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 2uua_1_D DATA FIRST_RESID 2 DATA SEQUENCE GRYIGPVCRL CRREGVKLYL KGERCYSPKC AMERRPYPPG QHGQKRARRP DATA SEQUENCE SDYAVRLREK QKLRRIYGIS ERQFRNLFEE ASKKKGVTGS VFLGLLESRL DATA SEQUENCE DNVVYRLGFA VSRRQARQLV RHGHITVNGR RVDLPSYRVR PGDEIAVAEK DATA SEQUENCE SRNLELIRQN LEAMKGRKVG PWLSLDVEGM KGKFLRLPDR EDLALPVNEQ DATA SEQUENCE LVIEFYSR 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.934 174.900 0.057 0.000 0.946 2 G CA 0.000 45.125 45.100 0.041 0.000 0.502 3 R N -1.223 119.310 120.500 0.054 0.000 3.064 3 R HA 0.284 4.624 4.340 0.000 0.000 0.280 3 R C 1.387 177.755 176.300 0.113 0.000 1.182 3 R CA 0.072 56.220 56.100 0.081 0.000 1.155 3 R CB -0.070 30.269 30.300 0.065 0.000 1.112 3 R HN 0.542 nan 8.270 nan 0.000 0.564 4 Y N 1.087 121.392 120.300 0.008 0.000 2.049 4 Y HA -0.133 4.417 4.550 0.000 0.000 0.277 4 Y C 0.445 176.348 175.900 0.004 0.000 1.143 4 Y CA 1.206 59.307 58.100 0.001 0.000 1.115 4 Y CB 0.008 38.462 38.460 -0.009 0.000 0.975 4 Y HN 0.348 nan 8.280 nan 0.000 0.487 5 I N 0.698 121.025 120.570 -0.405 0.000 7.322 5 I HA -0.065 4.105 4.170 0.000 0.000 0.126 5 I C 0.211 175.860 176.117 -0.779 0.000 1.835 5 I CA 1.247 62.278 61.300 -0.449 0.000 2.047 5 I CB -2.034 35.841 38.000 -0.207 0.000 3.627 5 I HN 0.671 nan 8.210 nan 0.000 0.172 6 G N 4.422 112.639 108.800 -0.971 0.000 2.320 6 G HA2 0.567 4.527 3.960 0.000 0.000 0.296 6 G HA3 0.567 4.527 3.960 0.000 0.000 0.296 6 G C -3.302 171.445 174.900 -0.255 0.000 1.306 6 G CA -0.785 43.900 45.100 -0.693 0.000 0.836 6 G HN 0.055 nan 8.290 nan 0.000 0.517 7 P HA 0.134 nan 4.420 nan 0.000 0.255 7 P C 1.278 178.740 177.300 0.270 0.000 1.173 7 P CA 0.340 63.511 63.100 0.118 0.000 0.780 7 P CB 0.730 32.490 31.700 0.101 0.000 0.758 8 V N 1.573 121.597 119.914 0.184 0.000 2.426 8 V HA -0.119 4.001 4.120 0.000 0.000 0.242 8 V C 1.899 178.019 176.094 0.043 0.000 1.036 8 V CA 1.109 63.513 62.300 0.172 0.000 1.044 8 V CB -1.248 30.652 31.823 0.127 0.000 0.688 8 V HN 0.397 nan 8.190 nan 0.000 0.462 9 C N 1.900 121.205 119.300 0.007 0.000 2.443 9 C HA -0.004 4.456 4.460 0.000 0.000 0.290 9 C C 2.931 177.889 174.990 -0.054 0.000 1.476 9 C CA 1.341 60.331 59.018 -0.046 0.000 1.772 9 C CB -1.804 25.902 27.740 -0.057 0.000 1.714 9 C HN 0.718 nan 8.230 nan 0.000 0.562 10 R N 0.338 120.825 120.500 -0.021 0.000 2.276 10 R HA 0.015 4.355 4.340 0.000 0.000 0.203 10 R C 1.510 177.774 176.300 -0.059 0.000 1.017 10 R CA 1.223 57.305 56.100 -0.030 0.000 1.010 10 R CB -0.345 29.959 30.300 0.008 0.000 0.900 10 R HN 0.435 nan 8.270 nan 0.000 0.469 11 L N 0.021 121.195 121.223 -0.082 0.000 2.168 11 L HA -0.007 4.333 4.340 0.000 0.000 0.203 11 L C 2.541 179.343 176.870 -0.113 0.000 1.078 11 L CA 0.383 55.150 54.840 -0.121 0.000 0.780 11 L CB -0.570 41.389 42.059 -0.166 0.000 0.939 11 L HN 0.186 nan 8.230 nan 0.000 0.451 12 C N 0.379 119.610 119.300 -0.115 0.000 2.398 12 C HA -0.173 4.287 4.460 0.000 0.000 0.276 12 C C 2.991 177.913 174.990 -0.114 0.000 1.222 12 C CA 0.802 59.740 59.018 -0.133 0.000 1.746 12 C CB -1.048 26.593 27.740 -0.165 0.000 2.039 12 C HN 0.428 nan 8.230 nan 0.000 0.470 13 R N 0.464 120.901 120.500 -0.105 0.000 2.091 13 R HA -0.146 4.194 4.340 0.000 0.000 0.238 13 R C 2.340 178.607 176.300 -0.055 0.000 1.136 13 R CA 1.652 57.697 56.100 -0.091 0.000 0.959 13 R CB -0.506 29.734 30.300 -0.099 0.000 0.856 13 R HN 0.434 nan 8.270 nan 0.000 0.437 14 R N 1.558 122.024 120.500 -0.057 0.000 2.092 14 R HA -0.085 4.255 4.340 0.000 0.000 0.231 14 R C 1.416 177.682 176.300 -0.058 0.000 1.119 14 R CA 1.453 57.525 56.100 -0.046 0.000 0.970 14 R CB -0.130 30.133 30.300 -0.062 0.000 0.864 14 R HN 0.100 nan 8.270 nan 0.000 0.440 15 E N -0.348 119.805 120.200 -0.078 0.000 2.502 15 E HA 0.122 4.472 4.350 0.000 0.000 0.194 15 E C 1.086 177.648 176.600 -0.063 0.000 1.062 15 E CA 0.697 57.048 56.400 -0.081 0.000 0.867 15 E CB -0.055 29.587 29.700 -0.097 0.000 0.888 15 E HN 0.571 nan 8.360 nan 0.000 0.510 16 G N 0.950 109.718 108.800 -0.053 0.000 2.216 16 G HA2 -0.323 3.637 3.960 0.000 0.000 0.269 16 G HA3 -0.323 3.637 3.960 0.000 0.000 0.269 16 G C 0.441 175.310 174.900 -0.052 0.000 0.981 16 G CA 0.920 45.996 45.100 -0.040 0.000 0.658 16 G HN 0.241 nan 8.290 nan 0.000 0.539 17 V N 0.376 120.250 119.914 -0.068 0.000 2.604 17 V HA 0.461 4.581 4.120 0.000 0.000 0.305 17 V C 0.586 176.612 176.094 -0.114 0.000 1.043 17 V CA -1.051 61.206 62.300 -0.071 0.000 0.888 17 V CB 1.942 33.736 31.823 -0.048 0.000 0.995 17 V HN 0.369 nan 8.190 nan 0.000 0.429 18 K N 4.486 124.797 120.400 -0.147 0.000 2.436 18 K HA 0.341 4.661 4.320 0.000 0.000 0.282 18 K C -1.098 175.303 176.600 -0.332 0.000 1.044 18 K CA -0.008 56.108 56.287 -0.285 0.000 1.028 18 K CB 0.155 32.445 32.500 -0.351 0.000 0.919 18 K HN 0.540 nan 8.250 nan 0.000 0.474 19 L N 4.675 125.676 121.223 -0.369 0.000 2.330 19 L HA 0.322 4.662 4.340 0.000 0.000 0.271 19 L C -0.768 175.834 176.870 -0.446 0.000 1.013 19 L CA -1.093 53.599 54.840 -0.247 0.000 0.816 19 L CB 1.224 43.202 42.059 -0.134 0.000 1.287 19 L HN 0.576 nan 8.230 nan 0.000 0.435 20 Y N 2.444 122.705 120.300 -0.065 0.000 2.850 20 Y HA 0.308 4.858 4.550 0.000 0.000 0.360 20 Y C 1.020 176.906 175.900 -0.024 0.000 1.174 20 Y CA -0.404 57.678 58.100 -0.030 0.000 1.373 20 Y CB 0.012 38.490 38.460 0.028 0.000 1.487 20 Y HN 0.468 nan 8.280 nan 0.000 0.553 21 L N -0.077 121.154 121.223 0.013 0.000 2.217 21 L HA -0.114 4.226 4.340 0.000 0.000 0.211 21 L C 1.701 178.607 176.870 0.059 0.000 1.107 21 L CA 1.444 56.293 54.840 0.016 0.000 0.783 21 L CB -0.054 42.008 42.059 0.004 0.000 0.919 21 L HN 0.365 nan 8.230 nan 0.000 0.442 22 K N -0.774 119.678 120.400 0.085 0.000 2.360 22 K HA 0.202 4.522 4.320 0.000 0.000 0.196 22 K C 1.388 178.107 176.600 0.199 0.000 1.049 22 K CA 0.485 56.840 56.287 0.114 0.000 1.049 22 K CB 0.948 33.499 32.500 0.084 0.000 0.881 22 K HN 0.287 nan 8.250 nan 0.000 0.542 23 G N 2.423 111.398 108.800 0.292 0.000 3.181 23 G HA2 -0.417 3.543 3.960 0.000 0.000 0.322 23 G HA3 -0.417 3.543 3.960 0.000 0.000 0.322 23 G C 0.198 175.417 174.900 0.532 0.000 1.246 23 G CA 0.733 46.112 45.100 0.465 0.000 0.989 23 G HN 0.431 nan 8.290 nan 0.000 0.607 24 E N 1.452 121.862 120.200 0.350 0.000 2.422 24 E HA 0.429 4.779 4.350 0.000 0.000 0.260 24 E C 1.341 178.103 176.600 0.271 0.000 1.108 24 E CA 1.175 57.750 56.400 0.293 0.000 0.943 24 E CB 0.336 30.105 29.700 0.116 0.000 0.961 24 E HN 1.106 nan 8.360 nan 0.000 0.443 25 R N 1.457 122.106 120.500 0.248 0.000 3.789 25 R HA -0.228 4.112 4.340 0.000 0.000 0.414 25 R C 0.648 177.028 176.300 0.132 0.000 0.593 25 R CA 1.362 57.554 56.100 0.152 0.000 1.562 25 R CB -2.109 28.247 30.300 0.094 0.000 2.091 25 R HN 0.655 nan 8.270 nan 0.000 0.382 26 C N 0.891 120.289 119.300 0.163 0.000 2.551 26 C HA 0.200 4.660 4.460 0.000 0.000 0.284 26 C C 1.066 176.008 174.990 -0.080 0.000 1.329 26 C CA 0.294 59.293 59.018 -0.032 0.000 1.683 26 C CB -1.236 26.427 27.740 -0.129 0.000 1.730 26 C HN 0.501 nan 8.230 nan 0.000 0.591 27 Y N -1.119 119.249 120.300 0.113 0.000 2.512 27 Y HA 0.173 4.723 4.550 0.000 0.000 0.268 27 Y C 1.804 177.737 175.900 0.056 0.000 1.102 27 Y CA 0.042 58.209 58.100 0.112 0.000 1.261 27 Y CB -0.334 38.185 38.460 0.100 0.000 1.250 27 Y HN 0.037 nan 8.280 nan 0.000 0.506 28 S N 2.008 117.819 115.700 0.185 0.000 2.612 28 S HA 0.028 4.498 4.470 0.000 0.000 0.253 28 S C -2.138 172.497 174.600 0.058 0.000 1.346 28 S CA -0.498 57.763 58.200 0.101 0.000 0.976 28 S CB -0.119 63.125 63.200 0.073 0.000 0.949 28 S HN -0.023 nan 8.310 nan 0.000 0.584 29 P HA 0.181 nan 4.420 nan 0.000 0.237 29 P C -0.323 176.979 177.300 0.002 0.000 1.723 29 P CA 0.196 63.306 63.100 0.018 0.000 0.882 29 P CB -0.581 31.129 31.700 0.016 0.000 1.810 30 K N -2.946 117.453 120.400 -0.002 0.000 3.253 30 K HA 0.148 4.468 4.320 0.000 0.000 0.171 30 K C 0.252 176.828 176.600 -0.039 0.000 1.035 30 K CA -0.242 56.033 56.287 -0.020 0.000 1.013 30 K CB -0.875 31.619 32.500 -0.009 0.000 0.674 30 K HN -0.055 nan 8.250 nan 0.000 0.407 31 C N 1.332 120.593 119.300 -0.064 0.000 2.511 31 C HA 0.379 4.839 4.460 0.000 0.000 0.300 31 C C 1.767 176.687 174.990 -0.117 0.000 1.393 31 C CA 1.005 59.960 59.018 -0.105 0.000 1.637 31 C CB -2.101 25.525 27.740 -0.189 0.000 1.637 31 C HN 0.812 nan 8.230 nan 0.000 0.595 32 A N -0.639 122.122 122.820 -0.098 0.000 4.320 32 A HA -0.357 3.963 4.320 0.000 0.000 0.253 32 A C 1.412 178.909 177.584 -0.145 0.000 0.699 32 A CA 1.951 53.917 52.037 -0.117 0.000 1.188 32 A CB -2.018 16.911 19.000 -0.119 0.000 1.126 32 A HN 0.584 nan 8.150 nan 0.000 0.699 33 M N -0.383 119.131 119.600 -0.143 0.000 2.629 33 M HA 0.066 4.546 4.480 0.000 0.000 0.257 33 M C 1.301 177.535 176.300 -0.111 0.000 1.071 33 M CA 2.059 57.275 55.300 -0.141 0.000 1.077 33 M CB -0.560 31.945 32.600 -0.159 0.000 1.423 33 M HN 0.562 nan 8.290 nan 0.000 0.508 34 E N 0.260 120.401 120.200 -0.099 0.000 2.065 34 E HA 0.128 4.478 4.350 0.000 0.000 0.191 34 E C 0.125 176.681 176.600 -0.072 0.000 0.960 34 E CA 0.794 57.153 56.400 -0.068 0.000 0.824 34 E CB 0.242 29.912 29.700 -0.050 0.000 0.793 34 E HN 0.425 nan 8.360 nan 0.000 0.459 35 R N 0.628 121.073 120.500 -0.091 0.000 2.215 35 R HA 0.598 4.938 4.340 0.000 0.000 0.337 35 R C -0.715 175.467 176.300 -0.196 0.000 1.010 35 R CA -0.524 55.518 56.100 -0.097 0.000 0.871 35 R CB 0.844 31.104 30.300 -0.066 0.000 1.134 35 R HN -0.047 nan 8.270 nan 0.000 0.477 36 R N 1.531 121.868 120.500 -0.271 0.000 2.979 36 R HA -0.058 4.282 4.340 0.000 0.000 0.272 36 R C -2.196 173.688 176.300 -0.693 0.000 0.981 36 R CA 0.166 55.801 56.100 -0.775 0.000 0.653 36 R CB -0.742 29.091 30.300 -0.779 0.000 1.397 36 R HN 0.619 nan 8.270 nan 0.000 0.416 37 P HA -0.075 nan 4.420 nan 0.000 0.255 37 P C -0.684 176.557 177.300 -0.099 0.000 1.427 37 P CA 0.521 63.509 63.100 -0.186 0.000 0.863 37 P CB -0.077 31.577 31.700 -0.076 0.000 1.444 38 Y N -2.341 117.943 120.300 -0.027 0.000 2.534 38 Y HA 0.779 5.329 4.550 0.000 0.000 0.329 38 Y C -2.595 173.292 175.900 -0.023 0.000 1.154 38 Y CA -4.365 53.721 58.100 -0.023 0.000 1.192 38 Y CB -0.932 37.519 38.460 -0.014 0.000 1.275 38 Y HN -0.306 nan 8.280 nan 0.000 0.491 39 P HA -0.055 nan 4.420 nan 0.000 0.266 39 P C -2.408 174.991 177.300 0.165 0.000 1.180 39 P CA -0.182 62.998 63.100 0.134 0.000 0.765 39 P CB -0.006 31.758 31.700 0.107 0.000 0.806 40 P HA 0.257 nan 4.420 nan 0.000 0.274 40 P C 0.083 177.432 177.300 0.083 0.000 1.256 40 P CA 0.382 63.520 63.100 0.063 0.000 0.795 40 P CB 0.514 32.227 31.700 0.022 0.000 1.038 41 G N 0.358 109.196 108.800 0.063 0.000 2.699 41 G HA2 -0.204 3.756 3.960 0.000 0.000 0.686 41 G HA3 -0.204 3.756 3.960 0.000 0.000 0.686 41 G C 0.582 175.477 174.900 -0.007 0.000 1.301 41 G CA 0.133 45.259 45.100 0.044 0.000 0.816 41 G HN 0.625 nan 8.290 nan 0.000 0.595 42 Q N -0.675 119.050 119.800 -0.125 0.000 2.515 42 Q HA -0.132 4.208 4.340 0.000 0.000 0.215 42 Q C 1.239 176.907 176.000 -0.554 0.000 0.983 42 Q CA 2.037 57.630 55.803 -0.349 0.000 0.905 42 Q CB -0.145 28.311 28.738 -0.470 0.000 0.961 42 Q HN 0.773 nan 8.270 nan 0.000 0.503 43 H N -2.658 116.413 119.070 0.002 0.000 3.058 43 H HA 0.183 4.739 4.556 0.000 0.000 0.266 43 H C 1.512 176.816 175.328 -0.040 0.000 1.135 43 H CA 0.460 56.494 56.048 -0.024 0.000 1.174 43 H CB 0.581 30.334 29.762 -0.015 0.000 1.581 43 H HN 0.355 nan 8.280 nan 0.000 0.553 44 G N 1.081 109.923 108.800 0.070 0.000 2.549 44 G HA2 -0.258 3.702 3.960 0.000 0.000 0.222 44 G HA3 -0.258 3.702 3.960 0.000 0.000 0.222 44 G C 1.339 176.136 174.900 -0.171 0.000 1.100 44 G CA 0.693 45.850 45.100 0.096 0.000 0.739 44 G HN 0.418 nan 8.290 nan 0.000 0.577 45 Q N -0.670 118.920 119.800 -0.350 0.000 2.350 45 Q HA 0.139 4.479 4.340 0.000 0.000 0.225 45 Q C 0.749 176.611 176.000 -0.231 0.000 0.878 45 Q CA -0.190 55.293 55.803 -0.534 0.000 0.935 45 Q CB 0.549 28.912 28.738 -0.624 0.000 1.099 45 Q HN 0.365 nan 8.270 nan 0.000 0.527 46 K N 1.520 121.856 120.400 -0.107 0.000 2.344 46 K HA 0.061 4.381 4.320 0.000 0.000 0.260 46 K C 0.261 176.834 176.600 -0.044 0.000 0.988 46 K CA -0.311 55.948 56.287 -0.046 0.000 0.909 46 K CB 0.315 32.827 32.500 0.021 0.000 0.968 46 K HN -0.174 nan 8.250 nan 0.000 0.505 47 R N 1.255 121.736 120.500 -0.031 0.000 2.473 47 R HA 0.004 4.344 4.340 0.000 0.000 0.315 47 R C -0.661 175.628 176.300 -0.018 0.000 0.972 47 R CA 0.369 56.454 56.100 -0.025 0.000 1.047 47 R CB -0.625 29.664 30.300 -0.020 0.000 0.932 47 R HN 0.649 nan 8.270 nan 0.000 0.411 48 A N 5.216 128.026 122.820 -0.015 0.000 2.507 48 A HA 0.241 4.561 4.320 0.000 0.000 0.235 48 A C -0.131 177.447 177.584 -0.010 0.000 1.070 48 A CA 0.128 52.159 52.037 -0.010 0.000 0.768 48 A CB 0.295 19.292 19.000 -0.006 0.000 1.011 48 A HN 0.796 nan 8.150 nan 0.000 0.502 49 R N 0.768 121.263 120.500 -0.009 0.000 2.589 49 R HA 0.319 4.659 4.340 0.000 0.000 0.293 49 R C -0.094 176.204 176.300 -0.004 0.000 0.963 49 R CA -1.120 54.975 56.100 -0.008 0.000 0.905 49 R CB 1.175 31.469 30.300 -0.010 0.000 1.144 49 R HN 0.701 nan 8.270 nan 0.000 0.459 50 R N 3.209 123.708 120.500 -0.002 0.000 2.638 50 R HA 0.008 4.348 4.340 0.000 0.000 0.351 50 R C -2.102 174.201 176.300 0.005 0.000 0.871 50 R CA -0.664 55.436 56.100 0.001 0.000 1.091 50 R CB -0.382 29.920 30.300 0.003 0.000 0.900 50 R HN 0.425 nan 8.270 nan 0.000 0.405 51 P HA -0.008 nan 4.420 nan 0.000 0.269 51 P C -0.549 176.764 177.300 0.020 0.000 1.215 51 P CA -0.048 63.056 63.100 0.007 0.000 0.780 51 P CB 0.578 32.273 31.700 -0.007 0.000 0.898 52 S N 0.243 115.968 115.700 0.041 0.000 2.586 52 S HA 0.146 4.616 4.470 0.000 0.000 0.274 52 S C 0.698 175.342 174.600 0.073 0.000 1.281 52 S CA -0.444 57.796 58.200 0.066 0.000 1.035 52 S CB 0.755 64.020 63.200 0.108 0.000 0.962 52 S HN 0.290 nan 8.310 nan 0.000 0.512 53 D N 0.629 121.074 120.400 0.075 0.000 2.170 53 D HA -0.183 4.457 4.640 0.000 0.000 0.193 53 D C 1.282 177.648 176.300 0.109 0.000 1.004 53 D CA 2.043 56.087 54.000 0.074 0.000 0.860 53 D CB -0.405 40.439 40.800 0.074 0.000 0.931 53 D HN 0.763 nan 8.370 nan 0.000 0.448 54 Y N 1.015 121.336 120.300 0.035 0.000 2.109 54 Y HA -0.125 4.425 4.550 0.000 0.000 0.285 54 Y C 2.273 178.218 175.900 0.075 0.000 1.131 54 Y CA 1.696 59.836 58.100 0.066 0.000 1.121 54 Y CB -0.837 37.655 38.460 0.053 0.000 0.987 54 Y HN -0.038 nan 8.280 nan 0.000 0.495 55 A N -0.015 122.794 122.820 -0.019 0.000 1.896 55 A HA -0.287 4.033 4.320 0.000 0.000 0.220 55 A C 2.396 179.873 177.584 -0.178 0.000 1.206 55 A CA 2.900 54.863 52.037 -0.123 0.000 0.647 55 A CB -1.583 17.413 19.000 -0.006 0.000 0.828 55 A HN 0.397 nan 8.150 nan 0.000 0.455 56 V N 0.198 120.054 119.914 -0.097 0.000 2.252 56 V HA -0.340 3.780 4.120 0.000 0.000 0.249 56 V C 2.724 178.735 176.094 -0.138 0.000 1.056 56 V CA 2.486 64.730 62.300 -0.093 0.000 1.022 56 V CB -0.872 30.927 31.823 -0.041 0.000 0.641 56 V HN 0.577 nan 8.190 nan 0.000 0.445 57 R N -0.502 119.925 120.500 -0.122 0.000 2.073 57 R HA -0.128 4.212 4.340 0.000 0.000 0.234 57 R C 2.370 178.459 176.300 -0.351 0.000 1.134 57 R CA 1.631 57.656 56.100 -0.125 0.000 0.952 57 R CB -0.750 29.582 30.300 0.052 0.000 0.850 57 R HN 0.452 nan 8.270 nan 0.000 0.433 58 L N 1.176 122.110 121.223 -0.482 0.000 1.956 58 L HA -0.258 4.082 4.340 0.000 0.000 0.216 58 L C 2.589 179.119 176.870 -0.567 0.000 1.073 58 L CA 1.731 56.095 54.840 -0.794 0.000 0.762 58 L CB -0.313 41.352 42.059 -0.658 0.000 0.889 58 L HN 0.205 nan 8.230 nan 0.000 0.433 59 R N -0.110 120.173 120.500 -0.362 0.000 2.119 59 R HA -0.275 4.065 4.340 0.000 0.000 0.246 59 R C 2.078 178.227 176.300 -0.251 0.000 1.146 59 R CA 2.083 58.028 56.100 -0.258 0.000 0.962 59 R CB -0.696 29.500 30.300 -0.174 0.000 0.863 59 R HN 0.506 nan 8.270 nan 0.000 0.442 60 E N 0.911 120.965 120.200 -0.243 0.000 2.077 60 E HA -0.163 4.187 4.350 0.000 0.000 0.193 60 E C 1.947 178.411 176.600 -0.226 0.000 0.989 60 E CA 1.373 57.660 56.400 -0.188 0.000 0.800 60 E CB -0.060 29.556 29.700 -0.139 0.000 0.746 60 E HN 0.032 nan 8.360 nan 0.000 0.452 61 K N 0.053 120.228 120.400 -0.375 0.000 2.001 61 K HA -0.177 4.143 4.320 0.000 0.000 0.208 61 K C 2.013 178.379 176.600 -0.390 0.000 1.048 61 K CA 1.374 57.427 56.287 -0.390 0.000 0.932 61 K CB -0.205 31.834 32.500 -0.768 0.000 0.715 61 K HN 0.151 nan 8.250 nan 0.000 0.437 62 Q N 1.319 120.858 119.800 -0.435 0.000 2.047 62 Q HA -0.236 4.104 4.340 0.000 0.000 0.211 62 Q C 2.170 177.997 176.000 -0.289 0.000 1.005 62 Q CA 1.699 57.284 55.803 -0.363 0.000 0.866 62 Q CB -0.452 28.106 28.738 -0.301 0.000 0.938 62 Q HN 0.366 nan 8.270 nan 0.000 0.414 63 K N 0.264 120.534 120.400 -0.218 0.000 1.988 63 K HA -0.197 4.123 4.320 0.000 0.000 0.221 63 K C 2.120 178.655 176.600 -0.109 0.000 1.053 63 K CA 1.425 57.625 56.287 -0.145 0.000 0.959 63 K CB -0.452 31.983 32.500 -0.107 0.000 0.728 63 K HN 0.173 nan 8.250 nan 0.000 0.447 64 L N 1.713 122.888 121.223 -0.079 0.000 1.991 64 L HA -0.288 4.052 4.340 0.000 0.000 0.221 64 L C 2.593 179.444 176.870 -0.030 0.000 1.079 64 L CA 2.475 57.322 54.840 0.013 0.000 0.778 64 L CB -1.085 41.028 42.059 0.089 0.000 0.893 64 L HN 0.393 nan 8.230 nan 0.000 0.437 65 R N -0.291 119.987 120.500 -0.371 0.000 2.081 65 R HA -0.172 4.168 4.340 0.000 0.000 0.235 65 R C 2.343 178.500 176.300 -0.239 0.000 1.131 65 R CA 1.543 57.260 56.100 -0.639 0.000 0.960 65 R CB -0.351 28.973 30.300 -1.628 0.000 0.856 65 R HN 0.332 nan 8.270 nan 0.000 0.436 66 R N 0.232 120.597 120.500 -0.226 0.000 2.193 66 R HA -0.055 4.285 4.340 0.000 0.000 0.229 66 R C 2.191 178.464 176.300 -0.046 0.000 1.110 66 R CA 1.467 57.479 56.100 -0.147 0.000 0.988 66 R CB -0.260 29.929 30.300 -0.185 0.000 0.871 66 R HN 0.362 nan 8.270 nan 0.000 0.458 67 I N -0.580 120.009 120.570 0.031 0.000 2.142 67 I HA -0.286 3.884 4.170 0.000 0.000 0.240 67 I C 1.254 177.391 176.117 0.034 0.000 1.078 67 I CA 1.359 62.691 61.300 0.054 0.000 1.343 67 I CB -0.148 37.928 38.000 0.127 0.000 1.046 67 I HN 0.146 nan 8.210 nan 0.000 0.405 68 Y N 1.172 121.443 120.300 -0.048 0.000 2.578 68 Y HA 0.171 4.721 4.550 0.000 0.000 0.297 68 Y C 1.716 177.607 175.900 -0.014 0.000 1.176 68 Y CA 0.149 58.233 58.100 -0.027 0.000 1.315 68 Y CB -1.072 37.405 38.460 0.028 0.000 1.031 68 Y HN 0.290 nan 8.280 nan 0.000 0.524 69 G N 1.111 109.978 108.800 0.110 0.000 2.395 69 G HA2 -0.300 3.660 3.960 0.000 0.000 0.300 69 G HA3 -0.300 3.660 3.960 0.000 0.000 0.300 69 G C -0.234 174.727 174.900 0.101 0.000 0.998 69 G CA 0.116 45.260 45.100 0.073 0.000 1.046 69 G HN 0.185 nan 8.290 nan 0.000 0.513 70 I N 0.516 121.153 120.570 0.111 0.000 2.676 70 I HA 0.559 4.729 4.170 0.000 0.000 0.309 70 I C 1.148 177.325 176.117 0.100 0.000 0.990 70 I CA -0.932 60.452 61.300 0.141 0.000 1.168 70 I CB 1.748 39.890 38.000 0.235 0.000 1.343 70 I HN 0.412 nan 8.210 nan 0.000 0.482 71 S N 2.514 118.287 115.700 0.123 0.000 2.592 71 S HA 0.168 4.638 4.470 0.000 0.000 0.271 71 S C 0.966 175.654 174.600 0.146 0.000 1.326 71 S CA -0.330 57.933 58.200 0.105 0.000 1.024 71 S CB 1.036 64.297 63.200 0.102 0.000 0.921 71 S HN 0.603 nan 8.310 nan 0.000 0.527 72 E N 1.758 122.024 120.200 0.111 0.000 2.085 72 E HA -0.220 4.130 4.350 0.000 0.000 0.194 72 E C 2.035 178.768 176.600 0.222 0.000 0.994 72 E CA 1.676 58.180 56.400 0.173 0.000 0.801 72 E CB -0.284 29.490 29.700 0.124 0.000 0.743 72 E HN 0.778 nan 8.360 nan 0.000 0.453 73 R N 0.267 120.854 120.500 0.144 0.000 2.082 73 R HA -0.149 4.191 4.340 0.000 0.000 0.234 73 R C 2.491 178.867 176.300 0.127 0.000 1.136 73 R CA 2.334 58.500 56.100 0.109 0.000 0.935 73 R CB -0.475 29.872 30.300 0.078 0.000 0.842 73 R HN 0.293 nan 8.270 nan 0.000 0.430 74 Q N -0.972 118.915 119.800 0.146 0.000 2.096 74 Q HA -0.212 4.128 4.340 0.000 0.000 0.204 74 Q C 2.036 178.162 176.000 0.210 0.000 0.982 74 Q CA 1.816 57.709 55.803 0.149 0.000 0.850 74 Q CB -0.303 28.523 28.738 0.148 0.000 0.901 74 Q HN 0.322 nan 8.270 nan 0.000 0.422 75 F N 1.606 121.630 119.950 0.123 0.000 2.043 75 F HA -0.293 4.234 4.527 0.000 0.000 0.297 75 F C 2.565 178.492 175.800 0.212 0.000 1.121 75 F CA 2.024 60.149 58.000 0.208 0.000 1.199 75 F CB -0.251 38.870 39.000 0.200 0.000 0.968 75 F HN -0.080 nan 8.300 nan 0.000 0.478 76 R N 1.123 121.749 120.500 0.210 0.000 2.103 76 R HA -0.197 4.143 4.340 0.000 0.000 0.242 76 R C 1.986 178.231 176.300 -0.092 0.000 1.142 76 R CA 2.069 58.128 56.100 -0.069 0.000 0.960 76 R CB -1.095 29.141 30.300 -0.108 0.000 0.858 76 R HN 0.316 nan 8.270 nan 0.000 0.439 77 N N 0.173 118.860 118.700 -0.021 0.000 2.166 77 N HA -0.143 4.597 4.740 0.000 0.000 0.186 77 N C 1.725 177.202 175.510 -0.056 0.000 1.019 77 N CA 1.386 54.415 53.050 -0.036 0.000 0.856 77 N CB -0.170 38.315 38.487 -0.003 0.000 0.993 77 N HN 0.268 nan 8.380 nan 0.000 0.426 78 L N -0.356 120.858 121.223 -0.016 0.000 2.027 78 L HA -0.140 4.200 4.340 0.000 0.000 0.206 78 L C 2.224 179.002 176.870 -0.153 0.000 1.074 78 L CA 0.891 55.744 54.840 0.021 0.000 0.745 78 L CB -0.385 41.800 42.059 0.209 0.000 0.898 78 L HN 0.053 nan 8.230 nan 0.000 0.433 79 F N 1.020 120.592 119.950 -0.630 0.000 2.095 79 F HA -0.268 4.259 4.527 0.000 0.000 0.298 79 F C 2.546 178.036 175.800 -0.517 0.000 1.104 79 F CA 1.718 59.044 58.000 -1.124 0.000 1.232 79 F CB -0.137 38.181 39.000 -1.138 0.000 0.987 79 F HN 0.046 nan 8.300 nan 0.000 0.475 80 E N 0.494 120.482 120.200 -0.353 0.000 2.058 80 E HA -0.290 4.060 4.350 0.000 0.000 0.194 80 E C 2.178 178.588 176.600 -0.317 0.000 0.997 80 E CA 1.570 57.786 56.400 -0.307 0.000 0.801 80 E CB -0.751 28.864 29.700 -0.141 0.000 0.746 80 E HN 0.676 nan 8.360 nan 0.000 0.450 81 E N 0.553 120.612 120.200 -0.235 0.000 2.085 81 E HA -0.200 4.150 4.350 0.000 0.000 0.194 81 E C 1.972 178.449 176.600 -0.206 0.000 0.994 81 E CA 1.199 57.497 56.400 -0.170 0.000 0.801 81 E CB -0.035 29.604 29.700 -0.103 0.000 0.743 81 E HN 0.196 nan 8.360 nan 0.000 0.453 82 A N 0.438 123.083 122.820 -0.292 0.000 1.902 82 A HA -0.177 4.143 4.320 0.000 0.000 0.217 82 A C 2.363 179.745 177.584 -0.337 0.000 1.181 82 A CA 1.829 53.700 52.037 -0.276 0.000 0.623 82 A CB -0.586 18.242 19.000 -0.288 0.000 0.818 82 A HN 0.310 nan 8.150 nan 0.000 0.443 83 S N 0.433 115.818 115.700 -0.525 0.000 2.351 83 S HA -0.210 4.260 4.470 0.000 0.000 0.220 83 S C 1.914 176.383 174.600 -0.219 0.000 1.035 83 S CA 1.735 59.694 58.200 -0.401 0.000 1.031 83 S CB -0.397 62.538 63.200 -0.441 0.000 0.928 83 S HN 0.682 nan 8.310 nan 0.000 0.433 84 K N 1.374 121.659 120.400 -0.193 0.000 2.113 84 K HA -0.084 4.236 4.320 0.000 0.000 0.208 84 K C 1.039 177.580 176.600 -0.099 0.000 1.047 84 K CA 0.835 57.049 56.287 -0.123 0.000 0.928 84 K CB -0.175 32.259 32.500 -0.109 0.000 0.716 84 K HN 0.241 nan 8.250 nan 0.000 0.446 85 K N 1.958 122.293 120.400 -0.108 0.000 2.336 85 K HA 0.014 4.334 4.320 0.000 0.000 0.262 85 K C -0.219 176.342 176.600 -0.065 0.000 0.992 85 K CA 0.134 56.374 56.287 -0.077 0.000 0.927 85 K CB 0.554 33.010 32.500 -0.074 0.000 0.956 85 K HN -0.050 nan 8.250 nan 0.000 0.495 86 K N 1.243 121.617 120.400 -0.044 0.000 2.258 86 K HA 0.261 4.581 4.320 0.000 0.000 0.264 86 K C 0.163 176.745 176.600 -0.030 0.000 1.007 86 K CA 0.228 56.495 56.287 -0.034 0.000 0.941 86 K CB 0.769 33.255 32.500 -0.023 0.000 0.966 86 K HN 0.878 nan 8.250 nan 0.000 0.480 87 G N -0.193 108.592 108.800 -0.024 0.000 2.707 87 G HA2 -0.215 3.745 3.960 0.000 0.000 0.686 87 G HA3 -0.215 3.745 3.960 0.000 0.000 0.686 87 G C -0.580 174.309 174.900 -0.019 0.000 1.315 87 G CA -0.981 44.108 45.100 -0.017 0.000 0.832 87 G HN 0.369 nan 8.290 nan 0.000 0.573 88 V N 2.011 121.921 119.914 -0.007 0.000 2.452 88 V HA 0.082 4.202 4.120 0.000 0.000 0.286 88 V C 2.171 178.267 176.094 0.003 0.000 0.995 88 V CA 1.362 63.663 62.300 0.001 0.000 1.116 88 V CB 0.133 31.964 31.823 0.013 0.000 0.954 88 V HN 1.031 nan 8.190 nan 0.000 0.473 89 T N 4.854 119.398 114.554 -0.015 0.000 2.653 89 T HA -0.215 4.135 4.350 0.000 0.000 0.268 89 T C 1.998 176.744 174.700 0.075 0.000 1.035 89 T CA 1.853 63.927 62.100 -0.043 0.000 1.154 89 T CB -0.413 68.382 68.868 -0.121 0.000 0.862 89 T HN 0.906 nan 8.240 nan 0.000 0.441 90 G N 1.745 110.613 108.800 0.114 0.000 2.628 90 G HA2 -0.303 3.657 3.960 0.000 0.000 0.217 90 G HA3 -0.303 3.657 3.960 0.000 0.000 0.217 90 G C 1.942 176.919 174.900 0.128 0.000 1.240 90 G CA 2.078 47.278 45.100 0.166 0.000 0.792 90 G HN 0.654 nan 8.290 nan 0.000 0.593 91 S N 0.373 116.110 115.700 0.062 0.000 2.351 91 S HA -0.173 4.297 4.470 0.000 0.000 0.220 91 S C 2.332 176.942 174.600 0.017 0.000 1.035 91 S CA 2.102 60.315 58.200 0.021 0.000 1.031 91 S CB -0.969 62.232 63.200 0.002 0.000 0.928 91 S HN 0.210 nan 8.310 nan 0.000 0.433 92 V N 2.009 121.939 119.914 0.027 0.000 2.278 92 V HA -0.236 3.884 4.120 0.000 0.000 0.251 92 V C 2.145 178.280 176.094 0.069 0.000 1.062 92 V CA 2.484 64.799 62.300 0.025 0.000 1.038 92 V CB -1.271 30.556 31.823 0.006 0.000 0.646 92 V HN 0.589 nan 8.190 nan 0.000 0.447 93 F N -0.054 119.844 119.950 -0.087 0.000 2.091 93 F HA -0.271 4.256 4.527 0.000 0.000 0.299 93 F C 2.266 178.012 175.800 -0.090 0.000 1.103 93 F CA 1.759 59.700 58.000 -0.099 0.000 1.228 93 F CB -0.070 38.901 39.000 -0.049 0.000 0.984 93 F HN 0.058 nan 8.300 nan 0.000 0.477 94 L N 0.188 121.297 121.223 -0.191 0.000 2.042 94 L HA -0.217 4.123 4.340 0.000 0.000 0.210 94 L C 2.836 179.597 176.870 -0.182 0.000 1.076 94 L CA 1.398 56.070 54.840 -0.280 0.000 0.749 94 L CB -1.426 40.549 42.059 -0.140 0.000 0.893 94 L HN 0.357 nan 8.230 nan 0.000 0.432 95 G N -0.134 108.605 108.800 -0.101 0.000 2.440 95 G HA2 -0.258 3.702 3.960 0.000 0.000 0.218 95 G HA3 -0.258 3.702 3.960 0.000 0.000 0.218 95 G C 1.469 176.356 174.900 -0.021 0.000 1.154 95 G CA 0.651 45.715 45.100 -0.060 0.000 0.767 95 G HN 0.137 nan 8.290 nan 0.000 0.552 96 L N 0.334 121.534 121.223 -0.038 0.000 2.017 96 L HA 0.038 4.378 4.340 0.000 0.000 0.208 96 L C 2.926 179.763 176.870 -0.054 0.000 1.073 96 L CA 1.013 55.838 54.840 -0.025 0.000 0.745 96 L CB -0.850 41.220 42.059 0.018 0.000 0.894 96 L HN 0.168 nan 8.230 nan 0.000 0.432 97 L N -0.890 120.216 121.223 -0.195 0.000 2.012 97 L HA -0.238 4.102 4.340 0.000 0.000 0.210 97 L C 2.447 179.393 176.870 0.127 0.000 1.073 97 L CA 1.213 55.904 54.840 -0.249 0.000 0.748 97 L CB -0.403 41.150 42.059 -0.843 0.000 0.891 97 L HN 0.262 nan 8.230 nan 0.000 0.431 98 E N -0.416 119.878 120.200 0.158 0.000 2.472 98 E HA -0.111 4.239 4.350 0.000 0.000 0.200 98 E C 1.889 178.636 176.600 0.246 0.000 1.046 98 E CA 0.596 57.157 56.400 0.269 0.000 0.871 98 E CB 0.066 29.829 29.700 0.105 0.000 0.806 98 E HN 0.241 nan 8.360 nan 0.000 0.533 99 S N -0.408 115.362 115.700 0.118 0.000 2.517 99 S HA 0.179 4.649 4.470 0.000 0.000 0.214 99 S C 0.429 175.019 174.600 -0.016 0.000 0.991 99 S CA -0.295 57.883 58.200 -0.038 0.000 0.906 99 S CB 0.145 63.277 63.200 -0.114 0.000 0.789 99 S HN 0.150 nan 8.310 nan 0.000 0.513 100 R N 1.598 122.149 120.500 0.086 0.000 2.502 100 R HA 0.046 4.386 4.340 0.000 0.000 0.292 100 R C 1.241 177.624 176.300 0.139 0.000 0.998 100 R CA -0.289 55.878 56.100 0.110 0.000 1.056 100 R CB 0.213 30.608 30.300 0.158 0.000 0.939 100 R HN 0.140 nan 8.270 nan 0.000 0.411 101 L N 4.556 125.874 121.223 0.158 0.000 1.971 101 L HA -0.285 4.055 4.340 0.000 0.000 0.215 101 L C 1.916 178.885 176.870 0.164 0.000 1.072 101 L CA 2.437 57.381 54.840 0.174 0.000 0.758 101 L CB -0.699 41.480 42.059 0.200 0.000 0.889 101 L HN 0.817 nan 8.230 nan 0.000 0.433 102 D N -0.986 119.502 120.400 0.146 0.000 2.220 102 D HA -0.319 4.321 4.640 0.000 0.000 0.198 102 D C 1.778 178.175 176.300 0.161 0.000 1.001 102 D CA 2.006 56.086 54.000 0.134 0.000 0.875 102 D CB -0.905 39.958 40.800 0.106 0.000 0.921 102 D HN 0.655 nan 8.370 nan 0.000 0.454 103 N N 0.262 119.065 118.700 0.171 0.000 2.092 103 N HA -0.138 4.602 4.740 0.000 0.000 0.189 103 N C 1.909 177.583 175.510 0.273 0.000 1.040 103 N CA 2.082 55.242 53.050 0.183 0.000 0.845 103 N CB -0.253 38.357 38.487 0.206 0.000 1.017 103 N HN 0.053 nan 8.380 nan 0.000 0.426 104 V N 0.361 120.438 119.914 0.272 0.000 2.278 104 V HA -0.274 3.846 4.120 0.000 0.000 0.251 104 V C 2.396 178.652 176.094 0.270 0.000 1.062 104 V CA 1.774 64.257 62.300 0.304 0.000 1.038 104 V CB -0.792 31.199 31.823 0.280 0.000 0.646 104 V HN 0.250 nan 8.190 nan 0.000 0.447 105 V N -0.858 119.225 119.914 0.280 0.000 2.317 105 V HA -0.362 3.758 4.120 0.000 0.000 0.251 105 V C 2.161 178.412 176.094 0.262 0.000 1.065 105 V CA 2.866 65.371 62.300 0.341 0.000 1.049 105 V CB -0.784 31.209 31.823 0.283 0.000 0.651 105 V HN 0.735 nan 8.190 nan 0.000 0.450 106 Y N 0.857 121.222 120.300 0.108 0.000 2.133 106 Y HA -0.170 4.380 4.550 0.000 0.000 0.287 106 Y C 2.740 178.637 175.900 -0.004 0.000 1.134 106 Y CA 1.592 59.721 58.100 0.049 0.000 1.133 106 Y CB -0.255 38.230 38.460 0.041 0.000 0.987 106 Y HN -0.007 nan 8.280 nan 0.000 0.502 107 R N 0.628 121.210 120.500 0.135 0.000 2.139 107 R HA -0.151 4.189 4.340 0.000 0.000 0.243 107 R C 1.995 178.160 176.300 -0.224 0.000 1.145 107 R CA 1.441 57.533 56.100 -0.013 0.000 0.976 107 R CB -0.989 29.429 30.300 0.196 0.000 0.866 107 R HN 0.462 nan 8.270 nan 0.000 0.449 108 L N -0.324 120.756 121.223 -0.238 0.000 2.612 108 L HA 0.102 4.442 4.340 0.000 0.000 0.230 108 L C 1.288 177.743 176.870 -0.690 0.000 1.140 108 L CA 0.490 55.032 54.840 -0.496 0.000 0.896 108 L CB -0.085 41.601 42.059 -0.622 0.000 1.065 108 L HN 0.382 nan 8.230 nan 0.000 0.447 109 G N -0.336 108.172 108.800 -0.487 0.000 2.220 109 G HA2 -0.386 3.574 3.960 0.000 0.000 0.269 109 G HA3 -0.386 3.574 3.960 0.000 0.000 0.269 109 G C 0.692 175.431 174.900 -0.268 0.000 0.977 109 G CA 0.569 45.423 45.100 -0.409 0.000 0.634 109 G HN 0.289 nan 8.290 nan 0.000 0.539 110 F N 1.261 121.174 119.950 -0.061 0.000 2.271 110 F HA 0.281 4.808 4.527 0.000 0.000 0.302 110 F C 1.846 177.639 175.800 -0.012 0.000 1.063 110 F CA 1.259 59.244 58.000 -0.026 0.000 1.362 110 F CB -0.341 38.661 39.000 0.004 0.000 1.060 110 F HN 0.684 nan 8.300 nan 0.000 0.521 111 A N -1.215 121.678 122.820 0.123 0.000 2.515 111 A HA 0.563 4.883 4.320 0.000 0.000 0.298 111 A C 0.502 178.118 177.584 0.053 0.000 1.059 111 A CA -0.076 52.028 52.037 0.112 0.000 0.698 111 A CB 0.962 20.067 19.000 0.174 0.000 1.289 111 A HN -0.078 nan 8.150 nan 0.000 0.404 112 V N 1.557 121.516 119.914 0.075 0.000 2.270 112 V HA 0.023 4.143 4.120 0.000 0.000 0.245 112 V C 1.124 177.395 176.094 0.295 0.000 1.043 112 V CA 2.968 65.316 62.300 0.079 0.000 1.014 112 V CB -0.252 31.618 31.823 0.077 0.000 0.645 112 V HN 1.462 nan 8.190 nan 0.000 0.447 113 S N -1.338 114.573 115.700 0.351 0.000 2.766 113 S HA 0.472 4.942 4.470 0.000 0.000 0.307 113 S C 0.800 175.577 174.600 0.296 0.000 1.121 113 S CA -0.608 57.822 58.200 0.383 0.000 0.980 113 S CB 1.569 64.879 63.200 0.183 0.000 1.159 113 S HN 0.403 nan 8.310 nan 0.000 0.546 114 R N 0.174 120.607 120.500 -0.113 0.000 2.062 114 R HA 0.122 4.462 4.340 0.000 0.000 0.226 114 R C 2.544 178.845 176.300 0.001 0.000 1.125 114 R CA 0.844 56.842 56.100 -0.170 0.000 0.966 114 R CB -0.319 29.765 30.300 -0.361 0.000 0.861 114 R HN 0.613 nan 8.270 nan 0.000 0.433 115 R N 0.873 121.377 120.500 0.006 0.000 2.117 115 R HA -0.232 4.108 4.340 0.000 0.000 0.243 115 R C 2.278 178.603 176.300 0.043 0.000 1.143 115 R CA 1.554 57.672 56.100 0.030 0.000 0.968 115 R CB -0.412 29.909 30.300 0.035 0.000 0.863 115 R HN 0.431 nan 8.270 nan 0.000 0.444 116 Q N 0.471 120.316 119.800 0.074 0.000 2.046 116 Q HA -0.080 4.260 4.340 0.000 0.000 0.200 116 Q C 2.066 178.123 176.000 0.094 0.000 0.975 116 Q CA 1.441 57.294 55.803 0.083 0.000 0.836 116 Q CB -0.050 28.753 28.738 0.109 0.000 0.896 116 Q HN 0.363 nan 8.270 nan 0.000 0.428 117 A N 1.161 124.063 122.820 0.137 0.000 2.019 117 A HA -0.208 4.112 4.320 0.000 0.000 0.219 117 A C 2.053 179.695 177.584 0.097 0.000 1.164 117 A CA 1.359 53.489 52.037 0.155 0.000 0.644 117 A CB -0.571 18.567 19.000 0.230 0.000 0.805 117 A HN 0.382 nan 8.150 nan 0.000 0.449 118 R N -0.452 120.083 120.500 0.059 0.000 2.064 118 R HA -0.207 4.133 4.340 0.000 0.000 0.228 118 R C 2.456 178.732 176.300 -0.040 0.000 1.144 118 R CA 1.877 57.991 56.100 0.023 0.000 0.932 118 R CB -0.479 29.831 30.300 0.016 0.000 0.833 118 R HN 0.659 nan 8.270 nan 0.000 0.429 119 Q N 0.509 120.255 119.800 -0.090 0.000 2.268 119 Q HA -0.182 4.158 4.340 0.000 0.000 0.210 119 Q C 2.004 177.867 176.000 -0.228 0.000 0.988 119 Q CA 1.678 57.314 55.803 -0.278 0.000 0.883 119 Q CB -0.160 28.446 28.738 -0.220 0.000 0.911 119 Q HN 0.489 nan 8.270 nan 0.000 0.430 120 L N -0.583 120.639 121.223 -0.002 0.000 2.275 120 L HA -0.119 4.221 4.340 0.000 0.000 0.215 120 L C 2.089 178.986 176.870 0.045 0.000 1.119 120 L CA 0.410 55.330 54.840 0.134 0.000 0.790 120 L CB -0.061 42.093 42.059 0.159 0.000 0.919 120 L HN 0.184 nan 8.230 nan 0.000 0.443 121 V N -1.162 118.747 119.914 -0.009 0.000 2.426 121 V HA -0.078 4.042 4.120 0.000 0.000 0.242 121 V C 2.546 178.606 176.094 -0.057 0.000 1.036 121 V CA 0.902 63.188 62.300 -0.023 0.000 1.044 121 V CB -0.433 31.395 31.823 0.008 0.000 0.688 121 V HN 0.324 nan 8.190 nan 0.000 0.462 122 R N 0.074 120.525 120.500 -0.083 0.000 2.117 122 R HA -0.138 4.202 4.340 0.000 0.000 0.243 122 R C 1.680 177.995 176.300 0.026 0.000 1.143 122 R CA 1.260 57.324 56.100 -0.059 0.000 0.968 122 R CB -0.582 29.640 30.300 -0.130 0.000 0.863 122 R HN 0.568 nan 8.270 nan 0.000 0.444 123 H N -0.800 118.166 119.070 -0.172 0.000 2.610 123 H HA 0.197 4.753 4.556 0.000 0.000 0.302 123 H C 1.279 176.247 175.328 -0.601 0.000 1.063 123 H CA 0.214 56.044 56.048 -0.363 0.000 1.159 123 H CB -0.247 29.285 29.762 -0.384 0.000 1.427 123 H HN 0.424 nan 8.280 nan 0.000 0.553 124 G N 0.799 109.468 108.800 -0.217 0.000 2.205 124 G HA2 -0.408 3.552 3.960 0.000 0.000 0.269 124 G HA3 -0.408 3.552 3.960 0.000 0.000 0.269 124 G C 1.016 175.828 174.900 -0.147 0.000 0.977 124 G CA 0.831 45.825 45.100 -0.176 0.000 0.652 124 G HN 0.520 nan 8.290 nan 0.000 0.539 125 H N -0.176 118.902 119.070 0.014 0.000 2.568 125 H HA 0.122 4.678 4.556 0.000 0.000 0.281 125 H C 1.467 176.748 175.328 -0.078 0.000 1.028 125 H CA 1.143 57.178 56.048 -0.022 0.000 1.199 125 H CB 0.063 29.826 29.762 0.001 0.000 1.352 125 H HN 0.408 nan 8.280 nan 0.000 0.605 126 I N -0.035 120.530 120.570 -0.008 0.000 2.797 126 I HA 0.306 4.476 4.170 0.000 0.000 0.307 126 I C 0.610 176.663 176.117 -0.107 0.000 1.033 126 I CA -0.554 60.696 61.300 -0.083 0.000 1.071 126 I CB 2.181 40.142 38.000 -0.066 0.000 1.255 126 I HN -0.176 nan 8.210 nan 0.000 0.445 127 T N 3.307 117.781 114.554 -0.134 0.000 2.971 127 T HA 0.578 4.928 4.350 0.000 0.000 0.304 127 T C -1.350 173.276 174.700 -0.122 0.000 1.038 127 T CA -0.310 61.714 62.100 -0.126 0.000 1.007 127 T CB 1.317 70.126 68.868 -0.098 0.000 1.055 127 T HN 0.257 nan 8.240 nan 0.000 0.451 128 V N 6.691 126.513 119.914 -0.154 0.000 2.370 128 V HA 0.429 4.549 4.120 0.000 0.000 0.283 128 V C 0.404 176.456 176.094 -0.069 0.000 1.023 128 V CA -0.796 61.427 62.300 -0.128 0.000 0.857 128 V CB 1.171 32.830 31.823 -0.274 0.000 0.985 128 V HN 1.081 nan 8.190 nan 0.000 0.443 129 N N 4.195 122.885 118.700 -0.018 0.000 2.725 129 N HA -0.242 4.498 4.740 0.000 0.000 0.249 129 N C 1.201 176.703 175.510 -0.014 0.000 1.103 129 N CA 1.267 54.318 53.050 0.002 0.000 0.707 129 N CB -1.114 37.385 38.487 0.019 0.000 1.043 129 N HN 1.485 nan 8.380 nan 0.000 0.553 130 G N -1.167 107.615 108.800 -0.030 0.000 2.234 130 G HA2 -0.381 3.579 3.960 0.000 0.000 0.260 130 G HA3 -0.381 3.579 3.960 0.000 0.000 0.260 130 G C 0.193 175.069 174.900 -0.040 0.000 0.987 130 G CA 0.769 45.849 45.100 -0.032 0.000 0.625 130 G HN 0.523 nan 8.290 nan 0.000 0.532 131 R N 0.375 120.844 120.500 -0.051 0.000 2.312 131 R HA 0.624 4.964 4.340 0.000 0.000 0.311 131 R C 0.729 176.977 176.300 -0.085 0.000 1.004 131 R CA -0.659 55.408 56.100 -0.055 0.000 0.902 131 R CB 0.875 31.147 30.300 -0.046 0.000 1.073 131 R HN 0.402 nan 8.270 nan 0.000 0.457 132 R N 1.719 122.176 120.500 -0.071 0.000 2.623 132 R HA 0.193 4.533 4.340 0.000 0.000 0.271 132 R C -1.011 175.224 176.300 -0.109 0.000 1.043 132 R CA 0.167 56.217 56.100 -0.083 0.000 1.083 132 R CB 0.521 30.786 30.300 -0.059 0.000 0.974 132 R HN 0.356 nan 8.270 nan 0.000 0.436 133 V N 4.580 124.412 119.914 -0.137 0.000 2.610 133 V HA 0.116 4.236 4.120 0.000 0.000 0.298 133 V C -0.971 175.060 176.094 -0.104 0.000 1.067 133 V CA -0.689 61.511 62.300 -0.167 0.000 0.894 133 V CB 1.799 33.386 31.823 -0.393 0.000 1.015 133 V HN 1.012 nan 8.190 nan 0.000 0.432 134 D N 3.844 124.215 120.400 -0.049 0.000 2.643 134 D HA 0.226 4.866 4.640 0.000 0.000 0.244 134 D C -0.149 176.160 176.300 0.015 0.000 1.257 134 D CA -0.115 53.872 54.000 -0.023 0.000 0.831 134 D CB 0.205 40.994 40.800 -0.018 0.000 1.043 134 D HN 0.409 nan 8.370 nan 0.000 0.488 135 L N 0.404 121.654 121.223 0.045 0.000 2.301 135 L HA 0.381 4.721 4.340 0.000 0.000 0.278 135 L C -1.664 175.278 176.870 0.120 0.000 1.022 135 L CA -1.989 52.907 54.840 0.094 0.000 0.854 135 L CB 1.883 44.031 42.059 0.149 0.000 1.226 135 L HN -0.292 nan 8.230 nan 0.000 0.429 136 P HA -0.234 nan 4.420 nan 0.000 0.218 136 P C 1.417 178.792 177.300 0.124 0.000 1.154 136 P CA 1.476 64.633 63.100 0.096 0.000 0.872 136 P CB 0.214 31.959 31.700 0.075 0.000 0.790 137 S N -3.325 112.444 115.700 0.116 0.000 2.603 137 S HA -0.084 4.386 4.470 0.000 0.000 0.220 137 S C 0.608 175.264 174.600 0.092 0.000 0.967 137 S CA -0.449 57.810 58.200 0.099 0.000 0.920 137 S CB -1.484 61.762 63.200 0.076 0.000 0.773 137 S HN 0.124 nan 8.310 nan 0.000 0.529 138 Y N 3.540 123.852 120.300 0.019 0.000 2.811 138 Y HA 0.063 4.613 4.550 0.000 0.000 0.334 138 Y C 0.658 176.549 175.900 -0.014 0.000 1.247 138 Y CA -0.302 57.800 58.100 0.003 0.000 1.526 138 Y CB 0.416 38.878 38.460 0.002 0.000 1.284 138 Y HN 0.178 nan 8.280 nan 0.000 0.586 139 R N 6.300 126.448 120.500 -0.587 0.000 2.205 139 R HA 0.401 4.741 4.340 0.000 0.000 0.342 139 R C -1.488 174.600 176.300 -0.354 0.000 1.058 139 R CA -0.586 55.297 56.100 -0.363 0.000 0.904 139 R CB 0.186 30.309 30.300 -0.294 0.000 1.089 139 R HN 0.623 nan 8.270 nan 0.000 0.471 140 V N 5.800 125.626 119.914 -0.146 0.000 2.572 140 V HA 0.139 4.259 4.120 0.000 0.000 0.291 140 V C 0.550 176.396 176.094 -0.414 0.000 1.039 140 V CA 0.141 62.341 62.300 -0.167 0.000 1.055 140 V CB 0.773 32.397 31.823 -0.331 0.000 0.969 140 V HN 0.777 nan 8.190 nan 0.000 0.482 141 R N 4.765 125.187 120.500 -0.130 0.000 2.828 141 R HA 0.512 4.852 4.340 0.000 0.000 0.264 141 R C -2.776 173.709 176.300 0.309 0.000 1.022 141 R CA -2.055 54.060 56.100 0.026 0.000 1.021 141 R CB 0.753 31.088 30.300 0.058 0.000 1.163 141 R HN 0.397 nan 8.270 nan 0.000 0.494 142 P HA 0.078 nan 4.420 nan 0.000 0.267 142 P C 0.318 177.768 177.300 0.250 0.000 1.209 142 P CA 0.815 64.177 63.100 0.436 0.000 0.763 142 P CB 0.893 32.754 31.700 0.267 0.000 0.816 143 G N 2.923 111.861 108.800 0.229 0.000 2.491 143 G HA2 -0.174 3.786 3.960 0.000 0.000 0.203 143 G HA3 -0.174 3.786 3.960 0.000 0.000 0.203 143 G C -0.263 174.730 174.900 0.155 0.000 1.052 143 G CA -0.511 44.680 45.100 0.151 0.000 0.675 143 G HN 0.491 nan 8.290 nan 0.000 0.504 144 D N 1.900 122.411 120.400 0.186 0.000 2.533 144 D HA 0.402 5.042 4.640 0.000 0.000 0.236 144 D C 0.458 176.857 176.300 0.165 0.000 1.137 144 D CA 0.652 54.748 54.000 0.160 0.000 0.867 144 D CB 0.904 41.806 40.800 0.170 0.000 1.170 144 D HN 0.610 nan 8.370 nan 0.000 0.474 145 E N 1.946 122.214 120.200 0.114 0.000 2.134 145 E HA 0.308 4.658 4.350 0.000 0.000 0.278 145 E C -0.967 175.686 176.600 0.090 0.000 0.959 145 E CA -0.829 55.636 56.400 0.108 0.000 0.783 145 E CB 0.616 30.361 29.700 0.074 0.000 1.095 145 E HN 0.190 nan 8.360 nan 0.000 0.399 146 I N 4.133 124.782 120.570 0.132 0.000 2.297 146 I HA 0.337 4.507 4.170 0.000 0.000 0.291 146 I C 0.252 176.397 176.117 0.047 0.000 1.033 146 I CA -0.024 61.337 61.300 0.103 0.000 1.253 146 I CB 1.098 39.220 38.000 0.203 0.000 1.396 146 I HN 0.524 nan 8.210 nan 0.000 0.476 147 A N 5.722 128.483 122.820 -0.099 0.000 2.309 147 A HA 0.898 5.218 4.320 0.000 0.000 0.317 147 A C -0.597 176.734 177.584 -0.422 0.000 1.134 147 A CA -0.660 51.245 52.037 -0.221 0.000 0.866 147 A CB 1.127 20.062 19.000 -0.108 0.000 1.329 147 A HN 0.331 nan 8.150 nan 0.000 0.477 148 V N 0.846 120.486 119.914 -0.456 0.000 2.481 148 V HA 0.514 4.634 4.120 0.000 0.000 0.286 148 V C 0.920 176.905 176.094 -0.181 0.000 1.042 148 V CA -0.270 61.794 62.300 -0.393 0.000 0.928 148 V CB 1.145 32.749 31.823 -0.365 0.000 0.986 148 V HN 1.174 nan 8.190 nan 0.000 0.462 149 A N 3.023 125.778 122.820 -0.108 0.000 2.545 149 A HA 0.108 4.428 4.320 0.000 0.000 0.253 149 A C 1.394 178.955 177.584 -0.038 0.000 1.074 149 A CA 0.129 52.137 52.037 -0.048 0.000 0.760 149 A CB -0.163 18.844 19.000 0.011 0.000 1.005 149 A HN 1.011 nan 8.150 nan 0.000 0.506 150 E N 2.491 122.669 120.200 -0.037 0.000 2.068 150 E HA -0.247 4.103 4.350 0.000 0.000 0.207 150 E C 1.500 178.090 176.600 -0.016 0.000 1.032 150 E CA 2.458 58.842 56.400 -0.027 0.000 0.839 150 E CB -0.131 29.556 29.700 -0.021 0.000 0.758 150 E HN 0.760 nan 8.360 nan 0.000 0.457 151 K N -0.427 119.970 120.400 -0.005 0.000 2.442 151 K HA -0.031 4.289 4.320 0.000 0.000 0.198 151 K C 1.520 178.125 176.600 0.008 0.000 1.044 151 K CA 1.151 57.440 56.287 0.004 0.000 0.948 151 K CB 0.002 32.509 32.500 0.013 0.000 0.762 151 K HN 0.212 nan 8.250 nan 0.000 0.472 152 S N -0.288 115.416 115.700 0.007 0.000 2.578 152 S HA 0.179 4.649 4.470 0.000 0.000 0.231 152 S C 1.057 175.622 174.600 -0.058 0.000 0.994 152 S CA -0.625 57.562 58.200 -0.021 0.000 0.956 152 S CB 0.265 63.475 63.200 0.017 0.000 0.870 152 S HN 0.148 nan 8.310 nan 0.000 0.494 153 R N 2.040 122.515 120.500 -0.041 0.000 2.357 153 R HA 0.152 4.492 4.340 0.000 0.000 0.202 153 R C 0.298 176.578 176.300 -0.033 0.000 1.047 153 R CA 0.497 56.572 56.100 -0.041 0.000 1.034 153 R CB -0.389 29.892 30.300 -0.031 0.000 0.875 153 R HN 0.504 nan 8.270 nan 0.000 0.473 154 N N 0.420 119.098 118.700 -0.037 0.000 2.184 154 N HA 0.085 4.825 4.740 0.000 0.000 0.206 154 N C 0.253 175.738 175.510 -0.040 0.000 1.151 154 N CA -0.011 53.020 53.050 -0.031 0.000 0.878 154 N CB 0.725 39.198 38.487 -0.023 0.000 1.014 154 N HN 0.096 nan 8.380 nan 0.000 0.512 155 L N 1.875 123.059 121.223 -0.065 0.000 2.499 155 L HA 0.004 4.344 4.340 0.000 0.000 0.273 155 L C 2.020 178.860 176.870 -0.051 0.000 1.195 155 L CA 0.097 54.891 54.840 -0.077 0.000 0.882 155 L CB 0.763 42.733 42.059 -0.148 0.000 1.133 155 L HN 0.170 nan 8.230 nan 0.000 0.483 156 E N 2.401 122.579 120.200 -0.037 0.000 2.108 156 E HA -0.297 4.053 4.350 0.000 0.000 0.203 156 E C 1.932 178.519 176.600 -0.022 0.000 1.022 156 E CA 1.739 58.124 56.400 -0.024 0.000 0.823 156 E CB 0.047 29.737 29.700 -0.017 0.000 0.744 156 E HN 0.638 nan 8.360 nan 0.000 0.456 157 L N 1.079 122.286 121.223 -0.027 0.000 1.989 157 L HA -0.165 4.175 4.340 0.000 0.000 0.211 157 L C 2.203 179.067 176.870 -0.010 0.000 1.071 157 L CA 1.728 56.558 54.840 -0.016 0.000 0.749 157 L CB -0.535 41.514 42.059 -0.016 0.000 0.890 157 L HN 0.275 nan 8.230 nan 0.000 0.431 158 I N -0.816 119.739 120.570 -0.025 0.000 2.361 158 I HA -0.269 3.901 4.170 0.000 0.000 0.251 158 I C 2.521 178.645 176.117 0.012 0.000 1.133 158 I CA 0.513 61.813 61.300 -0.000 0.000 1.413 158 I CB -0.393 37.589 38.000 -0.030 0.000 1.073 158 I HN 0.318 nan 8.210 nan 0.000 0.424 159 R N 1.042 121.539 120.500 -0.005 0.000 2.109 159 R HA -0.204 4.136 4.340 0.000 0.000 0.227 159 R C 2.151 178.449 176.300 -0.003 0.000 1.132 159 R CA 1.714 57.812 56.100 -0.004 0.000 0.907 159 R CB -1.203 29.091 30.300 -0.011 0.000 0.825 159 R HN 0.482 nan 8.270 nan 0.000 0.432 160 Q N 0.664 120.459 119.800 -0.009 0.000 2.118 160 Q HA -0.218 4.122 4.340 0.000 0.000 0.211 160 Q C 1.901 177.889 176.000 -0.020 0.000 0.998 160 Q CA 1.899 57.692 55.803 -0.016 0.000 0.872 160 Q CB -0.373 28.356 28.738 -0.015 0.000 0.925 160 Q HN 0.345 nan 8.270 nan 0.000 0.414 161 N N 0.543 119.238 118.700 -0.009 0.000 2.084 161 N HA -0.112 4.628 4.740 0.000 0.000 0.190 161 N C 1.660 177.155 175.510 -0.024 0.000 1.030 161 N CA 1.057 54.098 53.050 -0.014 0.000 0.849 161 N CB -0.252 38.247 38.487 0.020 0.000 1.012 161 N HN 0.184 nan 8.380 nan 0.000 0.423 162 L N 0.371 121.603 121.223 0.015 0.000 2.313 162 L HA -0.055 4.285 4.340 0.000 0.000 0.214 162 L C 2.186 179.044 176.870 -0.019 0.000 1.119 162 L CA 0.593 55.442 54.840 0.015 0.000 0.809 162 L CB -0.080 42.029 42.059 0.084 0.000 0.933 162 L HN 0.101 nan 8.230 nan 0.000 0.449 163 E N 0.639 120.826 120.200 -0.020 0.000 2.015 163 E HA -0.201 4.149 4.350 0.000 0.000 0.191 163 E C 2.162 178.733 176.600 -0.049 0.000 0.991 163 E CA 1.603 57.985 56.400 -0.029 0.000 0.802 163 E CB -0.169 29.516 29.700 -0.025 0.000 0.759 163 E HN 0.322 nan 8.360 nan 0.000 0.447 164 A N 0.464 123.248 122.820 -0.060 0.000 2.032 164 A HA -0.178 4.142 4.320 0.000 0.000 0.221 164 A C 2.044 179.568 177.584 -0.100 0.000 1.165 164 A CA 1.777 53.765 52.037 -0.081 0.000 0.645 164 A CB -0.549 18.395 19.000 -0.094 0.000 0.807 164 A HN 0.316 nan 8.150 nan 0.000 0.453 165 M N 0.029 119.565 119.600 -0.105 0.000 2.557 165 M HA 0.045 4.525 4.480 0.000 0.000 0.259 165 M C 0.381 176.618 176.300 -0.105 0.000 1.086 165 M CA 0.533 55.755 55.300 -0.130 0.000 1.096 165 M CB -0.983 31.520 32.600 -0.162 0.000 1.424 165 M HN 0.242 nan 8.290 nan 0.000 0.488 166 K N 0.629 120.983 120.400 -0.078 0.000 2.436 166 K HA 0.174 4.494 4.320 0.000 0.000 0.282 166 K C 1.141 177.701 176.600 -0.068 0.000 1.044 166 K CA 0.648 56.897 56.287 -0.063 0.000 1.028 166 K CB -0.072 32.400 32.500 -0.048 0.000 0.919 166 K HN 0.502 nan 8.250 nan 0.000 0.474 167 G N 2.860 111.620 108.800 -0.066 0.000 2.168 167 G HA2 -0.337 3.623 3.960 0.000 0.000 0.263 167 G HA3 -0.337 3.623 3.960 0.000 0.000 0.263 167 G C 0.144 174.997 174.900 -0.078 0.000 0.977 167 G CA 0.166 45.227 45.100 -0.065 0.000 0.659 167 G HN 0.597 nan 8.290 nan 0.000 0.533 168 R N 0.156 120.598 120.500 -0.097 0.000 2.404 168 R HA 0.470 4.810 4.340 0.000 0.000 0.291 168 R C 0.448 176.673 176.300 -0.125 0.000 1.025 168 R CA -0.664 55.367 56.100 -0.116 0.000 0.991 168 R CB 0.587 30.802 30.300 -0.141 0.000 1.053 168 R HN -0.031 nan 8.270 nan 0.000 0.479 169 K N 1.429 121.756 120.400 -0.122 0.000 2.126 169 K HA 0.334 4.654 4.320 0.000 0.000 0.257 169 K C -0.829 175.667 176.600 -0.173 0.000 1.007 169 K CA -0.328 55.881 56.287 -0.129 0.000 0.928 169 K CB 1.700 34.138 32.500 -0.103 0.000 1.013 169 K HN 0.259 nan 8.250 nan 0.000 0.473 170 V N 0.601 120.396 119.914 -0.199 0.000 2.876 170 V HA 0.469 4.589 4.120 0.000 0.000 0.312 170 V C -0.000 175.882 176.094 -0.352 0.000 1.085 170 V CA -0.700 61.432 62.300 -0.281 0.000 0.945 170 V CB 1.964 33.608 31.823 -0.298 0.000 1.017 170 V HN 0.910 nan 8.190 nan 0.000 0.428 171 G N 5.268 113.736 108.800 -0.553 0.000 2.349 171 G HA2 0.111 4.071 3.960 0.000 0.000 0.232 171 G HA3 0.111 4.071 3.960 0.000 0.000 0.232 171 G C -1.755 172.751 174.900 -0.657 0.000 1.240 171 G CA -0.094 44.503 45.100 -0.839 0.000 0.870 171 G HN 0.682 nan 8.290 nan 0.000 0.528 172 P HA -0.140 nan 4.420 nan 0.000 0.216 172 P C 1.479 178.743 177.300 -0.060 0.000 1.150 172 P CA 1.922 64.984 63.100 -0.063 0.000 0.843 172 P CB 0.004 31.770 31.700 0.111 0.000 0.787 173 W N -1.300 119.931 121.300 -0.115 0.000 2.937 173 W HA 0.238 4.898 4.660 0.000 0.000 0.245 173 W C -0.186 176.192 176.519 -0.235 0.000 1.306 173 W CA -0.036 57.183 57.345 -0.209 0.000 1.470 173 W CB -0.821 28.474 29.460 -0.274 0.000 1.132 173 W HN -0.220 nan 8.180 nan 0.000 0.675 174 L N 2.455 123.267 121.223 -0.685 0.000 2.362 174 L HA 0.507 4.847 4.340 0.000 0.000 0.271 174 L C 0.244 176.929 176.870 -0.308 0.000 1.002 174 L CA -1.144 53.399 54.840 -0.496 0.000 0.818 174 L CB 2.000 43.669 42.059 -0.649 0.000 1.298 174 L HN -0.018 nan 8.230 nan 0.000 0.420 175 S N 2.654 118.249 115.700 -0.174 0.000 2.568 175 S HA 0.839 5.309 4.470 0.000 0.000 0.302 175 S C -1.064 173.474 174.600 -0.103 0.000 1.082 175 S CA -0.721 57.405 58.200 -0.123 0.000 1.009 175 S CB 2.338 65.499 63.200 -0.066 0.000 1.069 175 S HN 0.465 nan 8.310 nan 0.000 0.500 176 L N 2.090 123.253 121.223 -0.101 0.000 2.541 176 L HA 0.571 4.911 4.340 0.000 0.000 0.266 176 L C -1.538 175.300 176.870 -0.053 0.000 0.966 176 L CA -0.296 54.490 54.840 -0.091 0.000 0.871 176 L CB 1.809 43.756 42.059 -0.186 0.000 1.232 176 L HN 0.934 nan 8.230 nan 0.000 0.408 177 D N 3.928 124.328 120.400 -0.000 0.000 2.441 177 D HA 0.240 4.880 4.640 0.000 0.000 0.221 177 D C 0.912 177.229 176.300 0.028 0.000 1.156 177 D CA -0.304 53.702 54.000 0.009 0.000 0.896 177 D CB 1.116 41.931 40.800 0.025 0.000 1.028 177 D HN 0.354 nan 8.370 nan 0.000 0.509 178 V N 3.566 123.478 119.914 -0.003 0.000 2.392 178 V HA -0.241 3.879 4.120 0.000 0.000 0.249 178 V C 2.174 178.287 176.094 0.031 0.000 1.059 178 V CA 1.839 64.142 62.300 0.005 0.000 1.051 178 V CB -0.595 31.210 31.823 -0.030 0.000 0.658 178 V HN 0.604 nan 8.190 nan 0.000 0.455 179 E N 0.378 120.589 120.200 0.018 0.000 2.017 179 E HA -0.137 4.213 4.350 0.000 0.000 0.193 179 E C 2.203 178.821 176.600 0.029 0.000 0.997 179 E CA 1.244 57.655 56.400 0.018 0.000 0.804 179 E CB -0.546 29.159 29.700 0.007 0.000 0.757 179 E HN 0.605 nan 8.360 nan 0.000 0.448 180 G N 0.411 109.230 108.800 0.033 0.000 2.807 180 G HA2 -0.126 3.834 3.960 0.000 0.000 0.207 180 G HA3 -0.126 3.834 3.960 0.000 0.000 0.207 180 G C 0.437 175.369 174.900 0.053 0.000 1.151 180 G CA 0.117 45.237 45.100 0.033 0.000 0.800 180 G HN 0.201 nan 8.290 nan 0.000 0.523 181 M N -0.484 119.176 119.600 0.101 0.000 2.169 181 M HA -0.197 4.283 4.480 0.000 0.000 0.196 181 M C 0.169 176.574 176.300 0.174 0.000 0.355 181 M CA 1.077 56.493 55.300 0.193 0.000 0.396 181 M CB -1.640 31.002 32.600 0.070 0.000 1.125 181 M HN 0.595 nan 8.290 nan 0.000 0.939 182 K N -0.693 119.857 120.400 0.251 0.000 2.502 182 K HA 0.869 5.189 4.320 0.000 0.000 0.257 182 K C -0.242 176.539 176.600 0.302 0.000 0.938 182 K CA -0.459 55.969 56.287 0.234 0.000 0.819 182 K CB 2.615 35.167 32.500 0.087 0.000 1.333 182 K HN 0.108 nan 8.250 nan 0.000 0.434 183 G N 1.015 110.013 108.800 0.330 0.000 3.140 183 G HA2 0.603 4.563 3.960 0.000 0.000 0.271 183 G HA3 0.603 4.563 3.960 0.000 0.000 0.271 183 G C -1.626 173.361 174.900 0.145 0.000 1.370 183 G CA -0.886 44.328 45.100 0.189 0.000 1.014 183 G HN 0.591 nan 8.290 nan 0.000 0.541 184 K N -0.551 119.911 120.400 0.105 0.000 2.588 184 K HA 0.371 4.691 4.320 0.000 0.000 0.250 184 K C -1.862 174.825 176.600 0.145 0.000 0.972 184 K CA -0.731 55.633 56.287 0.128 0.000 0.821 184 K CB 1.633 34.181 32.500 0.080 0.000 1.249 184 K HN 0.277 nan 8.250 nan 0.000 0.442 185 F N 7.007 127.013 119.950 0.093 0.000 2.490 185 F HA 0.166 4.693 4.527 0.000 0.000 0.357 185 F C 0.565 176.442 175.800 0.129 0.000 1.166 185 F CA -0.171 57.913 58.000 0.140 0.000 1.116 185 F CB 0.213 39.319 39.000 0.177 0.000 1.171 185 F HN 0.580 nan 8.300 nan 0.000 0.576 186 L N 5.033 126.148 121.223 -0.181 0.000 2.068 186 L HA 0.062 4.402 4.340 0.000 0.000 0.204 186 L C 0.866 177.654 176.870 -0.137 0.000 1.076 186 L CA 0.722 55.499 54.840 -0.104 0.000 0.753 186 L CB -0.481 41.529 42.059 -0.083 0.000 0.910 186 L HN 0.510 nan 8.230 nan 0.000 0.439 187 R N -0.918 119.399 120.500 -0.304 0.000 2.733 187 R HA 0.491 4.832 4.340 0.000 0.000 0.272 187 R C -1.393 174.711 176.300 -0.327 0.000 1.029 187 R CA -0.968 55.018 56.100 -0.190 0.000 0.888 187 R CB 1.171 31.443 30.300 -0.048 0.000 1.251 187 R HN -0.156 nan 8.270 nan 0.000 0.464 188 L N 2.436 123.613 121.223 -0.077 0.000 2.416 188 L HA 0.345 4.685 4.340 0.000 0.000 0.272 188 L C -1.754 174.997 176.870 -0.197 0.000 1.161 188 L CA -1.870 52.955 54.840 -0.025 0.000 0.845 188 L CB 0.604 42.707 42.059 0.073 0.000 1.119 188 L HN 0.447 nan 8.230 nan 0.000 0.464 189 P HA 0.068 nan 4.420 nan 0.000 0.271 189 P C -1.248 175.870 177.300 -0.303 0.000 1.218 189 P CA -0.418 62.314 63.100 -0.613 0.000 0.780 189 P CB 0.803 31.649 31.700 -1.422 0.000 0.901 190 D N 1.756 122.038 120.400 -0.197 0.000 2.283 190 D HA 0.117 4.757 4.640 0.000 0.000 0.248 190 D C 1.349 177.583 176.300 -0.109 0.000 1.072 190 D CA -0.377 53.561 54.000 -0.104 0.000 0.929 190 D CB 0.707 41.479 40.800 -0.046 0.000 1.182 190 D HN 0.245 nan 8.370 nan 0.000 0.433 191 R N 1.434 121.894 120.500 -0.067 0.000 2.117 191 R HA -0.230 4.110 4.340 0.000 0.000 0.243 191 R C 1.592 177.870 176.300 -0.036 0.000 1.143 191 R CA 1.815 57.885 56.100 -0.049 0.000 0.968 191 R CB -0.285 30.004 30.300 -0.018 0.000 0.863 191 R HN 0.502 nan 8.270 nan 0.000 0.444 192 E N 0.275 120.462 120.200 -0.022 0.000 2.085 192 E HA -0.195 4.155 4.350 0.000 0.000 0.194 192 E C 1.240 177.848 176.600 0.013 0.000 0.994 192 E CA 2.038 58.439 56.400 0.001 0.000 0.801 192 E CB -0.249 29.456 29.700 0.007 0.000 0.743 192 E HN 0.422 nan 8.360 nan 0.000 0.453 193 D N -0.309 120.087 120.400 -0.006 0.000 2.178 193 D HA -0.092 4.548 4.640 0.000 0.000 0.202 193 D C 0.253 176.581 176.300 0.048 0.000 0.974 193 D CA 0.513 54.543 54.000 0.049 0.000 0.841 193 D CB 0.062 40.859 40.800 -0.005 0.000 0.953 193 D HN 0.169 nan 8.370 nan 0.000 0.478 194 L N 0.131 121.322 121.223 -0.053 0.000 2.399 194 L HA 0.454 4.795 4.340 0.000 0.000 0.266 194 L C 0.501 177.394 176.870 0.038 0.000 1.114 194 L CA -0.475 54.358 54.840 -0.012 0.000 0.804 194 L CB 1.013 43.035 42.059 -0.062 0.000 1.146 194 L HN -0.186 nan 8.230 nan 0.000 0.451 195 A N 4.041 126.899 122.820 0.063 0.000 3.258 195 A HA 0.519 4.839 4.320 0.000 0.000 0.318 195 A C -0.438 177.183 177.584 0.061 0.000 0.990 195 A CA -0.370 51.701 52.037 0.057 0.000 0.885 195 A CB 0.007 19.043 19.000 0.060 0.000 1.090 195 A HN 0.584 nan 8.150 nan 0.000 0.479 196 L N 1.833 123.091 121.223 0.059 0.000 2.312 196 L HA 0.393 4.733 4.340 0.000 0.000 0.281 196 L C -1.386 175.517 176.870 0.055 0.000 1.070 196 L CA -1.857 53.025 54.840 0.070 0.000 0.805 196 L CB 1.776 43.887 42.059 0.086 0.000 1.174 196 L HN 0.355 nan 8.230 nan 0.000 0.434 197 P HA 0.067 nan 4.420 nan 0.000 0.249 197 P C -0.734 176.580 177.300 0.022 0.000 1.686 197 P CA 0.242 63.364 63.100 0.036 0.000 0.873 197 P CB -0.019 31.703 31.700 0.036 0.000 1.828 198 V N 0.850 120.781 119.914 0.028 0.000 2.777 198 V HA 0.216 4.336 4.120 0.000 0.000 0.306 198 V C 0.033 176.142 176.094 0.024 0.000 1.112 198 V CA -0.826 61.486 62.300 0.020 0.000 0.917 198 V CB 2.415 34.258 31.823 0.032 0.000 1.018 198 V HN 0.168 nan 8.190 nan 0.000 0.426 199 N N 3.717 122.426 118.700 0.015 0.000 2.719 199 N HA 0.078 4.818 4.740 0.000 0.000 0.243 199 N C 1.375 176.906 175.510 0.036 0.000 1.104 199 N CA -0.271 52.792 53.050 0.022 0.000 0.981 199 N CB 0.706 39.201 38.487 0.012 0.000 1.290 199 N HN 0.879 nan 8.380 nan 0.000 0.513 200 E N 2.251 122.486 120.200 0.058 0.000 2.171 200 E HA -0.325 4.025 4.350 0.000 0.000 0.197 200 E C 1.170 177.833 176.600 0.106 0.000 0.997 200 E CA 1.235 57.697 56.400 0.102 0.000 0.810 200 E CB -0.043 29.734 29.700 0.129 0.000 0.738 200 E HN 0.568 nan 8.360 nan 0.000 0.467 201 Q N 1.184 121.030 119.800 0.078 0.000 2.077 201 Q HA -0.098 4.242 4.340 0.000 0.000 0.206 201 Q C 2.476 178.511 176.000 0.059 0.000 0.989 201 Q CA 1.647 57.494 55.803 0.073 0.000 0.853 201 Q CB -0.652 28.117 28.738 0.052 0.000 0.907 201 Q HN 0.500 nan 8.270 nan 0.000 0.418 202 L N -0.810 120.433 121.223 0.033 0.000 2.127 202 L HA -0.204 4.136 4.340 0.000 0.000 0.211 202 L C 2.302 179.171 176.870 -0.002 0.000 1.089 202 L CA 0.914 55.762 54.840 0.013 0.000 0.757 202 L CB -0.566 41.485 42.059 -0.014 0.000 0.899 202 L HN 0.097 nan 8.230 nan 0.000 0.434 203 V N 0.273 120.178 119.914 -0.015 0.000 2.237 203 V HA -0.306 3.814 4.120 0.000 0.000 0.245 203 V C 2.346 178.351 176.094 -0.148 0.000 1.046 203 V CA 1.936 64.172 62.300 -0.108 0.000 1.007 203 V CB -0.330 31.481 31.823 -0.019 0.000 0.638 203 V HN 0.284 nan 8.190 nan 0.000 0.445 204 I N -0.063 120.530 120.570 0.039 0.000 2.181 204 I HA -0.370 3.800 4.170 0.000 0.000 0.247 204 I C 2.560 178.726 176.117 0.083 0.000 1.081 204 I CA 1.936 63.342 61.300 0.177 0.000 1.340 204 I CB -0.417 37.735 38.000 0.253 0.000 1.036 204 I HN 0.471 nan 8.210 nan 0.000 0.417 205 E N 0.179 120.409 120.200 0.050 0.000 2.015 205 E HA -0.260 4.090 4.350 0.000 0.000 0.191 205 E C 2.131 178.741 176.600 0.016 0.000 0.991 205 E CA 1.488 57.915 56.400 0.045 0.000 0.802 205 E CB -0.359 29.370 29.700 0.049 0.000 0.759 205 E HN 0.420 nan 8.360 nan 0.000 0.447 206 F N 0.806 120.653 119.950 -0.172 0.000 2.141 206 F HA -0.307 4.220 4.527 0.000 0.000 0.300 206 F C 1.731 177.440 175.800 -0.152 0.000 1.079 206 F CA 1.692 59.562 58.000 -0.217 0.000 1.264 206 F CB -0.266 38.479 39.000 -0.425 0.000 1.011 206 F HN 0.090 nan 8.300 nan 0.000 0.487 207 Y N -1.826 118.363 120.300 -0.185 0.000 2.517 207 Y HA -0.011 4.539 4.550 0.000 0.000 0.281 207 Y C 2.402 178.213 175.900 -0.149 0.000 1.125 207 Y CA 0.227 58.153 58.100 -0.290 0.000 1.283 207 Y CB -0.058 38.082 38.460 -0.532 0.000 1.042 207 Y HN -0.072 nan 8.280 nan 0.000 0.547 208 S N -0.040 115.697 115.700 0.062 0.000 2.496 208 S HA -0.033 4.437 4.470 0.000 0.000 0.224 208 S C 1.212 175.813 174.600 0.001 0.000 0.996 208 S CA -0.035 58.200 58.200 0.058 0.000 0.927 208 S CB -0.160 63.082 63.200 0.070 0.000 0.774 208 S HN 0.302 nan 8.310 nan 0.000 0.524 209 R N 0.000 120.471 120.500 -0.049 0.000 2.786 209 R HA 0.000 4.340 4.340 0.000 0.000 0.208 209 R CA 0.000 56.059 56.100 -0.069 0.000 0.921 209 R CB 0.000 30.224 30.300 -0.127 0.000 0.687 209 R HN 0.000 nan 8.270 nan 0.000 0.535