R CB -0.562 29.777 30.300 0.065 0.000 0.856 219 R HN 0.365 nan 8.270 nan 0.000 0.437 220 I N 0.494 121.082 120.570 0.030 0.000 2.252 220 I HA -0.253 3.917 4.170 0.001 0.000 0.245 220 I C 2.028 178.150 176.117 0.009 0.000 1.102 220 I CA 0.779 62.080 61.300 0.003 0.000 1.385 220 I CB -0.158 37.823 38.000 -0.031 0.000 1.064 220 I HN 0.112 nan 8.210 nan 0.000 0.414 221 I N 0.884 121.471 120.570 0.029 0.000 2.208 221 I HA -0.262 3.909 4.170 0.001 0.000 0.245 221 I C 2.340 178.487 176.117 0.051 0.000 1.097 221 I CA 1.764 63.091 61.300 0.045 0.000 1.363 221 I CB -1.256 36.791 38.000 0.078 0.000 1.051 221 I HN 0.365 nan 8.210 nan 0.000 0.413 222 E N 0.387 120.623 120.200 0.060 0.000 2.268 222 E HA -0.097 4.254 4.350 0.001 0.000 0.195 222 E C 2.208 178.829 176.600 0.035 0.000 0.995 222 E CA 0.960 57.389 56.400 0.048 0.000 0.836 222 E CB -0.155 29.573 29.700 0.048 0.000 0.763 222 E HN 0.584 nan 8.360 nan 0.000 0.491 223 G N 1.635 110.454 108.800 0.032 0.000 2.608 223 G HA2 -0.132 3.828 3.960 0.001 0.000 0.210 223 G HA3 -0.132 3.828 3.960 0.001 0.000 0.210 223 G C 1.381 176.298 174.900 0.028 0.000 1.139 223 G CA 0.326 45.442 45.100 0.027 0.000 0.812 223 G HN 0.203 nan 8.290 nan 0.000 0.529 224 K N -1.688 118.728 120.400 0.027 0.000 2.582 224 K HA 0.422 4.743 4.320 0.001 0.000 0.204 224 K C 1.267 177.899 176.600 0.053 0.000 1.221 224 K CA 0.675 56.985 56.287 0.038 0.000 1.048 224 K CB 0.614 33.130 32.500 0.027 0.000 1.011 224 K HN 0.449 nan 8.250 nan 0.000 0.597 225 G N 0.566 109.394 108.800 0.046 0.000 2.241 225 G HA2 -0.191 3.769 3.960 0.001 0.000 0.244 225 G HA3 -0.191 3.769 3.960 0.001 0.000 0.244 225 G C 0.182 175.120 174.900 0.063 0.000 0.998 225 G CA -0.005 45.127 45.100 0.054 0.000 0.621 225 G HN 0.971 nan 8.290 nan 0.000 0.519 226 A N -1.237 121.626 122.820 0.071 0.000 2.599 226 A HA 0.883 5.204 4.320 0.001 0.000 0.294 226 A C -0.168 177.428 177.584 0.019 0.000 1.055 226 A CA 0.823 52.910 52.037 0.083 0.000 0.683 226 A CB 0.588 19.674 19.000 0.144 0.000 1.278 226 A HN 1.912 nan 8.150 nan 0.000 0.412 227 T N -1.136 113.413 114.554 -0.009 0.000 2.929 227 T HA 0.706 5.056 4.350 0.001 0.000 0.284 227 T C 0.125 174.793 174.700 -0.052 0.000 1.014 227 T CA 0.521 62.535 62.100 -0.143 0.000 1.051 227 T CB 0.955 69.780 68.868 -0.072 0.000 1.028 227 T HN 1.782 nan 8.240 nan 0.000 0.485 228 Y N -1.318 118.905 120.300 -0.128 0.000 2.498 228 Y HA 0.254 4.804 4.550 0.001 0.000 0.298 228 Y C 1.369 177.216 175.900 -0.089 0.000 0.994 228 Y CA -0.729 57.279 58.100 -0.154 0.000 0.958 228 Y CB -0.429 37.885 38.460 -0.243 0.000 1.402 228 Y HN 0.492 nan 8.280 nan 0.000 0.581 229 Y N 2.346 122.598 120.300 -0.080 0.000 2.145 229 Y HA 0.095 4.645 4.550 0.001 0.000 0.286 229 Y C 2.671 178.579 175.900 0.014 0.000 1.145 229 Y CA 1.609 59.723 58.100 0.023 0.000 1.148 229 Y CB -1.001 37.429 38.460 -0.050 0.000 0.981 229 Y HN 0.357 nan 8.280 nan 0.000 0.507 230 G N -0.184 108.690 108.800 0.124 0.000 2.433 230 G HA2 -0.271 3.689 3.960 0.001 0.000 0.216 230 G HA3 -0.271 3.689 3.960 0.001 0.000 0.216 230 G C 1.717 176.650 174.900 0.056 0.000 1.186 230 G CA 1.135 46.278 45.100 0.072 0.000 0.779 230 G HN 0.365 nan 8.290 nan 0.000 0.543 231 I N 1.828 122.424 120.570 0.042 0.000 2.394 231 I HA 0.078 4.249 4.170 0.001 0.000 0.251 231 I C 2.709 178.847 176.117 0.034 0.000 1.136 231 I CA 1.300 62.612 61.300 0.020 0.000 1.425 231 I CB -0.621 37.382 38.000 0.005 0.000 1.079 231 I HN 0.107 nan 8.210 nan 0.000 0.425 232 G N 0.137 108.985 108.800 0.080 0.000 2.446 232 G HA2 -0.302 3.658 3.960 0.001 0.000 0.217 232 G HA3 -0.302 3.658 3.960 0.001 0.000 0.217 232 G C 1.736 176.676 174.900 0.065 0.000 1.168 232 G CA 0.832 45.986 45.100 0.091 0.000 0.771 232 G HN 0.571 nan 8.290 nan 0.000 0.551 233 A N 0.654 123.519 122.820 0.074 0.000 1.930 233 A HA 0.235 4.555 4.320 0.001 0.000 0.217 233 A C 2.683 180.272 177.584 0.009 0.000 1.175 233 A CA 1.928 53.989 52.037 0.040 0.000 0.627 233 A CB -0.921 18.106 19.000 0.045 0.000 0.815 233 A HN 0.529 nan 8.150 nan 0.000 0.443 234 G N 0.015 108.819 108.800 0.006 0.000 2.421 234 G HA2 -0.164 3.796 3.960 0.001 0.000 0.216 234 G HA3 -0.164 3.796 3.960 0.001 0.000 0.216 234 G C 1.549 176.414 174.900 -0.059 0.000 1.171 234 G CA 1.069 46.156 45.100 -0.021 0.000 0.775 234 G HN 0.420 nan 8.290 nan 0.000 0.543 235 L N 0.771 121.967 121.223 -0.045 0.000 2.046 235 L HA -0.032 4.309 4.340 0.001 0.000 0.208 235 L C 3.403 180.232 176.870 -0.068 0.000 1.077 235 L CA 1.022 55.826 54.840 -0.061 0.000 0.747 235 L CB -0.356 41.681 42.059 -0.038 0.000 0.896 235 L HN 0.294 nan 8.230 nan 0.000 0.432 236 A N -0.063 122.731 122.820 -0.043 0.000 1.940 236 A HA -0.260 4.061 4.320 0.001 0.000 0.219 236 A C 2.346 179.889 177.584 -0.068 0.000 1.176 236 A CA 1.901 53.911 52.037 -0.044 0.000 0.631 236 A CB -0.465 18.522 19.000 -0.021 0.000 0.814 236 A HN 0.284 nan 8.150 nan 0.000 0.446 237 R N -0.017 120.435 120.500 -0.080 0.000 2.075 237 R HA 0.059 4.399 4.340 0.001 0.000 0.232 237 R C 1.886 178.052 176.300 -0.224 0.000 1.126 237 R CA 1.408 57.444 56.100 -0.107 0.000 0.963 237 R CB -0.731 29.526 30.300 -0.071 0.000 0.858 237 R HN 0.523 nan 8.270 nan 0.000 0.435 238 L N -0.508 120.547 121.223 -0.280 0.000 2.046 238 L HA -0.145 4.196 4.340 0.001 0.000 0.208 238 L C 2.252 179.000 176.870 -0.203 0.000 1.077 238 L CA 1.035 55.665 54.840 -0.350 0.000 0.747 238 L CB -0.544 41.347 42.059 -0.280 0.000 0.896 238 L HN 0.029 nan 8.230 nan 0.000 0.432 239 V N 0.215 120.049 119.914 -0.132 0.000 2.332 239 V HA -0.320 3.801 4.120 0.001 0.000 0.248 239 V C 2.713 178.761 176.094 -0.076 0.000 1.055 239 V CA 2.186 64.434 62.300 -0.087 0.000 1.038 239 V CB -0.685 31.098 31.823 -0.066 0.000 0.651 239 V HN 0.489 nan 8.190 nan 0.000 0.450 240 R N 0.548 121.000 120.500 -0.080 0.000 2.096 240 R HA -0.132 4.208 4.340 0.001 0.000 0.235 240 R C 2.228 178.503 176.300 -0.042 0.000 1.127 240 R CA 1.711 57.778 56.100 -0.056 0.000 0.968 240 R CB -0.527 29.745 30.300 -0.048 0.000 0.861 240 R HN 0.444 nan 8.270 nan 0.000 0.440 241 A N 0.954 123.733 122.820 -0.069 0.000 1.902 241 A HA -0.122 4.199 4.320 0.001 0.000 0.217 241 A C 2.167 179.744 177.584 -0.013 0.000 1.181 241 A CA 1.546 53.571 52.037 -0.020 0.000 0.623 241 A CB -0.490 18.460 19.000 -0.083 0.000 0.818 241 A HN 0.401 nan 8.150 nan 0.000 0.443 242 I N -0.329 120.215 120.570 -0.044 0.000 2.202 242 I HA -0.224 3.946 4.170 0.001 0.000 0.242 242 I C 2.259 178.369 176.117 -0.012 0.000 1.091 242 I CA 1.076 62.362 61.300 -0.024 0.000 1.368 242 I CB -0.293 37.685 38.000 -0.036 0.000 1.058 242 I HN 0.272 nan 8.210 nan 0.000 0.410 243 L N 0.154 121.366 121.223 -0.019 0.000 2.217 243 L HA -0.124 4.216 4.340 0.001 0.000 0.211 243 L C 2.447 179.314 176.870 -0.005 0.000 1.107 243 L CA 1.678 56.512 54.840 -0.011 0.000 0.783 243 L CB -0.983 41.066 42.059 -0.017 0.000 0.919 243 L HN 0.426 nan 8.230 nan 0.000 0.442 244 T N -5.282 109.270 114.554 -0.003 0.000 3.107 244 T HA 0.006 4.356 4.350 0.001 0.000 0.249 244 T C 0.673 175.380 174.700 0.011 0.000 1.096 244 T CA 0.120 62.222 62.100 0.003 0.000 1.012 244 T CB -0.059 68.812 68.868 0.004 0.000 0.977 244 T HN 0.230 nan 8.240 nan 0.000 0.527 245 D N 1.379 121.787 120.400 0.014 0.000 2.699 245 D HA -0.184 4.457 4.640 0.001 0.000 0.239 245 D C 0.659 176.976 176.300 0.028 0.000 1.136 245 D CA 0.882 54.894 54.000 0.019 0.000 0.668 245 D CB -1.483 39.327 40.800 0.015 0.000 1.060 245 D HN 0.734 nan 8.370 nan 0.000 0.429 246 E N 0.783 121.008 120.200 0.043 0.000 2.085 246 E HA -0.236 4.115 4.350 0.001 0.000 0.194 246 E C 0.511 177.143 176.600 0.054 0.000 0.994 246 E CA 1.363 57.798 56.400 0.058 0.000 0.801 246 E CB 0.142 29.904 29.700 0.103 0.000 0.743 246 E HN 0.259 nan 8.360 nan 0.000 0.453 247 K N -0.520 119.917 120.400 0.062 0.000 3.117 247 K HA -0.145 4.175 4.320 0.001 0.000 0.269 247 K C -0.191 176.431 176.600 0.036 0.000 1.098 247 K CA 0.906 57.220 56.287 0.045 0.000 0.785 247 K CB -2.466 30.047 32.500 0.022 0.000 1.242 247 K HN 0.338 nan 8.250 nan 0.000 0.491 248 G N -0.448 108.397 108.800 0.076 0.000 2.477 248 G HA2 0.526 4.487 3.960 0.001 0.000 0.304 248 G HA3 0.526 4.487 3.960 0.001 0.000 0.304 248 G C -0.175 174.669 174.900 -0.092 0.000 1.175 248 G CA -0.637 44.448 45.100 -0.025 0.000 0.907 248 G HN 0.031 nan 8.290 nan 0.000 0.509 249 V N 0.915 120.673 119.914 -0.260 0.000 2.498 249 V HA 0.412 4.533 4.120 0.001 0.000 0.279 249 V C -0.852 174.964 176.094 -0.462 0.000 1.048 249 V CA -0.022 62.143 62.300 -0.224 0.000 0.967 249 V CB 0.189 31.925 31.823 -0.144 0.000 0.988 249 V HN 0.582 nan 8.190 nan 0.000 0.473 250 Y N 1.027 121.322 120.300 -0.008 0.000 2.504 250 Y HA 0.407 4.958 4.550 0.001 0.000 0.344 250 Y C 0.526 176.408 175.900 -0.030 0.000 1.023 250 Y CA -1.109 56.998 58.100 0.012 0.000 1.020 250 Y CB 2.049 40.509 38.460 0.000 0.000 1.282 250 Y HN 0.619 nan 8.280 nan 0.000 0.454 251 T N 0.733 115.378 114.554 0.151 0.000 2.987 251 T HA 0.525 4.876 4.350 0.001 0.000 0.288 251 T C -0.262 174.466 174.700 0.047 0.000 0.981 251 T CA -0.493 61.639 62.100 0.053 0.000 1.031 251 T CB -1.125 67.796 68.868 0.089 0.000 0.976 251 T HN 0.551 nan 8.240 nan 0.000 0.612 252 V N 0.120 120.043 119.914 0.015 0.000 3.046 252 V HA 0.839 4.960 4.120 0.001 0.000 0.316 252 V C 0.122 176.199 176.094 -0.028 0.000 1.104 252 V CA -1.183 61.113 62.300 -0.007 0.000 1.006 252 V CB 1.744 33.563 31.823 -0.006 0.000 1.058 252 V HN 0.677 nan 8.190 nan 0.000 0.440 253 S N 1.167 116.851 115.700 -0.026 0.000 2.537 253 S HA 0.855 5.326 4.470 0.001 0.000 0.275 253 S C -0.160 174.432 174.600 -0.014 0.000 1.272 253 S CA 0.370 58.557 58.200 -0.022 0.000 1.050 253 S CB 0.535 63.730 63.200 -0.009 0.000 0.961 253 S HN 2.034 nan 8.310 nan 0.000 0.496 254 A N 3.455 126.261 122.820 -0.024 0.000 2.612 254 A HA 0.617 4.938 4.320 0.001 0.000 0.293 254 A C -1.071 176.495 177.584 -0.029 0.000 1.075 254 A CA -0.817 51.212 52.037 -0.013 0.000 0.680 254 A CB 0.475 19.462 19.000 -0.022 0.000 1.279 254 A HN 0.884 nan 8.150 nan 0.000 0.411 255 F N 1.812 121.617 119.950 -0.241 0.000 2.578 255 F HA 0.446 4.973 4.527 0.001 0.000 0.376 255 F C 0.282 175.952 175.800 -0.216 0.000 1.085 255 F CA 1.183 58.986 58.000 -0.328 0.000 1.260 255 F CB 0.608 39.097 39.000 -0.852 0.000 1.095 255 F HN 0.415 nan 8.300 nan 0.000 0.573 256 T N 8.671 122.762 114.554 -0.771 0.000 2.847 256 T HA 0.252 4.602 4.350 0.001 0.000 0.291 256 T C -1.977 172.327 174.700 -0.661 0.000 0.998 256 T CA -1.030 60.773 62.100 -0.495 0.000 0.967 256 T CB 1.775 70.501 68.868 -0.235 0.000 0.954 256 T HN 0.324 nan 8.240 nan 0.000 0.441 257 P HA -0.057 nan 4.420 nan 0.000 0.215 257 P C 0.337 177.525 177.300 -0.186 0.000 1.153 257 P CA 1.122 64.050 63.100 -0.286 0.000 0.853 257 P CB 0.407 32.058 31.700 -0.082 0.000 0.788 258 E N -0.691 119.435 120.200 -0.124 0.000 2.304 258 E HA 0.415 4.766 4.350 0.001 0.000 0.277 258 E C -2.041 174.535 176.600 -0.040 0.000 0.898 258 E CA -0.813 55.535 56.400 -0.087 0.000 0.764 258 E CB 2.287 31.937 29.700 -0.083 0.000 1.216 258 E HN -0.203 nan 8.360 nan 0.000 0.419 259 V N 2.972 122.872 119.914 -0.024 0.000 2.655 259 V HA 0.605 4.725 4.120 0.001 0.000 0.301 259 V C -0.173 175.925 176.094 0.006 0.000 1.082 259 V CA 0.529 62.849 62.300 0.034 0.000 0.899 259 V CB 1.203 33.073 31.823 0.077 0.000 1.014 259 V HN 1.083 nan 8.190 nan 0.000 0.429 260 A N 4.649 127.473 122.820 0.006 0.000 2.783 260 A HA 0.097 4.417 4.320 0.001 0.000 0.292 260 A C 2.064 179.640 177.584 -0.013 0.000 1.495 260 A CA 2.000 54.037 52.037 0.000 0.000 0.787 260 A CB -1.774 17.234 19.000 0.013 0.000 1.017 260 A HN 3.001 nan 8.150 nan 0.000 0.516 261 G N -3.862 104.923 108.800 -0.025 0.000 2.253 261 G HA2 -0.049 3.911 3.960 0.001 0.000 0.251 261 G HA3 -0.049 3.911 3.960 0.001 0.000 0.251 261 G C 0.459 175.344 174.900 -0.026 0.000 0.998 261 G CA 0.456 45.541 45.100 -0.026 0.000 0.621 261 G HN 1.811 nan 8.290 nan 0.000 0.524 262 V N 2.060 121.959 119.914 -0.025 0.000 2.567 262 V HA 0.669 4.789 4.120 0.001 0.000 0.289 262 V C 0.750 176.820 176.094 -0.039 0.000 1.049 262 V CA -0.516 61.768 62.300 -0.026 0.000 0.969 262 V CB 1.656 33.467 31.823 -0.020 0.000 0.995 262 V HN 0.337 nan 8.190 nan 0.000 0.471 263 L N 3.227 124.432 121.223 -0.030 0.000 2.325 263 L HA 0.536 4.876 4.340 0.001 0.000 0.278 263 L C 0.249 177.094 176.870 -0.042 0.000 1.023 263 L CA -0.671 54.147 54.840 -0.038 0.000 0.811 263 L CB 1.235 43.292 42.059 -0.002 0.000 1.249 263 L HN 0.716 nan 8.230 nan 0.000 0.431 264 E N 0.732 120.842 120.200 -0.151 0.000 2.393 264 E HA -0.178 4.172 4.350 0.001 0.000 0.169 264 E C -0.919 175.623 176.600 -0.097 0.000 1.591 264 E CA 0.144 56.406 56.400 -0.230 0.000 0.661 264 E CB -0.522 29.353 29.700 0.292 0.000 1.097 264 E HN 0.307 nan 8.360 nan 0.000 0.356 265 V N 0.710 120.430 119.914 -0.324 0.000 2.932 265 V HA 0.482 4.602 4.120 0.001 0.000 0.307 265 V C -0.773 175.248 176.094 -0.122 0.000 1.147 265 V CA -0.433 61.823 62.300 -0.072 0.000 0.951 265 V CB 2.676 34.480 31.823 -0.032 0.000 1.031 265 V HN 0.270 nan 8.190 nan 0.000 0.426 266 S N 6.661 122.380 115.700 0.032 0.000 2.438 266 S HA 0.854 5.325 4.470 0.001 0.000 0.293 266 S C -0.670 173.930 174.600 -0.000 0.000 1.141 266 S CA -0.473 57.737 58.200 0.017 0.000 1.080 266 S CB 0.916 64.171 63.200 0.091 0.000 0.978 266 S HN 1.033 nan 8.310 nan 0.000 0.479 267 L N -0.005 121.201 121.223 -0.028 0.000 2.765 267 L HA 0.742 5.083 4.340 0.001 0.000 0.263 267 L C -0.489 176.360 176.870 -0.036 0.000 1.068 267 L CA -0.841 53.987 54.840 -0.019 0.000 0.903 267 L CB 0.856 42.904 42.059 -0.018 0.000 1.512 267 L HN 0.303 nan 8.230 nan 0.000 0.404 268 S N 0.879 116.564 115.700 -0.025 0.000 2.513 268 S HA 0.869 5.339 4.470 0.001 0.000 0.276 268 S C -0.373 174.181 174.600 -0.077 0.000 1.254 268 S CA -0.351 57.825 58.200 -0.040 0.000 1.053 268 S CB 0.083 63.276 63.200 -0.010 0.000 0.958 268 S HN 0.501 nan 8.310 nan 0.000 0.491 269 L N 3.374 124.520 121.223 -0.128 0.000 2.359 269 L HA 0.519 4.860 4.340 0.001 0.000 0.256 269 L C -2.691 174.036 176.870 -0.239 0.000 1.026 269 L CA -2.884 51.830 54.840 -0.211 0.000 0.828 269 L CB 2.211 44.072 42.059 -0.330 0.000 1.406 269 L HN 0.324 nan 8.230 nan 0.000 0.413 270 P HA 0.250 nan 4.420 nan 0.000 0.271 270 P C -1.312 175.824 177.300 -0.273 0.000 1.233 270 P CA -0.033 62.829 63.100 -0.397 0.000 0.764 270 P CB 0.457 31.715 31.700 -0.737 0.000 0.825 271 R N 2.985 123.394 120.500 -0.151 0.000 2.686 271 R HA 0.526 4.867 4.340 0.001 0.000 0.286 271 R C -0.256 176.028 176.300 -0.027 0.000 0.969 271 R CA -1.007 55.034 56.100 -0.098 0.000 0.898 271 R CB 1.860 32.118 30.300 -0.070 0.000 1.183 271 R HN 0.422 nan 8.270 nan 0.000 0.456 272 I N 3.605 124.158 120.570 -0.027 0.000 2.452 272 I HA 0.094 4.264 4.170 0.001 0.000 0.287 272 I C -0.477 175.669 176.117 0.048 0.000 1.079 272 I CA -0.254 61.051 61.300 0.009 0.000 1.387 272 I CB 0.530 38.527 38.000 -0.006 0.000 1.404 272 I HN 0.216 nan 8.210 nan 0.000 0.522 273 L N 7.218 128.505 121.223 0.108 0.000 2.333 273 L HA 0.879 5.220 4.340 0.001 0.000 0.280 273 L C -0.001 176.917 176.870 0.080 0.000 1.004 273 L CA 0.347 55.248 54.840 0.101 0.000 0.820 273 L CB 1.356 43.501 42.059 0.144 0.000 1.247 273 L HN 0.684 nan 8.230 nan 0.000 0.416 274 G N 2.142 110.968 108.800 0.042 0.000 2.772 274 G HA2 0.504 4.465 3.960 0.001 0.000 0.284 274 G HA3 0.504 4.465 3.960 0.001 0.000 0.284 274 G C 0.305 175.215 174.900 0.017 0.000 1.217 274 G CA 0.072 45.191 45.100 0.032 0.000 0.831 274 G HN 0.802 nan 8.290 nan 0.000 0.523 275 A N -0.540 122.289 122.820 0.016 0.000 1.884 275 A HA 0.087 4.407 4.320 0.001 0.000 0.219 275 A C 2.369 179.960 177.584 0.012 0.000 1.197 275 A CA 2.994 55.038 52.037 0.012 0.000 0.637 275 A CB -1.221 17.786 19.000 0.013 0.000 0.827 275 A HN 1.685 nan 8.150 nan 0.000 0.450 276 G N -2.217 106.592 108.800 0.016 0.000 3.026 276 G HA2 0.461 4.422 3.960 0.001 0.000 0.208 276 G HA3 0.461 4.422 3.960 0.001 0.000 0.208 276 G C 0.985 175.898 174.900 0.021 0.000 1.169 276 G CA 0.825 45.937 45.100 0.019 0.000 0.788 276 G HN 1.714 nan 8.290 nan 0.000 0.533 277 G N -0.948 107.862 108.800 0.016 0.000 2.516 277 G HA2 -0.031 3.930 3.960 0.001 0.000 0.220 277 G HA3 -0.031 3.930 3.960 0.001 0.000 0.220 277 G C 0.154 175.066 174.900 0.020 0.000 1.165 277 G CA 0.107 45.217 45.100 0.016 0.000 1.013 277 G HN 1.303 nan 8.290 nan 0.000 0.590 278 V N 1.444 121.370 119.914 0.021 0.000 2.508 278 V HA 0.629 4.750 4.120 0.001 0.000 0.281 278 V C 1.269 177.375 176.094 0.019 0.000 1.041 278 V CA 1.084 63.394 62.300 0.016 0.000 1.016 278 V CB 0.868 32.692 31.823 0.002 0.000 0.984 278 V HN 2.368 nan 8.190 nan 0.000 0.478 279 A N 4.666 127.495 122.820 0.016 0.000 2.348 279 A HA 0.780 5.100 4.320 0.001 0.000 0.224 279 A C 1.011 178.602 177.584 0.012 0.000 1.227 279 A CA 0.439 52.487 52.037 0.017 0.000 0.885 279 A CB -0.352 18.659 19.000 0.018 0.000 0.933 279 A HN 1.988 nan 8.150 nan 0.000 0.506 280 G N -1.749 107.052 108.800 0.001 0.000 2.402 280 G HA2 0.439 4.399 3.960 0.001 0.000 0.301 280 G HA3 0.439 4.399 3.960 0.001 0.000 0.301 280 G C -1.120 173.753 174.900 -0.045 0.000 1.615 280 G CA -0.321 44.776 45.100 -0.005 0.000 0.889 280 G HN 0.068 nan 8.290 nan 0.000 0.647 281 T N 0.880 115.397 114.554 -0.062 0.000 2.792 281 T HA 0.608 4.958 4.350 0.001 0.000 0.280 281 T C 0.088 174.624 174.700 -0.274 0.000 0.990 281 T CA -0.431 61.546 62.100 -0.205 0.000 0.960 281 T CB 1.695 70.411 68.868 -0.254 0.000 0.939 281 T HN 0.604 nan 8.240 nan 0.000 0.439 282 V N 3.798 123.499 119.914 -0.355 0.000 2.472 282 V HA 0.405 4.526 4.120 0.001 0.000 0.290 282 V C -1.065 174.758 176.094 -0.451 0.000 1.037 282 V CA -0.849 61.294 62.300 -0.262 0.000 0.908 282 V CB 0.785 32.486 31.823 -0.203 0.000 0.985 282 V HN 0.808 nan 8.190 nan 0.000 0.454 283 Y N 4.297 124.552 120.300 -0.075 0.000 2.587 283 Y HA 0.511 5.061 4.550 0.001 0.000 0.328 283 Y C -1.820 174.051 175.900 -0.047 0.000 0.980 283 Y CA -2.554 55.509 58.100 -0.063 0.000 1.272 283 Y CB 0.303 38.735 38.460 -0.047 0.000 1.094 283 Y HN 0.544 nan 8.280 nan 0.000 0.503 284 P HA 0.049 nan 4.420 nan 0.000 0.271 284 P C -0.067 177.278 177.300 0.074 0.000 1.233 284 P CA -0.513 62.608 63.100 0.035 0.000 0.789 284 P CB 0.811 32.523 31.700 0.021 0.000 0.951 285 S N 0.572 116.318 115.700 0.077 0.000 2.488 285 S HA 0.276 4.747 4.470 0.001 0.000 0.278 285 S C -0.417 174.234 174.600 0.086 0.000 1.259 285 S CA -0.389 57.856 58.200 0.075 0.000 1.061 285 S CB -0.951 62.290 63.200 0.070 0.000 0.910 285 S HN 0.229 nan 8.310 nan 0.000 0.491 286 L N 4.286 125.555 121.223 0.076 0.000 2.362 286 L HA 0.507 4.847 4.340 0.001 0.000 0.271 286 L C 0.552 177.464 176.870 0.070 0.000 1.002 286 L CA -0.939 53.950 54.840 0.081 0.000 0.818 286 L CB 2.240 44.343 42.059 0.074 0.000 1.298 286 L HN 0.738 nan 8.230 nan 0.000 0.420 287 S N 1.107 116.854 115.700 0.079 0.000 2.608 287 S HA 0.302 4.773 4.470 0.001 0.000 0.261 287 S C -1.996 172.634 174.600 0.050 0.000 1.314 287 S CA -0.975 57.263 58.200 0.063 0.000 0.992 287 S CB 0.956 64.199 63.200 0.071 0.000 0.935 287 S HN 0.413 nan 8.310 nan 0.000 0.564 288 P HA -0.117 nan 4.420 nan 0.000 0.215 288 P C 1.114 178.431 177.300 0.029 0.000 1.157 288 P CA 1.408 64.524 63.100 0.027 0.000 0.874 288 P CB -0.055 31.657 31.700 0.019 0.000 0.790 289 E N -0.207 120.012 120.200 0.031 0.000 2.077 289 E HA -0.188 4.163 4.350 0.001 0.000 0.193 289 E C 1.951 178.577 176.600 0.044 0.000 0.989 289 E CA 1.293 57.712 56.400 0.031 0.000 0.800 289 E CB -0.893 28.822 29.700 0.025 0.000 0.746 289 E HN 0.428 nan 8.360 nan 0.000 0.452 290 E N -0.065 120.174 120.200 0.064 0.000 2.106 290 E HA -0.165 4.185 4.350 0.001 0.000 0.192 290 E C 2.086 178.718 176.600 0.054 0.000 0.984 290 E CA 0.945 57.390 56.400 0.074 0.000 0.806 290 E CB -0.010 29.751 29.700 0.102 0.000 0.750 290 E HN -0.035 nan 8.360 nan 0.000 0.458 291 R N 0.992 121.520 120.500 0.047 0.000 2.073 291 R HA -0.024 4.317 4.340 0.001 0.000 0.229 291 R C 1.976 178.292 176.300 0.026 0.000 1.120 291 R CA 1.489 57.611 56.100 0.037 0.000 0.967 291 R CB -0.505 29.814 30.300 0.032 0.000 0.862 291 R HN 0.136 nan 8.270 nan 0.000 0.436 292 A N 0.280 123.114 122.820 0.023 0.000 1.902 292 A HA -0.028 4.293 4.320 0.001 0.000 0.217 292 A C 2.349 179.943 177.584 0.016 0.000 1.181 292 A CA 1.707 53.754 52.037 0.016 0.000 0.623 292 A CB -0.993 18.015 19.000 0.013 0.000 0.818 292 A HN 0.482 nan 8.150 nan 0.000 0.443 293 A N -0.711 122.123 122.820 0.022 0.000 1.930 293 A HA 0.031 4.352 4.320 0.001 0.000 0.217 293 A C 2.103 179.698 177.584 0.018 0.000 1.175 293 A CA 1.607 53.657 52.037 0.021 0.000 0.627 293 A CB -0.534 18.483 19.000 0.028 0.000 0.815 293 A HN 0.611 nan 8.150 nan 0.000 0.443 294 L N -0.016 121.221 121.223 0.023 0.000 2.056 294 L HA -0.088 4.253 4.340 0.001 0.000 0.207 294 L C 2.444 179.323 176.870 0.014 0.000 1.078 294 L CA 2.266 57.118 54.840 0.020 0.000 0.749 294 L CB -0.590 41.486 42.059 0.027 0.000 0.901 294 L HN 0.484 nan 8.230 nan 0.000 0.433 295 R N -0.734 119.774 120.500 0.013 0.000 2.091 295 R HA -0.247 4.094 4.340 0.001 0.000 0.238 295 R C 2.453 178.755 176.300 0.004 0.000 1.136 295 R CA 1.676 57.780 56.100 0.006 0.000 0.959 295 R CB -0.249 30.053 30.300 0.004 0.000 0.856 295 R HN 0.233 nan 8.270 nan 0.000 0.437 296 R N 0.371 120.875 120.500 0.006 0.000 2.081 296 R HA -0.050 4.290 4.340 0.001 0.000 0.235 296 R C 2.324 178.628 176.300 0.007 0.000 1.131 296 R CA 2.117 58.221 56.100 0.005 0.000 0.960 296 R CB -0.875 29.429 30.300 0.006 0.000 0.856 296 R HN 0.195 nan 8.270 nan 0.000 0.436 297 S N -0.521 115.184 115.700 0.008 0.000 2.359 297 S HA -0.121 4.349 4.470 0.001 0.000 0.224 297 S C 1.936 176.542 174.600 0.010 0.000 1.035 297 S CA 1.350 59.556 58.200 0.009 0.000 1.018 297 S CB -0.536 62.669 63.200 0.008 0.000 0.876 297 S HN 0.526 nan 8.310 nan 0.000 0.448 298 A N 0.993 123.817 122.820 0.007 0.000 1.908 298 A HA -0.144 4.176 4.320 0.001 0.000 0.218 298 A C 1.984 179.573 177.584 0.008 0.000 1.181 298 A CA 1.838 53.878 52.037 0.004 0.000 0.627 298 A CB -0.822 18.176 19.000 -0.003 0.000 0.818 298 A HN 0.706 nan 8.150 nan 0.000 0.445 299 E N -0.476 119.728 120.200 0.005 0.000 2.077 299 E HA -0.170 4.180 4.350 0.001 0.000 0.193 299 E C 1.894 178.503 176.600 0.015 0.000 0.989 299 E CA 1.279 57.681 56.400 0.004 0.000 0.800 299 E CB -0.298 29.401 29.700 -0.003 0.000 0.746 299 E HN 0.714 nan 8.360 nan 0.000 0.452 300 I N 0.831 121.412 120.570 0.017 0.000 2.179 300 I HA -0.298 3.873 4.170 0.001 0.000 0.242 300 I C 2.293 178.433 176.117 0.038 0.000 1.088 300 I CA 1.060 62.375 61.300 0.025 0.000 1.357 300 I CB -0.166 37.846 38.000 0.020 0.000 1.051 300 I HN 0.108 nan 8.210 nan 0.000 0.409 301 L N 0.101 121.346 121.223 0.036 0.000 2.056 301 L HA -0.193 4.147 4.340 0.001 0.000 0.207 301 L C 2.637 179.551 176.870 0.074 0.000 1.078 301 L CA 1.064 55.933 54.840 0.048 0.000 0.749 301 L CB -0.621 41.460 42.059 0.037 0.000 0.901 301 L HN 0.161 nan 8.230 nan 0.000 0.433 302 K N 0.617 121.057 120.400 0.067 0.000 2.026 302 K HA -0.193 4.128 4.320 0.001 0.000 0.208 302 K C 1.921 178.599 176.600 0.129 0.000 1.048 302 K CA 1.618 57.961 56.287 0.093 0.000 0.929 302 K CB -0.074 32.455 32.500 0.050 0.000 0.713 302 K HN 0.423 nan 8.250 nan 0.000 0.439 303 E N -0.200 120.055 120.200 0.091 0.000 2.110 303 E HA -0.155 4.195 4.350 0.001 0.000 0.193 303 E C 1.946 178.653 176.600 0.179 0.000 0.988 303 E CA 1.007 57.478 56.400 0.118 0.000 0.804 303 E CB -0.061 29.676 29.700 0.062 0.000 0.745 303 E HN 0.318 nan 8.360 nan 0.000 0.458 304 A N 1.660 124.558 122.820 0.129 0.000 1.873 304 A HA -0.074 4.247 4.320 0.001 0.000 0.215 304 A C 2.417 180.088 177.584 0.145 0.000 1.186 304 A CA 1.583 53.688 52.037 0.115 0.000 0.616 304 A CB -0.628 18.415 19.000 0.071 0.000 0.823 304 A HN 0.282 nan 8.150 nan 0.000 0.442 305 A N -0.846 122.074 122.820 0.167 0.000 1.865 305 A HA -0.118 4.203 4.320 0.001 0.000 0.217 305 A C 2.087 179.833 177.584 0.270 0.000 1.191 305 A CA 1.765 53.931 52.037 0.215 0.000 0.623 305 A CB -0.929 18.209 19.000 0.230 0.000 0.826 305 A HN 0.727 nan 8.150 nan 0.000 0.444 306 F N 1.030 121.056 119.950 0.126 0.000 2.091 306 F HA -0.190 4.338 4.527 0.001 0.000 0.299 306 F C 2.560 178.407 175.800 0.078 0.000 1.103 306 F CA 1.598 59.655 58.000 0.095 0.000 1.228 306 F CB -0.501 38.539 39.000 0.067 0.000 0.984 306 F HN 0.264 nan 8.300 nan 0.000 0.477 307 A N 0.142 123.080 122.820 0.197 0.000 1.917 307 A HA -0.231 4.089 4.320 0.001 0.000 0.219 307 A C 2.091 179.671 177.584 -0.006 0.000 1.182 307 A CA 1.922 54.004 52.037 0.075 0.000 0.633 307 A CB -1.297 17.780 19.000 0.129 0.000 0.819 307 A HN 0.512 nan 8.150 nan 0.000 0.448 308 L N -1.366 119.900 121.223 0.072 0.000 2.376 308 L HA 0.219 4.559 4.340 0.001 0.000 0.219 308 L C 1.459 178.392 176.870 0.104 0.000 1.133 308 L CA 1.722 56.639 54.840 0.129 0.000 0.816 308 L CB -0.096 42.091 42.059 0.214 0.000 0.933 308 L HN 0.789 nan 8.230 nan 0.000 0.449 309 G N -2.681 106.088 108.800 -0.051 0.000 2.135 309 G HA2 -0.229 3.731 3.960 0.001 0.000 0.183 309 G HA3 -0.229 3.731 3.960 0.001 0.000 0.183 309 G C 0.029 174.654 174.900 -0.458 0.000 1.004 309 G CA 0.008 44.923 45.100 -0.309 0.000 0.677 309 G HN 0.227 nan 8.290 nan 0.000 0.512 310 F N 0.000 119.926 119.950 -0.040 0.000 2.286 310 F HA 0.000 4.528 4.527 0.001 0.000 0.279 310 F CA 0.000 58.020 58.000 0.033 0.000 1.383 310 F CB 0.000 39.027 39.000 0.045 0.000 1.145 310 F HN 0.000 nan 8.300 nan 0.000 0.574