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 2h2n_1_B DATA FIRST_RESID 17 DATA SEQUENCE YNDTYPLSPP QRTPAGIRYR IAVIADLDTE SRAQEENTWF SYLKKGYLTL DATA SEQUENCE SDSGDKVAVE WDKDHGVLES HLAEKGRGME LSDLIVFNGK LYSVDDRTGV DATA SEQUENCE VYQIEGSKAV PWVILSDGDG TVEKGFKAEW LAVKDERLYV GGLGKEWTTT DATA SEQUENCE TGDVVNENPE WVKVVGYKGS VDHENWVSNY NALRAAAGIQ PPGYLIHESA DATA SEQUENCE CWSDTLQRWF FLPRRASQER YSEKDDERKG ANLLLSASPD FGDIAVSHVG DATA SEQUENCE AVVPTHGFSS FKFIPNTDDQ IIVALKSEED SGRVASYIMA FTLDGRFLLP DATA SEQUENCE ETKIGSVKYE GIEFI 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 17 Y HA 0.000 nan 4.550 nan 0.000 0.201 17 Y C 0.000 175.670 175.900 -0.383 0.000 1.272 17 Y CA 0.000 57.625 58.100 -0.792 0.000 1.940 17 Y CB 0.000 38.054 38.460 -0.676 0.000 1.050 18 N N 4.615 122.667 118.700 -1.080 0.000 2.609 18 N HA 0.179 4.609 4.740 -0.517 0.000 0.234 18 N C 0.322 175.308 175.510 -0.873 0.000 1.001 18 N CA 0.005 52.618 53.050 -0.727 0.000 0.926 18 N CB 0.891 39.078 38.487 -0.501 0.000 1.130 18 N HN 0.814 nan 8.380 nan 0.000 0.510 19 D N 0.960 121.107 120.400 -0.421 0.000 2.292 19 D HA -0.130 4.200 4.640 -0.517 0.000 0.205 19 D C -0.188 176.118 176.300 0.011 0.000 0.994 19 D CA 1.146 55.113 54.000 -0.055 0.000 0.897 19 D CB -0.064 40.749 40.800 0.021 0.000 0.907 19 D HN 0.511 nan 8.370 nan 0.000 0.467 20 T N 0.745 115.268 114.554 -0.052 0.000 2.778 20 T HA -0.021 4.019 4.350 -0.517 0.000 0.282 20 T C -0.211 174.567 174.700 0.129 0.000 0.983 20 T CA 0.460 62.569 62.100 0.014 0.000 1.193 20 T CB -0.102 68.744 68.868 -0.038 0.000 0.938 20 T HN 0.064 nan 8.240 nan 0.000 0.523 21 Y N 4.271 124.581 120.300 0.017 0.000 2.399 21 Y HA 0.430 4.668 4.550 -0.520 0.000 0.327 21 Y C -2.596 173.331 175.900 0.045 0.000 1.111 21 Y CA -2.417 55.711 58.100 0.047 0.000 1.047 21 Y CB 1.181 39.684 38.460 0.072 0.000 1.259 21 Y HN 0.464 nan 8.280 nan 0.000 0.434 22 P HA 0.222 nan 4.420 nan 0.000 0.274 22 P C 0.963 178.156 177.300 -0.179 0.000 1.264 22 P CA -0.321 62.389 63.100 -0.649 0.000 0.795 22 P CB 0.964 32.424 31.700 -0.400 0.000 1.064 23 L N -1.233 119.942 121.223 -0.079 0.000 2.046 23 L HA -0.084 3.947 4.340 -0.517 0.000 0.208 23 L C 0.840 177.697 176.870 -0.021 0.000 1.077 23 L CA 1.413 56.239 54.840 -0.024 0.000 0.747 23 L CB -0.567 41.488 42.059 -0.007 0.000 0.896 23 L HN 0.267 nan 8.230 nan 0.000 0.432 24 S N -0.449 115.245 115.700 -0.010 0.000 2.462 24 S HA 0.353 4.513 4.470 -0.517 0.000 0.294 24 S C -2.224 172.386 174.600 0.016 0.000 1.144 24 S CA -1.125 57.083 58.200 0.013 0.000 1.088 24 S CB 1.419 64.645 63.200 0.042 0.000 1.009 24 S HN -0.071 nan 8.310 nan 0.000 0.484 25 P HA 0.179 nan 4.420 nan 0.000 0.263 25 P C -2.293 174.996 177.300 -0.019 0.000 1.195 25 P CA -0.792 62.302 63.100 -0.010 0.000 0.762 25 P CB -0.458 31.231 31.700 -0.018 0.000 0.799 26 P HA 0.010 nan 4.420 nan 0.000 0.271 26 P C -0.530 176.673 177.300 -0.161 0.000 1.233 26 P CA 0.312 63.302 63.100 -0.184 0.000 0.795 26 P CB 0.379 31.855 31.700 -0.374 0.000 0.936 27 Q N 1.122 120.798 119.800 -0.207 0.000 2.327 27 Q HA 0.283 4.314 4.340 -0.517 0.000 0.270 27 Q C -0.438 175.454 176.000 -0.180 0.000 1.022 27 Q CA -0.767 54.943 55.803 -0.155 0.000 0.773 27 Q CB 1.611 30.269 28.738 -0.133 0.000 1.251 27 Q HN 0.210 nan 8.270 nan 0.000 0.457 28 R N 1.892 122.308 120.500 -0.140 0.000 2.446 28 R HA 0.119 4.149 4.340 -0.517 0.000 0.325 28 R C 0.262 176.496 176.300 -0.110 0.000 0.997 28 R CA 0.212 56.240 56.100 -0.121 0.000 1.010 28 R CB -0.504 29.742 30.300 -0.090 0.000 0.946 28 R HN 0.683 nan 8.270 nan 0.000 0.422 29 T N 0.583 115.069 114.554 -0.113 0.000 2.944 29 T HA 0.406 4.446 4.350 -0.517 0.000 0.284 29 T C -1.542 173.114 174.700 -0.073 0.000 1.010 29 T CA -1.877 60.166 62.100 -0.096 0.000 1.025 29 T CB 1.636 70.439 68.868 -0.107 0.000 1.079 29 T HN 0.173 nan 8.240 nan 0.000 0.516 30 P HA -0.077 nan 4.420 nan 0.000 0.216 30 P C 1.627 178.902 177.300 -0.042 0.000 1.154 30 P CA 1.592 64.665 63.100 -0.046 0.000 0.865 30 P CB -0.302 31.373 31.700 -0.041 0.000 0.789 31 A N -1.710 121.083 122.820 -0.045 0.000 1.930 31 A HA 0.302 4.312 4.320 -0.517 0.000 0.217 31 A C 1.519 179.084 177.584 -0.032 0.000 1.175 31 A CA 1.942 53.959 52.037 -0.034 0.000 0.627 31 A CB -0.880 18.100 19.000 -0.033 0.000 0.815 31 A HN 0.371 nan 8.150 nan 0.000 0.443 32 G N -1.912 106.859 108.800 -0.049 0.000 2.601 32 G HA2 0.317 3.967 3.960 -0.517 0.000 0.080 32 G HA3 0.317 3.967 3.960 -0.517 0.000 0.080 32 G C -1.037 173.810 174.900 -0.088 0.000 1.046 32 G CA -0.201 44.870 45.100 -0.048 0.000 1.143 32 G HN 0.291 nan 8.290 nan 0.000 0.507 33 I N 1.069 121.575 120.570 -0.106 0.000 2.474 33 I HA 0.621 4.481 4.170 -0.517 0.000 0.294 33 I C -0.019 175.931 176.117 -0.278 0.000 1.005 33 I CA -0.736 60.414 61.300 -0.250 0.000 1.113 33 I CB 2.148 39.947 38.000 -0.335 0.000 1.289 33 I HN 0.398 nan 8.210 nan 0.000 0.436 34 R N 5.030 125.316 120.500 -0.356 0.000 2.494 34 R HA 0.575 4.605 4.340 -0.517 0.000 0.305 34 R C -1.979 174.179 176.300 -0.236 0.000 0.959 34 R CA -0.544 55.444 56.100 -0.185 0.000 0.864 34 R CB 1.569 31.782 30.300 -0.145 0.000 1.159 34 R HN 0.495 nan 8.270 nan 0.000 0.446 35 Y N 1.801 122.206 120.300 0.175 0.000 2.425 35 Y HA 0.383 4.623 4.550 -0.517 0.000 0.344 35 Y C 0.088 176.135 175.900 0.246 0.000 0.969 35 Y CA -1.063 57.169 58.100 0.220 0.000 1.052 35 Y CB 1.538 40.194 38.460 0.328 0.000 1.215 35 Y HN 0.464 nan 8.280 nan 0.000 0.451 36 R N 3.764 124.450 120.500 0.309 0.000 2.537 36 R HA 0.461 4.491 4.340 -0.517 0.000 0.280 36 R C -0.907 175.358 176.300 -0.059 0.000 1.058 36 R CA 0.105 56.179 56.100 -0.043 0.000 1.057 36 R CB -0.101 30.168 30.300 -0.052 0.000 0.973 36 R HN 0.753 nan 8.270 nan 0.000 0.438 37 I N -0.166 120.270 120.570 -0.223 0.000 2.969 37 I HA 0.894 4.754 4.170 -0.517 0.000 0.307 37 I C -1.261 174.776 176.117 -0.134 0.000 1.149 37 I CA -1.240 59.913 61.300 -0.245 0.000 1.008 37 I CB 2.624 40.389 38.000 -0.393 0.000 1.232 37 I HN 0.669 nan 8.210 nan 0.000 0.435 38 A N 3.108 125.890 122.820 -0.064 0.000 2.556 38 A HA 0.866 4.876 4.320 -0.517 0.000 0.294 38 A C -1.006 176.606 177.584 0.047 0.000 1.091 38 A CA -0.497 51.561 52.037 0.034 0.000 0.704 38 A CB 1.917 20.933 19.000 0.026 0.000 1.300 38 A HN 1.389 nan 8.150 nan 0.000 0.406 39 V N -0.887 119.047 119.914 0.033 0.000 2.823 39 V HA 0.887 4.697 4.120 -0.517 0.000 0.312 39 V C -0.892 175.273 176.094 0.117 0.000 1.072 39 V CA -0.808 61.490 62.300 -0.003 0.000 0.937 39 V CB 1.503 33.150 31.823 -0.294 0.000 1.013 39 V HN 0.908 nan 8.190 nan 0.000 0.430 40 I N 2.951 123.665 120.570 0.241 0.000 2.441 40 I HA 0.858 4.718 4.170 -0.517 0.000 0.295 40 I C 0.470 176.758 176.117 0.286 0.000 0.994 40 I CA -0.752 60.693 61.300 0.242 0.000 1.144 40 I CB 1.557 39.642 38.000 0.141 0.000 1.314 40 I HN 1.116 nan 8.210 nan 0.000 0.445 41 A N 4.803 127.680 122.820 0.096 0.000 2.309 41 A HA 0.478 4.488 4.320 -0.517 0.000 0.298 41 A C -0.681 176.758 177.584 -0.242 0.000 1.165 41 A CA -0.417 51.464 52.037 -0.262 0.000 0.821 41 A CB 0.200 18.908 19.000 -0.488 0.000 1.102 41 A HN 0.643 nan 8.150 nan 0.000 0.500 42 D N 2.781 123.039 120.400 -0.236 0.000 2.454 42 D HA 0.333 4.663 4.640 -0.517 0.000 0.225 42 D C 0.537 176.676 176.300 -0.268 0.000 1.081 42 D CA -0.247 53.630 54.000 -0.205 0.000 0.864 42 D CB 0.577 41.312 40.800 -0.108 0.000 1.040 42 D HN 0.412 nan 8.370 nan 0.000 0.517 43 L N 2.619 123.626 121.223 -0.361 0.000 2.599 43 L HA 0.058 4.088 4.340 -0.517 0.000 0.230 43 L C 0.848 177.580 176.870 -0.230 0.000 1.141 43 L CA -0.094 54.523 54.840 -0.370 0.000 0.877 43 L CB -0.488 41.202 42.059 -0.616 0.000 1.009 43 L HN 0.448 nan 8.230 nan 0.000 0.447 44 D N -0.385 119.915 120.400 -0.167 0.000 3.307 44 D HA -0.293 4.037 4.640 -0.517 0.000 0.197 44 D C 1.360 177.621 176.300 -0.064 0.000 1.363 44 D CA 2.035 55.980 54.000 -0.091 0.000 1.100 44 D CB -0.401 40.365 40.800 -0.057 0.000 0.616 44 D HN 0.323 nan 8.370 nan 0.000 0.719 45 T N -1.283 113.259 114.554 -0.021 0.000 2.849 45 T HA -0.172 3.868 4.350 -0.517 0.000 0.270 45 T C 1.191 175.900 174.700 0.015 0.000 1.066 45 T CA 1.517 63.631 62.100 0.024 0.000 1.130 45 T CB -0.092 68.796 68.868 0.033 0.000 0.864 45 T HN 0.280 nan 8.240 nan 0.000 0.481 46 E N 1.852 122.029 120.200 -0.038 0.000 2.533 46 E HA -0.001 4.039 4.350 -0.517 0.000 0.201 46 E C 2.193 178.689 176.600 -0.172 0.000 1.097 46 E CA 0.729 57.095 56.400 -0.055 0.000 0.887 46 E CB -0.281 29.387 29.700 -0.053 0.000 0.855 46 E HN 0.872 nan 8.360 nan 0.000 0.540 47 S N -0.162 115.413 115.700 -0.209 0.000 2.496 47 S HA -0.006 4.154 4.470 -0.517 0.000 0.224 47 S C 1.237 175.748 174.600 -0.148 0.000 0.996 47 S CA -0.175 57.758 58.200 -0.444 0.000 0.927 47 S CB 0.095 63.146 63.200 -0.248 0.000 0.774 47 S HN 0.038 nan 8.310 nan 0.000 0.524 48 R N 1.924 122.441 120.500 0.028 0.000 2.370 48 R HA 0.496 4.526 4.340 -0.517 0.000 0.309 48 R C 0.205 176.493 176.300 -0.020 0.000 1.059 48 R CA 0.131 56.146 56.100 -0.142 0.000 0.981 48 R CB 0.278 30.516 30.300 -0.104 0.000 0.972 48 R HN 0.466 nan 8.270 nan 0.000 0.437 49 A N 3.393 126.169 122.820 -0.074 0.000 2.366 49 A HA 0.061 4.071 4.320 -0.517 0.000 0.249 49 A C 0.700 178.213 177.584 -0.118 0.000 1.084 49 A CA -0.212 51.801 52.037 -0.040 0.000 0.794 49 A CB 0.635 19.569 19.000 -0.110 0.000 1.034 49 A HN 0.934 nan 8.150 nan 0.000 0.491 50 Q N -0.274 119.478 119.800 -0.079 0.000 2.297 50 Q HA -0.086 3.944 4.340 -0.517 0.000 0.204 50 Q C 0.595 176.542 176.000 -0.088 0.000 0.962 50 Q CA 1.022 56.782 55.803 -0.072 0.000 0.879 50 Q CB -0.096 28.615 28.738 -0.045 0.000 0.947 50 Q HN 0.901 nan 8.270 nan 0.000 0.462 51 E N 1.729 121.871 120.200 -0.097 0.000 2.467 51 E HA -0.104 3.936 4.350 -0.517 0.000 0.264 51 E C -0.666 175.864 176.600 -0.117 0.000 1.020 51 E CA 0.046 56.394 56.400 -0.087 0.000 0.945 51 E CB 0.496 30.158 29.700 -0.064 0.000 0.942 51 E HN -0.013 nan 8.360 nan 0.000 0.449 52 E N 2.367 122.516 120.200 -0.084 0.000 2.415 52 E HA -0.064 3.976 4.350 -0.517 0.000 0.263 52 E C -0.655 175.877 176.600 -0.114 0.000 0.995 52 E CA 0.472 56.818 56.400 -0.090 0.000 0.915 52 E CB 0.017 29.686 29.700 -0.052 0.000 0.951 52 E HN 0.684 nan 8.360 nan 0.000 0.449 53 N N 1.989 120.568 118.700 -0.203 0.000 2.688 53 N HA -0.184 4.246 4.740 -0.517 0.000 0.258 53 N C -1.530 173.918 175.510 -0.104 0.000 1.016 53 N CA 0.825 53.760 53.050 -0.191 0.000 0.747 53 N CB -0.638 37.947 38.487 0.163 0.000 0.895 53 N HN 0.244 nan 8.380 nan 0.000 0.543 54 T N 0.047 114.232 114.554 -0.616 0.000 3.032 54 T HA 0.435 4.475 4.350 -0.517 0.000 0.312 54 T C -0.919 173.513 174.700 -0.447 0.000 1.078 54 T CA -0.629 61.355 62.100 -0.193 0.000 1.028 54 T CB 1.394 70.247 68.868 -0.025 0.000 1.091 54 T HN 0.219 nan 8.240 nan 0.000 0.457 55 W N 3.407 124.745 121.300 0.064 0.000 2.761 55 W HA 0.698 5.016 4.660 -0.569 0.000 0.340 55 W C -0.936 175.643 176.519 0.100 0.000 1.072 55 W CA -1.255 56.130 57.345 0.067 0.000 1.215 55 W CB 1.838 31.283 29.460 -0.024 0.000 1.420 55 W HN 0.704 nan 8.180 nan 0.000 0.519 56 F N 0.244 120.207 119.950 0.021 0.000 2.629 56 F HA 0.798 5.005 4.527 -0.533 0.000 0.316 56 F C -0.603 175.081 175.800 -0.193 0.000 1.081 56 F CA -0.991 56.958 58.000 -0.084 0.000 0.954 56 F CB 1.763 40.717 39.000 -0.077 0.000 1.337 56 F HN 0.114 nan 8.300 nan 0.000 0.474 57 S N 0.143 115.735 115.700 -0.179 0.000 2.685 57 S HA 0.751 4.911 4.470 -0.517 0.000 0.282 57 S C -2.225 172.293 174.600 -0.137 0.000 1.159 57 S CA -0.504 57.468 58.200 -0.379 0.000 0.833 57 S CB 1.266 64.319 63.200 -0.245 0.000 1.151 57 S HN 0.561 nan 8.310 nan 0.000 0.485 58 Y N 0.912 121.160 120.300 -0.088 0.000 2.409 58 Y HA 0.673 4.927 4.550 -0.494 0.000 0.343 58 Y C -0.482 175.424 175.900 0.011 0.000 0.973 58 Y CA -1.179 56.856 58.100 -0.109 0.000 1.064 58 Y CB 1.439 39.661 38.460 -0.396 0.000 1.207 58 Y HN 0.530 nan 8.280 nan 0.000 0.452 59 L N 4.399 125.755 121.223 0.221 0.000 2.305 59 L HA 0.542 4.573 4.340 -0.517 0.000 0.284 59 L C -0.580 176.392 176.870 0.170 0.000 1.013 59 L CA -0.544 54.400 54.840 0.172 0.000 0.819 59 L CB 0.861 42.993 42.059 0.121 0.000 1.227 59 L HN 0.599 nan 8.230 nan 0.000 0.417 60 K N 5.364 125.831 120.400 0.111 0.000 2.274 60 K HA 0.530 4.540 4.320 -0.517 0.000 0.262 60 K C -1.168 175.494 176.600 0.103 0.000 0.961 60 K CA -0.628 55.696 56.287 0.062 0.000 0.833 60 K CB 1.031 33.441 32.500 -0.152 0.000 1.102 60 K HN 0.641 nan 8.250 nan 0.000 0.436 61 K N 1.787 122.282 120.400 0.157 0.000 2.267 61 K HA 0.648 4.658 4.320 -0.517 0.000 0.246 61 K C -0.209 176.476 176.600 0.141 0.000 0.954 61 K CA -1.105 55.248 56.287 0.110 0.000 0.824 61 K CB 2.079 34.568 32.500 -0.018 0.000 1.167 61 K HN 0.796 nan 8.250 nan 0.000 0.431 62 G N 0.420 109.138 108.800 -0.137 0.000 2.664 62 G HA2 0.463 4.113 3.960 -0.517 0.000 0.303 62 G HA3 0.463 4.113 3.960 -0.517 0.000 0.303 62 G C -2.026 172.483 174.900 -0.651 0.000 1.243 62 G CA -0.414 44.478 45.100 -0.345 0.000 0.826 62 G HN 0.396 nan 8.290 nan 0.000 0.498 63 Y N -1.064 119.054 120.300 -0.304 0.000 2.524 63 Y HA 0.693 4.936 4.550 -0.512 0.000 0.347 63 Y C -0.395 175.372 175.900 -0.222 0.000 1.005 63 Y CA -0.639 57.355 58.100 -0.176 0.000 1.025 63 Y CB 2.580 40.975 38.460 -0.108 0.000 1.275 63 Y HN 0.536 nan 8.280 nan 0.000 0.460 64 L N 3.043 124.323 121.223 0.095 0.000 2.346 64 L HA 0.836 4.866 4.340 -0.517 0.000 0.276 64 L C -0.548 176.448 176.870 0.210 0.000 1.006 64 L CA -0.335 54.564 54.840 0.099 0.000 0.817 64 L CB 1.576 43.710 42.059 0.126 0.000 1.272 64 L HN 0.810 nan 8.230 nan 0.000 0.421 65 T N 2.500 117.128 114.554 0.123 0.000 2.863 65 T HA 0.592 4.632 4.350 -0.517 0.000 0.285 65 T C -0.926 173.841 174.700 0.111 0.000 1.009 65 T CA -0.710 61.450 62.100 0.101 0.000 0.989 65 T CB 1.685 70.565 68.868 0.020 0.000 1.004 65 T HN 0.488 nan 8.240 nan 0.000 0.455 66 L N 3.485 124.779 121.223 0.118 0.000 2.313 66 L HA 0.659 4.689 4.340 -0.517 0.000 0.283 66 L C 0.372 177.269 176.870 0.046 0.000 1.013 66 L CA -0.207 54.690 54.840 0.096 0.000 0.816 66 L CB 1.761 43.903 42.059 0.138 0.000 1.236 66 L HN 1.011 nan 8.230 nan 0.000 0.419 67 S N 2.077 117.799 115.700 0.037 0.000 2.576 67 S HA 0.153 4.313 4.470 -0.517 0.000 0.276 67 S C 0.734 175.342 174.600 0.014 0.000 1.339 67 S CA -0.344 57.867 58.200 0.019 0.000 1.039 67 S CB 0.756 63.970 63.200 0.023 0.000 0.902 67 S HN 0.729 nan 8.310 nan 0.000 0.516 68 D N 2.123 122.524 120.400 0.002 0.000 2.149 68 D HA -0.149 4.181 4.640 -0.517 0.000 0.194 68 D C 2.235 178.538 176.300 0.005 0.000 1.001 68 D CA 2.120 56.119 54.000 -0.002 0.000 0.849 68 D CB -0.736 40.059 40.800 -0.008 0.000 0.939 68 D HN 0.795 nan 8.370 nan 0.000 0.449 69 S N -0.745 114.960 115.700 0.009 0.000 2.440 69 S HA -0.074 4.087 4.470 -0.517 0.000 0.240 69 S C 1.903 176.513 174.600 0.017 0.000 1.014 69 S CA 1.212 59.420 58.200 0.013 0.000 0.980 69 S CB -0.584 62.626 63.200 0.017 0.000 0.775 69 S HN 0.445 nan 8.310 nan 0.000 0.499 70 G N 0.818 109.630 108.800 0.020 0.000 2.153 70 G HA2 -0.244 3.406 3.960 -0.517 0.000 0.252 70 G HA3 -0.244 3.406 3.960 -0.517 0.000 0.252 70 G C 0.170 175.089 174.900 0.033 0.000 0.994 70 G CA 0.448 45.562 45.100 0.024 0.000 0.698 70 G HN 0.545 nan 8.290 nan 0.000 0.521 71 D N -0.661 119.762 120.400 0.038 0.000 2.454 71 D HA 0.221 4.551 4.640 -0.517 0.000 0.214 71 D C 0.980 177.315 176.300 0.060 0.000 1.088 71 D CA 0.614 54.643 54.000 0.047 0.000 0.855 71 D CB 0.396 41.221 40.800 0.041 0.000 1.025 71 D HN 0.326 nan 8.370 nan 0.000 0.502 72 K N 0.537 120.972 120.400 0.057 0.000 2.501 72 K HA 0.482 4.492 4.320 -0.517 0.000 0.252 72 K C -1.361 175.280 176.600 0.068 0.000 0.934 72 K CA -0.677 55.650 56.287 0.067 0.000 0.797 72 K CB 3.383 35.916 32.500 0.055 0.000 1.270 72 K HN -0.255 nan 8.250 nan 0.000 0.431 73 V N 1.686 121.648 119.914 0.081 0.000 2.513 73 V HA 0.712 4.522 4.120 -0.517 0.000 0.299 73 V C -0.425 175.713 176.094 0.073 0.000 1.035 73 V CA -0.648 61.701 62.300 0.082 0.000 0.889 73 V CB 1.640 33.517 31.823 0.088 0.000 0.988 73 V HN 0.919 nan 8.190 nan 0.000 0.440 74 A N 4.199 127.051 122.820 0.053 0.000 2.469 74 A HA 0.971 4.981 4.320 -0.517 0.000 0.299 74 A C -1.300 176.275 177.584 -0.015 0.000 1.098 74 A CA -0.597 51.458 52.037 0.029 0.000 0.737 74 A CB 2.154 21.166 19.000 0.021 0.000 1.312 74 A HN 0.648 nan 8.150 nan 0.000 0.414 75 V N 0.889 120.759 119.914 -0.074 0.000 2.925 75 V HA 0.643 4.453 4.120 -0.517 0.000 0.311 75 V C -0.810 175.096 176.094 -0.314 0.000 1.104 75 V CA -0.552 61.597 62.300 -0.251 0.000 0.954 75 V CB 2.066 33.681 31.823 -0.346 0.000 1.022 75 V HN 1.102 nan 8.190 nan 0.000 0.427 76 E N 1.871 121.799 120.200 -0.453 0.000 2.383 76 E HA 0.639 4.679 4.350 -0.517 0.000 0.275 76 E C -2.047 174.243 176.600 -0.516 0.000 0.918 76 E CA -0.935 55.251 56.400 -0.357 0.000 0.764 76 E CB 2.156 31.809 29.700 -0.078 0.000 1.252 76 E HN 0.490 nan 8.360 nan 0.000 0.449 77 W N 0.739 122.060 121.300 0.035 0.000 2.706 77 W HA 0.371 4.721 4.660 -0.516 0.000 0.346 77 W C -0.410 176.114 176.519 0.010 0.000 1.071 77 W CA -0.567 56.774 57.345 -0.007 0.000 1.206 77 W CB 1.202 30.646 29.460 -0.028 0.000 1.413 77 W HN 0.402 nan 8.180 nan 0.000 0.542 78 D N 1.015 121.558 120.400 0.239 0.000 2.378 78 D HA 0.011 4.341 4.640 -0.517 0.000 0.238 78 D C 1.200 177.572 176.300 0.120 0.000 1.180 78 D CA 0.144 54.230 54.000 0.143 0.000 0.895 78 D CB 0.775 41.632 40.800 0.094 0.000 1.192 78 D HN 0.300 nan 8.370 nan 0.000 0.438 79 K N -0.193 120.248 120.400 0.068 0.000 2.077 79 K HA -0.186 3.824 4.320 -0.517 0.000 0.213 79 K C 0.600 177.185 176.600 -0.025 0.000 1.051 79 K CA 1.473 57.775 56.287 0.025 0.000 0.929 79 K CB 0.035 32.539 32.500 0.005 0.000 0.715 79 K HN 0.444 nan 8.250 nan 0.000 0.451 80 D N -1.888 118.482 120.400 -0.049 0.000 2.614 80 D HA 0.149 4.479 4.640 -0.517 0.000 0.264 80 D C -1.036 175.191 176.300 -0.122 0.000 1.092 80 D CA -0.766 53.131 54.000 -0.172 0.000 1.071 80 D CB 1.088 41.776 40.800 -0.187 0.000 1.443 80 D HN 0.199 nan 8.370 nan 0.000 0.528 81 H N -1.746 117.285 119.070 -0.065 0.000 2.737 81 H HA 0.743 4.995 4.556 -0.506 0.000 0.358 81 H C -0.195 175.131 175.328 -0.004 0.000 1.187 81 H CA -1.323 54.704 56.048 -0.035 0.000 1.221 81 H CB 1.132 30.853 29.762 -0.067 0.000 1.799 81 H HN 0.370 nan 8.280 nan 0.000 0.568 82 G N 0.295 109.263 108.800 0.281 0.000 2.367 82 G HA2 0.426 4.076 3.960 -0.517 0.000 0.314 82 G HA3 0.426 4.076 3.960 -0.517 0.000 0.314 82 G C -0.731 174.341 174.900 0.288 0.000 1.130 82 G CA -0.585 44.642 45.100 0.211 0.000 0.864 82 G HN 0.438 nan 8.290 nan 0.000 0.486 83 V N 2.733 122.802 119.914 0.259 0.000 2.439 83 V HA 0.403 4.213 4.120 -0.517 0.000 0.282 83 V C 0.163 176.366 176.094 0.181 0.000 1.039 83 V CA -0.374 62.103 62.300 0.296 0.000 0.913 83 V CB 1.043 33.015 31.823 0.249 0.000 0.983 83 V HN 0.514 nan 8.190 nan 0.000 0.460 84 L N 5.117 126.439 121.223 0.164 0.000 2.334 84 L HA 0.709 4.739 4.340 -0.517 0.000 0.276 84 L C -0.095 176.808 176.870 0.056 0.000 1.014 84 L CA -0.440 54.437 54.840 0.063 0.000 0.815 84 L CB 1.813 43.871 42.059 -0.002 0.000 1.268 84 L HN 0.600 nan 8.230 nan 0.000 0.428 85 E N 1.130 121.329 120.200 -0.000 0.000 2.393 85 E HA 0.686 4.726 4.350 -0.517 0.000 0.273 85 E C -1.412 175.125 176.600 -0.104 0.000 0.918 85 E CA -0.711 55.681 56.400 -0.014 0.000 0.773 85 E CB 2.765 32.451 29.700 -0.024 0.000 1.275 85 E HN 0.447 nan 8.360 nan 0.000 0.451 86 S N -0.340 115.291 115.700 -0.115 0.000 2.547 86 S HA 0.271 4.431 4.470 -0.517 0.000 0.270 86 S C -0.836 173.699 174.600 -0.108 0.000 1.150 86 S CA -0.574 57.565 58.200 -0.102 0.000 0.850 86 S CB 0.815 64.019 63.200 0.007 0.000 1.118 86 S HN 0.597 nan 8.310 nan 0.000 0.461 87 H N 2.087 121.339 119.070 0.303 0.000 2.520 87 H HA 0.307 4.577 4.556 -0.476 0.000 0.284 87 H C -0.155 175.379 175.328 0.344 0.000 1.037 87 H CA -0.061 56.220 56.048 0.387 0.000 1.168 87 H CB 0.268 30.174 29.762 0.239 0.000 1.497 87 H HN 0.275 nan 8.280 nan 0.000 0.547 88 L N 1.544 122.918 121.223 0.252 0.000 2.282 88 L HA 0.633 4.663 4.340 -0.517 0.000 0.288 88 L C -0.460 176.268 176.870 -0.236 0.000 1.033 88 L CA -0.461 54.418 54.840 0.065 0.000 0.807 88 L CB 0.917 43.043 42.059 0.111 0.000 1.209 88 L HN 0.088 nan 8.230 nan 0.000 0.423 89 A N 4.186 126.772 122.820 -0.391 0.000 2.587 89 A HA 0.724 4.734 4.320 -0.517 0.000 0.293 89 A C -1.401 175.955 177.584 -0.380 0.000 1.087 89 A CA -0.636 50.967 52.037 -0.724 0.000 0.692 89 A CB 1.376 19.369 19.000 -1.678 0.000 1.291 89 A HN 0.686 nan 8.150 nan 0.000 0.407 90 E N 0.667 120.669 120.200 -0.331 0.000 2.218 90 E HA 0.535 4.575 4.350 -0.517 0.000 0.263 90 E C -0.900 175.603 176.600 -0.162 0.000 0.879 90 E CA -0.583 55.700 56.400 -0.195 0.000 0.762 90 E CB 0.651 30.255 29.700 -0.159 0.000 1.166 90 E HN 0.554 nan 8.360 nan 0.000 0.415 91 K N 3.036 123.375 120.400 -0.101 0.000 3.096 91 K HA -0.259 3.751 4.320 -0.517 0.000 0.266 91 K C 0.570 177.155 176.600 -0.025 0.000 1.043 91 K CA 0.635 56.890 56.287 -0.054 0.000 0.758 91 K CB -1.602 30.865 32.500 -0.055 0.000 1.260 91 K HN 1.039 nan 8.250 nan 0.000 0.481 92 G N -0.277 108.513 108.800 -0.017 0.000 2.184 92 G HA2 -0.356 3.294 3.960 -0.517 0.000 0.264 92 G HA3 -0.356 3.294 3.960 -0.517 0.000 0.264 92 G C -0.076 174.905 174.900 0.134 0.000 0.975 92 G CA 0.744 45.940 45.100 0.160 0.000 0.642 92 G HN 0.394 nan 8.290 nan 0.000 0.536 93 R N -0.348 120.022 120.500 -0.216 0.000 2.670 93 R HA 0.680 4.710 4.340 -0.517 0.000 0.289 93 R C 0.204 176.104 176.300 -0.667 0.000 0.965 93 R CA -0.044 55.858 56.100 -0.330 0.000 0.899 93 R CB 2.137 32.360 30.300 -0.128 0.000 1.173 93 R HN 0.659 nan 8.270 nan 0.000 0.456 94 G N 0.944 109.308 108.800 -0.728 0.000 2.576 94 G HA2 0.337 3.987 3.960 -0.517 0.000 0.290 94 G HA3 0.337 3.987 3.960 -0.517 0.000 0.290 94 G C -0.230 174.536 174.900 -0.222 0.000 1.442 94 G CA -0.771 43.992 45.100 -0.563 0.000 0.792 94 G HN 0.477 nan 8.290 nan 0.000 0.491 95 M N -0.837 118.694 119.600 -0.114 0.000 2.612 95 M HA -0.149 4.021 4.480 -0.517 0.000 0.194 95 M C 0.075 176.297 176.300 -0.130 0.000 0.530 95 M CA 0.998 56.231 55.300 -0.112 0.000 0.548 95 M CB -1.861 30.679 32.600 -0.100 0.000 2.013 95 M HN 0.740 nan 8.290 nan 0.000 0.711 96 E N 1.230 121.369 120.200 -0.102 0.000 2.069 96 E HA 0.436 4.476 4.350 -0.517 0.000 0.254 96 E C -0.037 176.525 176.600 -0.063 0.000 1.088 96 E CA -0.302 56.035 56.400 -0.106 0.000 1.017 96 E CB 0.375 30.020 29.700 -0.092 0.000 1.226 96 E HN 0.474 nan 8.360 nan 0.000 0.458 97 L N 1.244 122.429 121.223 -0.063 0.000 2.367 97 L HA 0.101 4.131 4.340 -0.517 0.000 0.275 97 L C 1.072 177.957 176.870 0.024 0.000 1.129 97 L CA 0.061 54.901 54.840 -0.000 0.000 0.839 97 L CB 1.021 43.078 42.059 -0.004 0.000 1.133 97 L HN 0.369 nan 8.230 nan 0.000 0.453 98 S N 0.265 116.002 115.700 0.062 0.000 2.549 98 S HA 0.171 4.331 4.470 -0.517 0.000 0.225 98 S C -0.021 174.661 174.600 0.138 0.000 1.039 98 S CA -0.196 58.053 58.200 0.082 0.000 0.942 98 S CB 0.392 63.628 63.200 0.059 0.000 0.881 98 S HN 0.720 nan 8.310 nan 0.000 0.503 99 D N -0.313 120.178 120.400 0.152 0.000 2.713 99 D HA 0.441 4.771 4.640 -0.517 0.000 0.306 99 D C -2.140 174.270 176.300 0.183 0.000 1.299 99 D CA -0.421 53.690 54.000 0.185 0.000 0.823 99 D CB 1.962 42.901 40.800 0.231 0.000 1.353 99 D HN 0.045 nan 8.370 nan 0.000 0.447 100 L N 1.746 123.081 121.223 0.187 0.000 2.455 100 L HA 0.755 4.785 4.340 -0.517 0.000 0.264 100 L C -1.644 175.350 176.870 0.207 0.000 0.968 100 L CA -0.398 54.554 54.840 0.187 0.000 0.827 100 L CB 1.726 43.875 42.059 0.150 0.000 1.317 100 L HN 0.521 nan 8.230 nan 0.000 0.407 101 I N 3.186 123.907 120.570 0.252 0.000 2.908 101 I HA 0.497 4.357 4.170 -0.517 0.000 0.300 101 I C -1.326 174.997 176.117 0.344 0.000 1.385 101 I CA -0.667 60.804 61.300 0.286 0.000 1.004 101 I CB 2.440 40.611 38.000 0.285 0.000 1.309 101 I HN 0.304 nan 8.210 nan 0.000 0.449 102 V N 6.238 126.377 119.914 0.376 0.000 2.461 102 V HA 0.388 4.198 4.120 -0.517 0.000 0.275 102 V C -0.766 175.619 176.094 0.485 0.000 1.047 102 V CA -0.111 62.427 62.300 0.397 0.000 0.955 102 V CB 1.090 33.196 31.823 0.472 0.000 0.988 102 V HN 0.445 nan 8.190 nan 0.000 0.471 103 F N 5.569 125.707 119.950 0.314 0.000 2.573 103 F HA 0.513 4.728 4.527 -0.521 0.000 0.316 103 F C 0.246 176.187 175.800 0.235 0.000 1.148 103 F CA -1.009 57.194 58.000 0.338 0.000 0.940 103 F CB 1.307 40.524 39.000 0.361 0.000 1.214 103 F HN 0.577 nan 8.300 nan 0.000 0.448 104 N N 3.998 122.381 118.700 -0.529 0.000 2.735 104 N HA -0.172 4.258 4.740 -0.517 0.000 0.248 104 N C 0.765 176.000 175.510 -0.459 0.000 1.083 104 N CA 1.632 54.174 53.050 -0.846 0.000 0.703 104 N CB -1.188 36.825 38.487 -0.790 0.000 1.005 104 N HN 1.749 nan 8.380 nan 0.000 0.550 105 G N -1.025 107.598 108.800 -0.296 0.000 2.233 105 G HA2 -0.353 3.297 3.960 -0.517 0.000 0.270 105 G HA3 -0.353 3.297 3.960 -0.517 0.000 0.270 105 G C -0.047 174.774 174.900 -0.132 0.000 1.011 105 G CA 1.188 46.189 45.100 -0.165 0.000 0.762 105 G HN 0.718 nan 8.290 nan 0.000 0.511 106 K N -1.185 119.138 120.400 -0.128 0.000 2.395 106 K HA 0.713 4.723 4.320 -0.517 0.000 0.247 106 K C -0.745 175.711 176.600 -0.240 0.000 0.973 106 K CA -1.255 54.884 56.287 -0.248 0.000 0.828 106 K CB 2.235 34.464 32.500 -0.452 0.000 1.272 106 K HN 0.086 nan 8.250 nan 0.000 0.439 107 L N 2.236 123.274 121.223 -0.308 0.000 2.275 107 L HA 0.386 4.416 4.340 -0.517 0.000 0.288 107 L C -1.619 175.053 176.870 -0.330 0.000 1.046 107 L CA 0.052 54.791 54.840 -0.168 0.000 0.805 107 L CB 0.143 42.172 42.059 -0.050 0.000 1.193 107 L HN 0.433 nan 8.230 nan 0.000 0.426 108 Y N 3.010 123.400 120.300 0.150 0.000 2.499 108 Y HA 0.707 4.940 4.550 -0.529 0.000 0.347 108 Y C 0.300 176.314 175.900 0.189 0.000 0.987 108 Y CA -0.402 57.807 58.100 0.181 0.000 1.044 108 Y CB 2.358 40.949 38.460 0.218 0.000 1.245 108 Y HN 0.655 nan 8.280 nan 0.000 0.461 109 S N 0.630 116.563 115.700 0.388 0.000 2.740 109 S HA 0.863 5.023 4.470 -0.517 0.000 0.300 109 S C -1.945 172.846 174.600 0.317 0.000 1.147 109 S CA -0.608 57.767 58.200 0.293 0.000 0.871 109 S CB 1.669 64.993 63.200 0.208 0.000 1.173 109 S HN 0.543 nan 8.310 nan 0.000 0.510 110 V N 1.712 121.768 119.914 0.237 0.000 2.851 110 V HA 0.498 4.308 4.120 -0.517 0.000 0.307 110 V C -1.942 174.242 176.094 0.149 0.000 1.129 110 V CA -0.673 61.748 62.300 0.202 0.000 0.932 110 V CB 2.095 33.995 31.823 0.128 0.000 1.024 110 V HN 0.977 nan 8.190 nan 0.000 0.426 111 D N 3.876 124.371 120.400 0.158 0.000 2.347 111 D HA 0.268 4.598 4.640 -0.517 0.000 0.235 111 D C 0.675 176.977 176.300 0.003 0.000 1.149 111 D CA -0.109 53.949 54.000 0.095 0.000 0.850 111 D CB 1.768 42.677 40.800 0.182 0.000 1.061 111 D HN 0.760 nan 8.370 nan 0.000 0.487 112 D N 3.017 123.393 120.400 -0.041 0.000 2.363 112 D HA -0.096 4.234 4.640 -0.517 0.000 0.226 112 D C 1.046 177.273 176.300 -0.121 0.000 1.020 112 D CA 0.527 54.465 54.000 -0.102 0.000 0.892 112 D CB 0.309 41.045 40.800 -0.106 0.000 0.900 112 D HN 0.167 nan 8.370 nan 0.000 0.531 113 R N 0.056 120.495 120.500 -0.103 0.000 2.074 113 R HA 0.070 4.100 4.340 -0.517 0.000 0.218 113 R C 2.292 178.517 176.300 -0.125 0.000 1.137 113 R CA 1.735 57.758 56.100 -0.127 0.000 0.998 113 R CB -1.585 28.624 30.300 -0.151 0.000 0.895 113 R HN 0.453 nan 8.270 nan 0.000 0.442 114 T N -2.179 112.312 114.554 -0.104 0.000 3.088 114 T HA 0.145 4.185 4.350 -0.517 0.000 0.259 114 T C 1.396 176.052 174.700 -0.073 0.000 1.122 114 T CA 0.772 62.814 62.100 -0.096 0.000 1.095 114 T CB 0.088 68.903 68.868 -0.089 0.000 0.930 114 T HN 0.455 nan 8.240 nan 0.000 0.508 115 G N 0.854 109.624 108.800 -0.050 0.000 2.155 115 G HA2 -0.237 3.413 3.960 -0.517 0.000 0.257 115 G HA3 -0.237 3.413 3.960 -0.517 0.000 0.257 115 G C 0.076 174.952 174.900 -0.040 0.000 0.983 115 G CA 0.136 45.227 45.100 -0.016 0.000 0.676 115 G HN 0.714 nan 8.290 nan 0.000 0.528 116 V N 0.826 120.701 119.914 -0.064 0.000 2.498 116 V HA 0.447 4.257 4.120 -0.517 0.000 0.279 116 V C 0.892 176.932 176.094 -0.090 0.000 1.048 116 V CA -0.585 61.612 62.300 -0.172 0.000 0.967 116 V CB 1.780 33.369 31.823 -0.391 0.000 0.988 116 V HN 0.220 nan 8.190 nan 0.000 0.473 117 V N 6.250 126.129 119.914 -0.058 0.000 2.385 117 V HA 0.317 4.127 4.120 -0.517 0.000 0.269 117 V C -0.560 175.656 176.094 0.204 0.000 1.043 117 V CA -0.491 61.893 62.300 0.140 0.000 0.906 117 V CB 0.433 32.355 31.823 0.165 0.000 0.995 117 V HN 0.684 nan 8.190 nan 0.000 0.467 118 Y N 2.730 123.223 120.300 0.323 0.000 2.330 118 Y HA 0.361 4.936 4.550 0.041 0.000 0.336 118 Y C 0.599 176.730 175.900 0.385 0.000 1.036 118 Y CA -0.245 58.042 58.100 0.311 0.000 1.125 118 Y CB 1.286 39.853 38.460 0.180 0.000 1.194 118 Y HN 0.542 nan 8.280 nan 0.000 0.469 119 Q N 3.603 123.674 119.800 0.452 0.000 2.304 119 Q HA 0.320 4.350 4.340 -0.517 0.000 0.260 119 Q C -1.064 174.964 176.000 0.047 0.000 0.965 119 Q CA -0.200 55.616 55.803 0.022 0.000 0.898 119 Q CB 0.549 29.187 28.738 -0.166 0.000 1.196 119 Q HN 0.668 nan 8.270 nan 0.000 0.402 120 I N 5.420 125.964 120.570 -0.044 0.000 2.306 120 I HA 0.129 3.989 4.170 -0.517 0.000 0.288 120 I C -0.132 175.960 176.117 -0.041 0.000 1.036 120 I CA -0.203 61.098 61.300 0.002 0.000 1.221 120 I CB 0.690 38.707 38.000 0.027 0.000 1.385 120 I HN 0.523 nan 8.210 nan 0.000 0.472 121 E N 6.113 126.305 120.200 -0.014 0.000 2.145 121 E HA 0.557 4.597 4.350 -0.517 0.000 0.262 121 E C 0.499 177.104 176.600 0.009 0.000 0.883 121 E CA -0.602 55.788 56.400 -0.017 0.000 0.748 121 E CB 1.805 31.493 29.700 -0.021 0.000 1.140 121 E HN 0.745 nan 8.360 nan 0.000 0.417 122 G N 4.148 112.953 108.800 0.009 0.000 2.574 122 G HA2 -0.429 3.222 3.960 -0.517 0.000 0.301 122 G HA3 -0.429 3.222 3.960 -0.517 0.000 0.301 122 G C 0.724 175.643 174.900 0.032 0.000 1.166 122 G CA 0.756 45.868 45.100 0.020 0.000 0.971 122 G HN 1.029 nan 8.290 nan 0.000 0.542 123 S N 0.066 115.788 115.700 0.038 0.000 2.593 123 S HA 0.518 4.678 4.470 -0.517 0.000 0.236 123 S C 0.444 175.070 174.600 0.043 0.000 0.991 123 S CA 0.646 58.874 58.200 0.047 0.000 0.963 123 S CB 0.488 63.720 63.200 0.052 0.000 0.865 123 S HN 0.649 nan 8.310 nan 0.000 0.488 124 K N 1.841 122.267 120.400 0.042 0.000 2.172 124 K HA 0.683 4.693 4.320 -0.517 0.000 0.276 124 K C -0.747 175.888 176.600 0.059 0.000 1.013 124 K CA -0.221 56.097 56.287 0.052 0.000 0.913 124 K CB 1.512 34.047 32.500 0.058 0.000 1.055 124 K HN 0.328 nan 8.250 nan 0.000 0.461 125 A N 3.032 125.890 122.820 0.064 0.000 2.285 125 A HA 0.410 4.420 4.320 -0.517 0.000 0.310 125 A C -0.841 176.948 177.584 0.342 0.000 1.266 125 A CA -0.680 51.423 52.037 0.110 0.000 0.832 125 A CB 0.705 19.590 19.000 -0.192 0.000 1.163 125 A HN 0.453 nan 8.150 nan 0.000 0.499 126 V N 5.126 125.268 119.914 0.379 0.000 2.328 126 V HA 0.280 4.090 4.120 -0.517 0.000 0.278 126 V C -2.333 173.945 176.094 0.308 0.000 1.021 126 V CA -1.775 60.717 62.300 0.320 0.000 0.838 126 V CB 1.266 33.207 31.823 0.197 0.000 0.999 126 V HN 0.742 nan 8.190 nan 0.000 0.447 127 P HA -0.054 nan 4.420 nan 0.000 0.261 127 P C -0.442 176.932 177.300 0.123 0.000 1.183 127 P CA 0.428 63.439 63.100 -0.147 0.000 0.761 127 P CB 0.507 32.095 31.700 -0.186 0.000 0.785 128 W N 6.325 127.595 121.300 -0.050 0.000 2.846 128 W HA 0.208 4.548 4.660 -0.533 0.000 0.273 128 W C -0.242 176.257 176.519 -0.034 0.000 1.081 128 W CA 0.896 58.267 57.345 0.044 0.000 1.692 128 W CB -0.139 29.447 29.460 0.209 0.000 1.106 128 W HN 0.214 nan 8.180 nan 0.000 0.577 129 V N 0.354 120.066 119.914 -0.336 0.000 3.130 129 V HA 0.637 4.448 4.120 -0.517 0.000 0.310 129 V C -1.108 174.811 176.094 -0.292 0.000 1.158 129 V CA -1.313 60.690 62.300 -0.494 0.000 1.029 129 V CB 2.167 33.505 31.823 -0.808 0.000 1.057 129 V HN 0.047 nan 8.190 nan 0.000 0.436 130 I N 1.921 122.335 120.570 -0.259 0.000 2.533 130 I HA 0.591 4.451 4.170 -0.517 0.000 0.290 130 I C -1.540 174.478 176.117 -0.164 0.000 1.056 130 I CA -0.956 60.234 61.300 -0.184 0.000 1.057 130 I CB 1.734 39.642 38.000 -0.154 0.000 1.240 130 I HN 0.726 nan 8.210 nan 0.000 0.423 131 L N 6.915 128.069 121.223 -0.116 0.000 2.295 131 L HA 0.454 4.484 4.340 -0.517 0.000 0.281 131 L C 0.095 176.948 176.870 -0.028 0.000 1.018 131 L CA -0.391 54.394 54.840 -0.092 0.000 0.841 131 L CB 1.468 43.477 42.059 -0.084 0.000 1.218 131 L HN 0.538 nan 8.230 nan 0.000 0.424 132 S N 1.245 116.915 115.700 -0.049 0.000 2.592 132 S HA 0.109 4.269 4.470 -0.517 0.000 0.271 132 S C -0.115 174.421 174.600 -0.107 0.000 1.326 132 S CA -0.462 57.688 58.200 -0.084 0.000 1.024 132 S CB 1.221 64.332 63.200 -0.148 0.000 0.921 132 S HN 0.536 nan 8.310 nan 0.000 0.527 133 D N 0.509 120.855 120.400 -0.090 0.000 2.360 133 D HA 0.485 4.815 4.640 -0.517 0.000 0.242 133 D C 1.086 177.234 176.300 -0.254 0.000 1.184 133 D CA 1.345 55.335 54.000 -0.018 0.000 0.930 133 D CB 0.449 41.227 40.800 -0.038 0.000 1.161 133 D HN 0.660 nan 8.370 nan 0.000 0.447 134 G N 2.267 110.916 108.800 -0.251 0.000 2.566 134 G HA2 -0.308 3.342 3.960 -0.517 0.000 0.280 134 G HA3 -0.308 3.342 3.960 -0.517 0.000 0.280 134 G C 0.515 174.684 174.900 -1.218 0.000 1.225 134 G CA 0.646 45.361 45.100 -0.641 0.000 0.966 134 G HN 0.726 nan 8.290 nan 0.000 0.560 135 D N 1.382 120.868 120.400 -1.523 0.000 2.338 135 D HA 0.362 4.693 4.640 -0.517 0.000 0.239 135 D C 1.732 177.346 176.300 -1.144 0.000 1.095 135 D CA 1.234 54.225 54.000 -1.682 0.000 0.888 135 D CB -0.575 39.435 40.800 -1.316 0.000 0.899 135 D HN 2.266 nan 8.370 nan 0.000 0.525 136 G N -0.016 108.148 108.800 -1.059 0.000 2.157 136 G HA2 -0.293 3.357 3.960 -0.517 0.000 0.248 136 G HA3 -0.293 3.357 3.960 -0.517 0.000 0.248 136 G C 0.857 175.410 174.900 -0.578 0.000 0.979 136 G CA 0.648 45.095 45.100 -1.089 0.000 0.650 136 G HN 0.684 nan 8.290 nan 0.000 0.529 137 T N -2.235 112.037 114.554 -0.469 0.000 3.129 137 T HA 0.593 4.633 4.350 -0.517 0.000 0.267 137 T C 0.395 174.944 174.700 -0.251 0.000 1.018 137 T CA 0.383 62.297 62.100 -0.310 0.000 0.903 137 T CB 0.964 69.672 68.868 -0.267 0.000 1.067 137 T HN 0.645 nan 8.240 nan 0.000 0.549 138 V N 2.160 121.912 119.914 -0.269 0.000 2.427 138 V HA 0.313 4.123 4.120 -0.517 0.000 0.286 138 V C 1.193 177.181 176.094 -0.178 0.000 1.034 138 V CA -0.681 61.492 62.300 -0.212 0.000 0.893 138 V CB 1.608 33.296 31.823 -0.225 0.000 0.982 138 V HN 0.393 nan 8.190 nan 0.000 0.452 139 E N 2.934 123.047 120.200 -0.145 0.000 2.085 139 E HA -0.188 3.852 4.350 -0.517 0.000 0.194 139 E C 0.806 177.333 176.600 -0.122 0.000 0.994 139 E CA 0.994 57.319 56.400 -0.124 0.000 0.801 139 E CB 0.034 29.671 29.700 -0.104 0.000 0.743 139 E HN 0.768 nan 8.360 nan 0.000 0.453 140 K N 1.272 121.594 120.400 -0.130 0.000 2.319 140 K HA 0.193 4.203 4.320 -0.517 0.000 0.265 140 K C 0.383 176.914 176.600 -0.115 0.000 1.000 140 K CA -0.066 56.143 56.287 -0.130 0.000 0.943 140 K CB 0.730 33.135 32.500 -0.158 0.000 0.950 140 K HN -0.051 nan 8.250 nan 0.000 0.485 141 G N 2.031 110.769 108.800 -0.104 0.000 2.432 141 G HA2 0.071 3.721 3.960 -0.517 0.000 0.239 141 G HA3 0.071 3.721 3.960 -0.517 0.000 0.239 141 G C -0.949 173.931 174.900 -0.033 0.000 1.291 141 G CA -0.664 44.396 45.100 -0.068 0.000 0.863 141 G HN 0.571 nan 8.290 nan 0.000 0.560 142 F N 1.931 121.788 119.950 -0.155 0.000 2.538 142 F HA 0.227 4.444 4.527 -0.518 0.000 0.371 142 F C 1.175 176.890 175.800 -0.141 0.000 1.087 142 F CA -0.669 57.239 58.000 -0.153 0.000 1.250 142 F CB 0.994 39.911 39.000 -0.138 0.000 1.110 142 F HN 0.356 nan 8.300 nan 0.000 0.570 143 K N 6.506 126.525 120.400 -0.635 0.000 2.278 143 K HA 0.420 4.430 4.320 -0.517 0.000 0.237 143 K C -0.464 175.656 176.600 -0.800 0.000 1.229 143 K CA -0.281 55.668 56.287 -0.564 0.000 1.155 143 K CB -0.468 31.805 32.500 -0.378 0.000 1.590 143 K HN 0.753 nan 8.250 nan 0.000 0.290 144 A N 2.484 124.878 122.820 -0.710 0.000 2.462 144 A HA 0.102 4.112 4.320 -0.517 0.000 0.243 144 A C 0.395 177.826 177.584 -0.256 0.000 1.076 144 A CA -0.064 51.641 52.037 -0.554 0.000 0.773 144 A CB 0.358 19.241 19.000 -0.196 0.000 1.010 144 A HN 0.752 nan 8.150 nan 0.000 0.493 145 E N 0.767 120.864 120.200 -0.172 0.000 2.535 145 E HA 0.097 4.137 4.350 -0.517 0.000 0.216 145 E C -0.098 176.661 176.600 0.266 0.000 0.845 145 E CA 0.483 56.921 56.400 0.064 0.000 1.306 145 E CB 0.489 30.282 29.700 0.154 0.000 1.291 145 E HN 0.882 nan 8.360 nan 0.000 0.635 146 W N 0.276 121.657 121.300 0.134 0.000 3.075 146 W HA 0.701 5.051 4.660 -0.516 0.000 0.334 146 W C -1.681 174.935 176.519 0.162 0.000 1.243 146 W CA -0.911 56.535 57.345 0.168 0.000 1.170 146 W CB 0.742 30.341 29.460 0.233 0.000 1.452 146 W HN -0.292 nan 8.180 nan 0.000 0.572 147 L N 2.290 123.899 121.223 0.644 0.000 2.470 147 L HA 0.763 4.793 4.340 -0.517 0.000 0.268 147 L C -0.308 176.873 176.870 0.519 0.000 0.964 147 L CA -0.638 54.464 54.840 0.437 0.000 0.839 147 L CB 1.700 43.919 42.059 0.266 0.000 1.276 147 L HN 0.683 nan 8.230 nan 0.000 0.403 148 A N 2.908 126.075 122.820 0.578 0.000 2.527 148 A HA 0.930 4.940 4.320 -0.517 0.000 0.293 148 A C -1.382 176.428 177.584 0.377 0.000 1.117 148 A CA -0.576 51.738 52.037 0.461 0.000 0.723 148 A CB 2.277 21.657 19.000 0.633 0.000 1.313 148 A HN 0.318 nan 8.150 nan 0.000 0.411 149 V N 1.244 121.315 119.914 0.263 0.000 2.540 149 V HA 0.676 4.486 4.120 -0.517 0.000 0.302 149 V C -0.220 175.959 176.094 0.142 0.000 1.035 149 V CA -0.501 61.953 62.300 0.257 0.000 0.873 149 V CB 1.598 33.613 31.823 0.320 0.000 0.992 149 V HN 0.925 nan 8.190 nan 0.000 0.428 150 K N 3.010 123.455 120.400 0.075 0.000 2.553 150 K HA 0.415 4.425 4.320 -0.517 0.000 0.250 150 K C -1.052 175.495 176.600 -0.087 0.000 0.953 150 K CA -0.502 55.599 56.287 -0.311 0.000 0.800 150 K CB 1.458 33.319 32.500 -1.066 0.000 1.243 150 K HN 0.601 nan 8.250 nan 0.000 0.435 151 D N 4.431 124.778 120.400 -0.090 0.000 2.689 151 D HA -0.184 4.146 4.640 -0.517 0.000 0.237 151 D C -0.722 175.558 176.300 -0.033 0.000 1.148 151 D CA 1.891 55.864 54.000 -0.045 0.000 0.656 151 D CB -0.909 39.864 40.800 -0.044 0.000 1.050 151 D HN 0.893 nan 8.370 nan 0.000 0.426 152 E N -2.769 117.350 120.200 -0.134 0.000 2.791 152 E HA -0.316 3.724 4.350 -0.517 0.000 0.271 152 E C 0.193 176.962 176.600 0.281 0.000 1.044 152 E CA 0.869 57.060 56.400 -0.349 0.000 0.814 152 E CB -0.955 28.350 29.700 -0.658 0.000 1.400 152 E HN 0.529 nan 8.360 nan 0.000 0.423 153 R N 0.256 120.967 120.500 0.352 0.000 2.686 153 R HA 0.573 4.603 4.340 -0.517 0.000 0.286 153 R C -0.837 175.472 176.300 0.015 0.000 0.969 153 R CA -1.050 55.194 56.100 0.240 0.000 0.898 153 R CB 1.614 31.976 30.300 0.103 0.000 1.183 153 R HN 0.019 nan 8.270 nan 0.000 0.456 154 L N 2.959 123.838 121.223 -0.574 0.000 2.264 154 L HA 0.371 4.401 4.340 -0.517 0.000 0.289 154 L C -1.411 175.304 176.870 -0.258 0.000 1.044 154 L CA -0.063 54.408 54.840 -0.616 0.000 0.807 154 L CB 0.432 41.774 42.059 -1.195 0.000 1.192 154 L HN 0.485 nan 8.230 nan 0.000 0.425 155 Y N 4.160 124.431 120.300 -0.049 0.000 2.320 155 Y HA 0.565 4.805 4.550 -0.518 0.000 0.334 155 Y C -0.175 175.646 175.900 -0.131 0.000 1.055 155 Y CA -0.670 57.428 58.100 -0.004 0.000 1.143 155 Y CB 1.692 40.377 38.460 0.375 0.000 1.193 155 Y HN 0.306 nan 8.280 nan 0.000 0.477 156 V N 3.521 123.257 119.914 -0.297 0.000 2.407 156 V HA 0.721 4.531 4.120 -0.517 0.000 0.291 156 V C 0.157 175.869 176.094 -0.638 0.000 1.018 156 V CA -0.666 61.402 62.300 -0.387 0.000 0.842 156 V CB 1.135 32.857 31.823 -0.168 0.000 0.996 156 V HN 0.927 nan 8.190 nan 0.000 0.426 157 G N 2.263 110.256 108.800 -1.345 0.000 2.600 157 G HA2 0.807 4.457 3.960 -0.517 0.000 0.303 157 G HA3 0.807 4.457 3.960 -0.517 0.000 0.303 157 G C -0.129 174.314 174.900 -0.762 0.000 1.253 157 G CA -0.101 44.270 45.100 -1.216 0.000 0.974 157 G HN 0.953 nan 8.290 nan 0.000 0.483 158 G N -1.448 107.233 108.800 -0.198 0.000 3.008 158 G HA2 0.429 4.079 3.960 -0.517 0.000 0.181 158 G HA3 0.429 4.079 3.960 -0.517 0.000 0.181 158 G C 0.843 175.771 174.900 0.046 0.000 1.309 158 G CA -0.719 44.221 45.100 -0.268 0.000 1.009 158 G HN 0.509 nan 8.290 nan 0.000 0.584 159 L N 0.681 121.915 121.223 0.017 0.000 2.376 159 L HA 0.175 4.205 4.340 -0.517 0.000 0.219 159 L C 2.157 179.044 176.870 0.029 0.000 1.133 159 L CA 1.013 55.914 54.840 0.102 0.000 0.816 159 L CB -0.368 41.730 42.059 0.065 0.000 0.933 159 L HN 0.900 nan 8.230 nan 0.000 0.449 160 G N 0.872 109.514 108.800 -0.263 0.000 2.143 160 G HA2 -0.301 3.349 3.960 -0.517 0.000 0.248 160 G HA3 -0.301 3.349 3.960 -0.517 0.000 0.248 160 G C 0.161 174.783 174.900 -0.463 0.000 0.991 160 G CA 0.704 45.181 45.100 -1.038 0.000 0.689 160 G HN 0.541 nan 8.290 nan 0.000 0.522 161 K N -0.519 119.788 120.400 -0.154 0.000 2.443 161 K HA 0.717 4.727 4.320 -0.517 0.000 0.251 161 K C -0.189 176.402 176.600 -0.014 0.000 0.972 161 K CA -1.153 55.101 56.287 -0.055 0.000 0.833 161 K CB 1.874 34.349 32.500 -0.041 0.000 1.317 161 K HN 0.090 nan 8.250 nan 0.000 0.441 162 E N 1.229 121.433 120.200 0.006 0.000 2.481 162 E HA -0.145 3.895 4.350 -0.517 0.000 0.263 162 E C -0.824 175.779 176.600 0.006 0.000 0.992 162 E CA 0.053 56.478 56.400 0.043 0.000 0.938 162 E CB 0.450 30.163 29.700 0.023 0.000 0.933 162 E HN 0.389 nan 8.360 nan 0.000 0.453 163 W N 4.559 125.805 121.300 -0.090 0.000 2.303 163 W HA 0.047 4.398 4.660 -0.516 0.000 0.318 163 W C -0.439 176.000 176.519 -0.133 0.000 1.362 163 W CA 0.001 57.267 57.345 -0.132 0.000 1.234 163 W CB 0.683 30.090 29.460 -0.088 0.000 1.248 163 W HN 0.547 nan 8.180 nan 0.000 0.546 164 T N 1.899 115.898 114.554 -0.925 0.000 2.916 164 T HA 0.386 4.426 4.350 -0.517 0.000 0.292 164 T C 0.460 174.711 174.700 -0.749 0.000 1.055 164 T CA -0.630 61.084 62.100 -0.643 0.000 1.009 164 T CB 1.563 70.185 68.868 -0.411 0.000 1.118 164 T HN 0.495 nan 8.240 nan 0.000 0.497 165 T N -0.529 113.847 114.554 -0.296 0.000 2.855 165 T HA 0.132 4.172 4.350 -0.517 0.000 0.322 165 T C 1.861 176.499 174.700 -0.104 0.000 1.088 165 T CA 0.350 62.365 62.100 -0.141 0.000 1.104 165 T CB 0.028 68.876 68.868 -0.033 0.000 0.996 165 T HN 1.115 nan 8.240 nan 0.000 0.549 166 T N -1.682 112.856 114.554 -0.025 0.000 2.946 166 T HA -0.156 3.884 4.350 -0.517 0.000 0.270 166 T C 1.538 176.243 174.700 0.009 0.000 1.129 166 T CA 1.536 63.662 62.100 0.043 0.000 1.103 166 T CB -1.149 67.731 68.868 0.019 0.000 0.839 166 T HN 0.997 nan 8.240 nan 0.000 0.544 167 T N -2.967 111.589 114.554 0.002 0.000 3.129 167 T HA 0.553 4.593 4.350 -0.517 0.000 0.267 167 T C 1.468 176.170 174.700 0.004 0.000 1.018 167 T CA 0.296 62.387 62.100 -0.016 0.000 0.903 167 T CB -0.089 68.769 68.868 -0.016 0.000 1.067 167 T HN 0.997 nan 8.240 nan 0.000 0.549 168 G N 1.276 110.103 108.800 0.046 0.000 2.132 168 G HA2 -0.183 3.467 3.960 -0.517 0.000 0.228 168 G HA3 -0.183 3.467 3.960 -0.517 0.000 0.228 168 G C -0.400 174.485 174.900 -0.024 0.000 1.000 168 G CA -0.064 45.056 45.100 0.033 0.000 0.693 168 G HN 0.666 nan 8.290 nan 0.000 0.515 169 D N 0.959 121.333 120.400 -0.043 0.000 2.317 169 D HA 0.442 4.772 4.640 -0.517 0.000 0.234 169 D C 1.002 177.270 176.300 -0.053 0.000 1.112 169 D CA -0.230 53.749 54.000 -0.034 0.000 0.840 169 D CB 1.448 42.238 40.800 -0.018 0.000 1.078 169 D HN 0.086 nan 8.370 nan 0.000 0.486 170 V N 4.048 123.944 119.914 -0.031 0.000 2.763 170 V HA -0.008 3.802 4.120 -0.517 0.000 0.306 170 V C 1.399 177.508 176.094 0.024 0.000 1.059 170 V CA -0.070 62.221 62.300 -0.016 0.000 1.138 170 V CB 1.431 33.259 31.823 0.008 0.000 0.940 170 V HN 0.515 nan 8.190 nan 0.000 0.489 171 V N 2.800 122.758 119.914 0.073 0.000 3.029 171 V HA 0.263 4.073 4.120 -0.517 0.000 0.230 171 V C 0.174 176.342 176.094 0.124 0.000 1.254 171 V CA 0.845 63.220 62.300 0.126 0.000 1.276 171 V CB 0.498 32.468 31.823 0.246 0.000 1.080 171 V HN 1.076 nan 8.190 nan 0.000 0.495 172 N N -0.964 117.834 118.700 0.164 0.000 3.020 172 N HA 0.260 4.691 4.740 -0.517 0.000 0.248 172 N C -0.659 174.952 175.510 0.167 0.000 1.480 172 N CA -0.675 52.457 53.050 0.136 0.000 0.874 172 N CB 1.087 39.629 38.487 0.091 0.000 1.433 172 N HN 0.021 nan 8.380 nan 0.000 0.530 173 E N -0.890 119.415 120.200 0.177 0.000 2.465 173 E HA 0.171 4.211 4.350 -0.517 0.000 0.195 173 E C 0.132 176.925 176.600 0.323 0.000 1.028 173 E CA -0.282 56.254 56.400 0.226 0.000 0.899 173 E CB -0.105 29.737 29.700 0.238 0.000 1.032 173 E HN 0.399 nan 8.360 nan 0.000 0.468 174 N N 1.452 120.295 118.700 0.239 0.000 2.137 174 N HA -0.137 4.293 4.740 -0.517 0.000 0.190 174 N C -1.160 174.559 175.510 0.348 0.000 1.017 174 N CA 1.127 54.313 53.050 0.227 0.000 0.859 174 N CB -1.300 37.203 38.487 0.026 0.000 1.002 174 N HN 0.279 nan 8.380 nan 0.000 0.428 175 P HA 0.001 nan 4.420 nan 0.000 0.237 175 P C 0.123 177.560 177.300 0.230 0.000 1.178 175 P CA 0.868 64.103 63.100 0.225 0.000 0.766 175 P CB -0.012 31.773 31.700 0.142 0.000 0.876 176 E N -2.225 118.151 120.200 0.293 0.000 2.444 176 E HA 0.028 4.068 4.350 -0.517 0.000 0.191 176 E C -0.303 176.503 176.600 0.344 0.000 1.041 176 E CA -0.269 56.326 56.400 0.325 0.000 0.883 176 E CB -0.018 29.838 29.700 0.259 0.000 1.024 176 E HN 0.283 nan 8.360 nan 0.000 0.470 177 W N 0.841 122.255 121.300 0.191 0.000 2.381 177 W HA 0.369 4.718 4.660 -0.518 0.000 0.329 177 W C -0.052 176.362 176.519 -0.175 0.000 1.157 177 W CA -0.456 56.889 57.345 0.000 0.000 1.240 177 W CB 0.916 30.311 29.460 -0.109 0.000 1.199 177 W HN -0.297 nan 8.180 nan 0.000 0.579 178 V N 2.891 122.664 119.914 -0.236 0.000 2.680 178 V HA 0.394 4.204 4.120 -0.517 0.000 0.309 178 V C -0.536 175.248 176.094 -0.516 0.000 1.052 178 V CA -1.441 60.505 62.300 -0.589 0.000 0.908 178 V CB 1.829 32.862 31.823 -1.317 0.000 1.001 178 V HN 0.277 nan 8.190 nan 0.000 0.431 179 K N 2.794 122.823 120.400 -0.619 0.000 2.185 179 K HA 0.695 4.705 4.320 -0.517 0.000 0.269 179 K C -1.042 175.201 176.600 -0.595 0.000 0.987 179 K CA -0.318 55.600 56.287 -0.615 0.000 0.865 179 K CB 1.787 33.896 32.500 -0.652 0.000 1.090 179 K HN 0.430 nan 8.250 nan 0.000 0.450 180 V N 3.238 122.793 119.914 -0.600 0.000 2.444 180 V HA 0.449 4.259 4.120 -0.517 0.000 0.294 180 V C -0.808 175.001 176.094 -0.475 0.000 1.022 180 V CA -0.985 60.905 62.300 -0.683 0.000 0.850 180 V CB 1.608 33.010 31.823 -0.703 0.000 0.992 180 V HN 0.414 nan 8.190 nan 0.000 0.426 181 V N 3.784 123.450 119.914 -0.413 0.000 2.444 181 V HA 0.715 4.525 4.120 -0.517 0.000 0.294 181 V C 0.812 176.851 176.094 -0.092 0.000 1.022 181 V CA -0.317 61.803 62.300 -0.300 0.000 0.850 181 V CB 1.742 33.360 31.823 -0.342 0.000 0.992 181 V HN 0.944 nan 8.190 nan 0.000 0.426 182 G N 2.353 111.144 108.800 -0.015 0.000 2.599 182 G HA2 0.262 3.912 3.960 -0.517 0.000 0.264 182 G HA3 0.262 3.912 3.960 -0.517 0.000 0.264 182 G C 0.407 175.563 174.900 0.428 0.000 1.200 182 G CA -0.095 45.084 45.100 0.131 0.000 0.896 182 G HN 0.952 nan 8.290 nan 0.000 0.536 183 Y N -1.523 119.109 120.300 0.553 0.000 2.574 183 Y HA 0.211 4.449 4.550 -0.519 0.000 0.294 183 Y C 1.969 178.155 175.900 0.476 0.000 1.142 183 Y CA 0.648 59.033 58.100 0.474 0.000 1.314 183 Y CB 0.086 38.624 38.460 0.131 0.000 0.991 183 Y HN 0.192 nan 8.280 nan 0.000 0.555 184 K N 0.386 120.883 120.400 0.162 0.000 2.374 184 K HA 0.297 4.308 4.320 -0.517 0.000 0.196 184 K C 1.328 178.073 176.600 0.242 0.000 1.023 184 K CA 0.612 57.041 56.287 0.236 0.000 1.103 184 K CB 0.498 32.996 32.500 -0.003 0.000 0.848 184 K HN 0.620 nan 8.250 nan 0.000 0.528 185 G N 0.619 109.494 108.800 0.126 0.000 2.211 185 G HA2 -0.205 3.445 3.960 -0.517 0.000 0.201 185 G HA3 -0.205 3.445 3.960 -0.517 0.000 0.201 185 G C 0.161 174.868 174.900 -0.322 0.000 0.997 185 G CA -0.071 44.803 45.100 -0.377 0.000 0.652 185 G HN 0.181 nan 8.290 nan 0.000 0.500 186 S N -0.144 115.444 115.700 -0.187 0.000 2.552 186 S HA 0.424 4.584 4.470 -0.517 0.000 0.289 186 S C 0.413 174.863 174.600 -0.249 0.000 1.304 186 S CA 0.354 58.440 58.200 -0.191 0.000 1.063 186 S CB 1.345 64.459 63.200 -0.144 0.000 0.848 186 S HN 0.790 nan 8.310 nan 0.000 0.499 187 V N 4.899 124.655 119.914 -0.264 0.000 2.444 187 V HA 0.393 4.203 4.120 -0.517 0.000 0.294 187 V C -0.547 175.348 176.094 -0.332 0.000 1.022 187 V CA -0.858 61.229 62.300 -0.355 0.000 0.850 187 V CB 2.044 33.617 31.823 -0.418 0.000 0.992 187 V HN 0.748 nan 8.190 nan 0.000 0.426 188 D N 1.984 122.164 120.400 -0.367 0.000 2.269 188 D HA 0.482 4.812 4.640 -0.517 0.000 0.244 188 D C -0.532 175.512 176.300 -0.427 0.000 0.992 188 D CA -0.364 53.471 54.000 -0.275 0.000 0.894 188 D CB 1.386 42.087 40.800 -0.165 0.000 1.248 188 D HN 0.512 nan 8.370 nan 0.000 0.468 189 H N 1.135 120.157 119.070 -0.080 0.000 2.551 189 H HA 0.316 4.561 4.556 -0.518 0.000 0.321 189 H C -0.302 175.155 175.328 0.214 0.000 1.028 189 H CA -0.266 55.787 56.048 0.007 0.000 1.215 189 H CB 1.491 31.227 29.762 -0.044 0.000 1.414 189 H HN 0.284 nan 8.280 nan 0.000 0.480 190 E N 2.061 122.378 120.200 0.197 0.000 2.191 190 E HA 0.096 4.136 4.350 -0.517 0.000 0.274 190 E C -0.092 176.332 176.600 -0.294 0.000 0.948 190 E CA -0.959 55.479 56.400 0.063 0.000 0.802 190 E CB 1.968 31.749 29.700 0.134 0.000 1.137 190 E HN 0.383 nan 8.360 nan 0.000 0.397 191 N N 2.619 120.872 118.700 -0.744 0.000 2.402 191 N HA 0.009 4.439 4.740 -0.517 0.000 0.252 191 N C -0.739 174.522 175.510 -0.415 0.000 1.118 191 N CA -0.080 52.211 53.050 -1.265 0.000 0.945 191 N CB 0.294 38.142 38.487 -1.064 0.000 1.147 191 N HN 0.553 nan 8.380 nan 0.000 0.495 192 W N 3.704 124.655 121.300 -0.581 0.000 3.325 192 W HA 0.207 4.561 4.660 -0.510 0.000 0.370 192 W C 1.597 177.920 176.519 -0.327 0.000 1.169 192 W CA -0.458 56.591 57.345 -0.493 0.000 1.874 192 W CB -0.560 28.523 29.460 -0.630 0.000 1.076 192 W HN 0.358 nan 8.180 nan 0.000 0.684 193 V N 0.083 119.952 119.914 -0.075 0.000 2.278 193 V HA -0.377 3.434 4.120 -0.517 0.000 0.251 193 V C 2.244 178.305 176.094 -0.055 0.000 1.062 193 V CA 2.570 64.870 62.300 -0.001 0.000 1.038 193 V CB -1.125 30.675 31.823 -0.039 0.000 0.646 193 V HN 0.089 nan 8.190 nan 0.000 0.447 194 S N 0.373 115.971 115.700 -0.169 0.000 2.356 194 S HA -0.191 3.969 4.470 -0.517 0.000 0.223 194 S C 1.856 176.296 174.600 -0.266 0.000 1.032 194 S CA 1.568 59.657 58.200 -0.185 0.000 1.005 194 S CB -0.542 62.529 63.200 -0.216 0.000 0.867 194 S HN 0.649 nan 8.310 nan 0.000 0.449 195 N N 0.964 119.333 118.700 -0.551 0.000 2.036 195 N HA -0.121 4.309 4.740 -0.517 0.000 0.195 195 N C 1.521 176.716 175.510 -0.526 0.000 1.037 195 N CA 1.515 54.012 53.050 -0.921 0.000 0.855 195 N CB -0.752 36.459 38.487 -2.128 0.000 1.033 195 N HN 0.417 nan 8.380 nan 0.000 0.423 196 Y N 1.542 121.660 120.300 -0.305 0.000 2.224 196 Y HA -0.053 4.186 4.550 -0.518 0.000 0.289 196 Y C 2.128 178.002 175.900 -0.044 0.000 1.146 196 Y CA 0.743 58.761 58.100 -0.135 0.000 1.182 196 Y CB -0.631 37.822 38.460 -0.011 0.000 0.983 196 Y HN 0.103 nan 8.280 nan 0.000 0.524 197 N N -0.148 118.611 118.700 0.099 0.000 2.120 197 N HA -0.151 4.279 4.740 -0.517 0.000 0.188 197 N C 2.048 177.579 175.510 0.034 0.000 1.024 197 N CA 1.360 54.446 53.050 0.061 0.000 0.852 197 N CB -0.718 37.785 38.487 0.028 0.000 1.003 197 N HN 0.359 nan 8.380 nan 0.000 0.424 198 A N 1.116 123.931 122.820 -0.009 0.000 1.877 198 A HA -0.072 3.938 4.320 -0.517 0.000 0.216 198 A C 2.358 179.964 177.584 0.037 0.000 1.186 198 A CA 1.033 53.075 52.037 0.007 0.000 0.620 198 A CB -0.802 18.201 19.000 0.003 0.000 0.822 198 A HN 0.230 nan 8.150 nan 0.000 0.443 199 L N -1.170 120.078 121.223 0.042 0.000 2.083 199 L HA -0.158 3.872 4.340 -0.517 0.000 0.209 199 L C 2.792 179.721 176.870 0.099 0.000 1.083 199 L CA 1.633 56.512 54.840 0.064 0.000 0.752 199 L CB -0.461 41.609 42.059 0.018 0.000 0.899 199 L HN 0.448 nan 8.230 nan 0.000 0.433 200 R N 0.402 120.972 120.500 0.118 0.000 2.073 200 R HA -0.169 3.861 4.340 -0.517 0.000 0.234 200 R C 2.331 178.669 176.300 0.062 0.000 1.134 200 R CA 1.505 57.665 56.100 0.101 0.000 0.952 200 R CB -0.238 30.130 30.300 0.114 0.000 0.850 200 R HN 0.333 nan 8.270 nan 0.000 0.433 201 A N 0.668 123.519 122.820 0.052 0.000 1.933 201 A HA -0.064 3.946 4.320 -0.517 0.000 0.218 201 A C 2.301 179.903 177.584 0.031 0.000 1.175 201 A CA 1.583 53.642 52.037 0.036 0.000 0.628 201 A CB -0.614 18.403 19.000 0.029 0.000 0.814 201 A HN 0.534 nan 8.150 nan 0.000 0.444 202 A N -0.305 122.535 122.820 0.033 0.000 2.015 202 A HA 0.259 4.269 4.320 -0.517 0.000 0.219 202 A C 2.254 179.853 177.584 0.025 0.000 1.163 202 A CA 1.582 53.634 52.037 0.026 0.000 0.646 202 A CB -0.716 18.298 19.000 0.023 0.000 0.806 202 A HN 1.052 nan 8.150 nan 0.000 0.448 203 A N -1.494 121.345 122.820 0.031 0.000 2.239 203 A HA 0.386 4.396 4.320 -0.517 0.000 0.209 203 A C 1.724 179.324 177.584 0.027 0.000 1.171 203 A CA 1.199 53.250 52.037 0.023 0.000 0.768 203 A CB -1.029 17.987 19.000 0.026 0.000 0.790 203 A HN 1.883 nan 8.150 nan 0.000 0.478 204 G N -1.280 107.536 108.800 0.028 0.000 2.149 204 G HA2 -0.206 3.444 3.960 -0.517 0.000 0.235 204 G HA3 -0.206 3.444 3.960 -0.517 0.000 0.235 204 G C -0.099 174.813 174.900 0.020 0.000 1.018 204 G CA 0.304 45.420 45.100 0.026 0.000 0.728 204 G HN 0.477 nan 8.290 nan 0.000 0.508 205 I N 0.712 121.294 120.570 0.020 0.000 2.418 205 I HA 0.376 4.236 4.170 -0.517 0.000 0.287 205 I C -0.106 176.027 176.117 0.027 0.000 1.008 205 I CA -0.811 60.497 61.300 0.014 0.000 1.104 205 I CB 1.679 39.678 38.000 -0.002 0.000 1.264 205 I HN -0.038 nan 8.210 nan 0.000 0.438 206 Q N 7.347 127.163 119.800 0.027 0.000 2.245 206 Q HA 0.457 4.487 4.340 -0.517 0.000 0.256 206 Q C -2.350 173.677 176.000 0.046 0.000 0.942 206 Q CA -1.979 53.845 55.803 0.035 0.000 0.896 206 Q CB 1.478 30.232 28.738 0.027 0.000 1.272 206 Q HN 0.286 nan 8.270 nan 0.000 0.442 207 P HA 0.017 nan 4.420 nan 0.000 0.265 207 P C -1.798 175.537 177.300 0.058 0.000 1.187 207 P CA -0.639 62.503 63.100 0.069 0.000 0.766 207 P CB 0.075 31.811 31.700 0.059 0.000 0.820 208 P HA 0.080 nan 4.420 nan 0.000 0.253 208 P C 0.849 178.259 177.300 0.184 0.000 1.260 208 P CA 0.162 63.324 63.100 0.103 0.000 0.800 208 P CB 0.055 31.806 31.700 0.086 0.000 1.162 209 G N 0.709 109.595 108.800 0.142 0.000 2.716 209 G HA2 0.349 3.999 3.960 -0.517 0.000 0.251 209 G HA3 0.349 3.999 3.960 -0.517 0.000 0.251 209 G C -0.794 174.231 174.900 0.209 0.000 1.224 209 G CA -0.158 45.014 45.100 0.119 0.000 0.891 209 G HN 0.353 nan 8.290 nan 0.000 0.561 210 Y N -2.828 117.495 120.300 0.039 0.000 2.677 210 Y HA 0.655 4.895 4.550 -0.517 0.000 0.334 210 Y C -1.316 174.597 175.900 0.022 0.000 1.196 210 Y CA -1.598 56.522 58.100 0.034 0.000 1.059 210 Y CB 1.024 39.506 38.460 0.036 0.000 1.315 210 Y HN 0.473 nan 8.280 nan 0.000 0.455 211 L N 3.064 124.367 121.223 0.133 0.000 2.334 211 L HA 0.647 4.677 4.340 -0.517 0.000 0.273 211 L C -0.757 176.169 176.870 0.094 0.000 1.013 211 L CA -1.025 53.811 54.840 -0.006 0.000 0.816 211 L CB 2.134 44.130 42.059 -0.105 0.000 1.278 211 L HN 0.636 nan 8.230 nan 0.000 0.431 212 I N 1.764 122.361 120.570 0.045 0.000 2.404 212 I HA 0.319 4.179 4.170 -0.517 0.000 0.293 212 I C -0.543 175.538 176.117 -0.059 0.000 0.992 212 I CA -0.589 60.750 61.300 0.064 0.000 1.149 212 I CB 1.341 39.457 38.000 0.193 0.000 1.315 212 I HN 0.471 nan 8.210 nan 0.000 0.446 213 H N 6.002 125.221 119.070 0.247 0.000 2.481 213 H HA 0.331 4.576 4.556 -0.518 0.000 0.333 213 H C -0.466 175.120 175.328 0.429 0.000 1.066 213 H CA -0.358 55.908 56.048 0.363 0.000 1.209 213 H CB 1.966 32.009 29.762 0.469 0.000 1.445 213 H HN 0.632 nan 8.280 nan 0.000 0.488 214 E N 1.505 122.006 120.200 0.501 0.000 2.660 214 E HA 0.112 4.152 4.350 -0.517 0.000 0.216 214 E C -0.399 176.498 176.600 0.495 0.000 0.986 214 E CA -0.219 56.466 56.400 0.475 0.000 1.037 214 E CB 0.847 30.753 29.700 0.342 0.000 1.041 214 E HN 0.556 nan 8.360 nan 0.000 0.480 215 S N -0.135 115.834 115.700 0.450 0.000 2.535 215 S HA 0.788 4.948 4.470 -0.517 0.000 0.272 215 S C -0.957 173.645 174.600 0.002 0.000 1.149 215 S CA -0.793 57.586 58.200 0.298 0.000 0.888 215 S CB 2.177 65.639 63.200 0.436 0.000 1.110 215 S HN 0.084 nan 8.310 nan 0.000 0.463 216 A N 0.924 123.538 122.820 -0.344 0.000 2.594 216 A HA 0.860 4.871 4.320 -0.517 0.000 0.295 216 A C -1.020 176.281 177.584 -0.472 0.000 1.071 216 A CA -0.765 50.886 52.037 -0.643 0.000 0.685 216 A CB 1.229 19.390 19.000 -1.398 0.000 1.285 216 A HN 1.306 nan 8.150 nan 0.000 0.405 217 C N 1.140 120.252 119.300 -0.313 0.000 2.698 217 C HA 0.717 4.867 4.460 -0.517 0.000 0.309 217 C C -0.776 174.299 174.990 0.143 0.000 1.186 217 C CA -0.675 58.270 59.018 -0.121 0.000 1.474 217 C CB 1.320 28.883 27.740 -0.294 0.000 2.020 217 C HN 0.838 nan 8.230 nan 0.000 0.474 218 W N 2.495 123.652 121.300 -0.238 0.000 2.390 218 W HA 0.542 4.891 4.660 -0.518 0.000 0.312 218 W C -0.397 176.017 176.519 -0.176 0.000 1.123 218 W CA 0.045 57.077 57.345 -0.522 0.000 1.202 218 W CB 1.628 30.459 29.460 -1.048 0.000 1.251 218 W HN 0.619 nan 8.180 nan 0.000 0.511 219 S N 4.872 120.093 115.700 -0.799 0.000 2.410 219 S HA 0.063 4.223 4.470 -0.517 0.000 0.304 219 S C 0.876 174.691 174.600 -1.308 0.000 1.095 219 S CA -0.385 57.303 58.200 -0.852 0.000 1.089 219 S CB 0.583 63.410 63.200 -0.621 0.000 0.968 219 S HN 0.517 nan 8.310 nan 0.000 0.480 220 D N 3.681 123.615 120.400 -0.776 0.000 2.104 220 D HA -0.103 4.227 4.640 -0.517 0.000 0.194 220 D C 1.759 177.856 176.300 -0.339 0.000 0.994 220 D CA 1.537 55.316 54.000 -0.369 0.000 0.830 220 D CB -0.340 40.410 40.800 -0.083 0.000 0.959 220 D HN 0.598 nan 8.370 nan 0.000 0.452 221 T N 1.406 115.758 114.554 -0.337 0.000 2.624 221 T HA -0.158 3.882 4.350 -0.517 0.000 0.268 221 T C 2.076 176.598 174.700 -0.296 0.000 1.041 221 T CA 1.013 62.943 62.100 -0.284 0.000 1.159 221 T CB -0.319 68.363 68.868 -0.309 0.000 0.863 221 T HN 0.158 nan 8.240 nan 0.000 0.434 222 L N 0.285 121.278 121.223 -0.384 0.000 2.567 222 L HA 0.199 4.229 4.340 -0.517 0.000 0.225 222 L C 0.710 177.375 176.870 -0.341 0.000 1.119 222 L CA 0.063 54.730 54.840 -0.288 0.000 0.871 222 L CB -0.545 41.414 42.059 -0.167 0.000 1.036 222 L HN 0.274 nan 8.230 nan 0.000 0.459 223 Q N 1.546 121.019 119.800 -0.545 0.000 2.423 223 Q HA -0.196 3.834 4.340 -0.517 0.000 0.332 223 Q C -0.642 174.948 176.000 -0.684 0.000 1.355 223 Q CA 0.637 56.028 55.803 -0.688 0.000 0.947 223 Q CB -0.924 27.716 28.738 -0.162 0.000 1.189 223 Q HN 0.433 nan 8.270 nan 0.000 0.418 224 R N -0.556 119.413 120.500 -0.885 0.000 2.725 224 R HA 0.380 4.410 4.340 -0.517 0.000 0.277 224 R C -0.868 175.121 176.300 -0.519 0.000 0.987 224 R CA -0.679 55.087 56.100 -0.557 0.000 0.901 224 R CB 0.678 30.654 30.300 -0.540 0.000 1.207 224 R HN 0.095 nan 8.270 nan 0.000 0.463 225 W N 1.533 122.693 121.300 -0.233 0.000 2.261 225 W HA 0.369 4.717 4.660 -0.520 0.000 0.323 225 W C -0.098 176.131 176.519 -0.484 0.000 1.243 225 W CA 0.058 57.316 57.345 -0.144 0.000 1.210 225 W CB 0.547 29.963 29.460 -0.073 0.000 1.149 225 W HN 0.337 nan 8.180 nan 0.000 0.562 226 F N 2.545 122.486 119.950 -0.015 0.000 2.540 226 F HA 0.548 4.764 4.527 -0.518 0.000 0.317 226 F C -0.686 174.946 175.800 -0.281 0.000 1.104 226 F CA -0.979 57.028 58.000 0.012 0.000 0.913 226 F CB 1.096 40.205 39.000 0.181 0.000 1.170 226 F HN -0.020 nan 8.300 nan 0.000 0.450 227 F N 3.178 123.320 119.950 0.320 0.000 2.556 227 F HA 0.578 4.794 4.527 -0.518 0.000 0.314 227 F C -0.647 175.225 175.800 0.119 0.000 1.106 227 F CA -0.800 57.374 58.000 0.290 0.000 0.911 227 F CB 1.848 41.022 39.000 0.290 0.000 1.190 227 F HN 0.149 nan 8.300 nan 0.000 0.448 228 L N 5.334 126.694 121.223 0.228 0.000 2.445 228 L HA 0.368 4.398 4.340 -0.517 0.000 0.252 228 L C -2.400 174.623 176.870 0.254 0.000 1.105 228 L CA -1.933 52.885 54.840 -0.036 0.000 0.943 228 L CB 0.881 42.541 42.059 -0.664 0.000 1.277 228 L HN 0.263 nan 8.230 nan 0.000 0.465 229 P HA -0.019 nan 4.420 nan 0.000 0.266 229 P C 0.474 177.934 177.300 0.267 0.000 1.195 229 P CA -0.049 63.155 63.100 0.173 0.000 0.768 229 P CB 0.981 32.617 31.700 -0.107 0.000 0.838 230 R N 2.447 123.101 120.500 0.256 0.000 2.091 230 R HA -0.122 3.908 4.340 -0.517 0.000 0.238 230 R C 0.179 176.577 176.300 0.163 0.000 1.136 230 R CA 1.350 57.597 56.100 0.244 0.000 0.959 230 R CB 0.174 30.614 30.300 0.234 0.000 0.856 230 R HN 0.420 nan 8.270 nan 0.000 0.437 231 R N -1.005 119.569 120.500 0.123 0.000 2.686 231 R HA 0.556 4.586 4.340 -0.517 0.000 0.283 231 R C -1.446 174.840 176.300 -0.024 0.000 0.978 231 R CA -0.675 55.476 56.100 0.085 0.000 0.897 231 R CB 2.061 32.481 30.300 0.201 0.000 1.192 231 R HN 0.244 nan 8.270 nan 0.000 0.457 232 A N 0.517 123.270 122.820 -0.112 0.000 2.427 232 A HA 0.664 4.674 4.320 -0.517 0.000 0.298 232 A C -1.100 176.305 177.584 -0.298 0.000 1.036 232 A CA -0.568 51.347 52.037 -0.203 0.000 0.701 232 A CB 1.830 20.783 19.000 -0.078 0.000 1.250 232 A HN 0.544 nan 8.150 nan 0.000 0.412 233 S N 1.116 116.517 115.700 -0.498 0.000 2.614 233 S HA 0.342 4.502 4.470 -0.517 0.000 0.275 233 S C 0.082 174.504 174.600 -0.297 0.000 1.161 233 S CA -0.451 57.475 58.200 -0.456 0.000 0.969 233 S CB 1.348 64.088 63.200 -0.767 0.000 1.059 233 S HN 0.588 nan 8.310 nan 0.000 0.482 234 Q N 2.098 121.816 119.800 -0.136 0.000 2.230 234 Q HA -0.000 4.030 4.340 -0.517 0.000 0.202 234 Q C 0.653 176.645 176.000 -0.013 0.000 0.963 234 Q CA 1.011 56.781 55.803 -0.056 0.000 0.866 234 Q CB -0.128 28.591 28.738 -0.031 0.000 0.931 234 Q HN 0.911 nan 8.270 nan 0.000 0.452 235 E N 0.314 120.509 120.200 -0.007 0.000 2.250 235 E HA 0.350 4.390 4.350 -0.517 0.000 0.269 235 E C -0.289 176.415 176.600 0.172 0.000 1.018 235 E CA -0.899 55.534 56.400 0.055 0.000 0.873 235 E CB 1.339 31.058 29.700 0.032 0.000 1.134 235 E HN -0.152 nan 8.360 nan 0.000 0.403 236 R N 1.194 121.788 120.500 0.157 0.000 2.678 236 R HA -0.107 3.923 4.340 -0.517 0.000 0.264 236 R C -0.718 175.721 176.300 0.231 0.000 0.995 236 R CA -0.006 56.205 56.100 0.185 0.000 1.098 236 R CB 0.198 30.549 30.300 0.084 0.000 0.949 236 R HN 0.706 nan 8.270 nan 0.000 0.422 237 Y N 2.409 122.697 120.300 -0.020 0.000 2.497 237 Y HA 0.059 4.298 4.550 -0.517 0.000 0.334 237 Y C -0.297 175.528 175.900 -0.125 0.000 1.199 237 Y CA 1.062 59.016 58.100 -0.242 0.000 1.425 237 Y CB 0.626 38.684 38.460 -0.670 0.000 1.291 237 Y HN 0.629 nan 8.280 nan 0.000 0.562 238 S N 3.418 118.612 115.700 -0.843 0.000 2.537 238 S HA 0.210 4.370 4.470 -0.517 0.000 0.270 238 S C 0.368 174.383 174.600 -0.974 0.000 1.142 238 S CA -0.425 57.355 58.200 -0.700 0.000 0.870 238 S CB 1.528 64.570 63.200 -0.264 0.000 1.112 238 S HN 0.897 nan 8.310 nan 0.000 0.466 239 E N 1.841 121.675 120.200 -0.611 0.000 2.070 239 E HA -0.197 3.843 4.350 -0.517 0.000 0.197 239 E C 1.609 178.071 176.600 -0.231 0.000 1.004 239 E CA 1.491 57.689 56.400 -0.337 0.000 0.805 239 E CB -0.082 29.573 29.700 -0.076 0.000 0.744 239 E HN 0.670 nan 8.360 nan 0.000 0.451 240 K N -0.310 119.984 120.400 -0.177 0.000 2.186 240 K HA -0.088 3.922 4.320 -0.517 0.000 0.202 240 K C 1.486 178.026 176.600 -0.101 0.000 1.052 240 K CA 1.028 57.254 56.287 -0.103 0.000 0.965 240 K CB 0.196 32.657 32.500 -0.064 0.000 0.746 240 K HN 0.159 nan 8.250 nan 0.000 0.457 241 D N 1.054 121.373 120.400 -0.135 0.000 2.144 241 D HA -0.185 4.146 4.640 -0.517 0.000 0.199 241 D C 1.444 177.703 176.300 -0.070 0.000 0.984 241 D CA 1.251 55.196 54.000 -0.093 0.000 0.834 241 D CB -0.255 40.494 40.800 -0.085 0.000 0.955 241 D HN 0.296 nan 8.370 nan 0.000 0.465 242 D N 0.683 121.009 120.400 -0.124 0.000 2.218 242 D HA -0.168 4.162 4.640 -0.517 0.000 0.204 242 D C 1.769 178.091 176.300 0.037 0.000 0.976 242 D CA 0.770 54.765 54.000 -0.009 0.000 0.853 242 D CB 0.036 40.786 40.800 -0.083 0.000 0.939 242 D HN 0.106 nan 8.370 nan 0.000 0.481 243 E N -0.305 119.894 120.200 -0.001 0.000 2.233 243 E HA -0.195 3.845 4.350 -0.517 0.000 0.199 243 E C 1.203 177.822 176.600 0.031 0.000 1.004 243 E CA 1.004 57.418 56.400 0.023 0.000 0.819 243 E CB 0.106 29.807 29.700 0.002 0.000 0.738 243 E HN 0.201 nan 8.360 nan 0.000 0.478 244 R N -1.037 119.472 120.500 0.014 0.000 2.629 244 R HA 0.155 4.186 4.340 -0.517 0.000 0.386 244 R C 0.131 176.430 176.300 -0.002 0.000 1.071 244 R CA -0.205 55.897 56.100 0.003 0.000 1.104 244 R CB 0.651 30.944 30.300 -0.012 0.000 1.370 244 R HN -0.151 nan 8.270 nan 0.000 0.574 245 K N 0.639 121.049 120.400 0.017 0.000 2.520 245 K HA 0.163 4.173 4.320 -0.517 0.000 0.205 245 K C 0.493 177.100 176.600 0.012 0.000 1.035 245 K CA -0.086 56.202 56.287 0.003 0.000 1.188 245 K CB 0.350 32.853 32.500 0.006 0.000 0.894 245 K HN 0.221 nan 8.250 nan 0.000 0.497 246 G N 0.812 109.624 108.800 0.021 0.000 2.474 246 G HA2 0.269 3.919 3.960 -0.517 0.000 0.233 246 G HA3 0.269 3.919 3.960 -0.517 0.000 0.233 246 G C -0.380 174.526 174.900 0.011 0.000 1.278 246 G CA -0.046 45.068 45.100 0.022 0.000 0.861 246 G HN 0.287 nan 8.290 nan 0.000 0.567 247 A N 1.564 124.408 122.820 0.041 0.000 2.423 247 A HA 0.680 4.690 4.320 -0.517 0.000 0.304 247 A C 0.475 178.143 177.584 0.140 0.000 1.104 247 A CA -0.671 51.415 52.037 0.083 0.000 0.757 247 A CB 1.507 20.566 19.000 0.099 0.000 1.313 247 A HN 0.854 nan 8.150 nan 0.000 0.423 248 N N 1.038 119.845 118.700 0.178 0.000 2.282 248 N HA 0.154 4.584 4.740 -0.517 0.000 0.240 248 N C -0.866 174.753 175.510 0.181 0.000 1.182 248 N CA -0.120 53.080 53.050 0.248 0.000 0.874 248 N CB -0.239 38.360 38.487 0.187 0.000 1.126 248 N HN 0.503 nan 8.380 nan 0.000 0.516 249 L N 0.824 122.108 121.223 0.102 0.000 2.367 249 L HA 0.334 4.364 4.340 -0.517 0.000 0.275 249 L C -0.224 176.615 176.870 -0.050 0.000 1.129 249 L CA -0.811 53.989 54.840 -0.067 0.000 0.839 249 L CB 0.820 42.851 42.059 -0.047 0.000 1.133 249 L HN 0.080 nan 8.230 nan 0.000 0.453 250 L N 5.011 126.172 121.223 -0.103 0.000 2.305 250 L HA 0.562 4.592 4.340 -0.517 0.000 0.284 250 L C -0.903 175.974 176.870 0.013 0.000 1.013 250 L CA -0.029 54.779 54.840 -0.053 0.000 0.819 250 L CB 1.376 43.404 42.059 -0.051 0.000 1.227 250 L HN 0.407 nan 8.230 nan 0.000 0.417 251 L N 4.283 125.566 121.223 0.101 0.000 2.322 251 L HA 0.664 4.694 4.340 -0.517 0.000 0.281 251 L C -0.146 176.766 176.870 0.070 0.000 1.014 251 L CA -0.381 54.532 54.840 0.121 0.000 0.815 251 L CB 1.944 44.133 42.059 0.217 0.000 1.247 251 L HN 0.689 nan 8.230 nan 0.000 0.421 252 S N 2.622 118.258 115.700 -0.107 0.000 2.659 252 S HA 0.859 5.019 4.470 -0.517 0.000 0.312 252 S C -0.742 173.676 174.600 -0.304 0.000 1.114 252 S CA -0.427 57.488 58.200 -0.476 0.000 1.063 252 S CB 1.386 64.263 63.200 -0.537 0.000 0.996 252 S HN 0.703 nan 8.310 nan 0.000 0.478 253 A N 3.609 126.245 122.820 -0.307 0.000 2.350 253 A HA 0.795 4.806 4.320 -0.517 0.000 0.324 253 A C 0.409 177.799 177.584 -0.322 0.000 1.118 253 A CA -0.643 51.191 52.037 -0.338 0.000 0.783 253 A CB 1.139 19.773 19.000 -0.610 0.000 1.236 253 A HN 1.425 nan 8.150 nan 0.000 0.457 254 S N 2.048 117.605 115.700 -0.239 0.000 2.576 254 S HA 0.210 4.370 4.470 -0.517 0.000 0.272 254 S C -1.915 172.643 174.600 -0.069 0.000 1.352 254 S CA -0.353 57.773 58.200 -0.122 0.000 1.021 254 S CB 0.068 63.227 63.200 -0.069 0.000 0.887 254 S HN 0.440 nan 8.310 nan 0.000 0.542 255 P HA -0.107 nan 4.420 nan 0.000 0.220 255 P C 0.635 178.059 177.300 0.208 0.000 1.144 255 P CA 1.452 64.710 63.100 0.263 0.000 0.800 255 P CB -0.116 31.730 31.700 0.243 0.000 0.772 256 D N -2.466 118.008 120.400 0.124 0.000 2.363 256 D HA -0.013 4.317 4.640 -0.517 0.000 0.214 256 D C 0.367 176.804 176.300 0.228 0.000 1.093 256 D CA -0.616 53.476 54.000 0.155 0.000 0.837 256 D CB -0.994 39.849 40.800 0.072 0.000 0.948 256 D HN 0.142 nan 8.370 nan 0.000 0.507 257 F N -0.643 119.259 119.950 -0.080 0.000 2.914 257 F HA -0.211 4.005 4.527 -0.518 0.000 0.304 257 F C 1.865 177.606 175.800 -0.098 0.000 0.712 257 F CA 0.369 58.288 58.000 -0.135 0.000 1.211 257 F CB -1.477 37.345 39.000 -0.297 0.000 1.515 257 F HN 0.266 nan 8.300 nan 0.000 0.350 258 G N -0.749 108.076 108.800 0.042 0.000 2.430 258 G HA2 -0.011 3.639 3.960 -0.517 0.000 0.216 258 G HA3 -0.011 3.639 3.960 -0.517 0.000 0.216 258 G C 0.037 174.936 174.900 -0.003 0.000 1.146 258 G CA 1.119 46.229 45.100 0.016 0.000 0.793 258 G HN 0.409 nan 8.290 nan 0.000 0.537 259 D N -0.479 119.905 120.400 -0.026 0.000 2.549 259 D HA 0.488 4.819 4.640 -0.517 0.000 0.251 259 D C -0.855 175.407 176.300 -0.064 0.000 1.153 259 D CA -0.644 53.334 54.000 -0.038 0.000 0.861 259 D CB 1.101 41.877 40.800 -0.039 0.000 1.207 259 D HN 0.001 nan 8.370 nan 0.000 0.543 260 I N 2.904 123.447 120.570 -0.044 0.000 2.439 260 I HA 0.587 4.447 4.170 -0.517 0.000 0.285 260 I C -0.229 175.864 176.117 -0.039 0.000 1.021 260 I CA -0.945 60.324 61.300 -0.052 0.000 1.091 260 I CB 1.969 39.958 38.000 -0.018 0.000 1.242 260 I HN 0.483 nan 8.210 nan 0.000 0.439 261 A N 6.444 129.231 122.820 -0.056 0.000 2.305 261 A HA 0.840 4.850 4.320 -0.517 0.000 0.322 261 A C -0.639 176.931 177.584 -0.023 0.000 1.187 261 A CA -0.474 51.544 52.037 -0.032 0.000 0.825 261 A CB 1.153 20.136 19.000 -0.030 0.000 1.164 261 A HN 0.448 nan 8.150 nan 0.000 0.498 262 V N 2.373 122.277 119.914 -0.016 0.000 2.540 262 V HA 0.705 4.515 4.120 -0.517 0.000 0.302 262 V C 0.154 176.213 176.094 -0.058 0.000 1.035 262 V CA -0.001 62.274 62.300 -0.042 0.000 0.873 262 V CB 1.437 33.233 31.823 -0.045 0.000 0.992 262 V HN 1.237 nan 8.190 nan 0.000 0.428 263 S N 2.981 118.614 115.700 -0.112 0.000 2.720 263 S HA 0.770 4.930 4.470 -0.517 0.000 0.287 263 S C -1.214 173.206 174.600 -0.299 0.000 1.168 263 S CA -0.961 57.181 58.200 -0.097 0.000 0.832 263 S CB 1.912 65.120 63.200 0.012 0.000 1.166 263 S HN 0.695 nan 8.310 nan 0.000 0.493 264 H N -0.546 118.531 119.070 0.011 0.000 2.492 264 H HA 0.691 4.937 4.556 -0.516 0.000 0.345 264 H C -0.597 174.713 175.328 -0.031 0.000 1.136 264 H CA -0.611 55.439 56.048 0.003 0.000 1.202 264 H CB 1.871 31.640 29.762 0.013 0.000 1.524 264 H HN 0.710 nan 8.280 nan 0.000 0.506 265 V N 0.712 120.647 119.914 0.035 0.000 2.419 265 V HA 0.848 4.658 4.120 -0.517 0.000 0.287 265 V C 0.538 176.694 176.094 0.104 0.000 1.017 265 V CA -0.000 62.227 62.300 -0.121 0.000 0.844 265 V CB 0.594 31.994 31.823 -0.705 0.000 1.011 265 V HN 1.190 nan 8.190 nan 0.000 0.429 266 G N 3.466 112.418 108.800 0.253 0.000 2.693 266 G HA2 0.323 3.973 3.960 -0.517 0.000 0.226 266 G HA3 0.323 3.973 3.960 -0.517 0.000 0.226 266 G C 0.186 175.118 174.900 0.053 0.000 1.354 266 G CA 0.101 45.314 45.100 0.189 0.000 0.873 266 G HN 2.319 nan 8.290 nan 0.000 0.562 267 A N -1.177 121.616 122.820 -0.044 0.000 2.286 267 A HA 0.710 4.720 4.320 -0.517 0.000 0.286 267 A C 0.630 178.184 177.584 -0.049 0.000 1.097 267 A CA 0.291 52.292 52.037 -0.061 0.000 0.821 267 A CB 1.148 20.081 19.000 -0.112 0.000 1.076 267 A HN 1.881 nan 8.150 nan 0.000 0.490 268 V N 2.093 121.979 119.914 -0.046 0.000 2.446 268 V HA 0.136 3.946 4.120 -0.517 0.000 0.276 268 V C -0.065 175.961 176.094 -0.113 0.000 1.030 268 V CA 0.101 62.369 62.300 -0.053 0.000 1.033 268 V CB 0.653 32.456 31.823 -0.033 0.000 0.993 268 V HN 0.501 nan 8.190 nan 0.000 0.477 269 V N 8.654 128.472 119.914 -0.160 0.000 2.304 269 V HA 0.197 4.007 4.120 -0.517 0.000 0.269 269 V C -1.330 174.645 176.094 -0.199 0.000 1.036 269 V CA -1.269 60.872 62.300 -0.264 0.000 0.840 269 V CB 1.071 32.624 31.823 -0.450 0.000 1.036 269 V HN 0.700 nan 8.190 nan 0.000 0.466 270 P HA -0.164 nan 4.420 nan 0.000 0.217 270 P C 1.542 178.821 177.300 -0.034 0.000 1.151 270 P CA 1.785 64.838 63.100 -0.078 0.000 0.849 270 P CB 0.154 31.813 31.700 -0.068 0.000 0.787 271 T N -6.331 108.205 114.554 -0.031 0.000 3.086 271 T HA 0.044 4.084 4.350 -0.517 0.000 0.250 271 T C 0.429 175.287 174.700 0.263 0.000 1.074 271 T CA -0.047 62.114 62.100 0.102 0.000 0.988 271 T CB -0.785 68.160 68.868 0.128 0.000 0.988 271 T HN 0.231 nan 8.240 nan 0.000 0.530 272 H N 0.491 119.534 119.070 -0.045 0.000 2.519 272 H HA 0.607 4.854 4.556 -0.514 0.000 0.316 272 H C 0.027 175.295 175.328 -0.099 0.000 1.065 272 H CA -1.156 54.855 56.048 -0.063 0.000 1.264 272 H CB 1.479 31.131 29.762 -0.184 0.000 1.413 272 H HN 0.391 nan 8.280 nan 0.000 0.465 273 G N 2.730 111.570 108.800 0.067 0.000 2.617 273 G HA2 0.368 4.018 3.960 -0.517 0.000 0.306 273 G HA3 0.368 4.018 3.960 -0.517 0.000 0.306 273 G C -0.934 174.021 174.900 0.092 0.000 1.360 273 G CA -0.670 44.448 45.100 0.030 0.000 0.983 273 G HN 0.367 nan 8.290 nan 0.000 0.496 274 F N 1.461 121.530 119.950 0.199 0.000 2.629 274 F HA 0.174 4.390 4.527 -0.519 0.000 0.377 274 F C 1.816 177.762 175.800 0.243 0.000 1.101 274 F CA 0.985 59.124 58.000 0.232 0.000 1.301 274 F CB 1.313 40.451 39.000 0.229 0.000 1.062 274 F HN 0.502 nan 8.300 nan 0.000 0.583 275 S N -0.727 115.244 115.700 0.452 0.000 2.589 275 S HA 0.357 4.517 4.470 -0.517 0.000 0.235 275 S C 0.262 175.070 174.600 0.345 0.000 1.051 275 S CA 0.178 58.586 58.200 0.345 0.000 0.978 275 S CB 0.538 63.894 63.200 0.260 0.000 0.929 275 S HN 0.520 nan 8.310 nan 0.000 0.523 276 S N -0.019 115.911 115.700 0.384 0.000 2.595 276 S HA 0.713 4.873 4.470 -0.517 0.000 0.270 276 S C -2.162 172.670 174.600 0.387 0.000 1.145 276 S CA -0.842 57.547 58.200 0.315 0.000 0.825 276 S CB 1.220 64.556 63.200 0.228 0.000 1.107 276 S HN 0.903 nan 8.310 nan 0.000 0.461 277 F N 0.639 120.627 119.950 0.063 0.000 2.703 277 F HA 0.835 5.053 4.527 -0.515 0.000 0.308 277 F C -1.760 173.995 175.800 -0.074 0.000 1.126 277 F CA -0.904 57.068 58.000 -0.048 0.000 0.959 277 F CB 1.004 39.902 39.000 -0.170 0.000 1.297 277 F HN 0.368 nan 8.300 nan 0.000 0.441 278 K N 2.099 122.482 120.400 -0.028 0.000 2.502 278 K HA 0.443 4.453 4.320 -0.517 0.000 0.257 278 K C -1.629 174.979 176.600 0.014 0.000 0.938 278 K CA -0.661 55.608 56.287 -0.030 0.000 0.819 278 K CB 2.370 35.023 32.500 0.255 0.000 1.333 278 K HN 0.647 nan 8.250 nan 0.000 0.434 279 F N 1.632 121.593 119.950 0.018 0.000 2.529 279 F HA 0.185 4.403 4.527 -0.516 0.000 0.365 279 F C 1.291 177.014 175.800 -0.129 0.000 1.102 279 F CA -0.172 57.778 58.000 -0.085 0.000 1.271 279 F CB 0.088 38.975 39.000 -0.188 0.000 1.120 279 F HN 0.263 nan 8.300 nan 0.000 0.579 280 I N 5.842 126.411 120.570 -0.002 0.000 2.683 280 I HA 0.043 3.903 4.170 -0.517 0.000 0.286 280 I C -1.958 173.895 176.117 -0.439 0.000 1.175 280 I CA -1.591 59.497 61.300 -0.353 0.000 1.429 280 I CB 0.091 37.979 38.000 -0.187 0.000 1.371 280 I HN 0.345 nan 8.210 nan 0.000 0.569 281 P HA 0.090 nan 4.420 nan 0.000 0.272 281 P C -0.515 176.660 177.300 -0.208 0.000 1.230 281 P CA -0.129 62.720 63.100 -0.419 0.000 0.788 281 P CB 0.246 31.647 31.700 -0.499 0.000 0.949 282 N N -1.935 116.711 118.700 -0.090 0.000 2.747 282 N HA -0.158 4.272 4.740 -0.517 0.000 0.249 282 N C -0.059 175.424 175.510 -0.046 0.000 1.107 282 N CA 1.060 54.090 53.050 -0.032 0.000 0.707 282 N CB -2.174 36.336 38.487 0.039 0.000 1.054 282 N HN 0.626 nan 8.380 nan 0.000 0.555 283 T N -4.385 110.115 114.554 -0.090 0.000 3.145 283 T HA 0.166 4.207 4.350 -0.517 0.000 0.281 283 T C 0.046 174.675 174.700 -0.119 0.000 1.003 283 T CA -0.076 61.974 62.100 -0.082 0.000 0.901 283 T CB 0.404 69.229 68.868 -0.073 0.000 1.112 283 T HN 0.129 nan 8.240 nan 0.000 0.535 284 D N 2.443 122.757 120.400 -0.145 0.000 2.751 284 D HA -0.140 4.190 4.640 -0.517 0.000 0.233 284 D C -0.306 175.804 176.300 -0.316 0.000 1.149 284 D CA 1.294 55.178 54.000 -0.194 0.000 0.682 284 D CB -1.557 39.158 40.800 -0.141 0.000 1.068 284 D HN 0.562 nan 8.370 nan 0.000 0.429 285 D N -0.897 119.251 120.400 -0.420 0.000 2.751 285 D HA -0.214 4.116 4.640 -0.517 0.000 0.233 285 D C 1.172 177.177 176.300 -0.490 0.000 1.149 285 D CA 0.819 54.332 54.000 -0.812 0.000 0.682 285 D CB -0.474 39.469 40.800 -1.429 0.000 1.068 285 D HN 0.415 nan 8.370 nan 0.000 0.429 286 Q N -0.900 118.786 119.800 -0.191 0.000 2.281 286 Q HA 0.361 4.391 4.340 -0.517 0.000 0.215 286 Q C 0.719 176.706 176.000 -0.022 0.000 0.867 286 Q CA 0.370 56.118 55.803 -0.091 0.000 0.940 286 Q CB 1.026 29.720 28.738 -0.074 0.000 1.111 286 Q HN 0.501 nan 8.270 nan 0.000 0.513 287 I N 0.559 121.128 120.570 -0.000 0.000 2.582 287 I HA 0.419 4.279 4.170 -0.517 0.000 0.292 287 I C -0.562 175.515 176.117 -0.067 0.000 1.066 287 I CA -0.778 60.495 61.300 -0.046 0.000 1.053 287 I CB 2.353 40.325 38.000 -0.046 0.000 1.241 287 I HN -0.199 nan 8.210 nan 0.000 0.421 288 I N 5.608 125.982 120.570 -0.327 0.000 2.441 288 I HA 0.429 4.289 4.170 -0.517 0.000 0.295 288 I C -0.521 175.296 176.117 -0.501 0.000 0.994 288 I CA -1.001 60.002 61.300 -0.495 0.000 1.144 288 I CB 2.365 39.824 38.000 -0.902 0.000 1.314 288 I HN 0.242 nan 8.210 nan 0.000 0.445 289 V N 5.986 125.784 119.914 -0.193 0.000 2.472 289 V HA 0.880 4.690 4.120 -0.517 0.000 0.290 289 V C -0.233 175.846 176.094 -0.025 0.000 1.037 289 V CA -0.050 62.191 62.300 -0.098 0.000 0.908 289 V CB 1.398 33.244 31.823 0.039 0.000 0.985 289 V HN 0.869 nan 8.190 nan 0.000 0.454 290 A N 6.466 129.336 122.820 0.083 0.000 2.515 290 A HA 0.889 4.899 4.320 -0.517 0.000 0.296 290 A C -1.512 176.304 177.584 0.386 0.000 1.094 290 A CA -0.751 51.457 52.037 0.285 0.000 0.718 290 A CB 1.713 20.942 19.000 0.382 0.000 1.307 290 A HN 0.840 nan 8.150 nan 0.000 0.408 291 L N 0.950 122.434 121.223 0.436 0.000 2.346 291 L HA 0.566 4.596 4.340 -0.517 0.000 0.274 291 L C -0.197 176.922 176.870 0.415 0.000 1.007 291 L CA -0.613 54.450 54.840 0.373 0.000 0.818 291 L CB 2.208 44.444 42.059 0.296 0.000 1.284 291 L HN 0.680 nan 8.230 nan 0.000 0.424 292 K N 1.394 121.982 120.400 0.313 0.000 2.270 292 K HA 0.536 4.546 4.320 -0.517 0.000 0.255 292 K C -0.789 175.939 176.600 0.214 0.000 0.936 292 K CA -0.535 55.873 56.287 0.201 0.000 0.809 292 K CB 2.414 34.948 32.500 0.057 0.000 1.131 292 K HN 0.700 nan 8.250 nan 0.000 0.427 293 S N 0.879 116.677 115.700 0.163 0.000 2.578 293 S HA 0.389 4.549 4.470 -0.517 0.000 0.301 293 S C -0.621 174.036 174.600 0.094 0.000 1.091 293 S CA -0.855 57.411 58.200 0.110 0.000 1.032 293 S CB 2.042 65.296 63.200 0.090 0.000 1.064 293 S HN 0.647 nan 8.310 nan 0.000 0.508 294 E N 0.160 120.400 120.200 0.067 0.000 2.199 294 E HA 0.418 4.458 4.350 -0.517 0.000 0.265 294 E C -1.461 175.180 176.600 0.068 0.000 0.882 294 E CA -0.393 56.066 56.400 0.097 0.000 0.759 294 E CB 1.367 31.143 29.700 0.126 0.000 1.148 294 E HN 0.717 nan 8.360 nan 0.000 0.412 295 E N 3.855 124.101 120.200 0.077 0.000 2.235 295 E HA 0.259 4.299 4.350 -0.517 0.000 0.252 295 E C -1.864 174.771 176.600 0.059 0.000 0.886 295 E CA -0.592 55.840 56.400 0.054 0.000 0.767 295 E CB 1.164 30.891 29.700 0.044 0.000 1.205 295 E HN 0.329 nan 8.360 nan 0.000 0.421 296 D N 2.827 123.259 120.400 0.054 0.000 2.386 296 D HA 0.242 4.572 4.640 -0.517 0.000 0.247 296 D C -0.939 175.382 176.300 0.035 0.000 1.336 296 D CA -0.335 53.695 54.000 0.050 0.000 0.976 296 D CB 0.530 41.371 40.800 0.070 0.000 1.257 296 D HN 0.403 nan 8.370 nan 0.000 0.570 297 S N 2.405 118.119 115.700 0.024 0.000 3.682 297 S HA -0.090 4.070 4.470 -0.517 0.000 0.354 297 S C 1.341 175.952 174.600 0.018 0.000 1.034 297 S CA 1.227 59.437 58.200 0.017 0.000 1.084 297 S CB -1.525 61.684 63.200 0.016 0.000 0.903 297 S HN 1.344 nan 8.310 nan 0.000 0.470 298 G N 0.477 109.288 108.800 0.018 0.000 2.199 298 G HA2 -0.365 3.285 3.960 -0.517 0.000 0.254 298 G HA3 -0.365 3.285 3.960 -0.517 0.000 0.254 298 G C -0.015 174.894 174.900 0.016 0.000 0.982 298 G CA 0.493 45.602 45.100 0.015 0.000 0.632 298 G HN 0.905 nan 8.290 nan 0.000 0.529 299 R N 0.563 121.077 120.500 0.023 0.000 2.351 299 R HA 0.485 4.515 4.340 -0.517 0.000 0.318 299 R C -0.296 176.019 176.300 0.024 0.000 1.055 299 R CA -0.141 55.975 56.100 0.026 0.000 0.968 299 R CB 0.498 30.823 30.300 0.040 0.000 0.974 299 R HN 0.079 nan 8.270 nan 0.000 0.439 300 V N 3.923 123.840 119.914 0.004 0.000 2.547 300 V HA 0.831 4.641 4.120 -0.517 0.000 0.299 300 V C -0.263 175.805 176.094 -0.044 0.000 1.040 300 V CA -0.040 62.250 62.300 -0.017 0.000 0.913 300 V CB 1.501 33.301 31.823 -0.039 0.000 0.992 300 V HN 1.046 nan 8.190 nan 0.000 0.449 301 A N 3.577 126.353 122.820 -0.074 0.000 2.566 301 A HA 0.870 4.880 4.320 -0.517 0.000 0.290 301 A C -0.972 176.445 177.584 -0.278 0.000 1.071 301 A CA -0.511 51.411 52.037 -0.192 0.000 0.658 301 A CB 1.940 20.809 19.000 -0.218 0.000 1.285 301 A HN 0.633 nan 8.150 nan 0.000 0.427 302 S N -0.781 114.622 115.700 -0.493 0.000 2.540 302 S HA 0.794 4.954 4.470 -0.517 0.000 0.275 302 S C -1.817 172.429 174.600 -0.590 0.000 1.123 302 S CA -0.229 57.786 58.200 -0.307 0.000 0.907 302 S CB 0.989 64.224 63.200 0.058 0.000 1.081 302 S HN 0.548 nan 8.310 nan 0.000 0.476 303 Y N 1.101 121.422 120.300 0.035 0.000 2.545 303 Y HA 0.694 4.936 4.550 -0.514 0.000 0.348 303 Y C -0.252 175.744 175.900 0.160 0.000 1.002 303 Y CA -0.880 57.266 58.100 0.077 0.000 1.039 303 Y CB 1.324 39.808 38.460 0.039 0.000 1.271 303 Y HN 0.584 nan 8.280 nan 0.000 0.467 304 I N 4.296 125.081 120.570 0.358 0.000 2.846 304 I HA 0.688 4.548 4.170 -0.517 0.000 0.307 304 I C -0.986 175.347 176.117 0.360 0.000 1.053 304 I CA -1.000 60.506 61.300 0.344 0.000 1.050 304 I CB 1.663 39.876 38.000 0.355 0.000 1.239 304 I HN 0.840 nan 8.210 nan 0.000 0.439 305 M N 5.222 125.034 119.600 0.353 0.000 2.895 305 M HA 0.790 4.960 4.480 -0.517 0.000 0.271 305 M C -2.294 174.167 176.300 0.269 0.000 1.174 305 M CA -0.740 54.807 55.300 0.411 0.000 0.816 305 M CB 1.937 34.920 32.600 0.639 0.000 1.647 305 M HN 0.578 nan 8.290 nan 0.000 0.506 306 A N 1.900 124.851 122.820 0.219 0.000 2.488 306 A HA 0.900 4.910 4.320 -0.517 0.000 0.295 306 A C -1.715 175.798 177.584 -0.118 0.000 1.045 306 A CA -0.573 51.416 52.037 -0.081 0.000 0.703 306 A CB 1.199 20.197 19.000 -0.002 0.000 1.271 306 A HN 1.243 nan 8.150 nan 0.000 0.400 307 F N -0.515 119.279 119.950 -0.259 0.000 2.645 307 F HA 0.809 5.026 4.527 -0.517 0.000 0.310 307 F C 0.268 175.939 175.800 -0.215 0.000 1.102 307 F CA -0.460 57.307 58.000 -0.389 0.000 0.952 307 F CB 0.860 39.304 39.000 -0.927 0.000 1.326 307 F HN 0.633 nan 8.300 nan 0.000 0.456 308 T N -0.643 113.964 114.554 0.088 0.000 2.813 308 T HA 0.307 4.347 4.350 -0.517 0.000 0.297 308 T C 1.064 175.852 174.700 0.146 0.000 1.036 308 T CA -0.690 61.449 62.100 0.065 0.000 1.044 308 T CB 0.800 69.700 68.868 0.054 0.000 0.993 308 T HN 0.786 nan 8.240 nan 0.000 0.535 309 L N 0.376 121.652 121.223 0.089 0.000 2.189 309 L HA -0.116 3.914 4.340 -0.517 0.000 0.214 309 L C 1.633 178.564 176.870 0.101 0.000 1.097 309 L CA 1.669 56.574 54.840 0.108 0.000 0.764 309 L CB -0.732 41.380 42.059 0.087 0.000 0.900 309 L HN 0.746 nan 8.230 nan 0.000 0.436 310 D N -0.654 119.794 120.400 0.080 0.000 2.328 310 D HA 0.170 4.500 4.640 -0.517 0.000 0.221 310 D C 1.334 177.671 176.300 0.060 0.000 1.072 310 D CA 0.748 54.787 54.000 0.065 0.000 0.850 310 D CB 0.493 41.327 40.800 0.057 0.000 0.922 310 D HN 0.316 nan 8.370 nan 0.000 0.516 311 G N 1.413 110.243 108.800 0.049 0.000 2.141 311 G HA2 -0.334 3.316 3.960 -0.517 0.000 0.231 311 G HA3 -0.334 3.316 3.960 -0.517 0.000 0.231 311 G C 0.299 175.249 174.900 0.084 0.000 0.984 311 G CA -0.348 44.745 45.100 -0.011 0.000 0.660 311 G HN 0.404 nan 8.290 nan 0.000 0.525 312 R N -0.039 120.527 120.500 0.111 0.000 2.316 312 R HA 0.534 4.564 4.340 -0.517 0.000 0.314 312 R C -0.411 176.003 176.300 0.190 0.000 1.069 312 R CA -0.523 55.682 56.100 0.175 0.000 0.959 312 R CB -0.044 30.332 30.300 0.126 0.000 0.987 312 R HN 0.038 nan 8.270 nan 0.000 0.446 313 F N 4.881 124.922 119.950 0.152 0.000 2.412 313 F HA 0.164 4.380 4.527 -0.517 0.000 0.348 313 F C 1.041 176.929 175.800 0.147 0.000 1.102 313 F CA -0.292 57.826 58.000 0.197 0.000 1.196 313 F CB 1.226 40.325 39.000 0.164 0.000 1.144 313 F HN 0.456 nan 8.300 nan 0.000 0.541 314 L N 3.704 125.085 121.223 0.263 0.000 2.701 314 L HA 0.289 4.319 4.340 -0.517 0.000 0.238 314 L C -0.826 176.156 176.870 0.187 0.000 1.106 314 L CA 0.054 55.002 54.840 0.180 0.000 0.898 314 L CB 0.596 42.721 42.059 0.109 0.000 1.188 314 L HN 0.382 nan 8.230 nan 0.000 0.508 315 L N 1.747 123.124 121.223 0.258 0.000 2.620 315 L HA 0.539 4.569 4.340 -0.517 0.000 0.261 315 L C -2.727 174.362 176.870 0.366 0.000 0.978 315 L CA -1.532 53.455 54.840 0.245 0.000 0.897 315 L CB 1.623 43.799 42.059 0.194 0.000 1.207 315 L HN -0.268 nan 8.230 nan 0.000 0.425 316 P HA 0.021 nan 4.420 nan 0.000 0.270 316 P C -0.485 176.960 177.300 0.242 0.000 1.223 316 P CA -0.155 63.081 63.100 0.227 0.000 0.785 316 P CB 0.599 32.353 31.700 0.089 0.000 0.923 317 E N 0.498 120.806 120.200 0.181 0.000 2.729 317 E HA -0.004 4.036 4.350 -0.517 0.000 0.246 317 E C -0.667 176.078 176.600 0.242 0.000 0.984 317 E CA 0.692 57.219 56.400 0.212 0.000 0.951 317 E CB -0.129 29.608 29.700 0.062 0.000 0.914 317 E HN 0.310 nan 8.360 nan 0.000 0.509 318 T N 5.251 120.002 114.554 0.329 0.000 2.861 318 T HA 0.225 4.265 4.350 -0.517 0.000 0.287 318 T C -0.525 174.385 174.700 0.349 0.000 1.003 318 T CA -0.809 61.474 62.100 0.306 0.000 0.977 318 T CB 1.364 70.388 68.868 0.259 0.000 0.996 318 T HN 0.380 nan 8.240 nan 0.000 0.448 319 K N 2.853 123.418 120.400 0.275 0.000 2.322 319 K HA 0.345 4.355 4.320 -0.517 0.000 0.283 319 K C 0.735 177.303 176.600 -0.052 0.000 1.042 319 K CA -0.347 55.940 56.287 0.000 0.000 0.958 319 K CB 0.224 32.714 32.500 -0.016 0.000 0.984 319 K HN 0.713 nan 8.250 nan 0.000 0.473 320 I N 0.160 120.625 120.570 -0.175 0.000 4.227 320 I HA 0.441 4.301 4.170 -0.517 0.000 0.334 320 I C 0.471 176.418 176.117 -0.283 0.000 1.341 320 I CA -0.521 60.625 61.300 -0.257 0.000 1.123 320 I CB 1.062 38.849 38.000 -0.354 0.000 1.097 320 I HN 0.613 nan 8.210 nan 0.000 0.399 321 G N 0.067 108.771 108.800 -0.160 0.000 2.368 321 G HA2 0.300 3.950 3.960 -0.517 0.000 0.293 321 G HA3 0.300 3.950 3.960 -0.517 0.000 0.293 321 G C -0.756 174.085 174.900 -0.099 0.000 1.467 321 G CA -0.337 44.736 45.100 -0.045 0.000 0.804 321 G HN -0.170 nan 8.290 nan 0.000 0.535 322 S N -0.277 115.388 115.700 -0.059 0.000 2.561 322 S HA 0.462 4.622 4.470 -0.517 0.000 0.245 322 S C 0.469 175.021 174.600 -0.080 0.000 1.001 322 S CA 0.257 58.415 58.200 -0.069 0.000 1.002 322 S CB -0.344 62.838 63.200 -0.029 0.000 0.805 322 S HN 1.380 nan 8.310 nan 0.000 0.458 323 V N -2.004 117.822 119.914 -0.147 0.000 3.156 323 V HA 0.624 4.435 4.120 -0.517 0.000 0.310 323 V C -1.083 174.831 176.094 -0.300 0.000 1.234 323 V CA -1.559 60.605 62.300 -0.225 0.000 1.065 323 V CB 1.470 33.120 31.823 -0.289 0.000 1.088 323 V HN -0.063 nan 8.190 nan 0.000 0.451 324 K N 1.043 121.265 120.400 -0.297 0.000 2.267 324 K HA 0.506 4.516 4.320 -0.517 0.000 0.282 324 K C -1.643 174.748 176.600 -0.348 0.000 1.078 324 K CA -0.079 56.081 56.287 -0.210 0.000 0.903 324 K CB 0.532 32.966 32.500 -0.110 0.000 1.111 324 K HN 0.611 nan 8.250 nan 0.000 0.475 325 Y N 1.653 121.933 120.300 -0.034 0.000 2.336 325 Y HA 0.078 4.315 4.550 -0.522 0.000 0.335 325 Y C 0.953 176.882 175.900 0.047 0.000 1.046 325 Y CA -0.067 58.028 58.100 -0.008 0.000 1.198 325 Y CB 1.117 39.557 38.460 -0.033 0.000 1.182 325 Y HN 0.637 nan 8.280 nan 0.000 0.502 326 E N 1.781 122.099 120.200 0.197 0.000 2.630 326 E HA 0.271 4.311 4.350 -0.517 0.000 0.218 326 E C 0.146 176.863 176.600 0.194 0.000 0.977 326 E CA -0.227 56.277 56.400 0.174 0.000 1.038 326 E CB 1.001 30.767 29.700 0.111 0.000 1.051 326 E HN 0.781 nan 8.360 nan 0.000 0.487 327 G N 1.389 110.308 108.800 0.199 0.000 2.753 327 G HA2 0.559 4.209 3.960 -0.517 0.000 0.295 327 G HA3 0.559 4.209 3.960 -0.517 0.000 0.295 327 G C -1.678 173.310 174.900 0.147 0.000 1.437 327 G CA -0.464 44.740 45.100 0.174 0.000 1.094 327 G HN 0.066 nan 8.290 nan 0.000 0.540 328 I N 0.635 121.272 120.570 0.113 0.000 2.689 328 I HA 0.896 4.756 4.170 -0.517 0.000 0.299 328 I C -1.105 175.021 176.117 0.015 0.000 1.059 328 I CA -0.846 60.483 61.300 0.047 0.000 1.055 328 I CB 2.489 40.506 38.000 0.029 0.000 1.243 328 I HN 0.562 nan 8.210 nan 0.000 0.425 329 E N 4.425 124.588 120.200 -0.061 0.000 2.388 329 E HA 0.350 4.390 4.350 -0.517 0.000 0.280 329 E C -1.941 174.557 176.600 -0.169 0.000 1.019 329 E CA -0.530 55.862 56.400 -0.013 0.000 0.806 329 E CB 1.083 30.867 29.700 0.141 0.000 1.246 329 E HN 0.349 nan 8.360 nan 0.000 0.443 330 F N 4.146 124.128 119.950 0.053 0.000 2.439 330 F HA 0.329 4.548 4.527 -0.513 0.000 0.356 330 F C 0.690 176.437 175.800 -0.089 0.000 1.161 330 F CA -0.317 57.639 58.000 -0.073 0.000 1.151 330 F CB -0.094 38.764 39.000 -0.236 0.000 1.222 330 F HN 0.350 nan 8.300 nan 0.000 0.558 331 I N 0.000 120.602 120.570 0.054 0.000 2.984 331 I HA 0.000 3.860 4.170 -0.517 0.000 0.288 331 I CA 0.000 61.318 61.300 0.031 0.000 1.566 331 I CB 0.000 38.007 38.000 0.011 0.000 1.214 331 I HN 0.000 nan 8.210 nan 0.000 0.494