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 2uu7_1_H DATA FIRST_RESID 3 DATA SEQUENCE TSASSHLNKG IKQVYMSLPQ GEKVQAMYIW IDGTGEGLRC KTRTLDSEPK DATA SEQUENCE GVEELPEWNF DGSSTFQSEG SNSDMYLVPA AMFRDPFRKD PNKLVFCEVF DATA SEQUENCE KYNRKPAETN LRHTCKRIMD MVSNQHPWFG MEQEYTLMGT DGHPFGWPSN DATA SEQUENCE GFPGPQGPYY CGVGADKAYG RDIVEAHYRA CLYAGIKIAG TNAEVMPAQW DATA SEQUENCE EFQIGPCEGI DMGDHLWVAR FILHRVCEDF GVIATFDPKP IPGNWNGAGC DATA SEQUENCE HTNFSTKAMR EENGLKYIEE SIEKLSKRHQ YHIRAYDPKG GLDNARRLTG DATA SEQUENCE FHETSNINDF SAGVANRGAS IRIPRTVGQE KKGYFEDRRP SANCDPFSVT DATA SEQUENCE EALIRTCLLN ETGDEPFQYK 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.751 174.700 0.085 0.000 1.109 3 T CA 0.000 62.199 62.100 0.164 0.000 1.349 3 T CB 0.000 68.953 68.868 0.141 0.000 0.612 4 S N 1.695 117.354 115.700 -0.068 0.000 2.572 4 S HA 0.650 5.120 4.470 0.000 0.000 0.279 4 S C 1.841 176.361 174.600 -0.135 0.000 1.341 4 S CA 0.062 58.211 58.200 -0.085 0.000 1.043 4 S CB 1.156 64.290 63.200 -0.109 0.000 0.887 4 S HN 0.786 nan 8.310 nan 0.000 0.516 5 A N 3.598 126.419 122.820 0.003 0.000 1.940 5 A HA -0.026 4.294 4.320 0.000 0.000 0.219 5 A C 2.363 179.943 177.584 -0.007 0.000 1.176 5 A CA 1.951 54.041 52.037 0.088 0.000 0.631 5 A CB -1.428 17.611 19.000 0.065 0.000 0.814 5 A HN 0.982 nan 8.150 nan 0.000 0.446 6 S N 0.532 116.188 115.700 -0.074 0.000 2.423 6 S HA -0.122 4.348 4.470 0.000 0.000 0.231 6 S C 2.127 176.643 174.600 -0.140 0.000 1.014 6 S CA 1.338 59.485 58.200 -0.088 0.000 0.965 6 S CB -0.400 62.741 63.200 -0.098 0.000 0.785 6 S HN 0.902 nan 8.310 nan 0.000 0.495 7 S N 1.662 117.215 115.700 -0.245 0.000 2.447 7 S HA -0.105 4.365 4.470 0.000 0.000 0.233 7 S C 1.333 175.757 174.600 -0.295 0.000 1.006 7 S CA 0.642 58.665 58.200 -0.295 0.000 0.957 7 S CB -0.589 62.412 63.200 -0.333 0.000 0.773 7 S HN 0.614 nan 8.310 nan 0.000 0.507 8 H N 0.853 119.914 119.070 -0.014 0.000 2.548 8 H HA 0.389 4.945 4.556 0.000 0.000 0.265 8 H C 0.647 175.968 175.328 -0.012 0.000 0.969 8 H CA -0.121 55.924 56.048 -0.005 0.000 1.155 8 H CB -0.235 29.527 29.762 0.001 0.000 1.394 8 H HN 0.396 nan 8.280 nan 0.000 0.570 9 L N 1.615 122.862 121.223 0.040 0.000 2.473 9 L HA -0.021 4.319 4.340 0.000 0.000 0.268 9 L C 1.350 178.229 176.870 0.015 0.000 1.215 9 L CA -0.131 54.722 54.840 0.022 0.000 0.823 9 L CB 0.336 42.389 42.059 -0.011 0.000 1.099 9 L HN 0.132 nan 8.230 nan 0.000 0.483 10 N N 1.933 120.645 118.700 0.020 0.000 2.416 10 N HA -0.048 4.692 4.740 0.000 0.000 0.271 10 N C 0.513 176.028 175.510 0.009 0.000 1.245 10 N CA -0.009 53.053 53.050 0.020 0.000 0.940 10 N CB 0.823 39.326 38.487 0.027 0.000 1.175 10 N HN 0.434 nan 8.380 nan 0.000 0.483 11 K N 2.927 123.323 120.400 -0.006 0.000 2.217 11 K HA -0.006 4.314 4.320 0.000 0.000 0.202 11 K C 1.711 178.308 176.600 -0.005 0.000 1.051 11 K CA 0.610 56.882 56.287 -0.024 0.000 0.952 11 K CB -0.532 31.933 32.500 -0.058 0.000 0.736 11 K HN 0.666 nan 8.250 nan 0.000 0.453 12 G N 1.215 110.018 108.800 0.005 0.000 2.432 12 G HA2 -0.204 3.756 3.960 0.000 0.000 0.219 12 G HA3 -0.204 3.756 3.960 0.000 0.000 0.219 12 G C 1.661 176.578 174.900 0.028 0.000 1.135 12 G CA 0.393 45.499 45.100 0.009 0.000 0.767 12 G HN 0.220 nan 8.290 nan 0.000 0.550 13 I N 0.018 120.619 120.570 0.052 0.000 2.202 13 I HA -0.119 4.051 4.170 0.000 0.000 0.242 13 I C 2.749 178.990 176.117 0.207 0.000 1.091 13 I CA 1.184 62.551 61.300 0.112 0.000 1.368 13 I CB -0.178 37.899 38.000 0.129 0.000 1.058 13 I HN 0.111 nan 8.210 nan 0.000 0.410 14 K N 0.517 120.999 120.400 0.137 0.000 2.034 14 K HA -0.328 3.992 4.320 0.000 0.000 0.214 14 K C 2.239 178.918 176.600 0.132 0.000 1.051 14 K CA 1.991 58.354 56.287 0.127 0.000 0.931 14 K CB -0.161 32.353 32.500 0.022 0.000 0.715 14 K HN 0.100 nan 8.250 nan 0.000 0.446 15 Q N 0.857 120.694 119.800 0.062 0.000 2.096 15 Q HA -0.149 4.191 4.340 0.000 0.000 0.208 15 Q C 2.007 178.027 176.000 0.034 0.000 0.993 15 Q CA 1.832 57.655 55.803 0.033 0.000 0.862 15 Q CB -0.603 28.137 28.738 0.004 0.000 0.915 15 Q HN 0.227 nan 8.270 nan 0.000 0.416 16 V N -0.135 119.789 119.914 0.016 0.000 2.287 16 V HA -0.296 3.824 4.120 0.000 0.000 0.248 16 V C 1.932 177.973 176.094 -0.090 0.000 1.053 16 V CA 2.174 64.430 62.300 -0.075 0.000 1.027 16 V CB -0.698 31.021 31.823 -0.173 0.000 0.646 16 V HN 0.414 nan 8.190 nan 0.000 0.447 17 Y N -1.957 118.339 120.300 -0.007 0.000 2.373 17 Y HA -0.102 4.448 4.550 0.000 0.000 0.293 17 Y C 2.431 178.330 175.900 -0.001 0.000 1.129 17 Y CA 0.897 58.995 58.100 -0.003 0.000 1.226 17 Y CB -0.271 38.188 38.460 -0.003 0.000 1.000 17 Y HN 0.156 nan 8.280 nan 0.000 0.549 18 M N -0.636 119.055 119.600 0.152 0.000 2.476 18 M HA -0.057 4.423 4.480 0.000 0.000 0.262 18 M C 1.538 177.870 176.300 0.052 0.000 1.079 18 M CA 1.036 56.390 55.300 0.089 0.000 1.104 18 M CB -1.050 31.585 32.600 0.058 0.000 1.409 18 M HN 0.241 nan 8.290 nan 0.000 0.467 19 S N -0.727 114.993 115.700 0.034 0.000 2.583 19 S HA 0.331 4.801 4.470 0.000 0.000 0.239 19 S C 0.407 175.012 174.600 0.009 0.000 0.966 19 S CA -0.474 57.734 58.200 0.013 0.000 0.973 19 S CB -0.496 62.702 63.200 -0.003 0.000 0.794 19 S HN 0.308 nan 8.310 nan 0.000 0.463 20 L N 2.572 123.809 121.223 0.023 0.000 2.367 20 L HA 0.361 4.701 4.340 0.000 0.000 0.275 20 L C -2.247 174.639 176.870 0.028 0.000 1.129 20 L CA -1.959 52.893 54.840 0.021 0.000 0.839 20 L CB 0.008 42.092 42.059 0.042 0.000 1.133 20 L HN 0.046 nan 8.230 nan 0.000 0.453 21 P HA -0.027 nan 4.420 nan 0.000 0.263 21 P C 0.017 177.334 177.300 0.028 0.000 1.195 21 P CA -0.137 62.977 63.100 0.022 0.000 0.762 21 P CB 0.532 32.242 31.700 0.015 0.000 0.799 22 Q N 2.777 122.596 119.800 0.032 0.000 2.354 22 Q HA 0.184 4.524 4.340 0.000 0.000 0.203 22 Q C 0.809 176.827 176.000 0.031 0.000 0.933 22 Q CA 0.606 56.431 55.803 0.036 0.000 0.901 22 Q CB -0.018 28.746 28.738 0.043 0.000 1.007 22 Q HN 0.531 nan 8.270 nan 0.000 0.495 23 G N 1.125 109.940 108.800 0.026 0.000 2.548 23 G HA2 -0.290 3.670 3.960 0.000 0.000 0.208 23 G HA3 -0.290 3.670 3.960 0.000 0.000 0.208 23 G C -0.258 174.655 174.900 0.020 0.000 1.308 23 G CA -0.018 45.095 45.100 0.021 0.000 0.924 23 G HN 0.289 nan 8.290 nan 0.000 0.540 24 E N 0.507 120.717 120.200 0.016 0.000 2.230 24 E HA 0.062 4.412 4.350 0.000 0.000 0.192 24 E C 1.113 177.722 176.600 0.016 0.000 0.987 24 E CA 0.599 57.007 56.400 0.014 0.000 0.841 24 E CB 0.022 29.728 29.700 0.010 0.000 0.783 24 E HN 0.349 nan 8.360 nan 0.000 0.481 25 K N 1.069 121.480 120.400 0.017 0.000 2.276 25 K HA 0.224 4.544 4.320 0.000 0.000 0.259 25 K C -0.183 176.433 176.600 0.026 0.000 1.001 25 K CA 0.009 56.306 56.287 0.018 0.000 0.927 25 K CB 1.336 33.846 32.500 0.017 0.000 0.969 25 K HN -0.142 nan 8.250 nan 0.000 0.490 26 V N 1.716 121.647 119.914 0.028 0.000 2.760 26 V HA 0.168 4.288 4.120 0.000 0.000 0.309 26 V C -0.611 175.514 176.094 0.052 0.000 1.077 26 V CA -0.953 61.371 62.300 0.041 0.000 0.910 26 V CB 2.089 33.934 31.823 0.037 0.000 1.008 26 V HN 0.628 nan 8.190 nan 0.000 0.424 27 Q N 2.500 122.345 119.800 0.074 0.000 2.257 27 Q HA 0.767 5.107 4.340 0.000 0.000 0.255 27 Q C -0.346 175.732 176.000 0.130 0.000 0.920 27 Q CA -0.443 55.420 55.803 0.099 0.000 0.927 27 Q CB 2.160 30.964 28.738 0.110 0.000 1.229 27 Q HN 0.888 nan 8.270 nan 0.000 0.433 28 A N 3.334 126.254 122.820 0.168 0.000 2.319 28 A HA 0.536 4.856 4.320 0.000 0.000 0.310 28 A C -0.872 176.931 177.584 0.366 0.000 1.152 28 A CA -0.660 51.518 52.037 0.236 0.000 0.783 28 A CB 0.850 20.009 19.000 0.266 0.000 1.184 28 A HN 0.844 nan 8.150 nan 0.000 0.474 29 M N 3.503 123.293 119.600 0.316 0.000 2.063 29 M HA 0.504 4.984 4.480 0.000 0.000 0.348 29 M C -1.734 174.792 176.300 0.377 0.000 1.180 29 M CA -0.337 55.177 55.300 0.356 0.000 1.059 29 M CB 0.209 32.962 32.600 0.256 0.000 1.544 29 M HN 0.637 nan 8.290 nan 0.000 0.447 30 Y N 5.444 125.924 120.300 0.300 0.000 2.316 30 Y HA 0.491 5.041 4.550 0.000 0.000 0.331 30 Y C -0.201 175.866 175.900 0.279 0.000 1.083 30 Y CA -0.355 57.936 58.100 0.319 0.000 1.206 30 Y CB 0.711 39.441 38.460 0.451 0.000 1.195 30 Y HN 0.559 nan 8.280 nan 0.000 0.497 31 I N 3.768 124.522 120.570 0.306 0.000 2.569 31 I HA 0.456 4.626 4.170 0.000 0.000 0.296 31 I C -0.956 175.413 176.117 0.420 0.000 1.028 31 I CA -0.699 60.670 61.300 0.115 0.000 1.082 31 I CB 1.559 39.425 38.000 -0.223 0.000 1.264 31 I HN 0.765 nan 8.210 nan 0.000 0.429 32 W N 5.221 126.508 121.300 -0.022 0.000 2.988 32 W HA 0.748 5.408 4.660 0.000 0.000 0.355 32 W C -2.245 174.221 176.519 -0.087 0.000 1.233 32 W CA -0.997 56.310 57.345 -0.063 0.000 1.176 32 W CB 0.407 29.771 29.460 -0.161 0.000 1.477 32 W HN 0.083 nan 8.180 nan 0.000 0.582 33 I N 2.983 123.596 120.570 0.073 0.000 2.331 33 I HA 0.102 4.272 4.170 0.000 0.000 0.292 33 I C 0.513 176.657 176.117 0.045 0.000 0.998 33 I CA -0.539 60.690 61.300 -0.119 0.000 1.267 33 I CB 0.547 38.366 38.000 -0.302 0.000 1.386 33 I HN 0.373 nan 8.210 nan 0.000 0.476 34 D N 4.283 124.667 120.400 -0.026 0.000 2.383 34 D HA -0.066 4.574 4.640 0.000 0.000 0.233 34 D C 1.335 177.743 176.300 0.180 0.000 1.233 34 D CA 0.595 54.649 54.000 0.090 0.000 0.881 34 D CB 1.016 41.882 40.800 0.110 0.000 1.212 34 D HN 0.774 nan 8.370 nan 0.000 0.467 35 G N -0.042 108.917 108.800 0.265 0.000 2.535 35 G HA2 -0.203 3.757 3.960 0.000 0.000 0.218 35 G HA3 -0.203 3.757 3.960 0.000 0.000 0.218 35 G C 1.324 176.337 174.900 0.188 0.000 1.122 35 G CA 1.347 46.601 45.100 0.257 0.000 0.769 35 G HN 0.580 nan 8.290 nan 0.000 0.549 36 T N -2.941 111.723 114.554 0.182 0.000 3.081 36 T HA 0.335 4.685 4.350 0.000 0.000 0.255 36 T C 2.080 176.849 174.700 0.114 0.000 1.113 36 T CA 0.938 63.092 62.100 0.089 0.000 1.082 36 T CB 0.060 68.968 68.868 0.067 0.000 0.939 36 T HN 1.160 nan 8.240 nan 0.000 0.506 37 G N 1.315 110.201 108.800 0.142 0.000 2.189 37 G HA2 -0.303 3.657 3.960 0.000 0.000 0.267 37 G HA3 -0.303 3.657 3.960 0.000 0.000 0.267 37 G C 0.645 175.717 174.900 0.287 0.000 0.975 37 G CA 0.699 45.908 45.100 0.181 0.000 0.644 37 G HN 0.602 nan 8.290 nan 0.000 0.537 38 E N -0.775 119.581 120.200 0.260 0.000 2.399 38 E HA 0.259 4.609 4.350 0.000 0.000 0.206 38 E C 1.571 178.390 176.600 0.366 0.000 0.812 38 E CA 0.184 56.797 56.400 0.355 0.000 1.138 38 E CB 0.566 30.407 29.700 0.235 0.000 1.140 38 E HN 0.434 nan 8.360 nan 0.000 0.536 39 G N 1.435 110.361 108.800 0.210 0.000 2.420 39 G HA2 0.523 4.483 3.960 0.000 0.000 0.284 39 G HA3 0.523 4.483 3.960 0.000 0.000 0.284 39 G C -0.553 174.383 174.900 0.060 0.000 1.177 39 G CA -0.417 44.761 45.100 0.131 0.000 0.841 39 G HN -0.078 nan 8.290 nan 0.000 0.527 40 L N 1.385 122.633 121.223 0.042 0.000 2.331 40 L HA 0.637 4.977 4.340 0.000 0.000 0.275 40 L C 0.244 176.946 176.870 -0.281 0.000 1.022 40 L CA -1.068 53.748 54.840 -0.040 0.000 0.812 40 L CB 1.745 43.964 42.059 0.266 0.000 1.257 40 L HN 0.363 nan 8.230 nan 0.000 0.435 41 R N 1.149 121.214 120.500 -0.724 0.000 2.919 41 R HA 0.824 5.164 4.340 0.000 0.000 0.260 41 R C -0.993 174.647 176.300 -1.100 0.000 1.067 41 R CA -0.596 54.853 56.100 -1.085 0.000 1.003 41 R CB 1.954 31.165 30.300 -1.814 0.000 1.192 41 R HN 0.898 nan 8.270 nan 0.000 0.488 42 C N -1.425 117.403 119.300 -0.785 0.000 3.307 42 C HA 0.760 5.220 4.460 0.000 0.000 0.333 42 C C -1.226 173.755 174.990 -0.015 0.000 1.291 42 C CA -1.037 57.806 59.018 -0.291 0.000 1.273 42 C CB 2.096 29.815 27.740 -0.035 0.000 1.580 42 C HN 0.959 nan 8.230 nan 0.000 0.481 43 K N 0.335 120.862 120.400 0.212 0.000 2.533 43 K HA 0.856 5.176 4.320 0.000 0.000 0.284 43 K C -1.343 175.476 176.600 0.365 0.000 1.025 43 K CA -0.300 56.099 56.287 0.186 0.000 0.900 43 K CB 1.766 34.279 32.500 0.022 0.000 1.519 43 K HN 0.703 nan 8.250 nan 0.000 0.432 44 T N 1.116 115.899 114.554 0.382 0.000 2.861 44 T HA 0.480 4.830 4.350 0.000 0.000 0.287 44 T C -1.098 173.837 174.700 0.392 0.000 1.003 44 T CA -0.935 61.401 62.100 0.392 0.000 0.977 44 T CB 1.151 70.162 68.868 0.239 0.000 0.996 44 T HN 0.656 nan 8.240 nan 0.000 0.448 45 R N 0.638 121.245 120.500 0.178 0.000 2.854 45 R HA 0.769 5.109 4.340 0.000 0.000 0.271 45 R C -0.980 175.295 176.300 -0.042 0.000 0.994 45 R CA -0.873 55.167 56.100 -0.100 0.000 0.945 45 R CB 0.812 30.690 30.300 -0.703 0.000 1.194 45 R HN 0.432 nan 8.270 nan 0.000 0.476 46 T N 2.541 117.060 114.554 -0.057 0.000 2.909 46 T HA 0.407 4.757 4.350 0.000 0.000 0.289 46 T C 0.173 174.842 174.700 -0.052 0.000 1.005 46 T CA -0.501 61.584 62.100 -0.024 0.000 1.084 46 T CB 0.673 69.533 68.868 -0.014 0.000 0.975 46 T HN 0.304 nan 8.240 nan 0.000 0.509 47 L N 1.384 122.596 121.223 -0.018 0.000 2.301 47 L HA 0.469 4.809 4.340 0.000 0.000 0.264 47 L C 0.727 177.590 176.870 -0.011 0.000 1.016 47 L CA -0.996 53.831 54.840 -0.021 0.000 0.821 47 L CB 1.630 43.689 42.059 -0.000 0.000 1.346 47 L HN 0.547 nan 8.230 nan 0.000 0.429 48 D N -0.121 120.270 120.400 -0.014 0.000 2.289 48 D HA 0.023 4.663 4.640 0.000 0.000 0.207 48 D C 0.285 176.585 176.300 -0.001 0.000 0.966 48 D CA 0.734 54.729 54.000 -0.009 0.000 0.868 48 D CB 0.606 41.398 40.800 -0.013 0.000 0.943 48 D HN 0.581 nan 8.370 nan 0.000 0.514 49 S N -1.091 114.609 115.700 0.001 0.000 2.611 49 S HA 0.174 4.644 4.470 0.000 0.000 0.268 49 S C -0.778 173.827 174.600 0.008 0.000 1.156 49 S CA -1.067 57.136 58.200 0.005 0.000 0.817 49 S CB 2.242 65.443 63.200 0.001 0.000 1.122 49 S HN -0.027 nan 8.310 nan 0.000 0.466 50 E N 2.535 122.741 120.200 0.009 0.000 2.406 50 E HA 0.216 4.566 4.350 0.000 0.000 0.258 50 E C -1.940 174.662 176.600 0.003 0.000 1.043 50 E CA -1.418 54.988 56.400 0.010 0.000 0.929 50 E CB 0.180 29.886 29.700 0.010 0.000 0.969 50 E HN 0.382 nan 8.360 nan 0.000 0.462 51 P HA -0.005 nan 4.420 nan 0.000 0.268 51 P C -0.284 177.008 177.300 -0.015 0.000 1.205 51 P CA -0.111 62.985 63.100 -0.006 0.000 0.771 51 P CB 1.159 32.856 31.700 -0.005 0.000 0.858 52 K N 1.255 121.644 120.400 -0.017 0.000 2.400 52 K HA 0.272 4.592 4.320 0.000 0.000 0.194 52 K C 0.655 177.235 176.600 -0.032 0.000 1.033 52 K CA 0.393 56.667 56.287 -0.023 0.000 1.021 52 K CB -0.070 32.420 32.500 -0.018 0.000 0.808 52 K HN 0.771 nan 8.250 nan 0.000 0.505 53 G N -2.003 106.776 108.800 -0.035 0.000 2.547 53 G HA2 0.121 4.081 3.960 0.000 0.000 0.291 53 G HA3 0.121 4.081 3.960 0.000 0.000 0.291 53 G C -0.160 174.712 174.900 -0.047 0.000 1.471 53 G CA -0.287 44.785 45.100 -0.048 0.000 0.798 53 G HN -0.133 nan 8.290 nan 0.000 0.504 54 V N 0.218 120.094 119.914 -0.063 0.000 2.527 54 V HA -0.202 3.918 4.120 0.000 0.000 0.255 54 V C 2.425 178.501 176.094 -0.031 0.000 1.081 54 V CA 3.366 65.632 62.300 -0.057 0.000 1.092 54 V CB -0.471 31.313 31.823 -0.065 0.000 0.673 54 V HN 0.811 nan 8.190 nan 0.000 0.470 55 E N 0.260 120.447 120.200 -0.022 0.000 2.150 55 E HA -0.181 4.169 4.350 0.000 0.000 0.193 55 E C 1.939 178.536 176.600 -0.005 0.000 0.985 55 E CA 1.431 57.825 56.400 -0.010 0.000 0.814 55 E CB -0.329 29.365 29.700 -0.010 0.000 0.752 55 E HN 0.753 nan 8.360 nan 0.000 0.466 56 E N 0.348 120.542 120.200 -0.009 0.000 2.511 56 E HA 0.032 4.382 4.350 0.000 0.000 0.196 56 E C -0.249 176.354 176.600 0.006 0.000 1.066 56 E CA 0.019 56.416 56.400 -0.004 0.000 0.871 56 E CB -0.002 29.693 29.700 -0.008 0.000 0.863 56 E HN 0.255 nan 8.360 nan 0.000 0.520 57 L N 2.720 123.951 121.223 0.014 0.000 2.295 57 L HA 0.316 4.657 4.340 0.000 0.000 0.285 57 L C -1.998 174.924 176.870 0.087 0.000 1.035 57 L CA -2.340 52.529 54.840 0.047 0.000 0.806 57 L CB 0.680 42.748 42.059 0.015 0.000 1.214 57 L HN -0.147 nan 8.230 nan 0.000 0.426 58 P HA 0.068 nan 4.420 nan 0.000 0.269 58 P C -0.567 176.846 177.300 0.188 0.000 1.215 58 P CA -0.250 62.899 63.100 0.082 0.000 0.780 58 P CB 0.641 32.331 31.700 -0.017 0.000 0.898 59 E N 0.191 120.483 120.200 0.155 0.000 2.391 59 E HA 0.219 4.569 4.350 0.000 0.000 0.255 59 E C -0.609 176.160 176.600 0.281 0.000 1.187 59 E CA 0.130 56.675 56.400 0.241 0.000 0.941 59 E CB 0.499 30.303 29.700 0.174 0.000 1.010 59 E HN 0.444 nan 8.360 nan 0.000 0.458 60 W N 0.712 122.066 121.300 0.090 0.000 2.961 60 W HA 0.260 4.920 4.660 0.000 0.000 0.368 60 W C -1.403 175.072 176.519 -0.073 0.000 1.213 60 W CA -0.566 56.740 57.345 -0.066 0.000 1.173 60 W CB 0.962 30.219 29.460 -0.338 0.000 1.487 60 W HN 0.666 nan 8.180 nan 0.000 0.585 61 N N 0.876 119.523 118.700 -0.088 0.000 2.774 61 N HA 0.712 5.452 4.740 0.000 0.000 0.264 61 N C -1.390 173.777 175.510 -0.572 0.000 1.415 61 N CA -0.369 52.394 53.050 -0.479 0.000 0.815 61 N CB 2.864 41.013 38.487 -0.563 0.000 1.514 61 N HN 0.375 nan 8.380 nan 0.000 0.523 62 F N -2.485 117.078 119.950 -0.646 0.000 2.858 62 F HA 0.416 4.943 4.527 0.000 0.000 0.319 62 F C -1.716 173.876 175.800 -0.347 0.000 1.166 62 F CA -1.139 56.548 58.000 -0.521 0.000 0.899 62 F CB 0.799 39.437 39.000 -0.603 0.000 1.332 62 F HN 0.270 nan 8.300 nan 0.000 0.461 63 D N 1.036 121.438 120.400 0.004 0.000 2.365 63 D HA 0.283 4.923 4.640 0.000 0.000 0.237 63 D C 1.164 177.500 176.300 0.060 0.000 1.190 63 D CA 0.465 54.423 54.000 -0.070 0.000 0.867 63 D CB 1.532 42.316 40.800 -0.027 0.000 1.050 63 D HN 0.887 nan 8.370 nan 0.000 0.491 64 G N 2.376 111.072 108.800 -0.173 0.000 2.471 64 G HA2 -0.228 3.732 3.960 0.000 0.000 0.219 64 G HA3 -0.228 3.732 3.960 0.000 0.000 0.219 64 G C 1.420 176.352 174.900 0.053 0.000 1.125 64 G CA 0.916 46.016 45.100 -0.001 0.000 0.775 64 G HN 0.542 nan 8.290 nan 0.000 0.548 65 S N -0.133 115.564 115.700 -0.005 0.000 2.489 65 S HA 0.064 4.534 4.470 0.000 0.000 0.228 65 S C 1.998 176.570 174.600 -0.047 0.000 0.995 65 S CA 1.134 59.328 58.200 -0.010 0.000 0.934 65 S CB 0.042 63.228 63.200 -0.023 0.000 0.771 65 S HN 0.110 nan 8.310 nan 0.000 0.522 66 S N 1.485 117.158 115.700 -0.045 0.000 2.575 66 S HA 0.129 4.599 4.470 0.000 0.000 0.215 66 S C 1.087 175.536 174.600 -0.250 0.000 0.966 66 S CA 0.608 58.734 58.200 -0.123 0.000 0.911 66 S CB 0.241 63.406 63.200 -0.059 0.000 0.780 66 S HN 0.883 nan 8.310 nan 0.000 0.514 67 T N -1.685 112.764 114.554 -0.175 0.000 3.393 67 T HA 0.384 4.734 4.350 0.000 0.000 0.298 67 T C 0.221 174.852 174.700 -0.116 0.000 1.004 67 T CA -0.584 61.385 62.100 -0.218 0.000 0.956 67 T CB -1.097 67.848 68.868 0.128 0.000 1.182 67 T HN 0.189 nan 8.240 nan 0.000 0.497 68 F N 0.732 120.736 119.950 0.090 0.000 3.091 68 F HA -0.219 4.308 4.527 0.000 0.000 0.288 68 F C 1.075 176.926 175.800 0.085 0.000 0.907 68 F CA 0.335 58.377 58.000 0.070 0.000 1.028 68 F CB -2.292 36.740 39.000 0.054 0.000 1.022 68 F HN 0.399 nan 8.300 nan 0.000 0.665 69 Q N -0.681 119.242 119.800 0.204 0.000 2.140 69 Q HA 0.250 4.590 4.340 0.000 0.000 0.227 69 Q C 0.460 176.522 176.000 0.104 0.000 0.798 69 Q CA 0.548 56.454 55.803 0.172 0.000 0.987 69 Q CB 1.353 30.222 28.738 0.217 0.000 1.161 69 Q HN 0.458 nan 8.270 nan 0.000 0.480 70 S N -0.881 114.867 115.700 0.080 0.000 2.636 70 S HA 0.425 4.895 4.470 0.000 0.000 0.266 70 S C -1.595 173.025 174.600 0.034 0.000 1.147 70 S CA -0.968 57.261 58.200 0.048 0.000 0.815 70 S CB 1.374 64.583 63.200 0.015 0.000 1.119 70 S HN 0.044 nan 8.310 nan 0.000 0.470 71 E N 0.479 120.689 120.200 0.017 0.000 2.232 71 E HA 0.620 4.970 4.350 0.000 0.000 0.265 71 E C 1.461 178.044 176.600 -0.029 0.000 1.001 71 E CA -0.323 56.079 56.400 0.003 0.000 0.870 71 E CB 0.340 30.045 29.700 0.008 0.000 1.175 71 E HN 0.885 nan 8.360 nan 0.000 0.407 72 G N 1.325 110.109 108.800 -0.027 0.000 3.665 72 G HA2 -0.466 3.494 3.960 0.000 0.000 0.251 72 G HA3 -0.466 3.494 3.960 0.000 0.000 0.251 72 G C 1.493 176.349 174.900 -0.073 0.000 0.940 72 G CA 2.340 47.414 45.100 -0.043 0.000 0.741 72 G HN 0.596 nan 8.290 nan 0.000 1.302 73 S N 0.087 115.735 115.700 -0.088 0.000 2.356 73 S HA -0.056 4.414 4.470 0.000 0.000 0.223 73 S C 1.393 175.886 174.600 -0.179 0.000 1.032 73 S CA 1.342 59.473 58.200 -0.115 0.000 1.005 73 S CB -0.127 63.009 63.200 -0.106 0.000 0.867 73 S HN 0.435 nan 8.310 nan 0.000 0.449 74 N N 1.905 120.449 118.700 -0.260 0.000 3.025 74 N HA 0.262 5.002 4.740 0.000 0.000 0.315 74 N C 0.541 175.888 175.510 -0.272 0.000 1.511 74 N CA 0.407 53.198 53.050 -0.433 0.000 1.097 74 N CB 0.897 38.765 38.487 -1.032 0.000 1.395 74 N HN 0.628 nan 8.380 nan 0.000 0.511 75 S N -0.979 114.616 115.700 -0.175 0.000 2.470 75 S HA -0.077 4.393 4.470 0.000 0.000 0.225 75 S C 0.632 175.119 174.600 -0.188 0.000 1.006 75 S CA -0.111 58.009 58.200 -0.134 0.000 0.934 75 S CB -0.124 63.013 63.200 -0.105 0.000 0.778 75 S HN 0.404 nan 8.310 nan 0.000 0.517 76 D N 1.693 121.968 120.400 -0.208 0.000 2.423 76 D HA 0.240 4.880 4.640 0.000 0.000 0.238 76 D C 0.062 176.100 176.300 -0.436 0.000 1.142 76 D CA 0.296 54.087 54.000 -0.348 0.000 0.884 76 D CB 0.537 41.166 40.800 -0.286 0.000 1.199 76 D HN 0.260 nan 8.370 nan 0.000 0.438 77 M N 0.419 119.508 119.600 -0.852 0.000 2.618 77 M HA 0.346 4.826 4.480 0.000 0.000 0.281 77 M C -1.466 174.175 176.300 -1.098 0.000 1.267 77 M CA -0.941 53.859 55.300 -0.833 0.000 0.845 77 M CB 2.322 34.328 32.600 -0.991 0.000 1.732 77 M HN 0.332 nan 8.290 nan 0.000 0.461 78 Y N 0.935 121.057 120.300 -0.296 0.000 2.409 78 Y HA 0.626 5.176 4.550 0.000 0.000 0.343 78 Y C -0.691 175.209 175.900 0.000 0.000 0.973 78 Y CA -0.685 57.351 58.100 -0.106 0.000 1.064 78 Y CB 1.633 40.093 38.460 -0.001 0.000 1.207 78 Y HN 0.437 nan 8.280 nan 0.000 0.452 79 L N 4.165 125.482 121.223 0.156 0.000 2.272 79 L HA 0.622 4.962 4.340 0.000 0.000 0.289 79 L C -0.953 176.091 176.870 0.291 0.000 1.032 79 L CA -0.919 54.028 54.840 0.178 0.000 0.810 79 L CB 1.119 43.270 42.059 0.153 0.000 1.205 79 L HN 0.328 nan 8.230 nan 0.000 0.422 80 V N 4.446 124.515 119.914 0.259 0.000 2.334 80 V HA 0.314 4.434 4.120 0.000 0.000 0.281 80 V C -2.143 174.025 176.094 0.122 0.000 1.016 80 V CA -2.024 60.408 62.300 0.220 0.000 0.832 80 V CB 1.356 33.335 31.823 0.260 0.000 0.999 80 V HN 0.572 nan 8.190 nan 0.000 0.439 81 P HA 0.027 nan 4.420 nan 0.000 0.261 81 P C 0.323 177.621 177.300 -0.005 0.000 1.165 81 P CA 0.697 63.787 63.100 -0.017 0.000 0.759 81 P CB 0.905 32.586 31.700 -0.033 0.000 0.772 82 A N 3.073 125.880 122.820 -0.022 0.000 1.964 82 A HA 0.628 4.948 4.320 0.000 0.000 0.198 82 A C 0.583 178.208 177.584 0.068 0.000 1.599 82 A CA 0.960 53.007 52.037 0.016 0.000 0.968 82 A CB 0.007 18.988 19.000 -0.033 0.000 1.029 82 A HN 0.560 nan 8.150 nan 0.000 0.508 83 A N -0.445 122.452 122.820 0.128 0.000 2.475 83 A HA 0.775 5.095 4.320 0.000 0.000 0.301 83 A C -0.811 176.751 177.584 -0.036 0.000 1.059 83 A CA -0.297 51.777 52.037 0.061 0.000 0.710 83 A CB 1.103 20.248 19.000 0.242 0.000 1.288 83 A HN 0.473 nan 8.150 nan 0.000 0.408 84 M N 1.615 121.015 119.600 -0.333 0.000 2.393 84 M HA 0.805 5.285 4.480 0.000 0.000 0.316 84 M C -2.096 173.832 176.300 -0.620 0.000 1.087 84 M CA -0.406 54.727 55.300 -0.279 0.000 0.937 84 M CB 1.252 33.742 32.600 -0.184 0.000 1.668 84 M HN 0.665 nan 8.290 nan 0.000 0.438 85 F N 1.245 121.180 119.950 -0.026 0.000 2.629 85 F HA 0.577 5.104 4.527 0.000 0.000 0.316 85 F C -0.290 175.495 175.800 -0.025 0.000 1.081 85 F CA -0.903 57.069 58.000 -0.046 0.000 0.954 85 F CB 1.621 40.579 39.000 -0.071 0.000 1.337 85 F HN 0.455 nan 8.300 nan 0.000 0.474 86 R N 0.660 121.260 120.500 0.166 0.000 2.590 86 R HA 0.142 4.482 4.340 0.000 0.000 0.274 86 R C -0.830 175.584 176.300 0.190 0.000 1.061 86 R CA -0.390 55.778 56.100 0.113 0.000 1.081 86 R CB 0.236 30.503 30.300 -0.056 0.000 0.984 86 R HN 0.408 nan 8.270 nan 0.000 0.448 87 D N 3.837 124.355 120.400 0.196 0.000 2.339 87 D HA 0.080 4.720 4.640 0.000 0.000 0.241 87 D C -1.615 174.701 176.300 0.028 0.000 1.183 87 D CA -2.229 51.853 54.000 0.137 0.000 0.859 87 D CB 1.384 42.294 40.800 0.182 0.000 1.067 87 D HN 0.267 nan 8.370 nan 0.000 0.484 88 P HA 0.034 nan 4.420 nan 0.000 0.245 88 P C 1.047 177.994 177.300 -0.589 0.000 1.206 88 P CA 0.340 63.110 63.100 -0.550 0.000 0.781 88 P CB 0.015 31.327 31.700 -0.647 0.000 0.994 89 F N 0.250 120.182 119.950 -0.030 0.000 2.473 89 F HA 0.188 4.715 4.527 0.000 0.000 0.294 89 F C 2.362 178.142 175.800 -0.033 0.000 1.103 89 F CA 0.482 58.459 58.000 -0.040 0.000 1.442 89 F CB -0.208 38.796 39.000 0.007 0.000 1.097 89 F HN -0.213 nan 8.300 nan 0.000 0.547 90 R N -0.181 120.398 120.500 0.132 0.000 2.373 90 R HA 0.203 4.543 4.340 0.000 0.000 0.221 90 R C -0.210 176.120 176.300 0.049 0.000 0.893 90 R CA -0.126 56.033 56.100 0.097 0.000 1.049 90 R CB 0.389 30.770 30.300 0.136 0.000 1.119 90 R HN -0.024 nan 8.270 nan 0.000 0.535 91 K N 0.703 121.109 120.400 0.009 0.000 1.154 91 K HA -0.134 4.186 4.320 0.000 0.000 0.809 91 K C -1.218 175.496 176.600 0.190 0.000 2.382 91 K CA 0.612 56.941 56.287 0.069 0.000 1.525 91 K CB -0.404 32.105 32.500 0.014 0.000 2.768 91 K HN 0.030 nan 8.250 nan 0.000 0.182 92 D N 1.722 122.283 120.400 0.268 0.000 2.423 92 D HA 0.036 4.676 4.640 0.000 0.000 0.238 92 D C -1.334 175.027 176.300 0.102 0.000 1.142 92 D CA -0.805 53.287 54.000 0.153 0.000 0.884 92 D CB 0.375 41.244 40.800 0.114 0.000 1.199 92 D HN 0.263 nan 8.370 nan 0.000 0.438 93 P HA 0.024 nan 4.420 nan 0.000 0.255 93 P C -0.233 177.109 177.300 0.071 0.000 1.301 93 P CA -0.065 63.071 63.100 0.061 0.000 0.817 93 P CB 0.426 32.152 31.700 0.042 0.000 1.259 94 N N 1.455 120.213 118.700 0.096 0.000 2.424 94 N HA 0.188 4.928 4.740 0.000 0.000 0.257 94 N C 0.254 175.834 175.510 0.116 0.000 1.250 94 N CA 0.098 53.212 53.050 0.106 0.000 0.946 94 N CB 0.866 39.425 38.487 0.120 0.000 1.175 94 N HN -0.021 nan 8.380 nan 0.000 0.477 95 K N 1.046 121.519 120.400 0.121 0.000 2.469 95 K HA 0.487 4.807 4.320 0.000 0.000 0.254 95 K C -0.600 176.087 176.600 0.144 0.000 0.939 95 K CA -0.547 55.809 56.287 0.115 0.000 0.812 95 K CB 1.904 34.444 32.500 0.067 0.000 1.301 95 K HN 0.387 nan 8.250 nan 0.000 0.433 96 L N 1.336 122.655 121.223 0.160 0.000 2.309 96 L HA 0.536 4.876 4.340 0.000 0.000 0.282 96 L C -0.294 176.652 176.870 0.125 0.000 1.036 96 L CA -1.218 53.714 54.840 0.153 0.000 0.806 96 L CB 1.508 43.675 42.059 0.180 0.000 1.220 96 L HN 0.134 nan 8.230 nan 0.000 0.429 97 V N 3.340 123.279 119.914 0.041 0.000 2.340 97 V HA 0.217 4.337 4.120 0.000 0.000 0.277 97 V C -0.363 175.767 176.094 0.060 0.000 1.017 97 V CA -0.471 61.790 62.300 -0.065 0.000 0.820 97 V CB 1.198 32.725 31.823 -0.494 0.000 1.028 97 V HN 0.414 nan 8.190 nan 0.000 0.436 98 F N 4.930 124.898 119.950 0.030 0.000 2.495 98 F HA 0.508 5.035 4.527 0.000 0.000 0.365 98 F C 0.386 176.229 175.800 0.073 0.000 1.090 98 F CA -0.472 57.573 58.000 0.075 0.000 1.235 98 F CB 0.459 39.568 39.000 0.182 0.000 1.119 98 F HN 0.435 nan 8.300 nan 0.000 0.562 99 C N 4.974 124.043 119.300 -0.384 0.000 2.719 99 C HA 0.490 4.950 4.460 0.000 0.000 0.327 99 C C -0.106 174.593 174.990 -0.484 0.000 1.238 99 C CA -0.947 57.894 59.018 -0.296 0.000 1.727 99 C CB 1.749 29.494 27.740 0.008 0.000 2.256 99 C HN 0.759 nan 8.230 nan 0.000 0.489 100 E N 0.343 120.388 120.200 -0.259 0.000 2.248 100 E HA 0.554 4.904 4.350 0.000 0.000 0.272 100 E C -1.210 175.240 176.600 -0.251 0.000 1.008 100 E CA -0.330 55.891 56.400 -0.298 0.000 0.856 100 E CB 1.619 31.181 29.700 -0.230 0.000 1.120 100 E HN 0.427 nan 8.360 nan 0.000 0.397 101 V N 3.246 122.928 119.914 -0.387 0.000 2.459 101 V HA 0.419 4.539 4.120 0.000 0.000 0.295 101 V C -0.730 175.037 176.094 -0.545 0.000 1.029 101 V CA -0.583 61.559 62.300 -0.264 0.000 0.874 101 V CB 0.445 32.239 31.823 -0.048 0.000 0.985 101 V HN 0.492 nan 8.190 nan 0.000 0.438 102 F N 2.279 122.212 119.950 -0.028 0.000 2.563 102 F HA 0.581 5.108 4.527 0.000 0.000 0.316 102 F C 0.625 176.422 175.800 -0.005 0.000 1.076 102 F CA -0.958 57.019 58.000 -0.038 0.000 0.921 102 F CB 1.893 40.864 39.000 -0.048 0.000 1.209 102 F HN 0.344 nan 8.300 nan 0.000 0.462 103 K N 0.865 121.366 120.400 0.168 0.000 2.233 103 K HA 0.078 4.398 4.320 0.000 0.000 0.239 103 K C 0.885 177.605 176.600 0.201 0.000 1.064 103 K CA -0.252 56.114 56.287 0.132 0.000 0.884 103 K CB 0.288 32.828 32.500 0.066 0.000 1.166 103 K HN 0.818 nan 8.250 nan 0.000 0.512 104 Y N 0.487 120.863 120.300 0.126 0.000 2.274 104 Y HA -0.176 4.374 4.550 0.000 0.000 0.290 104 Y C 1.254 177.177 175.900 0.037 0.000 1.145 104 Y CA 1.411 59.614 58.100 0.172 0.000 1.203 104 Y CB -0.596 37.921 38.460 0.095 0.000 0.984 104 Y HN 0.596 nan 8.280 nan 0.000 0.533 105 N N 0.915 119.034 118.700 -0.968 0.000 2.421 105 N HA -0.032 4.708 4.740 0.000 0.000 0.201 105 N C 0.090 175.390 175.510 -0.349 0.000 1.198 105 N CA 0.262 52.891 53.050 -0.702 0.000 0.838 105 N CB -0.512 37.469 38.487 -0.842 0.000 1.011 105 N HN 0.480 nan 8.380 nan 0.000 0.463 106 R N -1.964 118.381 120.500 -0.258 0.000 3.932 106 R HA -0.223 4.117 4.340 0.000 0.000 0.318 106 R C -0.625 175.591 176.300 -0.139 0.000 1.219 106 R CA 0.985 56.944 56.100 -0.236 0.000 0.889 106 R CB -1.701 28.388 30.300 -0.351 0.000 1.309 106 R HN 0.431 nan 8.270 nan 0.000 0.537 107 K N 1.316 121.689 120.400 -0.045 0.000 2.185 107 K HA 0.240 4.560 4.320 0.000 0.000 0.271 107 K C -2.075 174.640 176.600 0.193 0.000 1.013 107 K CA -1.792 54.517 56.287 0.036 0.000 0.943 107 K CB 0.676 33.153 32.500 -0.039 0.000 0.998 107 K HN -0.163 nan 8.250 nan 0.000 0.468 108 P HA -0.039 nan 4.420 nan 0.000 0.269 108 P C -1.025 176.191 177.300 -0.140 0.000 1.209 108 P CA -0.115 62.850 63.100 -0.225 0.000 0.776 108 P CB 0.786 32.298 31.700 -0.314 0.000 0.876 109 A N 3.263 125.963 122.820 -0.201 0.000 2.366 109 A HA 0.104 4.424 4.320 0.000 0.000 0.249 109 A C 1.599 179.159 177.584 -0.039 0.000 1.084 109 A CA -0.335 51.657 52.037 -0.074 0.000 0.794 109 A CB -0.058 18.910 19.000 -0.053 0.000 1.034 109 A HN 0.565 nan 8.150 nan 0.000 0.491 110 E N 0.759 120.967 120.200 0.014 0.000 2.130 110 E HA -0.201 4.149 4.350 0.000 0.000 0.196 110 E C 1.633 178.258 176.600 0.042 0.000 0.998 110 E CA 2.111 58.532 56.400 0.034 0.000 0.806 110 E CB -0.864 28.867 29.700 0.053 0.000 0.738 110 E HN 0.866 nan 8.360 nan 0.000 0.459 111 T N -1.396 113.186 114.554 0.046 0.000 3.069 111 T HA 0.052 4.402 4.350 0.000 0.000 0.252 111 T C 0.734 175.458 174.700 0.040 0.000 1.053 111 T CA -0.358 61.783 62.100 0.067 0.000 0.964 111 T CB -0.204 68.717 68.868 0.089 0.000 1.005 111 T HN -0.144 nan 8.240 nan 0.000 0.532 112 N N 2.086 120.767 118.700 -0.031 0.000 2.671 112 N HA 0.154 4.894 4.740 0.000 0.000 0.274 112 N C 0.714 176.200 175.510 -0.041 0.000 1.188 112 N CA -0.420 52.565 53.050 -0.108 0.000 1.065 112 N CB -0.335 37.971 38.487 -0.301 0.000 1.415 112 N HN 0.446 nan 8.380 nan 0.000 0.511 113 L N 1.565 122.817 121.223 0.048 0.000 2.509 113 L HA 0.110 4.450 4.340 0.000 0.000 0.222 113 L C 2.261 179.097 176.870 -0.057 0.000 1.123 113 L CA 0.114 55.007 54.840 0.089 0.000 0.856 113 L CB -0.107 42.095 42.059 0.238 0.000 0.985 113 L HN 0.464 nan 8.230 nan 0.000 0.456 114 R N -0.047 120.254 120.500 -0.333 0.000 2.075 114 R HA -0.224 4.116 4.340 0.000 0.000 0.232 114 R C 2.324 178.431 176.300 -0.322 0.000 1.126 114 R CA 1.540 57.162 56.100 -0.797 0.000 0.963 114 R CB -0.196 29.478 30.300 -1.043 0.000 0.858 114 R HN 0.291 nan 8.270 nan 0.000 0.435 115 H N -0.031 118.893 119.070 -0.244 0.000 2.252 115 H HA -0.143 4.413 4.556 0.000 0.000 0.292 115 H C 1.664 176.964 175.328 -0.047 0.000 1.082 115 H CA 3.041 59.031 56.048 -0.098 0.000 1.229 115 H CB -0.453 29.276 29.762 -0.056 0.000 1.353 115 H HN 0.162 nan 8.280 nan 0.000 0.488 116 T N -0.770 113.761 114.554 -0.039 0.000 2.777 116 T HA -0.206 4.144 4.350 0.000 0.000 0.266 116 T C 2.415 177.086 174.700 -0.049 0.000 1.040 116 T CA 1.168 63.238 62.100 -0.049 0.000 1.141 116 T CB -1.045 67.861 68.868 0.063 0.000 0.868 116 T HN 0.585 nan 8.240 nan 0.000 0.444 117 C N 1.804 121.081 119.300 -0.038 0.000 2.429 117 C HA -0.060 4.400 4.460 0.000 0.000 0.277 117 C C 2.775 177.751 174.990 -0.023 0.000 1.262 117 C CA 1.336 60.353 59.018 -0.003 0.000 1.733 117 C CB -0.913 26.848 27.740 0.035 0.000 2.010 117 C HN 0.570 nan 8.230 nan 0.000 0.483 118 K N 0.906 121.255 120.400 -0.086 0.000 2.020 118 K HA -0.205 4.115 4.320 0.000 0.000 0.212 118 K C 2.268 178.838 176.600 -0.050 0.000 1.050 118 K CA 1.999 58.252 56.287 -0.056 0.000 0.929 118 K CB -0.586 31.863 32.500 -0.087 0.000 0.714 118 K HN 0.550 nan 8.250 nan 0.000 0.443 119 R N -0.054 120.384 120.500 -0.103 0.000 2.103 119 R HA -0.122 4.218 4.340 0.000 0.000 0.234 119 R C 2.271 178.525 176.300 -0.077 0.000 1.132 119 R CA 2.127 58.167 56.100 -0.098 0.000 0.925 119 R CB -0.523 29.701 30.300 -0.126 0.000 0.842 119 R HN 0.250 nan 8.270 nan 0.000 0.430 120 I N 0.573 121.102 120.570 -0.069 0.000 2.248 120 I HA -0.306 3.864 4.170 0.000 0.000 0.248 120 I C 2.248 178.360 176.117 -0.008 0.000 1.107 120 I CA 1.511 62.771 61.300 -0.067 0.000 1.373 120 I CB -0.811 37.181 38.000 -0.013 0.000 1.055 120 I HN 0.313 nan 8.210 nan 0.000 0.418 121 M N -0.069 119.554 119.600 0.038 0.000 2.229 121 M HA -0.148 4.332 4.480 0.000 0.000 0.264 121 M C 1.768 178.101 176.300 0.056 0.000 1.063 121 M CA 1.355 56.709 55.300 0.090 0.000 1.114 121 M CB -1.103 31.580 32.600 0.138 0.000 1.387 121 M HN 0.188 nan 8.290 nan 0.000 0.420 122 D N 0.314 120.725 120.400 0.018 0.000 2.117 122 D HA -0.086 4.554 4.640 0.000 0.000 0.198 122 D C 2.037 178.326 176.300 -0.019 0.000 0.982 122 D CA 1.085 55.087 54.000 0.004 0.000 0.828 122 D CB -0.223 40.571 40.800 -0.009 0.000 0.967 122 D HN 0.348 nan 8.370 nan 0.000 0.464 123 M N 0.304 119.877 119.600 -0.046 0.000 2.337 123 M HA -0.127 4.353 4.480 0.000 0.000 0.261 123 M C 1.542 177.815 176.300 -0.044 0.000 1.067 123 M CA 1.004 56.263 55.300 -0.068 0.000 1.074 123 M CB 0.174 32.686 32.600 -0.147 0.000 1.395 123 M HN -0.012 nan 8.290 nan 0.000 0.431 124 V N -3.970 115.933 119.914 -0.019 0.000 3.159 124 V HA 0.202 4.322 4.120 0.000 0.000 0.333 124 V C 1.545 177.614 176.094 -0.042 0.000 1.424 124 V CA 0.253 62.545 62.300 -0.013 0.000 1.125 124 V CB -0.569 31.276 31.823 0.037 0.000 1.075 124 V HN 0.337 nan 8.190 nan 0.000 0.482 125 S N 2.015 117.684 115.700 -0.051 0.000 2.419 125 S HA -0.252 4.218 4.470 0.000 0.000 0.235 125 S C 1.474 175.876 174.600 -0.331 0.000 1.019 125 S CA 2.116 60.261 58.200 -0.093 0.000 0.982 125 S CB -0.962 62.221 63.200 -0.028 0.000 0.789 125 S HN 0.771 nan 8.310 nan 0.000 0.490 126 N N 2.254 120.778 118.700 -0.293 0.000 2.381 126 N HA -0.061 4.679 4.740 0.000 0.000 0.182 126 N C 1.597 176.827 175.510 -0.466 0.000 1.025 126 N CA 1.066 53.878 53.050 -0.397 0.000 0.888 126 N CB -0.424 37.959 38.487 -0.173 0.000 0.965 126 N HN 0.623 nan 8.380 nan 0.000 0.438 127 Q N 0.066 119.684 119.800 -0.303 0.000 2.444 127 Q HA 0.047 4.387 4.340 0.000 0.000 0.206 127 Q C -0.516 175.380 176.000 -0.173 0.000 0.948 127 Q CA 0.010 55.692 55.803 -0.202 0.000 0.946 127 Q CB -0.098 28.573 28.738 -0.112 0.000 1.027 127 Q HN 0.463 nan 8.270 nan 0.000 0.513 128 H N 0.343 119.375 119.070 -0.064 0.000 2.631 128 H HA -0.086 4.470 4.556 0.000 0.000 0.322 128 H C -2.437 172.813 175.328 -0.130 0.000 1.035 128 H CA 0.224 56.235 56.048 -0.061 0.000 1.070 128 H CB -1.319 28.355 29.762 -0.148 0.000 1.622 128 H HN 0.318 nan 8.280 nan 0.000 0.373 129 P HA 0.081 nan 4.420 nan 0.000 0.281 129 P C -0.085 177.343 177.300 0.213 0.000 1.252 129 P CA -0.012 63.138 63.100 0.083 0.000 0.778 129 P CB 0.631 32.446 31.700 0.191 0.000 0.895 130 W N 3.555 124.714 121.300 -0.235 0.000 2.632 130 W HA 0.497 5.157 4.660 0.000 0.000 0.328 130 W C -0.733 175.586 176.519 -0.332 0.000 1.044 130 W CA -0.310 56.924 57.345 -0.185 0.000 1.225 130 W CB 0.681 30.084 29.460 -0.095 0.000 1.396 130 W HN 0.246 nan 8.180 nan 0.000 0.499 131 F N 1.046 121.158 119.950 0.271 0.000 2.561 131 F HA 0.815 5.342 4.527 0.000 0.000 0.321 131 F C 0.811 176.616 175.800 0.008 0.000 1.065 131 F CA -1.139 56.943 58.000 0.135 0.000 0.934 131 F CB 2.214 41.254 39.000 0.065 0.000 1.215 131 F HN 0.307 nan 8.300 nan 0.000 0.471 132 G N 1.686 110.588 108.800 0.170 0.000 2.591 132 G HA2 0.696 4.656 3.960 0.000 0.000 0.306 132 G HA3 0.696 4.656 3.960 0.000 0.000 0.306 132 G C -1.605 173.302 174.900 0.011 0.000 1.334 132 G CA -0.784 44.332 45.100 0.027 0.000 0.981 132 G HN 0.466 nan 8.290 nan 0.000 0.491 133 M N 1.247 120.825 119.600 -0.036 0.000 2.395 133 M HA 0.346 4.826 4.480 0.000 0.000 0.307 133 M C -0.727 175.506 176.300 -0.111 0.000 1.091 133 M CA -0.525 54.722 55.300 -0.087 0.000 0.919 133 M CB 3.138 35.640 32.600 -0.163 0.000 1.662 133 M HN 0.435 nan 8.290 nan 0.000 0.440 134 E N 2.512 122.640 120.200 -0.120 0.000 1.986 134 E HA 0.167 4.517 4.350 0.000 0.000 0.264 134 E C -0.831 175.588 176.600 -0.303 0.000 1.023 134 E CA -0.421 55.880 56.400 -0.166 0.000 0.834 134 E CB 0.911 30.551 29.700 -0.100 0.000 1.111 134 E HN 0.324 nan 8.360 nan 0.000 0.417 135 Q N 3.223 122.736 119.800 -0.480 0.000 2.337 135 Q HA 0.076 4.416 4.340 0.000 0.000 0.255 135 Q C -0.833 174.895 176.000 -0.453 0.000 0.997 135 Q CA 0.217 55.637 55.803 -0.638 0.000 0.925 135 Q CB 0.503 28.560 28.738 -1.136 0.000 1.212 135 Q HN 0.319 nan 8.270 nan 0.000 0.436 136 E N 3.515 123.580 120.200 -0.225 0.000 2.214 136 E HA 0.477 4.827 4.350 0.000 0.000 0.274 136 E C -1.078 175.623 176.600 0.168 0.000 0.977 136 E CA -0.756 55.600 56.400 -0.073 0.000 0.827 136 E CB 1.148 30.771 29.700 -0.128 0.000 1.130 136 E HN 0.670 nan 8.360 nan 0.000 0.394 137 Y N -2.172 118.149 120.300 0.034 0.000 2.689 137 Y HA 0.572 5.122 4.550 0.000 0.000 0.333 137 Y C -1.111 174.811 175.900 0.037 0.000 1.208 137 Y CA -1.123 57.024 58.100 0.077 0.000 1.055 137 Y CB 1.340 39.867 38.460 0.113 0.000 1.304 137 Y HN 0.204 nan 8.280 nan 0.000 0.455 138 T N 3.022 117.618 114.554 0.069 0.000 2.848 138 T HA 0.493 4.843 4.350 0.000 0.000 0.285 138 T C -0.806 173.911 174.700 0.029 0.000 0.995 138 T CA -0.688 61.394 62.100 -0.031 0.000 0.970 138 T CB 1.224 70.027 68.868 -0.107 0.000 0.976 138 T HN 0.633 nan 8.240 nan 0.000 0.441 139 L N 4.247 125.510 121.223 0.066 0.000 2.313 139 L HA 0.467 4.807 4.340 0.000 0.000 0.282 139 L C 0.096 176.968 176.870 0.004 0.000 1.092 139 L CA -0.306 54.569 54.840 0.058 0.000 0.831 139 L CB 0.348 42.475 42.059 0.114 0.000 1.159 139 L HN 0.381 nan 8.230 nan 0.000 0.442 140 M N 2.197 121.775 119.600 -0.036 0.000 2.535 140 M HA 0.429 4.909 4.480 0.000 0.000 0.314 140 M C 0.351 176.665 176.300 0.024 0.000 1.153 140 M CA -0.407 54.860 55.300 -0.055 0.000 0.924 140 M CB 1.771 34.303 32.600 -0.114 0.000 1.710 140 M HN 0.548 nan 8.290 nan 0.000 0.451 141 G N 0.622 109.470 108.800 0.080 0.000 2.616 141 G HA2 0.336 4.296 3.960 0.000 0.000 0.268 141 G HA3 0.336 4.296 3.960 0.000 0.000 0.268 141 G C 0.861 175.777 174.900 0.027 0.000 1.213 141 G CA -0.093 45.073 45.100 0.111 0.000 0.926 141 G HN 0.832 nan 8.290 nan 0.000 0.523 142 T N -2.086 112.483 114.554 0.025 0.000 3.035 142 T HA -0.112 4.239 4.350 0.000 0.000 0.268 142 T C 1.443 176.138 174.700 -0.007 0.000 1.109 142 T CA 1.470 63.567 62.100 -0.006 0.000 1.119 142 T CB -0.147 68.718 68.868 -0.006 0.000 0.900 142 T HN 0.534 nan 8.240 nan 0.000 0.503 143 D N 1.173 121.576 120.400 0.005 0.000 2.363 143 D HA 0.184 4.824 4.640 0.000 0.000 0.226 143 D C 1.732 178.024 176.300 -0.012 0.000 1.020 143 D CA 0.604 54.600 54.000 -0.006 0.000 0.892 143 D CB -0.959 39.836 40.800 -0.009 0.000 0.900 143 D HN 0.570 nan 8.370 nan 0.000 0.531 144 G N -0.416 108.371 108.800 -0.021 0.000 2.179 144 G HA2 -0.317 3.643 3.960 0.000 0.000 0.260 144 G HA3 -0.317 3.643 3.960 0.000 0.000 0.260 144 G C 0.016 174.879 174.900 -0.062 0.000 0.977 144 G CA 0.359 45.430 45.100 -0.048 0.000 0.641 144 G HN 0.700 nan 8.290 nan 0.000 0.533 145 H N 1.767 120.737 119.070 -0.168 0.000 2.487 145 H HA 0.546 5.102 4.556 0.000 0.000 0.333 145 H C -2.196 172.936 175.328 -0.327 0.000 1.114 145 H CA -1.517 54.376 56.048 -0.259 0.000 1.310 145 H CB 1.204 30.854 29.762 -0.187 0.000 1.462 145 H HN 0.086 nan 8.280 nan 0.000 0.516 146 P HA -0.094 nan 4.420 nan 0.000 0.264 146 P C -0.688 176.352 177.300 -0.434 0.000 1.183 146 P CA 0.246 62.796 63.100 -0.918 0.000 0.763 146 P CB 0.033 30.436 31.700 -2.160 0.000 0.807 147 F N 3.176 122.980 119.950 -0.243 0.000 2.578 147 F HA 0.304 4.831 4.527 0.000 0.000 0.376 147 F C 1.534 177.384 175.800 0.084 0.000 1.085 147 F CA 1.626 59.596 58.000 -0.049 0.000 1.260 147 F CB -0.299 38.695 39.000 -0.010 0.000 1.095 147 F HN 0.675 nan 8.300 nan 0.000 0.573 148 G N 3.596 111.867 108.800 -0.882 0.000 2.184 148 G HA2 -0.338 3.622 3.960 0.000 0.000 0.264 148 G HA3 -0.338 3.622 3.960 0.000 0.000 0.264 148 G C -0.103 174.559 174.900 -0.396 0.000 0.975 148 G CA -0.038 44.531 45.100 -0.885 0.000 0.642 148 G HN 0.655 nan 8.290 nan 0.000 0.536 149 W N 1.139 122.253 121.300 -0.311 0.000 2.184 149 W HA 0.571 5.231 4.660 0.000 0.000 0.338 149 W C -1.640 174.816 176.519 -0.105 0.000 1.257 149 W CA -2.111 55.136 57.345 -0.163 0.000 1.243 149 W CB -0.217 29.063 29.460 -0.300 0.000 1.122 149 W HN -0.003 nan 8.180 nan 0.000 0.585 150 P HA 0.004 nan 4.420 nan 0.000 0.269 150 P C -0.207 177.142 177.300 0.081 0.000 1.209 150 P CA -0.201 62.927 63.100 0.046 0.000 0.776 150 P CB 0.636 32.349 31.700 0.022 0.000 0.876 151 S N 2.932 118.622 115.700 -0.017 0.000 2.629 151 S HA -0.029 4.441 4.470 0.000 0.000 0.302 151 S C 0.560 175.046 174.600 -0.191 0.000 1.244 151 S CA 0.242 58.374 58.200 -0.114 0.000 1.098 151 S CB -1.312 61.837 63.200 -0.086 0.000 0.858 151 S HN 0.483 nan 8.310 nan 0.000 0.502 152 N N 1.962 120.392 118.700 -0.450 0.000 2.725 152 N HA -0.157 4.583 4.740 0.000 0.000 0.249 152 N C -0.106 175.284 175.510 -0.200 0.000 1.103 152 N CA 1.373 54.195 53.050 -0.380 0.000 0.707 152 N CB -1.313 37.064 38.487 -0.184 0.000 1.043 152 N HN 0.755 nan 8.380 nan 0.000 0.553 153 G N -1.994 106.726 108.800 -0.133 0.000 2.870 153 G HA2 0.754 4.714 3.960 0.000 0.000 0.299 153 G HA3 0.754 4.714 3.960 0.000 0.000 0.299 153 G C -1.452 173.310 174.900 -0.229 0.000 1.324 153 G CA -0.753 44.316 45.100 -0.052 0.000 0.808 153 G HN 0.015 nan 8.290 nan 0.000 0.535 154 F N 0.992 120.982 119.950 0.067 0.000 2.551 154 F HA 0.558 5.085 4.527 0.000 0.000 0.316 154 F C -1.781 173.878 175.800 -0.235 0.000 1.089 154 F CA -1.549 56.355 58.000 -0.161 0.000 0.915 154 F CB 2.426 41.457 39.000 0.052 0.000 1.186 154 F HN 0.217 nan 8.300 nan 0.000 0.456 155 P HA 0.211 nan 4.420 nan 0.000 0.275 155 P C 0.080 177.442 177.300 0.103 0.000 1.270 155 P CA -0.308 62.684 63.100 -0.180 0.000 0.791 155 P CB 0.390 31.818 31.700 -0.454 0.000 1.089 156 G N -0.017 108.891 108.800 0.180 0.000 2.699 156 G HA2 0.330 4.290 3.960 0.000 0.000 0.246 156 G HA3 0.330 4.290 3.960 0.000 0.000 0.246 156 G C -2.369 172.696 174.900 0.276 0.000 1.219 156 G CA -0.704 44.509 45.100 0.188 0.000 0.866 156 G HN 0.362 nan 8.290 nan 0.000 0.572 157 P HA 0.123 nan 4.420 nan 0.000 0.272 157 P C -0.020 177.321 177.300 0.069 0.000 1.230 157 P CA -0.317 62.769 63.100 -0.023 0.000 0.788 157 P CB 0.472 32.099 31.700 -0.121 0.000 0.949 158 Q N 0.081 119.873 119.800 -0.013 0.000 2.428 158 Q HA 0.309 4.649 4.340 0.000 0.000 0.276 158 Q C 1.056 177.044 176.000 -0.020 0.000 1.059 158 Q CA 1.181 57.060 55.803 0.127 0.000 0.923 158 Q CB -0.068 28.705 28.738 0.058 0.000 1.283 158 Q HN 0.842 nan 8.270 nan 0.000 0.447 159 G N 1.304 110.076 108.800 -0.047 0.000 3.898 159 G HA2 -0.156 3.804 3.960 0.000 0.000 0.196 159 G HA3 -0.156 3.804 3.960 0.000 0.000 0.196 159 G C -1.707 173.083 174.900 -0.184 0.000 1.322 159 G CA -0.130 44.901 45.100 -0.115 0.000 0.942 159 G HN 0.598 nan 8.290 nan 0.000 0.400 160 P HA 0.299 nan 4.420 nan 0.000 0.251 160 P C 0.840 177.904 177.300 -0.394 0.000 1.223 160 P CA 0.556 63.393 63.100 -0.439 0.000 0.796 160 P CB -0.127 31.221 31.700 -0.586 0.000 1.068 161 Y N -2.348 117.929 120.300 -0.039 0.000 2.389 161 Y HA 0.085 4.635 4.550 0.000 0.000 0.292 161 Y C 1.181 177.012 175.900 -0.115 0.000 1.117 161 Y CA -0.661 57.369 58.100 -0.117 0.000 1.195 161 Y CB -0.917 37.439 38.460 -0.173 0.000 1.076 161 Y HN -0.203 nan 8.280 nan 0.000 0.548 162 Y N 1.521 121.805 120.300 -0.026 0.000 2.865 162 Y HA -0.111 4.439 4.550 0.000 0.000 0.338 162 Y C 0.842 176.695 175.900 -0.079 0.000 1.269 162 Y CA -0.397 57.660 58.100 -0.072 0.000 1.585 162 Y CB -0.138 38.299 38.460 -0.039 0.000 1.224 162 Y HN 0.386 nan 8.280 nan 0.000 0.554 163 C N 4.247 123.212 119.300 -0.558 0.000 4.056 163 C HA -0.208 4.252 4.460 0.000 0.000 0.298 163 C C 1.269 176.147 174.990 -0.187 0.000 1.456 163 C CA 0.508 59.275 59.018 -0.417 0.000 2.037 163 C CB -2.518 24.915 27.740 -0.511 0.000 1.295 163 C HN 1.244 nan 8.230 nan 0.000 0.733 164 G N -0.687 108.024 108.800 -0.148 0.000 2.539 164 G HA2 0.498 4.458 3.960 0.000 0.000 0.258 164 G HA3 0.498 4.458 3.960 0.000 0.000 0.258 164 G C -0.543 174.357 174.900 -0.001 0.000 1.202 164 G CA 0.308 45.373 45.100 -0.059 0.000 0.851 164 G HN 0.847 nan 8.290 nan 0.000 0.556 165 V N 0.153 120.085 119.914 0.029 0.000 2.962 165 V HA 0.936 5.057 4.120 0.000 0.000 0.313 165 V C 0.390 176.531 176.094 0.078 0.000 1.099 165 V CA 0.956 63.297 62.300 0.069 0.000 0.971 165 V CB 1.528 33.384 31.823 0.055 0.000 1.028 165 V HN 2.279 nan 8.190 nan 0.000 0.430 166 G N 3.277 112.139 108.800 0.104 0.000 2.629 166 G HA2 0.327 4.287 3.960 0.000 0.000 0.686 166 G HA3 0.327 4.287 3.960 0.000 0.000 0.686 166 G C 0.527 175.518 174.900 0.151 0.000 1.232 166 G CA -0.106 45.057 45.100 0.106 0.000 0.803 166 G HN 1.939 nan 8.290 nan 0.000 0.638 167 A N 0.211 123.113 122.820 0.137 0.000 1.940 167 A HA 0.025 4.345 4.320 0.000 0.000 0.219 167 A C 2.022 179.742 177.584 0.226 0.000 1.176 167 A CA 2.540 54.673 52.037 0.159 0.000 0.631 167 A CB -0.379 18.682 19.000 0.101 0.000 0.814 167 A HN 1.454 nan 8.150 nan 0.000 0.446 168 D N -1.636 118.889 120.400 0.208 0.000 2.340 168 D HA 0.065 4.705 4.640 0.000 0.000 0.220 168 D C 1.230 177.742 176.300 0.353 0.000 1.039 168 D CA 0.730 54.894 54.000 0.275 0.000 0.866 168 D CB 0.132 41.030 40.800 0.163 0.000 0.913 168 D HN 0.345 nan 8.370 nan 0.000 0.523 169 K N 0.006 120.577 120.400 0.285 0.000 2.362 169 K HA 0.409 4.729 4.320 0.000 0.000 0.203 169 K C 0.283 176.963 176.600 0.133 0.000 1.198 169 K CA 0.730 57.148 56.287 0.217 0.000 0.908 169 K CB 0.951 33.510 32.500 0.098 0.000 1.236 169 K HN 0.083 nan 8.250 nan 0.000 0.487 170 A N 1.198 124.146 122.820 0.214 0.000 2.293 170 A HA 0.449 4.769 4.320 0.000 0.000 0.312 170 A C -1.324 176.588 177.584 0.545 0.000 1.309 170 A CA -0.495 51.681 52.037 0.231 0.000 0.839 170 A CB -0.106 19.076 19.000 0.303 0.000 1.155 170 A HN 0.243 nan 8.150 nan 0.000 0.501 171 Y N 1.386 121.901 120.300 0.359 0.000 2.404 171 Y HA 0.429 4.979 4.550 0.000 0.000 0.344 171 Y C 1.437 177.689 175.900 0.587 0.000 0.995 171 Y CA 0.211 58.555 58.100 0.407 0.000 1.201 171 Y CB 1.228 39.877 38.460 0.315 0.000 1.151 171 Y HN 1.060 nan 8.280 nan 0.000 0.517 172 G N 2.903 112.042 108.800 0.566 0.000 2.140 172 G HA2 -0.288 3.672 3.960 0.000 0.000 0.211 172 G HA3 -0.288 3.672 3.960 0.000 0.000 0.211 172 G C 1.015 175.777 174.900 -0.230 0.000 1.013 172 G CA 0.213 45.409 45.100 0.161 0.000 0.705 172 G HN 0.767 nan 8.290 nan 0.000 0.508 173 R N 0.290 120.718 120.500 -0.119 0.000 2.127 173 R HA -0.117 4.223 4.340 0.000 0.000 0.238 173 R C 2.027 178.082 176.300 -0.410 0.000 1.134 173 R CA 1.897 57.748 56.100 -0.414 0.000 0.975 173 R CB -0.343 29.932 30.300 -0.042 0.000 0.865 173 R HN 0.491 nan 8.270 nan 0.000 0.447 174 D N 0.628 120.822 120.400 -0.342 0.000 2.133 174 D HA -0.220 4.420 4.640 0.000 0.000 0.192 174 D C 1.894 177.898 176.300 -0.494 0.000 1.001 174 D CA 1.532 55.297 54.000 -0.392 0.000 0.844 174 D CB -0.221 40.242 40.800 -0.561 0.000 0.944 174 D HN 0.248 nan 8.370 nan 0.000 0.447 175 I N 0.920 121.068 120.570 -0.704 0.000 2.151 175 I HA -0.257 3.913 4.170 0.000 0.000 0.243 175 I C 2.650 178.624 176.117 -0.240 0.000 1.080 175 I CA 0.787 61.807 61.300 -0.466 0.000 1.339 175 I CB -0.661 37.074 38.000 -0.443 0.000 1.039 175 I HN -0.115 nan 8.210 nan 0.000 0.409 176 V N 0.388 120.069 119.914 -0.389 0.000 2.252 176 V HA -0.292 3.828 4.120 0.000 0.000 0.249 176 V C 2.517 178.602 176.094 -0.015 0.000 1.056 176 V CA 1.971 64.122 62.300 -0.247 0.000 1.022 176 V CB -0.780 30.689 31.823 -0.590 0.000 0.641 176 V HN 0.431 nan 8.190 nan 0.000 0.445 177 E N 0.248 120.405 120.200 -0.072 0.000 2.077 177 E HA -0.203 4.147 4.350 0.000 0.000 0.193 177 E C 2.350 178.985 176.600 0.059 0.000 0.989 177 E CA 1.599 58.006 56.400 0.011 0.000 0.800 177 E CB -0.454 29.228 29.700 -0.031 0.000 0.746 177 E HN 0.601 nan 8.360 nan 0.000 0.452 178 A N 1.308 124.168 122.820 0.066 0.000 1.873 178 A HA -0.199 4.121 4.320 0.000 0.000 0.215 178 A C 2.133 179.769 177.584 0.087 0.000 1.186 178 A CA 1.606 53.706 52.037 0.106 0.000 0.616 178 A CB -0.900 18.245 19.000 0.243 0.000 0.823 178 A HN 0.367 nan 8.150 nan 0.000 0.442 179 H N -2.177 116.886 119.070 -0.011 0.000 2.353 179 H HA -0.229 4.327 4.556 0.000 0.000 0.298 179 H C 1.950 177.224 175.328 -0.089 0.000 1.103 179 H CA 2.267 58.258 56.048 -0.095 0.000 1.293 179 H CB -0.309 29.343 29.762 -0.182 0.000 1.372 179 H HN 0.657 nan 8.280 nan 0.000 0.501 180 Y N 1.164 121.373 120.300 -0.151 0.000 2.114 180 Y HA -0.225 4.325 4.550 0.000 0.000 0.284 180 Y C 2.843 178.627 175.900 -0.193 0.000 1.143 180 Y CA 1.261 59.251 58.100 -0.182 0.000 1.135 180 Y CB 0.084 38.516 38.460 -0.047 0.000 0.980 180 Y HN 0.122 nan 8.280 nan 0.000 0.499 181 R N 0.246 120.810 120.500 0.106 0.000 2.081 181 R HA -0.161 4.179 4.340 0.000 0.000 0.235 181 R C 2.407 178.680 176.300 -0.045 0.000 1.131 181 R CA 1.102 57.217 56.100 0.025 0.000 0.960 181 R CB -1.389 28.902 30.300 -0.014 0.000 0.856 181 R HN 0.467 nan 8.270 nan 0.000 0.436 182 A N 1.026 123.763 122.820 -0.138 0.000 1.892 182 A HA -0.234 4.086 4.320 0.000 0.000 0.218 182 A C 2.701 180.146 177.584 -0.232 0.000 1.188 182 A CA 1.916 53.809 52.037 -0.240 0.000 0.631 182 A CB -1.072 17.746 19.000 -0.304 0.000 0.822 182 A HN 0.418 nan 8.150 nan 0.000 0.447 183 C N -0.914 118.183 119.300 -0.339 0.000 2.442 183 C HA -0.086 4.374 4.460 0.000 0.000 0.279 183 C C 2.628 177.531 174.990 -0.146 0.000 1.237 183 C CA 1.013 59.821 59.018 -0.349 0.000 1.722 183 C CB -1.619 25.788 27.740 -0.554 0.000 2.056 183 C HN 0.650 nan 8.230 nan 0.000 0.469 184 L N -0.451 120.746 121.223 -0.043 0.000 1.991 184 L HA -0.295 4.045 4.340 0.000 0.000 0.221 184 L C 2.508 179.406 176.870 0.046 0.000 1.079 184 L CA 2.440 57.302 54.840 0.036 0.000 0.778 184 L CB -1.061 41.052 42.059 0.090 0.000 0.893 184 L HN 0.430 nan 8.230 nan 0.000 0.437 185 Y N 0.383 120.639 120.300 -0.074 0.000 2.151 185 Y HA -0.330 4.220 4.550 0.000 0.000 0.284 185 Y C 2.466 178.331 175.900 -0.059 0.000 1.166 185 Y CA 1.665 59.724 58.100 -0.070 0.000 1.163 185 Y CB -0.221 38.180 38.460 -0.100 0.000 0.974 185 Y HN 0.169 nan 8.280 nan 0.000 0.511 186 A N -0.396 122.481 122.820 0.095 0.000 2.067 186 A HA 0.127 4.447 4.320 0.000 0.000 0.219 186 A C 1.880 179.532 177.584 0.113 0.000 1.158 186 A CA 1.331 53.402 52.037 0.057 0.000 0.661 186 A CB -1.349 17.596 19.000 -0.090 0.000 0.801 186 A HN 1.062 nan 8.150 nan 0.000 0.452 187 G N -1.418 107.415 108.800 0.055 0.000 2.140 187 G HA2 -0.150 3.810 3.960 0.000 0.000 0.211 187 G HA3 -0.150 3.810 3.960 0.000 0.000 0.211 187 G C -0.067 174.952 174.900 0.198 0.000 1.013 187 G CA 0.030 45.210 45.100 0.133 0.000 0.705 187 G HN 0.301 nan 8.290 nan 0.000 0.508 188 I N 0.064 120.624 120.570 -0.017 0.000 2.519 188 I HA 0.226 4.396 4.170 0.000 0.000 0.287 188 I C 1.044 177.239 176.117 0.131 0.000 1.047 188 I CA -0.279 60.975 61.300 -0.077 0.000 1.381 188 I CB 1.464 39.252 38.000 -0.354 0.000 1.417 188 I HN 0.116 nan 8.210 nan 0.000 0.540 189 K N 6.525 127.143 120.400 0.362 0.000 2.278 189 K HA 0.269 4.589 4.320 0.000 0.000 0.237 189 K C -0.141 176.469 176.600 0.016 0.000 1.229 189 K CA -0.150 56.199 56.287 0.103 0.000 1.155 189 K CB -0.220 32.240 32.500 -0.067 0.000 1.590 189 K HN 0.475 nan 8.250 nan 0.000 0.290 190 I N 1.842 122.391 120.570 -0.035 0.000 2.352 190 I HA 0.134 4.304 4.170 0.000 0.000 0.290 190 I C 0.717 176.797 176.117 -0.063 0.000 1.036 190 I CA 0.031 61.260 61.300 -0.119 0.000 1.336 190 I CB 1.267 39.058 38.000 -0.347 0.000 1.407 190 I HN 0.555 nan 8.210 nan 0.000 0.497 191 A N 5.579 128.381 122.820 -0.030 0.000 2.030 191 A HA 0.581 4.902 4.320 0.000 0.000 0.215 191 A C 0.972 178.605 177.584 0.081 0.000 1.164 191 A CA 0.856 52.907 52.037 0.024 0.000 0.697 191 A CB -0.256 18.752 19.000 0.012 0.000 0.827 191 A HN 0.968 nan 8.150 nan 0.000 0.457 192 G N -2.515 106.304 108.800 0.031 0.000 2.333 192 G HA2 0.514 4.474 3.960 0.000 0.000 0.288 192 G HA3 0.514 4.474 3.960 0.000 0.000 0.288 192 G C -0.798 174.165 174.900 0.104 0.000 1.286 192 G CA 0.189 45.380 45.100 0.152 0.000 0.865 192 G HN 1.099 nan 8.290 nan 0.000 0.506 193 T N -1.258 113.434 114.554 0.229 0.000 2.775 193 T HA 0.691 5.041 4.350 0.000 0.000 0.320 193 T C -1.330 173.515 174.700 0.241 0.000 1.597 193 T CA -0.547 61.709 62.100 0.261 0.000 1.022 193 T CB 1.845 70.930 68.868 0.361 0.000 1.485 193 T HN 1.944 nan 8.240 nan 0.000 0.494 194 N N -0.560 118.283 118.700 0.239 0.000 2.710 194 N HA 0.520 5.260 4.740 0.000 0.000 0.257 194 N C -1.200 174.373 175.510 0.105 0.000 1.327 194 N CA -0.981 52.147 53.050 0.130 0.000 0.861 194 N CB 1.819 40.272 38.487 -0.058 0.000 1.532 194 N HN 1.082 nan 8.380 nan 0.000 0.499 195 A N 0.786 123.477 122.820 -0.215 0.000 2.454 195 A HA 0.267 4.587 4.320 0.000 0.000 0.260 195 A C 0.537 177.815 177.584 -0.509 0.000 1.106 195 A CA -0.135 51.366 52.037 -0.893 0.000 0.780 195 A CB 0.098 18.416 19.000 -1.137 0.000 1.044 195 A HN 0.613 nan 8.150 nan 0.000 0.498 196 E N 1.313 121.245 120.200 -0.447 0.000 2.869 196 E HA 0.197 4.547 4.350 0.000 0.000 0.258 196 E C 1.441 178.033 176.600 -0.013 0.000 1.354 196 E CA -0.376 55.951 56.400 -0.121 0.000 1.065 196 E CB 0.690 30.324 29.700 -0.111 0.000 1.215 196 E HN 0.331 nan 8.360 nan 0.000 0.659 197 V N 0.442 120.425 119.914 0.115 0.000 2.379 197 V HA -0.107 4.013 4.120 0.000 0.000 0.245 197 V C 1.531 177.738 176.094 0.188 0.000 1.044 197 V CA 1.111 63.510 62.300 0.166 0.000 1.036 197 V CB -0.192 31.692 31.823 0.102 0.000 0.664 197 V HN 0.528 nan 8.190 nan 0.000 0.453 198 M N 2.923 122.602 119.600 0.131 0.000 2.185 198 M HA 0.304 4.784 4.480 0.000 0.000 0.357 198 M C -2.433 173.816 176.300 -0.085 0.000 1.260 198 M CA -1.774 53.629 55.300 0.171 0.000 1.124 198 M CB 1.430 34.170 32.600 0.233 0.000 1.600 198 M HN -0.031 nan 8.290 nan 0.000 0.467 199 P HA 0.097 nan 4.420 nan 0.000 0.268 199 P C -0.230 176.992 177.300 -0.131 0.000 1.205 199 P CA 0.770 63.457 63.100 -0.689 0.000 0.771 199 P CB 0.780 31.582 31.700 -1.498 0.000 0.858 200 A N 0.847 123.581 122.820 -0.144 0.000 3.172 200 A HA -0.243 4.077 4.320 0.000 0.000 0.263 200 A C 0.476 178.093 177.584 0.054 0.000 1.215 200 A CA 1.270 53.421 52.037 0.190 0.000 1.065 200 A CB -2.644 16.515 19.000 0.264 0.000 1.148 200 A HN 0.679 nan 8.150 nan 0.000 0.904 201 Q N -1.183 118.486 119.800 -0.218 0.000 2.316 201 Q HA 0.567 4.907 4.340 0.000 0.000 0.264 201 Q C -0.914 174.768 176.000 -0.530 0.000 0.987 201 Q CA -0.697 54.949 55.803 -0.262 0.000 0.852 201 Q CB 0.906 29.537 28.738 -0.180 0.000 1.287 201 Q HN 0.517 nan 8.270 nan 0.000 0.448 202 W N 1.344 122.279 121.300 -0.608 0.000 2.992 202 W HA 0.504 5.164 4.660 0.000 0.000 0.342 202 W C -0.644 175.549 176.519 -0.544 0.000 1.176 202 W CA -0.587 56.423 57.345 -0.558 0.000 1.118 202 W CB 1.576 30.716 29.460 -0.532 0.000 1.457 202 W HN 0.553 nan 8.180 nan 0.000 0.573 203 E N 0.970 121.220 120.200 0.085 0.000 2.317 203 E HA 0.607 4.957 4.350 0.000 0.000 0.270 203 E C -1.659 175.097 176.600 0.261 0.000 0.885 203 E CA -0.840 55.600 56.400 0.067 0.000 0.760 203 E CB 1.866 31.565 29.700 -0.002 0.000 1.227 203 E HN 0.266 nan 8.360 nan 0.000 0.434 204 F N 0.289 120.349 119.950 0.184 0.000 2.576 204 F HA 0.579 5.106 4.527 0.000 0.000 0.313 204 F C -1.045 174.752 175.800 -0.005 0.000 1.078 204 F CA -1.041 56.997 58.000 0.064 0.000 0.921 204 F CB 1.200 40.223 39.000 0.039 0.000 1.232 204 F HN 0.184 nan 8.300 nan 0.000 0.459 205 Q N 3.090 122.995 119.800 0.176 0.000 2.271 205 Q HA 0.591 4.931 4.340 0.000 0.000 0.258 205 Q C -0.999 175.071 176.000 0.117 0.000 0.936 205 Q CA -0.468 55.381 55.803 0.076 0.000 0.909 205 Q CB 2.125 30.888 28.738 0.041 0.000 1.253 205 Q HN 0.542 nan 8.270 nan 0.000 0.440 206 I N 2.184 122.800 120.570 0.077 0.000 2.389 206 I HA 0.838 5.008 4.170 0.000 0.000 0.288 206 I C 0.523 176.632 176.117 -0.013 0.000 0.999 206 I CA -0.050 61.282 61.300 0.052 0.000 1.129 206 I CB 0.650 38.701 38.000 0.085 0.000 1.288 206 I HN 0.723 nan 8.210 nan 0.000 0.444 207 G N 7.911 116.683 108.800 -0.046 0.000 2.369 207 G HA2 0.182 4.142 3.960 0.000 0.000 0.295 207 G HA3 0.182 4.142 3.960 0.000 0.000 0.295 207 G C -3.438 171.387 174.900 -0.125 0.000 1.298 207 G CA -0.842 44.201 45.100 -0.095 0.000 0.940 207 G HN 0.328 nan 8.290 nan 0.000 0.536 208 P HA 0.614 nan 4.420 nan 0.000 0.278 208 P C -0.592 176.512 177.300 -0.327 0.000 1.238 208 P CA -0.452 62.508 63.100 -0.233 0.000 0.794 208 P CB 1.329 32.842 31.700 -0.313 0.000 0.955 209 C N 1.536 120.718 119.300 -0.196 0.000 2.441 209 C HA 0.374 4.834 4.460 0.000 0.000 0.318 209 C C 0.267 175.253 174.990 -0.006 0.000 1.222 209 C CA -0.419 58.498 59.018 -0.168 0.000 1.474 209 C CB 0.844 28.530 27.740 -0.091 0.000 2.125 209 C HN 0.606 nan 8.230 nan 0.000 0.479 210 E N 1.658 121.841 120.200 -0.027 0.000 2.223 210 E HA 0.456 4.806 4.350 0.000 0.000 0.282 210 E C 1.092 177.877 176.600 0.308 0.000 1.046 210 E CA 1.064 57.595 56.400 0.218 0.000 0.857 210 E CB 0.522 30.357 29.700 0.225 0.000 1.055 210 E HN 0.967 nan 8.360 nan 0.000 0.409 211 G N 4.509 113.580 108.800 0.452 0.000 2.660 211 G HA2 -0.406 3.554 3.960 0.000 0.000 0.321 211 G HA3 -0.406 3.554 3.960 0.000 0.000 0.321 211 G C 0.847 175.962 174.900 0.358 0.000 1.246 211 G CA 0.368 45.731 45.100 0.439 0.000 1.000 211 G HN 0.649 nan 8.290 nan 0.000 0.550 212 I N 1.939 122.678 120.570 0.280 0.000 2.454 212 I HA 0.005 4.175 4.170 0.000 0.000 0.254 212 I C 2.182 178.518 176.117 0.364 0.000 1.156 212 I CA 2.216 63.697 61.300 0.302 0.000 1.433 212 I CB -0.527 37.605 38.000 0.219 0.000 1.082 212 I HN 0.434 nan 8.210 nan 0.000 0.432 213 D N -0.308 120.266 120.400 0.289 0.000 2.158 213 D HA -0.268 4.372 4.640 0.000 0.000 0.197 213 D C 2.061 178.511 176.300 0.250 0.000 0.995 213 D CA 1.282 55.450 54.000 0.280 0.000 0.846 213 D CB -0.254 40.617 40.800 0.120 0.000 0.941 213 D HN 0.301 nan 8.370 nan 0.000 0.456 214 M N 0.658 120.361 119.600 0.171 0.000 2.115 214 M HA -0.099 4.381 4.480 0.000 0.000 0.258 214 M C 2.123 178.426 176.300 0.004 0.000 1.071 214 M CA 2.339 57.675 55.300 0.060 0.000 1.100 214 M CB -1.030 31.560 32.600 -0.016 0.000 1.292 214 M HN 0.028 nan 8.290 nan 0.000 0.415 215 G N -0.353 108.431 108.800 -0.027 0.000 2.529 215 G HA2 -0.310 3.650 3.960 0.000 0.000 0.219 215 G HA3 -0.310 3.650 3.960 0.000 0.000 0.219 215 G C 1.251 176.111 174.900 -0.067 0.000 1.177 215 G CA 1.481 46.333 45.100 -0.415 0.000 0.773 215 G HN 0.553 nan 8.290 nan 0.000 0.573 216 D N -0.186 120.472 120.400 0.429 0.000 2.104 216 D HA -0.086 4.554 4.640 0.000 0.000 0.194 216 D C 2.158 178.561 176.300 0.172 0.000 0.994 216 D CA 1.000 55.297 54.000 0.496 0.000 0.830 216 D CB -0.563 40.634 40.800 0.660 0.000 0.959 216 D HN 0.482 nan 8.370 nan 0.000 0.452 217 H N -0.392 118.725 119.070 0.078 0.000 2.357 217 H HA -0.069 4.487 4.556 0.000 0.000 0.301 217 H C 2.221 177.449 175.328 -0.168 0.000 1.082 217 H CA 0.587 56.601 56.048 -0.056 0.000 1.342 217 H CB -0.046 29.717 29.762 0.001 0.000 1.389 217 H HN 0.059 nan 8.280 nan 0.000 0.511 218 L N 0.263 121.444 121.223 -0.069 0.000 2.017 218 L HA -0.153 4.187 4.340 0.000 0.000 0.208 218 L C 2.126 178.825 176.870 -0.286 0.000 1.073 218 L CA 1.510 56.228 54.840 -0.204 0.000 0.745 218 L CB -0.767 41.067 42.059 -0.375 0.000 0.894 218 L HN 0.233 nan 8.230 nan 0.000 0.432 219 W N -1.048 120.033 121.300 -0.364 0.000 2.335 219 W HA -0.235 4.425 4.660 0.000 0.000 0.311 219 W C 2.526 178.802 176.519 -0.406 0.000 1.213 219 W CA 1.550 58.635 57.345 -0.433 0.000 1.274 219 W CB -0.525 28.528 29.460 -0.678 0.000 1.148 219 W HN -0.071 nan 8.180 nan 0.000 0.498 220 V N 0.426 120.162 119.914 -0.297 0.000 2.407 220 V HA -0.310 3.810 4.120 0.000 0.000 0.248 220 V C 2.274 178.270 176.094 -0.162 0.000 1.055 220 V CA 1.845 63.966 62.300 -0.298 0.000 1.049 220 V CB -1.548 29.912 31.823 -0.605 0.000 0.662 220 V HN 0.273 nan 8.190 nan 0.000 0.455 221 A N 0.078 122.771 122.820 -0.211 0.000 1.908 221 A HA -0.250 4.070 4.320 0.000 0.000 0.218 221 A C 2.380 179.958 177.584 -0.010 0.000 1.181 221 A CA 1.980 53.910 52.037 -0.179 0.000 0.627 221 A CB -0.491 18.385 19.000 -0.207 0.000 0.818 221 A HN 0.507 nan 8.150 nan 0.000 0.445 222 R N -1.925 118.586 120.500 0.019 0.000 2.083 222 R HA -0.129 4.211 4.340 0.000 0.000 0.237 222 R C 2.029 178.351 176.300 0.037 0.000 1.137 222 R CA 1.674 57.792 56.100 0.030 0.000 0.951 222 R CB -0.576 29.706 30.300 -0.031 0.000 0.851 222 R HN 0.599 nan 8.270 nan 0.000 0.434 223 F N 1.485 121.466 119.950 0.051 0.000 2.091 223 F HA -0.218 4.309 4.527 0.000 0.000 0.299 223 F C 1.971 177.828 175.800 0.095 0.000 1.103 223 F CA 1.532 59.596 58.000 0.107 0.000 1.228 223 F CB -0.176 38.875 39.000 0.086 0.000 0.984 223 F HN -0.080 nan 8.300 nan 0.000 0.477 224 I N -0.337 120.351 120.570 0.196 0.000 2.208 224 I HA -0.291 3.879 4.170 0.000 0.000 0.245 224 I C 2.336 178.523 176.117 0.118 0.000 1.097 224 I CA 1.075 62.521 61.300 0.244 0.000 1.363 224 I CB -0.548 37.518 38.000 0.110 0.000 1.051 224 I HN 0.268 nan 8.210 nan 0.000 0.413 225 L N 0.477 121.689 121.223 -0.018 0.000 2.017 225 L HA -0.263 4.077 4.340 0.000 0.000 0.208 225 L C 2.674 179.370 176.870 -0.289 0.000 1.073 225 L CA 2.040 56.714 54.840 -0.278 0.000 0.745 225 L CB -0.922 40.762 42.059 -0.626 0.000 0.894 225 L HN 0.239 nan 8.230 nan 0.000 0.432 226 H N -0.296 118.633 119.070 -0.236 0.000 2.289 226 H HA -0.124 4.432 4.556 0.000 0.000 0.296 226 H C 2.434 177.522 175.328 -0.400 0.000 1.091 226 H CA 1.612 57.469 56.048 -0.319 0.000 1.274 226 H CB -0.308 29.261 29.762 -0.322 0.000 1.364 226 H HN 0.229 nan 8.280 nan 0.000 0.490 227 R N 0.619 120.839 120.500 -0.467 0.000 2.127 227 R HA -0.074 4.266 4.340 0.000 0.000 0.238 227 R C 2.502 178.578 176.300 -0.374 0.000 1.134 227 R CA 0.562 56.281 56.100 -0.636 0.000 0.975 227 R CB -0.784 28.741 30.300 -1.291 0.000 0.865 227 R HN 0.204 nan 8.270 nan 0.000 0.447 228 V N -0.262 119.584 119.914 -0.114 0.000 2.323 228 V HA -0.251 3.869 4.120 0.000 0.000 0.244 228 V C 2.555 178.682 176.094 0.055 0.000 1.041 228 V CA 1.465 63.794 62.300 0.048 0.000 1.025 228 V CB -0.526 31.405 31.823 0.180 0.000 0.656 228 V HN 0.301 nan 8.190 nan 0.000 0.451 229 C N -0.190 119.104 119.300 -0.010 0.000 2.401 229 C HA -0.223 4.237 4.460 0.000 0.000 0.276 229 C C 2.757 177.711 174.990 -0.060 0.000 1.233 229 C CA 1.570 60.575 59.018 -0.023 0.000 1.753 229 C CB -0.971 26.714 27.740 -0.091 0.000 2.029 229 C HN 0.656 nan 8.230 nan 0.000 0.478 230 E N 0.557 120.674 120.200 -0.137 0.000 2.130 230 E HA -0.249 4.101 4.350 0.000 0.000 0.196 230 E C 1.462 177.950 176.600 -0.185 0.000 0.998 230 E CA 1.583 57.876 56.400 -0.177 0.000 0.806 230 E CB -0.133 29.424 29.700 -0.240 0.000 0.738 230 E HN 0.584 nan 8.360 nan 0.000 0.459 231 D N -0.478 119.788 120.400 -0.223 0.000 2.117 231 D HA -0.135 4.505 4.640 0.000 0.000 0.198 231 D C 1.535 177.637 176.300 -0.330 0.000 0.982 231 D CA 0.935 54.746 54.000 -0.315 0.000 0.828 231 D CB -0.352 40.187 40.800 -0.435 0.000 0.967 231 D HN 0.235 nan 8.370 nan 0.000 0.464 232 F N -0.223 119.627 119.950 -0.165 0.000 2.661 232 F HA 0.152 4.679 4.527 0.000 0.000 0.298 232 F C 1.849 177.523 175.800 -0.210 0.000 1.137 232 F CA 0.641 58.532 58.000 -0.181 0.000 1.454 232 F CB 0.303 39.175 39.000 -0.212 0.000 1.103 232 F HN 0.063 nan 8.300 nan 0.000 0.577 233 G N 0.807 109.569 108.800 -0.063 0.000 2.132 233 G HA2 -0.198 3.763 3.960 0.000 0.000 0.234 233 G HA3 -0.198 3.763 3.960 0.000 0.000 0.234 233 G C -0.023 174.815 174.900 -0.103 0.000 0.989 233 G CA 0.095 45.124 45.100 -0.118 0.000 0.676 233 G HN 0.472 nan 8.290 nan 0.000 0.522 234 V N -2.403 117.440 119.914 -0.119 0.000 3.103 234 V HA 0.903 5.023 4.120 0.000 0.000 0.318 234 V C 0.491 176.514 176.094 -0.118 0.000 1.114 234 V CA -1.854 60.360 62.300 -0.144 0.000 1.020 234 V CB 2.099 33.741 31.823 -0.301 0.000 1.085 234 V HN 0.289 nan 8.190 nan 0.000 0.446 235 I N 1.697 122.204 120.570 -0.105 0.000 2.412 235 I HA 0.723 4.893 4.170 0.000 0.000 0.296 235 I C 0.436 176.488 176.117 -0.108 0.000 0.987 235 I CA -0.626 60.610 61.300 -0.107 0.000 1.180 235 I CB 1.762 39.698 38.000 -0.107 0.000 1.340 235 I HN 0.948 nan 8.210 nan 0.000 0.455 236 A N 4.079 126.827 122.820 -0.119 0.000 2.290 236 A HA 0.617 4.937 4.320 0.000 0.000 0.310 236 A C -0.179 177.203 177.584 -0.336 0.000 1.202 236 A CA -0.330 51.579 52.037 -0.212 0.000 0.837 236 A CB 0.933 19.688 19.000 -0.408 0.000 1.139 236 A HN 0.623 nan 8.150 nan 0.000 0.509 237 T N 1.750 116.127 114.554 -0.294 0.000 2.807 237 T HA 0.559 4.909 4.350 0.000 0.000 0.279 237 T C -0.183 174.367 174.700 -0.251 0.000 0.993 237 T CA -0.331 61.597 62.100 -0.287 0.000 0.970 237 T CB 0.057 68.841 68.868 -0.140 0.000 0.950 237 T HN 0.413 nan 8.240 nan 0.000 0.441 238 F N 1.817 121.794 119.950 0.046 0.000 2.693 238 F HA 0.247 4.774 4.527 0.000 0.000 0.303 238 F C 1.504 177.300 175.800 -0.007 0.000 1.097 238 F CA -0.759 57.245 58.000 0.008 0.000 1.330 238 F CB 0.451 39.438 39.000 -0.021 0.000 1.067 238 F HN 0.517 nan 8.300 nan 0.000 0.565 239 D N 3.337 123.808 120.400 0.117 0.000 2.488 239 D HA -0.033 4.607 4.640 0.000 0.000 0.238 239 D C -1.489 174.846 176.300 0.059 0.000 1.138 239 D CA -1.120 52.923 54.000 0.071 0.000 0.873 239 D CB 1.487 42.301 40.800 0.023 0.000 1.183 239 D HN 0.041 nan 8.370 nan 0.000 0.458 240 P HA -0.068 nan 4.420 nan 0.000 0.223 240 P C 0.153 177.476 177.300 0.038 0.000 1.151 240 P CA 0.903 64.030 63.100 0.044 0.000 0.787 240 P CB 0.377 32.105 31.700 0.047 0.000 0.788 241 K N -0.194 120.226 120.400 0.034 0.000 3.050 241 K HA 0.307 4.627 4.320 0.000 0.000 0.185 241 K C -2.291 174.320 176.600 0.017 0.000 1.147 241 K CA -1.707 54.600 56.287 0.034 0.000 0.916 241 K CB 0.550 33.079 32.500 0.048 0.000 1.119 241 K HN -0.221 nan 8.250 nan 0.000 0.605 242 P HA -0.035 nan 4.420 nan 0.000 0.217 242 P C -0.158 177.094 177.300 -0.080 0.000 1.150 242 P CA 0.691 63.751 63.100 -0.067 0.000 0.832 242 P CB 0.276 31.901 31.700 -0.124 0.000 0.787 243 I N 0.031 120.577 120.570 -0.040 0.000 2.410 243 I HA 0.318 4.488 4.170 0.000 0.000 0.286 243 I C -2.609 173.604 176.117 0.159 0.000 1.009 243 I CA -3.540 57.764 61.300 0.007 0.000 1.111 243 I CB 1.285 39.220 38.000 -0.108 0.000 1.262 243 I HN -0.249 nan 8.210 nan 0.000 0.443 244 P HA 0.354 nan 4.420 nan 0.000 0.269 244 P C 0.544 178.008 177.300 0.273 0.000 1.209 244 P CA 0.650 63.858 63.100 0.181 0.000 0.776 244 P CB 0.775 32.566 31.700 0.151 0.000 0.876 245 G N 2.558 111.468 108.800 0.183 0.000 2.445 245 G HA2 -0.213 3.747 3.960 0.000 0.000 0.212 245 G HA3 -0.213 3.747 3.960 0.000 0.000 0.212 245 G C -0.157 174.749 174.900 0.010 0.000 1.217 245 G CA -0.588 44.596 45.100 0.140 0.000 1.002 245 G HN 0.445 nan 8.290 nan 0.000 0.574 246 N N 1.425 120.050 118.700 -0.125 0.000 3.105 246 N HA 0.270 5.010 4.740 0.000 0.000 0.309 246 N C -1.164 173.968 175.510 -0.630 0.000 1.291 246 N CA 0.492 53.357 53.050 -0.308 0.000 1.153 246 N CB -0.702 37.550 38.487 -0.393 0.000 1.447 246 N HN 0.387 nan 8.380 nan 0.000 0.555 247 W N -0.303 120.927 121.300 -0.116 0.000 3.097 247 W HA 0.318 4.978 4.660 0.000 0.000 0.335 247 W C -0.078 176.380 176.519 -0.102 0.000 1.114 247 W CA -1.009 56.328 57.345 -0.014 0.000 1.231 247 W CB 0.637 30.176 29.460 0.133 0.000 1.388 247 W HN -0.120 nan 8.180 nan 0.000 0.485 248 N N 1.201 120.015 118.700 0.191 0.000 2.356 248 N HA 0.200 4.940 4.740 0.000 0.000 0.252 248 N C 0.549 176.101 175.510 0.070 0.000 1.241 248 N CA 0.776 53.877 53.050 0.085 0.000 0.861 248 N CB 0.606 39.154 38.487 0.102 0.000 1.075 248 N HN 0.619 nan 8.380 nan 0.000 0.461 249 G N 0.123 108.945 108.800 0.037 0.000 2.616 249 G HA2 0.542 4.502 3.960 0.000 0.000 0.268 249 G HA3 0.542 4.502 3.960 0.000 0.000 0.268 249 G C -0.892 174.022 174.900 0.024 0.000 1.213 249 G CA -0.325 44.797 45.100 0.037 0.000 0.926 249 G HN 0.659 nan 8.290 nan 0.000 0.523 250 A N -0.566 122.264 122.820 0.016 0.000 2.318 250 A HA 0.848 5.168 4.320 0.000 0.000 0.317 250 A C 0.328 177.898 177.584 -0.022 0.000 1.159 250 A CA 0.090 52.121 52.037 -0.010 0.000 0.799 250 A CB 1.460 20.467 19.000 0.012 0.000 1.194 250 A HN 1.407 nan 8.150 nan 0.000 0.479 251 G N -0.913 107.836 108.800 -0.085 0.000 2.788 251 G HA2 0.491 4.451 3.960 0.000 0.000 0.293 251 G HA3 0.491 4.451 3.960 0.000 0.000 0.293 251 G C -0.954 173.832 174.900 -0.189 0.000 1.305 251 G CA -0.362 44.683 45.100 -0.091 0.000 1.005 251 G HN 1.034 nan 8.290 nan 0.000 0.496 252 C N 1.353 120.565 119.300 -0.146 0.000 3.169 252 C HA 0.456 4.916 4.460 0.000 0.000 0.232 252 C C 0.337 175.278 174.990 -0.082 0.000 1.316 252 C CA -0.717 58.181 59.018 -0.199 0.000 1.545 252 C CB -2.283 25.301 27.740 -0.260 0.000 1.785 252 C HN 0.735 nan 8.230 nan 0.000 0.454 253 H N 1.748 120.757 119.070 -0.102 0.000 3.034 253 H HA 0.116 4.672 4.556 0.000 0.000 0.324 253 H C 0.499 175.785 175.328 -0.071 0.000 1.015 253 H CA 0.490 56.504 56.048 -0.056 0.000 1.429 253 H CB 0.697 30.457 29.762 -0.003 0.000 1.429 253 H HN 0.432 nan 8.280 nan 0.000 0.585 254 T N 4.844 119.440 114.554 0.070 0.000 2.770 254 T HA 0.141 4.491 4.350 0.000 0.000 0.283 254 T C 0.135 174.883 174.700 0.080 0.000 0.988 254 T CA -1.087 61.033 62.100 0.033 0.000 0.957 254 T CB 0.508 69.356 68.868 -0.034 0.000 0.930 254 T HN 0.527 nan 8.240 nan 0.000 0.443 255 N N 2.420 121.166 118.700 0.077 0.000 2.479 255 N HA 0.518 5.258 4.740 0.000 0.000 0.285 255 N C -1.162 174.424 175.510 0.127 0.000 1.075 255 N CA -0.374 52.701 53.050 0.042 0.000 0.967 255 N CB 1.174 39.553 38.487 -0.179 0.000 1.137 255 N HN 0.472 nan 8.380 nan 0.000 0.472 256 F N 0.985 120.794 119.950 -0.234 0.000 2.569 256 F HA 0.551 5.078 4.527 0.000 0.000 0.312 256 F C -0.874 174.781 175.800 -0.242 0.000 1.109 256 F CA -1.075 56.724 58.000 -0.335 0.000 0.919 256 F CB 1.275 40.008 39.000 -0.446 0.000 1.211 256 F HN 0.489 nan 8.300 nan 0.000 0.446 257 S N 2.444 117.803 115.700 -0.567 0.000 2.537 257 S HA 0.734 5.204 4.470 0.000 0.000 0.271 257 S C -0.942 173.277 174.600 -0.636 0.000 1.148 257 S CA -0.381 57.472 58.200 -0.578 0.000 0.868 257 S CB 1.393 64.496 63.200 -0.161 0.000 1.115 257 S HN 0.945 nan 8.310 nan 0.000 0.461 258 T N -0.572 113.647 114.554 -0.558 0.000 2.937 258 T HA 0.508 4.858 4.350 0.000 0.000 0.283 258 T C 1.029 175.484 174.700 -0.409 0.000 1.012 258 T CA -0.893 60.961 62.100 -0.410 0.000 0.997 258 T CB 1.394 70.080 68.868 -0.304 0.000 1.136 258 T HN 0.748 nan 8.240 nan 0.000 0.551 259 K N 0.196 120.378 120.400 -0.363 0.000 2.074 259 K HA -0.174 4.146 4.320 0.000 0.000 0.209 259 K C 2.443 178.862 176.600 -0.302 0.000 1.048 259 K CA 1.534 57.623 56.287 -0.330 0.000 0.926 259 K CB -0.897 31.498 32.500 -0.174 0.000 0.713 259 K HN 0.714 nan 8.250 nan 0.000 0.444 260 A N 1.203 123.815 122.820 -0.347 0.000 1.892 260 A HA -0.239 4.081 4.320 0.000 0.000 0.218 260 A C 2.142 179.507 177.584 -0.366 0.000 1.188 260 A CA 2.186 53.925 52.037 -0.495 0.000 0.631 260 A CB -0.541 17.948 19.000 -0.851 0.000 0.822 260 A HN 0.369 nan 8.150 nan 0.000 0.447 261 M N -1.560 117.875 119.600 -0.275 0.000 2.254 261 M HA -0.096 4.384 4.480 0.000 0.000 0.265 261 M C 2.351 178.596 176.300 -0.090 0.000 1.066 261 M CA 1.231 56.462 55.300 -0.115 0.000 1.123 261 M CB -0.263 32.270 32.600 -0.111 0.000 1.388 261 M HN 0.358 nan 8.290 nan 0.000 0.425 262 R N 0.121 120.526 120.500 -0.159 0.000 2.093 262 R HA 0.026 4.366 4.340 0.000 0.000 0.224 262 R C 0.527 176.776 176.300 -0.085 0.000 1.101 262 R CA 0.615 56.641 56.100 -0.123 0.000 0.979 262 R CB -0.067 30.091 30.300 -0.235 0.000 0.877 262 R HN 0.455 nan 8.270 nan 0.000 0.441 263 E N 0.843 120.979 120.200 -0.106 0.000 2.369 263 E HA 0.008 4.358 4.350 0.000 0.000 0.255 263 E C -0.361 176.223 176.600 -0.026 0.000 1.172 263 E CA -0.500 55.860 56.400 -0.066 0.000 0.932 263 E CB 0.555 30.206 29.700 -0.081 0.000 1.040 263 E HN -0.099 nan 8.360 nan 0.000 0.454 264 E N 1.572 121.767 120.200 -0.009 0.000 2.534 264 E HA -0.141 4.209 4.350 0.000 0.000 0.264 264 E C -0.345 176.275 176.600 0.033 0.000 0.981 264 E CA 0.567 56.973 56.400 0.010 0.000 0.948 264 E CB 0.032 29.737 29.700 0.009 0.000 0.934 264 E HN 0.442 nan 8.360 nan 0.000 0.459 265 N N 2.054 120.775 118.700 0.034 0.000 2.693 265 N HA -0.223 4.517 4.740 0.000 0.000 0.249 265 N C 0.844 176.416 175.510 0.103 0.000 1.119 265 N CA 0.849 53.927 53.050 0.048 0.000 0.717 265 N CB -1.159 37.351 38.487 0.039 0.000 1.071 265 N HN 0.636 nan 8.380 nan 0.000 0.555 266 G N 0.440 109.301 108.800 0.103 0.000 2.470 266 G HA2 -0.193 3.767 3.960 0.000 0.000 0.220 266 G HA3 -0.193 3.767 3.960 0.000 0.000 0.220 266 G C 1.586 176.583 174.900 0.162 0.000 1.121 266 G CA 0.810 46.012 45.100 0.170 0.000 0.766 266 G HN 0.363 nan 8.290 nan 0.000 0.553 267 L N 0.842 122.106 121.223 0.069 0.000 2.197 267 L HA -0.080 4.260 4.340 0.000 0.000 0.215 267 L C 2.473 179.345 176.870 0.003 0.000 1.095 267 L CA 2.229 57.085 54.840 0.027 0.000 0.764 267 L CB -0.413 41.644 42.059 -0.002 0.000 0.897 267 L HN 0.232 nan 8.230 nan 0.000 0.436 268 K N -1.381 119.008 120.400 -0.017 0.000 2.026 268 K HA -0.231 4.089 4.320 0.000 0.000 0.208 268 K C 2.113 178.597 176.600 -0.194 0.000 1.048 268 K CA 2.135 58.331 56.287 -0.150 0.000 0.929 268 K CB -0.371 31.962 32.500 -0.278 0.000 0.713 268 K HN 0.443 nan 8.250 nan 0.000 0.439 269 Y N 0.858 121.135 120.300 -0.038 0.000 2.263 269 Y HA -0.107 4.443 4.550 0.000 0.000 0.292 269 Y C 2.176 178.051 175.900 -0.042 0.000 1.130 269 Y CA 0.891 58.970 58.100 -0.036 0.000 1.179 269 Y CB -0.183 38.254 38.460 -0.038 0.000 0.998 269 Y HN 0.002 nan 8.280 nan 0.000 0.532 270 I N 0.320 120.957 120.570 0.112 0.000 2.091 270 I HA -0.375 3.795 4.170 0.000 0.000 0.239 270 I C 2.182 178.215 176.117 -0.140 0.000 1.061 270 I CA 1.854 63.159 61.300 0.008 0.000 1.317 270 I CB -0.392 37.636 38.000 0.047 0.000 1.031 270 I HN 0.247 nan 8.210 nan 0.000 0.401 271 E N 0.228 120.368 120.200 -0.100 0.000 2.153 271 E HA -0.243 4.107 4.350 0.000 0.000 0.194 271 E C 2.095 178.632 176.600 -0.106 0.000 0.988 271 E CA 1.093 57.424 56.400 -0.114 0.000 0.811 271 E CB -0.002 29.646 29.700 -0.087 0.000 0.746 271 E HN 0.457 nan 8.360 nan 0.000 0.466 272 E N -0.101 120.049 120.200 -0.084 0.000 2.051 272 E HA -0.155 4.195 4.350 0.000 0.000 0.192 272 E C 2.141 178.722 176.600 -0.032 0.000 0.991 272 E CA 1.491 57.856 56.400 -0.059 0.000 0.799 272 E CB 0.098 29.767 29.700 -0.052 0.000 0.748 272 E HN 0.208 nan 8.360 nan 0.000 0.449 273 S N 0.709 116.400 115.700 -0.014 0.000 2.387 273 S HA -0.089 4.381 4.470 0.000 0.000 0.226 273 S C 2.056 176.614 174.600 -0.069 0.000 1.026 273 S CA 0.550 58.767 58.200 0.030 0.000 0.972 273 S CB -0.335 62.972 63.200 0.178 0.000 0.814 273 S HN 0.165 nan 8.310 nan 0.000 0.477 274 I N 1.870 122.303 120.570 -0.229 0.000 2.264 274 I HA -0.202 3.969 4.170 0.000 0.000 0.248 274 I C 2.886 178.943 176.117 -0.100 0.000 1.111 274 I CA 1.609 62.797 61.300 -0.186 0.000 1.382 274 I CB -0.362 37.507 38.000 -0.218 0.000 1.060 274 I HN 0.266 nan 8.210 nan 0.000 0.418 275 E N 1.653 121.791 120.200 -0.103 0.000 2.038 275 E HA -0.240 4.110 4.350 0.000 0.000 0.195 275 E C 2.047 178.567 176.600 -0.135 0.000 1.000 275 E CA 1.746 58.079 56.400 -0.111 0.000 0.803 275 E CB -0.060 29.593 29.700 -0.078 0.000 0.750 275 E HN 0.313 nan 8.360 nan 0.000 0.448 276 K N -0.161 120.193 120.400 -0.076 0.000 2.097 276 K HA -0.089 4.231 4.320 0.000 0.000 0.206 276 K C 2.299 178.845 176.600 -0.090 0.000 1.049 276 K CA 1.276 57.534 56.287 -0.047 0.000 0.933 276 K CB -0.228 32.289 32.500 0.029 0.000 0.717 276 K HN 0.161 nan 8.250 nan 0.000 0.442 277 L N 1.174 122.328 121.223 -0.115 0.000 2.046 277 L HA -0.216 4.124 4.340 0.000 0.000 0.208 277 L C 2.593 179.138 176.870 -0.541 0.000 1.077 277 L CA 1.520 56.248 54.840 -0.187 0.000 0.747 277 L CB -0.676 41.385 42.059 0.003 0.000 0.896 277 L HN 0.306 nan 8.230 nan 0.000 0.432 278 S N -0.569 114.583 115.700 -0.914 0.000 2.419 278 S HA -0.227 4.243 4.470 0.000 0.000 0.235 278 S C 1.772 176.009 174.600 -0.604 0.000 1.019 278 S CA 1.104 58.450 58.200 -1.423 0.000 0.982 278 S CB -0.289 62.377 63.200 -0.889 0.000 0.789 278 S HN 0.364 nan 8.310 nan 0.000 0.490 279 K N 0.234 120.439 120.400 -0.325 0.000 2.404 279 K HA 0.302 4.622 4.320 0.000 0.000 0.194 279 K C 1.179 177.746 176.600 -0.056 0.000 1.023 279 K CA 0.061 56.261 56.287 -0.146 0.000 1.094 279 K CB 0.224 32.667 32.500 -0.095 0.000 0.841 279 K HN 0.225 nan 8.250 nan 0.000 0.523 280 R N -1.098 119.380 120.500 -0.037 0.000 2.615 280 R HA 0.074 4.414 4.340 0.000 0.000 0.448 280 R C 0.537 176.986 176.300 0.248 0.000 1.009 280 R CA -0.019 56.155 56.100 0.123 0.000 1.111 280 R CB 0.139 30.538 30.300 0.165 0.000 1.461 280 R HN 0.152 nan 8.270 nan 0.000 0.587 281 H N 0.873 119.992 119.070 0.081 0.000 2.265 281 H HA -0.200 4.356 4.556 0.000 0.000 0.295 281 H C 1.966 177.389 175.328 0.158 0.000 1.084 281 H CA 2.374 58.525 56.048 0.171 0.000 1.261 281 H CB 0.446 30.338 29.762 0.216 0.000 1.360 281 H HN 0.056 nan 8.280 nan 0.000 0.487 282 Q N -0.680 119.220 119.800 0.166 0.000 2.112 282 Q HA -0.218 4.122 4.340 0.000 0.000 0.206 282 Q C 2.167 178.189 176.000 0.037 0.000 0.987 282 Q CA 2.106 57.952 55.803 0.072 0.000 0.858 282 Q CB -0.750 28.056 28.738 0.114 0.000 0.905 282 Q HN 0.729 nan 8.270 nan 0.000 0.420 283 Y N -0.596 119.695 120.300 -0.016 0.000 2.224 283 Y HA -0.253 4.297 4.550 0.000 0.000 0.289 283 Y C 2.110 177.898 175.900 -0.187 0.000 1.146 283 Y CA 2.078 60.138 58.100 -0.065 0.000 1.182 283 Y CB -0.113 38.331 38.460 -0.026 0.000 0.983 283 Y HN 0.322 nan 8.280 nan 0.000 0.524 284 H N -0.857 118.120 119.070 -0.154 0.000 2.363 284 H HA -0.127 4.429 4.556 0.000 0.000 0.301 284 H C 2.198 177.019 175.328 -0.845 0.000 1.074 284 H CA 1.514 57.228 56.048 -0.556 0.000 1.354 284 H CB 0.143 29.583 29.762 -0.535 0.000 1.397 284 H HN 0.309 nan 8.280 nan 0.000 0.516 285 I N 1.053 121.353 120.570 -0.450 0.000 2.208 285 I HA -0.267 3.903 4.170 0.000 0.000 0.245 285 I C 2.499 178.510 176.117 -0.177 0.000 1.097 285 I CA 1.098 62.226 61.300 -0.287 0.000 1.363 285 I CB -0.955 36.903 38.000 -0.237 0.000 1.051 285 I HN 0.161 nan 8.210 nan 0.000 0.413 286 R N 0.242 120.615 120.500 -0.212 0.000 2.139 286 R HA -0.142 4.198 4.340 0.000 0.000 0.243 286 R C 1.943 178.139 176.300 -0.173 0.000 1.145 286 R CA 1.562 57.552 56.100 -0.183 0.000 0.976 286 R CB -0.122 30.035 30.300 -0.237 0.000 0.866 286 R HN 0.401 nan 8.270 nan 0.000 0.449 287 A N -1.328 121.351 122.820 -0.236 0.000 2.308 287 A HA 0.061 4.381 4.320 0.000 0.000 0.217 287 A C 0.988 178.704 177.584 0.219 0.000 1.216 287 A CA 0.027 52.008 52.037 -0.093 0.000 0.864 287 A CB 0.079 18.945 19.000 -0.224 0.000 0.902 287 A HN 0.375 nan 8.150 nan 0.000 0.499 288 Y N 0.315 120.582 120.300 -0.056 0.000 2.468 288 Y HA 0.196 4.746 4.550 0.000 0.000 0.268 288 Y C -0.038 175.851 175.900 -0.019 0.000 1.177 288 Y CA -0.134 57.954 58.100 -0.020 0.000 1.265 288 Y CB 0.366 38.833 38.460 0.012 0.000 1.103 288 Y HN 0.644 nan 8.280 nan 0.000 0.522 289 D N -3.162 117.313 120.400 0.126 0.000 2.685 289 D HA 0.144 4.784 4.640 0.000 0.000 0.236 289 D C -2.887 173.451 176.300 0.062 0.000 1.233 289 D CA -1.973 52.070 54.000 0.072 0.000 0.760 289 D CB 1.437 42.276 40.800 0.065 0.000 1.410 289 D HN -0.336 nan 8.370 nan 0.000 0.439 290 P HA 0.049 nan 4.420 nan 0.000 0.239 290 P C 0.148 177.477 177.300 0.048 0.000 1.184 290 P CA 0.597 63.740 63.100 0.071 0.000 0.760 290 P CB 0.201 31.959 31.700 0.096 0.000 0.884 291 K N -0.799 119.624 120.400 0.039 0.000 2.576 291 K HA 0.329 4.649 4.320 0.000 0.000 0.209 291 K C 0.920 177.531 176.600 0.017 0.000 1.049 291 K CA 0.224 56.526 56.287 0.025 0.000 1.140 291 K CB -0.232 32.282 32.500 0.024 0.000 0.871 291 K HN 0.024 nan 8.250 nan 0.000 0.479 292 G N 0.603 109.410 108.800 0.012 0.000 2.175 292 G HA2 -0.320 3.640 3.960 0.000 0.000 0.265 292 G HA3 -0.320 3.640 3.960 0.000 0.000 0.265 292 G C 0.685 175.581 174.900 -0.007 0.000 0.979 292 G CA 0.514 45.609 45.100 -0.008 0.000 0.663 292 G HN 0.589 nan 8.290 nan 0.000 0.533 293 G N -2.255 106.554 108.800 0.015 0.000 2.260 293 G HA2 -0.015 3.945 3.960 0.000 0.000 0.179 293 G HA3 -0.015 3.945 3.960 0.000 0.000 0.179 293 G C 0.955 175.874 174.900 0.032 0.000 1.002 293 G CA 0.471 45.584 45.100 0.022 0.000 0.677 293 G HN 0.896 nan 8.290 nan 0.000 0.486 294 L N 1.497 122.738 121.223 0.029 0.000 2.093 294 L HA 0.170 4.510 4.340 0.000 0.000 0.208 294 L C 2.347 179.239 176.870 0.037 0.000 1.085 294 L CA 2.266 57.125 54.840 0.031 0.000 0.755 294 L CB -0.552 41.521 42.059 0.024 0.000 0.904 294 L HN 0.195 nan 8.230 nan 0.000 0.435 295 D N -0.800 119.624 120.400 0.039 0.000 2.097 295 D HA -0.164 4.476 4.640 0.000 0.000 0.197 295 D C 1.920 178.250 176.300 0.051 0.000 0.984 295 D CA 0.864 54.890 54.000 0.043 0.000 0.826 295 D CB -0.164 40.663 40.800 0.045 0.000 0.973 295 D HN 0.183 nan 8.370 nan 0.000 0.460 296 N N 0.629 119.364 118.700 0.057 0.000 2.364 296 N HA -0.085 4.655 4.740 0.000 0.000 0.183 296 N C 1.557 177.107 175.510 0.068 0.000 1.022 296 N CA 0.860 53.951 53.050 0.068 0.000 0.883 296 N CB -0.121 38.416 38.487 0.083 0.000 0.965 296 N HN 0.081 nan 8.380 nan 0.000 0.438 297 A N 0.940 123.796 122.820 0.060 0.000 1.986 297 A HA -0.145 4.176 4.320 0.000 0.000 0.220 297 A C 2.180 179.803 177.584 0.065 0.000 1.171 297 A CA 1.229 53.302 52.037 0.060 0.000 0.640 297 A CB -0.364 18.667 19.000 0.052 0.000 0.811 297 A HN 0.326 nan 8.150 nan 0.000 0.451 298 R N -1.461 119.077 120.500 0.064 0.000 2.236 298 R HA 0.013 4.353 4.340 0.000 0.000 0.208 298 R C 2.332 178.677 176.300 0.075 0.000 1.036 298 R CA 1.168 57.309 56.100 0.069 0.000 1.001 298 R CB -0.119 30.216 30.300 0.060 0.000 0.896 298 R HN 0.614 nan 8.270 nan 0.000 0.464 299 R N 0.622 121.165 120.500 0.073 0.000 2.103 299 R HA 0.122 4.462 4.340 0.000 0.000 0.212 299 R C 0.234 176.586 176.300 0.087 0.000 1.107 299 R CA 0.273 56.419 56.100 0.077 0.000 1.025 299 R CB 0.274 30.616 30.300 0.071 0.000 0.929 299 R HN 0.038 nan 8.270 nan 0.000 0.456 300 L N 2.854 124.125 121.223 0.080 0.000 2.401 300 L HA 0.175 4.515 4.340 0.000 0.000 0.283 300 L C 0.390 177.283 176.870 0.038 0.000 1.151 300 L CA -0.131 54.751 54.840 0.069 0.000 0.942 300 L CB 1.294 43.403 42.059 0.083 0.000 1.283 300 L HN 0.385 nan 8.230 nan 0.000 0.442 301 T N -3.138 111.426 114.554 0.016 0.000 3.043 301 T HA 0.333 4.683 4.350 0.000 0.000 0.272 301 T C 1.252 175.752 174.700 -0.333 0.000 0.990 301 T CA 0.323 62.386 62.100 -0.060 0.000 0.897 301 T CB 1.097 70.028 68.868 0.105 0.000 1.111 301 T HN 0.669 nan 8.240 nan 0.000 0.529 302 G N 1.846 110.499 108.800 -0.245 0.000 3.079 302 G HA2 -0.203 3.757 3.960 0.000 0.000 0.214 302 G HA3 -0.203 3.757 3.960 0.000 0.000 0.214 302 G C 0.019 174.756 174.900 -0.272 0.000 1.335 302 G CA -0.160 44.727 45.100 -0.356 0.000 0.822 302 G HN 0.589 nan 8.290 nan 0.000 0.545 303 F N 1.900 121.865 119.950 0.025 0.000 2.480 303 F HA 0.478 5.005 4.527 0.000 0.000 0.319 303 F C 1.830 177.645 175.800 0.025 0.000 1.230 303 F CA 0.516 58.477 58.000 -0.064 0.000 1.285 303 F CB -0.027 38.884 39.000 -0.149 0.000 1.208 303 F HN 0.442 nan 8.300 nan 0.000 0.579 304 H N -0.963 118.220 119.070 0.189 0.000 2.791 304 H HA -0.188 4.368 4.556 0.000 0.000 0.302 304 H C -0.048 175.316 175.328 0.059 0.000 1.198 304 H CA 0.517 56.620 56.048 0.091 0.000 1.145 304 H CB -2.178 27.640 29.762 0.094 0.000 1.385 304 H HN 0.773 nan 8.280 nan 0.000 0.409 305 E N -0.780 119.480 120.200 0.100 0.000 2.271 305 E HA -0.178 4.172 4.350 0.000 0.000 0.223 305 E C 0.105 176.751 176.600 0.076 0.000 1.223 305 E CA 1.068 57.504 56.400 0.060 0.000 0.704 305 E CB -1.100 28.625 29.700 0.041 0.000 1.194 305 E HN 0.754 nan 8.360 nan 0.000 0.375 306 T N -2.825 111.769 114.554 0.066 0.000 2.906 306 T HA 0.670 5.020 4.350 0.000 0.000 0.295 306 T C 0.311 175.010 174.700 -0.001 0.000 1.061 306 T CA -0.494 61.641 62.100 0.057 0.000 1.000 306 T CB 1.935 70.855 68.868 0.088 0.000 1.103 306 T HN 0.228 nan 8.240 nan 0.000 0.486 307 S N 1.975 117.672 115.700 -0.005 0.000 2.624 307 S HA 0.328 4.798 4.470 0.000 0.000 0.263 307 S C 0.190 174.770 174.600 -0.033 0.000 1.287 307 S CA -0.987 57.190 58.200 -0.039 0.000 0.990 307 S CB 0.209 63.381 63.200 -0.046 0.000 0.950 307 S HN 0.836 nan 8.310 nan 0.000 0.561 308 N N 0.167 118.831 118.700 -0.060 0.000 2.514 308 N HA 0.109 4.849 4.740 0.000 0.000 0.277 308 N C 0.900 176.435 175.510 0.042 0.000 1.126 308 N CA -0.269 52.754 53.050 -0.045 0.000 0.978 308 N CB 0.752 39.189 38.487 -0.083 0.000 1.106 308 N HN 0.799 nan 8.380 nan 0.000 0.461 309 I N 3.180 123.795 120.570 0.075 0.000 2.530 309 I HA -0.269 3.901 4.170 0.000 0.000 0.257 309 I C 1.085 177.356 176.117 0.257 0.000 1.179 309 I CA 1.002 62.397 61.300 0.157 0.000 1.440 309 I CB 0.101 38.163 38.000 0.104 0.000 1.087 309 I HN 0.509 nan 8.210 nan 0.000 0.440 310 N N 0.593 119.375 118.700 0.138 0.000 2.395 310 N HA 0.003 4.743 4.740 0.000 0.000 0.175 310 N C -0.292 175.229 175.510 0.017 0.000 1.029 310 N CA 0.689 53.808 53.050 0.115 0.000 0.897 310 N CB 0.107 38.625 38.487 0.052 0.000 0.991 310 N HN 0.380 nan 8.380 nan 0.000 0.441 311 D N 0.180 120.522 120.400 -0.096 0.000 2.391 311 D HA 0.130 4.770 4.640 0.000 0.000 0.245 311 D C -0.691 175.373 176.300 -0.393 0.000 1.069 311 D CA -0.517 53.361 54.000 -0.203 0.000 0.831 311 D CB 1.523 42.262 40.800 -0.102 0.000 1.204 311 D HN -0.070 nan 8.370 nan 0.000 0.503 312 F N 2.092 121.681 119.950 -0.601 0.000 2.418 312 F HA 0.293 4.820 4.527 0.000 0.000 0.341 312 F C 0.350 176.044 175.800 -0.176 0.000 1.120 312 F CA 0.281 58.029 58.000 -0.420 0.000 1.232 312 F CB 0.703 39.535 39.000 -0.281 0.000 1.175 312 F HN 0.332 nan 8.300 nan 0.000 0.569 313 S N 3.670 118.998 115.700 -0.619 0.000 2.565 313 S HA 0.905 5.375 4.470 0.000 0.000 0.269 313 S C -1.257 173.091 174.600 -0.420 0.000 1.153 313 S CA -0.561 57.466 58.200 -0.288 0.000 0.835 313 S CB 1.277 64.376 63.200 -0.168 0.000 1.122 313 S HN 1.183 nan 8.310 nan 0.000 0.462 314 A N 0.113 122.854 122.820 -0.130 0.000 2.566 314 A HA 1.069 5.389 4.320 0.000 0.000 0.292 314 A C -0.072 177.486 177.584 -0.043 0.000 1.112 314 A CA -0.473 51.512 52.037 -0.087 0.000 0.707 314 A CB 1.325 20.338 19.000 0.022 0.000 1.302 314 A HN 2.298 nan 8.150 nan 0.000 0.409 315 G N -0.951 107.827 108.800 -0.037 0.000 2.556 315 G HA2 0.579 4.539 3.960 0.000 0.000 0.294 315 G HA3 0.579 4.539 3.960 0.000 0.000 0.294 315 G C -1.386 173.501 174.900 -0.021 0.000 1.516 315 G CA -0.319 44.764 45.100 -0.028 0.000 0.824 315 G HN 1.238 nan 8.290 nan 0.000 0.535 316 V N 1.431 121.333 119.914 -0.020 0.000 2.555 316 V HA 0.434 4.554 4.120 0.000 0.000 0.286 316 V C 1.523 177.608 176.094 -0.014 0.000 1.044 316 V CA 0.816 63.106 62.300 -0.018 0.000 1.026 316 V CB 0.692 32.504 31.823 -0.019 0.000 0.981 316 V HN 2.489 nan 8.190 nan 0.000 0.480 317 A N 4.016 126.830 122.820 -0.010 0.000 2.665 317 A HA -0.224 4.096 4.320 0.000 0.000 0.301 317 A C 0.618 178.197 177.584 -0.008 0.000 1.509 317 A CA 1.123 53.158 52.037 -0.003 0.000 0.789 317 A CB -1.611 17.390 19.000 0.000 0.000 1.024 317 A HN 0.934 nan 8.150 nan 0.000 0.460 318 N N 0.002 118.693 118.700 -0.016 0.000 2.527 318 N HA 0.308 5.048 4.740 0.000 0.000 0.236 318 N C 1.184 176.676 175.510 -0.030 0.000 0.999 318 N CA -0.792 52.242 53.050 -0.025 0.000 0.935 318 N CB 0.414 38.880 38.487 -0.035 0.000 1.132 318 N HN 0.338 nan 8.380 nan 0.000 0.511 319 R N 1.945 122.432 120.500 -0.022 0.000 2.152 319 R HA -0.020 4.320 4.340 0.000 0.000 0.232 319 R C 1.217 177.501 176.300 -0.025 0.000 1.117 319 R CA 1.006 57.095 56.100 -0.018 0.000 0.981 319 R CB -0.350 29.945 30.300 -0.008 0.000 0.870 319 R HN 0.542 nan 8.270 nan 0.000 0.451 320 G N -0.295 108.485 108.800 -0.033 0.000 3.284 320 G HA2 0.328 4.288 3.960 0.000 0.000 0.236 320 G HA3 0.328 4.288 3.960 0.000 0.000 0.236 320 G C 0.159 175.021 174.900 -0.063 0.000 1.158 320 G CA 0.241 45.318 45.100 -0.038 0.000 0.774 320 G HN 0.318 nan 8.290 nan 0.000 0.545 321 A N -0.434 122.338 122.820 -0.079 0.000 2.294 321 A HA 0.686 5.006 4.320 0.000 0.000 0.330 321 A C 1.491 178.986 177.584 -0.150 0.000 1.133 321 A CA -0.018 51.946 52.037 -0.123 0.000 0.836 321 A CB 1.075 20.002 19.000 -0.122 0.000 1.190 321 A HN 0.075 nan 8.150 nan 0.000 0.492 322 S N -0.243 115.306 115.700 -0.251 0.000 2.382 322 S HA -0.005 4.465 4.470 0.000 0.000 0.228 322 S C 0.627 175.115 174.600 -0.186 0.000 1.027 322 S CA 1.113 59.156 58.200 -0.262 0.000 0.991 322 S CB -0.260 62.596 63.200 -0.572 0.000 0.823 322 S HN 0.533 nan 8.310 nan 0.000 0.469 323 I N 0.662 121.103 120.570 -0.215 0.000 2.582 323 I HA 0.446 4.616 4.170 0.000 0.000 0.292 323 I C -0.159 175.954 176.117 -0.007 0.000 1.066 323 I CA -0.509 60.781 61.300 -0.018 0.000 1.053 323 I CB 1.943 39.973 38.000 0.050 0.000 1.241 323 I HN 0.039 nan 8.210 nan 0.000 0.421 324 R N 5.915 126.451 120.500 0.061 0.000 2.534 324 R HA 0.683 5.023 4.340 0.000 0.000 0.301 324 R C -1.422 174.934 176.300 0.093 0.000 0.961 324 R CA -0.592 55.531 56.100 0.039 0.000 0.871 324 R CB 1.648 31.952 30.300 0.007 0.000 1.170 324 R HN 0.574 nan 8.270 nan 0.000 0.446 325 I N 6.704 127.299 120.570 0.042 0.000 2.304 325 I HA 0.293 4.463 4.170 0.000 0.000 0.291 325 I C -1.972 174.126 176.117 -0.031 0.000 1.018 325 I CA -2.498 58.810 61.300 0.014 0.000 1.260 325 I CB 1.607 39.602 38.000 -0.010 0.000 1.390 325 I HN 0.425 nan 8.210 nan 0.000 0.475 326 P HA 0.002 nan 4.420 nan 0.000 0.265 326 P C 0.628 177.894 177.300 -0.057 0.000 1.187 326 P CA -0.049 63.009 63.100 -0.070 0.000 0.766 326 P CB 0.623 32.224 31.700 -0.164 0.000 0.820 327 R N 1.993 122.482 120.500 -0.019 0.000 2.094 327 R HA -0.180 4.160 4.340 0.000 0.000 0.239 327 R C 1.921 178.209 176.300 -0.021 0.000 1.137 327 R CA 2.603 58.694 56.100 -0.014 0.000 0.943 327 R CB -0.935 29.366 30.300 0.001 0.000 0.850 327 R HN 0.634 nan 8.270 nan 0.000 0.433 328 T N -2.015 112.530 114.554 -0.015 0.000 3.035 328 T HA 0.002 4.352 4.350 0.000 0.000 0.268 328 T C 1.830 176.509 174.700 -0.035 0.000 1.109 328 T CA 0.954 63.047 62.100 -0.011 0.000 1.119 328 T CB 0.003 68.879 68.868 0.015 0.000 0.900 328 T HN 0.055 nan 8.240 nan 0.000 0.503 329 V N 1.602 121.464 119.914 -0.086 0.000 2.379 329 V HA 0.078 4.198 4.120 0.000 0.000 0.245 329 V C 3.066 179.120 176.094 -0.067 0.000 1.044 329 V CA 1.754 63.983 62.300 -0.119 0.000 1.036 329 V CB -1.307 30.359 31.823 -0.263 0.000 0.664 329 V HN 0.669 nan 8.190 nan 0.000 0.453 330 G N -0.716 108.051 108.800 -0.055 0.000 2.418 330 G HA2 -0.236 3.724 3.960 0.000 0.000 0.217 330 G HA3 -0.236 3.724 3.960 0.000 0.000 0.217 330 G C 1.449 176.335 174.900 -0.023 0.000 1.158 330 G CA 0.605 45.684 45.100 -0.034 0.000 0.771 330 G HN 0.471 nan 8.290 nan 0.000 0.545 331 Q N 0.743 120.533 119.800 -0.018 0.000 1.975 331 Q HA -0.127 4.213 4.340 0.000 0.000 0.205 331 Q C 2.189 178.185 176.000 -0.007 0.000 0.990 331 Q CA 1.620 57.417 55.803 -0.009 0.000 0.845 331 Q CB -0.520 28.216 28.738 -0.003 0.000 0.913 331 Q HN 0.643 nan 8.270 nan 0.000 0.420 332 E N 0.546 120.742 120.200 -0.006 0.000 2.489 332 E HA 0.023 4.374 4.350 0.000 0.000 0.193 332 E C -0.217 176.381 176.600 -0.002 0.000 1.057 332 E CA -0.175 56.225 56.400 -0.000 0.000 0.866 332 E CB 0.103 29.807 29.700 0.006 0.000 0.916 332 E HN 0.249 nan 8.360 nan 0.000 0.500 333 K N 0.626 121.021 120.400 -0.008 0.000 3.088 333 K HA -0.257 4.063 4.320 0.000 0.000 0.273 333 K C -0.475 176.127 176.600 0.003 0.000 1.111 333 K CA 1.133 57.417 56.287 -0.006 0.000 0.803 333 K CB -1.849 30.649 32.500 -0.003 0.000 1.226 333 K HN 0.288 nan 8.250 nan 0.000 0.485 334 K N -2.100 118.299 120.400 -0.002 0.000 2.556 334 K HA 0.733 5.053 4.320 0.000 0.000 0.274 334 K C 0.291 176.887 176.600 -0.006 0.000 0.966 334 K CA -0.666 55.623 56.287 0.004 0.000 0.865 334 K CB 2.374 34.879 32.500 0.008 0.000 1.444 334 K HN 0.058 nan 8.250 nan 0.000 0.433 335 G N 0.187 108.993 108.800 0.010 0.000 1.894 335 G HA2 0.073 4.033 3.960 0.000 0.000 0.076 335 G HA3 0.073 4.033 3.960 0.000 0.000 0.076 335 G C -1.736 173.235 174.900 0.118 0.000 0.954 335 G CA 0.012 45.144 45.100 0.054 0.000 1.214 335 G HN 1.161 nan 8.290 nan 0.000 0.409 336 Y N -0.471 119.862 120.300 0.054 0.000 2.670 336 Y HA 0.822 5.372 4.550 0.000 0.000 0.334 336 Y C -0.705 175.300 175.900 0.175 0.000 1.185 336 Y CA -1.738 56.390 58.100 0.047 0.000 1.053 336 Y CB 0.749 39.210 38.460 0.001 0.000 1.298 336 Y HN 1.254 nan 8.280 nan 0.000 0.459 337 F N -0.719 119.362 119.950 0.218 0.000 2.618 337 F HA 0.774 5.301 4.527 0.000 0.000 0.332 337 F C -0.869 175.151 175.800 0.365 0.000 1.061 337 F CA -1.245 56.858 58.000 0.172 0.000 0.974 337 F CB 2.180 41.247 39.000 0.112 0.000 1.310 337 F HN 0.698 nan 8.300 nan 0.000 0.491 338 E N 1.410 121.838 120.200 0.380 0.000 2.165 338 E HA 0.133 4.483 4.350 0.000 0.000 0.266 338 E C -1.736 175.007 176.600 0.239 0.000 0.889 338 E CA -0.732 55.810 56.400 0.238 0.000 0.756 338 E CB 1.118 30.937 29.700 0.198 0.000 1.131 338 E HN 0.687 nan 8.360 nan 0.000 0.411 339 D N 4.111 124.628 120.400 0.194 0.000 2.339 339 D HA 0.109 4.749 4.640 0.000 0.000 0.241 339 D C 0.270 176.614 176.300 0.074 0.000 1.183 339 D CA -0.122 54.008 54.000 0.216 0.000 0.859 339 D CB 0.616 41.593 40.800 0.296 0.000 1.067 339 D HN 0.472 nan 8.370 nan 0.000 0.484 340 R N 2.840 123.331 120.500 -0.015 0.000 2.356 340 R HA 0.176 4.516 4.340 0.000 0.000 0.234 340 R C 1.488 177.832 176.300 0.073 0.000 0.929 340 R CA -0.015 55.984 56.100 -0.169 0.000 1.084 340 R CB 0.638 30.713 30.300 -0.375 0.000 1.105 340 R HN 0.250 nan 8.270 nan 0.000 0.515 341 R N 0.706 121.305 120.500 0.165 0.000 2.100 341 R HA 0.055 4.395 4.340 0.000 0.000 0.220 341 R C -1.658 174.783 176.300 0.234 0.000 1.091 341 R CA 0.044 56.304 56.100 0.266 0.000 0.986 341 R CB -0.942 29.619 30.300 0.436 0.000 0.888 341 R HN 0.105 nan 8.270 nan 0.000 0.444 342 P HA -0.029 nan 4.420 nan 0.000 0.267 342 P C -0.308 176.960 177.300 -0.054 0.000 1.205 342 P CA 0.409 63.380 63.100 -0.215 0.000 0.765 342 P CB 1.190 32.572 31.700 -0.528 0.000 0.828 343 S N 3.096 118.788 115.700 -0.012 0.000 2.579 343 S HA 0.223 4.693 4.470 0.000 0.000 0.275 343 S C 1.648 176.199 174.600 -0.082 0.000 1.345 343 S CA 0.086 58.281 58.200 -0.008 0.000 1.031 343 S CB 0.084 63.299 63.200 0.025 0.000 0.892 343 S HN 0.450 nan 8.310 nan 0.000 0.529 344 A N 3.234 126.015 122.820 -0.065 0.000 2.131 344 A HA -0.118 4.202 4.320 0.000 0.000 0.220 344 A C 1.619 179.107 177.584 -0.160 0.000 1.158 344 A CA 1.727 53.697 52.037 -0.112 0.000 0.665 344 A CB -0.738 18.257 19.000 -0.009 0.000 0.795 344 A HN 0.961 nan 8.150 nan 0.000 0.460 345 N N -0.157 118.500 118.700 -0.070 0.000 2.238 345 N HA 0.046 4.786 4.740 0.000 0.000 0.222 345 N C 0.393 175.846 175.510 -0.095 0.000 1.133 345 N CA 0.353 53.374 53.050 -0.049 0.000 0.854 345 N CB -1.588 36.956 38.487 0.096 0.000 1.041 345 N HN 0.526 nan 8.380 nan 0.000 0.510 346 C N -0.397 118.808 119.300 -0.157 0.000 2.705 346 C HA 0.404 4.865 4.460 0.000 0.000 0.382 346 C C 0.565 175.437 174.990 -0.197 0.000 1.322 346 C CA -1.220 57.722 59.018 -0.127 0.000 2.290 346 C CB 0.263 27.900 27.740 -0.171 0.000 2.650 346 C HN 0.353 nan 8.230 nan 0.000 0.695 347 D N 2.581 122.953 120.400 -0.046 0.000 2.313 347 D HA 0.304 4.944 4.640 0.000 0.000 0.239 347 D C -1.108 175.119 176.300 -0.123 0.000 1.142 347 D CA -2.149 51.873 54.000 0.036 0.000 0.847 347 D CB 1.441 42.445 40.800 0.340 0.000 1.082 347 D HN 0.422 nan 8.370 nan 0.000 0.480 348 P HA -0.125 nan 4.420 nan 0.000 0.218 348 P C 1.598 178.764 177.300 -0.224 0.000 1.149 348 P CA 0.865 63.718 63.100 -0.412 0.000 0.817 348 P CB 0.013 31.349 31.700 -0.608 0.000 0.785 349 F N 0.686 120.696 119.950 0.101 0.000 2.126 349 F HA -0.182 4.345 4.527 0.000 0.000 0.299 349 F C 2.933 178.760 175.800 0.045 0.000 1.096 349 F CA 1.376 59.436 58.000 0.100 0.000 1.255 349 F CB -1.031 38.092 39.000 0.206 0.000 0.997 349 F HN 0.003 nan 8.300 nan 0.000 0.479 350 S N 0.023 115.865 115.700 0.237 0.000 2.382 350 S HA -0.131 4.339 4.470 0.000 0.000 0.228 350 S C 2.043 176.708 174.600 0.108 0.000 1.027 350 S CA 1.255 59.546 58.200 0.152 0.000 0.991 350 S CB -0.487 62.795 63.200 0.136 0.000 0.823 350 S HN 0.105 nan 8.310 nan 0.000 0.469 351 V N 1.906 121.838 119.914 0.031 0.000 2.323 351 V HA -0.114 4.006 4.120 0.000 0.000 0.244 351 V C 2.939 179.013 176.094 -0.034 0.000 1.041 351 V CA 2.117 64.415 62.300 -0.003 0.000 1.025 351 V CB -1.437 30.214 31.823 -0.286 0.000 0.656 351 V HN 0.823 nan 8.190 nan 0.000 0.451 352 T N -1.576 112.845 114.554 -0.222 0.000 2.777 352 T HA -0.253 4.097 4.350 0.000 0.000 0.266 352 T C 1.755 176.401 174.700 -0.090 0.000 1.040 352 T CA 1.699 63.526 62.100 -0.454 0.000 1.141 352 T CB -0.378 67.940 68.868 -0.917 0.000 0.868 352 T HN 0.570 nan 8.240 nan 0.000 0.444 353 E N 1.753 121.971 120.200 0.029 0.000 2.033 353 E HA -0.182 4.168 4.350 0.000 0.000 0.199 353 E C 2.540 179.231 176.600 0.151 0.000 1.011 353 E CA 1.266 57.731 56.400 0.108 0.000 0.815 353 E CB -0.547 29.228 29.700 0.125 0.000 0.755 353 E HN 0.598 nan 8.360 nan 0.000 0.451 354 A N 1.048 123.964 122.820 0.161 0.000 1.917 354 A HA -0.208 4.112 4.320 0.000 0.000 0.219 354 A C 2.253 180.020 177.584 0.306 0.000 1.182 354 A CA 1.499 53.647 52.037 0.184 0.000 0.633 354 A CB -0.764 18.239 19.000 0.004 0.000 0.819 354 A HN 0.350 nan 8.150 nan 0.000 0.448 355 L N -0.544 120.870 121.223 0.318 0.000 2.017 355 L HA -0.188 4.152 4.340 0.000 0.000 0.208 355 L C 2.492 179.502 176.870 0.233 0.000 1.073 355 L CA 0.901 55.930 54.840 0.315 0.000 0.745 355 L CB -0.491 41.594 42.059 0.042 0.000 0.894 355 L HN 0.323 nan 8.230 nan 0.000 0.432 356 I N -0.025 120.646 120.570 0.169 0.000 2.127 356 I HA -0.298 3.872 4.170 0.000 0.000 0.241 356 I C 2.702 178.948 176.117 0.215 0.000 1.075 356 I CA 1.576 63.002 61.300 0.210 0.000 1.334 356 I CB -1.231 36.884 38.000 0.192 0.000 1.040 356 I HN 0.280 nan 8.210 nan 0.000 0.405 357 R N -0.093 120.527 120.500 0.201 0.000 2.096 357 R HA -0.180 4.160 4.340 0.000 0.000 0.240 357 R C 2.281 178.698 176.300 0.194 0.000 1.139 357 R CA 2.220 58.436 56.100 0.194 0.000 0.952 357 R CB -0.592 29.824 30.300 0.194 0.000 0.854 357 R HN 0.384 nan 8.270 nan 0.000 0.436 358 T N -0.515 114.184 114.554 0.242 0.000 2.851 358 T HA -0.068 4.282 4.350 0.000 0.000 0.262 358 T C 1.896 176.733 174.700 0.227 0.000 1.043 358 T CA 0.998 63.241 62.100 0.237 0.000 1.140 358 T CB -0.021 69.084 68.868 0.396 0.000 0.872 358 T HN 0.355 nan 8.240 nan 0.000 0.446 359 C N 0.244 119.722 119.300 0.297 0.000 2.512 359 C HA 0.338 4.798 4.460 0.000 0.000 0.276 359 C C 2.161 177.311 174.990 0.266 0.000 1.368 359 C CA 0.019 59.227 59.018 0.317 0.000 1.755 359 C CB -0.678 27.378 27.740 0.526 0.000 2.008 359 C HN 0.365 nan 8.230 nan 0.000 0.511 360 L N -0.859 120.511 121.223 0.246 0.000 2.653 360 L HA 0.338 4.678 4.340 0.000 0.000 0.230 360 L C 1.452 178.401 176.870 0.130 0.000 1.055 360 L CA 1.291 56.244 54.840 0.189 0.000 0.880 360 L CB -0.227 41.958 42.059 0.210 0.000 1.195 360 L HN 0.158 nan 8.230 nan 0.000 0.492 361 L N -0.578 120.725 121.223 0.134 0.000 2.741 361 L HA 0.237 4.577 4.340 0.000 0.000 0.237 361 L C 0.013 176.948 176.870 0.108 0.000 1.178 361 L CA -0.150 54.757 54.840 0.113 0.000 0.973 361 L CB -0.658 41.478 42.059 0.129 0.000 1.255 361 L HN 0.294 nan 8.230 nan 0.000 0.498 362 N N 1.016 119.781 118.700 0.108 0.000 2.693 362 N HA -0.221 4.519 4.740 0.000 0.000 0.250 362 N C -0.228 175.336 175.510 0.091 0.000 1.033 362 N CA 0.492 53.594 53.050 0.086 0.000 0.747 362 N CB -0.882 37.637 38.487 0.054 0.000 0.964 362 N HN 0.568 nan 8.380 nan 0.000 0.540 363 E N 0.155 120.440 120.200 0.141 0.000 2.390 363 E HA 0.287 4.637 4.350 0.000 0.000 0.261 363 E C 0.725 177.414 176.600 0.148 0.000 1.076 363 E CA 0.386 56.932 56.400 0.244 0.000 0.905 363 E CB 0.754 30.656 29.700 0.338 0.000 0.984 363 E HN 0.374 nan 8.360 nan 0.000 0.427 364 T N -1.737 112.940 114.554 0.204 0.000 2.716 364 T HA 0.754 5.104 4.350 0.000 0.000 0.286 364 T C 0.306 174.984 174.700 -0.037 0.000 1.052 364 T CA -0.440 61.684 62.100 0.038 0.000 1.024 364 T CB 1.752 70.649 68.868 0.048 0.000 1.349 364 T HN 0.834 nan 8.240 nan 0.000 0.525 365 G N 0.121 108.874 108.800 -0.077 0.000 2.610 365 G HA2 0.017 3.977 3.960 0.000 0.000 0.304 365 G HA3 0.017 3.977 3.960 0.000 0.000 0.304 365 G C -0.765 174.070 174.900 -0.109 0.000 1.309 365 G CA 0.016 45.047 45.100 -0.115 0.000 0.906 365 G HN 0.747 nan 8.290 nan 0.000 0.521 366 D N 0.737 121.099 120.400 -0.064 0.000 2.395 366 D HA 0.316 4.956 4.640 0.000 0.000 0.213 366 D C 0.677 177.047 176.300 0.116 0.000 1.110 366 D CA 0.817 54.850 54.000 0.055 0.000 0.835 366 D CB 0.917 41.740 40.800 0.039 0.000 0.965 366 D HN 0.531 nan 8.370 nan 0.000 0.505 367 E N 0.525 120.725 120.200 -0.000 0.000 2.352 367 E HA 0.264 4.614 4.350 0.000 0.000 0.280 367 E C -2.581 173.989 176.600 -0.049 0.000 0.930 367 E CA -1.895 54.534 56.400 0.049 0.000 0.765 367 E CB 2.544 32.227 29.700 -0.029 0.000 1.219 367 E HN -0.207 nan 8.360 nan 0.000 0.434 368 P HA 0.052 nan 4.420 nan 0.000 0.267 368 P C -0.666 176.664 177.300 0.050 0.000 1.209 368 P CA 0.157 63.333 63.100 0.125 0.000 0.763 368 P CB 0.092 31.926 31.700 0.222 0.000 0.816 369 F N 1.772 121.764 119.950 0.071 0.000 2.602 369 F HA 0.029 4.556 4.527 0.000 0.000 0.367 369 F C 1.674 177.461 175.800 -0.020 0.000 1.126 369 F CA 0.806 58.772 58.000 -0.056 0.000 1.321 369 F CB 0.292 39.160 39.000 -0.219 0.000 1.094 369 F HN 0.304 nan 8.300 nan 0.000 0.594 370 Q N 1.773 121.635 119.800 0.103 0.000 2.205 370 Q HA 0.463 4.803 4.340 0.000 0.000 0.249 370 Q C -1.134 174.832 176.000 -0.056 0.000 0.948 370 Q CA -0.500 55.377 55.803 0.123 0.000 0.895 370 Q CB 1.744 30.542 28.738 0.099 0.000 1.249 370 Q HN 0.593 nan 8.270 nan 0.000 0.458 371 Y N -0.809 119.545 120.300 0.090 0.000 3.323 371 Y HA 0.474 5.024 4.550 0.000 0.000 0.285 371 Y C -0.236 175.689 175.900 0.040 0.000 1.897 371 Y CA -0.929 57.206 58.100 0.059 0.000 0.959 371 Y CB 0.836 39.324 38.460 0.048 0.000 1.453 371 Y HN 0.293 nan 8.280 nan 0.000 0.602 372 K N 0.000 120.548 120.400 0.247 0.000 2.780 372 K HA 0.000 4.320 4.320 0.000 0.000 0.191 372 K CA 0.000 56.364 56.287 0.128 0.000 0.838 372 K CB 0.000 32.555 32.500 0.092 0.000 1.064 372 K HN 0.000 nan 8.250 nan 0.000 0.543