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_M 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 0.000 174.737 174.700 0.062 0.000 1.109 3 T CA 0.000 62.190 62.100 0.149 0.000 1.349 3 T CB 0.000 68.951 68.868 0.138 0.000 0.612 4 S N 1.821 117.475 115.700 -0.076 0.000 2.563 4 S HA 0.595 5.065 4.470 0.000 0.000 0.284 4 S C 1.854 176.377 174.600 -0.129 0.000 1.331 4 S CA 0.127 58.273 58.200 -0.090 0.000 1.047 4 S CB 1.031 64.163 63.200 -0.113 0.000 0.859 4 S HN 0.864 nan 8.310 nan 0.000 0.514 5 A N 3.883 126.708 122.820 0.008 0.000 1.908 5 A HA -0.039 4.281 4.320 0.000 0.000 0.218 5 A C 2.399 179.984 177.584 0.001 0.000 1.181 5 A CA 2.028 54.122 52.037 0.094 0.000 0.627 5 A CB -1.448 17.592 19.000 0.066 0.000 0.818 5 A HN 1.000 nan 8.150 nan 0.000 0.445 6 S N 0.553 116.213 115.700 -0.068 0.000 2.423 6 S HA -0.133 4.337 4.470 0.000 0.000 0.231 6 S C 2.156 176.678 174.600 -0.129 0.000 1.014 6 S CA 1.394 59.545 58.200 -0.081 0.000 0.965 6 S CB -0.450 62.694 63.200 -0.092 0.000 0.785 6 S HN 0.911 nan 8.310 nan 0.000 0.495 7 S N 1.798 117.362 115.700 -0.226 0.000 2.447 7 S HA -0.129 4.341 4.470 0.000 0.000 0.233 7 S C 1.359 175.789 174.600 -0.283 0.000 1.006 7 S CA 0.726 58.759 58.200 -0.278 0.000 0.957 7 S CB -0.650 62.358 63.200 -0.320 0.000 0.773 7 S HN 0.625 nan 8.310 nan 0.000 0.507 8 H N 0.907 119.969 119.070 -0.013 0.000 2.551 8 H HA 0.371 4.927 4.556 0.000 0.000 0.266 8 H C 0.661 175.982 175.328 -0.011 0.000 0.977 8 H CA -0.063 55.982 56.048 -0.005 0.000 1.163 8 H CB -0.285 29.477 29.762 0.001 0.000 1.381 8 H HN 0.401 nan 8.280 nan 0.000 0.581 9 L N 1.677 122.928 121.223 0.047 0.000 2.467 9 L HA -0.025 4.315 4.340 0.000 0.000 0.270 9 L C 1.339 178.219 176.870 0.017 0.000 1.205 9 L CA -0.134 54.721 54.840 0.025 0.000 0.828 9 L CB 0.330 42.384 42.059 -0.008 0.000 1.101 9 L HN 0.123 nan 8.230 nan 0.000 0.479 10 N N 2.094 120.807 118.700 0.021 0.000 2.406 10 N HA -0.056 4.684 4.740 0.000 0.000 0.274 10 N C 0.558 176.073 175.510 0.009 0.000 1.249 10 N CA 0.022 53.083 53.050 0.020 0.000 0.951 10 N CB 0.777 39.279 38.487 0.026 0.000 1.241 10 N HN 0.430 nan 8.380 nan 0.000 0.485 11 K N 2.842 123.238 120.400 -0.006 0.000 2.211 11 K HA -0.018 4.302 4.320 0.000 0.000 0.203 11 K C 1.738 178.334 176.600 -0.006 0.000 1.050 11 K CA 0.646 56.919 56.287 -0.024 0.000 0.945 11 K CB -0.572 31.894 32.500 -0.057 0.000 0.732 11 K HN 0.649 nan 8.250 nan 0.000 0.451 12 G N 1.303 110.105 108.800 0.003 0.000 2.450 12 G HA2 -0.215 3.745 3.960 0.000 0.000 0.220 12 G HA3 -0.215 3.745 3.960 0.000 0.000 0.220 12 G C 1.667 176.582 174.900 0.025 0.000 1.130 12 G CA 0.447 45.551 45.100 0.007 0.000 0.760 12 G HN 0.229 nan 8.290 nan 0.000 0.557 13 I N 0.047 120.646 120.570 0.049 0.000 2.202 13 I HA -0.129 4.041 4.170 0.000 0.000 0.242 13 I C 2.764 178.996 176.117 0.191 0.000 1.091 13 I CA 1.224 62.587 61.300 0.105 0.000 1.368 13 I CB -0.179 37.893 38.000 0.120 0.000 1.058 13 I HN 0.129 nan 8.210 nan 0.000 0.410 14 K N 0.529 121.005 120.400 0.128 0.000 2.020 14 K HA -0.319 4.002 4.320 0.000 0.000 0.212 14 K C 2.233 178.907 176.600 0.123 0.000 1.050 14 K CA 1.929 58.288 56.287 0.122 0.000 0.929 14 K CB -0.163 32.351 32.500 0.024 0.000 0.714 14 K HN 0.088 nan 8.250 nan 0.000 0.443 15 Q N 0.876 120.709 119.800 0.055 0.000 2.096 15 Q HA -0.163 4.177 4.340 0.000 0.000 0.208 15 Q C 2.000 178.016 176.000 0.026 0.000 0.993 15 Q CA 1.882 57.702 55.803 0.028 0.000 0.862 15 Q CB -0.642 28.096 28.738 0.001 0.000 0.915 15 Q HN 0.233 nan 8.270 nan 0.000 0.416 16 V N -0.220 119.697 119.914 0.005 0.000 2.282 16 V HA -0.299 3.821 4.120 0.000 0.000 0.249 16 V C 1.924 177.956 176.094 -0.103 0.000 1.057 16 V CA 2.193 64.441 62.300 -0.087 0.000 1.032 16 V CB -0.681 31.027 31.823 -0.191 0.000 0.645 16 V HN 0.412 nan 8.190 nan 0.000 0.447 17 Y N -1.955 118.340 120.300 -0.008 0.000 2.263 17 Y HA -0.109 4.441 4.550 0.000 0.000 0.292 17 Y C 2.472 178.371 175.900 -0.003 0.000 1.130 17 Y CA 0.964 59.062 58.100 -0.004 0.000 1.179 17 Y CB -0.314 38.144 38.460 -0.004 0.000 0.998 17 Y HN 0.141 nan 8.280 nan 0.000 0.532 18 M N -0.462 119.225 119.600 0.146 0.000 2.460 18 M HA -0.095 4.385 4.480 0.000 0.000 0.263 18 M C 1.565 177.893 176.300 0.047 0.000 1.071 18 M CA 1.194 56.544 55.300 0.082 0.000 1.096 18 M CB -1.218 31.414 32.600 0.053 0.000 1.408 18 M HN 0.262 nan 8.290 nan 0.000 0.463 19 S N -0.812 114.905 115.700 0.028 0.000 2.583 19 S HA 0.335 4.805 4.470 0.000 0.000 0.239 19 S C 0.384 174.987 174.600 0.006 0.000 0.966 19 S CA -0.494 57.712 58.200 0.009 0.000 0.973 19 S CB -0.509 62.687 63.200 -0.007 0.000 0.794 19 S HN 0.312 nan 8.310 nan 0.000 0.463 20 L N 2.521 123.756 121.223 0.020 0.000 2.367 20 L HA 0.373 4.713 4.340 0.000 0.000 0.275 20 L C -2.247 174.638 176.870 0.025 0.000 1.129 20 L CA -2.003 52.848 54.840 0.019 0.000 0.839 20 L CB 0.068 42.151 42.059 0.041 0.000 1.133 20 L HN 0.057 nan 8.230 nan 0.000 0.453 21 P HA -0.022 nan 4.420 nan 0.000 0.264 21 P C 0.010 177.326 177.300 0.026 0.000 1.193 21 P CA -0.174 62.939 63.100 0.020 0.000 0.763 21 P CB 0.536 32.244 31.700 0.014 0.000 0.810 22 Q N 2.749 122.567 119.800 0.030 0.000 2.354 22 Q HA 0.165 4.505 4.340 0.000 0.000 0.203 22 Q C 0.809 176.827 176.000 0.029 0.000 0.933 22 Q CA 0.649 56.472 55.803 0.034 0.000 0.901 22 Q CB -0.070 28.692 28.738 0.041 0.000 1.007 22 Q HN 0.538 nan 8.270 nan 0.000 0.495 23 G N 1.130 109.945 108.800 0.024 0.000 2.548 23 G HA2 -0.295 3.665 3.960 0.000 0.000 0.208 23 G HA3 -0.295 3.665 3.960 0.000 0.000 0.208 23 G C -0.231 174.681 174.900 0.019 0.000 1.308 23 G CA -0.002 45.110 45.100 0.020 0.000 0.924 23 G HN 0.293 nan 8.290 nan 0.000 0.540 24 E N 0.515 120.724 120.200 0.015 0.000 2.216 24 E HA 0.052 4.402 4.350 0.000 0.000 0.192 24 E C 1.095 177.703 176.600 0.015 0.000 0.988 24 E CA 0.633 57.041 56.400 0.013 0.000 0.834 24 E CB 0.006 29.711 29.700 0.009 0.000 0.772 24 E HN 0.348 nan 8.360 nan 0.000 0.479 25 K N 1.071 121.481 120.400 0.016 0.000 2.276 25 K HA 0.209 4.529 4.320 0.000 0.000 0.259 25 K C -0.184 176.431 176.600 0.025 0.000 1.001 25 K CA 0.026 56.323 56.287 0.016 0.000 0.927 25 K CB 1.318 33.827 32.500 0.015 0.000 0.969 25 K HN -0.141 nan 8.250 nan 0.000 0.490 26 V N 1.798 121.728 119.914 0.026 0.000 2.760 26 V HA 0.172 4.292 4.120 0.000 0.000 0.309 26 V C -0.590 175.533 176.094 0.048 0.000 1.077 26 V CA -0.949 61.374 62.300 0.038 0.000 0.910 26 V CB 2.086 33.930 31.823 0.034 0.000 1.008 26 V HN 0.631 nan 8.190 nan 0.000 0.424 27 Q N 2.491 122.332 119.800 0.069 0.000 2.241 27 Q HA 0.777 5.117 4.340 0.000 0.000 0.254 27 Q C -0.366 175.706 176.000 0.121 0.000 0.917 27 Q CA -0.469 55.389 55.803 0.092 0.000 0.919 27 Q CB 2.192 30.993 28.738 0.104 0.000 1.237 27 Q HN 0.888 nan 8.270 nan 0.000 0.434 28 A N 3.218 126.131 122.820 0.155 0.000 2.319 28 A HA 0.543 4.863 4.320 0.000 0.000 0.310 28 A C -0.899 176.894 177.584 0.349 0.000 1.152 28 A CA -0.657 51.511 52.037 0.218 0.000 0.783 28 A CB 0.845 19.988 19.000 0.239 0.000 1.184 28 A HN 0.841 nan 8.150 nan 0.000 0.474 29 M N 3.420 123.201 119.600 0.302 0.000 2.080 29 M HA 0.506 4.986 4.480 0.000 0.000 0.350 29 M C -1.733 174.786 176.300 0.364 0.000 1.173 29 M CA -0.347 55.163 55.300 0.350 0.000 1.052 29 M CB 0.249 33.003 32.600 0.257 0.000 1.577 29 M HN 0.635 nan 8.290 nan 0.000 0.455 30 Y N 5.589 126.072 120.300 0.305 0.000 2.316 30 Y HA 0.458 5.008 4.550 0.000 0.000 0.331 30 Y C -0.206 175.871 175.900 0.295 0.000 1.083 30 Y CA -0.347 57.949 58.100 0.327 0.000 1.206 30 Y CB 0.610 39.347 38.460 0.462 0.000 1.195 30 Y HN 0.552 nan 8.280 nan 0.000 0.497 31 I N 4.160 124.909 120.570 0.299 0.000 2.441 31 I HA 0.429 4.599 4.170 0.000 0.000 0.295 31 I C -0.809 175.567 176.117 0.432 0.000 0.994 31 I CA -0.663 60.706 61.300 0.115 0.000 1.144 31 I CB 1.243 39.095 38.000 -0.247 0.000 1.314 31 I HN 0.759 nan 8.210 nan 0.000 0.445 32 W N 5.376 126.651 121.300 -0.041 0.000 3.003 32 W HA 0.761 5.421 4.660 0.000 0.000 0.362 32 W C -2.128 174.327 176.519 -0.107 0.000 1.213 32 W CA -1.038 56.260 57.345 -0.078 0.000 1.157 32 W CB 0.445 29.804 29.460 -0.168 0.000 1.493 32 W HN 0.064 nan 8.180 nan 0.000 0.589 33 I N 2.925 123.541 120.570 0.076 0.000 2.331 33 I HA 0.103 4.273 4.170 0.000 0.000 0.292 33 I C 0.438 176.578 176.117 0.037 0.000 0.998 33 I CA -0.584 60.641 61.300 -0.125 0.000 1.267 33 I CB 0.547 38.368 38.000 -0.300 0.000 1.386 33 I HN 0.363 nan 8.210 nan 0.000 0.476 34 D N 4.341 124.719 120.400 -0.037 0.000 2.461 34 D HA -0.076 4.564 4.640 0.000 0.000 0.231 34 D C 1.344 177.746 176.300 0.170 0.000 1.208 34 D CA 0.634 54.681 54.000 0.078 0.000 0.879 34 D CB 1.006 41.866 40.800 0.100 0.000 1.220 34 D HN 0.783 nan 8.370 nan 0.000 0.480 35 G N 0.105 109.056 108.800 0.251 0.000 2.535 35 G HA2 -0.205 3.755 3.960 0.000 0.000 0.218 35 G HA3 -0.205 3.755 3.960 0.000 0.000 0.218 35 G C 1.337 176.347 174.900 0.184 0.000 1.122 35 G CA 1.329 46.576 45.100 0.245 0.000 0.769 35 G HN 0.582 nan 8.290 nan 0.000 0.549 36 T N -2.804 111.857 114.554 0.179 0.000 3.088 36 T HA 0.320 4.670 4.350 0.000 0.000 0.259 36 T C 2.097 176.864 174.700 0.112 0.000 1.122 36 T CA 0.942 63.096 62.100 0.090 0.000 1.095 36 T CB 0.004 68.914 68.868 0.071 0.000 0.930 36 T HN 1.152 nan 8.240 nan 0.000 0.508 37 G N 1.320 110.203 108.800 0.138 0.000 2.175 37 G HA2 -0.307 3.653 3.960 0.000 0.000 0.265 37 G HA3 -0.307 3.653 3.960 0.000 0.000 0.265 37 G C 0.622 175.691 174.900 0.282 0.000 0.979 37 G CA 0.744 45.951 45.100 0.179 0.000 0.663 37 G HN 0.609 nan 8.290 nan 0.000 0.533 38 E N -0.934 119.418 120.200 0.252 0.000 2.441 38 E HA 0.256 4.606 4.350 0.000 0.000 0.207 38 E C 1.565 178.371 176.600 0.343 0.000 0.803 38 E CA 0.177 56.784 56.400 0.344 0.000 1.240 38 E CB 0.575 30.413 29.700 0.230 0.000 1.233 38 E HN 0.431 nan 8.360 nan 0.000 0.590 39 G N 1.329 110.244 108.800 0.192 0.000 2.448 39 G HA2 0.549 4.509 3.960 0.000 0.000 0.285 39 G HA3 0.549 4.509 3.960 0.000 0.000 0.285 39 G C -0.604 174.322 174.900 0.043 0.000 1.176 39 G CA -0.430 44.739 45.100 0.116 0.000 0.852 39 G HN -0.082 nan 8.290 nan 0.000 0.530 40 L N 1.059 122.296 121.223 0.023 0.000 2.334 40 L HA 0.644 4.984 4.340 0.000 0.000 0.273 40 L C 0.176 176.879 176.870 -0.277 0.000 1.013 40 L CA -1.072 53.734 54.840 -0.056 0.000 0.816 40 L CB 1.867 44.076 42.059 0.249 0.000 1.278 40 L HN 0.353 nan 8.230 nan 0.000 0.431 41 R N 1.128 121.208 120.500 -0.700 0.000 2.919 41 R HA 0.839 5.179 4.340 0.000 0.000 0.260 41 R C -1.003 174.647 176.300 -1.083 0.000 1.067 41 R CA -0.607 54.854 56.100 -1.064 0.000 1.003 41 R CB 1.940 31.145 30.300 -1.825 0.000 1.192 41 R HN 0.904 nan 8.270 nan 0.000 0.488 42 C N -1.452 117.383 119.300 -0.775 0.000 3.292 42 C HA 0.757 5.217 4.460 0.000 0.000 0.338 42 C C -1.275 173.723 174.990 0.014 0.000 1.323 42 C CA -1.052 57.805 59.018 -0.268 0.000 1.232 42 C CB 2.077 29.811 27.740 -0.011 0.000 1.517 42 C HN 0.960 nan 8.230 nan 0.000 0.470 43 K N 0.239 120.787 120.400 0.247 0.000 2.571 43 K HA 0.846 5.166 4.320 0.000 0.000 0.289 43 K C -1.373 175.467 176.600 0.400 0.000 1.028 43 K CA -0.306 56.114 56.287 0.222 0.000 0.895 43 K CB 1.705 34.249 32.500 0.074 0.000 1.534 43 K HN 0.713 nan 8.250 nan 0.000 0.421 44 T N 1.108 115.902 114.554 0.399 0.000 2.861 44 T HA 0.494 4.844 4.350 0.000 0.000 0.287 44 T C -1.137 173.777 174.700 0.355 0.000 1.003 44 T CA -0.939 61.392 62.100 0.385 0.000 0.977 44 T CB 1.168 70.179 68.868 0.238 0.000 0.996 44 T HN 0.650 nan 8.240 nan 0.000 0.448 45 R N 0.613 121.197 120.500 0.140 0.000 2.807 45 R HA 0.739 5.079 4.340 0.000 0.000 0.276 45 R C -0.974 175.295 176.300 -0.050 0.000 0.979 45 R CA -0.867 55.164 56.100 -0.116 0.000 0.928 45 R CB 0.779 30.666 30.300 -0.689 0.000 1.191 45 R HN 0.434 nan 8.270 nan 0.000 0.471 46 T N 2.900 117.421 114.554 -0.056 0.000 2.907 46 T HA 0.352 4.702 4.350 0.000 0.000 0.298 46 T C 0.208 174.876 174.700 -0.053 0.000 1.017 46 T CA -0.375 61.709 62.100 -0.027 0.000 1.118 46 T CB 0.544 69.403 68.868 -0.016 0.000 0.948 46 T HN 0.298 nan 8.240 nan 0.000 0.531 47 L N 1.648 122.859 121.223 -0.021 0.000 2.323 47 L HA 0.454 4.794 4.340 0.000 0.000 0.265 47 L C 0.763 177.626 176.870 -0.011 0.000 1.012 47 L CA -0.987 53.840 54.840 -0.022 0.000 0.820 47 L CB 1.665 43.723 42.059 -0.002 0.000 1.334 47 L HN 0.554 nan 8.230 nan 0.000 0.427 48 D N -0.009 120.383 120.400 -0.014 0.000 2.289 48 D HA 0.015 4.655 4.640 0.000 0.000 0.207 48 D C 0.326 176.625 176.300 -0.002 0.000 0.966 48 D CA 0.750 54.745 54.000 -0.009 0.000 0.868 48 D CB 0.599 41.392 40.800 -0.012 0.000 0.943 48 D HN 0.588 nan 8.370 nan 0.000 0.514 49 S N -1.103 114.597 115.700 0.000 0.000 2.611 49 S HA 0.175 4.645 4.470 0.000 0.000 0.268 49 S C -0.810 173.793 174.600 0.006 0.000 1.156 49 S CA -1.069 57.134 58.200 0.004 0.000 0.817 49 S CB 2.275 65.475 63.200 0.001 0.000 1.122 49 S HN -0.028 nan 8.310 nan 0.000 0.466 50 E N 2.504 122.709 120.200 0.008 0.000 2.328 50 E HA 0.235 4.585 4.350 0.000 0.000 0.265 50 E C -1.957 174.645 176.600 0.002 0.000 1.057 50 E CA -1.514 54.892 56.400 0.009 0.000 0.916 50 E CB 0.232 29.937 29.700 0.010 0.000 0.993 50 E HN 0.393 nan 8.360 nan 0.000 0.446 51 P HA -0.000 nan 4.420 nan 0.000 0.268 51 P C -0.286 177.006 177.300 -0.014 0.000 1.205 51 P CA -0.123 62.973 63.100 -0.006 0.000 0.771 51 P CB 1.163 32.859 31.700 -0.006 0.000 0.858 52 K N 1.196 121.587 120.400 -0.016 0.000 2.379 52 K HA 0.282 4.602 4.320 0.000 0.000 0.194 52 K C 0.627 177.209 176.600 -0.030 0.000 1.031 52 K CA 0.346 56.621 56.287 -0.021 0.000 1.037 52 K CB -0.069 32.422 32.500 -0.016 0.000 0.824 52 K HN 0.778 nan 8.250 nan 0.000 0.516 53 G N -2.008 106.772 108.800 -0.032 0.000 2.489 53 G HA2 0.108 4.068 3.960 0.000 0.000 0.291 53 G HA3 0.108 4.068 3.960 0.000 0.000 0.291 53 G C -0.198 174.676 174.900 -0.043 0.000 1.487 53 G CA -0.288 44.785 45.100 -0.044 0.000 0.795 53 G HN -0.136 nan 8.290 nan 0.000 0.513 54 V N 0.217 120.097 119.914 -0.056 0.000 2.546 54 V HA -0.174 3.946 4.120 0.000 0.000 0.254 54 V C 2.446 178.525 176.094 -0.025 0.000 1.076 54 V CA 3.333 65.602 62.300 -0.051 0.000 1.087 54 V CB -0.472 31.317 31.823 -0.058 0.000 0.674 54 V HN 0.802 nan 8.190 nan 0.000 0.470 55 E N 0.242 120.431 120.200 -0.017 0.000 2.204 55 E HA -0.187 4.163 4.350 0.000 0.000 0.195 55 E C 1.963 178.561 176.600 -0.002 0.000 0.990 55 E CA 1.444 57.841 56.400 -0.006 0.000 0.821 55 E CB -0.333 29.363 29.700 -0.006 0.000 0.750 55 E HN 0.747 nan 8.360 nan 0.000 0.477 56 E N 0.255 120.451 120.200 -0.007 0.000 2.511 56 E HA 0.033 4.383 4.350 0.000 0.000 0.196 56 E C -0.174 176.430 176.600 0.007 0.000 1.066 56 E CA -0.005 56.394 56.400 -0.002 0.000 0.871 56 E CB 0.048 29.744 29.700 -0.007 0.000 0.863 56 E HN 0.258 nan 8.360 nan 0.000 0.520 57 L N 2.946 124.178 121.223 0.015 0.000 2.292 57 L HA 0.278 4.618 4.340 0.000 0.000 0.284 57 L C -1.959 174.963 176.870 0.087 0.000 1.065 57 L CA -2.253 52.615 54.840 0.046 0.000 0.806 57 L CB 0.485 42.553 42.059 0.015 0.000 1.175 57 L HN -0.140 nan 8.230 nan 0.000 0.431 58 P HA 0.054 nan 4.420 nan 0.000 0.268 58 P C -0.556 176.854 177.300 0.183 0.000 1.208 58 P CA -0.221 62.927 63.100 0.081 0.000 0.777 58 P CB 0.613 32.303 31.700 -0.017 0.000 0.875 59 E N 0.212 120.504 120.200 0.152 0.000 2.391 59 E HA 0.214 4.564 4.350 0.000 0.000 0.255 59 E C -0.615 176.150 176.600 0.275 0.000 1.187 59 E CA 0.147 56.689 56.400 0.235 0.000 0.941 59 E CB 0.493 30.297 29.700 0.174 0.000 1.010 59 E HN 0.445 nan 8.360 nan 0.000 0.458 60 W N 0.736 122.081 121.300 0.076 0.000 2.961 60 W HA 0.262 4.922 4.660 0.000 0.000 0.368 60 W C -1.389 175.082 176.519 -0.080 0.000 1.213 60 W CA -0.587 56.713 57.345 -0.076 0.000 1.173 60 W CB 0.910 30.159 29.460 -0.353 0.000 1.487 60 W HN 0.651 nan 8.180 nan 0.000 0.585 61 N N 0.914 119.523 118.700 -0.151 0.000 2.774 61 N HA 0.714 5.454 4.740 0.000 0.000 0.264 61 N C -1.406 173.749 175.510 -0.592 0.000 1.415 61 N CA -0.389 52.350 53.050 -0.518 0.000 0.815 61 N CB 2.908 41.029 38.487 -0.611 0.000 1.514 61 N HN 0.373 nan 8.380 nan 0.000 0.523 62 F N -2.350 117.199 119.950 -0.668 0.000 2.817 62 F HA 0.428 4.955 4.527 0.000 0.000 0.317 62 F C -1.661 173.932 175.800 -0.346 0.000 1.168 62 F CA -1.133 56.552 58.000 -0.525 0.000 0.911 62 F CB 0.846 39.502 39.000 -0.575 0.000 1.337 62 F HN 0.266 nan 8.300 nan 0.000 0.464 63 D N 0.983 121.371 120.400 -0.019 0.000 2.365 63 D HA 0.278 4.918 4.640 0.000 0.000 0.237 63 D C 1.162 177.486 176.300 0.040 0.000 1.190 63 D CA 0.364 54.311 54.000 -0.088 0.000 0.867 63 D CB 1.477 42.255 40.800 -0.035 0.000 1.050 63 D HN 0.882 nan 8.370 nan 0.000 0.491 64 G N 2.373 111.058 108.800 -0.191 0.000 2.509 64 G HA2 -0.229 3.731 3.960 0.000 0.000 0.218 64 G HA3 -0.229 3.731 3.960 0.000 0.000 0.218 64 G C 1.417 176.346 174.900 0.049 0.000 1.124 64 G CA 0.924 46.020 45.100 -0.008 0.000 0.776 64 G HN 0.541 nan 8.290 nan 0.000 0.547 65 S N -0.104 115.591 115.700 -0.009 0.000 2.489 65 S HA 0.056 4.526 4.470 0.000 0.000 0.228 65 S C 2.009 176.582 174.600 -0.044 0.000 0.995 65 S CA 1.152 59.345 58.200 -0.011 0.000 0.934 65 S CB 0.019 63.204 63.200 -0.026 0.000 0.771 65 S HN 0.114 nan 8.310 nan 0.000 0.522 66 S N 1.480 117.156 115.700 -0.041 0.000 2.575 66 S HA 0.124 4.594 4.470 0.000 0.000 0.215 66 S C 1.115 175.573 174.600 -0.236 0.000 0.966 66 S CA 0.614 58.745 58.200 -0.115 0.000 0.911 66 S CB 0.223 63.390 63.200 -0.054 0.000 0.780 66 S HN 0.884 nan 8.310 nan 0.000 0.514 67 T N -1.620 112.836 114.554 -0.164 0.000 3.393 67 T HA 0.384 4.734 4.350 0.000 0.000 0.298 67 T C 0.229 174.856 174.700 -0.121 0.000 1.004 67 T CA -0.593 61.381 62.100 -0.211 0.000 0.956 67 T CB -1.087 67.861 68.868 0.133 0.000 1.182 67 T HN 0.198 nan 8.240 nan 0.000 0.497 68 F N 0.780 120.781 119.950 0.086 0.000 3.074 68 F HA -0.216 4.311 4.527 0.000 0.000 0.287 68 F C 1.029 176.879 175.800 0.083 0.000 0.932 68 F CA 0.277 58.317 58.000 0.067 0.000 0.995 68 F CB -2.319 36.712 39.000 0.051 0.000 0.966 68 F HN 0.394 nan 8.300 nan 0.000 0.721 69 Q N -0.647 119.273 119.800 0.200 0.000 2.113 69 Q HA 0.259 4.599 4.340 0.000 0.000 0.225 69 Q C 0.395 176.455 176.000 0.100 0.000 0.786 69 Q CA 0.521 56.424 55.803 0.167 0.000 0.989 69 Q CB 1.383 30.248 28.738 0.210 0.000 1.174 69 Q HN 0.458 nan 8.270 nan 0.000 0.470 70 S N -0.905 114.840 115.700 0.076 0.000 2.636 70 S HA 0.417 4.887 4.470 0.000 0.000 0.266 70 S C -1.648 172.971 174.600 0.030 0.000 1.147 70 S CA -0.969 57.258 58.200 0.045 0.000 0.815 70 S CB 1.296 64.503 63.200 0.011 0.000 1.119 70 S HN 0.047 nan 8.310 nan 0.000 0.470 71 E N 0.528 120.736 120.200 0.013 0.000 2.227 71 E HA 0.624 4.974 4.350 0.000 0.000 0.268 71 E C 1.447 178.028 176.600 -0.032 0.000 0.990 71 E CA -0.318 56.082 56.400 0.001 0.000 0.856 71 E CB 0.429 30.133 29.700 0.006 0.000 1.159 71 E HN 0.908 nan 8.360 nan 0.000 0.401 72 G N 1.436 110.218 108.800 -0.029 0.000 3.889 72 G HA2 -0.471 3.489 3.960 0.000 0.000 0.260 72 G HA3 -0.471 3.489 3.960 0.000 0.000 0.260 72 G C 1.480 176.335 174.900 -0.075 0.000 0.899 72 G CA 2.320 47.393 45.100 -0.045 0.000 0.756 72 G HN 0.605 nan 8.290 nan 0.000 1.407 73 S N 0.039 115.685 115.700 -0.090 0.000 2.368 73 S HA -0.054 4.416 4.470 0.000 0.000 0.225 73 S C 1.361 175.850 174.600 -0.184 0.000 1.030 73 S CA 1.361 59.490 58.200 -0.118 0.000 0.999 73 S CB -0.099 63.036 63.200 -0.107 0.000 0.844 73 S HN 0.445 nan 8.310 nan 0.000 0.459 74 N N 1.836 120.376 118.700 -0.266 0.000 3.025 74 N HA 0.270 5.010 4.740 0.000 0.000 0.315 74 N C 0.467 175.807 175.510 -0.282 0.000 1.511 74 N CA 0.377 53.161 53.050 -0.444 0.000 1.097 74 N CB 0.972 38.833 38.487 -1.042 0.000 1.395 74 N HN 0.612 nan 8.380 nan 0.000 0.511 75 S N -1.066 114.525 115.700 -0.181 0.000 2.470 75 S HA -0.070 4.400 4.470 0.000 0.000 0.225 75 S C 0.610 175.096 174.600 -0.190 0.000 1.006 75 S CA -0.161 57.956 58.200 -0.138 0.000 0.934 75 S CB -0.114 63.021 63.200 -0.108 0.000 0.778 75 S HN 0.398 nan 8.310 nan 0.000 0.517 76 D N 1.777 122.053 120.400 -0.207 0.000 2.443 76 D HA 0.217 4.857 4.640 0.000 0.000 0.239 76 D C 0.048 176.089 176.300 -0.431 0.000 1.136 76 D CA 0.318 54.113 54.000 -0.342 0.000 0.879 76 D CB 0.526 41.162 40.800 -0.273 0.000 1.195 76 D HN 0.243 nan 8.370 nan 0.000 0.443 77 M N 0.598 119.682 119.600 -0.860 0.000 2.631 77 M HA 0.357 4.837 4.480 0.000 0.000 0.288 77 M C -1.395 174.241 176.300 -1.107 0.000 1.260 77 M CA -0.943 53.852 55.300 -0.842 0.000 0.842 77 M CB 2.301 34.285 32.600 -1.026 0.000 1.743 77 M HN 0.342 nan 8.290 nan 0.000 0.461 78 Y N 0.874 121.002 120.300 -0.287 0.000 2.409 78 Y HA 0.630 5.180 4.550 0.000 0.000 0.343 78 Y C -0.696 175.211 175.900 0.011 0.000 0.973 78 Y CA -0.681 57.360 58.100 -0.098 0.000 1.064 78 Y CB 1.667 40.130 38.460 0.004 0.000 1.207 78 Y HN 0.440 nan 8.280 nan 0.000 0.452 79 L N 4.011 125.333 121.223 0.165 0.000 2.296 79 L HA 0.657 4.997 4.340 0.000 0.000 0.286 79 L C -1.005 176.038 176.870 0.289 0.000 1.023 79 L CA -0.945 53.998 54.840 0.172 0.000 0.812 79 L CB 1.291 43.426 42.059 0.127 0.000 1.223 79 L HN 0.326 nan 8.230 nan 0.000 0.421 80 V N 4.317 124.389 119.914 0.263 0.000 2.350 80 V HA 0.322 4.442 4.120 0.000 0.000 0.285 80 V C -2.167 174.010 176.094 0.138 0.000 1.014 80 V CA -1.980 60.458 62.300 0.230 0.000 0.831 80 V CB 1.418 33.403 31.823 0.270 0.000 1.000 80 V HN 0.570 nan 8.190 nan 0.000 0.433 81 P HA 0.054 nan 4.420 nan 0.000 0.263 81 P C 0.325 177.633 177.300 0.013 0.000 1.175 81 P CA 0.651 63.755 63.100 0.006 0.000 0.761 81 P CB 0.957 32.647 31.700 -0.017 0.000 0.794 82 A N 2.819 125.637 122.820 -0.003 0.000 1.917 82 A HA 0.629 4.949 4.320 0.000 0.000 0.200 82 A C 0.524 178.156 177.584 0.079 0.000 1.671 82 A CA 0.930 52.984 52.037 0.029 0.000 1.034 82 A CB 0.011 18.999 19.000 -0.021 0.000 1.057 82 A HN 0.562 nan 8.150 nan 0.000 0.507 83 A N -0.334 122.567 122.820 0.135 0.000 2.449 83 A HA 0.753 5.073 4.320 0.000 0.000 0.302 83 A C -0.817 176.744 177.584 -0.038 0.000 1.048 83 A CA -0.245 51.836 52.037 0.074 0.000 0.708 83 A CB 1.046 20.213 19.000 0.277 0.000 1.274 83 A HN 0.462 nan 8.150 nan 0.000 0.410 84 M N 1.872 121.274 119.600 -0.330 0.000 2.456 84 M HA 0.825 5.305 4.480 0.000 0.000 0.324 84 M C -2.034 173.885 176.300 -0.634 0.000 1.124 84 M CA -0.431 54.698 55.300 -0.284 0.000 0.959 84 M CB 1.198 33.688 32.600 -0.182 0.000 1.692 84 M HN 0.669 nan 8.290 nan 0.000 0.444 85 F N 1.161 121.099 119.950 -0.020 0.000 2.643 85 F HA 0.568 5.095 4.527 0.000 0.000 0.314 85 F C -0.334 175.456 175.800 -0.016 0.000 1.096 85 F CA -0.920 57.058 58.000 -0.038 0.000 0.953 85 F CB 1.620 40.581 39.000 -0.066 0.000 1.345 85 F HN 0.454 nan 8.300 nan 0.000 0.468 86 R N 0.590 121.198 120.500 0.179 0.000 2.543 86 R HA 0.163 4.503 4.340 0.000 0.000 0.277 86 R C -0.865 175.552 176.300 0.194 0.000 1.074 86 R CA -0.468 55.710 56.100 0.129 0.000 1.076 86 R CB 0.282 30.576 30.300 -0.011 0.000 0.993 86 R HN 0.408 nan 8.270 nan 0.000 0.459 87 D N 3.687 124.202 120.400 0.191 0.000 2.339 87 D HA 0.080 4.720 4.640 0.000 0.000 0.241 87 D C -1.593 174.711 176.300 0.007 0.000 1.183 87 D CA -2.211 51.867 54.000 0.130 0.000 0.859 87 D CB 1.380 42.285 40.800 0.176 0.000 1.067 87 D HN 0.269 nan 8.370 nan 0.000 0.484 88 P HA 0.022 nan 4.420 nan 0.000 0.240 88 P C 1.051 177.995 177.300 -0.594 0.000 1.190 88 P CA 0.366 63.122 63.100 -0.572 0.000 0.781 88 P CB 0.014 31.313 31.700 -0.669 0.000 0.931 89 F N 0.155 120.078 119.950 -0.046 0.000 2.473 89 F HA 0.205 4.732 4.527 0.000 0.000 0.294 89 F C 2.385 178.161 175.800 -0.039 0.000 1.103 89 F CA 0.426 58.396 58.000 -0.050 0.000 1.442 89 F CB -0.211 38.786 39.000 -0.006 0.000 1.097 89 F HN -0.210 nan 8.300 nan 0.000 0.547 90 R N -0.251 120.317 120.500 0.113 0.000 2.419 90 R HA 0.208 4.548 4.340 0.000 0.000 0.235 90 R C -0.206 176.117 176.300 0.039 0.000 0.899 90 R CA -0.139 56.013 56.100 0.086 0.000 1.048 90 R CB 0.459 30.836 30.300 0.128 0.000 1.182 90 R HN -0.033 nan 8.270 nan 0.000 0.544 91 K N 0.757 121.155 120.400 -0.004 0.000 2.217 91 K HA -0.129 4.191 4.320 0.000 0.000 0.777 91 K C -1.265 175.435 176.600 0.167 0.000 2.546 91 K CA 0.562 56.878 56.287 0.047 0.000 1.648 91 K CB -0.404 32.097 32.500 0.003 0.000 2.776 91 K HN 0.025 nan 8.250 nan 0.000 0.158 92 D N 1.776 122.322 120.400 0.244 0.000 2.449 92 D HA 0.029 4.669 4.640 0.000 0.000 0.236 92 D C -1.366 174.992 176.300 0.096 0.000 1.149 92 D CA -0.811 53.277 54.000 0.146 0.000 0.878 92 D CB 0.348 41.217 40.800 0.114 0.000 1.198 92 D HN 0.251 nan 8.370 nan 0.000 0.446 93 P HA 0.025 nan 4.420 nan 0.000 0.255 93 P C -0.287 177.054 177.300 0.068 0.000 1.301 93 P CA -0.065 63.071 63.100 0.059 0.000 0.817 93 P CB 0.401 32.125 31.700 0.041 0.000 1.259 94 N N 1.473 120.228 118.700 0.092 0.000 2.445 94 N HA 0.200 4.940 4.740 0.000 0.000 0.264 94 N C 0.245 175.822 175.510 0.112 0.000 1.227 94 N CA 0.055 53.165 53.050 0.101 0.000 0.963 94 N CB 0.949 39.504 38.487 0.113 0.000 1.188 94 N HN -0.020 nan 8.380 nan 0.000 0.491 95 K N 1.110 121.579 120.400 0.115 0.000 2.426 95 K HA 0.479 4.799 4.320 0.000 0.000 0.251 95 K C -0.566 176.116 176.600 0.136 0.000 0.941 95 K CA -0.542 55.810 56.287 0.109 0.000 0.808 95 K CB 1.942 34.478 32.500 0.059 0.000 1.265 95 K HN 0.386 nan 8.250 nan 0.000 0.432 96 L N 1.476 122.792 121.223 0.154 0.000 2.307 96 L HA 0.503 4.843 4.340 0.000 0.000 0.282 96 L C -0.287 176.650 176.870 0.113 0.000 1.051 96 L CA -1.181 53.748 54.840 0.148 0.000 0.804 96 L CB 1.453 43.622 42.059 0.183 0.000 1.197 96 L HN 0.145 nan 8.230 nan 0.000 0.431 97 V N 3.579 123.508 119.914 0.025 0.000 2.340 97 V HA 0.213 4.333 4.120 0.000 0.000 0.277 97 V C -0.331 175.798 176.094 0.058 0.000 1.017 97 V CA -0.484 61.770 62.300 -0.077 0.000 0.820 97 V CB 1.198 32.712 31.823 -0.516 0.000 1.028 97 V HN 0.406 nan 8.190 nan 0.000 0.436 98 F N 4.884 124.850 119.950 0.027 0.000 2.495 98 F HA 0.503 5.030 4.527 0.000 0.000 0.365 98 F C 0.380 176.228 175.800 0.080 0.000 1.090 98 F CA -0.467 57.579 58.000 0.076 0.000 1.235 98 F CB 0.454 39.563 39.000 0.182 0.000 1.119 98 F HN 0.431 nan 8.300 nan 0.000 0.562 99 C N 4.904 124.007 119.300 -0.328 0.000 2.719 99 C HA 0.499 4.959 4.460 0.000 0.000 0.327 99 C C -0.186 174.540 174.990 -0.440 0.000 1.238 99 C CA -0.927 57.941 59.018 -0.250 0.000 1.727 99 C CB 1.839 29.597 27.740 0.030 0.000 2.256 99 C HN 0.757 nan 8.230 nan 0.000 0.489 100 E N 0.382 120.442 120.200 -0.233 0.000 2.214 100 E HA 0.560 4.910 4.350 0.000 0.000 0.274 100 E C -1.246 175.204 176.600 -0.250 0.000 0.977 100 E CA -0.351 55.878 56.400 -0.285 0.000 0.827 100 E CB 1.711 31.279 29.700 -0.220 0.000 1.130 100 E HN 0.428 nan 8.360 nan 0.000 0.394 101 V N 3.346 123.021 119.914 -0.398 0.000 2.398 101 V HA 0.423 4.543 4.120 0.000 0.000 0.286 101 V C -0.676 175.083 176.094 -0.558 0.000 1.026 101 V CA -0.556 61.582 62.300 -0.270 0.000 0.868 101 V CB 0.340 32.131 31.823 -0.053 0.000 0.982 101 V HN 0.499 nan 8.190 nan 0.000 0.443 102 F N 2.240 122.181 119.950 -0.016 0.000 2.563 102 F HA 0.586 5.113 4.527 0.000 0.000 0.316 102 F C 0.591 176.395 175.800 0.005 0.000 1.076 102 F CA -0.959 57.024 58.000 -0.028 0.000 0.921 102 F CB 1.937 40.914 39.000 -0.039 0.000 1.209 102 F HN 0.339 nan 8.300 nan 0.000 0.462 103 K N 0.725 121.233 120.400 0.179 0.000 2.140 103 K HA 0.112 4.432 4.320 0.000 0.000 0.237 103 K C 0.814 177.529 176.600 0.191 0.000 1.045 103 K CA -0.362 56.010 56.287 0.142 0.000 0.896 103 K CB 0.355 32.901 32.500 0.077 0.000 1.122 103 K HN 0.814 nan 8.250 nan 0.000 0.503 104 Y N 0.359 120.733 120.300 0.123 0.000 2.274 104 Y HA -0.165 4.385 4.550 0.000 0.000 0.290 104 Y C 1.174 177.088 175.900 0.023 0.000 1.145 104 Y CA 1.360 59.555 58.100 0.158 0.000 1.203 104 Y CB -0.552 37.965 38.460 0.095 0.000 0.984 104 Y HN 0.583 nan 8.280 nan 0.000 0.533 105 N N 0.788 118.924 118.700 -0.939 0.000 2.362 105 N HA 0.004 4.744 4.740 0.000 0.000 0.204 105 N C 0.069 175.370 175.510 -0.348 0.000 1.166 105 N CA 0.140 52.775 53.050 -0.692 0.000 0.831 105 N CB -0.411 37.585 38.487 -0.818 0.000 1.008 105 N HN 0.450 nan 8.380 nan 0.000 0.472 106 R N -1.933 118.409 120.500 -0.263 0.000 3.946 106 R HA -0.217 4.123 4.340 0.000 0.000 0.329 106 R C -0.655 175.563 176.300 -0.138 0.000 1.209 106 R CA 0.949 56.907 56.100 -0.237 0.000 0.909 106 R CB -1.732 28.364 30.300 -0.339 0.000 1.355 106 R HN 0.420 nan 8.270 nan 0.000 0.539 107 K N 1.326 121.696 120.400 -0.049 0.000 2.144 107 K HA 0.252 4.572 4.320 0.000 0.000 0.270 107 K C -2.088 174.623 176.600 0.186 0.000 1.005 107 K CA -1.832 54.474 56.287 0.033 0.000 0.932 107 K CB 0.705 33.181 32.500 -0.039 0.000 1.021 107 K HN -0.171 nan 8.250 nan 0.000 0.462 108 P HA -0.052 nan 4.420 nan 0.000 0.267 108 P C -1.006 176.214 177.300 -0.134 0.000 1.200 108 P CA -0.091 62.885 63.100 -0.206 0.000 0.772 108 P CB 0.722 32.241 31.700 -0.302 0.000 0.855 109 A N 3.194 125.896 122.820 -0.196 0.000 2.366 109 A HA 0.103 4.423 4.320 0.000 0.000 0.249 109 A C 1.589 179.151 177.584 -0.036 0.000 1.084 109 A CA -0.331 51.663 52.037 -0.071 0.000 0.794 109 A CB -0.057 18.913 19.000 -0.050 0.000 1.034 109 A HN 0.566 nan 8.150 nan 0.000 0.491 110 E N 0.662 120.872 120.200 0.016 0.000 2.171 110 E HA -0.189 4.161 4.350 0.000 0.000 0.197 110 E C 1.592 178.219 176.600 0.044 0.000 0.997 110 E CA 2.061 58.482 56.400 0.035 0.000 0.810 110 E CB -0.802 28.930 29.700 0.053 0.000 0.738 110 E HN 0.858 nan 8.360 nan 0.000 0.467 111 T N -1.395 113.188 114.554 0.048 0.000 3.069 111 T HA 0.055 4.405 4.350 0.000 0.000 0.252 111 T C 0.727 175.456 174.700 0.048 0.000 1.053 111 T CA -0.384 61.759 62.100 0.071 0.000 0.964 111 T CB -0.201 68.721 68.868 0.091 0.000 1.005 111 T HN -0.144 nan 8.240 nan 0.000 0.532 112 N N 2.106 120.792 118.700 -0.023 0.000 2.671 112 N HA 0.159 4.899 4.740 0.000 0.000 0.274 112 N C 0.664 176.157 175.510 -0.029 0.000 1.188 112 N CA -0.440 52.552 53.050 -0.096 0.000 1.065 112 N CB -0.364 37.946 38.487 -0.295 0.000 1.415 112 N HN 0.459 nan 8.380 nan 0.000 0.511 113 L N 1.437 122.703 121.223 0.073 0.000 2.558 113 L HA 0.132 4.472 4.340 0.000 0.000 0.225 113 L C 2.258 179.111 176.870 -0.028 0.000 1.128 113 L CA 0.044 54.950 54.840 0.110 0.000 0.868 113 L CB -0.087 42.121 42.059 0.247 0.000 1.006 113 L HN 0.444 nan 8.230 nan 0.000 0.454 114 R N 0.026 120.355 120.500 -0.284 0.000 2.066 114 R HA -0.219 4.121 4.340 0.000 0.000 0.232 114 R C 2.319 178.430 176.300 -0.315 0.000 1.131 114 R CA 1.577 57.214 56.100 -0.771 0.000 0.955 114 R CB -0.206 29.469 30.300 -1.042 0.000 0.851 114 R HN 0.280 nan 8.270 nan 0.000 0.432 115 H N -0.014 118.912 119.070 -0.238 0.000 2.267 115 H HA -0.163 4.393 4.556 0.000 0.000 0.291 115 H C 1.678 176.980 175.328 -0.044 0.000 1.094 115 H CA 3.087 59.080 56.048 -0.092 0.000 1.227 115 H CB -0.454 29.282 29.762 -0.043 0.000 1.351 115 H HN 0.185 nan 8.280 nan 0.000 0.483 116 T N -0.887 113.656 114.554 -0.019 0.000 2.777 116 T HA -0.201 4.149 4.350 0.000 0.000 0.266 116 T C 2.414 177.087 174.700 -0.045 0.000 1.040 116 T CA 1.161 63.240 62.100 -0.035 0.000 1.141 116 T CB -1.040 67.874 68.868 0.076 0.000 0.868 116 T HN 0.577 nan 8.240 nan 0.000 0.444 117 C N 1.744 121.022 119.300 -0.037 0.000 2.429 117 C HA -0.066 4.394 4.460 0.000 0.000 0.277 117 C C 2.770 177.743 174.990 -0.027 0.000 1.262 117 C CA 1.312 60.327 59.018 -0.005 0.000 1.733 117 C CB -0.892 26.865 27.740 0.028 0.000 2.010 117 C HN 0.556 nan 8.230 nan 0.000 0.483 118 K N 0.948 121.290 120.400 -0.096 0.000 2.020 118 K HA -0.204 4.116 4.320 0.000 0.000 0.212 118 K C 2.239 178.806 176.600 -0.056 0.000 1.050 118 K CA 2.014 58.261 56.287 -0.067 0.000 0.929 118 K CB -0.605 31.833 32.500 -0.104 0.000 0.714 118 K HN 0.540 nan 8.250 nan 0.000 0.443 119 R N -0.090 120.345 120.500 -0.108 0.000 2.122 119 R HA -0.138 4.202 4.340 0.000 0.000 0.236 119 R C 2.279 178.532 176.300 -0.077 0.000 1.129 119 R CA 2.181 58.221 56.100 -0.100 0.000 0.925 119 R CB -0.602 29.623 30.300 -0.126 0.000 0.850 119 R HN 0.256 nan 8.270 nan 0.000 0.431 120 I N 0.553 121.082 120.570 -0.069 0.000 2.315 120 I HA -0.305 3.865 4.170 0.000 0.000 0.251 120 I C 2.231 178.344 176.117 -0.006 0.000 1.125 120 I CA 1.519 62.778 61.300 -0.068 0.000 1.392 120 I CB -0.797 37.195 38.000 -0.013 0.000 1.065 120 I HN 0.323 nan 8.210 nan 0.000 0.424 121 M N -0.157 119.466 119.600 0.038 0.000 2.254 121 M HA -0.131 4.349 4.480 0.000 0.000 0.265 121 M C 1.765 178.101 176.300 0.059 0.000 1.066 121 M CA 1.287 56.643 55.300 0.093 0.000 1.123 121 M CB -1.046 31.638 32.600 0.140 0.000 1.388 121 M HN 0.179 nan 8.290 nan 0.000 0.425 122 D N 0.396 120.807 120.400 0.019 0.000 2.097 122 D HA -0.095 4.545 4.640 0.000 0.000 0.197 122 D C 2.040 178.330 176.300 -0.017 0.000 0.984 122 D CA 1.138 55.140 54.000 0.005 0.000 0.826 122 D CB -0.244 40.550 40.800 -0.010 0.000 0.973 122 D HN 0.333 nan 8.370 nan 0.000 0.460 123 M N 0.338 119.910 119.600 -0.045 0.000 2.255 123 M HA -0.145 4.335 4.480 0.000 0.000 0.259 123 M C 1.610 177.885 176.300 -0.041 0.000 1.071 123 M CA 1.071 56.332 55.300 -0.066 0.000 1.074 123 M CB 0.073 32.587 32.600 -0.142 0.000 1.384 123 M HN 0.004 nan 8.290 nan 0.000 0.415 124 V N -3.861 116.044 119.914 -0.016 0.000 3.159 124 V HA 0.199 4.319 4.120 0.000 0.000 0.333 124 V C 1.571 177.640 176.094 -0.041 0.000 1.424 124 V CA 0.269 62.562 62.300 -0.010 0.000 1.125 124 V CB -0.562 31.285 31.823 0.040 0.000 1.075 124 V HN 0.346 nan 8.190 nan 0.000 0.482 125 S N 2.043 117.715 115.700 -0.047 0.000 2.419 125 S HA -0.257 4.213 4.470 0.000 0.000 0.235 125 S C 1.474 175.876 174.600 -0.330 0.000 1.019 125 S CA 2.154 60.304 58.200 -0.083 0.000 0.982 125 S CB -0.968 62.220 63.200 -0.019 0.000 0.789 125 S HN 0.775 nan 8.310 nan 0.000 0.490 126 N N 2.178 120.694 118.700 -0.306 0.000 2.396 126 N HA -0.051 4.689 4.740 0.000 0.000 0.180 126 N C 1.575 176.774 175.510 -0.519 0.000 1.028 126 N CA 1.011 53.800 53.050 -0.435 0.000 0.893 126 N CB -0.387 37.984 38.487 -0.193 0.000 0.967 126 N HN 0.616 nan 8.380 nan 0.000 0.440 127 Q N 0.127 119.733 119.800 -0.322 0.000 2.403 127 Q HA 0.057 4.397 4.340 0.000 0.000 0.203 127 Q C -0.543 175.348 176.000 -0.182 0.000 0.932 127 Q CA -0.046 55.627 55.803 -0.216 0.000 0.945 127 Q CB -0.062 28.604 28.738 -0.120 0.000 1.045 127 Q HN 0.448 nan 8.270 nan 0.000 0.511 128 H N 0.474 119.505 119.070 -0.065 0.000 2.514 128 H HA -0.089 4.467 4.556 0.000 0.000 0.318 128 H C -2.434 172.813 175.328 -0.135 0.000 0.994 128 H CA 0.241 56.252 56.048 -0.062 0.000 1.056 128 H CB -1.292 28.382 29.762 -0.147 0.000 1.621 128 H HN 0.321 nan 8.280 nan 0.000 0.360 129 P HA 0.070 nan 4.420 nan 0.000 0.282 129 P C -0.102 177.313 177.300 0.191 0.000 1.262 129 P CA -0.027 63.116 63.100 0.072 0.000 0.773 129 P CB 0.603 32.413 31.700 0.183 0.000 0.879 130 W N 3.860 125.014 121.300 -0.243 0.000 2.587 130 W HA 0.472 5.132 4.660 0.000 0.000 0.324 130 W C -0.687 175.639 176.519 -0.321 0.000 1.040 130 W CA -0.329 56.904 57.345 -0.186 0.000 1.222 130 W CB 0.592 29.995 29.460 -0.094 0.000 1.381 130 W HN 0.243 nan 8.180 nan 0.000 0.483 131 F N 1.284 121.397 119.950 0.273 0.000 2.561 131 F HA 0.801 5.328 4.527 0.000 0.000 0.321 131 F C 0.856 176.660 175.800 0.006 0.000 1.065 131 F CA -1.152 56.929 58.000 0.136 0.000 0.934 131 F CB 2.062 41.099 39.000 0.062 0.000 1.215 131 F HN 0.310 nan 8.300 nan 0.000 0.471 132 G N 1.970 110.871 108.800 0.169 0.000 2.617 132 G HA2 0.688 4.648 3.960 0.000 0.000 0.306 132 G HA3 0.688 4.648 3.960 0.000 0.000 0.306 132 G C -1.498 173.406 174.900 0.006 0.000 1.360 132 G CA -0.790 44.325 45.100 0.024 0.000 0.983 132 G HN 0.475 nan 8.290 nan 0.000 0.496 133 M N 1.407 120.982 119.600 -0.042 0.000 2.321 133 M HA 0.342 4.822 4.480 0.000 0.000 0.315 133 M C -0.695 175.530 176.300 -0.126 0.000 1.052 133 M CA -0.515 54.726 55.300 -0.098 0.000 0.936 133 M CB 3.078 35.572 32.600 -0.177 0.000 1.639 133 M HN 0.436 nan 8.290 nan 0.000 0.433 134 E N 2.509 122.632 120.200 -0.129 0.000 1.986 134 E HA 0.165 4.515 4.350 0.000 0.000 0.264 134 E C -0.801 175.615 176.600 -0.307 0.000 1.023 134 E CA -0.431 55.866 56.400 -0.173 0.000 0.834 134 E CB 0.889 30.529 29.700 -0.100 0.000 1.111 134 E HN 0.331 nan 8.360 nan 0.000 0.417 135 Q N 3.253 122.758 119.800 -0.493 0.000 2.323 135 Q HA 0.057 4.397 4.340 0.000 0.000 0.257 135 Q C -0.791 174.956 176.000 -0.422 0.000 1.022 135 Q CA 0.283 55.711 55.803 -0.626 0.000 0.919 135 Q CB 0.459 28.520 28.738 -1.127 0.000 1.220 135 Q HN 0.324 nan 8.270 nan 0.000 0.427 136 E N 3.522 123.597 120.200 -0.208 0.000 2.242 136 E HA 0.463 4.813 4.350 0.000 0.000 0.275 136 E C -1.070 175.631 176.600 0.169 0.000 1.002 136 E CA -0.769 55.590 56.400 -0.068 0.000 0.841 136 E CB 1.124 30.751 29.700 -0.121 0.000 1.109 136 E HN 0.664 nan 8.360 nan 0.000 0.394 137 Y N -2.239 118.096 120.300 0.057 0.000 2.656 137 Y HA 0.542 5.092 4.550 0.000 0.000 0.334 137 Y C -1.140 174.793 175.900 0.054 0.000 1.179 137 Y CA -1.118 57.040 58.100 0.097 0.000 1.050 137 Y CB 1.263 39.807 38.460 0.140 0.000 1.308 137 Y HN 0.210 nan 8.280 nan 0.000 0.456 138 T N 3.225 117.821 114.554 0.070 0.000 2.841 138 T HA 0.531 4.881 4.350 0.000 0.000 0.283 138 T C -0.723 174.003 174.700 0.044 0.000 1.000 138 T CA -0.700 61.390 62.100 -0.018 0.000 0.977 138 T CB 1.305 70.115 68.868 -0.097 0.000 0.979 138 T HN 0.638 nan 8.240 nan 0.000 0.446 139 L N 3.996 125.266 121.223 0.078 0.000 2.290 139 L HA 0.498 4.838 4.340 0.000 0.000 0.284 139 L C 0.058 176.933 176.870 0.007 0.000 1.078 139 L CA -0.425 54.457 54.840 0.069 0.000 0.815 139 L CB 0.480 42.613 42.059 0.123 0.000 1.162 139 L HN 0.371 nan 8.230 nan 0.000 0.435 140 M N 2.127 121.707 119.600 -0.034 0.000 2.535 140 M HA 0.427 4.907 4.480 0.000 0.000 0.314 140 M C 0.325 176.636 176.300 0.019 0.000 1.153 140 M CA -0.419 54.847 55.300 -0.056 0.000 0.924 140 M CB 1.756 34.290 32.600 -0.110 0.000 1.710 140 M HN 0.561 nan 8.290 nan 0.000 0.451 141 G N 0.658 109.502 108.800 0.075 0.000 2.616 141 G HA2 0.334 4.294 3.960 0.000 0.000 0.268 141 G HA3 0.334 4.294 3.960 0.000 0.000 0.268 141 G C 0.855 175.771 174.900 0.027 0.000 1.213 141 G CA -0.112 45.054 45.100 0.111 0.000 0.926 141 G HN 0.833 nan 8.290 nan 0.000 0.523 142 T N -2.057 112.511 114.554 0.024 0.000 3.051 142 T HA -0.111 4.239 4.350 0.000 0.000 0.269 142 T C 1.425 176.120 174.700 -0.009 0.000 1.127 142 T CA 1.441 63.537 62.100 -0.007 0.000 1.107 142 T CB -0.137 68.726 68.868 -0.008 0.000 0.898 142 T HN 0.542 nan 8.240 nan 0.000 0.517 143 D N 1.120 121.523 120.400 0.004 0.000 2.363 143 D HA 0.185 4.825 4.640 0.000 0.000 0.226 143 D C 1.729 178.021 176.300 -0.014 0.000 1.020 143 D CA 0.568 54.564 54.000 -0.008 0.000 0.892 143 D CB -0.953 39.840 40.800 -0.011 0.000 0.900 143 D HN 0.552 nan 8.370 nan 0.000 0.531 144 G N -0.363 108.423 108.800 -0.023 0.000 2.179 144 G HA2 -0.325 3.635 3.960 0.000 0.000 0.260 144 G HA3 -0.325 3.635 3.960 0.000 0.000 0.260 144 G C 0.042 174.905 174.900 -0.060 0.000 0.977 144 G CA 0.383 45.453 45.100 -0.049 0.000 0.641 144 G HN 0.693 nan 8.290 nan 0.000 0.533 145 H N 1.891 120.859 119.070 -0.169 0.000 2.525 145 H HA 0.521 5.077 4.556 0.000 0.000 0.339 145 H C -2.149 172.977 175.328 -0.337 0.000 1.109 145 H CA -1.457 54.433 56.048 -0.263 0.000 1.352 145 H CB 1.074 30.720 29.762 -0.193 0.000 1.461 145 H HN 0.089 nan 8.280 nan 0.000 0.533 146 P HA -0.095 nan 4.420 nan 0.000 0.262 146 P C -0.621 176.406 177.300 -0.455 0.000 1.182 146 P CA 0.221 62.761 63.100 -0.933 0.000 0.761 146 P CB -0.042 30.357 31.700 -2.169 0.000 0.795 147 F N 3.411 123.216 119.950 -0.241 0.000 2.602 147 F HA 0.267 4.794 4.527 0.000 0.000 0.385 147 F C 1.560 177.408 175.800 0.079 0.000 1.063 147 F CA 1.762 59.733 58.000 -0.048 0.000 1.233 147 F CB -0.330 38.667 39.000 -0.005 0.000 1.067 147 F HN 0.687 nan 8.300 nan 0.000 0.564 148 G N 3.584 111.831 108.800 -0.923 0.000 2.179 148 G HA2 -0.339 3.621 3.960 0.000 0.000 0.260 148 G HA3 -0.339 3.621 3.960 0.000 0.000 0.260 148 G C -0.036 174.609 174.900 -0.425 0.000 0.977 148 G CA -0.035 44.517 45.100 -0.914 0.000 0.641 148 G HN 0.660 nan 8.290 nan 0.000 0.533 149 W N 1.250 122.345 121.300 -0.341 0.000 2.161 149 W HA 0.565 5.225 4.660 0.000 0.000 0.344 149 W C -1.596 174.846 176.519 -0.130 0.000 1.262 149 W CA -1.944 55.286 57.345 -0.193 0.000 1.270 149 W CB -0.308 28.962 29.460 -0.317 0.000 1.126 149 W HN 0.008 nan 8.180 nan 0.000 0.598 150 P HA 0.014 nan 4.420 nan 0.000 0.271 150 P C -0.285 177.066 177.300 0.085 0.000 1.218 150 P CA -0.268 62.858 63.100 0.042 0.000 0.780 150 P CB 0.656 32.365 31.700 0.016 0.000 0.901 151 S N 2.834 118.524 115.700 -0.017 0.000 2.509 151 S HA 0.001 4.471 4.470 0.000 0.000 0.287 151 S C 0.526 175.012 174.600 -0.191 0.000 1.248 151 S CA 0.187 58.319 58.200 -0.113 0.000 1.089 151 S CB -1.353 61.794 63.200 -0.087 0.000 0.900 151 S HN 0.475 nan 8.310 nan 0.000 0.496 152 N N 1.990 120.424 118.700 -0.445 0.000 2.714 152 N HA -0.151 4.589 4.740 0.000 0.000 0.250 152 N C -0.126 175.252 175.510 -0.220 0.000 1.117 152 N CA 1.389 54.208 53.050 -0.385 0.000 0.719 152 N CB -1.335 37.036 38.487 -0.192 0.000 1.081 152 N HN 0.754 nan 8.380 nan 0.000 0.557 153 G N -1.962 106.746 108.800 -0.155 0.000 2.827 153 G HA2 0.745 4.705 3.960 0.000 0.000 0.296 153 G HA3 0.745 4.705 3.960 0.000 0.000 0.296 153 G C -1.437 173.318 174.900 -0.242 0.000 1.362 153 G CA -0.770 44.276 45.100 -0.089 0.000 0.809 153 G HN 0.011 nan 8.290 nan 0.000 0.522 154 F N 0.984 120.979 119.950 0.075 0.000 2.551 154 F HA 0.566 5.093 4.527 0.000 0.000 0.316 154 F C -1.732 173.936 175.800 -0.220 0.000 1.089 154 F CA -1.599 56.314 58.000 -0.145 0.000 0.915 154 F CB 2.435 41.470 39.000 0.057 0.000 1.186 154 F HN 0.212 nan 8.300 nan 0.000 0.456 155 P HA 0.221 nan 4.420 nan 0.000 0.277 155 P C 0.052 177.417 177.300 0.108 0.000 1.276 155 P CA -0.318 62.683 63.100 -0.166 0.000 0.788 155 P CB 0.439 31.875 31.700 -0.440 0.000 1.114 156 G N 0.168 109.079 108.800 0.184 0.000 2.699 156 G HA2 0.309 4.269 3.960 0.000 0.000 0.246 156 G HA3 0.309 4.269 3.960 0.000 0.000 0.246 156 G C -2.363 172.700 174.900 0.273 0.000 1.219 156 G CA -0.678 44.536 45.100 0.191 0.000 0.866 156 G HN 0.364 nan 8.290 nan 0.000 0.572 157 P HA 0.125 nan 4.420 nan 0.000 0.272 157 P C 0.006 177.343 177.300 0.062 0.000 1.230 157 P CA -0.325 62.757 63.100 -0.030 0.000 0.788 157 P CB 0.477 32.102 31.700 -0.126 0.000 0.949 158 Q N 0.128 119.917 119.800 -0.019 0.000 2.479 158 Q HA 0.296 4.636 4.340 0.000 0.000 0.267 158 Q C 1.066 177.046 176.000 -0.034 0.000 1.071 158 Q CA 1.183 57.057 55.803 0.118 0.000 0.935 158 Q CB -0.110 28.657 28.738 0.049 0.000 1.295 158 Q HN 0.843 nan 8.270 nan 0.000 0.476 159 G N 1.120 109.884 108.800 -0.059 0.000 3.753 159 G HA2 -0.161 3.799 3.960 0.000 0.000 0.196 159 G HA3 -0.161 3.799 3.960 0.000 0.000 0.196 159 G C -1.739 173.048 174.900 -0.189 0.000 1.538 159 G CA -0.147 44.880 45.100 -0.122 0.000 1.040 159 G HN 0.589 nan 8.290 nan 0.000 0.427 160 P HA 0.296 nan 4.420 nan 0.000 0.249 160 P C 0.785 177.841 177.300 -0.407 0.000 1.229 160 P CA 0.570 63.404 63.100 -0.442 0.000 0.788 160 P CB -0.149 31.195 31.700 -0.593 0.000 1.072 161 Y N -2.508 117.769 120.300 -0.039 0.000 2.389 161 Y HA 0.094 4.644 4.550 0.000 0.000 0.292 161 Y C 1.167 177.002 175.900 -0.109 0.000 1.117 161 Y CA -0.667 57.364 58.100 -0.114 0.000 1.195 161 Y CB -0.942 37.413 38.460 -0.175 0.000 1.076 161 Y HN -0.207 nan 8.280 nan 0.000 0.548 162 Y N 1.619 121.901 120.300 -0.030 0.000 2.865 162 Y HA -0.108 4.442 4.550 0.000 0.000 0.338 162 Y C 0.818 176.671 175.900 -0.079 0.000 1.269 162 Y CA -0.407 57.649 58.100 -0.073 0.000 1.585 162 Y CB -0.152 38.283 38.460 -0.041 0.000 1.224 162 Y HN 0.390 nan 8.280 nan 0.000 0.554 163 C N 4.323 123.290 119.300 -0.554 0.000 4.056 163 C HA -0.205 4.255 4.460 0.000 0.000 0.298 163 C C 1.273 176.156 174.990 -0.179 0.000 1.456 163 C CA 0.499 59.273 59.018 -0.407 0.000 2.037 163 C CB -2.528 24.910 27.740 -0.503 0.000 1.295 163 C HN 1.243 nan 8.230 nan 0.000 0.733 164 G N -0.678 108.037 108.800 -0.142 0.000 2.539 164 G HA2 0.494 4.454 3.960 0.000 0.000 0.258 164 G HA3 0.494 4.454 3.960 0.000 0.000 0.258 164 G C -0.578 174.324 174.900 0.004 0.000 1.202 164 G CA 0.290 45.357 45.100 -0.055 0.000 0.851 164 G HN 0.895 nan 8.290 nan 0.000 0.556 165 V N 0.297 120.229 119.914 0.031 0.000 2.876 165 V HA 0.924 5.045 4.120 0.000 0.000 0.312 165 V C 0.343 176.483 176.094 0.076 0.000 1.085 165 V CA 0.973 63.315 62.300 0.069 0.000 0.945 165 V CB 1.475 33.331 31.823 0.055 0.000 1.017 165 V HN 2.278 nan 8.190 nan 0.000 0.428 166 G N 3.579 112.441 108.800 0.103 0.000 2.587 166 G HA2 0.343 4.303 3.960 0.000 0.000 0.686 166 G HA3 0.343 4.303 3.960 0.000 0.000 0.686 166 G C 0.524 175.513 174.900 0.149 0.000 1.236 166 G CA -0.119 45.043 45.100 0.104 0.000 0.820 166 G HN 1.937 nan 8.290 nan 0.000 0.645 167 A N 0.158 123.060 122.820 0.136 0.000 1.940 167 A HA 0.032 4.352 4.320 0.000 0.000 0.219 167 A C 2.011 179.730 177.584 0.225 0.000 1.176 167 A CA 2.541 54.674 52.037 0.160 0.000 0.631 167 A CB -0.384 18.678 19.000 0.102 0.000 0.814 167 A HN 1.450 nan 8.150 nan 0.000 0.446 168 D N -1.679 118.844 120.400 0.205 0.000 2.340 168 D HA 0.071 4.711 4.640 0.000 0.000 0.220 168 D C 1.219 177.730 176.300 0.353 0.000 1.039 168 D CA 0.717 54.879 54.000 0.270 0.000 0.866 168 D CB 0.154 41.050 40.800 0.160 0.000 0.913 168 D HN 0.337 nan 8.370 nan 0.000 0.523 169 K N 0.064 120.633 120.400 0.283 0.000 2.362 169 K HA 0.415 4.735 4.320 0.000 0.000 0.203 169 K C 0.286 176.952 176.600 0.109 0.000 1.198 169 K CA 0.758 57.170 56.287 0.210 0.000 0.908 169 K CB 0.858 33.414 32.500 0.094 0.000 1.236 169 K HN 0.078 nan 8.250 nan 0.000 0.487 170 A N 1.233 124.164 122.820 0.186 0.000 2.277 170 A HA 0.455 4.775 4.320 0.000 0.000 0.318 170 A C -1.309 176.580 177.584 0.509 0.000 1.339 170 A CA -0.486 51.670 52.037 0.199 0.000 0.875 170 A CB -0.157 19.016 19.000 0.289 0.000 1.158 170 A HN 0.256 nan 8.150 nan 0.000 0.514 171 Y N 1.358 121.866 120.300 0.347 0.000 2.383 171 Y HA 0.429 4.979 4.550 0.000 0.000 0.344 171 Y C 1.430 177.678 175.900 0.580 0.000 0.986 171 Y CA 0.177 58.517 58.100 0.399 0.000 1.175 171 Y CB 1.241 39.882 38.460 0.301 0.000 1.152 171 Y HN 1.064 nan 8.280 nan 0.000 0.511 172 G N 2.943 112.079 108.800 0.560 0.000 2.165 172 G HA2 -0.295 3.665 3.960 0.000 0.000 0.226 172 G HA3 -0.295 3.665 3.960 0.000 0.000 0.226 172 G C 0.986 175.764 174.900 -0.203 0.000 1.035 172 G CA 0.235 45.438 45.100 0.171 0.000 0.744 172 G HN 0.788 nan 8.290 nan 0.000 0.501 173 R N 0.157 120.592 120.500 -0.108 0.000 2.120 173 R HA -0.105 4.235 4.340 0.000 0.000 0.234 173 R C 2.031 178.103 176.300 -0.380 0.000 1.123 173 R CA 1.780 57.649 56.100 -0.385 0.000 0.975 173 R CB -0.326 29.961 30.300 -0.021 0.000 0.866 173 R HN 0.520 nan 8.270 nan 0.000 0.446 174 D N 0.636 120.844 120.400 -0.320 0.000 2.149 174 D HA -0.221 4.419 4.640 0.000 0.000 0.194 174 D C 1.879 177.910 176.300 -0.448 0.000 1.001 174 D CA 1.503 55.286 54.000 -0.363 0.000 0.849 174 D CB -0.188 40.294 40.800 -0.530 0.000 0.939 174 D HN 0.256 nan 8.370 nan 0.000 0.449 175 I N 0.935 121.116 120.570 -0.650 0.000 2.127 175 I HA -0.249 3.921 4.170 0.000 0.000 0.241 175 I C 2.644 178.621 176.117 -0.233 0.000 1.075 175 I CA 0.772 61.812 61.300 -0.432 0.000 1.334 175 I CB -0.624 37.121 38.000 -0.426 0.000 1.040 175 I HN -0.120 nan 8.210 nan 0.000 0.405 176 V N 0.409 120.093 119.914 -0.384 0.000 2.233 176 V HA -0.290 3.830 4.120 0.000 0.000 0.247 176 V C 2.521 178.605 176.094 -0.017 0.000 1.050 176 V CA 1.945 64.096 62.300 -0.249 0.000 1.010 176 V CB -0.844 30.626 31.823 -0.588 0.000 0.637 176 V HN 0.412 nan 8.190 nan 0.000 0.444 177 E N 0.414 120.572 120.200 -0.070 0.000 2.097 177 E HA -0.262 4.088 4.350 0.000 0.000 0.196 177 E C 2.325 178.959 176.600 0.057 0.000 1.000 177 E CA 1.810 58.217 56.400 0.011 0.000 0.804 177 E CB -0.545 29.138 29.700 -0.029 0.000 0.740 177 E HN 0.616 nan 8.360 nan 0.000 0.454 178 A N 1.028 123.887 122.820 0.064 0.000 1.897 178 A HA -0.182 4.138 4.320 0.000 0.000 0.215 178 A C 2.132 179.760 177.584 0.074 0.000 1.181 178 A CA 1.533 53.627 52.037 0.096 0.000 0.620 178 A CB -0.777 18.354 19.000 0.218 0.000 0.821 178 A HN 0.372 nan 8.150 nan 0.000 0.443 179 H N -2.191 116.864 119.070 -0.026 0.000 2.353 179 H HA -0.209 4.347 4.556 0.000 0.000 0.300 179 H C 1.960 177.226 175.328 -0.105 0.000 1.090 179 H CA 2.164 58.145 56.048 -0.112 0.000 1.327 179 H CB -0.317 29.323 29.762 -0.203 0.000 1.383 179 H HN 0.634 nan 8.280 nan 0.000 0.508 180 Y N 1.258 121.459 120.300 -0.166 0.000 2.070 180 Y HA -0.257 4.293 4.550 0.000 0.000 0.280 180 Y C 2.867 178.648 175.900 -0.199 0.000 1.148 180 Y CA 1.444 59.431 58.100 -0.190 0.000 1.125 180 Y CB 0.073 38.502 38.460 -0.052 0.000 0.975 180 Y HN 0.133 nan 8.280 nan 0.000 0.492 181 R N 0.187 120.751 120.500 0.107 0.000 2.081 181 R HA -0.169 4.171 4.340 0.000 0.000 0.235 181 R C 2.409 178.680 176.300 -0.048 0.000 1.131 181 R CA 1.140 57.254 56.100 0.023 0.000 0.960 181 R CB -1.432 28.860 30.300 -0.015 0.000 0.856 181 R HN 0.478 nan 8.270 nan 0.000 0.436 182 A N 0.869 123.603 122.820 -0.144 0.000 1.892 182 A HA -0.225 4.095 4.320 0.000 0.000 0.218 182 A C 2.701 180.143 177.584 -0.237 0.000 1.188 182 A CA 1.871 53.760 52.037 -0.247 0.000 0.631 182 A CB -1.042 17.769 19.000 -0.315 0.000 0.822 182 A HN 0.415 nan 8.150 nan 0.000 0.447 183 C N -0.927 118.169 119.300 -0.339 0.000 2.436 183 C HA -0.069 4.391 4.460 0.000 0.000 0.277 183 C C 2.649 177.548 174.990 -0.152 0.000 1.241 183 C CA 1.006 59.814 59.018 -0.351 0.000 1.721 183 C CB -1.573 25.832 27.740 -0.558 0.000 2.043 183 C HN 0.649 nan 8.230 nan 0.000 0.472 184 L N -0.488 120.706 121.223 -0.048 0.000 1.978 184 L HA -0.278 4.062 4.340 0.000 0.000 0.218 184 L C 2.503 179.394 176.870 0.036 0.000 1.075 184 L CA 2.343 57.201 54.840 0.029 0.000 0.767 184 L CB -1.004 41.106 42.059 0.085 0.000 0.890 184 L HN 0.428 nan 8.230 nan 0.000 0.434 185 Y N 0.398 120.651 120.300 -0.079 0.000 2.165 185 Y HA -0.308 4.242 4.550 0.000 0.000 0.286 185 Y C 2.454 178.318 175.900 -0.060 0.000 1.155 185 Y CA 1.567 59.623 58.100 -0.072 0.000 1.164 185 Y CB -0.160 38.239 38.460 -0.102 0.000 0.978 185 Y HN 0.153 nan 8.280 nan 0.000 0.513 186 A N -0.400 122.468 122.820 0.080 0.000 2.067 186 A HA 0.163 4.483 4.320 0.000 0.000 0.219 186 A C 1.847 179.498 177.584 0.111 0.000 1.158 186 A CA 1.237 53.308 52.037 0.057 0.000 0.661 186 A CB -1.269 17.674 19.000 -0.094 0.000 0.801 186 A HN 1.017 nan 8.150 nan 0.000 0.452 187 G N -1.322 107.509 108.800 0.052 0.000 2.164 187 G HA2 -0.142 3.818 3.960 0.000 0.000 0.212 187 G HA3 -0.142 3.818 3.960 0.000 0.000 0.212 187 G C -0.113 174.892 174.900 0.176 0.000 1.031 187 G CA 0.013 45.191 45.100 0.130 0.000 0.730 187 G HN 0.287 nan 8.290 nan 0.000 0.501 188 I N 0.151 120.696 120.570 -0.040 0.000 2.428 188 I HA 0.235 4.405 4.170 0.000 0.000 0.289 188 I C 1.058 177.237 176.117 0.103 0.000 1.019 188 I CA -0.433 60.795 61.300 -0.120 0.000 1.351 188 I CB 1.514 39.287 38.000 -0.378 0.000 1.412 188 I HN 0.123 nan 8.210 nan 0.000 0.513 189 K N 6.671 127.283 120.400 0.353 0.000 2.243 189 K HA 0.218 4.538 4.320 0.000 0.000 0.232 189 K C -0.031 176.589 176.600 0.033 0.000 1.237 189 K CA -0.081 56.280 56.287 0.123 0.000 1.161 189 K CB -0.348 32.141 32.500 -0.019 0.000 1.505 189 K HN 0.473 nan 8.250 nan 0.000 0.271 190 I N 1.645 122.200 120.570 -0.025 0.000 2.352 190 I HA 0.108 4.278 4.170 0.000 0.000 0.290 190 I C 0.764 176.849 176.117 -0.055 0.000 1.036 190 I CA 0.020 61.255 61.300 -0.107 0.000 1.336 190 I CB 1.204 39.004 38.000 -0.334 0.000 1.407 190 I HN 0.530 nan 8.210 nan 0.000 0.497 191 A N 5.591 128.397 122.820 -0.023 0.000 2.030 191 A HA 0.569 4.889 4.320 0.000 0.000 0.215 191 A C 0.987 178.620 177.584 0.081 0.000 1.164 191 A CA 0.896 52.950 52.037 0.027 0.000 0.697 191 A CB -0.254 18.753 19.000 0.013 0.000 0.827 191 A HN 0.953 nan 8.150 nan 0.000 0.457 192 G N -2.543 106.277 108.800 0.034 0.000 2.344 192 G HA2 0.520 4.480 3.960 0.000 0.000 0.282 192 G HA3 0.520 4.480 3.960 0.000 0.000 0.282 192 G C -0.796 174.169 174.900 0.107 0.000 1.281 192 G CA 0.265 45.455 45.100 0.150 0.000 0.877 192 G HN 1.120 nan 8.290 nan 0.000 0.494 193 T N -1.283 113.407 114.554 0.227 0.000 2.770 193 T HA 0.653 5.003 4.350 0.000 0.000 0.323 193 T C -1.459 173.386 174.700 0.241 0.000 1.683 193 T CA -0.489 61.766 62.100 0.257 0.000 1.024 193 T CB 1.703 70.782 68.868 0.351 0.000 1.557 193 T HN 2.022 nan 8.240 nan 0.000 0.494 194 N N -0.612 118.235 118.700 0.246 0.000 2.745 194 N HA 0.496 5.236 4.740 0.000 0.000 0.256 194 N C -1.137 174.426 175.510 0.089 0.000 1.268 194 N CA -0.929 52.198 53.050 0.128 0.000 0.887 194 N CB 1.798 40.250 38.487 -0.059 0.000 1.575 194 N HN 1.115 nan 8.380 nan 0.000 0.496 195 A N 1.015 123.707 122.820 -0.213 0.000 2.492 195 A HA 0.244 4.564 4.320 0.000 0.000 0.254 195 A C 0.541 177.827 177.584 -0.497 0.000 1.091 195 A CA -0.042 51.480 52.037 -0.858 0.000 0.768 195 A CB 0.084 18.452 19.000 -1.053 0.000 1.028 195 A HN 0.618 nan 8.150 nan 0.000 0.498 196 E N 1.371 121.311 120.200 -0.432 0.000 2.622 196 E HA 0.198 4.548 4.350 0.000 0.000 0.255 196 E C 1.470 178.063 176.600 -0.011 0.000 1.313 196 E CA -0.422 55.909 56.400 -0.115 0.000 1.011 196 E CB 0.754 30.390 29.700 -0.106 0.000 1.173 196 E HN 0.332 nan 8.360 nan 0.000 0.601 197 V N 0.490 120.476 119.914 0.119 0.000 2.358 197 V HA -0.132 3.988 4.120 0.000 0.000 0.246 197 V C 1.536 177.745 176.094 0.193 0.000 1.047 197 V CA 1.219 63.619 62.300 0.166 0.000 1.035 197 V CB -0.212 31.674 31.823 0.104 0.000 0.658 197 V HN 0.530 nan 8.190 nan 0.000 0.452 198 M N 2.778 122.460 119.600 0.137 0.000 2.185 198 M HA 0.314 4.794 4.480 0.000 0.000 0.357 198 M C -2.432 173.823 176.300 -0.075 0.000 1.260 198 M CA -1.838 53.569 55.300 0.179 0.000 1.124 198 M CB 1.463 34.207 32.600 0.241 0.000 1.600 198 M HN -0.034 nan 8.290 nan 0.000 0.467 199 P HA 0.075 nan 4.420 nan 0.000 0.269 199 P C -0.161 177.054 177.300 -0.143 0.000 1.209 199 P CA 0.848 63.530 63.100 -0.697 0.000 0.776 199 P CB 0.712 31.516 31.700 -1.493 0.000 0.876 200 A N 0.717 123.447 122.820 -0.150 0.000 3.396 200 A HA -0.251 4.069 4.320 0.000 0.000 0.267 200 A C 0.530 178.153 177.584 0.065 0.000 1.139 200 A CA 1.330 53.484 52.037 0.195 0.000 1.115 200 A CB -2.621 16.559 19.000 0.300 0.000 1.133 200 A HN 0.676 nan 8.150 nan 0.000 0.920 201 Q N -1.249 118.425 119.800 -0.211 0.000 2.282 201 Q HA 0.561 4.901 4.340 0.000 0.000 0.260 201 Q C -0.898 174.773 176.000 -0.549 0.000 0.964 201 Q CA -0.671 54.977 55.803 -0.259 0.000 0.880 201 Q CB 0.834 29.470 28.738 -0.170 0.000 1.286 201 Q HN 0.523 nan 8.270 nan 0.000 0.445 202 W N 1.306 122.268 121.300 -0.563 0.000 3.032 202 W HA 0.481 5.141 4.660 0.000 0.000 0.341 202 W C -0.716 175.488 176.519 -0.525 0.000 1.202 202 W CA -0.591 56.439 57.345 -0.524 0.000 1.132 202 W CB 1.622 30.771 29.460 -0.518 0.000 1.465 202 W HN 0.558 nan 8.180 nan 0.000 0.576 203 E N 1.051 121.302 120.200 0.084 0.000 2.317 203 E HA 0.616 4.966 4.350 0.000 0.000 0.270 203 E C -1.659 175.101 176.600 0.267 0.000 0.885 203 E CA -0.856 55.583 56.400 0.065 0.000 0.760 203 E CB 1.875 31.573 29.700 -0.003 0.000 1.227 203 E HN 0.271 nan 8.360 nan 0.000 0.434 204 F N 0.354 120.416 119.950 0.186 0.000 2.576 204 F HA 0.570 5.097 4.527 0.000 0.000 0.313 204 F C -1.046 174.753 175.800 -0.003 0.000 1.078 204 F CA -1.032 57.010 58.000 0.071 0.000 0.921 204 F CB 1.221 40.253 39.000 0.054 0.000 1.232 204 F HN 0.191 nan 8.300 nan 0.000 0.459 205 Q N 3.276 123.164 119.800 0.148 0.000 2.271 205 Q HA 0.588 4.928 4.340 0.000 0.000 0.258 205 Q C -0.983 175.079 176.000 0.103 0.000 0.936 205 Q CA -0.430 55.405 55.803 0.053 0.000 0.909 205 Q CB 2.036 30.794 28.738 0.032 0.000 1.253 205 Q HN 0.548 nan 8.270 nan 0.000 0.440 206 I N 2.182 122.788 120.570 0.061 0.000 2.389 206 I HA 0.835 5.005 4.170 0.000 0.000 0.288 206 I C 0.499 176.611 176.117 -0.008 0.000 0.999 206 I CA -0.057 61.276 61.300 0.054 0.000 1.129 206 I CB 0.724 38.775 38.000 0.085 0.000 1.288 206 I HN 0.723 nan 8.210 nan 0.000 0.444 207 G N 7.860 116.639 108.800 -0.035 0.000 2.369 207 G HA2 0.172 4.132 3.960 0.000 0.000 0.295 207 G HA3 0.172 4.132 3.960 0.000 0.000 0.295 207 G C -3.437 171.392 174.900 -0.118 0.000 1.298 207 G CA -0.855 44.194 45.100 -0.085 0.000 0.940 207 G HN 0.322 nan 8.290 nan 0.000 0.536 208 P HA 0.603 nan 4.420 nan 0.000 0.278 208 P C -0.533 176.578 177.300 -0.317 0.000 1.238 208 P CA -0.415 62.546 63.100 -0.233 0.000 0.794 208 P CB 1.238 32.734 31.700 -0.340 0.000 0.955 209 C N 1.526 120.715 119.300 -0.185 0.000 2.498 209 C HA 0.395 4.855 4.460 0.000 0.000 0.316 209 C C 0.229 175.216 174.990 -0.004 0.000 1.209 209 C CA -0.430 58.490 59.018 -0.164 0.000 1.518 209 C CB 1.048 28.730 27.740 -0.096 0.000 2.147 209 C HN 0.597 nan 8.230 nan 0.000 0.483 210 E N 1.457 121.646 120.200 -0.018 0.000 2.194 210 E HA 0.468 4.818 4.350 0.000 0.000 0.284 210 E C 1.010 177.793 176.600 0.305 0.000 1.035 210 E CA 1.012 57.542 56.400 0.217 0.000 0.836 210 E CB 0.483 30.318 29.700 0.226 0.000 1.070 210 E HN 0.987 nan 8.360 nan 0.000 0.401 211 G N 4.434 113.503 108.800 0.449 0.000 2.591 211 G HA2 -0.396 3.564 3.960 0.000 0.000 0.298 211 G HA3 -0.396 3.564 3.960 0.000 0.000 0.298 211 G C 0.801 175.927 174.900 0.375 0.000 1.195 211 G CA 0.265 45.630 45.100 0.441 0.000 0.989 211 G HN 0.642 nan 8.290 nan 0.000 0.551 212 I N 1.977 122.719 120.570 0.286 0.000 2.454 212 I HA 0.010 4.180 4.170 0.000 0.000 0.254 212 I C 2.182 178.521 176.117 0.370 0.000 1.156 212 I CA 2.248 63.729 61.300 0.302 0.000 1.433 212 I CB -0.519 37.605 38.000 0.208 0.000 1.082 212 I HN 0.438 nan 8.210 nan 0.000 0.432 213 D N -0.286 120.288 120.400 0.290 0.000 2.190 213 D HA -0.272 4.368 4.640 0.000 0.000 0.200 213 D C 2.060 178.507 176.300 0.246 0.000 0.992 213 D CA 1.310 55.471 54.000 0.268 0.000 0.854 213 D CB -0.257 40.601 40.800 0.096 0.000 0.936 213 D HN 0.315 nan 8.370 nan 0.000 0.462 214 M N 0.585 120.296 119.600 0.185 0.000 2.065 214 M HA -0.066 4.414 4.480 0.000 0.000 0.259 214 M C 2.102 178.409 176.300 0.013 0.000 1.071 214 M CA 2.246 57.589 55.300 0.070 0.000 1.109 214 M CB -0.958 31.635 32.600 -0.011 0.000 1.313 214 M HN 0.014 nan 8.290 nan 0.000 0.408 215 G N -0.330 108.470 108.800 -0.001 0.000 2.491 215 G HA2 -0.289 3.671 3.960 0.000 0.000 0.218 215 G HA3 -0.289 3.671 3.960 0.000 0.000 0.218 215 G C 1.239 176.111 174.900 -0.048 0.000 1.180 215 G CA 1.405 46.266 45.100 -0.398 0.000 0.774 215 G HN 0.532 nan 8.290 nan 0.000 0.562 216 D N -0.148 120.538 120.400 0.476 0.000 2.104 216 D HA -0.090 4.550 4.640 0.000 0.000 0.194 216 D C 2.138 178.554 176.300 0.193 0.000 0.994 216 D CA 0.992 55.316 54.000 0.540 0.000 0.830 216 D CB -0.546 40.672 40.800 0.696 0.000 0.959 216 D HN 0.475 nan 8.370 nan 0.000 0.452 217 H N -0.393 118.728 119.070 0.084 0.000 2.326 217 H HA -0.069 4.487 4.556 0.000 0.000 0.301 217 H C 2.226 177.460 175.328 -0.157 0.000 1.081 217 H CA 0.621 56.640 56.048 -0.048 0.000 1.334 217 H CB -0.075 29.692 29.762 0.008 0.000 1.385 217 H HN 0.053 nan 8.280 nan 0.000 0.504 218 L N 0.361 121.546 121.223 -0.063 0.000 1.994 218 L HA -0.163 4.177 4.340 0.000 0.000 0.208 218 L C 2.132 178.839 176.870 -0.272 0.000 1.071 218 L CA 1.543 56.265 54.840 -0.197 0.000 0.745 218 L CB -0.836 41.000 42.059 -0.372 0.000 0.892 218 L HN 0.251 nan 8.230 nan 0.000 0.431 219 W N -1.054 120.034 121.300 -0.352 0.000 2.318 219 W HA -0.245 4.415 4.660 0.000 0.000 0.313 219 W C 2.514 178.786 176.519 -0.412 0.000 1.221 219 W CA 1.455 58.547 57.345 -0.422 0.000 1.266 219 W CB -0.466 28.606 29.460 -0.647 0.000 1.150 219 W HN -0.047 nan 8.180 nan 0.000 0.496 220 V N 0.264 120.002 119.914 -0.294 0.000 2.427 220 V HA -0.275 3.845 4.120 0.000 0.000 0.248 220 V C 2.267 178.265 176.094 -0.160 0.000 1.051 220 V CA 1.768 63.890 62.300 -0.297 0.000 1.048 220 V CB -1.464 30.009 31.823 -0.583 0.000 0.666 220 V HN 0.259 nan 8.190 nan 0.000 0.456 221 A N 0.180 122.878 122.820 -0.204 0.000 1.908 221 A HA -0.249 4.071 4.320 0.000 0.000 0.218 221 A C 2.375 179.957 177.584 -0.005 0.000 1.181 221 A CA 1.963 53.900 52.037 -0.167 0.000 0.627 221 A CB -0.489 18.409 19.000 -0.170 0.000 0.818 221 A HN 0.501 nan 8.150 nan 0.000 0.445 222 R N -1.899 118.618 120.500 0.029 0.000 2.083 222 R HA -0.140 4.200 4.340 0.000 0.000 0.237 222 R C 2.029 178.334 176.300 0.009 0.000 1.137 222 R CA 1.703 57.821 56.100 0.030 0.000 0.951 222 R CB -0.592 29.707 30.300 -0.002 0.000 0.851 222 R HN 0.600 nan 8.270 nan 0.000 0.434 223 F N 1.543 121.516 119.950 0.038 0.000 2.065 223 F HA -0.238 4.289 4.527 0.000 0.000 0.298 223 F C 2.010 177.857 175.800 0.078 0.000 1.112 223 F CA 1.585 59.641 58.000 0.093 0.000 1.212 223 F CB -0.280 38.766 39.000 0.075 0.000 0.975 223 F HN -0.090 nan 8.300 nan 0.000 0.476 224 I N -0.158 120.527 120.570 0.192 0.000 2.151 224 I HA -0.332 3.838 4.170 0.000 0.000 0.243 224 I C 2.399 178.573 176.117 0.095 0.000 1.080 224 I CA 1.425 62.862 61.300 0.229 0.000 1.339 224 I CB -0.653 37.403 38.000 0.094 0.000 1.039 224 I HN 0.289 nan 8.210 nan 0.000 0.409 225 L N 0.392 121.596 121.223 -0.032 0.000 2.012 225 L HA -0.278 4.062 4.340 0.000 0.000 0.210 225 L C 2.666 179.360 176.870 -0.293 0.000 1.073 225 L CA 2.051 56.718 54.840 -0.289 0.000 0.748 225 L CB -0.894 40.772 42.059 -0.655 0.000 0.891 225 L HN 0.252 nan 8.230 nan 0.000 0.431 226 H N -0.444 118.484 119.070 -0.237 0.000 2.290 226 H HA -0.092 4.464 4.556 0.000 0.000 0.298 226 H C 2.454 177.551 175.328 -0.384 0.000 1.087 226 H CA 1.488 57.350 56.048 -0.311 0.000 1.291 226 H CB -0.263 29.310 29.762 -0.314 0.000 1.369 226 H HN 0.217 nan 8.280 nan 0.000 0.492 227 R N 0.647 120.880 120.500 -0.446 0.000 2.105 227 R HA -0.090 4.250 4.340 0.000 0.000 0.239 227 R C 2.513 178.599 176.300 -0.356 0.000 1.135 227 R CA 0.677 56.401 56.100 -0.625 0.000 0.967 227 R CB -0.871 28.667 30.300 -1.270 0.000 0.861 227 R HN 0.199 nan 8.270 nan 0.000 0.442 228 V N -0.181 119.670 119.914 -0.105 0.000 2.270 228 V HA -0.275 3.845 4.120 0.000 0.000 0.245 228 V C 2.594 178.714 176.094 0.042 0.000 1.043 228 V CA 1.638 63.966 62.300 0.047 0.000 1.014 228 V CB -0.593 31.329 31.823 0.164 0.000 0.645 228 V HN 0.312 nan 8.190 nan 0.000 0.447 229 C N -0.237 119.054 119.300 -0.016 0.000 2.401 229 C HA -0.217 4.243 4.460 0.000 0.000 0.276 229 C C 2.763 177.717 174.990 -0.059 0.000 1.233 229 C CA 1.537 60.540 59.018 -0.024 0.000 1.753 229 C CB -0.994 26.691 27.740 -0.092 0.000 2.029 229 C HN 0.665 nan 8.230 nan 0.000 0.478 230 E N 0.621 120.741 120.200 -0.133 0.000 2.097 230 E HA -0.260 4.090 4.350 0.000 0.000 0.196 230 E C 1.480 177.974 176.600 -0.177 0.000 1.000 230 E CA 1.695 57.991 56.400 -0.172 0.000 0.804 230 E CB -0.146 29.413 29.700 -0.234 0.000 0.740 230 E HN 0.575 nan 8.360 nan 0.000 0.454 231 D N -0.517 119.755 120.400 -0.213 0.000 2.117 231 D HA -0.143 4.497 4.640 0.000 0.000 0.197 231 D C 1.561 177.673 176.300 -0.313 0.000 0.987 231 D CA 0.986 54.807 54.000 -0.300 0.000 0.829 231 D CB -0.345 40.205 40.800 -0.416 0.000 0.961 231 D HN 0.241 nan 8.370 nan 0.000 0.460 232 F N -0.455 119.396 119.950 -0.164 0.000 2.661 232 F HA 0.171 4.698 4.527 0.000 0.000 0.298 232 F C 1.854 177.525 175.800 -0.215 0.000 1.137 232 F CA 0.610 58.501 58.000 -0.182 0.000 1.454 232 F CB 0.424 39.297 39.000 -0.211 0.000 1.103 232 F HN 0.072 nan 8.300 nan 0.000 0.577 233 G N 0.710 109.475 108.800 -0.058 0.000 2.131 233 G HA2 -0.188 3.772 3.960 0.000 0.000 0.223 233 G HA3 -0.188 3.772 3.960 0.000 0.000 0.223 233 G C -0.047 174.786 174.900 -0.111 0.000 0.990 233 G CA 0.034 45.062 45.100 -0.120 0.000 0.671 233 G HN 0.442 nan 8.290 nan 0.000 0.521 234 V N -2.262 117.575 119.914 -0.128 0.000 3.166 234 V HA 0.909 5.029 4.120 0.000 0.000 0.317 234 V C 0.416 176.437 176.094 -0.122 0.000 1.136 234 V CA -1.848 60.362 62.300 -0.151 0.000 1.035 234 V CB 2.117 33.758 31.823 -0.302 0.000 1.110 234 V HN 0.292 nan 8.190 nan 0.000 0.450 235 I N 1.567 122.074 120.570 -0.107 0.000 2.441 235 I HA 0.726 4.896 4.170 0.000 0.000 0.295 235 I C 0.399 176.453 176.117 -0.104 0.000 0.994 235 I CA -0.690 60.546 61.300 -0.107 0.000 1.144 235 I CB 1.800 39.736 38.000 -0.107 0.000 1.314 235 I HN 0.939 nan 8.210 nan 0.000 0.445 236 A N 4.055 126.806 122.820 -0.115 0.000 2.289 236 A HA 0.593 4.913 4.320 0.000 0.000 0.298 236 A C -0.143 177.250 177.584 -0.319 0.000 1.208 236 A CA -0.302 51.619 52.037 -0.194 0.000 0.845 236 A CB 0.799 19.577 19.000 -0.370 0.000 1.125 236 A HN 0.627 nan 8.150 nan 0.000 0.517 237 T N 1.977 116.372 114.554 -0.264 0.000 2.779 237 T HA 0.543 4.893 4.350 0.000 0.000 0.280 237 T C -0.089 174.473 174.700 -0.230 0.000 0.987 237 T CA -0.335 61.603 62.100 -0.269 0.000 0.966 237 T CB -0.012 68.777 68.868 -0.132 0.000 0.933 237 T HN 0.411 nan 8.240 nan 0.000 0.442 238 F N 1.911 121.896 119.950 0.058 0.000 2.732 238 F HA 0.229 4.756 4.527 0.000 0.000 0.303 238 F C 1.534 177.334 175.800 0.001 0.000 1.110 238 F CA -0.713 57.300 58.000 0.021 0.000 1.355 238 F CB 0.398 39.395 39.000 -0.005 0.000 1.081 238 F HN 0.518 nan 8.300 nan 0.000 0.565 239 D N 3.298 123.768 120.400 0.116 0.000 2.455 239 D HA -0.027 4.613 4.640 0.000 0.000 0.241 239 D C -1.497 174.840 176.300 0.061 0.000 1.138 239 D CA -1.215 52.828 54.000 0.072 0.000 0.877 239 D CB 1.504 42.319 40.800 0.026 0.000 1.187 239 D HN 0.036 nan 8.370 nan 0.000 0.451 240 P HA -0.070 nan 4.420 nan 0.000 0.226 240 P C 0.112 177.436 177.300 0.040 0.000 1.153 240 P CA 0.909 64.035 63.100 0.045 0.000 0.777 240 P CB 0.354 32.082 31.700 0.047 0.000 0.794 241 K N -0.255 120.166 120.400 0.035 0.000 2.984 241 K HA 0.306 4.626 4.320 0.000 0.000 0.211 241 K C -2.357 174.254 176.600 0.019 0.000 1.174 241 K CA -1.490 54.818 56.287 0.035 0.000 0.978 241 K CB 0.632 33.161 32.500 0.049 0.000 1.212 241 K HN -0.236 nan 8.250 nan 0.000 0.589 242 P HA -0.020 nan 4.420 nan 0.000 0.219 242 P C -0.178 177.077 177.300 -0.076 0.000 1.150 242 P CA 0.635 63.697 63.100 -0.063 0.000 0.814 242 P CB 0.273 31.903 31.700 -0.117 0.000 0.787 243 I N 0.027 120.576 120.570 -0.036 0.000 2.410 243 I HA 0.322 4.492 4.170 0.000 0.000 0.286 243 I C -2.625 173.584 176.117 0.152 0.000 1.009 243 I CA -3.546 57.760 61.300 0.009 0.000 1.111 243 I CB 1.346 39.290 38.000 -0.092 0.000 1.262 243 I HN -0.253 nan 8.210 nan 0.000 0.443 244 P HA 0.382 nan 4.420 nan 0.000 0.269 244 P C 0.536 177.993 177.300 0.262 0.000 1.209 244 P CA 0.611 63.816 63.100 0.174 0.000 0.776 244 P CB 0.832 32.620 31.700 0.146 0.000 0.876 245 G N 2.539 111.444 108.800 0.175 0.000 2.445 245 G HA2 -0.215 3.745 3.960 0.000 0.000 0.212 245 G HA3 -0.215 3.745 3.960 0.000 0.000 0.212 245 G C -0.137 174.765 174.900 0.003 0.000 1.217 245 G CA -0.562 44.616 45.100 0.129 0.000 1.002 245 G HN 0.445 nan 8.290 nan 0.000 0.574 246 N N 1.471 120.103 118.700 -0.114 0.000 3.105 246 N HA 0.275 5.015 4.740 0.000 0.000 0.309 246 N C -1.174 173.977 175.510 -0.600 0.000 1.291 246 N CA 0.467 53.341 53.050 -0.293 0.000 1.153 246 N CB -0.676 37.586 38.487 -0.374 0.000 1.447 246 N HN 0.385 nan 8.380 nan 0.000 0.555 247 W N -0.271 120.953 121.300 -0.126 0.000 3.097 247 W HA 0.321 4.981 4.660 0.000 0.000 0.335 247 W C -0.072 176.386 176.519 -0.102 0.000 1.114 247 W CA -1.008 56.326 57.345 -0.019 0.000 1.231 247 W CB 0.634 30.173 29.460 0.132 0.000 1.388 247 W HN -0.120 nan 8.180 nan 0.000 0.485 248 N N 1.261 120.069 118.700 0.181 0.000 2.356 248 N HA 0.182 4.922 4.740 0.000 0.000 0.252 248 N C 0.575 176.127 175.510 0.069 0.000 1.241 248 N CA 0.811 53.910 53.050 0.082 0.000 0.861 248 N CB 0.602 39.150 38.487 0.101 0.000 1.075 248 N HN 0.620 nan 8.380 nan 0.000 0.461 249 G N 0.224 109.046 108.800 0.037 0.000 2.616 249 G HA2 0.541 4.501 3.960 0.000 0.000 0.268 249 G HA3 0.541 4.501 3.960 0.000 0.000 0.268 249 G C -0.911 174.003 174.900 0.025 0.000 1.213 249 G CA -0.288 44.835 45.100 0.038 0.000 0.926 249 G HN 0.663 nan 8.290 nan 0.000 0.523 250 A N -0.619 122.212 122.820 0.017 0.000 2.330 250 A HA 0.840 5.160 4.320 0.000 0.000 0.313 250 A C 0.278 177.850 177.584 -0.021 0.000 1.124 250 A CA 0.086 52.119 52.037 -0.008 0.000 0.774 250 A CB 1.485 20.495 19.000 0.017 0.000 1.198 250 A HN 1.422 nan 8.150 nan 0.000 0.465 251 G N -0.876 107.874 108.800 -0.083 0.000 2.685 251 G HA2 0.493 4.453 3.960 0.000 0.000 0.298 251 G HA3 0.493 4.453 3.960 0.000 0.000 0.298 251 G C -0.915 173.872 174.900 -0.188 0.000 1.277 251 G CA -0.379 44.664 45.100 -0.094 0.000 0.986 251 G HN 1.042 nan 8.290 nan 0.000 0.487 252 C N 1.389 120.601 119.300 -0.146 0.000 3.273 252 C HA 0.446 4.906 4.460 0.000 0.000 0.227 252 C C 0.400 175.344 174.990 -0.077 0.000 1.409 252 C CA -0.707 58.193 59.018 -0.197 0.000 1.516 252 C CB -2.301 25.283 27.740 -0.259 0.000 1.853 252 C HN 0.747 nan 8.230 nan 0.000 0.472 253 H N 1.779 120.785 119.070 -0.108 0.000 3.094 253 H HA 0.091 4.647 4.556 0.000 0.000 0.320 253 H C 0.503 175.783 175.328 -0.079 0.000 1.000 253 H CA 0.545 56.555 56.048 -0.063 0.000 1.413 253 H CB 0.684 30.438 29.762 -0.012 0.000 1.405 253 H HN 0.437 nan 8.280 nan 0.000 0.586 254 T N 4.884 119.472 114.554 0.057 0.000 2.779 254 T HA 0.148 4.498 4.350 0.000 0.000 0.280 254 T C 0.127 174.868 174.700 0.069 0.000 0.987 254 T CA -1.096 61.016 62.100 0.020 0.000 0.966 254 T CB 0.644 69.482 68.868 -0.050 0.000 0.933 254 T HN 0.525 nan 8.240 nan 0.000 0.442 255 N N 2.237 120.981 118.700 0.073 0.000 2.498 255 N HA 0.554 5.294 4.740 0.000 0.000 0.287 255 N C -1.183 174.419 175.510 0.154 0.000 1.097 255 N CA -0.416 52.667 53.050 0.054 0.000 0.973 255 N CB 1.215 39.599 38.487 -0.172 0.000 1.153 255 N HN 0.472 nan 8.380 nan 0.000 0.472 256 F N 0.831 120.664 119.950 -0.195 0.000 2.578 256 F HA 0.572 5.099 4.527 0.000 0.000 0.311 256 F C -0.882 174.805 175.800 -0.189 0.000 1.094 256 F CA -1.064 56.767 58.000 -0.281 0.000 0.923 256 F CB 1.293 40.054 39.000 -0.398 0.000 1.230 256 F HN 0.503 nan 8.300 nan 0.000 0.450 257 S N 2.283 117.678 115.700 -0.509 0.000 2.537 257 S HA 0.720 5.190 4.470 0.000 0.000 0.271 257 S C -0.959 173.258 174.600 -0.639 0.000 1.148 257 S CA -0.396 57.479 58.200 -0.540 0.000 0.868 257 S CB 1.356 64.477 63.200 -0.132 0.000 1.115 257 S HN 0.947 nan 8.310 nan 0.000 0.461 258 T N -0.534 113.680 114.554 -0.567 0.000 2.936 258 T HA 0.508 4.858 4.350 0.000 0.000 0.282 258 T C 1.060 175.518 174.700 -0.405 0.000 1.003 258 T CA -0.882 60.968 62.100 -0.417 0.000 1.005 258 T CB 1.385 70.064 68.868 -0.316 0.000 1.097 258 T HN 0.755 nan 8.240 nan 0.000 0.532 259 K N 0.288 120.470 120.400 -0.364 0.000 2.059 259 K HA -0.206 4.114 4.320 0.000 0.000 0.212 259 K C 2.468 178.887 176.600 -0.303 0.000 1.050 259 K CA 1.665 57.755 56.287 -0.328 0.000 0.927 259 K CB -0.950 31.444 32.500 -0.178 0.000 0.714 259 K HN 0.725 nan 8.250 nan 0.000 0.447 260 A N 1.126 123.737 122.820 -0.348 0.000 1.903 260 A HA -0.246 4.074 4.320 0.000 0.000 0.219 260 A C 2.137 179.498 177.584 -0.373 0.000 1.191 260 A CA 2.278 54.017 52.037 -0.497 0.000 0.638 260 A CB -0.549 17.958 19.000 -0.822 0.000 0.823 260 A HN 0.397 nan 8.150 nan 0.000 0.451 261 M N -1.708 117.729 119.600 -0.273 0.000 2.319 261 M HA -0.068 4.412 4.480 0.000 0.000 0.265 261 M C 2.322 178.568 176.300 -0.089 0.000 1.068 261 M CA 1.084 56.315 55.300 -0.116 0.000 1.118 261 M CB -0.207 32.330 32.600 -0.105 0.000 1.395 261 M HN 0.358 nan 8.290 nan 0.000 0.435 262 R N 0.138 120.544 120.500 -0.156 0.000 2.093 262 R HA 0.040 4.380 4.340 0.000 0.000 0.224 262 R C 0.515 176.766 176.300 -0.082 0.000 1.101 262 R CA 0.582 56.611 56.100 -0.119 0.000 0.979 262 R CB -0.018 30.145 30.300 -0.229 0.000 0.877 262 R HN 0.448 nan 8.270 nan 0.000 0.441 263 E N 0.905 121.042 120.200 -0.105 0.000 2.369 263 E HA -0.001 4.349 4.350 0.000 0.000 0.255 263 E C -0.352 176.232 176.600 -0.027 0.000 1.172 263 E CA -0.470 55.890 56.400 -0.067 0.000 0.932 263 E CB 0.538 30.187 29.700 -0.085 0.000 1.040 263 E HN -0.100 nan 8.360 nan 0.000 0.454 264 E N 1.611 121.806 120.200 -0.009 0.000 2.481 264 E HA -0.141 4.209 4.350 0.000 0.000 0.263 264 E C -0.368 176.252 176.600 0.033 0.000 0.992 264 E CA 0.588 56.993 56.400 0.010 0.000 0.938 264 E CB 0.012 29.717 29.700 0.009 0.000 0.933 264 E HN 0.448 nan 8.360 nan 0.000 0.453 265 N N 2.061 120.781 118.700 0.034 0.000 2.714 265 N HA -0.211 4.529 4.740 0.000 0.000 0.250 265 N C 0.821 176.394 175.510 0.105 0.000 1.117 265 N CA 0.847 53.927 53.050 0.049 0.000 0.719 265 N CB -1.183 37.329 38.487 0.042 0.000 1.081 265 N HN 0.630 nan 8.380 nan 0.000 0.557 266 G N 0.424 109.285 108.800 0.102 0.000 2.470 266 G HA2 -0.188 3.772 3.960 0.000 0.000 0.220 266 G HA3 -0.188 3.772 3.960 0.000 0.000 0.220 266 G C 1.591 176.592 174.900 0.167 0.000 1.121 266 G CA 0.805 46.008 45.100 0.172 0.000 0.766 266 G HN 0.349 nan 8.290 nan 0.000 0.553 267 L N 0.907 122.172 121.223 0.069 0.000 2.197 267 L HA -0.114 4.226 4.340 0.000 0.000 0.215 267 L C 2.481 179.350 176.870 -0.001 0.000 1.095 267 L CA 2.244 57.098 54.840 0.024 0.000 0.764 267 L CB -0.436 41.621 42.059 -0.004 0.000 0.897 267 L HN 0.238 nan 8.230 nan 0.000 0.436 268 K N -1.430 118.958 120.400 -0.020 0.000 2.026 268 K HA -0.231 4.089 4.320 0.000 0.000 0.208 268 K C 2.121 178.598 176.600 -0.206 0.000 1.048 268 K CA 2.156 58.347 56.287 -0.159 0.000 0.929 268 K CB -0.369 31.957 32.500 -0.289 0.000 0.713 268 K HN 0.440 nan 8.250 nan 0.000 0.439 269 Y N 0.818 121.092 120.300 -0.044 0.000 2.263 269 Y HA -0.096 4.454 4.550 0.000 0.000 0.292 269 Y C 2.157 178.025 175.900 -0.053 0.000 1.130 269 Y CA 0.821 58.895 58.100 -0.043 0.000 1.179 269 Y CB -0.184 38.249 38.460 -0.044 0.000 0.998 269 Y HN 0.009 nan 8.280 nan 0.000 0.532 270 I N 0.314 120.943 120.570 0.099 0.000 2.091 270 I HA -0.371 3.799 4.170 0.000 0.000 0.239 270 I C 2.178 178.196 176.117 -0.166 0.000 1.061 270 I CA 1.843 63.134 61.300 -0.015 0.000 1.317 270 I CB -0.365 37.654 38.000 0.033 0.000 1.031 270 I HN 0.246 nan 8.210 nan 0.000 0.401 271 E N 0.213 120.344 120.200 -0.115 0.000 2.153 271 E HA -0.239 4.111 4.350 0.000 0.000 0.194 271 E C 2.091 178.622 176.600 -0.115 0.000 0.988 271 E CA 1.048 57.373 56.400 -0.125 0.000 0.811 271 E CB 0.007 29.650 29.700 -0.094 0.000 0.746 271 E HN 0.452 nan 8.360 nan 0.000 0.466 272 E N -0.080 120.063 120.200 -0.096 0.000 2.051 272 E HA -0.161 4.189 4.350 0.000 0.000 0.192 272 E C 2.144 178.721 176.600 -0.039 0.000 0.991 272 E CA 1.533 57.892 56.400 -0.069 0.000 0.799 272 E CB 0.090 29.751 29.700 -0.064 0.000 0.748 272 E HN 0.212 nan 8.360 nan 0.000 0.449 273 S N 0.641 116.326 115.700 -0.025 0.000 2.406 273 S HA -0.079 4.391 4.470 0.000 0.000 0.228 273 S C 2.061 176.619 174.600 -0.070 0.000 1.020 273 S CA 0.488 58.703 58.200 0.025 0.000 0.965 273 S CB -0.344 62.962 63.200 0.176 0.000 0.798 273 S HN 0.162 nan 8.310 nan 0.000 0.488 274 I N 1.929 122.355 120.570 -0.241 0.000 2.208 274 I HA -0.222 3.948 4.170 0.000 0.000 0.245 274 I C 2.914 178.976 176.117 -0.091 0.000 1.097 274 I CA 1.747 62.938 61.300 -0.180 0.000 1.363 274 I CB -0.403 37.465 38.000 -0.220 0.000 1.051 274 I HN 0.276 nan 8.210 nan 0.000 0.413 275 E N 1.676 121.815 120.200 -0.101 0.000 2.038 275 E HA -0.252 4.098 4.350 0.000 0.000 0.195 275 E C 2.043 178.562 176.600 -0.135 0.000 1.000 275 E CA 1.796 58.128 56.400 -0.112 0.000 0.803 275 E CB -0.096 29.556 29.700 -0.081 0.000 0.750 275 E HN 0.309 nan 8.360 nan 0.000 0.448 276 K N -0.198 120.158 120.400 -0.073 0.000 2.103 276 K HA -0.108 4.212 4.320 0.000 0.000 0.207 276 K C 2.286 178.837 176.600 -0.082 0.000 1.048 276 K CA 1.310 57.571 56.287 -0.042 0.000 0.930 276 K CB -0.221 32.300 32.500 0.035 0.000 0.716 276 K HN 0.176 nan 8.250 nan 0.000 0.444 277 L N 1.002 122.161 121.223 -0.107 0.000 2.093 277 L HA -0.185 4.155 4.340 0.000 0.000 0.208 277 L C 2.577 179.122 176.870 -0.542 0.000 1.085 277 L CA 1.365 56.107 54.840 -0.164 0.000 0.755 277 L CB -0.597 41.490 42.059 0.047 0.000 0.904 277 L HN 0.294 nan 8.230 nan 0.000 0.435 278 S N -0.490 114.640 115.700 -0.950 0.000 2.419 278 S HA -0.226 4.244 4.470 0.000 0.000 0.235 278 S C 1.776 175.995 174.600 -0.635 0.000 1.019 278 S CA 1.070 58.359 58.200 -1.518 0.000 0.982 278 S CB -0.290 62.342 63.200 -0.947 0.000 0.789 278 S HN 0.352 nan 8.310 nan 0.000 0.490 279 K N 0.255 120.455 120.400 -0.333 0.000 2.404 279 K HA 0.299 4.619 4.320 0.000 0.000 0.194 279 K C 1.235 177.802 176.600 -0.056 0.000 1.023 279 K CA 0.070 56.268 56.287 -0.149 0.000 1.094 279 K CB 0.200 32.642 32.500 -0.097 0.000 0.841 279 K HN 0.235 nan 8.250 nan 0.000 0.523 280 R N -1.197 119.284 120.500 -0.031 0.000 2.592 280 R HA 0.066 4.406 4.340 0.000 0.000 0.439 280 R C 0.574 177.026 176.300 0.253 0.000 0.995 280 R CA -0.015 56.161 56.100 0.127 0.000 1.141 280 R CB 0.141 30.539 30.300 0.164 0.000 1.495 280 R HN 0.155 nan 8.270 nan 0.000 0.579 281 H N 1.000 120.124 119.070 0.090 0.000 2.265 281 H HA -0.224 4.332 4.556 0.000 0.000 0.293 281 H C 1.957 177.381 175.328 0.161 0.000 1.089 281 H CA 2.480 58.636 56.048 0.181 0.000 1.244 281 H CB 0.410 30.308 29.762 0.226 0.000 1.355 281 H HN 0.048 nan 8.280 nan 0.000 0.485 282 Q N -0.697 119.203 119.800 0.167 0.000 2.133 282 Q HA -0.233 4.107 4.340 0.000 0.000 0.208 282 Q C 2.202 178.224 176.000 0.038 0.000 0.991 282 Q CA 2.188 58.034 55.803 0.072 0.000 0.867 282 Q CB -0.783 28.024 28.738 0.115 0.000 0.911 282 Q HN 0.744 nan 8.270 nan 0.000 0.417 283 Y N -0.683 119.609 120.300 -0.012 0.000 2.242 283 Y HA -0.230 4.320 4.550 0.000 0.000 0.291 283 Y C 2.094 177.888 175.900 -0.176 0.000 1.137 283 Y CA 1.981 60.045 58.100 -0.060 0.000 1.181 283 Y CB -0.094 38.353 38.460 -0.022 0.000 0.989 283 Y HN 0.318 nan 8.280 nan 0.000 0.527 284 H N -0.832 118.148 119.070 -0.150 0.000 2.363 284 H HA -0.126 4.430 4.556 0.000 0.000 0.301 284 H C 2.185 177.026 175.328 -0.810 0.000 1.074 284 H CA 1.518 57.237 56.048 -0.549 0.000 1.354 284 H CB 0.153 29.590 29.762 -0.541 0.000 1.397 284 H HN 0.303 nan 8.280 nan 0.000 0.516 285 I N 1.096 121.404 120.570 -0.436 0.000 2.151 285 I HA -0.271 3.899 4.170 0.000 0.000 0.243 285 I C 2.489 178.497 176.117 -0.181 0.000 1.080 285 I CA 1.113 62.239 61.300 -0.290 0.000 1.339 285 I CB -0.976 36.878 38.000 -0.243 0.000 1.039 285 I HN 0.163 nan 8.210 nan 0.000 0.409 286 R N 0.215 120.590 120.500 -0.208 0.000 2.170 286 R HA -0.155 4.185 4.340 0.000 0.000 0.242 286 R C 1.919 178.115 176.300 -0.173 0.000 1.145 286 R CA 1.551 57.543 56.100 -0.181 0.000 0.984 286 R CB -0.124 30.038 30.300 -0.231 0.000 0.869 286 R HN 0.412 nan 8.270 nan 0.000 0.455 287 A N -1.385 121.295 122.820 -0.233 0.000 2.267 287 A HA 0.066 4.386 4.320 0.000 0.000 0.213 287 A C 0.982 178.697 177.584 0.218 0.000 1.192 287 A CA 0.006 51.987 52.037 -0.093 0.000 0.851 287 A CB 0.110 18.975 19.000 -0.225 0.000 0.881 287 A HN 0.372 nan 8.150 nan 0.000 0.494 288 Y N 0.319 120.584 120.300 -0.059 0.000 2.468 288 Y HA 0.201 4.751 4.550 0.000 0.000 0.268 288 Y C -0.063 175.823 175.900 -0.024 0.000 1.177 288 Y CA -0.141 57.944 58.100 -0.026 0.000 1.265 288 Y CB 0.386 38.849 38.460 0.006 0.000 1.103 288 Y HN 0.641 nan 8.280 nan 0.000 0.522 289 D N -3.134 117.340 120.400 0.123 0.000 2.685 289 D HA 0.141 4.781 4.640 0.000 0.000 0.236 289 D C -2.889 173.447 176.300 0.060 0.000 1.233 289 D CA -1.967 52.075 54.000 0.070 0.000 0.760 289 D CB 1.434 42.272 40.800 0.063 0.000 1.410 289 D HN -0.333 nan 8.370 nan 0.000 0.439 290 P HA 0.042 nan 4.420 nan 0.000 0.239 290 P C 0.145 177.473 177.300 0.047 0.000 1.184 290 P CA 0.602 63.743 63.100 0.070 0.000 0.760 290 P CB 0.199 31.956 31.700 0.095 0.000 0.884 291 K N -0.816 119.607 120.400 0.038 0.000 2.593 291 K HA 0.325 4.645 4.320 0.000 0.000 0.208 291 K C 0.933 177.543 176.600 0.017 0.000 1.051 291 K CA 0.210 56.512 56.287 0.025 0.000 1.111 291 K CB -0.229 32.286 32.500 0.024 0.000 0.849 291 K HN 0.024 nan 8.250 nan 0.000 0.479 292 G N 0.583 109.390 108.800 0.011 0.000 2.175 292 G HA2 -0.326 3.634 3.960 0.000 0.000 0.265 292 G HA3 -0.326 3.634 3.960 0.000 0.000 0.265 292 G C 0.682 175.578 174.900 -0.008 0.000 0.979 292 G CA 0.566 45.661 45.100 -0.009 0.000 0.663 292 G HN 0.595 nan 8.290 nan 0.000 0.533 293 G N -2.250 106.557 108.800 0.013 0.000 2.318 293 G HA2 0.005 3.965 3.960 0.000 0.000 0.172 293 G HA3 0.005 3.965 3.960 0.000 0.000 0.172 293 G C 0.935 175.853 174.900 0.030 0.000 1.002 293 G CA 0.480 45.592 45.100 0.020 0.000 0.697 293 G HN 0.869 nan 8.290 nan 0.000 0.483 294 L N 1.473 122.713 121.223 0.028 0.000 2.093 294 L HA 0.175 4.515 4.340 0.000 0.000 0.208 294 L C 2.316 179.208 176.870 0.037 0.000 1.085 294 L CA 2.245 57.103 54.840 0.030 0.000 0.755 294 L CB -0.490 41.583 42.059 0.024 0.000 0.904 294 L HN 0.188 nan 8.230 nan 0.000 0.435 295 D N -0.891 119.532 120.400 0.039 0.000 2.097 295 D HA -0.153 4.487 4.640 0.000 0.000 0.197 295 D C 1.926 178.257 176.300 0.051 0.000 0.984 295 D CA 0.801 54.827 54.000 0.043 0.000 0.826 295 D CB -0.137 40.690 40.800 0.045 0.000 0.973 295 D HN 0.182 nan 8.370 nan 0.000 0.460 296 N N 0.666 119.400 118.700 0.057 0.000 2.289 296 N HA -0.083 4.657 4.740 0.000 0.000 0.184 296 N C 1.576 177.126 175.510 0.067 0.000 1.016 296 N CA 0.882 53.972 53.050 0.067 0.000 0.872 296 N CB -0.121 38.415 38.487 0.081 0.000 0.973 296 N HN 0.075 nan 8.380 nan 0.000 0.433 297 A N 0.946 123.801 122.820 0.059 0.000 1.986 297 A HA -0.143 4.177 4.320 0.000 0.000 0.220 297 A C 2.179 179.802 177.584 0.065 0.000 1.171 297 A CA 1.227 53.300 52.037 0.060 0.000 0.640 297 A CB -0.361 18.670 19.000 0.052 0.000 0.811 297 A HN 0.326 nan 8.150 nan 0.000 0.451 298 R N -1.452 119.086 120.500 0.063 0.000 2.236 298 R HA 0.018 4.358 4.340 0.000 0.000 0.208 298 R C 2.338 178.684 176.300 0.076 0.000 1.036 298 R CA 1.151 57.292 56.100 0.069 0.000 1.001 298 R CB -0.122 30.215 30.300 0.060 0.000 0.896 298 R HN 0.612 nan 8.270 nan 0.000 0.464 299 R N 0.694 121.238 120.500 0.073 0.000 2.103 299 R HA 0.114 4.454 4.340 0.000 0.000 0.212 299 R C 0.235 176.588 176.300 0.088 0.000 1.107 299 R CA 0.324 56.470 56.100 0.077 0.000 1.025 299 R CB 0.244 30.586 30.300 0.071 0.000 0.929 299 R HN 0.042 nan 8.270 nan 0.000 0.456 300 L N 2.865 124.137 121.223 0.081 0.000 2.401 300 L HA 0.176 4.516 4.340 0.000 0.000 0.283 300 L C 0.361 177.255 176.870 0.040 0.000 1.151 300 L CA -0.136 54.746 54.840 0.070 0.000 0.942 300 L CB 1.227 43.336 42.059 0.083 0.000 1.283 300 L HN 0.375 nan 8.230 nan 0.000 0.442 301 T N -3.234 111.332 114.554 0.020 0.000 3.043 301 T HA 0.334 4.684 4.350 0.000 0.000 0.272 301 T C 1.265 175.771 174.700 -0.324 0.000 0.990 301 T CA 0.305 62.373 62.100 -0.052 0.000 0.897 301 T CB 1.086 70.019 68.868 0.108 0.000 1.111 301 T HN 0.666 nan 8.240 nan 0.000 0.529 302 G N 1.861 110.515 108.800 -0.242 0.000 2.812 302 G HA2 -0.219 3.741 3.960 0.000 0.000 0.219 302 G HA3 -0.219 3.741 3.960 0.000 0.000 0.219 302 G C 0.022 174.750 174.900 -0.287 0.000 1.275 302 G CA -0.110 44.775 45.100 -0.359 0.000 0.769 302 G HN 0.594 nan 8.290 nan 0.000 0.527 303 F N 1.787 121.752 119.950 0.025 0.000 2.480 303 F HA 0.485 5.012 4.527 0.000 0.000 0.319 303 F C 1.825 177.635 175.800 0.017 0.000 1.230 303 F CA 0.478 58.438 58.000 -0.067 0.000 1.285 303 F CB -0.024 38.884 39.000 -0.153 0.000 1.208 303 F HN 0.435 nan 8.300 nan 0.000 0.579 304 H N -0.955 118.230 119.070 0.193 0.000 2.791 304 H HA -0.188 4.368 4.556 0.000 0.000 0.302 304 H C -0.038 175.327 175.328 0.061 0.000 1.198 304 H CA 0.511 56.615 56.048 0.093 0.000 1.145 304 H CB -2.192 27.627 29.762 0.094 0.000 1.385 304 H HN 0.770 nan 8.280 nan 0.000 0.409 305 E N -0.852 119.407 120.200 0.098 0.000 2.252 305 E HA -0.182 4.168 4.350 0.000 0.000 0.218 305 E C 0.128 176.775 176.600 0.078 0.000 1.253 305 E CA 1.080 57.517 56.400 0.061 0.000 0.705 305 E CB -1.106 28.620 29.700 0.044 0.000 1.172 305 E HN 0.761 nan 8.360 nan 0.000 0.369 306 T N -2.863 111.732 114.554 0.068 0.000 2.916 306 T HA 0.673 5.023 4.350 0.000 0.000 0.292 306 T C 0.310 175.011 174.700 0.002 0.000 1.055 306 T CA -0.499 61.638 62.100 0.060 0.000 1.009 306 T CB 1.938 70.860 68.868 0.090 0.000 1.118 306 T HN 0.223 nan 8.240 nan 0.000 0.497 307 S N 1.864 117.563 115.700 -0.001 0.000 2.624 307 S HA 0.341 4.811 4.470 0.000 0.000 0.263 307 S C 0.160 174.743 174.600 -0.028 0.000 1.287 307 S CA -0.994 57.186 58.200 -0.034 0.000 0.990 307 S CB 0.233 63.410 63.200 -0.039 0.000 0.950 307 S HN 0.830 nan 8.310 nan 0.000 0.561 308 N N 0.187 118.855 118.700 -0.054 0.000 2.514 308 N HA 0.116 4.856 4.740 0.000 0.000 0.277 308 N C 0.871 176.409 175.510 0.047 0.000 1.126 308 N CA -0.281 52.745 53.050 -0.041 0.000 0.978 308 N CB 0.789 39.228 38.487 -0.079 0.000 1.106 308 N HN 0.802 nan 8.380 nan 0.000 0.461 309 I N 3.241 123.858 120.570 0.079 0.000 2.530 309 I HA -0.265 3.905 4.170 0.000 0.000 0.257 309 I C 1.102 177.378 176.117 0.266 0.000 1.179 309 I CA 0.988 62.383 61.300 0.159 0.000 1.440 309 I CB 0.106 38.169 38.000 0.104 0.000 1.087 309 I HN 0.506 nan 8.210 nan 0.000 0.440 310 N N 0.646 119.435 118.700 0.149 0.000 2.333 310 N HA -0.005 4.735 4.740 0.000 0.000 0.178 310 N C -0.242 175.282 175.510 0.024 0.000 1.018 310 N CA 0.728 53.853 53.050 0.125 0.000 0.882 310 N CB 0.047 38.568 38.487 0.056 0.000 0.984 310 N HN 0.383 nan 8.380 nan 0.000 0.434 311 D N 0.232 120.577 120.400 -0.091 0.000 2.308 311 D HA 0.125 4.765 4.640 0.000 0.000 0.242 311 D C -0.633 175.426 176.300 -0.402 0.000 1.059 311 D CA -0.516 53.362 54.000 -0.203 0.000 0.830 311 D CB 1.490 42.231 40.800 -0.099 0.000 1.161 311 D HN -0.061 nan 8.370 nan 0.000 0.494 312 F N 2.096 121.669 119.950 -0.630 0.000 2.459 312 F HA 0.274 4.801 4.527 0.000 0.000 0.346 312 F C 0.345 176.039 175.800 -0.176 0.000 1.128 312 F CA 0.307 58.051 58.000 -0.428 0.000 1.268 312 F CB 0.669 39.499 39.000 -0.283 0.000 1.161 312 F HN 0.330 nan 8.300 nan 0.000 0.583 313 S N 3.661 118.998 115.700 -0.605 0.000 2.547 313 S HA 0.894 5.364 4.470 0.000 0.000 0.270 313 S C -1.251 173.106 174.600 -0.405 0.000 1.150 313 S CA -0.586 57.451 58.200 -0.271 0.000 0.850 313 S CB 1.236 64.340 63.200 -0.160 0.000 1.118 313 S HN 1.162 nan 8.310 nan 0.000 0.461 314 A N 0.178 122.925 122.820 -0.122 0.000 2.566 314 A HA 1.074 5.394 4.320 0.000 0.000 0.292 314 A C -0.048 177.514 177.584 -0.037 0.000 1.112 314 A CA -0.489 51.501 52.037 -0.077 0.000 0.707 314 A CB 1.372 20.392 19.000 0.034 0.000 1.302 314 A HN 2.285 nan 8.150 nan 0.000 0.409 315 G N -0.958 107.823 108.800 -0.031 0.000 2.556 315 G HA2 0.575 4.535 3.960 0.000 0.000 0.294 315 G HA3 0.575 4.535 3.960 0.000 0.000 0.294 315 G C -1.400 173.489 174.900 -0.018 0.000 1.516 315 G CA -0.337 44.748 45.100 -0.024 0.000 0.824 315 G HN 1.210 nan 8.290 nan 0.000 0.535 316 V N 1.434 121.338 119.914 -0.017 0.000 2.555 316 V HA 0.438 4.558 4.120 0.000 0.000 0.286 316 V C 1.529 177.616 176.094 -0.012 0.000 1.044 316 V CA 0.803 63.094 62.300 -0.015 0.000 1.026 316 V CB 0.736 32.548 31.823 -0.017 0.000 0.981 316 V HN 2.479 nan 8.190 nan 0.000 0.480 317 A N 3.999 126.815 122.820 -0.007 0.000 2.624 317 A HA -0.226 4.094 4.320 0.000 0.000 0.302 317 A C 0.624 178.205 177.584 -0.006 0.000 1.504 317 A CA 1.131 53.168 52.037 -0.000 0.000 0.804 317 A CB -1.614 17.387 19.000 0.003 0.000 1.020 317 A HN 0.924 nan 8.150 nan 0.000 0.444 318 N N -0.014 118.678 118.700 -0.013 0.000 2.527 318 N HA 0.312 5.052 4.740 0.000 0.000 0.236 318 N C 1.191 176.685 175.510 -0.026 0.000 0.999 318 N CA -0.787 52.250 53.050 -0.022 0.000 0.935 318 N CB 0.420 38.888 38.487 -0.032 0.000 1.132 318 N HN 0.330 nan 8.380 nan 0.000 0.511 319 R N 1.972 122.462 120.500 -0.017 0.000 2.152 319 R HA -0.023 4.317 4.340 0.000 0.000 0.232 319 R C 1.250 177.539 176.300 -0.018 0.000 1.117 319 R CA 1.015 57.109 56.100 -0.011 0.000 0.981 319 R CB -0.416 29.883 30.300 -0.002 0.000 0.870 319 R HN 0.549 nan 8.270 nan 0.000 0.451 320 G N -0.277 108.507 108.800 -0.027 0.000 3.141 320 G HA2 0.308 4.268 3.960 0.000 0.000 0.218 320 G HA3 0.308 4.268 3.960 0.000 0.000 0.218 320 G C 0.202 175.067 174.900 -0.058 0.000 1.170 320 G CA 0.286 45.366 45.100 -0.034 0.000 0.769 320 G HN 0.332 nan 8.290 nan 0.000 0.546 321 A N -0.484 122.292 122.820 -0.073 0.000 2.281 321 A HA 0.692 5.012 4.320 0.000 0.000 0.329 321 A C 1.484 178.982 177.584 -0.142 0.000 1.122 321 A CA -0.009 51.959 52.037 -0.116 0.000 0.850 321 A CB 1.073 20.004 19.000 -0.114 0.000 1.207 321 A HN 0.068 nan 8.150 nan 0.000 0.495 322 S N -0.339 115.216 115.700 -0.243 0.000 2.382 322 S HA 0.014 4.484 4.470 0.000 0.000 0.228 322 S C 0.623 175.114 174.600 -0.181 0.000 1.027 322 S CA 1.067 59.115 58.200 -0.253 0.000 0.991 322 S CB -0.248 62.621 63.200 -0.551 0.000 0.823 322 S HN 0.526 nan 8.310 nan 0.000 0.469 323 I N 0.796 121.240 120.570 -0.210 0.000 2.545 323 I HA 0.452 4.622 4.170 0.000 0.000 0.292 323 I C -0.137 175.979 176.117 -0.002 0.000 1.040 323 I CA -0.506 60.785 61.300 -0.015 0.000 1.068 323 I CB 1.877 39.915 38.000 0.064 0.000 1.251 323 I HN 0.039 nan 8.210 nan 0.000 0.424 324 R N 5.928 126.465 120.500 0.062 0.000 2.480 324 R HA 0.679 5.019 4.340 0.000 0.000 0.306 324 R C -1.392 174.964 176.300 0.094 0.000 0.958 324 R CA -0.592 55.532 56.100 0.040 0.000 0.861 324 R CB 1.627 31.931 30.300 0.007 0.000 1.171 324 R HN 0.573 nan 8.270 nan 0.000 0.445 325 I N 6.742 127.339 120.570 0.045 0.000 2.312 325 I HA 0.292 4.462 4.170 0.000 0.000 0.291 325 I C -1.972 174.128 176.117 -0.030 0.000 1.031 325 I CA -2.496 58.812 61.300 0.014 0.000 1.293 325 I CB 1.617 39.611 38.000 -0.010 0.000 1.403 325 I HN 0.425 nan 8.210 nan 0.000 0.484 326 P HA 0.025 nan 4.420 nan 0.000 0.266 326 P C 0.620 177.889 177.300 -0.052 0.000 1.195 326 P CA -0.105 62.958 63.100 -0.062 0.000 0.768 326 P CB 0.636 32.254 31.700 -0.137 0.000 0.838 327 R N 2.087 122.579 120.500 -0.015 0.000 2.112 327 R HA -0.198 4.142 4.340 0.000 0.000 0.242 327 R C 1.939 178.229 176.300 -0.018 0.000 1.137 327 R CA 2.707 58.801 56.100 -0.011 0.000 0.944 327 R CB -1.000 29.303 30.300 0.004 0.000 0.857 327 R HN 0.632 nan 8.270 nan 0.000 0.435 328 T N -1.891 112.657 114.554 -0.010 0.000 3.035 328 T HA -0.009 4.341 4.350 0.000 0.000 0.268 328 T C 1.840 176.521 174.700 -0.031 0.000 1.109 328 T CA 1.047 63.144 62.100 -0.006 0.000 1.119 328 T CB -0.042 68.838 68.868 0.020 0.000 0.900 328 T HN 0.069 nan 8.240 nan 0.000 0.503 329 V N 1.594 121.458 119.914 -0.084 0.000 2.358 329 V HA 0.067 4.187 4.120 0.000 0.000 0.246 329 V C 3.069 179.122 176.094 -0.067 0.000 1.047 329 V CA 1.767 63.995 62.300 -0.119 0.000 1.035 329 V CB -1.329 30.332 31.823 -0.270 0.000 0.658 329 V HN 0.673 nan 8.190 nan 0.000 0.452 330 G N -0.701 108.066 108.800 -0.055 0.000 2.418 330 G HA2 -0.239 3.721 3.960 0.000 0.000 0.217 330 G HA3 -0.239 3.721 3.960 0.000 0.000 0.217 330 G C 1.445 176.332 174.900 -0.022 0.000 1.158 330 G CA 0.632 45.712 45.100 -0.034 0.000 0.771 330 G HN 0.475 nan 8.290 nan 0.000 0.545 331 Q N 0.720 120.510 119.800 -0.017 0.000 1.975 331 Q HA -0.134 4.206 4.340 0.000 0.000 0.205 331 Q C 2.195 178.192 176.000 -0.006 0.000 0.990 331 Q CA 1.632 57.431 55.803 -0.008 0.000 0.845 331 Q CB -0.526 28.211 28.738 -0.001 0.000 0.913 331 Q HN 0.638 nan 8.270 nan 0.000 0.420 332 E N 0.557 120.754 120.200 -0.005 0.000 2.489 332 E HA 0.014 4.364 4.350 0.000 0.000 0.193 332 E C -0.214 176.385 176.600 -0.001 0.000 1.057 332 E CA -0.172 56.228 56.400 0.001 0.000 0.866 332 E CB 0.094 29.798 29.700 0.008 0.000 0.916 332 E HN 0.253 nan 8.360 nan 0.000 0.500 333 K N 0.615 121.011 120.400 -0.008 0.000 3.088 333 K HA -0.261 4.059 4.320 0.000 0.000 0.273 333 K C -0.446 176.156 176.600 0.004 0.000 1.111 333 K CA 1.141 57.425 56.287 -0.005 0.000 0.803 333 K CB -1.881 30.617 32.500 -0.002 0.000 1.226 333 K HN 0.288 nan 8.250 nan 0.000 0.485 334 K N -2.257 118.143 120.400 -0.001 0.000 2.579 334 K HA 0.724 5.044 4.320 0.000 0.000 0.284 334 K C 0.277 176.875 176.600 -0.004 0.000 0.990 334 K CA -0.677 55.613 56.287 0.006 0.000 0.880 334 K CB 2.282 34.787 32.500 0.009 0.000 1.488 334 K HN 0.068 nan 8.250 nan 0.000 0.425 335 G N 0.125 108.932 108.800 0.012 0.000 1.894 335 G HA2 0.075 4.035 3.960 0.000 0.000 0.076 335 G HA3 0.075 4.035 3.960 0.000 0.000 0.076 335 G C -1.752 173.222 174.900 0.122 0.000 0.954 335 G CA 0.011 45.145 45.100 0.057 0.000 1.214 335 G HN 1.222 nan 8.290 nan 0.000 0.409 336 Y N -0.498 119.841 120.300 0.065 0.000 2.670 336 Y HA 0.805 5.355 4.550 0.000 0.000 0.334 336 Y C -0.695 175.316 175.900 0.186 0.000 1.185 336 Y CA -1.771 56.366 58.100 0.062 0.000 1.053 336 Y CB 0.681 39.151 38.460 0.017 0.000 1.298 336 Y HN 1.250 nan 8.280 nan 0.000 0.459 337 F N -0.569 119.494 119.950 0.189 0.000 2.598 337 F HA 0.773 5.300 4.527 0.000 0.000 0.327 337 F C -0.738 175.279 175.800 0.361 0.000 1.057 337 F CA -1.226 56.869 58.000 0.158 0.000 0.957 337 F CB 2.119 41.184 39.000 0.108 0.000 1.278 337 F HN 0.701 nan 8.300 nan 0.000 0.484 338 E N 1.463 121.867 120.200 0.340 0.000 2.129 338 E HA 0.117 4.467 4.350 0.000 0.000 0.268 338 E C -1.671 175.046 176.600 0.195 0.000 0.900 338 E CA -0.729 55.797 56.400 0.210 0.000 0.755 338 E CB 1.017 30.825 29.700 0.180 0.000 1.117 338 E HN 0.681 nan 8.360 nan 0.000 0.410 339 D N 4.238 124.731 120.400 0.155 0.000 2.365 339 D HA 0.086 4.726 4.640 0.000 0.000 0.237 339 D C 0.322 176.650 176.300 0.046 0.000 1.190 339 D CA -0.103 54.007 54.000 0.182 0.000 0.867 339 D CB 0.574 41.531 40.800 0.262 0.000 1.050 339 D HN 0.474 nan 8.370 nan 0.000 0.491 340 R N 2.817 123.289 120.500 -0.046 0.000 2.325 340 R HA 0.148 4.488 4.340 0.000 0.000 0.214 340 R C 1.430 177.772 176.300 0.072 0.000 0.961 340 R CA 0.083 56.068 56.100 -0.192 0.000 1.086 340 R CB 0.554 30.631 30.300 -0.372 0.000 1.037 340 R HN 0.253 nan 8.270 nan 0.000 0.493 341 R N 0.505 121.099 120.500 0.156 0.000 2.140 341 R HA 0.078 4.418 4.340 0.000 0.000 0.213 341 R C -1.732 174.707 176.300 0.231 0.000 1.059 341 R CA -0.152 56.103 56.100 0.258 0.000 1.000 341 R CB -0.763 29.792 30.300 0.425 0.000 0.910 341 R HN 0.116 nan 8.270 nan 0.000 0.455 342 P HA -0.025 nan 4.420 nan 0.000 0.268 342 P C -0.319 176.947 177.300 -0.055 0.000 1.204 342 P CA 0.390 63.355 63.100 -0.224 0.000 0.768 342 P CB 1.184 32.541 31.700 -0.571 0.000 0.842 343 S N 2.626 118.314 115.700 -0.019 0.000 2.585 343 S HA 0.302 4.772 4.470 0.000 0.000 0.273 343 S C 1.594 176.144 174.600 -0.082 0.000 1.339 343 S CA 0.040 58.233 58.200 -0.012 0.000 1.028 343 S CB 0.124 63.338 63.200 0.025 0.000 0.906 343 S HN 0.439 nan 8.310 nan 0.000 0.528 344 A N 3.106 125.889 122.820 -0.062 0.000 2.131 344 A HA -0.103 4.217 4.320 0.000 0.000 0.220 344 A C 1.571 179.065 177.584 -0.151 0.000 1.158 344 A CA 1.685 53.659 52.037 -0.105 0.000 0.665 344 A CB -0.737 18.262 19.000 -0.002 0.000 0.795 344 A HN 0.950 nan 8.150 nan 0.000 0.460 345 N N -0.171 118.489 118.700 -0.066 0.000 2.238 345 N HA 0.047 4.787 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 0.335 53.358 53.050 -0.045 0.000 0.854 345 N CB -1.620 36.925 38.487 0.097 0.000 1.041 345 N HN 0.517 nan 8.380 nan 0.000 0.510 346 C N -0.453 118.752 119.300 -0.159 0.000 2.705 346 C HA 0.397 4.857 4.460 0.000 0.000 0.382 346 C C 0.581 175.448 174.990 -0.205 0.000 1.322 346 C CA -1.200 57.739 59.018 -0.133 0.000 2.290 346 C CB 0.197 27.828 27.740 -0.181 0.000 2.650 346 C HN 0.365 nan 8.230 nan 0.000 0.695 347 D N 2.444 122.806 120.400 -0.064 0.000 2.313 347 D HA 0.303 4.943 4.640 0.000 0.000 0.239 347 D C -1.049 175.152 176.300 -0.166 0.000 1.142 347 D CA -2.195 51.804 54.000 -0.003 0.000 0.847 347 D CB 1.388 42.377 40.800 0.315 0.000 1.082 347 D HN 0.426 nan 8.370 nan 0.000 0.480 348 P HA -0.138 nan 4.420 nan 0.000 0.218 348 P C 1.583 178.732 177.300 -0.251 0.000 1.149 348 P CA 0.905 63.736 63.100 -0.450 0.000 0.817 348 P CB 0.004 31.316 31.700 -0.646 0.000 0.785 349 F N 0.677 120.677 119.950 0.084 0.000 2.126 349 F HA -0.171 4.356 4.527 0.000 0.000 0.299 349 F C 2.934 178.756 175.800 0.038 0.000 1.096 349 F CA 1.352 59.408 58.000 0.093 0.000 1.255 349 F CB -0.987 38.136 39.000 0.204 0.000 0.997 349 F HN 0.010 nan 8.300 nan 0.000 0.479 350 S N -0.023 115.809 115.700 0.221 0.000 2.383 350 S HA -0.115 4.355 4.470 0.000 0.000 0.227 350 S C 2.033 176.691 174.600 0.097 0.000 1.026 350 S CA 1.121 59.407 58.200 0.144 0.000 0.981 350 S CB -0.459 62.819 63.200 0.130 0.000 0.818 350 S HN 0.102 nan 8.310 nan 0.000 0.472 351 V N 1.996 121.919 119.914 0.014 0.000 2.323 351 V HA -0.114 4.006 4.120 0.000 0.000 0.244 351 V C 2.942 179.004 176.094 -0.052 0.000 1.041 351 V CA 2.123 64.410 62.300 -0.022 0.000 1.025 351 V CB -1.425 30.217 31.823 -0.302 0.000 0.656 351 V HN 0.817 nan 8.190 nan 0.000 0.451 352 T N -1.592 112.819 114.554 -0.240 0.000 2.777 352 T HA -0.250 4.100 4.350 0.000 0.000 0.266 352 T C 1.757 176.397 174.700 -0.100 0.000 1.040 352 T CA 1.699 63.512 62.100 -0.478 0.000 1.141 352 T CB -0.363 67.961 68.868 -0.907 0.000 0.868 352 T HN 0.570 nan 8.240 nan 0.000 0.444 353 E N 1.713 121.928 120.200 0.024 0.000 2.038 353 E HA -0.154 4.196 4.350 0.000 0.000 0.195 353 E C 2.545 179.234 176.600 0.148 0.000 1.000 353 E CA 1.169 57.634 56.400 0.108 0.000 0.803 353 E CB -0.515 29.260 29.700 0.125 0.000 0.750 353 E HN 0.596 nan 8.360 nan 0.000 0.448 354 A N 1.064 123.975 122.820 0.151 0.000 1.948 354 A HA -0.204 4.116 4.320 0.000 0.000 0.220 354 A C 2.234 179.988 177.584 0.284 0.000 1.177 354 A CA 1.417 53.552 52.037 0.164 0.000 0.636 354 A CB -0.724 18.264 19.000 -0.020 0.000 0.815 354 A HN 0.340 nan 8.150 nan 0.000 0.449 355 L N -0.558 120.847 121.223 0.304 0.000 2.027 355 L HA -0.172 4.168 4.340 0.000 0.000 0.206 355 L C 2.472 179.489 176.870 0.245 0.000 1.074 355 L CA 0.788 55.817 54.840 0.315 0.000 0.745 355 L CB -0.463 41.605 42.059 0.016 0.000 0.898 355 L HN 0.317 nan 8.230 nan 0.000 0.433 356 I N 0.012 120.692 120.570 0.184 0.000 2.127 356 I HA -0.299 3.871 4.170 0.000 0.000 0.241 356 I C 2.697 178.953 176.117 0.232 0.000 1.075 356 I CA 1.571 63.012 61.300 0.236 0.000 1.334 356 I CB -1.229 36.899 38.000 0.213 0.000 1.040 356 I HN 0.275 nan 8.210 nan 0.000 0.405 357 R N -0.077 120.549 120.500 0.211 0.000 2.113 357 R HA -0.187 4.153 4.340 0.000 0.000 0.244 357 R C 2.281 178.703 176.300 0.203 0.000 1.142 357 R CA 2.263 58.484 56.100 0.202 0.000 0.953 357 R CB -0.621 29.799 30.300 0.200 0.000 0.860 357 R HN 0.386 nan 8.270 nan 0.000 0.438 358 T N -0.491 114.213 114.554 0.250 0.000 2.851 358 T HA -0.074 4.276 4.350 0.000 0.000 0.262 358 T C 1.885 176.728 174.700 0.237 0.000 1.043 358 T CA 1.043 63.291 62.100 0.247 0.000 1.140 358 T CB -0.024 69.089 68.868 0.409 0.000 0.872 358 T HN 0.364 nan 8.240 nan 0.000 0.446 359 C N 0.192 119.678 119.300 0.310 0.000 2.533 359 C HA 0.352 4.812 4.460 0.000 0.000 0.272 359 C C 2.116 177.268 174.990 0.269 0.000 1.371 359 C CA -0.012 59.201 59.018 0.325 0.000 1.758 359 C CB -0.672 27.391 27.740 0.537 0.000 1.972 359 C HN 0.365 nan 8.230 nan 0.000 0.522 360 L N -0.957 120.416 121.223 0.250 0.000 2.730 360 L HA 0.344 4.684 4.340 0.000 0.000 0.236 360 L C 1.405 178.357 176.870 0.136 0.000 1.061 360 L CA 1.247 56.203 54.840 0.194 0.000 0.898 360 L CB -0.192 41.998 42.059 0.218 0.000 1.270 360 L HN 0.147 nan 8.230 nan 0.000 0.500 361 L N -0.566 120.742 121.223 0.142 0.000 2.741 361 L HA 0.247 4.587 4.340 0.000 0.000 0.237 361 L C 0.030 176.967 176.870 0.112 0.000 1.178 361 L CA -0.143 54.769 54.840 0.121 0.000 0.973 361 L CB -0.655 41.490 42.059 0.143 0.000 1.255 361 L HN 0.292 nan 8.230 nan 0.000 0.498 362 N N 0.926 119.693 118.700 0.112 0.000 2.693 362 N HA -0.224 4.516 4.740 0.000 0.000 0.250 362 N C -0.203 175.362 175.510 0.092 0.000 1.033 362 N CA 0.505 53.608 53.050 0.089 0.000 0.747 362 N CB -0.884 37.636 38.487 0.055 0.000 0.964 362 N HN 0.573 nan 8.380 nan 0.000 0.540 363 E N 0.163 120.448 120.200 0.142 0.000 2.408 363 E HA 0.267 4.617 4.350 0.000 0.000 0.259 363 E C 0.738 177.425 176.600 0.145 0.000 1.110 363 E CA 0.478 57.023 56.400 0.242 0.000 0.929 363 E CB 0.708 30.616 29.700 0.347 0.000 0.971 363 E HN 0.371 nan 8.360 nan 0.000 0.438 364 T N -1.772 112.899 114.554 0.195 0.000 2.696 364 T HA 0.750 5.100 4.350 0.000 0.000 0.291 364 T C 0.286 174.964 174.700 -0.038 0.000 1.095 364 T CA -0.455 61.665 62.100 0.034 0.000 1.026 364 T CB 1.747 70.642 68.868 0.045 0.000 1.390 364 T HN 0.841 nan 8.240 nan 0.000 0.513 365 G N 0.087 108.841 108.800 -0.077 0.000 2.566 365 G HA2 0.034 3.994 3.960 0.000 0.000 0.599 365 G HA3 0.034 3.994 3.960 0.000 0.000 0.599 365 G C -0.802 174.032 174.900 -0.110 0.000 1.292 365 G CA 0.015 45.046 45.100 -0.115 0.000 0.922 365 G HN 0.748 nan 8.290 nan 0.000 0.514 366 D N 0.689 121.051 120.400 -0.063 0.000 2.395 366 D HA 0.311 4.951 4.640 0.000 0.000 0.213 366 D C 0.661 177.034 176.300 0.121 0.000 1.110 366 D CA 0.782 54.817 54.000 0.058 0.000 0.835 366 D CB 0.964 41.790 40.800 0.043 0.000 0.965 366 D HN 0.528 nan 8.370 nan 0.000 0.505 367 E N 0.604 120.804 120.200 -0.001 0.000 2.352 367 E HA 0.271 4.621 4.350 0.000 0.000 0.280 367 E C -2.577 173.994 176.600 -0.048 0.000 0.930 367 E CA -1.936 54.494 56.400 0.050 0.000 0.765 367 E CB 2.583 32.266 29.700 -0.028 0.000 1.219 367 E HN -0.208 nan 8.360 nan 0.000 0.434 368 P HA 0.047 nan 4.420 nan 0.000 0.267 368 P C -0.662 176.665 177.300 0.046 0.000 1.209 368 P CA 0.151 63.326 63.100 0.126 0.000 0.763 368 P CB 0.094 31.931 31.700 0.228 0.000 0.816 369 F N 1.784 121.778 119.950 0.073 0.000 2.602 369 F HA 0.023 4.550 4.527 0.000 0.000 0.367 369 F C 1.680 177.479 175.800 -0.001 0.000 1.126 369 F CA 0.833 58.803 58.000 -0.049 0.000 1.321 369 F CB 0.259 39.128 39.000 -0.220 0.000 1.094 369 F HN 0.309 nan 8.300 nan 0.000 0.594 370 Q N 1.755 121.628 119.800 0.123 0.000 2.205 370 Q HA 0.483 4.823 4.340 0.000 0.000 0.249 370 Q C -1.127 174.867 176.000 -0.011 0.000 0.948 370 Q CA -0.501 55.394 55.803 0.153 0.000 0.895 370 Q CB 1.773 30.579 28.738 0.113 0.000 1.249 370 Q HN 0.600 nan 8.270 nan 0.000 0.458 371 Y N -0.938 119.417 120.300 0.093 0.000 3.320 371 Y HA 0.468 5.018 4.550 0.000 0.000 0.276 371 Y C -0.310 175.616 175.900 0.043 0.000 2.015 371 Y CA -0.925 57.212 58.100 0.062 0.000 0.982 371 Y CB 0.826 39.316 38.460 0.051 0.000 1.555 371 Y HN 0.286 nan 8.280 nan 0.000 0.545 372 K N 0.000 120.552 120.400 0.253 0.000 2.780 372 K HA 0.000 4.320 4.320 0.000 0.000 0.191 372 K CA 0.000 56.365 56.287 0.131 0.000 0.838 372 K CB 0.000 32.557 32.500 0.095 0.000 1.064 372 K HN 0.000 nan 8.250 nan 0.000 0.543