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 1xkj_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKFGLFFLNF MNSKRSSDQV IEEMLDTAHY VDQLKFDTLA VYENHFSNNG DATA SEQUENCE VVGAPLTVAG FLLGMTKNAK VASLNHVITT HHPVRVAEEA CLLDQMSEGR DATA SEQUENCE FAFGFSDCEK SADMRFFNRP TDSQFQLFSE CHKIINDAFT TGYCHPNNDF DATA SEQUENCE YSFPKISVNP HAFTEGGPAQ FVNATSKEVV EWAAKLGLPL VFRWDDSNAQ DATA SEQUENCE RKEYAGLYHE VAQAHGVDVS QVRHKLTLLV NQNVDGEAAR AEARVYLEEF DATA SEQUENCE VRESYSNTDF EQKMGELLSE NAIGTYEEST QAARVAIECC GAADLLMSFE DATA SEQUENCE SMEDKAQQRA VIDVVNANIV KYHS 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 0.000 176.134 176.300 -0.277 0.000 1.140 1 M CA 0.000 55.195 55.300 -0.175 0.000 0.988 1 M CB 0.000 32.416 32.600 -0.306 0.000 1.302 2 K N 2.606 122.759 120.400 -0.412 0.000 2.208 2 K HA 0.755 5.075 4.320 -0.000 0.000 0.247 2 K C -1.558 174.713 176.600 -0.549 0.000 0.953 2 K CA -0.218 55.905 56.287 -0.274 0.000 0.837 2 K CB 1.406 33.837 32.500 -0.115 0.000 1.131 2 K HN 0.520 nan 8.250 nan 0.000 0.431 3 F N -0.750 119.173 119.950 -0.045 0.000 2.561 3 F HA 0.725 5.252 4.527 -0.000 0.000 0.321 3 F C 0.802 176.706 175.800 0.173 0.000 1.065 3 F CA -0.618 57.404 58.000 0.036 0.000 0.934 3 F CB 2.534 41.528 39.000 -0.011 0.000 1.215 3 F HN 0.592 nan 8.300 nan 0.000 0.471 4 G N 0.805 109.849 108.800 0.406 0.000 2.649 4 G HA2 0.684 4.644 3.960 -0.000 0.000 0.290 4 G HA3 0.684 4.644 3.960 -0.000 0.000 0.290 4 G C -2.445 172.576 174.900 0.202 0.000 1.426 4 G CA -0.753 44.535 45.100 0.312 0.000 0.794 4 G HN 0.455 nan 8.290 nan 0.000 0.483 5 L N -0.006 121.230 121.223 0.022 0.000 2.354 5 L HA 0.830 5.170 4.340 -0.000 0.000 0.269 5 L C -0.751 175.978 176.870 -0.236 0.000 1.005 5 L CA -0.760 53.951 54.840 -0.215 0.000 0.819 5 L CB 1.941 43.743 42.059 -0.427 0.000 1.311 5 L HN 0.643 nan 8.230 nan 0.000 0.423 6 F N 0.469 120.098 119.950 -0.534 0.000 2.576 6 F HA 0.775 5.302 4.527 -0.000 0.000 0.313 6 F C -1.540 173.887 175.800 -0.621 0.000 1.078 6 F CA -1.246 56.486 58.000 -0.446 0.000 0.921 6 F CB 1.167 40.051 39.000 -0.193 0.000 1.232 6 F HN 0.096 nan 8.300 nan 0.000 0.459 7 F N 3.632 123.611 119.950 0.048 0.000 2.426 7 F HA 0.510 5.037 4.527 -0.000 0.000 0.348 7 F C 0.552 176.385 175.800 0.056 0.000 1.124 7 F CA -0.746 57.220 58.000 -0.057 0.000 1.008 7 F CB 1.816 40.837 39.000 0.036 0.000 1.139 7 F HN 0.546 nan 8.300 nan 0.000 0.452 8 L N 1.735 122.968 121.223 0.016 0.000 2.249 8 L HA 0.094 4.434 4.340 -0.000 0.000 0.207 8 L C 0.333 177.373 176.870 0.284 0.000 1.090 8 L CA 0.292 55.146 54.840 0.024 0.000 0.802 8 L CB -0.375 41.275 42.059 -0.680 0.000 0.947 8 L HN 0.703 nan 8.230 nan 0.000 0.453 9 N N -0.036 118.790 118.700 0.210 0.000 2.696 9 N HA -0.208 4.532 4.740 -0.000 0.000 0.256 9 N C -0.776 174.966 175.510 0.386 0.000 1.031 9 N CA -0.115 53.087 53.050 0.253 0.000 0.730 9 N CB -0.711 37.900 38.487 0.206 0.000 0.894 9 N HN 0.038 nan 8.380 nan 0.000 0.544 10 F N 1.193 121.220 119.950 0.127 0.000 2.375 10 F HA 0.442 4.969 4.527 -0.000 0.000 0.333 10 F C 1.046 176.863 175.800 0.028 0.000 1.104 10 F CA -1.017 56.998 58.000 0.024 0.000 1.149 10 F CB 0.821 39.672 39.000 -0.248 0.000 1.190 10 F HN 0.074 nan 8.300 nan 0.000 0.533 11 M N 2.655 122.351 119.600 0.161 0.000 2.530 11 M HA 0.692 5.172 4.480 -0.000 0.000 0.307 11 M C -1.433 174.895 176.300 0.047 0.000 1.161 11 M CA -0.604 54.758 55.300 0.103 0.000 0.903 11 M CB 2.802 35.450 32.600 0.079 0.000 1.711 11 M HN 0.568 nan 8.290 nan 0.000 0.451 12 N N -0.399 118.335 118.700 0.057 0.000 3.316 12 N HA 0.425 5.165 4.740 -0.000 0.000 0.300 12 N C 0.107 175.645 175.510 0.046 0.000 1.567 12 N CA -0.356 52.718 53.050 0.039 0.000 0.821 12 N CB 0.473 38.989 38.487 0.047 0.000 1.748 12 N HN 0.732 nan 8.380 nan 0.000 0.603 13 S N -0.698 115.026 115.700 0.041 0.000 2.420 13 S HA -0.197 4.273 4.470 -0.000 0.000 0.237 13 S C 0.982 175.607 174.600 0.042 0.000 1.023 13 S CA 1.174 59.397 58.200 0.037 0.000 0.991 13 S CB -0.487 62.733 63.200 0.033 0.000 0.792 13 S HN 0.601 nan 8.310 nan 0.000 0.488 14 K N 0.181 120.613 120.400 0.054 0.000 2.334 14 K HA 0.257 4.577 4.320 -0.000 0.000 0.195 14 K C 0.526 177.160 176.600 0.056 0.000 1.045 14 K CA 0.238 56.557 56.287 0.054 0.000 1.004 14 K CB 0.290 32.828 32.500 0.063 0.000 0.837 14 K HN 0.200 nan 8.250 nan 0.000 0.510 15 R N 1.508 122.049 120.500 0.068 0.000 2.435 15 R HA 0.189 4.528 4.340 -0.000 0.000 0.308 15 R C -0.659 175.678 176.300 0.062 0.000 0.975 15 R CA -0.302 55.840 56.100 0.069 0.000 0.867 15 R CB 1.861 32.219 30.300 0.097 0.000 1.171 15 R HN 0.091 nan 8.270 nan 0.000 0.470 16 S N 0.750 116.478 115.700 0.046 0.000 2.645 16 S HA 0.071 4.541 4.470 -0.000 0.000 0.266 16 S C 1.483 176.107 174.600 0.039 0.000 1.258 16 S CA -0.267 57.957 58.200 0.039 0.000 0.990 16 S CB 1.582 64.799 63.200 0.028 0.000 0.967 16 S HN 0.612 nan 8.310 nan 0.000 0.556 17 S N 0.770 116.491 115.700 0.035 0.000 2.383 17 S HA -0.224 4.246 4.470 -0.000 0.000 0.229 17 S C 1.376 175.983 174.600 0.011 0.000 1.030 17 S CA 1.394 59.612 58.200 0.030 0.000 1.002 17 S CB -1.111 62.106 63.200 0.028 0.000 0.829 17 S HN 0.885 nan 8.310 nan 0.000 0.467 18 D N 1.340 121.743 120.400 0.005 0.000 2.144 18 D HA -0.195 4.445 4.640 -0.000 0.000 0.199 18 D C 2.037 178.331 176.300 -0.010 0.000 0.984 18 D CA 1.139 55.134 54.000 -0.009 0.000 0.834 18 D CB -0.476 40.321 40.800 -0.006 0.000 0.955 18 D HN 0.536 nan 8.370 nan 0.000 0.465 19 Q N 0.640 120.443 119.800 0.005 0.000 2.020 19 Q HA -0.096 4.244 4.340 -0.000 0.000 0.198 19 Q C 2.789 178.794 176.000 0.009 0.000 0.974 19 Q CA 1.617 57.425 55.803 0.009 0.000 0.829 19 Q CB -0.141 28.611 28.738 0.022 0.000 0.894 19 Q HN 0.369 nan 8.270 nan 0.000 0.433 20 V N -1.203 118.727 119.914 0.027 0.000 2.490 20 V HA -0.214 3.906 4.120 -0.000 0.000 0.250 20 V C 1.859 177.944 176.094 -0.015 0.000 1.061 20 V CA 1.595 63.915 62.300 0.034 0.000 1.064 20 V CB -0.578 31.295 31.823 0.084 0.000 0.670 20 V HN 0.309 nan 8.190 nan 0.000 0.461 21 I N 0.376 120.925 120.570 -0.035 0.000 2.353 21 I HA -0.131 4.038 4.170 -0.000 0.000 0.248 21 I C 2.777 178.830 176.117 -0.106 0.000 1.119 21 I CA 1.913 63.160 61.300 -0.088 0.000 1.417 21 I CB -0.342 37.602 38.000 -0.092 0.000 1.078 21 I HN 0.450 nan 8.210 nan 0.000 0.421 22 E N 1.339 121.498 120.200 -0.068 0.000 2.072 22 E HA -0.232 4.118 4.350 -0.000 0.000 0.191 22 E C 1.924 178.495 176.600 -0.049 0.000 0.985 22 E CA 1.179 57.547 56.400 -0.054 0.000 0.801 22 E CB 0.112 29.792 29.700 -0.032 0.000 0.750 22 E HN 0.489 nan 8.360 nan 0.000 0.452 23 E N 0.355 120.530 120.200 -0.042 0.000 2.106 23 E HA -0.191 4.158 4.350 -0.000 0.000 0.192 23 E C 2.111 178.668 176.600 -0.072 0.000 0.984 23 E CA 1.168 57.550 56.400 -0.029 0.000 0.806 23 E CB -0.147 29.553 29.700 0.001 0.000 0.750 23 E HN 0.361 nan 8.360 nan 0.000 0.458 24 M N 0.774 120.263 119.600 -0.186 0.000 2.117 24 M HA -0.172 4.307 4.480 -0.000 0.000 0.262 24 M C 1.908 177.972 176.300 -0.394 0.000 1.065 24 M CA 1.514 56.499 55.300 -0.524 0.000 1.114 24 M CB 0.026 32.204 32.600 -0.703 0.000 1.361 24 M HN 0.083 nan 8.290 nan 0.000 0.408 25 L N -0.313 120.799 121.223 -0.185 0.000 2.141 25 L HA -0.197 4.142 4.340 -0.000 0.000 0.209 25 L C 2.190 179.094 176.870 0.058 0.000 1.094 25 L CA 1.083 55.902 54.840 -0.034 0.000 0.763 25 L CB -1.023 41.050 42.059 0.023 0.000 0.908 25 L HN 0.418 nan 8.230 nan 0.000 0.437 26 D N -0.325 120.101 120.400 0.044 0.000 2.123 26 D HA -0.125 4.515 4.640 -0.000 0.000 0.200 26 D C 1.998 178.401 176.300 0.171 0.000 0.976 26 D CA 1.553 55.617 54.000 0.108 0.000 0.831 26 D CB 0.327 41.156 40.800 0.049 0.000 0.974 26 D HN 0.260 nan 8.370 nan 0.000 0.469 27 T N 0.639 115.275 114.554 0.137 0.000 2.777 27 T HA -0.071 4.279 4.350 -0.000 0.000 0.266 27 T C 1.995 176.848 174.700 0.255 0.000 1.040 27 T CA 1.211 63.444 62.100 0.221 0.000 1.141 27 T CB -0.132 68.912 68.868 0.293 0.000 0.868 27 T HN 0.155 nan 8.240 nan 0.000 0.444 28 A N 1.213 124.171 122.820 0.229 0.000 1.902 28 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 28 A C 2.038 179.733 177.584 0.185 0.000 1.181 28 A CA 2.176 54.355 52.037 0.237 0.000 0.623 28 A CB -0.918 18.195 19.000 0.188 0.000 0.818 28 A HN 0.648 nan 8.150 nan 0.000 0.443 29 H N -2.270 116.875 119.070 0.125 0.000 2.387 29 H HA -0.175 4.381 4.556 -0.000 0.000 0.299 29 H C 1.812 177.225 175.328 0.142 0.000 1.090 29 H CA 2.132 58.248 56.048 0.112 0.000 1.332 29 H CB -0.393 29.427 29.762 0.097 0.000 1.386 29 H HN 0.516 nan 8.280 nan 0.000 0.516 30 Y N 0.305 120.525 120.300 -0.134 0.000 2.133 30 Y HA -0.109 4.441 4.550 -0.000 0.000 0.287 30 Y C 2.439 178.277 175.900 -0.103 0.000 1.134 30 Y CA 1.593 59.601 58.100 -0.154 0.000 1.133 30 Y CB -0.693 37.739 38.460 -0.047 0.000 0.987 30 Y HN 0.105 nan 8.280 nan 0.000 0.502 31 V N 0.793 120.608 119.914 -0.166 0.000 2.913 31 V HA -0.220 3.900 4.120 -0.000 0.000 0.260 31 V C 1.771 177.829 176.094 -0.061 0.000 1.098 31 V CA 2.050 64.247 62.300 -0.173 0.000 1.121 31 V CB -0.739 31.004 31.823 -0.133 0.000 0.714 31 V HN 0.374 nan 8.190 nan 0.000 0.487 32 D N -0.345 120.015 120.400 -0.067 0.000 2.310 32 D HA -0.136 4.504 4.640 -0.000 0.000 0.212 32 D C 2.142 178.408 176.300 -0.057 0.000 0.965 32 D CA 0.709 54.696 54.000 -0.023 0.000 0.879 32 D CB 0.170 40.964 40.800 -0.010 0.000 0.921 32 D HN 0.395 nan 8.370 nan 0.000 0.510 33 Q N -0.422 119.296 119.800 -0.137 0.000 2.354 33 Q HA 0.139 4.479 4.340 -0.000 0.000 0.203 33 Q C 1.093 177.030 176.000 -0.106 0.000 0.933 33 Q CA 0.193 55.921 55.803 -0.126 0.000 0.901 33 Q CB 0.437 29.072 28.738 -0.172 0.000 1.007 33 Q HN 0.370 nan 8.270 nan 0.000 0.495 34 L N 0.454 121.617 121.223 -0.099 0.000 2.744 34 L HA 0.200 4.540 4.340 -0.000 0.000 0.218 34 L C 1.402 178.253 176.870 -0.032 0.000 1.190 34 L CA -0.675 54.129 54.840 -0.061 0.000 0.869 34 L CB 0.092 42.161 42.059 0.016 0.000 1.652 34 L HN -0.205 nan 8.230 nan 0.000 0.519 35 K N 0.102 120.417 120.400 -0.142 0.000 2.487 35 K HA 0.171 4.491 4.320 -0.000 0.000 0.192 35 K C -0.090 176.404 176.600 -0.177 0.000 1.027 35 K CA 0.145 56.321 56.287 -0.185 0.000 1.054 35 K CB -0.292 32.051 32.500 -0.262 0.000 0.824 35 K HN 0.179 nan 8.250 nan 0.000 0.510 36 F N 1.288 121.237 119.950 -0.002 0.000 2.578 36 F HA -0.070 4.456 4.527 -0.000 0.000 0.376 36 F C 1.751 177.586 175.800 0.059 0.000 1.085 36 F CA 0.045 58.077 58.000 0.053 0.000 1.260 36 F CB 0.462 39.492 39.000 0.049 0.000 1.095 36 F HN 0.053 nan 8.300 nan 0.000 0.573 37 D N 0.754 121.304 120.400 0.249 0.000 2.120 37 D HA -0.033 4.607 4.640 -0.000 0.000 0.202 37 D C 0.136 176.527 176.300 0.151 0.000 0.972 37 D CA 1.214 55.308 54.000 0.157 0.000 0.837 37 D CB 0.379 41.248 40.800 0.115 0.000 0.989 37 D HN 0.492 nan 8.370 nan 0.000 0.469 38 T N -0.186 114.470 114.554 0.170 0.000 2.900 38 T HA 0.539 4.889 4.350 -0.000 0.000 0.295 38 T C -0.870 173.922 174.700 0.154 0.000 1.044 38 T CA -0.708 61.480 62.100 0.147 0.000 0.995 38 T CB 1.870 70.799 68.868 0.103 0.000 1.072 38 T HN -0.050 nan 8.240 nan 0.000 0.473 39 L N 2.150 123.479 121.223 0.176 0.000 2.349 39 L HA 0.821 5.161 4.340 -0.000 0.000 0.278 39 L C -0.220 176.799 176.870 0.247 0.000 0.996 39 L CA -0.971 53.985 54.840 0.193 0.000 0.825 39 L CB 1.567 43.797 42.059 0.285 0.000 1.243 39 L HN 0.759 nan 8.230 nan 0.000 0.412 40 A N 3.472 126.432 122.820 0.233 0.000 2.365 40 A HA 0.850 5.170 4.320 -0.000 0.000 0.318 40 A C -0.912 176.906 177.584 0.389 0.000 1.091 40 A CA -0.526 51.695 52.037 0.307 0.000 0.763 40 A CB 1.964 21.129 19.000 0.274 0.000 1.248 40 A HN 0.369 nan 8.150 nan 0.000 0.442 41 V N 2.186 122.332 119.914 0.387 0.000 2.459 41 V HA 0.321 4.441 4.120 -0.000 0.000 0.295 41 V C -0.682 175.646 176.094 0.389 0.000 1.029 41 V CA -0.458 62.082 62.300 0.400 0.000 0.874 41 V CB 1.232 33.237 31.823 0.304 0.000 0.985 41 V HN 0.826 nan 8.190 nan 0.000 0.438 42 Y N 3.702 124.166 120.300 0.273 0.000 2.310 42 Y HA 0.496 5.045 4.550 -0.000 0.000 0.326 42 Y C 0.217 176.226 175.900 0.183 0.000 1.151 42 Y CA -0.565 57.681 58.100 0.243 0.000 1.195 42 Y CB 1.149 39.792 38.460 0.305 0.000 1.210 42 Y HN 0.751 nan 8.280 nan 0.000 0.483 43 E N 4.713 124.663 120.200 -0.417 0.000 2.166 43 E HA 0.320 4.670 4.350 -0.000 0.000 0.275 43 E C -1.640 174.547 176.600 -0.689 0.000 0.941 43 E CA -0.643 55.506 56.400 -0.418 0.000 0.784 43 E CB 0.832 30.449 29.700 -0.138 0.000 1.115 43 E HN 0.788 nan 8.360 nan 0.000 0.399 44 N N 2.021 120.401 118.700 -0.535 0.000 2.484 44 N HA 0.293 5.033 4.740 -0.000 0.000 0.269 44 N C -1.978 173.201 175.510 -0.552 0.000 1.237 44 N CA -0.491 52.322 53.050 -0.395 0.000 0.838 44 N CB 1.309 39.706 38.487 -0.151 0.000 1.593 44 N HN 0.425 nan 8.380 nan 0.000 0.485 45 H N 2.087 120.952 119.070 -0.340 0.000 2.717 45 H HA 0.353 4.909 4.556 -0.000 0.000 0.366 45 H C -0.268 174.670 175.328 -0.650 0.000 1.132 45 H CA -0.277 55.333 56.048 -0.730 0.000 1.180 45 H CB 0.887 29.828 29.762 -1.369 0.000 1.678 45 H HN 0.656 nan 8.280 nan 0.000 0.537 46 F N -0.703 119.289 119.950 0.070 0.000 3.021 46 F HA -0.293 4.234 4.527 -0.000 0.000 0.294 46 F C 0.736 176.531 175.800 -0.008 0.000 0.761 46 F CA 0.853 58.851 58.000 -0.004 0.000 1.102 46 F CB -2.671 36.276 39.000 -0.088 0.000 1.380 46 F HN 0.424 nan 8.300 nan 0.000 0.387 47 S N -1.964 113.797 115.700 0.102 0.000 2.685 47 S HA 0.687 5.157 4.470 -0.000 0.000 0.282 47 S C 0.591 175.200 174.600 0.014 0.000 1.159 47 S CA -0.576 57.655 58.200 0.052 0.000 0.833 47 S CB 1.799 65.016 63.200 0.028 0.000 1.151 47 S HN -0.083 nan 8.310 nan 0.000 0.485 48 N N 1.313 120.001 118.700 -0.019 0.000 2.459 48 N HA 0.038 4.777 4.740 -0.000 0.000 0.181 48 N C -0.311 175.118 175.510 -0.135 0.000 1.046 48 N CA 0.515 53.538 53.050 -0.045 0.000 0.904 48 N CB -0.583 37.873 38.487 -0.051 0.000 0.964 48 N HN 0.531 nan 8.380 nan 0.000 0.444 49 N N 1.180 119.750 118.700 -0.217 0.000 3.245 49 N HA 0.301 5.041 4.740 -0.000 0.000 0.296 49 N C 0.060 175.528 175.510 -0.070 0.000 1.254 49 N CA 0.210 52.927 53.050 -0.554 0.000 1.190 49 N CB 0.093 38.306 38.487 -0.455 0.000 1.460 49 N HN 0.173 nan 8.380 nan 0.000 0.538 50 G N -1.011 107.915 108.800 0.211 0.000 3.306 50 G HA2 -0.151 3.808 3.960 -0.000 0.000 0.672 50 G HA3 -0.151 3.808 3.960 -0.000 0.000 0.672 50 G C 0.201 175.196 174.900 0.158 0.000 1.212 50 G CA -0.847 44.505 45.100 0.419 0.000 1.150 50 G HN 0.162 nan 8.290 nan 0.000 0.509 51 V N 2.045 122.052 119.914 0.154 0.000 3.406 51 V HA 0.078 4.198 4.120 -0.000 0.000 0.263 51 V C 1.406 177.504 176.094 0.007 0.000 1.172 51 V CA 1.044 63.384 62.300 0.065 0.000 1.140 51 V CB 0.628 32.499 31.823 0.079 0.000 0.784 51 V HN 0.681 nan 8.190 nan 0.000 0.467 52 V N 1.167 121.082 119.914 0.001 0.000 2.334 52 V HA 0.429 4.549 4.120 -0.000 0.000 0.267 52 V C 1.382 177.371 176.094 -0.176 0.000 1.040 52 V CA 0.631 62.904 62.300 -0.045 0.000 0.866 52 V CB 0.620 32.455 31.823 0.020 0.000 1.019 52 V HN 0.337 nan 8.190 nan 0.000 0.468 53 G N 3.516 112.193 108.800 -0.205 0.000 2.796 53 G HA2 0.324 4.284 3.960 -0.000 0.000 0.210 53 G HA3 0.324 4.284 3.960 -0.000 0.000 0.210 53 G C 0.618 175.461 174.900 -0.096 0.000 1.146 53 G CA 0.684 45.532 45.100 -0.419 0.000 0.779 53 G HN 0.826 nan 8.290 nan 0.000 0.535 54 A N 1.276 124.084 122.820 -0.019 0.000 2.978 54 A HA 0.641 4.961 4.320 -0.000 0.000 0.341 54 A C -1.046 176.514 177.584 -0.040 0.000 1.105 54 A CA -1.081 50.963 52.037 0.011 0.000 0.819 54 A CB 1.179 20.207 19.000 0.046 0.000 1.080 54 A HN 0.055 nan 8.150 nan 0.000 0.476 55 P HA -0.191 nan 4.420 nan 0.000 0.218 55 P C 1.443 178.729 177.300 -0.025 0.000 1.148 55 P CA 0.897 63.989 63.100 -0.013 0.000 0.822 55 P CB 0.202 31.916 31.700 0.023 0.000 0.784 56 L N -0.806 120.329 121.223 -0.148 0.000 2.093 56 L HA -0.089 4.251 4.340 -0.000 0.000 0.208 56 L C 2.539 179.342 176.870 -0.112 0.000 1.085 56 L CA 1.744 56.497 54.840 -0.146 0.000 0.755 56 L CB -1.515 40.403 42.059 -0.235 0.000 0.904 56 L HN 0.039 nan 8.230 nan 0.000 0.435 57 T N -0.457 114.055 114.554 -0.071 0.000 2.857 57 T HA -0.090 4.259 4.350 -0.000 0.000 0.266 57 T C 1.982 176.693 174.700 0.019 0.000 1.048 57 T CA 0.882 62.966 62.100 -0.027 0.000 1.139 57 T CB 0.037 68.898 68.868 -0.011 0.000 0.874 57 T HN 0.065 nan 8.240 nan 0.000 0.455 58 V N 1.503 121.429 119.914 0.021 0.000 2.667 58 V HA -0.020 4.100 4.120 -0.000 0.000 0.252 58 V C 2.748 178.913 176.094 0.118 0.000 1.065 58 V CA 1.346 63.678 62.300 0.054 0.000 1.083 58 V CB -0.956 30.888 31.823 0.035 0.000 0.692 58 V HN 0.477 nan 8.190 nan 0.000 0.468 59 A N 0.656 123.532 122.820 0.094 0.000 2.014 59 A HA 0.043 4.363 4.320 -0.000 0.000 0.218 59 A C 2.372 179.997 177.584 0.067 0.000 1.163 59 A CA 1.515 53.629 52.037 0.128 0.000 0.652 59 A CB -0.882 18.212 19.000 0.156 0.000 0.808 59 A HN 0.493 nan 8.150 nan 0.000 0.449 60 G N -1.074 107.730 108.800 0.006 0.000 2.404 60 G HA2 -0.204 3.755 3.960 -0.000 0.000 0.215 60 G HA3 -0.204 3.755 3.960 -0.000 0.000 0.215 60 G C 1.449 176.382 174.900 0.056 0.000 1.174 60 G CA 1.090 46.180 45.100 -0.017 0.000 0.780 60 G HN 0.458 nan 8.290 nan 0.000 0.537 61 F N 1.164 121.099 119.950 -0.025 0.000 2.075 61 F HA 0.003 4.530 4.527 -0.000 0.000 0.297 61 F C 2.535 178.338 175.800 0.006 0.000 1.113 61 F CA 1.284 59.276 58.000 -0.013 0.000 1.218 61 F CB -0.171 38.821 39.000 -0.014 0.000 0.984 61 F HN 0.023 nan 8.300 nan 0.000 0.472 62 L N -0.313 121.062 121.223 0.254 0.000 2.079 62 L HA -0.260 4.080 4.340 -0.000 0.000 0.210 62 L C 2.448 179.360 176.870 0.070 0.000 1.081 62 L CA 1.140 56.084 54.840 0.173 0.000 0.752 62 L CB -0.753 41.431 42.059 0.208 0.000 0.896 62 L HN 0.258 nan 8.230 nan 0.000 0.433 63 L N -0.556 120.701 121.223 0.058 0.000 2.027 63 L HA -0.119 4.221 4.340 -0.000 0.000 0.206 63 L C 2.524 179.373 176.870 -0.035 0.000 1.074 63 L CA 1.424 56.282 54.840 0.031 0.000 0.745 63 L CB -0.891 41.187 42.059 0.033 0.000 0.898 63 L HN 0.297 nan 8.230 nan 0.000 0.433 64 G N -1.213 107.527 108.800 -0.100 0.000 2.598 64 G HA2 -0.205 3.754 3.960 -0.000 0.000 0.215 64 G HA3 -0.205 3.754 3.960 -0.000 0.000 0.215 64 G C 1.505 176.298 174.900 -0.178 0.000 1.131 64 G CA 0.220 45.232 45.100 -0.146 0.000 0.785 64 G HN 0.260 nan 8.290 nan 0.000 0.539 65 M N 1.023 120.511 119.600 -0.186 0.000 2.516 65 M HA 0.142 4.622 4.480 -0.000 0.000 0.259 65 M C 0.906 177.197 176.300 -0.014 0.000 1.146 65 M CA 0.720 55.928 55.300 -0.154 0.000 1.122 65 M CB 0.453 32.930 32.600 -0.205 0.000 1.341 65 M HN 0.205 nan 8.290 nan 0.000 0.478 66 T N -2.150 112.413 114.554 0.016 0.000 2.949 66 T HA 0.430 4.780 4.350 -0.000 0.000 0.287 66 T C 0.297 175.018 174.700 0.035 0.000 1.034 66 T CA -0.835 61.299 62.100 0.056 0.000 1.018 66 T CB 2.271 71.188 68.868 0.083 0.000 1.135 66 T HN 0.147 nan 8.240 nan 0.000 0.532 67 K N -0.497 119.927 120.400 0.039 0.000 2.474 67 K HA 0.253 4.573 4.320 -0.000 0.000 0.202 67 K C 1.317 177.937 176.600 0.033 0.000 1.248 67 K CA -0.174 56.129 56.287 0.027 0.000 0.946 67 K CB 0.384 32.896 32.500 0.021 0.000 1.102 67 K HN 0.396 nan 8.250 nan 0.000 0.541 68 N N 0.938 119.664 118.700 0.042 0.000 2.646 68 N HA 0.091 4.831 4.740 -0.000 0.000 0.214 68 N C 0.461 176.012 175.510 0.069 0.000 1.042 68 N CA 0.233 53.312 53.050 0.048 0.000 0.925 68 N CB -0.108 38.402 38.487 0.038 0.000 1.383 68 N HN 0.006 nan 8.380 nan 0.000 0.439 69 A N 1.986 124.858 122.820 0.086 0.000 2.507 69 A HA 0.114 4.434 4.320 -0.000 0.000 0.235 69 A C 0.372 178.028 177.584 0.120 0.000 1.070 69 A CA 0.273 52.378 52.037 0.114 0.000 0.768 69 A CB 0.183 19.265 19.000 0.137 0.000 1.011 69 A HN 0.123 nan 8.150 nan 0.000 0.502 70 K N 0.376 120.853 120.400 0.130 0.000 2.118 70 K HA 0.552 4.871 4.320 -0.000 0.000 0.267 70 K C -1.063 175.645 176.600 0.180 0.000 0.991 70 K CA -0.495 55.877 56.287 0.140 0.000 0.916 70 K CB 1.615 34.187 32.500 0.120 0.000 1.041 70 K HN 0.400 nan 8.250 nan 0.000 0.455 71 V N 1.329 121.379 119.914 0.226 0.000 2.604 71 V HA 0.648 4.768 4.120 -0.000 0.000 0.305 71 V C -0.634 175.664 176.094 0.340 0.000 1.043 71 V CA -0.822 61.649 62.300 0.284 0.000 0.888 71 V CB 1.540 33.540 31.823 0.294 0.000 0.995 71 V HN 0.945 nan 8.190 nan 0.000 0.429 72 A N 2.858 125.871 122.820 0.322 0.000 2.498 72 A HA 0.888 5.208 4.320 -0.000 0.000 0.298 72 A C -0.194 177.598 177.584 0.347 0.000 1.075 72 A CA -0.507 51.703 52.037 0.289 0.000 0.714 72 A CB 1.953 21.133 19.000 0.301 0.000 1.299 72 A HN 1.053 nan 8.150 nan 0.000 0.407 73 S N 0.620 116.517 115.700 0.329 0.000 2.537 73 S HA 0.424 4.894 4.470 -0.000 0.000 0.275 73 S C 0.528 175.229 174.600 0.169 0.000 1.272 73 S CA -0.419 57.947 58.200 0.276 0.000 1.050 73 S CB 1.157 64.536 63.200 0.299 0.000 0.961 73 S HN 1.108 nan 8.310 nan 0.000 0.496 74 L N 1.947 123.300 121.223 0.217 0.000 2.249 74 L HA 0.268 4.608 4.340 -0.000 0.000 0.207 74 L C 0.708 177.649 176.870 0.117 0.000 1.090 74 L CA 1.126 56.096 54.840 0.218 0.000 0.802 74 L CB -0.230 41.982 42.059 0.255 0.000 0.947 74 L HN 0.985 nan 8.230 nan 0.000 0.453 75 N N -1.778 116.997 118.700 0.126 0.000 2.581 75 N HA -0.022 4.718 4.740 -0.000 0.000 0.274 75 N C -0.654 174.929 175.510 0.122 0.000 1.629 75 N CA -0.486 52.613 53.050 0.082 0.000 0.884 75 N CB -1.050 37.527 38.487 0.150 0.000 1.423 75 N HN 0.118 nan 8.380 nan 0.000 0.507 76 H N 0.942 120.019 119.070 0.011 0.000 3.107 76 H HA 0.129 4.685 4.556 -0.000 0.000 0.301 76 H C -0.364 175.017 175.328 0.088 0.000 0.981 76 H CA 0.260 56.346 56.048 0.062 0.000 1.443 76 H CB 0.623 30.465 29.762 0.134 0.000 1.479 76 H HN 0.060 nan 8.280 nan 0.000 0.564 77 V N 9.238 129.130 119.914 -0.036 0.000 2.352 77 V HA -0.015 4.105 4.120 -0.000 0.000 0.253 77 V C 1.893 177.873 176.094 -0.190 0.000 1.083 77 V CA 0.271 62.534 62.300 -0.062 0.000 0.993 77 V CB -0.680 31.146 31.823 0.005 0.000 1.111 77 V HN 0.841 nan 8.190 nan 0.000 0.490 78 I N 1.546 122.044 120.570 -0.119 0.000 2.761 78 I HA -0.053 4.116 4.170 -0.000 0.000 0.261 78 I C 1.898 177.995 176.117 -0.034 0.000 1.198 78 I CA 1.173 62.406 61.300 -0.112 0.000 1.482 78 I CB -0.518 37.431 38.000 -0.087 0.000 1.100 78 I HN 0.493 nan 8.210 nan 0.000 0.445 79 T N 0.957 115.513 114.554 0.004 0.000 2.881 79 T HA -0.117 4.233 4.350 -0.000 0.000 0.270 79 T C 1.712 176.371 174.700 -0.068 0.000 1.068 79 T CA 1.978 64.067 62.100 -0.019 0.000 1.131 79 T CB -0.632 68.234 68.868 -0.004 0.000 0.871 79 T HN 0.677 nan 8.240 nan 0.000 0.479 80 T N -0.637 113.829 114.554 -0.146 0.000 3.163 80 T HA 0.169 4.518 4.350 -0.000 0.000 0.252 80 T C 0.302 174.664 174.700 -0.564 0.000 1.056 80 T CA -0.337 61.538 62.100 -0.375 0.000 0.947 80 T CB -0.055 68.378 68.868 -0.725 0.000 1.016 80 T HN 0.397 nan 8.240 nan 0.000 0.554 81 H N -0.192 118.789 119.070 -0.148 0.000 2.907 81 H HA 0.338 4.894 4.556 -0.000 0.000 0.361 81 H C -1.027 174.317 175.328 0.026 0.000 1.194 81 H CA -0.784 55.234 56.048 -0.050 0.000 1.152 81 H CB 1.454 31.186 29.762 -0.051 0.000 1.867 81 H HN 0.156 nan 8.280 nan 0.000 0.561 82 H N 2.521 121.666 119.070 0.124 0.000 2.668 82 H HA 0.096 4.652 4.556 -0.000 0.000 0.303 82 H C -1.904 173.384 175.328 -0.066 0.000 1.074 82 H CA -1.980 54.089 56.048 0.035 0.000 1.406 82 H CB 1.428 31.224 29.762 0.057 0.000 1.442 82 H HN 0.294 nan 8.280 nan 0.000 0.482 83 P HA -0.253 nan 4.420 nan 0.000 0.219 83 P C 1.659 178.935 177.300 -0.040 0.000 1.158 83 P CA 1.252 64.234 63.100 -0.197 0.000 0.895 83 P CB 0.340 31.777 31.700 -0.439 0.000 0.792 84 V N -0.564 119.448 119.914 0.164 0.000 2.407 84 V HA -0.228 3.892 4.120 -0.000 0.000 0.248 84 V C 2.453 178.546 176.094 -0.000 0.000 1.055 84 V CA 1.759 64.099 62.300 0.067 0.000 1.049 84 V CB -0.950 30.883 31.823 0.017 0.000 0.662 84 V HN 0.117 nan 8.190 nan 0.000 0.455 85 R N -0.450 120.071 120.500 0.035 0.000 2.093 85 R HA -0.040 4.300 4.340 -0.000 0.000 0.224 85 R C 2.265 178.574 176.300 0.015 0.000 1.101 85 R CA 1.071 57.177 56.100 0.011 0.000 0.979 85 R CB -0.459 29.865 30.300 0.041 0.000 0.877 85 R HN 0.416 nan 8.270 nan 0.000 0.441 86 V N 1.303 121.232 119.914 0.025 0.000 2.407 86 V HA -0.243 3.877 4.120 -0.000 0.000 0.248 86 V C 2.469 178.519 176.094 -0.073 0.000 1.055 86 V CA 2.031 64.340 62.300 0.015 0.000 1.049 86 V CB -0.668 31.175 31.823 0.034 0.000 0.662 86 V HN 0.370 nan 8.190 nan 0.000 0.455 87 A N -0.666 122.091 122.820 -0.106 0.000 1.897 87 A HA -0.194 4.126 4.320 -0.000 0.000 0.215 87 A C 2.200 179.816 177.584 0.053 0.000 1.181 87 A CA 1.579 53.577 52.037 -0.066 0.000 0.620 87 A CB -0.428 18.486 19.000 -0.143 0.000 0.821 87 A HN 0.577 nan 8.150 nan 0.000 0.443 88 E N -0.184 120.017 120.200 0.002 0.000 2.058 88 E HA -0.227 4.123 4.350 -0.000 0.000 0.194 88 E C 2.050 178.639 176.600 -0.018 0.000 0.997 88 E CA 1.593 57.991 56.400 -0.005 0.000 0.801 88 E CB -0.163 29.519 29.700 -0.029 0.000 0.746 88 E HN 0.737 nan 8.360 nan 0.000 0.450 89 E N 0.276 120.455 120.200 -0.035 0.000 2.047 89 E HA -0.167 4.183 4.350 -0.000 0.000 0.191 89 E C 2.090 178.617 176.600 -0.122 0.000 0.987 89 E CA 0.865 57.218 56.400 -0.078 0.000 0.799 89 E CB -0.126 29.526 29.700 -0.080 0.000 0.752 89 E HN 0.209 nan 8.360 nan 0.000 0.449 90 A N 0.780 123.557 122.820 -0.073 0.000 1.933 90 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 90 A C 2.364 179.940 177.584 -0.012 0.000 1.175 90 A CA 1.154 53.175 52.037 -0.028 0.000 0.628 90 A CB -0.744 18.269 19.000 0.023 0.000 0.814 90 A HN 0.358 nan 8.150 nan 0.000 0.444 91 C N -1.234 118.079 119.300 0.023 0.000 2.446 91 C HA 0.056 4.516 4.460 -0.000 0.000 0.279 91 C C 2.422 177.402 174.990 -0.017 0.000 1.366 91 C CA 0.616 59.634 59.018 -0.001 0.000 1.763 91 C CB -1.163 26.615 27.740 0.062 0.000 1.929 91 C HN 0.560 nan 8.230 nan 0.000 0.509 92 L N 0.506 121.698 121.223 -0.052 0.000 2.072 92 L HA 0.017 4.357 4.340 -0.000 0.000 0.205 92 L C 2.312 179.114 176.870 -0.113 0.000 1.079 92 L CA 1.693 56.490 54.840 -0.072 0.000 0.752 92 L CB -1.110 40.900 42.059 -0.081 0.000 0.906 92 L HN 0.301 nan 8.230 nan 0.000 0.436 93 L N -0.842 120.262 121.223 -0.198 0.000 2.083 93 L HA -0.220 4.119 4.340 -0.000 0.000 0.209 93 L C 2.214 179.019 176.870 -0.109 0.000 1.083 93 L CA 1.400 56.074 54.840 -0.277 0.000 0.752 93 L CB -0.518 41.085 42.059 -0.760 0.000 0.899 93 L HN 0.282 nan 8.230 nan 0.000 0.433 94 D N -0.691 119.704 120.400 -0.008 0.000 2.097 94 D HA -0.194 4.446 4.640 -0.000 0.000 0.195 94 D C 2.276 178.562 176.300 -0.024 0.000 0.989 94 D CA 1.212 55.260 54.000 0.080 0.000 0.827 94 D CB 0.178 41.032 40.800 0.090 0.000 0.966 94 D HN 0.165 nan 8.370 nan 0.000 0.456 95 Q N -0.397 119.386 119.800 -0.029 0.000 1.990 95 Q HA -0.085 4.255 4.340 -0.000 0.000 0.200 95 Q C 2.525 178.396 176.000 -0.214 0.000 0.980 95 Q CA 0.993 56.742 55.803 -0.089 0.000 0.832 95 Q CB -0.409 28.332 28.738 0.004 0.000 0.897 95 Q HN 0.447 nan 8.270 nan 0.000 0.427 96 M N 0.717 120.233 119.600 -0.140 0.000 2.108 96 M HA -0.155 4.325 4.480 -0.000 0.000 0.261 96 M C 2.265 178.466 176.300 -0.166 0.000 1.066 96 M CA 1.870 57.087 55.300 -0.137 0.000 1.107 96 M CB -0.371 32.166 32.600 -0.104 0.000 1.356 96 M HN 0.152 nan 8.290 nan 0.000 0.406 97 S N -0.744 114.862 115.700 -0.156 0.000 2.558 97 S HA 0.013 4.483 4.470 -0.000 0.000 0.217 97 S C 0.420 174.892 174.600 -0.213 0.000 0.975 97 S CA 0.117 58.241 58.200 -0.128 0.000 0.912 97 S CB -0.286 62.896 63.200 -0.029 0.000 0.776 97 S HN 0.545 nan 8.310 nan 0.000 0.526 98 E N 0.155 120.080 120.200 -0.459 0.000 2.340 98 E HA -0.150 4.200 4.350 -0.000 0.000 0.240 98 E C 0.579 176.977 176.600 -0.336 0.000 1.154 98 E CA 0.325 56.214 56.400 -0.852 0.000 0.717 98 E CB -1.885 27.456 29.700 -0.598 0.000 1.250 98 E HN 1.041 nan 8.360 nan 0.000 0.386 99 G N -0.086 108.662 108.800 -0.088 0.000 2.132 99 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.234 99 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.234 99 G C 0.478 175.449 174.900 0.118 0.000 0.989 99 G CA 0.345 45.536 45.100 0.152 0.000 0.676 99 G HN 0.364 nan 8.290 nan 0.000 0.522 100 R N -1.114 119.448 120.500 0.103 0.000 2.362 100 R HA 0.347 4.687 4.340 -0.000 0.000 0.227 100 R C 0.384 176.807 176.300 0.206 0.000 0.905 100 R CA -0.257 55.920 56.100 0.127 0.000 1.067 100 R CB 0.444 30.802 30.300 0.096 0.000 1.078 100 R HN 0.345 nan 8.270 nan 0.000 0.516 101 F N 1.310 121.302 119.950 0.069 0.000 2.421 101 F HA 0.589 5.116 4.527 -0.000 0.000 0.337 101 F C -0.611 175.279 175.800 0.149 0.000 1.105 101 F CA -1.629 56.431 58.000 0.101 0.000 1.049 101 F CB 1.010 40.048 39.000 0.063 0.000 1.139 101 F HN -0.139 nan 8.300 nan 0.000 0.479 102 A N 5.932 128.327 122.820 -0.708 0.000 2.331 102 A HA 0.569 4.889 4.320 -0.000 0.000 0.320 102 A C -1.762 175.385 177.584 -0.727 0.000 1.138 102 A CA -0.500 51.268 52.037 -0.449 0.000 0.790 102 A CB 0.399 19.447 19.000 0.080 0.000 1.206 102 A HN 0.677 nan 8.150 nan 0.000 0.470 103 F N 3.249 122.853 119.950 -0.576 0.000 2.351 103 F HA 0.525 5.052 4.527 -0.000 0.000 0.362 103 F C 0.775 176.306 175.800 -0.448 0.000 1.131 103 F CA -1.150 56.646 58.000 -0.340 0.000 1.187 103 F CB 0.420 39.463 39.000 0.072 0.000 1.434 103 F HN 0.559 nan 8.300 nan 0.000 0.553 104 G N 6.283 114.517 108.800 -0.944 0.000 2.325 104 G HA2 0.449 4.409 3.960 -0.000 0.000 0.298 104 G HA3 0.449 4.409 3.960 -0.000 0.000 0.298 104 G C -1.136 173.323 174.900 -0.735 0.000 1.134 104 G CA -0.365 43.852 45.100 -1.470 0.000 0.876 104 G HN 0.578 nan 8.290 nan 0.000 0.452 105 F N 0.880 120.388 119.950 -0.736 0.000 2.654 105 F HA 0.902 5.429 4.527 -0.000 0.000 0.334 105 F C -0.139 175.555 175.800 -0.178 0.000 1.078 105 F CA -1.567 56.150 58.000 -0.473 0.000 0.986 105 F CB 1.998 40.614 39.000 -0.639 0.000 1.362 105 F HN 0.582 nan 8.300 nan 0.000 0.498 106 S N -0.198 115.602 115.700 0.168 0.000 2.615 106 S HA 0.381 4.851 4.470 -0.000 0.000 0.269 106 S C -1.978 172.665 174.600 0.071 0.000 1.161 106 S CA -0.674 57.555 58.200 0.048 0.000 0.817 106 S CB 1.562 64.746 63.200 -0.026 0.000 1.131 106 S HN 0.937 nan 8.310 nan 0.000 0.467 107 D N 0.354 120.616 120.400 -0.231 0.000 2.423 107 D HA 0.325 4.965 4.640 -0.000 0.000 0.255 107 D C -0.389 175.805 176.300 -0.175 0.000 1.174 107 D CA -0.442 53.303 54.000 -0.425 0.000 1.008 107 D CB 1.425 41.768 40.800 -0.762 0.000 1.101 107 D HN 0.569 nan 8.370 nan 0.000 0.516 108 C N 1.815 121.033 119.300 -0.136 0.000 2.464 108 C HA 0.515 4.975 4.460 -0.000 0.000 0.370 108 C C 1.560 176.518 174.990 -0.054 0.000 1.267 108 C CA 0.448 59.430 59.018 -0.061 0.000 1.781 108 C CB -0.979 26.744 27.740 -0.028 0.000 2.431 108 C HN 0.713 nan 8.230 nan 0.000 0.556 109 E N 4.257 124.441 120.200 -0.027 0.000 2.076 109 E HA -0.023 4.327 4.350 -0.000 0.000 0.190 109 E C 0.693 177.280 176.600 -0.022 0.000 0.979 109 E CA 1.027 57.414 56.400 -0.022 0.000 0.807 109 E CB 0.010 29.719 29.700 0.015 0.000 0.761 109 E HN 0.863 nan 8.360 nan 0.000 0.454 110 K N -0.419 119.982 120.400 0.002 0.000 2.185 110 K HA 0.604 4.924 4.320 -0.000 0.000 0.269 110 K C 1.196 177.814 176.600 0.030 0.000 0.987 110 K CA 0.391 56.682 56.287 0.006 0.000 0.865 110 K CB 1.827 34.341 32.500 0.022 0.000 1.090 110 K HN 0.216 nan 8.250 nan 0.000 0.450 111 S N 1.987 117.701 115.700 0.024 0.000 2.461 111 S HA -0.029 4.440 4.470 -0.000 0.000 0.228 111 S C 1.858 176.506 174.600 0.079 0.000 1.005 111 S CA 1.125 59.351 58.200 0.043 0.000 0.942 111 S CB -0.197 63.018 63.200 0.025 0.000 0.776 111 S HN 0.648 nan 8.310 nan 0.000 0.514 112 A N 0.913 123.783 122.820 0.083 0.000 2.121 112 A HA 0.035 4.354 4.320 -0.000 0.000 0.218 112 A C 1.587 179.286 177.584 0.192 0.000 1.154 112 A CA 1.548 53.656 52.037 0.119 0.000 0.679 112 A CB -0.210 18.847 19.000 0.094 0.000 0.795 112 A HN 0.411 nan 8.150 nan 0.000 0.458 113 D N -1.340 119.176 120.400 0.194 0.000 2.301 113 D HA 0.025 4.665 4.640 -0.000 0.000 0.206 113 D C 1.913 178.463 176.300 0.417 0.000 0.979 113 D CA 0.520 54.705 54.000 0.308 0.000 0.874 113 D CB -0.087 40.853 40.800 0.234 0.000 0.968 113 D HN 0.211 nan 8.370 nan 0.000 0.510 114 M N 0.266 120.012 119.600 0.244 0.000 2.160 114 M HA -0.017 4.463 4.480 -0.000 0.000 0.264 114 M C 2.389 178.799 176.300 0.183 0.000 1.073 114 M CA 1.005 56.421 55.300 0.192 0.000 1.142 114 M CB -0.823 31.837 32.600 0.101 0.000 1.358 114 M HN 0.020 nan 8.290 nan 0.000 0.422 115 R N -0.882 119.709 120.500 0.152 0.000 2.339 115 R HA -0.055 4.285 4.340 -0.000 0.000 0.199 115 R C 1.534 177.896 176.300 0.102 0.000 1.018 115 R CA 0.725 56.886 56.100 0.102 0.000 1.036 115 R CB -1.699 28.646 30.300 0.075 0.000 0.899 115 R HN 0.452 nan 8.270 nan 0.000 0.473 116 F N -1.233 118.721 119.950 0.007 0.000 2.390 116 F HA 0.295 4.822 4.527 -0.000 0.000 0.281 116 F C 1.049 176.754 175.800 -0.159 0.000 1.016 116 F CA 0.104 58.033 58.000 -0.119 0.000 1.286 116 F CB 0.492 39.385 39.000 -0.179 0.000 1.134 116 F HN 0.094 nan 8.300 nan 0.000 0.597 117 F N 2.078 122.177 119.950 0.248 0.000 2.754 117 F HA 0.176 4.703 4.527 -0.000 0.000 0.303 117 F C 1.389 177.198 175.800 0.014 0.000 1.196 117 F CA 0.747 58.813 58.000 0.111 0.000 1.416 117 F CB -1.844 37.215 39.000 0.098 0.000 1.092 117 F HN 0.243 nan 8.300 nan 0.000 0.541 118 N N 1.302 120.065 118.700 0.105 0.000 2.689 118 N HA -0.241 4.499 4.740 -0.000 0.000 0.263 118 N C 0.005 175.557 175.510 0.070 0.000 0.987 118 N CA 0.638 53.718 53.050 0.051 0.000 0.782 118 N CB -1.799 36.684 38.487 -0.008 0.000 0.903 118 N HN 0.165 nan 8.380 nan 0.000 0.547 119 R N -0.566 119.985 120.500 0.085 0.000 2.514 119 R HA 0.507 4.847 4.340 -0.000 0.000 0.301 119 R C -2.684 173.646 176.300 0.049 0.000 0.962 119 R CA -1.970 54.163 56.100 0.056 0.000 0.882 119 R CB 1.217 31.541 30.300 0.041 0.000 1.143 119 R HN 0.291 nan 8.270 nan 0.000 0.452 120 P HA 0.064 nan 4.420 nan 0.000 0.261 120 P C 0.591 177.921 177.300 0.051 0.000 1.203 120 P CA 0.667 63.805 63.100 0.063 0.000 0.767 120 P CB 0.384 32.151 31.700 0.111 0.000 0.785 121 T N 0.532 115.114 114.554 0.046 0.000 3.148 121 T HA -0.070 4.279 4.350 -0.000 0.000 0.253 121 T C 1.015 175.740 174.700 0.042 0.000 1.134 121 T CA 1.057 63.180 62.100 0.039 0.000 1.051 121 T CB -0.558 68.331 68.868 0.036 0.000 0.959 121 T HN 0.378 nan 8.240 nan 0.000 0.525 122 D N 0.689 121.121 120.400 0.053 0.000 2.277 122 D HA 0.014 4.654 4.640 -0.000 0.000 0.209 122 D C 1.458 177.808 176.300 0.084 0.000 0.970 122 D CA 0.898 54.934 54.000 0.059 0.000 0.874 122 D CB -0.107 40.725 40.800 0.054 0.000 0.982 122 D HN 0.361 nan 8.370 nan 0.000 0.504 123 S N -0.724 115.041 115.700 0.108 0.000 2.525 123 S HA 0.158 4.628 4.470 -0.000 0.000 0.242 123 S C 1.175 175.813 174.600 0.063 0.000 1.164 123 S CA -0.751 57.540 58.200 0.152 0.000 1.154 123 S CB 0.509 63.889 63.200 0.301 0.000 0.875 123 S HN 0.181 nan 8.310 nan 0.000 0.482 124 Q N 0.662 120.488 119.800 0.044 0.000 2.084 124 Q HA -0.117 4.223 4.340 -0.000 0.000 0.202 124 Q C 1.475 177.469 176.000 -0.011 0.000 0.978 124 Q CA 1.535 57.333 55.803 -0.007 0.000 0.844 124 Q CB -0.187 28.557 28.738 0.009 0.000 0.898 124 Q HN 0.682 nan 8.270 nan 0.000 0.426 125 F N 1.056 120.971 119.950 -0.059 0.000 2.186 125 F HA -0.146 4.381 4.527 -0.000 0.000 0.299 125 F C 2.006 177.795 175.800 -0.018 0.000 1.090 125 F CA 1.376 59.344 58.000 -0.053 0.000 1.307 125 F CB 0.063 39.028 39.000 -0.058 0.000 1.019 125 F HN 0.122 nan 8.300 nan 0.000 0.489 126 Q N -0.044 119.732 119.800 -0.041 0.000 2.119 126 Q HA -0.114 4.226 4.340 -0.000 0.000 0.201 126 Q C 2.050 177.856 176.000 -0.324 0.000 0.972 126 Q CA 1.426 57.188 55.803 -0.068 0.000 0.847 126 Q CB -0.692 28.184 28.738 0.230 0.000 0.903 126 Q HN 0.464 nan 8.270 nan 0.000 0.433 127 L N -0.220 120.672 121.223 -0.553 0.000 1.994 127 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 127 L C 1.970 178.575 176.870 -0.441 0.000 1.071 127 L CA 1.677 56.005 54.840 -0.853 0.000 0.745 127 L CB -0.930 40.683 42.059 -0.743 0.000 0.892 127 L HN 0.284 nan 8.230 nan 0.000 0.431 128 F N 0.601 120.253 119.950 -0.497 0.000 2.065 128 F HA -0.316 4.211 4.527 -0.000 0.000 0.298 128 F C 2.681 178.159 175.800 -0.536 0.000 1.112 128 F CA 2.415 60.129 58.000 -0.477 0.000 1.212 128 F CB -0.961 37.723 39.000 -0.527 0.000 0.975 128 F HN 0.326 nan 8.300 nan 0.000 0.476 129 S N -0.551 114.629 115.700 -0.866 0.000 2.402 129 S HA -0.161 4.309 4.470 -0.000 0.000 0.229 129 S C 1.816 176.195 174.600 -0.368 0.000 1.021 129 S CA 1.117 58.822 58.200 -0.825 0.000 0.974 129 S CB -0.597 62.180 63.200 -0.705 0.000 0.800 129 S HN 0.496 nan 8.310 nan 0.000 0.484 130 E N 0.973 121.005 120.200 -0.280 0.000 2.107 130 E HA -0.007 4.343 4.350 -0.000 0.000 0.191 130 E C 2.313 178.814 176.600 -0.164 0.000 0.982 130 E CA 0.786 57.119 56.400 -0.111 0.000 0.809 130 E CB -0.858 28.863 29.700 0.035 0.000 0.756 130 E HN 0.591 nan 8.360 nan 0.000 0.459 131 C N 0.476 119.623 119.300 -0.255 0.000 2.413 131 C HA -0.132 4.328 4.460 -0.000 0.000 0.276 131 C C 2.666 177.452 174.990 -0.339 0.000 1.248 131 C CA 0.774 59.614 59.018 -0.297 0.000 1.742 131 C CB -1.198 26.374 27.740 -0.280 0.000 2.017 131 C HN 0.535 nan 8.230 nan 0.000 0.481 132 H N 1.426 120.197 119.070 -0.499 0.000 2.353 132 H HA -0.114 4.442 4.556 -0.000 0.000 0.300 132 H C 2.361 177.537 175.328 -0.253 0.000 1.090 132 H CA 2.288 58.073 56.048 -0.438 0.000 1.327 132 H CB 0.000 29.507 29.762 -0.425 0.000 1.383 132 H HN 0.492 nan 8.280 nan 0.000 0.508 133 K N 1.491 121.784 120.400 -0.179 0.000 2.103 133 K HA -0.095 4.225 4.320 -0.000 0.000 0.207 133 K C 2.355 178.821 176.600 -0.223 0.000 1.048 133 K CA 1.567 57.765 56.287 -0.148 0.000 0.930 133 K CB -0.947 31.532 32.500 -0.036 0.000 0.716 133 K HN 0.466 nan 8.250 nan 0.000 0.444 134 I N -0.068 120.361 120.570 -0.235 0.000 2.353 134 I HA -0.140 4.030 4.170 -0.000 0.000 0.248 134 I C 2.489 178.439 176.117 -0.279 0.000 1.119 134 I CA 1.062 62.238 61.300 -0.207 0.000 1.417 134 I CB -0.206 37.667 38.000 -0.212 0.000 1.078 134 I HN 0.223 nan 8.210 nan 0.000 0.421 135 I N 0.920 121.231 120.570 -0.432 0.000 2.163 135 I HA -0.306 3.864 4.170 -0.000 0.000 0.240 135 I C 2.352 178.022 176.117 -0.746 0.000 1.081 135 I CA 1.619 62.544 61.300 -0.623 0.000 1.353 135 I CB -0.504 37.062 38.000 -0.722 0.000 1.054 135 I HN 0.281 nan 8.210 nan 0.000 0.407 136 N N 0.999 119.285 118.700 -0.689 0.000 2.205 136 N HA -0.219 4.521 4.740 -0.000 0.000 0.186 136 N C 1.441 176.845 175.510 -0.176 0.000 1.015 136 N CA 1.543 54.329 53.050 -0.441 0.000 0.862 136 N CB -0.069 38.134 38.487 -0.474 0.000 0.986 136 N HN 0.204 nan 8.380 nan 0.000 0.429 137 D N -0.116 120.186 120.400 -0.163 0.000 2.078 137 D HA -0.089 4.551 4.640 -0.000 0.000 0.193 137 D C 1.868 178.169 176.300 0.001 0.000 0.990 137 D CA 1.495 55.467 54.000 -0.046 0.000 0.827 137 D CB -0.753 40.033 40.800 -0.023 0.000 0.975 137 D HN 0.367 nan 8.370 nan 0.000 0.451 138 A N 0.845 123.645 122.820 -0.034 0.000 1.892 138 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 138 A C 2.152 179.828 177.584 0.153 0.000 1.188 138 A CA 1.290 53.344 52.037 0.028 0.000 0.631 138 A CB -1.026 17.958 19.000 -0.027 0.000 0.822 138 A HN 0.137 nan 8.150 nan 0.000 0.447 139 F N 0.940 120.852 119.950 -0.063 0.000 2.095 139 F HA -0.174 4.353 4.527 -0.000 0.000 0.298 139 F C 3.027 178.806 175.800 -0.034 0.000 1.104 139 F CA 1.783 59.756 58.000 -0.046 0.000 1.232 139 F CB -1.460 37.515 39.000 -0.042 0.000 0.987 139 F HN 0.467 nan 8.300 nan 0.000 0.475 140 T N -4.063 110.597 114.554 0.177 0.000 2.978 140 T HA -0.047 4.303 4.350 -0.000 0.000 0.262 140 T C 1.637 176.358 174.700 0.037 0.000 1.063 140 T CA 1.411 63.561 62.100 0.084 0.000 1.140 140 T CB -0.600 68.310 68.868 0.070 0.000 0.886 140 T HN 0.298 nan 8.240 nan 0.000 0.470 141 T N -3.141 111.438 114.554 0.042 0.000 2.971 141 T HA 0.508 4.858 4.350 -0.000 0.000 0.252 141 T C 1.956 176.682 174.700 0.043 0.000 1.022 141 T CA 0.741 62.871 62.100 0.051 0.000 0.980 141 T CB -0.083 68.841 68.868 0.094 0.000 1.044 141 T HN 0.890 nan 8.240 nan 0.000 0.501 142 G N 0.581 109.339 108.800 -0.069 0.000 2.179 142 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.260 142 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.260 142 G C -0.161 174.622 174.900 -0.195 0.000 0.977 142 G CA 0.509 45.412 45.100 -0.328 0.000 0.641 142 G HN 0.636 nan 8.290 nan 0.000 0.533 143 Y N -0.575 119.705 120.300 -0.033 0.000 2.634 143 Y HA 0.695 5.245 4.550 -0.000 0.000 0.340 143 Y C 0.670 176.600 175.900 0.050 0.000 1.058 143 Y CA -0.834 57.287 58.100 0.037 0.000 1.081 143 Y CB 1.994 40.477 38.460 0.039 0.000 1.295 143 Y HN 0.863 nan 8.280 nan 0.000 0.487 144 C N 0.377 119.845 119.300 0.281 0.000 3.113 144 C HA 0.692 5.152 4.460 -0.000 0.000 0.376 144 C C -1.782 173.391 174.990 0.306 0.000 1.077 144 C CA -0.530 58.622 59.018 0.223 0.000 1.253 144 C CB 1.114 28.950 27.740 0.158 0.000 1.637 144 C HN 0.991 nan 8.230 nan 0.000 0.535 145 H N 3.885 122.999 119.070 0.074 0.000 3.021 145 H HA 0.677 5.233 4.556 -0.000 0.000 0.293 145 H C -2.815 172.453 175.328 -0.101 0.000 1.244 145 H CA -0.971 55.087 56.048 0.016 0.000 1.596 145 H CB 1.514 31.304 29.762 0.046 0.000 1.720 145 H HN 0.876 nan 8.280 nan 0.000 0.537 146 P HA 0.350 nan 4.420 nan 0.000 0.287 146 P C -0.611 176.575 177.300 -0.190 0.000 1.270 146 P CA -0.670 62.308 63.100 -0.203 0.000 0.844 146 P CB 1.774 33.285 31.700 -0.316 0.000 1.068 147 N N 1.559 120.166 118.700 -0.155 0.000 2.726 147 N HA 0.161 4.901 4.740 -0.000 0.000 0.253 147 N C -1.295 174.165 175.510 -0.084 0.000 1.530 147 N CA -0.456 52.524 53.050 -0.117 0.000 0.772 147 N CB -0.277 38.119 38.487 -0.151 0.000 1.220 147 N HN 0.588 nan 8.380 nan 0.000 0.508 148 N N -2.350 116.309 118.700 -0.069 0.000 2.972 148 N HA 0.356 5.096 4.740 -0.000 0.000 0.262 148 N C 0.643 176.065 175.510 -0.146 0.000 1.478 148 N CA -0.197 52.806 53.050 -0.079 0.000 0.841 148 N CB -0.006 38.471 38.487 -0.017 0.000 1.512 148 N HN -0.152 nan 8.380 nan 0.000 0.548 149 D N -0.852 119.374 120.400 -0.290 0.000 2.265 149 D HA -0.073 4.566 4.640 -0.000 0.000 0.208 149 D C 0.880 176.841 176.300 -0.565 0.000 0.977 149 D CA 1.407 55.123 54.000 -0.472 0.000 0.871 149 D CB -0.721 39.693 40.800 -0.644 0.000 0.925 149 D HN 0.390 nan 8.370 nan 0.000 0.485 150 F N -1.685 118.162 119.950 -0.172 0.000 2.383 150 F HA 0.321 4.848 4.527 -0.000 0.000 0.287 150 F C 0.041 175.465 175.800 -0.628 0.000 1.069 150 F CA -0.071 57.694 58.000 -0.391 0.000 1.402 150 F CB 0.280 39.048 39.000 -0.387 0.000 1.116 150 F HN 0.098 nan 8.300 nan 0.000 0.549 151 Y N -0.508 119.849 120.300 0.095 0.000 2.327 151 Y HA 0.516 5.066 4.550 -0.000 0.000 0.325 151 Y C -0.268 175.541 175.900 -0.151 0.000 0.999 151 Y CA -1.105 56.994 58.100 -0.001 0.000 1.195 151 Y CB 1.925 40.353 38.460 -0.054 0.000 1.132 151 Y HN -0.332 nan 8.280 nan 0.000 0.455 152 S N 5.501 121.233 115.700 0.054 0.000 2.756 152 S HA 0.805 5.275 4.470 -0.000 0.000 0.303 152 S C -1.315 173.363 174.600 0.131 0.000 1.135 152 S CA -0.520 57.672 58.200 -0.014 0.000 1.066 152 S CB -0.116 63.093 63.200 0.014 0.000 1.008 152 S HN 0.494 nan 8.310 nan 0.000 0.482 153 F N 2.345 122.393 119.950 0.164 0.000 2.686 153 F HA 0.816 5.342 4.527 -0.000 0.000 0.311 153 F C -3.182 172.670 175.800 0.088 0.000 1.128 153 F CA -2.440 55.633 58.000 0.121 0.000 0.946 153 F CB -0.321 38.753 39.000 0.123 0.000 1.336 153 F HN 0.242 nan 8.300 nan 0.000 0.457 154 P HA 0.190 nan 4.420 nan 0.000 0.286 154 P C -1.210 176.038 177.300 -0.087 0.000 1.293 154 P CA -0.705 62.383 63.100 -0.019 0.000 0.770 154 P CB 0.517 32.222 31.700 0.008 0.000 1.206 155 K N 1.417 121.606 120.400 -0.350 0.000 2.336 155 K HA 0.174 4.494 4.320 -0.000 0.000 0.290 155 K C -0.091 176.558 176.600 0.081 0.000 1.067 155 K CA -0.002 56.203 56.287 -0.137 0.000 0.962 155 K CB -1.029 31.400 32.500 -0.119 0.000 1.008 155 K HN 0.343 nan 8.250 nan 0.000 0.467 156 I N -0.316 120.347 120.570 0.155 0.000 2.648 156 I HA 0.385 4.555 4.170 -0.000 0.000 0.304 156 I C -0.100 176.048 176.117 0.052 0.000 1.009 156 I CA -0.876 60.471 61.300 0.079 0.000 1.114 156 I CB 1.978 39.967 38.000 -0.019 0.000 1.293 156 I HN 0.239 nan 8.210 nan 0.000 0.449 157 S N 2.932 118.578 115.700 -0.090 0.000 2.541 157 S HA 0.562 5.032 4.470 -0.000 0.000 0.283 157 S C -0.494 174.006 174.600 -0.166 0.000 1.196 157 S CA -0.521 57.484 58.200 -0.324 0.000 1.062 157 S CB 1.252 64.223 63.200 -0.382 0.000 1.009 157 S HN 0.466 nan 8.310 nan 0.000 0.502 158 V N 6.710 126.549 119.914 -0.124 0.000 2.277 158 V HA 0.373 4.493 4.120 -0.000 0.000 0.269 158 V C -0.138 175.966 176.094 0.017 0.000 1.036 158 V CA -0.940 61.337 62.300 -0.039 0.000 0.821 158 V CB 0.640 32.463 31.823 -0.001 0.000 1.052 158 V HN 0.787 nan 8.190 nan 0.000 0.462 159 N N 6.054 124.729 118.700 -0.041 0.000 2.509 159 N HA 0.518 5.258 4.740 -0.000 0.000 0.287 159 N C -2.457 173.036 175.510 -0.028 0.000 1.121 159 N CA -0.994 52.021 53.050 -0.059 0.000 0.977 159 N CB 2.077 40.494 38.487 -0.117 0.000 1.167 159 N HN 0.355 nan 8.380 nan 0.000 0.476 160 P HA 0.278 nan 4.420 nan 0.000 0.281 160 P C -0.454 176.897 177.300 0.085 0.000 1.264 160 P CA -0.260 62.825 63.100 -0.026 0.000 0.824 160 P CB 1.001 32.691 31.700 -0.016 0.000 1.092 161 H N -0.698 118.364 119.070 -0.012 0.000 2.745 161 H HA 0.315 4.871 4.556 -0.000 0.000 0.373 161 H C 0.707 176.048 175.328 0.022 0.000 1.226 161 H CA -0.793 55.255 56.048 0.001 0.000 1.435 161 H CB 0.586 30.348 29.762 -0.000 0.000 1.461 161 H HN 0.531 nan 8.280 nan 0.000 0.616 162 A N 1.800 124.700 122.820 0.132 0.000 2.406 162 A HA 0.009 4.329 4.320 -0.000 0.000 0.243 162 A C 0.548 178.190 177.584 0.096 0.000 1.082 162 A CA -0.090 51.981 52.037 0.057 0.000 0.786 162 A CB 0.015 18.981 19.000 -0.057 0.000 1.029 162 A HN 0.784 nan 8.150 nan 0.000 0.495 163 F N 0.957 120.894 119.950 -0.022 0.000 2.243 163 F HA 0.124 4.651 4.527 -0.000 0.000 0.287 163 F C 1.358 177.152 175.800 -0.009 0.000 1.067 163 F CA 1.251 59.249 58.000 -0.004 0.000 1.304 163 F CB -0.101 38.898 39.000 -0.002 0.000 1.087 163 F HN 0.429 nan 8.300 nan 0.000 0.513 164 T N 2.464 117.067 114.554 0.082 0.000 2.814 164 T HA 0.038 4.388 4.350 -0.000 0.000 0.297 164 T C -0.298 174.365 174.700 -0.062 0.000 0.956 164 T CA -0.339 61.763 62.100 0.003 0.000 1.123 164 T CB 0.503 69.418 68.868 0.079 0.000 0.902 164 T HN 0.142 nan 8.240 nan 0.000 0.528 165 E N 1.646 121.799 120.200 -0.078 0.000 2.351 165 E HA 0.286 4.635 4.350 -0.000 0.000 0.266 165 E C 1.117 177.705 176.600 -0.019 0.000 1.031 165 E CA 0.505 56.873 56.400 -0.054 0.000 0.911 165 E CB 0.376 30.044 29.700 -0.053 0.000 0.986 165 E HN 1.035 nan 8.360 nan 0.000 0.446 166 G N 2.798 111.592 108.800 -0.009 0.000 2.176 166 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.232 166 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.232 166 G C 0.484 175.395 174.900 0.018 0.000 0.986 166 G CA -0.170 44.948 45.100 0.030 0.000 0.643 166 G HN 1.190 nan 8.290 nan 0.000 0.522 167 G N -0.667 108.069 108.800 -0.106 0.000 2.707 167 G HA2 0.312 4.272 3.960 -0.000 0.000 0.686 167 G HA3 0.312 4.272 3.960 -0.000 0.000 0.686 167 G C -1.901 172.815 174.900 -0.306 0.000 1.315 167 G CA 0.019 44.866 45.100 -0.422 0.000 0.832 167 G HN 0.957 nan 8.290 nan 0.000 0.573 168 P HA 0.427 nan 4.420 nan 0.000 0.266 168 P C 0.658 177.967 177.300 0.015 0.000 1.195 168 P CA 0.776 63.796 63.100 -0.133 0.000 0.768 168 P CB 0.489 32.117 31.700 -0.119 0.000 0.838 169 A N 3.763 126.626 122.820 0.071 0.000 2.583 169 A HA 0.014 4.334 4.320 -0.000 0.000 0.231 169 A C 0.371 178.106 177.584 0.251 0.000 1.065 169 A CA 0.532 52.664 52.037 0.158 0.000 0.760 169 A CB -0.422 18.668 19.000 0.151 0.000 1.001 169 A HN 0.607 nan 8.150 nan 0.000 0.509 170 Q N -0.783 119.211 119.800 0.322 0.000 2.433 170 Q HA 0.753 5.093 4.340 -0.000 0.000 0.279 170 Q C -1.330 174.873 176.000 0.338 0.000 1.105 170 Q CA -0.453 55.567 55.803 0.361 0.000 0.815 170 Q CB 2.437 31.510 28.738 0.560 0.000 1.403 170 Q HN 0.813 nan 8.270 nan 0.000 0.435 171 F N -2.055 117.897 119.950 0.002 0.000 2.654 171 F HA 0.660 5.187 4.527 -0.000 0.000 0.314 171 F C -1.590 173.891 175.800 -0.531 0.000 1.116 171 F CA -1.235 56.652 58.000 -0.188 0.000 1.017 171 F CB 0.585 39.499 39.000 -0.142 0.000 1.285 171 F HN 0.345 nan 8.300 nan 0.000 0.448 172 V N 2.704 122.382 119.914 -0.393 0.000 2.667 172 V HA 0.507 4.627 4.120 -0.000 0.000 0.308 172 V C -0.625 175.258 176.094 -0.350 0.000 1.048 172 V CA -0.616 61.292 62.300 -0.653 0.000 0.928 172 V CB 1.853 33.375 31.823 -0.502 0.000 1.004 172 V HN 0.944 nan 8.190 nan 0.000 0.444 173 N N 3.797 122.298 118.700 -0.332 0.000 2.513 173 N HA 0.313 5.053 4.740 -0.000 0.000 0.268 173 N C 0.020 175.357 175.510 -0.289 0.000 1.180 173 N CA 0.352 53.257 53.050 -0.242 0.000 0.948 173 N CB 1.589 39.981 38.487 -0.158 0.000 1.083 173 N HN 0.945 nan 8.380 nan 0.000 0.455 174 A N 2.317 124.922 122.820 -0.358 0.000 2.915 174 A HA 0.128 4.448 4.320 -0.000 0.000 0.292 174 A C 1.305 178.632 177.584 -0.427 0.000 1.632 174 A CA -0.368 51.365 52.037 -0.506 0.000 1.337 174 A CB -0.599 18.032 19.000 -0.615 0.000 1.111 174 A HN 0.766 nan 8.150 nan 0.000 0.569 175 T N -1.671 112.678 114.554 -0.343 0.000 3.023 175 T HA 0.265 4.615 4.350 -0.000 0.000 0.249 175 T C 0.779 175.386 174.700 -0.155 0.000 1.050 175 T CA 0.725 62.709 62.100 -0.194 0.000 1.088 175 T CB -0.226 68.544 68.868 -0.163 0.000 0.946 175 T HN 1.125 nan 8.240 nan 0.000 0.480 176 S N -0.465 115.083 115.700 -0.254 0.000 2.579 176 S HA 0.487 4.957 4.470 -0.000 0.000 0.272 176 S C 0.305 174.831 174.600 -0.124 0.000 1.141 176 S CA -1.114 57.019 58.200 -0.112 0.000 0.843 176 S CB 2.196 65.337 63.200 -0.100 0.000 1.122 176 S HN 0.054 nan 8.310 nan 0.000 0.468 177 K N 0.880 121.316 120.400 0.059 0.000 2.063 177 K HA -0.169 4.151 4.320 -0.000 0.000 0.208 177 K C 1.434 178.018 176.600 -0.027 0.000 1.048 177 K CA 1.995 58.333 56.287 0.085 0.000 0.928 177 K CB -0.343 32.217 32.500 0.101 0.000 0.713 177 K HN 0.648 nan 8.250 nan 0.000 0.442 178 E N 0.653 120.771 120.200 -0.137 0.000 2.085 178 E HA -0.138 4.212 4.350 -0.000 0.000 0.194 178 E C 2.051 178.558 176.600 -0.154 0.000 0.994 178 E CA 0.918 57.122 56.400 -0.326 0.000 0.801 178 E CB -0.184 29.114 29.700 -0.671 0.000 0.743 178 E HN 0.018 nan 8.360 nan 0.000 0.453 179 V N -0.094 119.803 119.914 -0.029 0.000 2.379 179 V HA -0.195 3.925 4.120 -0.000 0.000 0.245 179 V C 2.174 178.425 176.094 0.262 0.000 1.044 179 V CA 1.184 63.600 62.300 0.194 0.000 1.036 179 V CB -0.314 31.477 31.823 -0.053 0.000 0.664 179 V HN 0.133 nan 8.190 nan 0.000 0.453 180 V N 0.192 120.136 119.914 0.050 0.000 2.295 180 V HA -0.314 3.806 4.120 -0.000 0.000 0.246 180 V C 2.457 178.654 176.094 0.172 0.000 1.049 180 V CA 2.447 64.796 62.300 0.081 0.000 1.024 180 V CB -0.646 31.179 31.823 0.002 0.000 0.648 180 V HN 0.694 nan 8.190 nan 0.000 0.447 181 E N -0.873 119.401 120.200 0.123 0.000 2.058 181 E HA -0.326 4.024 4.350 -0.000 0.000 0.194 181 E C 2.064 178.724 176.600 0.099 0.000 0.997 181 E CA 2.133 58.576 56.400 0.072 0.000 0.801 181 E CB -0.315 29.415 29.700 0.050 0.000 0.746 181 E HN 0.689 nan 8.360 nan 0.000 0.450 182 W N 1.121 122.451 121.300 0.051 0.000 2.338 182 W HA -0.198 4.462 4.660 -0.000 0.000 0.304 182 W C 2.220 178.789 176.519 0.083 0.000 1.212 182 W CA 2.564 59.991 57.345 0.136 0.000 1.264 182 W CB -0.528 29.173 29.460 0.402 0.000 1.142 182 W HN 0.192 nan 8.180 nan 0.000 0.512 183 A N 0.601 123.524 122.820 0.170 0.000 1.930 183 A HA -0.011 4.309 4.320 -0.000 0.000 0.217 183 A C 2.105 179.658 177.584 -0.052 0.000 1.175 183 A CA 2.392 54.411 52.037 -0.030 0.000 0.627 183 A CB -1.508 17.625 19.000 0.223 0.000 0.815 183 A HN 0.428 nan 8.150 nan 0.000 0.443 184 A N 0.329 123.070 122.820 -0.131 0.000 1.865 184 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 184 A C 2.068 179.402 177.584 -0.418 0.000 1.191 184 A CA 1.892 53.555 52.037 -0.623 0.000 0.623 184 A CB -0.546 18.057 19.000 -0.661 0.000 0.826 184 A HN 0.541 nan 8.150 nan 0.000 0.444 185 K N -0.586 119.595 120.400 -0.365 0.000 2.211 185 K HA -0.062 4.258 4.320 -0.000 0.000 0.204 185 K C 1.471 177.904 176.600 -0.278 0.000 1.047 185 K CA 1.324 57.392 56.287 -0.365 0.000 0.935 185 K CB -0.317 31.927 32.500 -0.426 0.000 0.728 185 K HN 0.517 nan 8.250 nan 0.000 0.452 186 L N -1.145 119.885 121.223 -0.321 0.000 2.513 186 L HA 0.183 4.522 4.340 -0.000 0.000 0.222 186 L C 1.141 177.936 176.870 -0.124 0.000 1.096 186 L CA 0.280 54.966 54.840 -0.256 0.000 0.857 186 L CB 0.290 42.090 42.059 -0.431 0.000 1.026 186 L HN 0.331 nan 8.230 nan 0.000 0.469 187 G N 0.899 109.651 108.800 -0.080 0.000 2.132 187 G HA2 -0.233 3.726 3.960 -0.000 0.000 0.228 187 G HA3 -0.233 3.726 3.960 -0.000 0.000 0.228 187 G C 0.040 175.013 174.900 0.121 0.000 1.000 187 G CA -0.335 44.795 45.100 0.049 0.000 0.693 187 G HN 0.155 nan 8.290 nan 0.000 0.515 188 L N 1.625 122.909 121.223 0.101 0.000 2.326 188 L HA 0.413 4.753 4.340 -0.000 0.000 0.278 188 L C -1.336 175.640 176.870 0.177 0.000 1.092 188 L CA -2.066 52.844 54.840 0.117 0.000 0.810 188 L CB 1.131 43.209 42.059 0.032 0.000 1.153 188 L HN -0.015 nan 8.230 nan 0.000 0.439 189 P HA 0.226 nan 4.420 nan 0.000 0.274 189 P C -0.954 176.314 177.300 -0.052 0.000 1.237 189 P CA -0.237 62.939 63.100 0.126 0.000 0.793 189 P CB 1.097 32.864 31.700 0.111 0.000 0.977 190 L N 0.673 121.698 121.223 -0.329 0.000 2.319 190 L HA 0.630 4.970 4.340 -0.000 0.000 0.267 190 L C 0.144 176.679 176.870 -0.559 0.000 1.011 190 L CA -1.242 53.245 54.840 -0.588 0.000 0.818 190 L CB 2.057 43.427 42.059 -1.148 0.000 1.316 190 L HN 0.103 nan 8.230 nan 0.000 0.432 191 V N 1.443 121.075 119.914 -0.470 0.000 2.444 191 V HA 0.474 4.593 4.120 -0.000 0.000 0.294 191 V C -0.788 175.059 176.094 -0.412 0.000 1.022 191 V CA -0.315 61.782 62.300 -0.340 0.000 0.850 191 V CB 1.186 32.947 31.823 -0.102 0.000 0.992 191 V HN 0.432 nan 8.190 nan 0.000 0.426 192 F N 6.163 126.039 119.950 -0.124 0.000 2.427 192 F HA 0.554 5.081 4.527 -0.000 0.000 0.352 192 F C 1.188 176.951 175.800 -0.061 0.000 1.100 192 F CA -0.249 57.705 58.000 -0.076 0.000 1.191 192 F CB 0.739 39.706 39.000 -0.053 0.000 1.128 192 F HN 0.379 nan 8.300 nan 0.000 0.533 193 R N 4.117 124.680 120.500 0.104 0.000 2.441 193 R HA 0.043 4.383 4.340 -0.000 0.000 0.284 193 R C 1.067 177.346 176.300 -0.035 0.000 1.070 193 R CA -0.477 55.615 56.100 -0.013 0.000 1.047 193 R CB 0.769 31.018 30.300 -0.085 0.000 1.016 193 R HN 0.920 nan 8.270 nan 0.000 0.477 194 W N 3.881 125.172 121.300 -0.015 0.000 2.425 194 W HA -0.110 4.550 4.660 -0.000 0.000 0.277 194 W C 0.399 176.934 176.519 0.028 0.000 1.231 194 W CA 1.060 58.402 57.345 -0.005 0.000 1.248 194 W CB -0.364 29.088 29.460 -0.013 0.000 1.117 194 W HN 0.593 nan 8.180 nan 0.000 0.568 195 D N 0.152 119.865 120.400 -1.145 0.000 2.363 195 D HA -0.069 4.571 4.640 -0.000 0.000 0.226 195 D C -0.142 175.974 176.300 -0.307 0.000 1.020 195 D CA 0.358 53.837 54.000 -0.869 0.000 0.892 195 D CB -0.455 39.814 40.800 -0.886 0.000 0.900 195 D HN -0.029 nan 8.370 nan 0.000 0.531 196 D N 0.759 121.049 120.400 -0.184 0.000 2.388 196 D HA 0.180 4.820 4.640 -0.000 0.000 0.254 196 D C 0.425 176.675 176.300 -0.085 0.000 1.111 196 D CA -0.287 53.668 54.000 -0.075 0.000 0.993 196 D CB 1.704 42.521 40.800 0.028 0.000 1.118 196 D HN 0.110 nan 8.370 nan 0.000 0.502 197 S N 0.397 116.043 115.700 -0.090 0.000 2.652 197 S HA 0.219 4.689 4.470 -0.000 0.000 0.270 197 S C 0.997 175.547 174.600 -0.084 0.000 1.243 197 S CA -0.620 57.526 58.200 -0.091 0.000 0.999 197 S CB 1.097 64.236 63.200 -0.103 0.000 0.973 197 S HN 0.275 nan 8.310 nan 0.000 0.544 198 N N 1.073 119.724 118.700 -0.082 0.000 2.188 198 N HA -0.048 4.692 4.740 -0.000 0.000 0.184 198 N C 1.959 177.404 175.510 -0.109 0.000 1.018 198 N CA 1.472 54.466 53.050 -0.093 0.000 0.858 198 N CB -1.102 37.337 38.487 -0.081 0.000 0.989 198 N HN 0.807 nan 8.380 nan 0.000 0.426 199 A N 0.836 123.595 122.820 -0.102 0.000 1.877 199 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 199 A C 2.229 179.725 177.584 -0.147 0.000 1.186 199 A CA 1.727 53.700 52.037 -0.108 0.000 0.620 199 A CB -0.716 18.229 19.000 -0.093 0.000 0.822 199 A HN 0.274 nan 8.150 nan 0.000 0.443 200 Q N -0.096 119.600 119.800 -0.173 0.000 2.124 200 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 200 Q C 2.135 177.923 176.000 -0.352 0.000 0.977 200 Q CA 1.875 57.501 55.803 -0.294 0.000 0.850 200 Q CB -0.258 28.329 28.738 -0.252 0.000 0.901 200 Q HN 0.678 nan 8.270 nan 0.000 0.429 201 R N -0.279 120.123 120.500 -0.162 0.000 2.090 201 R HA -0.063 4.277 4.340 -0.000 0.000 0.228 201 R C 2.270 178.487 176.300 -0.138 0.000 1.110 201 R CA 1.347 57.407 56.100 -0.067 0.000 0.973 201 R CB -0.225 29.991 30.300 -0.140 0.000 0.869 201 R HN 0.186 nan 8.270 nan 0.000 0.440 202 K N 1.307 121.611 120.400 -0.159 0.000 2.148 202 K HA -0.201 4.119 4.320 -0.000 0.000 0.204 202 K C 1.957 178.527 176.600 -0.049 0.000 1.050 202 K CA 1.434 57.649 56.287 -0.121 0.000 0.942 202 K CB 0.113 32.548 32.500 -0.108 0.000 0.724 202 K HN 0.144 nan 8.250 nan 0.000 0.446 203 E N -0.641 119.509 120.200 -0.083 0.000 2.072 203 E HA -0.198 4.152 4.350 -0.000 0.000 0.191 203 E C 1.628 178.278 176.600 0.082 0.000 0.985 203 E CA 1.034 57.402 56.400 -0.053 0.000 0.801 203 E CB -0.064 29.539 29.700 -0.161 0.000 0.750 203 E HN 0.305 nan 8.360 nan 0.000 0.452 204 Y N 0.406 120.774 120.300 0.113 0.000 2.181 204 Y HA -0.090 4.460 4.550 -0.000 0.000 0.288 204 Y C 2.362 178.415 175.900 0.255 0.000 1.146 204 Y CA 0.885 59.096 58.100 0.185 0.000 1.164 204 Y CB -1.108 37.505 38.460 0.255 0.000 0.982 204 Y HN 0.172 nan 8.280 nan 0.000 0.515 205 A N 0.044 123.114 122.820 0.415 0.000 1.908 205 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 205 A C 2.668 180.426 177.584 0.290 0.000 1.181 205 A CA 2.021 54.252 52.037 0.324 0.000 0.627 205 A CB -1.449 17.575 19.000 0.040 0.000 0.818 205 A HN 0.462 nan 8.150 nan 0.000 0.445 206 G N -0.361 108.558 108.800 0.198 0.000 2.404 206 G HA2 -0.118 3.841 3.960 -0.000 0.000 0.215 206 G HA3 -0.118 3.841 3.960 -0.000 0.000 0.215 206 G C 1.470 176.516 174.900 0.244 0.000 1.174 206 G CA 1.152 46.362 45.100 0.183 0.000 0.780 206 G HN 0.507 nan 8.290 nan 0.000 0.537 207 L N -0.322 121.043 121.223 0.237 0.000 2.079 207 L HA -0.029 4.311 4.340 -0.000 0.000 0.210 207 L C 2.462 179.471 176.870 0.231 0.000 1.081 207 L CA 1.726 56.694 54.840 0.214 0.000 0.752 207 L CB -0.946 41.243 42.059 0.216 0.000 0.896 207 L HN 0.375 nan 8.230 nan 0.000 0.433 208 Y N -0.556 119.854 120.300 0.184 0.000 2.128 208 Y HA -0.333 4.217 4.550 -0.000 0.000 0.284 208 Y C 2.843 178.858 175.900 0.191 0.000 1.154 208 Y CA 2.287 60.484 58.100 0.162 0.000 1.149 208 Y CB -0.417 38.146 38.460 0.171 0.000 0.976 208 Y HN 0.530 nan 8.280 nan 0.000 0.505 209 H N -0.225 119.013 119.070 0.279 0.000 2.326 209 H HA -0.103 4.452 4.556 -0.000 0.000 0.301 209 H C 2.083 177.450 175.328 0.065 0.000 1.081 209 H CA 2.303 58.458 56.048 0.179 0.000 1.334 209 H CB -0.102 29.789 29.762 0.215 0.000 1.385 209 H HN 0.474 nan 8.280 nan 0.000 0.504 210 E N -0.524 119.742 120.200 0.111 0.000 2.077 210 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 210 E C 2.355 178.946 176.600 -0.015 0.000 0.989 210 E CA 1.314 57.728 56.400 0.023 0.000 0.800 210 E CB 0.078 29.826 29.700 0.081 0.000 0.746 210 E HN 0.290 nan 8.360 nan 0.000 0.452 211 V N 1.133 121.046 119.914 -0.002 0.000 2.358 211 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 211 V C 2.256 178.337 176.094 -0.022 0.000 1.047 211 V CA 1.779 64.089 62.300 0.017 0.000 1.035 211 V CB -0.628 31.166 31.823 -0.049 0.000 0.658 211 V HN 0.317 nan 8.190 nan 0.000 0.452 212 A N -0.347 122.361 122.820 -0.186 0.000 1.873 212 A HA -0.229 4.091 4.320 -0.000 0.000 0.215 212 A C 2.381 179.887 177.584 -0.129 0.000 1.186 212 A CA 2.425 54.332 52.037 -0.216 0.000 0.616 212 A CB -0.882 17.926 19.000 -0.320 0.000 0.823 212 A HN 0.594 nan 8.150 nan 0.000 0.442 213 Q N -0.818 118.866 119.800 -0.194 0.000 2.096 213 Q HA 0.037 4.377 4.340 -0.000 0.000 0.204 213 Q C 2.446 178.392 176.000 -0.090 0.000 0.982 213 Q CA 2.697 58.389 55.803 -0.185 0.000 0.850 213 Q CB -1.327 27.245 28.738 -0.277 0.000 0.901 213 Q HN 1.132 nan 8.270 nan 0.000 0.422 214 A N 0.365 123.153 122.820 -0.054 0.000 1.873 214 A HA -0.110 4.209 4.320 -0.000 0.000 0.215 214 A C 1.992 179.501 177.584 -0.125 0.000 1.186 214 A CA 1.639 53.632 52.037 -0.074 0.000 0.616 214 A CB -0.566 18.397 19.000 -0.061 0.000 0.823 214 A HN 0.769 nan 8.150 nan 0.000 0.442 215 H N -0.752 118.274 119.070 -0.073 0.000 2.553 215 H HA 0.355 4.910 4.556 -0.000 0.000 0.269 215 H C 1.325 176.618 175.328 -0.058 0.000 1.011 215 H CA 0.341 56.353 56.048 -0.060 0.000 1.150 215 H CB -0.300 29.423 29.762 -0.066 0.000 1.339 215 H HN 0.644 nan 8.280 nan 0.000 0.604 216 G N 0.694 109.502 108.800 0.013 0.000 2.333 216 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.296 216 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.296 216 G C -0.372 174.527 174.900 -0.002 0.000 1.059 216 G CA 0.334 45.429 45.100 -0.008 0.000 1.050 216 G HN 0.299 nan 8.290 nan 0.000 0.508 217 V N 0.479 120.385 119.914 -0.014 0.000 2.459 217 V HA 0.427 4.547 4.120 -0.000 0.000 0.295 217 V C 0.217 176.303 176.094 -0.013 0.000 1.029 217 V CA -0.573 61.716 62.300 -0.019 0.000 0.874 217 V CB 1.923 33.719 31.823 -0.045 0.000 0.985 217 V HN 0.467 nan 8.190 nan 0.000 0.438 218 D N 4.085 124.488 120.400 0.004 0.000 2.398 218 D HA 0.084 4.724 4.640 -0.000 0.000 0.250 218 D C 0.572 176.896 176.300 0.040 0.000 1.287 218 D CA -0.021 53.990 54.000 0.018 0.000 0.992 218 D CB 0.796 41.607 40.800 0.017 0.000 1.071 218 D HN 0.374 nan 8.370 nan 0.000 0.514 219 V N 1.826 121.776 119.914 0.061 0.000 2.993 219 V HA 0.210 4.329 4.120 -0.000 0.000 0.377 219 V C 1.165 177.309 176.094 0.084 0.000 1.318 219 V CA 0.289 62.655 62.300 0.111 0.000 1.312 219 V CB -0.335 31.621 31.823 0.222 0.000 1.342 219 V HN 0.421 nan 8.190 nan 0.000 0.544 220 S N -1.224 114.506 115.700 0.050 0.000 2.503 220 S HA 0.182 4.652 4.470 -0.000 0.000 0.215 220 S C 1.579 176.182 174.600 0.006 0.000 1.003 220 S CA 0.823 59.041 58.200 0.031 0.000 0.910 220 S CB 0.331 63.550 63.200 0.032 0.000 0.790 220 S HN 0.999 nan 8.310 nan 0.000 0.514 221 Q N 0.393 120.196 119.800 0.006 0.000 2.219 221 Q HA 0.600 4.940 4.340 -0.000 0.000 0.209 221 Q C 0.353 176.341 176.000 -0.021 0.000 0.854 221 Q CA -0.010 55.790 55.803 -0.005 0.000 0.960 221 Q CB -0.121 28.622 28.738 0.008 0.000 1.116 221 Q HN 0.477 nan 8.270 nan 0.000 0.500 222 V N 2.201 122.090 119.914 -0.042 0.000 2.461 222 V HA 0.364 4.484 4.120 -0.000 0.000 0.275 222 V C 0.012 175.979 176.094 -0.212 0.000 1.047 222 V CA -0.418 61.829 62.300 -0.089 0.000 0.955 222 V CB 1.360 33.146 31.823 -0.062 0.000 0.988 222 V HN 0.589 nan 8.190 nan 0.000 0.471 223 R N 4.419 124.821 120.500 -0.164 0.000 2.239 223 R HA 0.423 4.763 4.340 -0.000 0.000 0.332 223 R C -0.670 175.549 176.300 -0.135 0.000 0.988 223 R CA -0.752 55.244 56.100 -0.172 0.000 0.859 223 R CB 0.677 30.910 30.300 -0.112 0.000 1.148 223 R HN 0.692 nan 8.270 nan 0.000 0.482 224 H N 1.889 120.900 119.070 -0.098 0.000 2.607 224 H HA 0.259 4.815 4.556 -0.000 0.000 0.367 224 H C -0.021 175.245 175.328 -0.105 0.000 1.181 224 H CA -0.094 55.886 56.048 -0.113 0.000 1.402 224 H CB 0.906 30.700 29.762 0.054 0.000 1.474 224 H HN 0.253 nan 8.280 nan 0.000 0.596 225 K N 1.077 121.470 120.400 -0.012 0.000 2.318 225 K HA 0.495 4.815 4.320 -0.000 0.000 0.249 225 K C -1.054 175.566 176.600 0.033 0.000 0.942 225 K CA -0.891 55.339 56.287 -0.095 0.000 0.808 225 K CB 2.403 34.713 32.500 -0.317 0.000 1.189 225 K HN 0.218 nan 8.250 nan 0.000 0.428 226 L N 0.981 122.213 121.223 0.015 0.000 2.408 226 L HA 0.528 4.868 4.340 -0.000 0.000 0.268 226 L C -0.978 175.881 176.870 -0.018 0.000 0.986 226 L CA -0.005 54.879 54.840 0.073 0.000 0.820 226 L CB 2.137 44.236 42.059 0.067 0.000 1.303 226 L HN 0.787 nan 8.230 nan 0.000 0.411 227 T N 3.016 117.552 114.554 -0.029 0.000 2.867 227 T HA 0.795 5.145 4.350 -0.000 0.000 0.282 227 T C -0.398 174.377 174.700 0.126 0.000 1.000 227 T CA -0.687 61.343 62.100 -0.115 0.000 1.042 227 T CB 1.181 69.750 68.868 -0.498 0.000 0.973 227 T HN 0.606 nan 8.240 nan 0.000 0.465 228 L N 1.741 123.092 121.223 0.213 0.000 2.518 228 L HA 0.497 4.837 4.340 -0.000 0.000 0.257 228 L C -0.911 175.959 176.870 -0.001 0.000 0.980 228 L CA -1.271 53.660 54.840 0.153 0.000 0.837 228 L CB 2.390 44.483 42.059 0.055 0.000 1.410 228 L HN 0.563 nan 8.230 nan 0.000 0.410 229 L N 2.313 123.472 121.223 -0.106 0.000 2.312 229 L HA 0.572 4.912 4.340 -0.000 0.000 0.281 229 L C -0.696 176.010 176.870 -0.273 0.000 1.070 229 L CA -0.774 53.865 54.840 -0.335 0.000 0.805 229 L CB 1.735 43.587 42.059 -0.346 0.000 1.174 229 L HN 0.218 nan 8.230 nan 0.000 0.434 230 V N 2.893 122.577 119.914 -0.383 0.000 2.487 230 V HA 0.385 4.505 4.120 -0.000 0.000 0.298 230 V C -0.562 175.441 176.094 -0.152 0.000 1.028 230 V CA -0.601 61.557 62.300 -0.237 0.000 0.860 230 V CB 1.893 33.562 31.823 -0.258 0.000 0.991 230 V HN 0.836 nan 8.190 nan 0.000 0.427 231 N N 3.401 122.056 118.700 -0.074 0.000 2.549 231 N HA 0.406 5.146 4.740 -0.000 0.000 0.290 231 N C -1.210 174.301 175.510 0.001 0.000 1.122 231 N CA -0.454 52.569 53.050 -0.045 0.000 0.885 231 N CB 1.521 39.957 38.487 -0.084 0.000 1.455 231 N HN 0.711 nan 8.380 nan 0.000 0.521 232 Q N 2.032 121.855 119.800 0.040 0.000 2.357 232 Q HA 0.350 4.690 4.340 -0.000 0.000 0.266 232 Q C -1.290 174.741 176.000 0.051 0.000 1.021 232 Q CA -0.806 55.033 55.803 0.060 0.000 0.784 232 Q CB 1.513 30.323 28.738 0.119 0.000 1.243 232 Q HN 0.453 nan 8.270 nan 0.000 0.465 233 N N 1.501 120.225 118.700 0.040 0.000 2.319 233 N HA 0.163 4.902 4.740 -0.000 0.000 0.305 233 N C 0.420 175.955 175.510 0.041 0.000 1.103 233 N CA -0.269 52.801 53.050 0.033 0.000 0.815 233 N CB 2.331 40.831 38.487 0.021 0.000 1.288 233 N HN 0.391 nan 8.380 nan 0.000 0.493 234 V N 1.135 121.070 119.914 0.034 0.000 2.688 234 V HA -0.132 3.988 4.120 -0.000 0.000 0.256 234 V C 0.171 176.283 176.094 0.031 0.000 1.084 234 V CA 1.680 64.000 62.300 0.034 0.000 1.103 234 V CB -0.395 31.441 31.823 0.021 0.000 0.688 234 V HN 0.636 nan 8.190 nan 0.000 0.480 235 D N -0.705 119.711 120.400 0.026 0.000 2.479 235 D HA 0.301 4.940 4.640 -0.000 0.000 0.247 235 D C 1.319 177.632 176.300 0.023 0.000 1.119 235 D CA 0.405 54.419 54.000 0.023 0.000 0.922 235 D CB 0.818 41.629 40.800 0.019 0.000 1.014 235 D HN 0.215 nan 8.370 nan 0.000 0.510 236 G N 2.710 111.524 108.800 0.024 0.000 2.532 236 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.222 236 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.222 236 G C 1.324 176.234 174.900 0.018 0.000 1.102 236 G CA 0.589 45.701 45.100 0.020 0.000 0.742 236 G HN 0.420 nan 8.290 nan 0.000 0.577 237 E N 0.218 120.429 120.200 0.019 0.000 2.158 237 E HA 0.244 4.594 4.350 -0.000 0.000 0.191 237 E C 2.692 179.306 176.600 0.024 0.000 0.982 237 E CA 0.911 57.324 56.400 0.021 0.000 0.823 237 E CB -0.295 29.417 29.700 0.020 0.000 0.766 237 E HN 0.294 nan 8.360 nan 0.000 0.468 238 A N 0.719 123.553 122.820 0.023 0.000 1.873 238 A HA -0.010 4.310 4.320 -0.000 0.000 0.215 238 A C 2.398 179.996 177.584 0.024 0.000 1.186 238 A CA 1.732 53.783 52.037 0.025 0.000 0.616 238 A CB -0.975 18.038 19.000 0.021 0.000 0.823 238 A HN 0.312 nan 8.150 nan 0.000 0.442 239 A N -0.061 122.771 122.820 0.019 0.000 1.892 239 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 239 A C 2.247 179.841 177.584 0.017 0.000 1.188 239 A CA 1.879 53.923 52.037 0.013 0.000 0.631 239 A CB -0.561 18.445 19.000 0.010 0.000 0.822 239 A HN 0.538 nan 8.150 nan 0.000 0.447 240 R N -0.858 119.655 120.500 0.021 0.000 2.152 240 R HA -0.065 4.275 4.340 -0.000 0.000 0.232 240 R C 2.426 178.754 176.300 0.047 0.000 1.117 240 R CA 1.026 57.144 56.100 0.029 0.000 0.981 240 R CB -0.382 29.933 30.300 0.025 0.000 0.870 240 R HN 0.568 nan 8.270 nan 0.000 0.451 241 A N 0.853 123.701 122.820 0.046 0.000 1.855 241 A HA -0.199 4.121 4.320 -0.000 0.000 0.215 241 A C 1.989 179.618 177.584 0.074 0.000 1.191 241 A CA 1.322 53.395 52.037 0.060 0.000 0.613 241 A CB -0.447 18.583 19.000 0.050 0.000 0.829 241 A HN 0.348 nan 8.150 nan 0.000 0.442 242 E N -0.257 119.979 120.200 0.060 0.000 2.085 242 E HA -0.153 4.197 4.350 -0.000 0.000 0.194 242 E C 2.060 178.716 176.600 0.094 0.000 0.994 242 E CA 1.098 57.538 56.400 0.066 0.000 0.801 242 E CB -0.220 29.499 29.700 0.031 0.000 0.743 242 E HN 0.544 nan 8.360 nan 0.000 0.453 243 A N 1.025 123.888 122.820 0.071 0.000 1.968 243 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 243 A C 2.104 179.797 177.584 0.183 0.000 1.169 243 A CA 1.075 53.171 52.037 0.098 0.000 0.638 243 A CB -0.408 18.611 19.000 0.033 0.000 0.812 243 A HN 0.172 nan 8.150 nan 0.000 0.446 244 R N -0.132 120.456 120.500 0.147 0.000 2.083 244 R HA -0.131 4.209 4.340 -0.000 0.000 0.237 244 R C 1.840 178.273 176.300 0.220 0.000 1.137 244 R CA 2.062 58.261 56.100 0.166 0.000 0.951 244 R CB -0.394 29.987 30.300 0.134 0.000 0.851 244 R HN 0.315 nan 8.270 nan 0.000 0.434 245 V N 0.169 120.205 119.914 0.203 0.000 2.515 245 V HA -0.226 3.894 4.120 -0.000 0.000 0.250 245 V C 1.956 178.193 176.094 0.238 0.000 1.058 245 V CA 1.623 64.044 62.300 0.201 0.000 1.064 245 V CB -0.780 31.137 31.823 0.158 0.000 0.675 245 V HN 0.381 nan 8.190 nan 0.000 0.461 246 Y N 0.554 120.943 120.300 0.149 0.000 2.097 246 Y HA -0.217 4.333 4.550 -0.000 0.000 0.282 246 Y C 2.167 178.244 175.900 0.295 0.000 1.152 246 Y CA 1.643 59.853 58.100 0.182 0.000 1.136 246 Y CB -0.158 38.360 38.460 0.096 0.000 0.975 246 Y HN 0.119 nan 8.280 nan 0.000 0.498 247 L N 0.570 122.006 121.223 0.356 0.000 2.313 247 L HA -0.084 4.256 4.340 -0.000 0.000 0.214 247 L C 2.206 179.322 176.870 0.411 0.000 1.119 247 L CA 1.542 56.631 54.840 0.415 0.000 0.809 247 L CB -1.615 40.693 42.059 0.415 0.000 0.933 247 L HN 0.298 nan 8.230 nan 0.000 0.449 248 E N 0.775 121.183 120.200 0.347 0.000 2.119 248 E HA -0.331 4.019 4.350 -0.000 0.000 0.221 248 E C 2.166 178.973 176.600 0.344 0.000 1.062 248 E CA 2.469 59.102 56.400 0.389 0.000 0.894 248 E CB -0.148 29.697 29.700 0.242 0.000 0.785 248 E HN 0.530 nan 8.360 nan 0.000 0.472 249 E N -1.581 118.739 120.200 0.200 0.000 2.112 249 E HA -0.132 4.218 4.350 -0.000 0.000 0.190 249 E C 1.952 178.639 176.600 0.144 0.000 0.979 249 E CA 0.714 57.184 56.400 0.118 0.000 0.814 249 E CB -0.312 29.402 29.700 0.023 0.000 0.762 249 E HN 0.413 nan 8.360 nan 0.000 0.460 250 F N 0.878 120.865 119.950 0.061 0.000 2.126 250 F HA -0.224 4.302 4.527 -0.000 0.000 0.299 250 F C 1.860 177.800 175.800 0.233 0.000 1.096 250 F CA 1.345 59.409 58.000 0.107 0.000 1.255 250 F CB -0.303 38.850 39.000 0.254 0.000 0.997 250 F HN -0.126 nan 8.300 nan 0.000 0.479 251 V N 0.493 120.561 119.914 0.257 0.000 2.515 251 V HA -0.236 3.884 4.120 -0.000 0.000 0.250 251 V C 2.513 178.732 176.094 0.209 0.000 1.058 251 V CA 2.097 64.528 62.300 0.218 0.000 1.064 251 V CB -0.738 31.244 31.823 0.265 0.000 0.675 251 V HN 0.285 nan 8.190 nan 0.000 0.461 252 R N -0.466 120.164 120.500 0.217 0.000 2.093 252 R HA -0.081 4.259 4.340 -0.000 0.000 0.224 252 R C 2.459 178.759 176.300 -0.002 0.000 1.101 252 R CA 1.198 57.370 56.100 0.119 0.000 0.979 252 R CB -0.124 30.202 30.300 0.045 0.000 0.877 252 R HN 0.618 nan 8.270 nan 0.000 0.441 253 E N -0.176 119.985 120.200 -0.064 0.000 2.028 253 E HA -0.123 4.227 4.350 -0.000 0.000 0.191 253 E C 1.424 177.904 176.600 -0.200 0.000 0.988 253 E CA 1.477 57.811 56.400 -0.111 0.000 0.799 253 E CB 0.133 29.775 29.700 -0.097 0.000 0.755 253 E HN 0.145 nan 8.360 nan 0.000 0.447 254 S N -0.822 114.641 115.700 -0.394 0.000 2.439 254 S HA 0.003 4.473 4.470 -0.000 0.000 0.224 254 S C 0.169 174.375 174.600 -0.657 0.000 1.029 254 S CA 0.243 58.105 58.200 -0.562 0.000 0.946 254 S CB 0.071 62.766 63.200 -0.842 0.000 0.797 254 S HN 0.274 nan 8.310 nan 0.000 0.504 255 Y N 2.005 122.169 120.300 -0.227 0.000 2.696 255 Y HA 0.273 4.823 4.550 -0.000 0.000 0.378 255 Y C 1.602 177.482 175.900 -0.033 0.000 1.012 255 Y CA -0.960 57.073 58.100 -0.112 0.000 1.396 255 Y CB -0.308 38.088 38.460 -0.107 0.000 1.415 255 Y HN 0.200 nan 8.280 nan 0.000 0.569 256 S N -0.560 115.151 115.700 0.019 0.000 2.399 256 S HA -0.184 4.286 4.470 -0.000 0.000 0.231 256 S C 0.826 175.461 174.600 0.059 0.000 1.022 256 S CA 1.438 59.660 58.200 0.037 0.000 0.983 256 S CB -0.309 62.885 63.200 -0.010 0.000 0.803 256 S HN 0.649 nan 8.310 nan 0.000 0.480 257 N N 0.054 118.789 118.700 0.058 0.000 2.696 257 N HA 0.340 5.080 4.740 -0.000 0.000 0.308 257 N C -0.186 175.366 175.510 0.070 0.000 1.915 257 N CA -0.386 52.698 53.050 0.056 0.000 0.906 257 N CB 0.565 39.071 38.487 0.031 0.000 1.284 257 N HN 0.137 nan 8.380 nan 0.000 0.488 258 T N -0.844 113.765 114.554 0.093 0.000 3.098 258 T HA 0.149 4.499 4.350 -0.000 0.000 0.246 258 T C -0.850 173.882 174.700 0.054 0.000 0.983 258 T CA 0.520 62.665 62.100 0.074 0.000 1.094 258 T CB 0.196 69.114 68.868 0.082 0.000 1.035 258 T HN 0.546 nan 8.240 nan 0.000 0.456 259 D N -0.824 119.623 120.400 0.079 0.000 4.293 259 D HA -0.092 4.548 4.640 -0.000 0.000 0.180 259 D C -0.011 176.355 176.300 0.111 0.000 1.264 259 D CA -0.190 53.865 54.000 0.091 0.000 1.554 259 D CB -0.964 39.867 40.800 0.052 0.000 2.429 259 D HN -0.012 nan 8.370 nan 0.000 0.601 260 F N 3.437 123.404 119.950 0.028 0.000 2.027 260 F HA -0.174 4.353 4.527 -0.000 0.000 0.297 260 F C 2.110 177.929 175.800 0.030 0.000 1.129 260 F CA 2.077 60.099 58.000 0.035 0.000 1.195 260 F CB 0.041 39.064 39.000 0.038 0.000 0.960 260 F HN 0.496 nan 8.300 nan 0.000 0.485 261 E N 0.241 120.496 120.200 0.092 0.000 2.130 261 E HA -0.309 4.041 4.350 -0.000 0.000 0.196 261 E C 2.398 178.942 176.600 -0.093 0.000 0.998 261 E CA 1.777 58.171 56.400 -0.010 0.000 0.806 261 E CB -1.107 28.643 29.700 0.084 0.000 0.738 261 E HN 0.729 nan 8.360 nan 0.000 0.459 262 Q N 1.535 121.294 119.800 -0.069 0.000 1.967 262 Q HA -0.163 4.177 4.340 -0.000 0.000 0.202 262 Q C 2.130 178.052 176.000 -0.130 0.000 0.985 262 Q CA 2.275 58.033 55.803 -0.075 0.000 0.839 262 Q CB -0.734 27.975 28.738 -0.048 0.000 0.906 262 Q HN 0.160 nan 8.270 nan 0.000 0.423 263 K N -0.300 119.996 120.400 -0.174 0.000 2.032 263 K HA -0.130 4.190 4.320 -0.000 0.000 0.209 263 K C 2.077 178.537 176.600 -0.234 0.000 1.048 263 K CA 2.095 58.244 56.287 -0.231 0.000 0.927 263 K CB -0.366 31.964 32.500 -0.284 0.000 0.712 263 K HN 0.472 nan 8.250 nan 0.000 0.441 264 M N -0.111 119.285 119.600 -0.340 0.000 2.159 264 M HA 0.003 4.483 4.480 -0.000 0.000 0.263 264 M C 1.840 178.054 176.300 -0.143 0.000 1.063 264 M CA 2.155 57.280 55.300 -0.293 0.000 1.110 264 M CB -0.899 31.382 32.600 -0.532 0.000 1.374 264 M HN 0.218 nan 8.290 nan 0.000 0.411 265 G N -0.886 107.835 108.800 -0.132 0.000 2.422 265 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.218 265 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.218 265 G C 1.492 176.357 174.900 -0.059 0.000 1.140 265 G CA 0.911 45.969 45.100 -0.071 0.000 0.775 265 G HN 0.627 nan 8.290 nan 0.000 0.545 266 E N -0.018 120.135 120.200 -0.079 0.000 2.060 266 E HA 0.034 4.384 4.350 -0.000 0.000 0.189 266 E C 2.519 179.090 176.600 -0.048 0.000 0.974 266 E CA 0.061 56.419 56.400 -0.070 0.000 0.808 266 E CB -0.160 29.481 29.700 -0.097 0.000 0.768 266 E HN 0.384 nan 8.360 nan 0.000 0.453 267 L N 1.011 122.207 121.223 -0.045 0.000 2.043 267 L HA -0.227 4.113 4.340 -0.000 0.000 0.212 267 L C 2.638 179.537 176.870 0.048 0.000 1.075 267 L CA 0.982 55.838 54.840 0.026 0.000 0.752 267 L CB -0.386 41.726 42.059 0.088 0.000 0.891 267 L HN 0.278 nan 8.230 nan 0.000 0.432 268 L N -0.656 120.581 121.223 0.023 0.000 2.141 268 L HA -0.158 4.182 4.340 -0.000 0.000 0.209 268 L C 2.673 179.547 176.870 0.007 0.000 1.094 268 L CA 1.536 56.389 54.840 0.022 0.000 0.763 268 L CB -0.372 41.695 42.059 0.014 0.000 0.908 268 L HN 0.417 nan 8.230 nan 0.000 0.437 269 S N -2.005 113.691 115.700 -0.005 0.000 2.492 269 S HA 0.012 4.482 4.470 -0.000 0.000 0.218 269 S C 1.536 176.127 174.600 -0.015 0.000 1.016 269 S CA -0.161 58.032 58.200 -0.012 0.000 0.916 269 S CB 0.067 63.257 63.200 -0.018 0.000 0.791 269 S HN 0.395 nan 8.310 nan 0.000 0.513 270 E N 1.284 121.477 120.200 -0.011 0.000 2.385 270 E HA 0.173 4.523 4.350 -0.000 0.000 0.194 270 E C 0.031 176.633 176.600 0.002 0.000 1.013 270 E CA -0.030 56.362 56.400 -0.013 0.000 0.866 270 E CB 0.078 29.765 29.700 -0.022 0.000 0.832 270 E HN 0.502 nan 8.360 nan 0.000 0.500 271 N N 0.630 119.342 118.700 0.020 0.000 2.495 271 N HA 0.196 4.936 4.740 -0.000 0.000 0.280 271 N C -0.362 175.142 175.510 -0.011 0.000 1.168 271 N CA -0.067 52.999 53.050 0.027 0.000 0.978 271 N CB 1.371 39.896 38.487 0.063 0.000 1.191 271 N HN -0.052 nan 8.380 nan 0.000 0.497 272 A N 2.227 125.029 122.820 -0.030 0.000 3.065 272 A HA 0.129 4.449 4.320 -0.000 0.000 0.262 272 A C 0.076 177.631 177.584 -0.049 0.000 1.901 272 A CA 0.181 52.190 52.037 -0.047 0.000 1.475 272 A CB -1.060 17.908 19.000 -0.053 0.000 0.984 272 A HN 0.385 nan 8.150 nan 0.000 0.618 273 I N 0.247 120.796 120.570 -0.035 0.000 2.441 273 I HA 0.745 4.914 4.170 -0.000 0.000 0.295 273 I C 0.794 176.901 176.117 -0.017 0.000 0.994 273 I CA 0.333 61.617 61.300 -0.027 0.000 1.144 273 I CB 0.750 38.740 38.000 -0.017 0.000 1.314 273 I HN 0.584 nan 8.210 nan 0.000 0.445 274 G N 4.914 113.710 108.800 -0.007 0.000 2.240 274 G HA2 0.001 3.961 3.960 -0.000 0.000 0.199 274 G HA3 0.001 3.961 3.960 -0.000 0.000 0.199 274 G C -0.326 174.584 174.900 0.017 0.000 1.342 274 G CA -0.125 44.976 45.100 0.002 0.000 1.145 274 G HN 0.730 nan 8.290 nan 0.000 0.477 275 T N -1.892 112.676 114.554 0.023 0.000 2.824 275 T HA 0.452 4.802 4.350 -0.000 0.000 0.277 275 T C 1.215 175.957 174.700 0.070 0.000 0.975 275 T CA 0.722 62.857 62.100 0.057 0.000 0.966 275 T CB 1.288 70.191 68.868 0.059 0.000 1.054 275 T HN 1.155 nan 8.240 nan 0.000 0.533 276 Y N 1.289 121.596 120.300 0.011 0.000 2.151 276 Y HA -0.162 4.388 4.550 -0.000 0.000 0.284 276 Y C 2.322 178.230 175.900 0.013 0.000 1.166 276 Y CA 2.230 60.339 58.100 0.015 0.000 1.163 276 Y CB -0.526 37.943 38.460 0.015 0.000 0.974 276 Y HN 0.770 nan 8.280 nan 0.000 0.511 277 E N 0.346 120.539 120.200 -0.013 0.000 2.047 277 E HA -0.173 4.177 4.350 -0.000 0.000 0.191 277 E C 2.082 178.615 176.600 -0.113 0.000 0.987 277 E CA 1.870 58.223 56.400 -0.078 0.000 0.799 277 E CB -0.267 29.451 29.700 0.030 0.000 0.752 277 E HN 0.652 nan 8.360 nan 0.000 0.449 278 E N 0.333 120.495 120.200 -0.065 0.000 2.051 278 E HA -0.187 4.163 4.350 -0.000 0.000 0.192 278 E C 2.144 178.695 176.600 -0.082 0.000 0.991 278 E CA 1.241 57.607 56.400 -0.056 0.000 0.799 278 E CB -0.269 29.415 29.700 -0.027 0.000 0.748 278 E HN 0.129 nan 8.360 nan 0.000 0.449 279 S N 0.332 115.973 115.700 -0.098 0.000 2.365 279 S HA -0.212 4.258 4.470 -0.000 0.000 0.225 279 S C 2.116 176.632 174.600 -0.139 0.000 1.039 279 S CA 2.058 60.196 58.200 -0.103 0.000 1.033 279 S CB -0.452 62.692 63.200 -0.095 0.000 0.887 279 S HN 0.237 nan 8.310 nan 0.000 0.447 280 T N 1.168 115.576 114.554 -0.243 0.000 2.777 280 T HA -0.062 4.288 4.350 -0.000 0.000 0.266 280 T C 1.947 176.563 174.700 -0.140 0.000 1.040 280 T CA 1.531 63.480 62.100 -0.251 0.000 1.141 280 T CB -0.504 68.095 68.868 -0.449 0.000 0.868 280 T HN 0.409 nan 8.240 nan 0.000 0.444 281 Q N 1.708 121.436 119.800 -0.121 0.000 2.020 281 Q HA 0.031 4.371 4.340 -0.000 0.000 0.202 281 Q C 2.396 178.359 176.000 -0.061 0.000 0.982 281 Q CA 2.039 57.796 55.803 -0.077 0.000 0.838 281 Q CB -0.966 27.735 28.738 -0.062 0.000 0.899 281 Q HN 0.483 nan 8.270 nan 0.000 0.423 282 A N 0.292 123.076 122.820 -0.059 0.000 1.986 282 A HA -0.156 4.164 4.320 -0.000 0.000 0.220 282 A C 2.261 179.820 177.584 -0.041 0.000 1.171 282 A CA 2.182 54.191 52.037 -0.046 0.000 0.640 282 A CB -1.167 17.809 19.000 -0.041 0.000 0.811 282 A HN 0.529 nan 8.150 nan 0.000 0.451 283 A N -0.287 122.508 122.820 -0.043 0.000 1.858 283 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 283 A C 2.240 179.809 177.584 -0.025 0.000 1.190 283 A CA 1.543 53.565 52.037 -0.025 0.000 0.617 283 A CB -0.487 18.506 19.000 -0.012 0.000 0.827 283 A HN 0.553 nan 8.150 nan 0.000 0.443 284 R N -0.623 119.860 120.500 -0.029 0.000 2.083 284 R HA -0.115 4.225 4.340 -0.000 0.000 0.237 284 R C 2.059 178.334 176.300 -0.041 0.000 1.137 284 R CA 1.575 57.658 56.100 -0.028 0.000 0.951 284 R CB -0.713 29.569 30.300 -0.029 0.000 0.851 284 R HN 0.393 nan 8.270 nan 0.000 0.434 285 V N 1.088 120.975 119.914 -0.045 0.000 2.287 285 V HA -0.296 3.824 4.120 -0.000 0.000 0.248 285 V C 2.474 178.529 176.094 -0.065 0.000 1.053 285 V CA 2.082 64.350 62.300 -0.052 0.000 1.027 285 V CB -0.855 30.939 31.823 -0.049 0.000 0.646 285 V HN 0.454 nan 8.190 nan 0.000 0.447 286 A N -0.142 122.641 122.820 -0.062 0.000 1.933 286 A HA -0.170 4.149 4.320 -0.000 0.000 0.218 286 A C 2.150 179.671 177.584 -0.105 0.000 1.175 286 A CA 2.028 54.019 52.037 -0.077 0.000 0.628 286 A CB -0.576 18.395 19.000 -0.048 0.000 0.814 286 A HN 0.560 nan 8.150 nan 0.000 0.444 287 I N -0.634 119.887 120.570 -0.081 0.000 2.439 287 I HA -0.181 3.989 4.170 -0.000 0.000 0.251 287 I C 2.306 178.362 176.117 -0.102 0.000 1.139 287 I CA 1.094 62.340 61.300 -0.090 0.000 1.438 287 I CB -0.384 37.580 38.000 -0.059 0.000 1.085 287 I HN 0.398 nan 8.210 nan 0.000 0.427 288 E N 0.264 120.412 120.200 -0.088 0.000 2.152 288 E HA -0.159 4.191 4.350 -0.000 0.000 0.192 288 E C 2.308 178.842 176.600 -0.110 0.000 0.983 288 E CA 1.168 57.517 56.400 -0.084 0.000 0.818 288 E CB -0.095 29.567 29.700 -0.065 0.000 0.758 288 E HN 0.523 nan 8.360 nan 0.000 0.467 289 C N 0.402 119.623 119.300 -0.132 0.000 2.432 289 C HA -0.090 4.370 4.460 -0.000 0.000 0.280 289 C C 2.792 177.640 174.990 -0.237 0.000 1.353 289 C CA 0.771 59.694 59.018 -0.158 0.000 1.766 289 C CB -0.886 26.764 27.740 -0.152 0.000 1.924 289 C HN 0.686 nan 8.230 nan 0.000 0.509 290 C N -1.682 117.421 119.300 -0.329 0.000 3.403 290 C HA 0.571 5.031 4.460 -0.000 0.000 0.317 290 C C 1.688 176.499 174.990 -0.299 0.000 1.346 290 C CA 0.247 58.935 59.018 -0.549 0.000 1.743 290 C CB -1.123 25.856 27.740 -1.268 0.000 2.308 290 C HN 0.739 nan 8.230 nan 0.000 0.675 291 G N 1.638 110.338 108.800 -0.166 0.000 2.246 291 G HA2 0.179 4.139 3.960 -0.000 0.000 0.273 291 G HA3 0.179 4.139 3.960 -0.000 0.000 0.273 291 G C 0.174 175.078 174.900 0.007 0.000 1.055 291 G CA 0.434 45.497 45.100 -0.062 0.000 0.851 291 G HN 1.511 nan 8.290 nan 0.000 0.500 292 A N -0.648 122.164 122.820 -0.013 0.000 2.388 292 A HA 0.836 5.156 4.320 -0.000 0.000 0.257 292 A C 1.367 178.933 177.584 -0.029 0.000 1.095 292 A CA 0.857 52.931 52.037 0.063 0.000 0.791 292 A CB 0.947 19.976 19.000 0.049 0.000 1.029 292 A HN 1.789 nan 8.150 nan 0.000 0.489 293 A N 1.439 124.228 122.820 -0.051 0.000 2.140 293 A HA 0.327 4.647 4.320 -0.000 0.000 0.209 293 A C 0.169 177.647 177.584 -0.176 0.000 1.181 293 A CA 0.443 52.417 52.037 -0.105 0.000 0.824 293 A CB 0.149 19.090 19.000 -0.099 0.000 0.879 293 A HN 0.706 nan 8.150 nan 0.000 0.480 294 D N -0.709 119.582 120.400 -0.182 0.000 2.350 294 D HA 0.525 5.164 4.640 -0.000 0.000 0.245 294 D C -1.407 174.746 176.300 -0.245 0.000 1.036 294 D CA -0.158 53.686 54.000 -0.259 0.000 0.848 294 D CB 2.232 42.902 40.800 -0.216 0.000 1.307 294 D HN 0.082 nan 8.370 nan 0.000 0.469 295 L N 1.923 122.948 121.223 -0.329 0.000 2.349 295 L HA 0.457 4.797 4.340 -0.000 0.000 0.278 295 L C -1.625 175.232 176.870 -0.023 0.000 0.996 295 L CA -0.462 54.273 54.840 -0.174 0.000 0.825 295 L CB 1.178 43.122 42.059 -0.192 0.000 1.243 295 L HN 0.296 nan 8.230 nan 0.000 0.412 296 L N 6.105 127.335 121.223 0.012 0.000 2.287 296 L HA 0.584 4.924 4.340 -0.000 0.000 0.287 296 L C -0.350 176.637 176.870 0.194 0.000 1.022 296 L CA -0.252 54.652 54.840 0.107 0.000 0.814 296 L CB 1.553 43.633 42.059 0.033 0.000 1.217 296 L HN 0.645 nan 8.230 nan 0.000 0.420 297 M N 2.006 121.636 119.600 0.049 0.000 2.598 297 M HA 0.434 4.914 4.480 -0.000 0.000 0.317 297 M C -0.238 175.538 176.300 -0.873 0.000 1.179 297 M CA -0.317 54.785 55.300 -0.331 0.000 0.936 297 M CB 2.289 34.547 32.600 -0.571 0.000 1.713 297 M HN 0.445 nan 8.290 nan 0.000 0.460 298 S N 0.893 115.877 115.700 -1.194 0.000 2.596 298 S HA 0.570 5.040 4.470 -0.000 0.000 0.318 298 S C -0.645 173.327 174.600 -1.047 0.000 1.097 298 S CA -0.646 56.737 58.200 -1.363 0.000 1.080 298 S CB 0.307 62.489 63.200 -1.696 0.000 0.991 298 S HN 0.590 nan 8.310 nan 0.000 0.471 299 F N 2.411 122.063 119.950 -0.496 0.000 2.639 299 F HA 0.354 4.881 4.527 -0.000 0.000 0.302 299 F C 1.674 177.257 175.800 -0.362 0.000 1.097 299 F CA -0.370 57.418 58.000 -0.353 0.000 1.294 299 F CB 0.119 38.975 39.000 -0.239 0.000 1.027 299 F HN 0.560 nan 8.300 nan 0.000 0.550 300 E N 0.363 120.360 120.200 -0.339 0.000 2.333 300 E HA -0.166 4.184 4.350 -0.000 0.000 0.198 300 E C 2.176 178.445 176.600 -0.551 0.000 1.007 300 E CA 1.337 57.535 56.400 -0.336 0.000 0.845 300 E CB -0.115 29.412 29.700 -0.289 0.000 0.766 300 E HN 0.391 nan 8.360 nan 0.000 0.507 301 S N 0.163 115.364 115.700 -0.831 0.000 2.515 301 S HA -0.021 4.448 4.470 -0.000 0.000 0.231 301 S C 1.011 175.406 174.600 -0.342 0.000 0.987 301 S CA 0.189 57.835 58.200 -0.924 0.000 0.936 301 S CB -0.124 62.533 63.200 -0.904 0.000 0.766 301 S HN 0.080 nan 8.310 nan 0.000 0.528 302 M N 2.125 121.593 119.600 -0.220 0.000 2.108 302 M HA 0.265 4.745 4.480 -0.000 0.000 0.347 302 M C 0.892 177.155 176.300 -0.062 0.000 1.326 302 M CA -0.092 55.150 55.300 -0.097 0.000 1.126 302 M CB 0.879 33.445 32.600 -0.058 0.000 1.606 302 M HN 0.258 nan 8.290 nan 0.000 0.462 303 E N 1.001 121.185 120.200 -0.027 0.000 2.072 303 E HA -0.132 4.218 4.350 -0.000 0.000 0.191 303 E C 0.123 176.719 176.600 -0.007 0.000 0.985 303 E CA 0.783 57.183 56.400 -0.001 0.000 0.801 303 E CB 0.156 29.870 29.700 0.024 0.000 0.750 303 E HN 0.613 nan 8.360 nan 0.000 0.452 304 D N 0.496 120.889 120.400 -0.012 0.000 2.363 304 D HA 0.010 4.650 4.640 -0.000 0.000 0.263 304 D C 0.918 177.200 176.300 -0.031 0.000 1.258 304 D CA 0.435 54.425 54.000 -0.017 0.000 0.907 304 D CB 1.089 41.880 40.800 -0.015 0.000 1.107 304 D HN 0.022 nan 8.370 nan 0.000 0.495 305 K N 3.428 123.808 120.400 -0.035 0.000 2.147 305 K HA -0.079 4.241 4.320 -0.000 0.000 0.205 305 K C 1.976 178.532 176.600 -0.074 0.000 1.049 305 K CA 1.643 57.897 56.287 -0.054 0.000 0.936 305 K CB -0.770 31.697 32.500 -0.055 0.000 0.722 305 K HN 0.589 nan 8.250 nan 0.000 0.446 306 A N 0.530 123.313 122.820 -0.061 0.000 1.855 306 A HA -0.228 4.092 4.320 -0.000 0.000 0.215 306 A C 2.383 179.931 177.584 -0.060 0.000 1.191 306 A CA 1.954 53.952 52.037 -0.065 0.000 0.613 306 A CB -0.484 18.488 19.000 -0.046 0.000 0.829 306 A HN 0.695 nan 8.150 nan 0.000 0.442 307 Q N -0.789 118.984 119.800 -0.044 0.000 2.020 307 Q HA -0.289 4.051 4.340 -0.000 0.000 0.202 307 Q C 2.357 178.329 176.000 -0.048 0.000 0.982 307 Q CA 2.037 57.819 55.803 -0.035 0.000 0.838 307 Q CB -0.239 28.486 28.738 -0.021 0.000 0.899 307 Q HN 0.794 nan 8.270 nan 0.000 0.423 308 Q N 0.201 119.967 119.800 -0.057 0.000 2.077 308 Q HA -0.251 4.089 4.340 -0.000 0.000 0.206 308 Q C 2.206 178.124 176.000 -0.136 0.000 0.989 308 Q CA 1.795 57.550 55.803 -0.079 0.000 0.853 308 Q CB -0.153 28.545 28.738 -0.066 0.000 0.907 308 Q HN 0.262 nan 8.270 nan 0.000 0.418 309 R N -0.506 119.919 120.500 -0.125 0.000 2.115 309 R HA -0.112 4.228 4.340 -0.000 0.000 0.230 309 R C 2.033 178.289 176.300 -0.073 0.000 1.111 309 R CA 1.032 57.056 56.100 -0.128 0.000 0.976 309 R CB -0.208 29.963 30.300 -0.215 0.000 0.870 309 R HN 0.327 nan 8.270 nan 0.000 0.445 310 A N 0.399 123.179 122.820 -0.067 0.000 1.855 310 A HA -0.098 4.221 4.320 -0.000 0.000 0.215 310 A C 2.234 179.794 177.584 -0.040 0.000 1.191 310 A CA 1.503 53.516 52.037 -0.040 0.000 0.613 310 A CB -0.645 18.335 19.000 -0.034 0.000 0.829 310 A HN 0.201 nan 8.150 nan 0.000 0.442 311 V N 0.297 120.180 119.914 -0.052 0.000 2.392 311 V HA -0.278 3.842 4.120 -0.000 0.000 0.249 311 V C 2.408 178.429 176.094 -0.122 0.000 1.059 311 V CA 2.003 64.285 62.300 -0.029 0.000 1.051 311 V CB -0.665 31.169 31.823 0.018 0.000 0.658 311 V HN 0.557 nan 8.190 nan 0.000 0.455 312 I N -0.162 120.228 120.570 -0.299 0.000 2.252 312 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 312 I C 2.277 178.367 176.117 -0.045 0.000 1.102 312 I CA 1.548 62.602 61.300 -0.410 0.000 1.385 312 I CB -0.450 37.264 38.000 -0.475 0.000 1.064 312 I HN 0.305 nan 8.210 nan 0.000 0.414 313 D N 0.348 120.750 120.400 0.004 0.000 2.178 313 D HA -0.129 4.511 4.640 -0.000 0.000 0.201 313 D C 2.273 178.573 176.300 -0.000 0.000 0.980 313 D CA 1.006 55.026 54.000 0.033 0.000 0.842 313 D CB -0.022 40.806 40.800 0.046 0.000 0.948 313 D HN 0.140 nan 8.370 nan 0.000 0.472 314 V N 0.181 120.097 119.914 0.002 0.000 2.283 314 V HA -0.171 3.949 4.120 -0.000 0.000 0.243 314 V C 2.646 178.756 176.094 0.026 0.000 1.039 314 V CA 0.808 63.113 62.300 0.008 0.000 1.016 314 V CB -0.332 31.506 31.823 0.026 0.000 0.650 314 V HN 0.036 nan 8.190 nan 0.000 0.449 315 V N 0.931 120.883 119.914 0.064 0.000 2.324 315 V HA -0.336 3.783 4.120 -0.000 0.000 0.250 315 V C 2.348 178.340 176.094 -0.170 0.000 1.060 315 V CA 2.675 64.992 62.300 0.029 0.000 1.042 315 V CB -1.011 30.942 31.823 0.217 0.000 0.650 315 V HN 0.717 nan 8.190 nan 0.000 0.450 316 N N 0.254 118.864 118.700 -0.150 0.000 2.166 316 N HA -0.134 4.606 4.740 -0.000 0.000 0.186 316 N C 1.690 177.060 175.510 -0.233 0.000 1.019 316 N CA 1.589 54.440 53.050 -0.332 0.000 0.856 316 N CB -0.290 38.082 38.487 -0.192 0.000 0.993 316 N HN 0.431 nan 8.380 nan 0.000 0.426 317 A N 0.388 123.130 122.820 -0.130 0.000 1.898 317 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 317 A C 2.007 179.525 177.584 -0.110 0.000 1.181 317 A CA 1.433 53.404 52.037 -0.111 0.000 0.620 317 A CB -0.672 18.284 19.000 -0.073 0.000 0.819 317 A HN 0.375 nan 8.150 nan 0.000 0.442 318 N N 0.297 118.969 118.700 -0.046 0.000 2.223 318 N HA -0.092 4.648 4.740 -0.000 0.000 0.185 318 N C 1.514 177.046 175.510 0.037 0.000 1.016 318 N CA 1.376 54.479 53.050 0.089 0.000 0.863 318 N CB -0.465 38.119 38.487 0.161 0.000 0.983 318 N HN 0.602 nan 8.380 nan 0.000 0.429 319 I N -0.195 120.261 120.570 -0.191 0.000 2.394 319 I HA -0.163 4.007 4.170 -0.000 0.000 0.251 319 I C 1.850 177.923 176.117 -0.073 0.000 1.136 319 I CA 0.638 61.807 61.300 -0.218 0.000 1.425 319 I CB -0.114 37.597 38.000 -0.483 0.000 1.079 319 I HN -0.071 nan 8.210 nan 0.000 0.425 320 V N 0.983 120.814 119.914 -0.139 0.000 2.346 320 V HA -0.202 3.918 4.120 -0.000 0.000 0.244 320 V C 2.393 178.382 176.094 -0.174 0.000 1.037 320 V CA 1.690 63.911 62.300 -0.131 0.000 1.029 320 V CB -0.521 31.218 31.823 -0.141 0.000 0.663 320 V HN 0.354 nan 8.190 nan 0.000 0.454 321 K N -0.613 119.605 120.400 -0.303 0.000 2.001 321 K HA -0.113 4.207 4.320 -0.000 0.000 0.208 321 K C 1.921 178.160 176.600 -0.602 0.000 1.048 321 K CA 1.787 57.739 56.287 -0.558 0.000 0.932 321 K CB -0.214 31.712 32.500 -0.958 0.000 0.715 321 K HN 0.520 nan 8.250 nan 0.000 0.437 322 Y N -1.168 119.117 120.300 -0.025 0.000 2.449 322 Y HA 0.122 4.672 4.550 -0.000 0.000 0.254 322 Y C 0.483 176.205 175.900 -0.296 0.000 1.140 322 Y CA 0.240 58.263 58.100 -0.128 0.000 1.272 322 Y CB 0.318 38.692 38.460 -0.142 0.000 1.114 322 Y HN 0.112 nan 8.280 nan 0.000 0.525 323 H N -1.641 117.480 119.070 0.084 0.000 2.562 323 H HA 0.424 4.980 4.556 -0.000 0.000 0.249 323 H C 0.037 175.389 175.328 0.041 0.000 1.195 323 H CA -0.364 55.742 56.048 0.096 0.000 0.938 323 H CB 0.556 30.427 29.762 0.182 0.000 1.891 323 H HN -0.064 nan 8.280 nan 0.000 0.595 324 S N 0.000 115.740 115.700 0.066 0.000 2.498 324 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 324 S CA 0.000 58.218 58.200 0.030 0.000 1.107 324 S CB 0.000 63.192 63.200 -0.014 0.000 0.593 324 S HN 0.000 nan 8.310 nan 0.000 0.517