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 2wrq_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 0.000 174.940 174.900 0.067 0.000 0.946 2 G CA 0.000 45.129 45.100 0.048 0.000 0.502 3 R N 1.410 121.962 120.500 0.088 0.000 1.620 3 R HA -0.278 4.062 4.340 -0.000 0.000 0.183 3 R C 0.752 177.157 176.300 0.174 0.000 0.543 3 R CA 1.388 57.561 56.100 0.121 0.000 0.340 3 R CB -2.479 27.881 30.300 0.100 0.000 1.560 3 R HN 1.968 nan 8.270 nan 0.000 0.569 4 Y N -0.162 120.154 120.300 0.028 0.000 2.735 4 Y HA -0.475 4.075 4.550 -0.000 0.000 0.477 4 Y C 0.788 176.700 175.900 0.020 0.000 1.079 4 Y CA 1.908 60.020 58.100 0.020 0.000 2.940 4 Y CB -0.878 37.591 38.460 0.015 0.000 1.085 4 Y HN 0.632 nan 8.280 nan 0.000 0.603 5 I N 0.322 120.650 120.570 -0.405 0.000 7.505 5 I HA 0.102 4.272 4.170 -0.000 0.000 0.126 5 I C 0.113 175.705 176.117 -0.875 0.000 1.841 5 I CA 1.049 62.089 61.300 -0.433 0.000 2.037 5 I CB -1.324 36.533 38.000 -0.238 0.000 3.664 5 I HN 1.414 nan 8.210 nan 0.000 0.169 6 G N 5.418 113.854 108.800 -0.606 0.000 2.362 6 G HA2 0.294 4.254 3.960 -0.000 0.000 0.288 6 G HA3 0.294 4.254 3.960 -0.000 0.000 0.288 6 G C -3.246 171.712 174.900 0.097 0.000 1.305 6 G CA -0.900 43.966 45.100 -0.390 0.000 0.910 6 G HN 0.256 nan 8.290 nan 0.000 0.518 7 P HA 0.157 nan 4.420 nan 0.000 0.253 7 P C 1.014 178.476 177.300 0.271 0.000 1.159 7 P CA 0.928 64.141 63.100 0.189 0.000 0.779 7 P CB 0.487 32.276 31.700 0.148 0.000 0.745 8 V N 0.557 120.577 119.914 0.177 0.000 3.556 8 V HA 0.160 4.280 4.120 -0.000 0.000 0.287 8 V C 0.968 177.079 176.094 0.029 0.000 1.422 8 V CA 0.520 62.887 62.300 0.112 0.000 1.038 8 V CB -0.007 31.896 31.823 0.133 0.000 0.850 8 V HN 0.431 nan 8.190 nan 0.000 0.437 9 C N 1.038 120.357 119.300 0.031 0.000 2.492 9 C HA 0.465 4.925 4.460 -0.000 0.000 0.317 9 C C 2.019 177.004 174.990 -0.008 0.000 1.347 9 C CA 0.383 59.400 59.018 -0.001 0.000 1.759 9 C CB -1.529 26.216 27.740 0.007 0.000 2.127 9 C HN 0.675 nan 8.230 nan 0.000 0.579 10 R N -0.574 119.925 120.500 -0.002 0.000 2.316 10 R HA 0.256 4.596 4.340 -0.000 0.000 0.201 10 R C 1.398 177.681 176.300 -0.028 0.000 0.888 10 R CA 0.371 56.472 56.100 0.001 0.000 1.041 10 R CB 0.129 30.444 30.300 0.025 0.000 1.115 10 R HN 0.449 nan 8.270 nan 0.000 0.559 11 L N -0.214 120.975 121.223 -0.056 0.000 2.554 11 L HA 0.062 4.402 4.340 -0.000 0.000 0.225 11 L C 1.904 178.723 176.870 -0.084 0.000 1.104 11 L CA -0.059 54.730 54.840 -0.086 0.000 0.866 11 L CB -0.039 41.943 42.059 -0.128 0.000 1.047 11 L HN 0.249 nan 8.230 nan 0.000 0.468 12 C N 0.455 119.707 119.300 -0.081 0.000 2.413 12 C HA -0.104 4.356 4.460 -0.000 0.000 0.277 12 C C 2.282 177.213 174.990 -0.099 0.000 1.265 12 C CA 0.630 59.580 59.018 -0.113 0.000 1.752 12 C CB -0.697 26.971 27.740 -0.120 0.000 1.998 12 C HN 0.415 nan 8.230 nan 0.000 0.489 13 R N -0.446 120.013 120.500 -0.069 0.000 2.562 13 R HA 0.392 4.732 4.340 -0.000 0.000 0.217 13 R C 1.331 177.611 176.300 -0.034 0.000 1.234 13 R CA -0.388 55.686 56.100 -0.043 0.000 1.027 13 R CB -0.179 30.118 30.300 -0.004 0.000 1.525 13 R HN 0.078 nan 8.270 nan 0.000 0.527 14 R N 0.417 120.917 120.500 -0.000 0.000 1.215 14 R HA -0.294 4.046 4.340 -0.000 0.000 0.022 14 R C 1.329 177.605 176.300 -0.041 0.000 0.960 14 R CA 2.616 58.706 56.100 -0.017 0.000 1.900 14 R CB -1.858 28.419 30.300 -0.039 0.000 0.218 14 R HN 0.723 nan 8.270 nan 0.000 0.703 15 E N 0.398 120.559 120.200 -0.065 0.000 2.418 15 E HA 0.207 4.557 4.350 -0.000 0.000 0.197 15 E C 1.327 177.892 176.600 -0.060 0.000 1.026 15 E CA 1.434 57.789 56.400 -0.076 0.000 0.862 15 E CB -0.493 29.153 29.700 -0.090 0.000 0.799 15 E HN 0.750 nan 8.360 nan 0.000 0.518 16 G N 0.076 108.846 108.800 -0.050 0.000 2.230 16 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.270 16 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.270 16 G C 0.301 175.168 174.900 -0.055 0.000 0.987 16 G CA 0.800 45.873 45.100 -0.045 0.000 0.664 16 G HN 0.226 nan 8.290 nan 0.000 0.539 17 V N 0.981 120.858 119.914 -0.062 0.000 2.220 17 V HA 0.345 4.465 4.120 -0.000 0.000 0.265 17 V C 0.850 176.890 176.094 -0.090 0.000 1.078 17 V CA -0.514 61.752 62.300 -0.056 0.000 0.872 17 V CB 0.911 32.712 31.823 -0.036 0.000 1.121 17 V HN 0.563 nan 8.190 nan 0.000 0.460 18 K N 3.144 123.466 120.400 -0.130 0.000 2.435 18 K HA -0.148 4.172 4.320 -0.000 0.000 0.249 18 K C -1.062 175.308 176.600 -0.384 0.000 1.037 18 K CA 0.850 56.986 56.287 -0.252 0.000 1.129 18 K CB 0.036 32.381 32.500 -0.258 0.000 0.737 18 K HN 0.467 nan 8.250 nan 0.000 0.462 19 L N 5.067 126.020 121.223 -0.451 0.000 2.354 19 L HA 0.407 4.747 4.340 -0.000 0.000 0.264 19 L C -1.123 175.488 176.870 -0.431 0.000 1.008 19 L CA -0.536 54.074 54.840 -0.384 0.000 0.819 19 L CB 1.670 43.644 42.059 -0.142 0.000 1.339 19 L HN 0.494 nan 8.230 nan 0.000 0.420 20 Y N 1.536 121.831 120.300 -0.009 0.000 2.511 20 Y HA 0.428 4.978 4.550 -0.000 0.000 0.356 20 Y C 0.554 176.429 175.900 -0.042 0.000 1.002 20 Y CA -0.589 57.512 58.100 0.002 0.000 1.127 20 Y CB -0.004 38.472 38.460 0.026 0.000 1.137 20 Y HN 0.381 nan 8.280 nan 0.000 0.652 21 L N 0.277 121.544 121.223 0.074 0.000 2.558 21 L HA 0.106 4.446 4.340 -0.000 0.000 0.225 21 L C 1.833 178.725 176.870 0.036 0.000 1.128 21 L CA 0.771 55.617 54.840 0.010 0.000 0.868 21 L CB 0.189 42.243 42.059 -0.009 0.000 1.006 21 L HN 0.380 nan 8.230 nan 0.000 0.454 22 K N -0.265 120.178 120.400 0.072 0.000 2.374 22 K HA 0.161 4.481 4.320 -0.000 0.000 0.196 22 K C 1.210 177.863 176.600 0.087 0.000 1.023 22 K CA 0.491 56.822 56.287 0.073 0.000 1.103 22 K CB 0.725 33.268 32.500 0.071 0.000 0.848 22 K HN 0.312 nan 8.250 nan 0.000 0.528 23 G N 2.086 110.948 108.800 0.103 0.000 2.543 23 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.286 23 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.286 23 G C 0.803 175.762 174.900 0.098 0.000 1.153 23 G CA 0.443 45.583 45.100 0.067 0.000 0.968 23 G HN 0.289 nan 8.290 nan 0.000 0.544 24 E N 0.455 120.710 120.200 0.091 0.000 2.170 24 E HA -0.309 4.041 4.350 -0.000 0.000 0.229 24 E C 2.547 179.264 176.600 0.194 0.000 1.074 24 E CA 2.533 59.022 56.400 0.148 0.000 0.930 24 E CB -0.322 29.435 29.700 0.095 0.000 0.806 24 E HN 0.553 nan 8.360 nan 0.000 0.478 25 R N -0.430 120.155 120.500 0.140 0.000 2.062 25 R HA -0.055 4.285 4.340 -0.000 0.000 0.229 25 R C 2.631 179.027 176.300 0.161 0.000 1.128 25 R CA 1.455 57.630 56.100 0.125 0.000 0.960 25 R CB -0.644 29.704 30.300 0.081 0.000 0.855 25 R HN 0.250 nan 8.270 nan 0.000 0.432 26 C N 0.177 119.582 119.300 0.175 0.000 2.421 26 C HA -0.104 4.356 4.460 -0.000 0.000 0.296 26 C C 1.754 176.992 174.990 0.413 0.000 1.470 26 C CA 0.515 59.651 59.018 0.197 0.000 1.779 26 C CB -1.292 26.560 27.740 0.187 0.000 1.715 26 C HN 0.541 nan 8.230 nan 0.000 0.564 27 Y N -0.668 119.766 120.300 0.223 0.000 2.481 27 Y HA 0.189 4.739 4.550 -0.000 0.000 0.247 27 Y C 1.518 177.494 175.900 0.126 0.000 1.151 27 Y CA -0.324 57.914 58.100 0.229 0.000 1.238 27 Y CB 0.293 38.820 38.460 0.112 0.000 1.179 27 Y HN 0.229 nan 8.280 nan 0.000 0.524 28 S N 1.406 117.208 115.700 0.171 0.000 2.623 28 S HA 0.230 4.700 4.470 -0.000 0.000 0.278 28 S C -2.309 172.306 174.600 0.025 0.000 1.148 28 S CA -0.977 57.258 58.200 0.059 0.000 1.028 28 S CB 0.141 63.379 63.200 0.064 0.000 1.145 28 S HN 0.093 nan 8.310 nan 0.000 0.523 29 P HA 0.292 nan 4.420 nan 0.000 0.209 29 P C -1.133 176.164 177.300 -0.004 0.000 1.843 29 P CA -0.096 63.001 63.100 -0.006 0.000 0.985 29 P CB -0.982 30.711 31.700 -0.012 0.000 1.904 30 K N -1.301 119.100 120.400 0.001 0.000 2.981 30 K HA 0.016 4.336 4.320 -0.000 0.000 0.142 30 K C 0.109 176.710 176.600 0.001 0.000 1.562 30 K CA -0.416 55.867 56.287 -0.006 0.000 0.652 30 K CB -1.662 30.838 32.500 0.000 0.000 1.196 30 K HN 0.061 nan 8.250 nan 0.000 0.357 31 C N 1.278 120.576 119.300 -0.004 0.000 2.493 31 C HA 0.365 4.825 4.460 -0.000 0.000 0.318 31 C C 1.892 176.856 174.990 -0.043 0.000 1.411 31 C CA 1.102 60.115 59.018 -0.008 0.000 1.589 31 C CB -2.272 25.430 27.740 -0.063 0.000 1.595 31 C HN 0.928 nan 8.230 nan 0.000 0.600 32 A N -0.201 122.598 122.820 -0.035 0.000 2.079 32 A HA -0.404 3.916 4.320 -0.000 0.000 0.230 32 A C 1.561 179.094 177.584 -0.084 0.000 0.537 32 A CA 2.063 54.072 52.037 -0.045 0.000 1.134 32 A CB -2.180 16.800 19.000 -0.033 0.000 1.423 32 A HN 0.822 nan 8.150 nan 0.000 0.706 33 M N 0.308 119.847 119.600 -0.102 0.000 2.202 33 M HA 0.021 4.501 4.480 -0.000 0.000 0.262 33 M C 0.751 176.974 176.300 -0.129 0.000 1.063 33 M CA 2.452 57.672 55.300 -0.133 0.000 1.097 33 M CB -0.504 32.001 32.600 -0.158 0.000 1.382 33 M HN 0.497 nan 8.290 nan 0.000 0.413 34 E N 0.443 120.586 120.200 -0.095 0.000 1.856 34 E HA 0.267 4.617 4.350 -0.000 0.000 0.263 34 E C 0.265 176.813 176.600 -0.087 0.000 1.137 34 E CA 0.202 56.553 56.400 -0.081 0.000 1.007 34 E CB -0.206 29.464 29.700 -0.050 0.000 1.117 34 E HN 0.422 nan 8.360 nan 0.000 0.438 35 R N 1.632 122.055 120.500 -0.128 0.000 1.831 35 R HA 0.059 4.399 4.340 -0.000 0.000 0.035 35 R C -0.656 175.490 176.300 -0.258 0.000 0.733 35 R CA 0.011 56.030 56.100 -0.135 0.000 2.804 35 R CB -0.005 30.242 30.300 -0.089 0.000 0.788 35 R HN 0.145 nan 8.270 nan 0.000 0.565 36 R N -0.245 120.037 120.500 -0.363 0.000 2.921 36 R HA 0.272 4.612 4.340 -0.000 0.000 0.269 36 R C -2.667 173.276 176.300 -0.595 0.000 1.696 36 R CA -1.294 54.339 56.100 -0.779 0.000 1.161 36 R CB 1.529 31.393 30.300 -0.726 0.000 1.337 36 R HN -0.121 nan 8.270 nan 0.000 0.496 37 P HA -0.010 nan 4.420 nan 0.000 0.253 37 P C -0.976 176.272 177.300 -0.087 0.000 1.281 37 P CA 0.368 63.341 63.100 -0.212 0.000 0.792 37 P CB 0.040 31.663 31.700 -0.127 0.000 1.193 38 Y N -3.468 116.818 120.300 -0.023 0.000 2.587 38 Y HA 0.786 5.336 4.550 -0.000 0.000 0.337 38 Y C -2.989 172.898 175.900 -0.021 0.000 1.065 38 Y CA -4.818 53.271 58.100 -0.020 0.000 1.126 38 Y CB -0.678 37.776 38.460 -0.010 0.000 1.279 38 Y HN -0.312 nan 8.280 nan 0.000 0.489 39 P HA 0.084 nan 4.420 nan 0.000 0.270 39 P C -2.151 175.249 177.300 0.167 0.000 1.227 39 P CA -0.543 62.638 63.100 0.136 0.000 0.788 39 P CB 0.459 32.193 31.700 0.056 0.000 0.926 40 P HA -0.000 nan 4.420 nan 0.000 0.313 40 P C 0.381 177.691 177.300 0.017 0.000 1.419 40 P CA 0.534 63.686 63.100 0.085 0.000 0.842 40 P CB -0.579 31.157 31.700 0.060 0.000 2.041 41 G N -0.837 107.970 108.800 0.013 0.000 2.774 41 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.279 41 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.279 41 G C 0.815 175.677 174.900 -0.064 0.000 1.372 41 G CA 0.735 45.831 45.100 -0.008 0.000 0.913 41 G HN 0.678 nan 8.290 nan 0.000 0.562 42 Q N -1.566 118.173 119.800 -0.101 0.000 2.083 42 Q HA -0.087 4.253 4.340 -0.000 0.000 0.198 42 Q C 2.189 178.000 176.000 -0.314 0.000 0.969 42 Q CA 1.709 57.377 55.803 -0.225 0.000 0.838 42 Q CB -0.069 28.480 28.738 -0.315 0.000 0.900 42 Q HN 0.792 nan 8.270 nan 0.000 0.436 43 H N -0.979 118.040 119.070 -0.086 0.000 2.281 43 H HA 0.037 4.593 4.556 -0.000 0.000 0.310 43 H C 1.697 176.924 175.328 -0.169 0.000 1.052 43 H CA 1.311 57.298 56.048 -0.102 0.000 1.331 43 H CB -0.578 29.142 29.762 -0.070 0.000 1.419 43 H HN 0.528 nan 8.280 nan 0.000 0.518 44 G N 0.912 109.704 108.800 -0.013 0.000 2.279 44 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.269 44 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.269 44 G C 0.475 175.221 174.900 -0.257 0.000 0.992 44 G CA 1.379 46.385 45.100 -0.156 0.000 0.656 44 G HN 0.644 nan 8.290 nan 0.000 0.551 45 Q N -1.150 118.531 119.800 -0.200 0.000 3.007 45 Q HA 0.517 4.857 4.340 -0.000 0.000 0.321 45 Q C -0.462 175.507 176.000 -0.053 0.000 0.784 45 Q CA -0.449 55.263 55.803 -0.151 0.000 0.990 45 Q CB 0.473 29.055 28.738 -0.261 0.000 1.493 45 Q HN 0.439 nan 8.270 nan 0.000 0.382 46 K N 0.488 120.875 120.400 -0.021 0.000 2.509 46 K HA 0.508 4.828 4.320 -0.000 0.000 0.266 46 K C -0.721 175.875 176.600 -0.007 0.000 0.987 46 K CA -1.114 55.170 56.287 -0.005 0.000 0.868 46 K CB 2.456 34.962 32.500 0.010 0.000 1.421 46 K HN 0.124 nan 8.250 nan 0.000 0.444 47 R N 0.559 121.055 120.500 -0.006 0.000 2.545 47 R HA -0.062 4.278 4.340 -0.000 0.000 0.269 47 R C -0.914 175.377 176.300 -0.014 0.000 0.970 47 R CA 0.687 56.782 56.100 -0.007 0.000 1.096 47 R CB 0.201 30.496 30.300 -0.008 0.000 0.889 47 R HN 0.720 nan 8.270 nan 0.000 0.422 48 A N 4.829 127.643 122.820 -0.011 0.000 2.343 48 A HA 0.440 4.760 4.320 -0.000 0.000 0.316 48 A C -0.780 176.797 177.584 -0.012 0.000 1.104 48 A CA -0.943 51.085 52.037 -0.014 0.000 0.768 48 A CB 1.144 20.138 19.000 -0.010 0.000 1.213 48 A HN 0.663 nan 8.150 nan 0.000 0.456 49 R N 2.162 122.653 120.500 -0.015 0.000 2.442 49 R HA 0.111 4.451 4.340 -0.000 0.000 0.291 49 R C 0.209 176.506 176.300 -0.005 0.000 1.069 49 R CA -0.526 55.568 56.100 -0.010 0.000 1.022 49 R CB 0.314 30.607 30.300 -0.011 0.000 0.976 49 R HN 0.712 nan 8.270 nan 0.000 0.443 50 R N 4.049 124.548 120.500 -0.002 0.000 3.501 50 R HA -0.052 4.288 4.340 -0.000 0.000 0.332 50 R C -1.908 174.394 176.300 0.005 0.000 0.776 50 R CA -0.663 55.437 56.100 0.001 0.000 1.007 50 R CB -0.968 29.334 30.300 0.003 0.000 0.929 50 R HN 0.377 nan 8.270 nan 0.000 0.372 51 P HA -0.133 nan 4.420 nan 0.000 0.262 51 P C -0.248 177.064 177.300 0.021 0.000 1.151 51 P CA 0.642 63.745 63.100 0.004 0.000 0.757 51 P CB 0.351 32.042 31.700 -0.015 0.000 0.754 52 S N 1.632 117.361 115.700 0.049 0.000 2.563 52 S HA -0.011 4.459 4.470 -0.000 0.000 0.284 52 S C 0.899 175.553 174.600 0.089 0.000 1.331 52 S CA -0.281 57.967 58.200 0.079 0.000 1.047 52 S CB 0.436 63.714 63.200 0.130 0.000 0.859 52 S HN 0.363 nan 8.310 nan 0.000 0.514 53 D N 0.572 121.022 120.400 0.084 0.000 2.220 53 D HA -0.152 4.488 4.640 -0.000 0.000 0.198 53 D C 1.175 177.552 176.300 0.129 0.000 1.001 53 D CA 1.804 55.852 54.000 0.080 0.000 0.875 53 D CB -0.331 40.514 40.800 0.074 0.000 0.921 53 D HN 0.718 nan 8.370 nan 0.000 0.454 54 Y N 1.115 121.434 120.300 0.031 0.000 2.181 54 Y HA -0.153 4.397 4.550 -0.000 0.000 0.253 54 Y C 2.281 178.208 175.900 0.044 0.000 1.066 54 Y CA 1.668 59.808 58.100 0.066 0.000 1.060 54 Y CB -1.123 37.377 38.460 0.067 0.000 1.002 54 Y HN -0.014 nan 8.280 nan 0.000 0.475 55 A N 0.247 123.059 122.820 -0.013 0.000 1.818 55 A HA -0.440 3.880 4.320 -0.000 0.000 0.310 55 A C 2.335 179.781 177.584 -0.229 0.000 3.572 55 A CA 4.027 55.974 52.037 -0.150 0.000 0.984 55 A CB -1.903 17.083 19.000 -0.023 0.000 0.719 55 A HN 0.666 nan 8.150 nan 0.000 0.500 56 V N -0.595 119.243 119.914 -0.127 0.000 2.243 56 V HA -0.456 3.664 4.120 -0.000 0.000 0.258 56 V C 2.527 178.501 176.094 -0.201 0.000 1.073 56 V CA 3.271 65.494 62.300 -0.128 0.000 1.069 56 V CB -1.085 30.697 31.823 -0.068 0.000 0.681 56 V HN 0.656 nan 8.190 nan 0.000 0.457 57 R N -0.659 119.723 120.500 -0.197 0.000 2.127 57 R HA -0.085 4.255 4.340 -0.000 0.000 0.238 57 R C 2.280 178.231 176.300 -0.582 0.000 1.134 57 R CA 1.386 57.340 56.100 -0.244 0.000 0.975 57 R CB -0.446 29.842 30.300 -0.019 0.000 0.865 57 R HN 0.502 nan 8.270 nan 0.000 0.447 58 L N 0.290 121.080 121.223 -0.721 0.000 2.005 58 L HA -0.172 4.168 4.340 -0.000 0.000 0.207 58 L C 2.207 178.700 176.870 -0.628 0.000 1.072 58 L CA 1.350 55.609 54.840 -0.967 0.000 0.744 58 L CB -0.146 41.434 42.059 -0.800 0.000 0.895 58 L HN 0.189 nan 8.230 nan 0.000 0.433 59 R N -0.113 120.141 120.500 -0.409 0.000 2.091 59 R HA -0.212 4.128 4.340 -0.000 0.000 0.238 59 R C 1.989 178.123 176.300 -0.276 0.000 1.136 59 R CA 1.241 57.169 56.100 -0.286 0.000 0.959 59 R CB -0.775 29.408 30.300 -0.195 0.000 0.856 59 R HN 0.334 nan 8.270 nan 0.000 0.437 60 E N 1.074 121.105 120.200 -0.282 0.000 2.058 60 E HA -0.162 4.188 4.350 -0.000 0.000 0.194 60 E C 1.840 178.276 176.600 -0.273 0.000 0.997 60 E CA 1.453 57.716 56.400 -0.228 0.000 0.801 60 E CB -0.142 29.436 29.700 -0.204 0.000 0.746 60 E HN 0.288 nan 8.360 nan 0.000 0.450 61 K N 0.080 120.212 120.400 -0.447 0.000 1.965 61 K HA -0.233 4.087 4.320 -0.000 0.000 0.220 61 K C 2.000 178.331 176.600 -0.448 0.000 1.046 61 K CA 1.625 57.605 56.287 -0.512 0.000 0.974 61 K CB -0.286 31.725 32.500 -0.814 0.000 0.738 61 K HN -0.009 nan 8.250 nan 0.000 0.444 62 Q N 0.880 120.391 119.800 -0.483 0.000 2.146 62 Q HA -0.308 4.032 4.340 -0.000 0.000 0.217 62 Q C 2.126 177.986 176.000 -0.233 0.000 1.023 62 Q CA 2.276 57.866 55.803 -0.355 0.000 0.903 62 Q CB -0.582 27.968 28.738 -0.313 0.000 0.990 62 Q HN 0.452 nan 8.270 nan 0.000 0.413 63 K N 0.049 120.334 120.400 -0.192 0.000 2.034 63 K HA -0.224 4.096 4.320 -0.000 0.000 0.214 63 K C 2.144 178.731 176.600 -0.022 0.000 1.051 63 K CA 1.633 57.858 56.287 -0.102 0.000 0.931 63 K CB -0.241 32.205 32.500 -0.089 0.000 0.715 63 K HN 0.115 nan 8.250 nan 0.000 0.446 64 L N 1.002 122.231 121.223 0.009 0.000 1.971 64 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 64 L C 2.387 179.404 176.870 0.245 0.000 1.083 64 L CA 1.615 56.579 54.840 0.206 0.000 0.753 64 L CB -0.825 41.416 42.059 0.302 0.000 0.893 64 L HN 0.138 nan 8.230 nan 0.000 0.436 65 R N -0.507 119.969 120.500 -0.039 0.000 2.165 65 R HA -0.254 4.086 4.340 -0.000 0.000 0.254 65 R C 2.292 178.607 176.300 0.025 0.000 1.153 65 R CA 2.158 58.144 56.100 -0.190 0.000 0.971 65 R CB -0.248 29.459 30.300 -0.988 0.000 0.878 65 R HN 0.348 nan 8.270 nan 0.000 0.449 66 R N -0.361 120.108 120.500 -0.052 0.000 2.313 66 R HA 0.119 4.459 4.340 -0.000 0.000 0.199 66 R C 1.496 177.796 176.300 0.001 0.000 0.958 66 R CA 0.270 56.338 56.100 -0.053 0.000 1.047 66 R CB 0.197 30.417 30.300 -0.134 0.000 0.955 66 R HN 0.305 nan 8.270 nan 0.000 0.481 67 I N -0.333 120.295 120.570 0.097 0.000 3.793 67 I HA -0.042 4.128 4.170 -0.000 0.000 0.315 67 I C 0.311 176.306 176.117 -0.204 0.000 1.275 67 I CA 0.437 61.739 61.300 0.004 0.000 1.214 67 I CB 0.349 38.383 38.000 0.058 0.000 1.018 67 I HN 0.176 nan 8.210 nan 0.000 0.439 68 Y N -0.627 119.679 120.300 0.008 0.000 2.784 68 Y HA 0.360 4.910 4.550 -0.000 0.000 0.267 68 Y C 1.882 177.786 175.900 0.006 0.000 1.117 68 Y CA 0.463 58.562 58.100 -0.002 0.000 1.231 68 Y CB 0.358 38.851 38.460 0.054 0.000 1.441 68 Y HN -0.007 nan 8.280 nan 0.000 0.469 69 G N 0.045 108.961 108.800 0.193 0.000 2.318 69 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.172 69 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.172 69 G C -0.012 174.983 174.900 0.159 0.000 1.002 69 G CA -0.328 44.855 45.100 0.139 0.000 0.697 69 G HN 0.108 nan 8.290 nan 0.000 0.483 70 I N 3.403 124.100 120.570 0.211 0.000 2.662 70 I HA 0.236 4.406 4.170 -0.000 0.000 0.285 70 I C 1.167 177.390 176.117 0.176 0.000 1.161 70 I CA 0.601 62.024 61.300 0.206 0.000 1.415 70 I CB 0.901 39.066 38.000 0.274 0.000 1.385 70 I HN 0.369 nan 8.210 nan 0.000 0.552 71 S N 4.370 120.158 115.700 0.146 0.000 2.465 71 S HA 0.133 4.603 4.470 -0.000 0.000 0.279 71 S C 0.820 175.502 174.600 0.138 0.000 1.201 71 S CA -0.748 57.522 58.200 0.116 0.000 1.053 71 S CB 1.708 64.971 63.200 0.104 0.000 0.953 71 S HN 0.718 nan 8.310 nan 0.000 0.488 72 E N 3.205 123.469 120.200 0.107 0.000 2.786 72 E HA -0.406 3.944 4.350 -0.000 0.000 0.237 72 E C 1.729 178.451 176.600 0.202 0.000 0.950 72 E CA 2.604 59.090 56.400 0.143 0.000 1.380 72 E CB -0.657 29.102 29.700 0.098 0.000 1.351 72 E HN 0.817 nan 8.360 nan 0.000 0.484 73 R N 0.269 120.852 120.500 0.138 0.000 2.265 73 R HA -0.293 4.047 4.340 -0.000 0.000 0.256 73 R C 2.498 178.882 176.300 0.141 0.000 1.120 73 R CA 2.787 58.958 56.100 0.118 0.000 0.956 73 R CB -0.855 29.496 30.300 0.086 0.000 0.925 73 R HN 0.642 nan 8.270 nan 0.000 0.448 74 Q N -1.675 118.218 119.800 0.156 0.000 1.965 74 Q HA -0.136 4.204 4.340 -0.000 0.000 0.200 74 Q C 2.094 178.224 176.000 0.216 0.000 0.981 74 Q CA 1.580 57.470 55.803 0.145 0.000 0.834 74 Q CB -0.455 28.356 28.738 0.122 0.000 0.900 74 Q HN 0.392 nan 8.270 nan 0.000 0.426 75 F N 1.704 121.733 119.950 0.131 0.000 2.048 75 F HA -0.370 4.157 4.527 -0.000 0.000 0.296 75 F C 2.595 178.617 175.800 0.370 0.000 1.109 75 F CA 2.184 60.326 58.000 0.237 0.000 1.214 75 F CB -0.057 39.080 39.000 0.228 0.000 0.963 75 F HN -0.078 nan 8.300 nan 0.000 0.491 76 R N 0.397 121.283 120.500 0.643 0.000 2.115 76 R HA -0.183 4.157 4.340 -0.000 0.000 0.230 76 R C 2.334 178.796 176.300 0.270 0.000 1.111 76 R CA 1.380 57.718 56.100 0.397 0.000 0.976 76 R CB -0.563 29.778 30.300 0.069 0.000 0.870 76 R HN 0.401 nan 8.270 nan 0.000 0.445 77 N N 1.102 119.918 118.700 0.195 0.000 2.039 77 N HA -0.217 4.523 4.740 -0.000 0.000 0.193 77 N C 1.824 177.402 175.510 0.113 0.000 1.044 77 N CA 1.540 54.656 53.050 0.109 0.000 0.847 77 N CB -0.287 38.247 38.487 0.078 0.000 1.030 77 N HN 0.325 nan 8.380 nan 0.000 0.422 78 L N 0.096 121.386 121.223 0.112 0.000 2.189 78 L HA -0.183 4.157 4.340 -0.000 0.000 0.214 78 L C 2.343 179.340 176.870 0.211 0.000 1.097 78 L CA 1.114 55.973 54.840 0.032 0.000 0.764 78 L CB -0.425 41.549 42.059 -0.142 0.000 0.900 78 L HN 0.138 nan 8.230 nan 0.000 0.436 79 F N 1.089 121.226 119.950 0.311 0.000 2.102 79 F HA -0.233 4.294 4.527 -0.000 0.000 0.298 79 F C 2.427 178.329 175.800 0.170 0.000 1.105 79 F CA 1.794 60.031 58.000 0.395 0.000 1.239 79 F CB -0.389 38.683 39.000 0.119 0.000 0.991 79 F HN 0.120 nan 8.300 nan 0.000 0.474 80 E N 0.561 120.682 120.200 -0.132 0.000 2.049 80 E HA -0.318 4.032 4.350 -0.000 0.000 0.198 80 E C 2.167 178.648 176.600 -0.198 0.000 1.007 80 E CA 1.691 57.921 56.400 -0.283 0.000 0.809 80 E CB -0.948 28.683 29.700 -0.116 0.000 0.749 80 E HN 0.690 nan 8.360 nan 0.000 0.450 81 E N 0.759 120.907 120.200 -0.086 0.000 2.130 81 E HA -0.166 4.184 4.350 -0.000 0.000 0.196 81 E C 1.650 178.210 176.600 -0.068 0.000 0.998 81 E CA 1.085 57.445 56.400 -0.067 0.000 0.806 81 E CB -0.054 29.617 29.700 -0.048 0.000 0.738 81 E HN 0.191 nan 8.360 nan 0.000 0.459 82 A N -0.068 122.728 122.820 -0.040 0.000 2.252 82 A HA 0.033 4.353 4.320 -0.000 0.000 0.207 82 A C 1.834 179.369 177.584 -0.083 0.000 1.194 82 A CA 0.739 52.782 52.037 0.011 0.000 0.809 82 A CB 0.027 19.186 19.000 0.264 0.000 0.814 82 A HN 0.222 nan 8.150 nan 0.000 0.482 83 S N -0.041 115.543 115.700 -0.193 0.000 2.432 83 S HA 0.009 4.479 4.470 -0.000 0.000 0.203 83 S C 1.753 176.286 174.600 -0.110 0.000 0.987 83 S CA 0.349 58.426 58.200 -0.206 0.000 0.908 83 S CB -0.239 62.771 63.200 -0.317 0.000 0.883 83 S HN 0.441 nan 8.310 nan 0.000 0.577 84 K N 2.116 122.454 120.400 -0.103 0.000 2.127 84 K HA -0.091 4.229 4.320 -0.000 0.000 0.208 84 K C 0.866 177.438 176.600 -0.047 0.000 1.047 84 K CA 0.807 57.055 56.287 -0.066 0.000 0.927 84 K CB -0.635 31.829 32.500 -0.060 0.000 0.716 84 K HN 0.315 nan 8.250 nan 0.000 0.450 85 K N 2.714 123.086 120.400 -0.046 0.000 2.466 85 K HA -0.086 4.234 4.320 -0.000 0.000 0.278 85 K C -0.356 176.232 176.600 -0.021 0.000 1.048 85 K CA 0.238 56.508 56.287 -0.028 0.000 1.088 85 K CB 0.402 32.888 32.500 -0.023 0.000 0.884 85 K HN -0.159 nan 8.250 nan 0.000 0.478 86 K N 2.870 123.261 120.400 -0.015 0.000 2.437 86 K HA 0.038 4.358 4.320 -0.000 0.000 0.277 86 K C 0.416 177.013 176.600 -0.004 0.000 1.073 86 K CA 0.795 57.076 56.287 -0.010 0.000 1.105 86 K CB 0.082 32.578 32.500 -0.007 0.000 0.881 86 K HN 0.946 nan 8.250 nan 0.000 0.475 87 G N 0.406 109.204 108.800 -0.002 0.000 2.355 87 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.619 87 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.619 87 G C -0.907 173.999 174.900 0.011 0.000 1.337 87 G CA -0.975 44.128 45.100 0.004 0.000 0.993 87 G HN 0.263 nan 8.290 nan 0.000 0.599 88 V N 0.956 120.881 119.914 0.018 0.000 2.694 88 V HA 0.198 4.318 4.120 -0.000 0.000 0.306 88 V C 2.047 178.168 176.094 0.046 0.000 1.054 88 V CA 1.285 63.602 62.300 0.029 0.000 1.161 88 V CB 0.818 32.658 31.823 0.028 0.000 0.916 88 V HN 1.150 nan 8.190 nan 0.000 0.490 89 T N 2.184 116.774 114.554 0.061 0.000 3.023 89 T HA -0.008 4.342 4.350 -0.000 0.000 0.266 89 T C 1.925 176.708 174.700 0.138 0.000 1.093 89 T CA 0.754 62.916 62.100 0.103 0.000 1.129 89 T CB -0.206 68.734 68.868 0.119 0.000 0.899 89 T HN 0.831 nan 8.240 nan 0.000 0.491 90 G N 1.934 110.791 108.800 0.094 0.000 2.701 90 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.215 90 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.215 90 G C 1.710 176.671 174.900 0.101 0.000 1.297 90 G CA 1.072 46.223 45.100 0.085 0.000 0.807 90 G HN 0.464 nan 8.290 nan 0.000 0.608 91 S N -0.365 115.373 115.700 0.064 0.000 2.523 91 S HA -0.178 4.292 4.470 -0.000 0.000 0.226 91 S C 2.390 177.025 174.600 0.058 0.000 1.062 91 S CA 1.719 59.944 58.200 0.040 0.000 1.207 91 S CB -0.812 62.396 63.200 0.013 0.000 1.151 91 S HN 0.285 nan 8.310 nan 0.000 0.408 92 V N 1.908 121.850 119.914 0.046 0.000 2.316 92 V HA -0.372 3.748 4.120 -0.000 0.000 0.247 92 V C 1.720 177.845 176.094 0.051 0.000 1.028 92 V CA 2.793 65.117 62.300 0.041 0.000 1.105 92 V CB -1.298 30.557 31.823 0.053 0.000 0.781 92 V HN 0.556 nan 8.190 nan 0.000 0.494 93 F N -0.087 119.848 119.950 -0.026 0.000 2.039 93 F HA -0.305 4.222 4.527 -0.000 0.000 0.296 93 F C 2.228 177.970 175.800 -0.096 0.000 1.119 93 F CA 2.545 60.517 58.000 -0.047 0.000 1.211 93 F CB -0.530 38.487 39.000 0.029 0.000 0.956 93 F HN 0.093 nan 8.300 nan 0.000 0.496 94 L N -0.067 121.272 121.223 0.193 0.000 1.997 94 L HA -0.291 4.049 4.340 -0.000 0.000 0.216 94 L C 2.787 179.584 176.870 -0.121 0.000 1.074 94 L CA 1.743 56.608 54.840 0.041 0.000 0.763 94 L CB -1.593 40.518 42.059 0.086 0.000 0.890 94 L HN 0.463 nan 8.230 nan 0.000 0.434 95 G N -0.214 108.531 108.800 -0.092 0.000 2.545 95 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.217 95 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.217 95 G C 1.419 176.219 174.900 -0.168 0.000 1.218 95 G CA 1.010 46.040 45.100 -0.117 0.000 0.787 95 G HN 0.218 nan 8.290 nan 0.000 0.571 96 L N 0.155 121.251 121.223 -0.212 0.000 2.211 96 L HA -0.086 4.254 4.340 -0.000 0.000 0.216 96 L C 2.716 179.345 176.870 -0.402 0.000 1.092 96 L CA 1.058 55.722 54.840 -0.293 0.000 0.767 96 L CB -0.343 41.503 42.059 -0.355 0.000 0.894 96 L HN 0.226 nan 8.230 nan 0.000 0.437 97 L N -1.569 119.339 121.223 -0.524 0.000 2.240 97 L HA -0.139 4.201 4.340 -0.000 0.000 0.211 97 L C 2.287 178.979 176.870 -0.298 0.000 1.106 97 L CA 0.650 55.144 54.840 -0.578 0.000 0.793 97 L CB 0.034 41.634 42.059 -0.765 0.000 0.927 97 L HN 0.224 nan 8.230 nan 0.000 0.446 98 E N -0.320 119.779 120.200 -0.167 0.000 2.158 98 E HA -0.107 4.243 4.350 -0.000 0.000 0.191 98 E C 2.107 178.679 176.600 -0.047 0.000 0.982 98 E CA 0.904 57.298 56.400 -0.010 0.000 0.823 98 E CB 0.055 29.749 29.700 -0.011 0.000 0.766 98 E HN 0.287 nan 8.360 nan 0.000 0.468 99 S N 0.454 116.067 115.700 -0.144 0.000 2.493 99 S HA -0.162 4.308 4.470 -0.000 0.000 0.243 99 S C 1.079 175.592 174.600 -0.144 0.000 0.991 99 S CA 0.245 58.315 58.200 -0.218 0.000 0.957 99 S CB -0.344 62.740 63.200 -0.193 0.000 0.756 99 S HN 0.170 nan 8.310 nan 0.000 0.521 100 R N 1.629 122.083 120.500 -0.077 0.000 2.473 100 R HA 0.032 4.372 4.340 -0.000 0.000 0.315 100 R C 1.379 177.672 176.300 -0.012 0.000 0.972 100 R CA -0.230 55.859 56.100 -0.018 0.000 1.047 100 R CB 0.086 30.403 30.300 0.029 0.000 0.932 100 R HN 0.194 nan 8.270 nan 0.000 0.411 101 L N 5.606 126.817 121.223 -0.019 0.000 1.957 101 L HA -0.351 3.989 4.340 -0.000 0.000 0.228 101 L C 1.878 178.744 176.870 -0.006 0.000 1.086 101 L CA 2.669 57.469 54.840 -0.067 0.000 0.796 101 L CB -0.623 41.380 42.059 -0.093 0.000 0.900 101 L HN 0.909 nan 8.230 nan 0.000 0.439 102 D N -0.905 119.517 120.400 0.037 0.000 2.157 102 D HA -0.350 4.290 4.640 -0.000 0.000 0.191 102 D C 1.788 178.146 176.300 0.096 0.000 1.004 102 D CA 2.138 56.182 54.000 0.073 0.000 0.854 102 D CB -1.066 39.782 40.800 0.081 0.000 0.936 102 D HN 0.691 nan 8.370 nan 0.000 0.446 103 N N 0.974 119.734 118.700 0.101 0.000 2.007 103 N HA -0.211 4.529 4.740 -0.000 0.000 0.197 103 N C 2.045 177.656 175.510 0.168 0.000 1.050 103 N CA 2.822 55.956 53.050 0.140 0.000 0.856 103 N CB -0.527 38.079 38.487 0.199 0.000 1.050 103 N HN 0.104 nan 8.380 nan 0.000 0.423 104 V N 0.052 120.026 119.914 0.099 0.000 2.252 104 V HA -0.331 3.789 4.120 -0.000 0.000 0.255 104 V C 2.460 178.525 176.094 -0.047 0.000 1.071 104 V CA 2.071 64.398 62.300 0.044 0.000 1.050 104 V CB -0.874 30.931 31.823 -0.029 0.000 0.654 104 V HN 0.333 nan 8.190 nan 0.000 0.448 105 V N -0.889 118.997 119.914 -0.046 0.000 2.222 105 V HA -0.394 3.726 4.120 -0.000 0.000 0.252 105 V C 2.158 178.180 176.094 -0.120 0.000 1.060 105 V CA 2.968 65.200 62.300 -0.114 0.000 1.027 105 V CB -0.849 31.038 31.823 0.107 0.000 0.644 105 V HN 0.738 nan 8.190 nan 0.000 0.448 106 Y N 0.835 121.092 120.300 -0.072 0.000 2.114 106 Y HA -0.284 4.266 4.550 -0.000 0.000 0.282 106 Y C 2.743 178.578 175.900 -0.108 0.000 1.165 106 Y CA 2.064 60.125 58.100 -0.065 0.000 1.148 106 Y CB -0.307 38.126 38.460 -0.044 0.000 0.972 106 Y HN 0.028 nan 8.280 nan 0.000 0.504 107 R N 0.046 120.577 120.500 0.053 0.000 2.117 107 R HA -0.148 4.192 4.340 -0.000 0.000 0.243 107 R C 0.802 176.941 176.300 -0.268 0.000 1.143 107 R CA 1.245 57.319 56.100 -0.044 0.000 0.968 107 R CB -0.752 29.633 30.300 0.142 0.000 0.863 107 R HN 0.355 nan 8.270 nan 0.000 0.444 108 L N 0.804 121.815 121.223 -0.352 0.000 2.956 108 L HA 0.248 4.588 4.340 -0.000 0.000 0.232 108 L C 0.650 177.194 176.870 -0.542 0.000 1.291 108 L CA 0.506 55.047 54.840 -0.498 0.000 1.122 108 L CB 0.136 41.796 42.059 -0.665 0.000 1.461 108 L HN 0.390 nan 8.230 nan 0.000 0.470 109 G N 0.927 109.528 108.800 -0.331 0.000 2.629 109 G HA2 -0.426 3.534 3.960 -0.000 0.000 0.313 109 G HA3 -0.426 3.534 3.960 -0.000 0.000 0.313 109 G C 0.797 175.726 174.900 0.049 0.000 1.217 109 G CA 0.474 45.492 45.100 -0.136 0.000 0.994 109 G HN 0.441 nan 8.290 nan 0.000 0.549 110 F N -1.047 118.852 119.950 -0.084 0.000 2.606 110 F HA -0.256 4.271 4.527 -0.000 0.000 0.633 110 F C 1.643 177.424 175.800 -0.031 0.000 0.489 110 F CA 2.374 60.346 58.000 -0.046 0.000 0.666 110 F CB -1.916 37.071 39.000 -0.022 0.000 1.591 110 F HN 1.924 nan 8.300 nan 0.000 0.255 111 A N -0.624 122.301 122.820 0.175 0.000 2.454 111 A HA 0.699 5.019 4.320 -0.000 0.000 0.302 111 A C 0.408 178.022 177.584 0.050 0.000 1.079 111 A CA 0.134 52.241 52.037 0.116 0.000 0.731 111 A CB 1.749 20.848 19.000 0.165 0.000 1.299 111 A HN 0.480 nan 8.150 nan 0.000 0.413 112 V N 1.310 121.257 119.914 0.056 0.000 2.307 112 V HA 0.070 4.190 4.120 -0.000 0.000 0.245 112 V C 0.986 177.159 176.094 0.132 0.000 1.045 112 V CA 2.819 65.134 62.300 0.025 0.000 1.024 112 V CB -0.100 31.741 31.823 0.031 0.000 0.651 112 V HN 1.492 nan 8.190 nan 0.000 0.449 113 S N -1.918 113.925 115.700 0.238 0.000 2.704 113 S HA 0.489 4.959 4.470 -0.000 0.000 0.296 113 S C 0.786 175.488 174.600 0.171 0.000 1.138 113 S CA -0.826 57.555 58.200 0.303 0.000 0.875 113 S CB 1.655 64.917 63.200 0.104 0.000 1.151 113 S HN 0.247 nan 8.310 nan 0.000 0.500 114 R N 1.124 121.432 120.500 -0.319 0.000 2.103 114 R HA -0.002 4.338 4.340 -0.000 0.000 0.234 114 R C 2.223 178.473 176.300 -0.082 0.000 1.132 114 R CA 1.824 57.698 56.100 -0.376 0.000 0.925 114 R CB -1.142 28.857 30.300 -0.502 0.000 0.842 114 R HN 0.730 nan 8.270 nan 0.000 0.430 115 R N 0.754 121.225 120.500 -0.049 0.000 2.276 115 R HA -0.210 4.130 4.340 -0.000 0.000 0.243 115 R C 2.211 178.537 176.300 0.044 0.000 1.161 115 R CA 1.410 57.520 56.100 0.017 0.000 1.007 115 R CB -0.207 30.112 30.300 0.031 0.000 0.867 115 R HN 0.493 nan 8.270 nan 0.000 0.472 116 Q N 0.128 119.963 119.800 0.058 0.000 2.107 116 Q HA 0.010 4.350 4.340 -0.000 0.000 0.195 116 Q C 2.124 178.180 176.000 0.094 0.000 0.964 116 Q CA 0.822 56.669 55.803 0.074 0.000 0.833 116 Q CB -0.031 28.759 28.738 0.086 0.000 0.910 116 Q HN 0.276 nan 8.270 nan 0.000 0.465 117 A N 1.438 124.333 122.820 0.125 0.000 2.009 117 A HA -0.301 4.019 4.320 -0.000 0.000 0.222 117 A C 2.063 179.715 177.584 0.114 0.000 1.175 117 A CA 1.935 54.058 52.037 0.144 0.000 0.651 117 A CB -0.724 18.380 19.000 0.174 0.000 0.815 117 A HN 0.419 nan 8.150 nan 0.000 0.459 118 R N -0.957 119.598 120.500 0.092 0.000 2.081 118 R HA -0.194 4.146 4.340 -0.000 0.000 0.235 118 R C 2.481 178.844 176.300 0.105 0.000 1.131 118 R CA 1.819 57.972 56.100 0.089 0.000 0.960 118 R CB -0.240 30.106 30.300 0.076 0.000 0.856 118 R HN 0.782 nan 8.270 nan 0.000 0.436 119 Q N 0.360 120.222 119.800 0.104 0.000 2.119 119 Q HA -0.105 4.235 4.340 -0.000 0.000 0.201 119 Q C 1.986 178.076 176.000 0.150 0.000 0.972 119 Q CA 1.212 57.100 55.803 0.142 0.000 0.847 119 Q CB -0.015 28.734 28.738 0.018 0.000 0.903 119 Q HN 0.386 nan 8.270 nan 0.000 0.433 120 L N -0.069 121.214 121.223 0.100 0.000 2.079 120 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 120 L C 2.250 179.173 176.870 0.088 0.000 1.081 120 L CA 0.927 55.837 54.840 0.116 0.000 0.752 120 L CB -0.503 41.660 42.059 0.173 0.000 0.896 120 L HN 0.196 nan 8.230 nan 0.000 0.433 121 V N -0.698 119.275 119.914 0.098 0.000 2.591 121 V HA -0.137 3.983 4.120 -0.000 0.000 0.249 121 V C 2.193 178.317 176.094 0.049 0.000 1.053 121 V CA 1.071 63.414 62.300 0.071 0.000 1.068 121 V CB -0.556 31.310 31.823 0.071 0.000 0.689 121 V HN 0.314 nan 8.190 nan 0.000 0.462 122 R N -0.797 119.753 120.500 0.083 0.000 2.346 122 R HA 0.075 4.415 4.340 -0.000 0.000 0.225 122 R C 1.406 177.598 176.300 -0.180 0.000 0.987 122 R CA 0.640 56.741 56.100 0.002 0.000 1.106 122 R CB -0.388 29.930 30.300 0.030 0.000 1.090 122 R HN 0.630 nan 8.270 nan 0.000 0.502 123 H N -3.646 115.322 119.070 -0.170 0.000 3.771 123 H HA 0.240 4.796 4.556 -0.000 0.000 0.260 123 H C 0.904 176.043 175.328 -0.315 0.000 1.158 123 H CA 0.581 56.458 56.048 -0.285 0.000 1.170 123 H CB 1.810 31.293 29.762 -0.465 0.000 1.539 123 H HN 0.359 nan 8.280 nan 0.000 0.634 124 G N 1.119 109.846 108.800 -0.123 0.000 2.436 124 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.204 124 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.204 124 G C 0.798 175.729 174.900 0.052 0.000 1.026 124 G CA 0.244 45.323 45.100 -0.035 0.000 0.658 124 G HN 0.375 nan 8.290 nan 0.000 0.499 125 H N 0.574 119.678 119.070 0.056 0.000 2.483 125 H HA -0.085 4.471 4.556 -0.000 0.000 0.292 125 H C 1.430 176.761 175.328 0.005 0.000 1.128 125 H CA 1.422 57.479 56.048 0.016 0.000 1.197 125 H CB -0.316 29.449 29.762 0.006 0.000 1.353 125 H HN 0.475 nan 8.280 nan 0.000 0.514 126 I N 0.264 120.919 120.570 0.141 0.000 2.566 126 I HA 0.239 4.409 4.170 -0.000 0.000 0.303 126 I C 0.382 176.538 176.117 0.066 0.000 0.983 126 I CA 0.059 61.423 61.300 0.107 0.000 1.235 126 I CB 1.812 39.880 38.000 0.114 0.000 1.386 126 I HN -0.079 nan 8.210 nan 0.000 0.494 127 T N 3.760 118.348 114.554 0.057 0.000 3.097 127 T HA 0.555 4.905 4.350 -0.000 0.000 0.332 127 T C -1.026 173.686 174.700 0.021 0.000 1.269 127 T CA -0.493 61.627 62.100 0.034 0.000 1.076 127 T CB 1.561 70.451 68.868 0.036 0.000 1.209 127 T HN 0.192 nan 8.240 nan 0.000 0.474 128 V N 2.183 122.094 119.914 -0.004 0.000 2.919 128 V HA 0.445 4.565 4.120 -0.000 0.000 0.316 128 V C 0.668 176.778 176.094 0.028 0.000 1.077 128 V CA -1.323 60.967 62.300 -0.016 0.000 0.977 128 V CB 1.565 33.322 31.823 -0.110 0.000 1.039 128 V HN 1.046 nan 8.190 nan 0.000 0.441 129 N N 2.788 121.511 118.700 0.039 0.000 3.024 129 N HA -0.231 4.509 4.740 -0.000 0.000 0.296 129 N C 0.919 176.459 175.510 0.049 0.000 1.053 129 N CA 0.728 53.808 53.050 0.051 0.000 0.866 129 N CB -0.488 38.038 38.487 0.066 0.000 0.929 129 N HN 1.214 nan 8.380 nan 0.000 0.619 130 G N 0.611 109.436 108.800 0.041 0.000 2.947 130 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.251 130 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.251 130 G C -0.222 174.702 174.900 0.040 0.000 1.481 130 G CA -0.181 44.942 45.100 0.038 0.000 1.006 130 G HN 0.479 nan 8.290 nan 0.000 0.561 131 R N 1.597 122.125 120.500 0.047 0.000 2.802 131 R HA 0.442 4.782 4.340 -0.000 0.000 0.264 131 R C 1.113 177.444 176.300 0.053 0.000 0.996 131 R CA 1.077 57.207 56.100 0.050 0.000 1.123 131 R CB -0.019 30.316 30.300 0.058 0.000 0.996 131 R HN 0.983 nan 8.270 nan 0.000 0.444 132 R N -0.527 120.002 120.500 0.050 0.000 2.596 132 R HA 0.710 5.050 4.340 -0.000 0.000 0.267 132 R C -0.965 175.373 176.300 0.063 0.000 1.026 132 R CA -0.827 55.301 56.100 0.047 0.000 1.087 132 R CB 0.850 31.176 30.300 0.043 0.000 1.132 132 R HN 0.254 nan 8.270 nan 0.000 0.531 133 V N 0.971 120.917 119.914 0.053 0.000 2.841 133 V HA 0.302 4.422 4.120 -0.000 0.000 0.310 133 V C -0.740 175.390 176.094 0.060 0.000 1.090 133 V CA -0.586 61.763 62.300 0.082 0.000 0.930 133 V CB 2.185 34.067 31.823 0.099 0.000 1.014 133 V HN 1.112 nan 8.190 nan 0.000 0.425 134 D N 2.258 122.700 120.400 0.068 0.000 2.599 134 D HA 0.102 4.742 4.640 -0.000 0.000 0.249 134 D C -0.522 175.812 176.300 0.057 0.000 1.313 134 D CA -0.210 53.817 54.000 0.044 0.000 0.815 134 D CB 0.841 41.647 40.800 0.010 0.000 1.077 134 D HN 0.213 nan 8.370 nan 0.000 0.492 135 L N 1.684 122.965 121.223 0.096 0.000 2.297 135 L HA 0.361 4.701 4.340 -0.000 0.000 0.277 135 L C -1.837 175.100 176.870 0.111 0.000 1.040 135 L CA -2.184 52.715 54.840 0.099 0.000 0.867 135 L CB 0.774 42.900 42.059 0.113 0.000 1.244 135 L HN -0.305 nan 8.230 nan 0.000 0.433 136 P HA -0.177 nan 4.420 nan 0.000 0.219 136 P C 1.359 178.708 177.300 0.081 0.000 1.144 136 P CA 1.300 64.446 63.100 0.077 0.000 0.806 136 P CB 0.340 32.083 31.700 0.072 0.000 0.771 137 S N -3.299 112.452 115.700 0.085 0.000 2.496 137 S HA -0.093 4.377 4.470 -0.000 0.000 0.224 137 S C 0.727 175.394 174.600 0.112 0.000 0.996 137 S CA -0.407 57.835 58.200 0.070 0.000 0.927 137 S CB -1.357 61.869 63.200 0.043 0.000 0.774 137 S HN 0.207 nan 8.310 nan 0.000 0.524 138 Y N 3.820 124.111 120.300 -0.015 0.000 2.802 138 Y HA 0.036 4.586 4.550 -0.000 0.000 0.333 138 Y C 0.345 176.215 175.900 -0.050 0.000 1.244 138 Y CA -0.638 57.448 58.100 -0.025 0.000 1.558 138 Y CB 0.350 38.803 38.460 -0.011 0.000 1.233 138 Y HN 0.146 nan 8.280 nan 0.000 0.547 139 R N 5.520 126.258 120.500 0.398 0.000 2.297 139 R HA 0.371 4.711 4.340 -0.000 0.000 0.308 139 R C -0.953 175.511 176.300 0.273 0.000 1.029 139 R CA -0.888 55.322 56.100 0.184 0.000 0.929 139 R CB 1.412 31.723 30.300 0.018 0.000 1.046 139 R HN 0.431 nan 8.270 nan 0.000 0.461 140 V N 3.983 123.882 119.914 -0.026 0.000 2.583 140 V HA 0.268 4.388 4.120 -0.000 0.000 0.287 140 V C 0.731 176.697 176.094 -0.214 0.000 1.051 140 V CA -0.348 61.844 62.300 -0.180 0.000 1.010 140 V CB 0.914 32.429 31.823 -0.513 0.000 0.988 140 V HN 0.663 nan 8.190 nan 0.000 0.478 141 R N 3.771 124.318 120.500 0.078 0.000 2.720 141 R HA 0.455 4.795 4.340 -0.000 0.000 0.272 141 R C -2.668 173.990 176.300 0.595 0.000 0.991 141 R CA -2.099 54.173 56.100 0.286 0.000 1.010 141 R CB 1.516 31.936 30.300 0.200 0.000 1.141 141 R HN 0.420 nan 8.270 nan 0.000 0.494 142 P HA -0.099 nan 4.420 nan 0.000 0.263 142 P C 0.255 177.650 177.300 0.159 0.000 1.175 142 P CA 1.212 64.432 63.100 0.200 0.000 0.761 142 P CB 0.391 32.130 31.700 0.065 0.000 0.794 143 G N 1.599 110.444 108.800 0.075 0.000 2.203 143 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.263 143 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.263 143 G C -0.431 174.540 174.900 0.117 0.000 1.012 143 G CA -0.200 44.943 45.100 0.072 0.000 0.749 143 G HN 0.526 nan 8.290 nan 0.000 0.512 144 D N 0.994 121.511 120.400 0.195 0.000 2.349 144 D HA 0.489 5.129 4.640 -0.000 0.000 0.232 144 D C 0.280 176.662 176.300 0.136 0.000 1.071 144 D CA -0.258 53.836 54.000 0.156 0.000 0.832 144 D CB 1.289 42.187 40.800 0.164 0.000 1.086 144 D HN 0.538 nan 8.370 nan 0.000 0.504 145 E N 1.467 121.719 120.200 0.086 0.000 2.227 145 E HA 0.370 4.720 4.350 -0.000 0.000 0.282 145 E C -0.129 176.505 176.600 0.058 0.000 1.015 145 E CA -0.721 55.721 56.400 0.070 0.000 0.823 145 E CB 1.309 31.045 29.700 0.060 0.000 1.081 145 E HN 0.212 nan 8.360 nan 0.000 0.396 146 I N 1.844 122.452 120.570 0.063 0.000 2.304 146 I HA 0.514 4.684 4.170 -0.000 0.000 0.291 146 I C -0.043 176.210 176.117 0.226 0.000 1.018 146 I CA -0.926 60.429 61.300 0.091 0.000 1.260 146 I CB 0.138 38.165 38.000 0.045 0.000 1.390 146 I HN 0.649 nan 8.210 nan 0.000 0.475 147 A N 6.668 129.588 122.820 0.165 0.000 2.355 147 A HA 0.742 5.062 4.320 -0.000 0.000 0.324 147 A C -0.281 177.329 177.584 0.043 0.000 1.117 147 A CA -0.573 51.539 52.037 0.125 0.000 0.785 147 A CB 1.351 20.385 19.000 0.057 0.000 1.254 147 A HN 0.416 nan 8.150 nan 0.000 0.453 148 V N 1.657 121.492 119.914 -0.130 0.000 2.775 148 V HA 0.450 4.570 4.120 -0.000 0.000 0.299 148 V C 1.243 177.281 176.094 -0.094 0.000 1.062 148 V CA 0.240 62.413 62.300 -0.212 0.000 1.063 148 V CB 0.916 32.482 31.823 -0.428 0.000 0.994 148 V HN 1.196 nan 8.190 nan 0.000 0.483 149 A N 3.226 126.020 122.820 -0.044 0.000 2.256 149 A HA 0.333 4.653 4.320 -0.000 0.000 0.276 149 A C 1.326 178.885 177.584 -0.041 0.000 1.259 149 A CA 0.451 52.482 52.037 -0.010 0.000 0.813 149 A CB 0.105 19.134 19.000 0.048 0.000 1.200 149 A HN 0.944 nan 8.150 nan 0.000 0.506 150 E N 0.123 120.310 120.200 -0.021 0.000 2.065 150 E HA -0.118 4.232 4.350 -0.000 0.000 0.191 150 E C 1.713 178.290 176.600 -0.039 0.000 0.960 150 E CA 1.349 57.728 56.400 -0.034 0.000 0.824 150 E CB -0.884 28.805 29.700 -0.018 0.000 0.793 150 E HN 0.678 nan 8.360 nan 0.000 0.459 151 K N 0.647 121.038 120.400 -0.014 0.000 2.242 151 K HA -0.143 4.177 4.320 -0.000 0.000 0.206 151 K C 1.894 178.458 176.600 -0.060 0.000 1.045 151 K CA 1.776 58.055 56.287 -0.013 0.000 0.930 151 K CB 0.019 32.537 32.500 0.030 0.000 0.726 151 K HN 0.123 nan 8.250 nan 0.000 0.462 152 S N -0.013 115.622 115.700 -0.109 0.000 2.441 152 S HA 0.068 4.538 4.470 -0.000 0.000 0.224 152 S C 1.454 175.935 174.600 -0.199 0.000 1.043 152 S CA 0.125 58.176 58.200 -0.248 0.000 0.948 152 S CB -0.059 62.880 63.200 -0.435 0.000 0.810 152 S HN 0.339 nan 8.310 nan 0.000 0.504 153 R N 2.597 123.004 120.500 -0.154 0.000 2.228 153 R HA -0.182 4.158 4.340 -0.000 0.000 0.264 153 R C 1.500 177.731 176.300 -0.115 0.000 1.179 153 R CA 1.706 57.723 56.100 -0.138 0.000 0.998 153 R CB -0.594 29.643 30.300 -0.106 0.000 0.885 153 R HN 0.526 nan 8.270 nan 0.000 0.466 154 N N 0.803 119.444 118.700 -0.098 0.000 2.322 154 N HA -0.020 4.720 4.740 -0.000 0.000 0.194 154 N C 0.035 175.496 175.510 -0.082 0.000 1.126 154 N CA 0.117 53.121 53.050 -0.077 0.000 0.845 154 N CB 0.155 38.608 38.487 -0.057 0.000 0.976 154 N HN 0.138 nan 8.380 nan 0.000 0.475 155 L N 1.413 122.568 121.223 -0.113 0.000 2.380 155 L HA 0.103 4.443 4.340 -0.000 0.000 0.273 155 L C 1.485 178.301 176.870 -0.090 0.000 1.138 155 L CA -0.312 54.461 54.840 -0.112 0.000 0.832 155 L CB 0.831 42.785 42.059 -0.174 0.000 1.124 155 L HN 0.120 nan 8.230 nan 0.000 0.454 156 E N 2.403 122.563 120.200 -0.066 0.000 2.086 156 E HA -0.298 4.052 4.350 -0.000 0.000 0.205 156 E C 1.788 178.357 176.600 -0.052 0.000 1.027 156 E CA 1.425 57.796 56.400 -0.049 0.000 0.830 156 E CB -0.147 29.532 29.700 -0.036 0.000 0.751 156 E HN 0.502 nan 8.360 nan 0.000 0.456 157 L N 0.764 121.952 121.223 -0.059 0.000 1.994 157 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 157 L C 2.348 179.179 176.870 -0.065 0.000 1.071 157 L CA 1.248 56.057 54.840 -0.052 0.000 0.745 157 L CB -0.591 41.439 42.059 -0.048 0.000 0.892 157 L HN 0.202 nan 8.230 nan 0.000 0.431 158 I N -0.550 119.957 120.570 -0.104 0.000 2.300 158 I HA -0.290 3.880 4.170 -0.000 0.000 0.252 158 I C 2.462 178.520 176.117 -0.099 0.000 1.119 158 I CA 1.208 62.431 61.300 -0.128 0.000 1.384 158 I CB -1.232 36.657 38.000 -0.186 0.000 1.062 158 I HN 0.344 nan 8.210 nan 0.000 0.426 159 R N 1.396 121.849 120.500 -0.078 0.000 2.213 159 R HA -0.160 4.180 4.340 -0.000 0.000 0.198 159 R C 2.145 178.421 176.300 -0.040 0.000 1.047 159 R CA 1.384 57.449 56.100 -0.058 0.000 0.951 159 R CB -1.221 29.051 30.300 -0.048 0.000 0.730 159 R HN 0.441 nan 8.270 nan 0.000 0.493 160 Q N 1.073 120.855 119.800 -0.029 0.000 2.146 160 Q HA -0.266 4.074 4.340 -0.000 0.000 0.217 160 Q C 1.779 177.771 176.000 -0.012 0.000 1.023 160 Q CA 2.150 57.943 55.803 -0.017 0.000 0.903 160 Q CB -0.582 28.149 28.738 -0.011 0.000 0.990 160 Q HN 0.409 nan 8.270 nan 0.000 0.413 161 N N 0.334 119.026 118.700 -0.013 0.000 2.069 161 N HA -0.143 4.597 4.740 -0.000 0.000 0.191 161 N C 1.653 177.168 175.510 0.008 0.000 1.031 161 N CA 1.125 54.174 53.050 -0.001 0.000 0.852 161 N CB -0.324 38.166 38.487 0.007 0.000 1.018 161 N HN 0.234 nan 8.380 nan 0.000 0.423 162 L N 1.668 122.887 121.223 -0.006 0.000 2.376 162 L HA -0.051 4.289 4.340 -0.000 0.000 0.219 162 L C 1.662 178.533 176.870 0.001 0.000 1.133 162 L CA 1.403 56.246 54.840 0.004 0.000 0.816 162 L CB -0.520 41.506 42.059 -0.054 0.000 0.933 162 L HN 0.013 nan 8.230 nan 0.000 0.449 163 E N 0.321 120.515 120.200 -0.009 0.000 2.107 163 E HA -0.037 4.313 4.350 -0.000 0.000 0.191 163 E C 2.056 178.652 176.600 -0.007 0.000 0.982 163 E CA 1.117 57.511 56.400 -0.010 0.000 0.809 163 E CB -0.114 29.579 29.700 -0.012 0.000 0.756 163 E HN 0.448 nan 8.360 nan 0.000 0.459 164 A N 0.258 123.074 122.820 -0.007 0.000 2.272 164 A HA -0.170 4.150 4.320 -0.000 0.000 0.213 164 A C 1.674 179.246 177.584 -0.019 0.000 1.183 164 A CA 1.029 53.060 52.037 -0.010 0.000 0.719 164 A CB -0.444 18.546 19.000 -0.017 0.000 0.771 164 A HN 0.177 nan 8.150 nan 0.000 0.484 165 M N -0.256 119.335 119.600 -0.015 0.000 2.299 165 M HA 0.069 4.549 4.480 -0.000 0.000 0.264 165 M C 0.331 176.619 176.300 -0.021 0.000 1.095 165 M CA 0.633 55.920 55.300 -0.022 0.000 1.165 165 M CB -0.937 31.660 32.600 -0.006 0.000 1.349 165 M HN 0.099 nan 8.290 nan 0.000 0.446 166 K N 2.163 122.555 120.400 -0.014 0.000 2.364 166 K HA 0.029 4.349 4.320 -0.000 0.000 0.265 166 K C 1.168 177.758 176.600 -0.015 0.000 1.189 166 K CA 1.073 57.352 56.287 -0.014 0.000 1.224 166 K CB -0.931 31.562 32.500 -0.011 0.000 0.813 166 K HN 0.661 nan 8.250 nan 0.000 0.490 167 G N 3.146 111.935 108.800 -0.018 0.000 3.642 167 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.205 167 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.205 167 G C -0.132 174.754 174.900 -0.023 0.000 1.526 167 G CA -0.445 44.644 45.100 -0.018 0.000 1.097 167 G HN 0.492 nan 8.290 nan 0.000 0.596 168 R N 1.800 122.284 120.500 -0.027 0.000 2.734 168 R HA 0.659 4.999 4.340 -0.000 0.000 0.266 168 R C 0.349 176.619 176.300 -0.051 0.000 1.044 168 R CA 0.480 56.558 56.100 -0.035 0.000 1.128 168 R CB 0.345 30.621 30.300 -0.040 0.000 1.010 168 R HN 0.565 nan 8.270 nan 0.000 0.461 169 K N 0.171 120.535 120.400 -0.059 0.000 2.221 169 K HA 0.493 4.813 4.320 -0.000 0.000 0.243 169 K C -0.585 175.943 176.600 -0.120 0.000 0.968 169 K CA -0.901 55.339 56.287 -0.078 0.000 0.846 169 K CB 1.682 34.144 32.500 -0.063 0.000 1.141 169 K HN 0.146 nan 8.250 nan 0.000 0.434 170 V N 0.745 120.561 119.914 -0.163 0.000 3.214 170 V HA 0.292 4.412 4.120 -0.000 0.000 0.306 170 V C 0.875 176.763 176.094 -0.344 0.000 1.078 170 V CA -0.801 61.343 62.300 -0.260 0.000 1.077 170 V CB 1.162 32.807 31.823 -0.297 0.000 1.121 170 V HN 0.897 nan 8.190 nan 0.000 0.468 171 G N 1.109 109.550 108.800 -0.598 0.000 2.305 171 G HA2 0.199 4.159 3.960 -0.000 0.000 0.243 171 G HA3 0.199 4.159 3.960 -0.000 0.000 0.243 171 G C -1.930 172.476 174.900 -0.823 0.000 1.288 171 G CA -0.690 43.847 45.100 -0.938 0.000 0.901 171 G HN 0.688 nan 8.290 nan 0.000 0.516 172 P HA -0.064 nan 4.420 nan 0.000 0.303 172 P C -0.050 177.385 177.300 0.224 0.000 1.438 172 P CA 0.925 64.072 63.100 0.078 0.000 0.737 172 P CB -0.533 31.289 31.700 0.204 0.000 1.402 173 W N -3.006 118.277 121.300 -0.028 0.000 1.197 173 W HA 0.371 5.031 4.660 -0.000 0.000 0.197 173 W C -1.382 175.102 176.519 -0.059 0.000 0.758 173 W CA -0.390 56.914 57.345 -0.070 0.000 1.092 173 W CB -0.285 29.137 29.460 -0.063 0.000 0.854 173 W HN -0.317 nan 8.180 nan 0.000 0.413 174 L N 2.598 123.506 121.223 -0.525 0.000 2.445 174 L HA 0.707 5.047 4.340 -0.000 0.000 0.262 174 L C 0.418 177.126 176.870 -0.270 0.000 0.974 174 L CA -0.892 53.706 54.840 -0.404 0.000 0.822 174 L CB 2.304 44.005 42.059 -0.597 0.000 1.339 174 L HN 0.089 nan 8.230 nan 0.000 0.409 175 S N 1.673 117.277 115.700 -0.161 0.000 2.753 175 S HA 0.915 5.385 4.470 -0.000 0.000 0.302 175 S C -0.902 173.640 174.600 -0.097 0.000 1.104 175 S CA -0.808 57.325 58.200 -0.112 0.000 0.968 175 S CB 2.317 65.479 63.200 -0.064 0.000 1.278 175 S HN 0.462 nan 8.310 nan 0.000 0.549 176 L N 0.835 122.025 121.223 -0.055 0.000 2.949 176 L HA 0.384 4.724 4.340 -0.000 0.000 0.258 176 L C -2.000 174.871 176.870 0.003 0.000 0.941 176 L CA -0.107 54.719 54.840 -0.024 0.000 1.053 176 L CB 1.851 43.882 42.059 -0.047 0.000 1.550 176 L HN 0.911 nan 8.230 nan 0.000 0.493 177 D N 4.416 124.832 120.400 0.028 0.000 2.524 177 D HA 0.173 4.813 4.640 -0.000 0.000 0.222 177 D C 1.207 177.526 176.300 0.033 0.000 1.142 177 D CA -0.025 53.988 54.000 0.021 0.000 0.973 177 D CB 1.030 41.843 40.800 0.021 0.000 1.025 177 D HN 0.468 nan 8.370 nan 0.000 0.519 178 V N 3.446 123.375 119.914 0.026 0.000 2.317 178 V HA -0.320 3.800 4.120 -0.000 0.000 0.251 178 V C 2.038 178.136 176.094 0.006 0.000 1.065 178 V CA 1.981 64.298 62.300 0.029 0.000 1.049 178 V CB -0.469 31.361 31.823 0.012 0.000 0.651 178 V HN 0.518 nan 8.190 nan 0.000 0.450 179 E N 0.695 120.893 120.200 -0.004 0.000 2.158 179 E HA 0.023 4.373 4.350 -0.000 0.000 0.191 179 E C 2.015 178.601 176.600 -0.023 0.000 0.982 179 E CA 0.971 57.361 56.400 -0.017 0.000 0.823 179 E CB -0.324 29.368 29.700 -0.014 0.000 0.766 179 E HN 0.598 nan 8.360 nan 0.000 0.468 180 G N 0.609 109.403 108.800 -0.011 0.000 3.605 180 G HA2 0.206 4.166 3.960 -0.000 0.000 0.277 180 G HA3 0.206 4.166 3.960 -0.000 0.000 0.277 180 G C -0.105 174.791 174.900 -0.006 0.000 1.093 180 G CA -0.596 44.496 45.100 -0.013 0.000 0.821 180 G HN -0.007 nan 8.290 nan 0.000 0.532 181 M N 0.257 119.853 119.600 -0.006 0.000 3.632 181 M HA -0.241 4.239 4.480 -0.000 0.000 0.160 181 M C 1.083 177.449 176.300 0.111 0.000 1.466 181 M CA 0.887 56.201 55.300 0.023 0.000 0.970 181 M CB -0.694 31.782 32.600 -0.207 0.000 1.315 181 M HN 0.360 nan 8.290 nan 0.000 0.483 182 K N 0.849 121.340 120.400 0.151 0.000 2.639 182 K HA 0.586 4.906 4.320 -0.000 0.000 0.242 182 K C 0.704 177.379 176.600 0.126 0.000 1.386 182 K CA 0.027 56.394 56.287 0.133 0.000 0.780 182 K CB 0.482 33.021 32.500 0.066 0.000 1.790 182 K HN 0.757 nan 8.250 nan 0.000 0.369 183 G N 3.193 112.028 108.800 0.058 0.000 3.188 183 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.683 183 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.683 183 G C -0.841 174.066 174.900 0.012 0.000 1.164 183 G CA 0.067 45.169 45.100 0.004 0.000 1.059 183 G HN 0.206 nan 8.290 nan 0.000 0.570 184 K N 0.559 120.963 120.400 0.006 0.000 2.288 184 K HA 0.666 4.986 4.320 -0.000 0.000 0.234 184 K C -0.463 176.197 176.600 0.100 0.000 1.037 184 K CA -0.901 55.418 56.287 0.054 0.000 0.914 184 K CB 1.244 33.768 32.500 0.041 0.000 1.197 184 K HN 0.436 nan 8.250 nan 0.000 0.471 185 F N 2.640 122.597 119.950 0.012 0.000 2.300 185 F HA 0.247 4.774 4.527 -0.000 0.000 0.364 185 F C 0.320 176.179 175.800 0.097 0.000 1.090 185 F CA -0.706 57.336 58.000 0.070 0.000 1.200 185 F CB -0.276 38.776 39.000 0.086 0.000 1.493 185 F HN 0.402 nan 8.300 nan 0.000 0.518 186 L N 3.451 124.526 121.223 -0.247 0.000 2.275 186 L HA 0.038 4.378 4.340 -0.000 0.000 0.215 186 L C 1.067 177.680 176.870 -0.428 0.000 1.119 186 L CA 0.796 55.484 54.840 -0.254 0.000 0.790 186 L CB -0.371 41.625 42.059 -0.105 0.000 0.919 186 L HN 0.606 nan 8.230 nan 0.000 0.443 187 R N -0.375 119.649 120.500 -0.793 0.000 4.106 187 R HA 0.069 4.409 4.340 -0.000 0.000 0.252 187 R C -1.423 174.614 176.300 -0.439 0.000 0.977 187 R CA -0.733 54.966 56.100 -0.669 0.000 1.118 187 R CB 0.529 30.695 30.300 -0.225 0.000 1.237 187 R HN -0.003 nan 8.270 nan 0.000 0.587 188 L N 6.364 127.523 121.223 -0.107 0.000 2.737 188 L HA 0.091 4.431 4.340 -0.000 0.000 0.275 188 L C -1.589 175.157 176.870 -0.207 0.000 1.179 188 L CA -0.558 54.362 54.840 0.133 0.000 0.970 188 L CB 0.383 42.514 42.059 0.120 0.000 1.268 188 L HN 0.488 nan 8.230 nan 0.000 0.485 189 P HA -0.098 nan 4.420 nan 0.000 0.275 189 P C -1.229 175.792 177.300 -0.465 0.000 1.271 189 P CA 0.042 62.529 63.100 -1.021 0.000 0.861 189 P CB 0.404 31.174 31.700 -1.551 0.000 1.071 190 D N -2.842 117.317 120.400 -0.402 0.000 2.575 190 D HA 0.251 4.891 4.640 -0.000 0.000 0.236 190 D C 1.164 177.389 176.300 -0.124 0.000 1.075 190 D CA -0.789 53.101 54.000 -0.182 0.000 0.860 190 D CB 1.348 42.089 40.800 -0.099 0.000 1.475 190 D HN 0.065 nan 8.370 nan 0.000 0.474 191 R N 1.989 122.452 120.500 -0.063 0.000 2.191 191 R HA -0.273 4.067 4.340 -0.000 0.000 0.248 191 R C 1.311 177.607 176.300 -0.008 0.000 1.127 191 R CA 2.508 58.595 56.100 -0.021 0.000 0.943 191 R CB -0.583 29.716 30.300 -0.001 0.000 0.891 191 R HN 0.610 nan 8.270 nan 0.000 0.439 192 E N -0.004 120.195 120.200 -0.003 0.000 2.106 192 E HA -0.114 4.236 4.350 -0.000 0.000 0.192 192 E C 1.637 178.256 176.600 0.032 0.000 0.984 192 E CA 1.579 57.990 56.400 0.019 0.000 0.806 192 E CB -0.195 29.519 29.700 0.022 0.000 0.750 192 E HN 0.447 nan 8.360 nan 0.000 0.458 193 D N -0.069 120.339 120.400 0.014 0.000 2.092 193 D HA -0.143 4.497 4.640 -0.000 0.000 0.193 193 D C 0.235 176.581 176.300 0.077 0.000 0.994 193 D CA 0.725 54.764 54.000 0.064 0.000 0.828 193 D CB -0.154 40.632 40.800 -0.023 0.000 0.963 193 D HN 0.123 nan 8.370 nan 0.000 0.450 194 L N 1.488 122.710 121.223 -0.001 0.000 2.536 194 L HA 0.204 4.544 4.340 -0.000 0.000 0.282 194 L C 0.400 177.315 176.870 0.074 0.000 1.174 194 L CA -0.287 54.582 54.840 0.049 0.000 0.989 194 L CB -0.831 41.236 42.059 0.014 0.000 1.311 194 L HN -0.134 nan 8.230 nan 0.000 0.455 195 A N 5.375 128.252 122.820 0.096 0.000 2.990 195 A HA 0.454 4.774 4.320 -0.000 0.000 0.282 195 A C 0.049 177.691 177.584 0.098 0.000 1.688 195 A CA -0.314 51.775 52.037 0.086 0.000 1.391 195 A CB -0.481 18.570 19.000 0.085 0.000 1.112 195 A HN 0.492 nan 8.150 nan 0.000 0.588 196 L N 2.842 124.124 121.223 0.098 0.000 2.325 196 L HA 0.449 4.789 4.340 -0.000 0.000 0.278 196 L C -1.423 175.500 176.870 0.090 0.000 1.023 196 L CA -1.484 53.422 54.840 0.111 0.000 0.811 196 L CB 1.360 43.503 42.059 0.140 0.000 1.249 196 L HN 0.332 nan 8.230 nan 0.000 0.431 197 P HA 0.018 nan 4.420 nan 0.000 0.286 197 P C -0.411 176.914 177.300 0.042 0.000 1.577 197 P CA 0.341 63.476 63.100 0.059 0.000 0.805 197 P CB 0.022 31.756 31.700 0.057 0.000 1.706 198 V N 1.558 121.503 119.914 0.053 0.000 2.495 198 V HA 0.244 4.364 4.120 -0.000 0.000 0.298 198 V C 0.380 176.489 176.094 0.025 0.000 1.031 198 V CA -0.748 61.575 62.300 0.038 0.000 0.871 198 V CB 1.958 33.825 31.823 0.072 0.000 0.988 198 V HN 0.084 nan 8.190 nan 0.000 0.432 199 N N 4.353 123.052 118.700 -0.001 0.000 2.767 199 N HA 0.073 4.813 4.740 -0.000 0.000 0.238 199 N C 1.331 176.829 175.510 -0.019 0.000 1.083 199 N CA -0.279 52.766 53.050 -0.008 0.000 0.964 199 N CB 0.939 39.413 38.487 -0.023 0.000 1.252 199 N HN 0.812 nan 8.380 nan 0.000 0.512 200 E N 3.030 123.230 120.200 0.001 0.000 2.048 200 E HA -0.285 4.065 4.350 -0.000 0.000 0.202 200 E C 0.668 177.246 176.600 -0.036 0.000 1.021 200 E CA 1.381 57.775 56.400 -0.011 0.000 0.825 200 E CB -0.489 29.227 29.700 0.027 0.000 0.756 200 E HN 0.539 nan 8.360 nan 0.000 0.454 201 Q N 0.384 120.178 119.800 -0.011 0.000 2.404 201 Q HA -0.118 4.222 4.340 -0.000 0.000 0.214 201 Q C 2.381 178.367 176.000 -0.024 0.000 0.992 201 Q CA 1.103 56.903 55.803 -0.006 0.000 0.899 201 Q CB -0.188 28.554 28.738 0.005 0.000 0.921 201 Q HN 0.467 nan 8.270 nan 0.000 0.453 202 L N -1.062 120.132 121.223 -0.049 0.000 2.130 202 L HA -0.083 4.257 4.340 -0.000 0.000 0.200 202 L C 2.321 179.123 176.870 -0.114 0.000 1.075 202 L CA 0.402 55.203 54.840 -0.065 0.000 0.768 202 L CB -0.403 41.611 42.059 -0.076 0.000 0.933 202 L HN -0.008 nan 8.230 nan 0.000 0.451 203 V N 0.937 120.747 119.914 -0.173 0.000 2.370 203 V HA -0.340 3.780 4.120 -0.000 0.000 0.252 203 V C 2.343 178.204 176.094 -0.388 0.000 1.068 203 V CA 1.916 64.034 62.300 -0.304 0.000 1.061 203 V CB -0.582 31.074 31.823 -0.277 0.000 0.656 203 V HN 0.323 nan 8.190 nan 0.000 0.455 204 I N 0.038 120.462 120.570 -0.243 0.000 2.076 204 I HA -0.271 3.899 4.170 -0.000 0.000 0.237 204 I C 2.545 178.633 176.117 -0.049 0.000 1.059 204 I CA 1.967 63.187 61.300 -0.133 0.000 1.317 204 I CB -0.765 37.260 38.000 0.041 0.000 1.037 204 I HN 0.288 nan 8.210 nan 0.000 0.398 205 E N 0.508 120.701 120.200 -0.012 0.000 2.253 205 E HA -0.296 4.054 4.350 -0.000 0.000 0.202 205 E C 1.992 178.603 176.600 0.019 0.000 1.014 205 E CA 1.568 57.982 56.400 0.022 0.000 0.823 205 E CB -0.365 29.348 29.700 0.021 0.000 0.736 205 E HN 0.476 nan 8.360 nan 0.000 0.478 206 F N -0.191 119.625 119.950 -0.223 0.000 2.451 206 F HA -0.153 4.374 4.527 -0.000 0.000 0.299 206 F C 1.146 176.875 175.800 -0.118 0.000 1.101 206 F CA 1.125 58.970 58.000 -0.259 0.000 1.436 206 F CB 0.025 38.711 39.000 -0.524 0.000 1.074 206 F HN 0.022 nan 8.300 nan 0.000 0.553 207 Y N -1.718 118.481 120.300 -0.168 0.000 2.458 207 Y HA 0.095 4.645 4.550 -0.000 0.000 0.256 207 Y C 2.176 178.054 175.900 -0.036 0.000 1.159 207 Y CA -0.081 57.925 58.100 -0.157 0.000 1.261 207 Y CB 0.133 38.608 38.460 0.026 0.000 1.119 207 Y HN -0.087 nan 8.280 nan 0.000 0.524 208 S N -0.204 115.561 115.700 0.109 0.000 2.446 208 S HA 0.064 4.534 4.470 -0.000 0.000 0.225 208 S C 0.929 175.540 174.600 0.018 0.000 1.016 208 S CA 0.588 58.834 58.200 0.077 0.000 0.943 208 S CB 0.179 63.417 63.200 0.064 0.000 0.786 208 S HN 0.285 nan 8.310 nan 0.000 0.508 209 R N 0.000 120.482 120.500 -0.030 0.000 2.786 209 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 209 R CA 0.000 56.062 56.100 -0.064 0.000 0.921 209 R CB 0.000 30.281 30.300 -0.032 0.000 0.687 209 R HN 0.000 nan 8.270 nan 0.000 0.535