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 2wrn_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 0.000 174.939 174.900 0.066 0.000 0.946 2 G CA 0.000 45.128 45.100 0.047 0.000 0.502 3 R N 1.389 121.941 120.500 0.087 0.000 1.232 3 R HA -0.271 4.069 4.340 -0.000 0.000 0.171 3 R C 0.754 177.158 176.300 0.173 0.000 0.466 3 R CA 1.352 57.524 56.100 0.121 0.000 0.275 3 R CB -2.441 27.919 30.300 0.100 0.000 1.664 3 R HN 1.948 nan 8.270 nan 0.000 0.583 4 Y N -0.037 120.279 120.300 0.027 0.000 2.756 4 Y HA -0.475 4.075 4.550 -0.000 0.000 0.475 4 Y C 0.786 176.697 175.900 0.019 0.000 1.097 4 Y CA 1.917 60.029 58.100 0.020 0.000 2.884 4 Y CB -0.862 37.607 38.460 0.015 0.000 1.110 4 Y HN 0.635 nan 8.280 nan 0.000 0.608 5 I N 0.302 120.620 120.570 -0.419 0.000 7.253 5 I HA 0.106 4.276 4.170 -0.000 0.000 0.126 5 I C 0.104 175.694 176.117 -0.878 0.000 1.837 5 I CA 1.021 62.058 61.300 -0.439 0.000 2.037 5 I CB -1.324 36.531 38.000 -0.242 0.000 3.621 5 I HN 1.410 nan 8.210 nan 0.000 0.169 6 G N 5.417 113.856 108.800 -0.602 0.000 2.356 6 G HA2 0.295 4.255 3.960 -0.000 0.000 0.288 6 G HA3 0.295 4.255 3.960 -0.000 0.000 0.288 6 G C -3.250 171.710 174.900 0.100 0.000 1.302 6 G CA -0.886 43.981 45.100 -0.388 0.000 0.887 6 G HN 0.249 nan 8.290 nan 0.000 0.521 7 P HA 0.169 nan 4.420 nan 0.000 0.253 7 P C 1.008 178.473 177.300 0.275 0.000 1.159 7 P CA 0.877 64.094 63.100 0.196 0.000 0.779 7 P CB 0.514 32.306 31.700 0.153 0.000 0.745 8 V N 0.532 120.553 119.914 0.178 0.000 3.556 8 V HA 0.156 4.276 4.120 -0.000 0.000 0.287 8 V C 0.985 177.095 176.094 0.027 0.000 1.422 8 V CA 0.524 62.889 62.300 0.109 0.000 1.038 8 V CB -0.020 31.881 31.823 0.131 0.000 0.850 8 V HN 0.430 nan 8.190 nan 0.000 0.437 9 C N 1.005 120.323 119.300 0.031 0.000 2.492 9 C HA 0.460 4.920 4.460 -0.000 0.000 0.317 9 C C 2.043 177.028 174.990 -0.008 0.000 1.347 9 C CA 0.384 59.401 59.018 -0.002 0.000 1.759 9 C CB -1.518 26.227 27.740 0.007 0.000 2.127 9 C HN 0.672 nan 8.230 nan 0.000 0.579 10 R N -0.558 119.941 120.500 -0.002 0.000 2.316 10 R HA 0.252 4.592 4.340 -0.000 0.000 0.201 10 R C 1.424 177.707 176.300 -0.029 0.000 0.888 10 R CA 0.395 56.496 56.100 0.001 0.000 1.041 10 R CB 0.123 30.437 30.300 0.024 0.000 1.115 10 R HN 0.449 nan 8.270 nan 0.000 0.559 11 L N -0.232 120.956 121.223 -0.058 0.000 2.529 11 L HA 0.055 4.395 4.340 -0.000 0.000 0.223 11 L C 1.939 178.758 176.870 -0.085 0.000 1.113 11 L CA -0.044 54.743 54.840 -0.088 0.000 0.861 11 L CB -0.078 41.902 42.059 -0.132 0.000 1.012 11 L HN 0.250 nan 8.230 nan 0.000 0.461 12 C N 0.463 119.714 119.300 -0.082 0.000 2.413 12 C HA -0.108 4.352 4.460 -0.000 0.000 0.277 12 C C 2.295 177.226 174.990 -0.099 0.000 1.265 12 C CA 0.637 59.587 59.018 -0.113 0.000 1.752 12 C CB -0.705 26.963 27.740 -0.120 0.000 1.998 12 C HN 0.417 nan 8.230 nan 0.000 0.489 13 R N -0.441 120.018 120.500 -0.068 0.000 2.562 13 R HA 0.386 4.726 4.340 -0.000 0.000 0.217 13 R C 1.339 177.619 176.300 -0.033 0.000 1.234 13 R CA -0.377 55.697 56.100 -0.042 0.000 1.027 13 R CB -0.190 30.109 30.300 -0.002 0.000 1.525 13 R HN 0.080 nan 8.270 nan 0.000 0.527 14 R N 0.399 120.899 120.500 -0.000 0.000 1.215 14 R HA -0.293 4.047 4.340 -0.000 0.000 0.022 14 R C 1.331 177.606 176.300 -0.042 0.000 0.960 14 R CA 2.618 58.707 56.100 -0.018 0.000 1.900 14 R CB -1.856 28.419 30.300 -0.041 0.000 0.218 14 R HN 0.723 nan 8.270 nan 0.000 0.703 15 E N 0.368 120.529 120.200 -0.065 0.000 2.418 15 E HA 0.216 4.566 4.350 -0.000 0.000 0.197 15 E C 1.313 177.876 176.600 -0.060 0.000 1.026 15 E CA 1.412 57.766 56.400 -0.076 0.000 0.862 15 E CB -0.472 29.174 29.700 -0.090 0.000 0.799 15 E HN 0.745 nan 8.360 nan 0.000 0.518 16 G N 0.106 108.875 108.800 -0.051 0.000 2.219 16 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.271 16 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.271 16 G C 0.287 175.154 174.900 -0.055 0.000 0.991 16 G CA 0.809 45.882 45.100 -0.045 0.000 0.685 16 G HN 0.223 nan 8.290 nan 0.000 0.531 17 V N 1.003 120.880 119.914 -0.062 0.000 2.220 17 V HA 0.339 4.459 4.120 -0.000 0.000 0.265 17 V C 0.857 176.897 176.094 -0.089 0.000 1.078 17 V CA -0.537 61.730 62.300 -0.056 0.000 0.872 17 V CB 0.951 32.752 31.823 -0.036 0.000 1.121 17 V HN 0.558 nan 8.190 nan 0.000 0.460 18 K N 3.261 123.584 120.400 -0.128 0.000 2.435 18 K HA -0.141 4.179 4.320 -0.000 0.000 0.249 18 K C -1.067 175.303 176.600 -0.384 0.000 1.037 18 K CA 0.843 56.981 56.287 -0.249 0.000 1.129 18 K CB 0.045 32.395 32.500 -0.251 0.000 0.737 18 K HN 0.466 nan 8.250 nan 0.000 0.462 19 L N 5.041 125.990 121.223 -0.457 0.000 2.354 19 L HA 0.402 4.742 4.340 -0.000 0.000 0.264 19 L C -1.138 175.465 176.870 -0.445 0.000 1.008 19 L CA -0.536 54.066 54.840 -0.397 0.000 0.819 19 L CB 1.671 43.643 42.059 -0.145 0.000 1.339 19 L HN 0.493 nan 8.230 nan 0.000 0.420 20 Y N 1.528 121.822 120.300 -0.009 0.000 2.511 20 Y HA 0.429 4.979 4.550 -0.000 0.000 0.356 20 Y C 0.564 176.439 175.900 -0.041 0.000 1.002 20 Y CA -0.584 57.517 58.100 0.002 0.000 1.127 20 Y CB 0.005 38.479 38.460 0.024 0.000 1.137 20 Y HN 0.381 nan 8.280 nan 0.000 0.652 21 L N 0.270 121.537 121.223 0.074 0.000 2.558 21 L HA 0.104 4.443 4.340 -0.000 0.000 0.225 21 L C 1.833 178.725 176.870 0.037 0.000 1.128 21 L CA 0.779 55.625 54.840 0.011 0.000 0.868 21 L CB 0.185 42.238 42.059 -0.010 0.000 1.006 21 L HN 0.380 nan 8.230 nan 0.000 0.454 22 K N -0.253 120.191 120.400 0.074 0.000 2.374 22 K HA 0.163 4.483 4.320 -0.000 0.000 0.196 22 K C 1.204 177.858 176.600 0.090 0.000 1.023 22 K CA 0.490 56.822 56.287 0.075 0.000 1.103 22 K CB 0.738 33.281 32.500 0.072 0.000 0.848 22 K HN 0.310 nan 8.250 nan 0.000 0.528 23 G N 2.096 110.960 108.800 0.107 0.000 2.543 23 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.286 23 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.286 23 G C 0.798 175.763 174.900 0.108 0.000 1.153 23 G CA 0.444 45.588 45.100 0.074 0.000 0.968 23 G HN 0.288 nan 8.290 nan 0.000 0.544 24 E N 0.437 120.696 120.200 0.098 0.000 2.170 24 E HA -0.310 4.040 4.350 -0.000 0.000 0.229 24 E C 2.546 179.263 176.600 0.196 0.000 1.074 24 E CA 2.535 59.026 56.400 0.152 0.000 0.930 24 E CB -0.315 29.444 29.700 0.098 0.000 0.806 24 E HN 0.554 nan 8.360 nan 0.000 0.478 25 R N -0.440 120.146 120.500 0.142 0.000 2.062 25 R HA -0.051 4.289 4.340 -0.000 0.000 0.229 25 R C 2.635 179.032 176.300 0.162 0.000 1.128 25 R CA 1.414 57.589 56.100 0.126 0.000 0.960 25 R CB -0.642 29.707 30.300 0.082 0.000 0.855 25 R HN 0.250 nan 8.270 nan 0.000 0.432 26 C N 0.188 119.595 119.300 0.177 0.000 2.421 26 C HA -0.109 4.351 4.460 -0.000 0.000 0.296 26 C C 1.786 177.022 174.990 0.410 0.000 1.470 26 C CA 0.537 59.674 59.018 0.197 0.000 1.779 26 C CB -1.270 26.583 27.740 0.188 0.000 1.715 26 C HN 0.544 nan 8.230 nan 0.000 0.564 27 Y N -0.645 119.788 120.300 0.223 0.000 2.467 27 Y HA 0.185 4.735 4.550 -0.000 0.000 0.250 27 Y C 1.546 177.522 175.900 0.126 0.000 1.155 27 Y CA -0.312 57.926 58.100 0.229 0.000 1.249 27 Y CB 0.288 38.815 38.460 0.112 0.000 1.146 27 Y HN 0.233 nan 8.280 nan 0.000 0.524 28 S N 1.415 117.214 115.700 0.165 0.000 2.566 28 S HA 0.225 4.695 4.470 -0.000 0.000 0.277 28 S C -2.308 172.305 174.600 0.023 0.000 1.150 28 S CA -0.962 57.270 58.200 0.055 0.000 1.032 28 S CB 0.083 63.320 63.200 0.061 0.000 1.157 28 S HN 0.095 nan 8.310 nan 0.000 0.507 29 P HA 0.300 nan 4.420 nan 0.000 0.209 29 P C -1.142 176.156 177.300 -0.004 0.000 1.843 29 P CA -0.110 62.986 63.100 -0.007 0.000 0.985 29 P CB -0.961 30.732 31.700 -0.013 0.000 1.904 30 K N -1.216 119.184 120.400 0.001 0.000 2.981 30 K HA 0.011 4.330 4.320 -0.000 0.000 0.142 30 K C 0.131 176.732 176.600 0.001 0.000 1.562 30 K CA -0.411 55.873 56.287 -0.006 0.000 0.652 30 K CB -1.709 30.791 32.500 0.001 0.000 1.196 30 K HN 0.076 nan 8.250 nan 0.000 0.357 31 C N 1.283 120.582 119.300 -0.002 0.000 2.498 31 C HA 0.360 4.820 4.460 -0.000 0.000 0.316 31 C C 1.898 176.863 174.990 -0.042 0.000 1.454 31 C CA 1.112 60.126 59.018 -0.006 0.000 1.577 31 C CB -2.271 25.434 27.740 -0.058 0.000 1.559 31 C HN 0.927 nan 8.230 nan 0.000 0.605 32 A N -0.207 122.593 122.820 -0.034 0.000 2.079 32 A HA -0.405 3.915 4.320 -0.000 0.000 0.230 32 A C 1.562 179.097 177.584 -0.083 0.000 0.537 32 A CA 2.057 54.068 52.037 -0.044 0.000 1.134 32 A CB -2.186 16.794 19.000 -0.032 0.000 1.423 32 A HN 0.838 nan 8.150 nan 0.000 0.706 33 M N 0.330 119.870 119.600 -0.100 0.000 2.260 33 M HA 0.017 4.497 4.480 -0.000 0.000 0.261 33 M C 0.749 176.973 176.300 -0.127 0.000 1.066 33 M CA 2.460 57.681 55.300 -0.131 0.000 1.082 33 M CB -0.515 31.991 32.600 -0.156 0.000 1.388 33 M HN 0.499 nan 8.290 nan 0.000 0.419 34 E N 0.439 120.583 120.200 -0.093 0.000 1.856 34 E HA 0.269 4.619 4.350 -0.000 0.000 0.263 34 E C 0.276 176.825 176.600 -0.086 0.000 1.137 34 E CA 0.196 56.547 56.400 -0.080 0.000 1.007 34 E CB -0.211 29.459 29.700 -0.049 0.000 1.117 34 E HN 0.428 nan 8.360 nan 0.000 0.438 35 R N 1.581 122.004 120.500 -0.127 0.000 1.831 35 R HA 0.062 4.402 4.340 -0.000 0.000 0.035 35 R C -0.644 175.501 176.300 -0.257 0.000 0.733 35 R CA 0.008 56.027 56.100 -0.135 0.000 2.804 35 R CB 0.009 30.256 30.300 -0.088 0.000 0.788 35 R HN 0.134 nan 8.270 nan 0.000 0.565 36 R N -0.200 120.082 120.500 -0.362 0.000 2.921 36 R HA 0.275 4.615 4.340 -0.000 0.000 0.269 36 R C -2.666 173.277 176.300 -0.595 0.000 1.696 36 R CA -1.306 54.326 56.100 -0.780 0.000 1.161 36 R CB 1.550 31.417 30.300 -0.722 0.000 1.337 36 R HN -0.118 nan 8.270 nan 0.000 0.496 37 P HA -0.006 nan 4.420 nan 0.000 0.255 37 P C -0.988 176.258 177.300 -0.091 0.000 1.301 37 P CA 0.341 63.313 63.100 -0.215 0.000 0.817 37 P CB 0.044 31.665 31.700 -0.132 0.000 1.259 38 Y N -3.423 116.863 120.300 -0.023 0.000 2.549 38 Y HA 0.784 5.334 4.550 -0.000 0.000 0.339 38 Y C -2.976 172.912 175.900 -0.021 0.000 1.053 38 Y CA -4.835 53.254 58.100 -0.020 0.000 1.105 38 Y CB -0.686 37.767 38.460 -0.010 0.000 1.258 38 Y HN -0.307 nan 8.280 nan 0.000 0.478 39 P HA 0.078 nan 4.420 nan 0.000 0.270 39 P C -2.148 175.248 177.300 0.160 0.000 1.227 39 P CA -0.526 62.654 63.100 0.133 0.000 0.788 39 P CB 0.452 32.184 31.700 0.054 0.000 0.926 40 P HA 0.001 nan 4.420 nan 0.000 0.313 40 P C 0.381 177.688 177.300 0.012 0.000 1.419 40 P CA 0.532 63.680 63.100 0.080 0.000 0.842 40 P CB -0.585 31.150 31.700 0.058 0.000 2.041 41 G N -0.826 107.980 108.800 0.010 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 0.820 175.681 174.900 -0.066 0.000 1.372 41 G CA 0.742 45.836 45.100 -0.010 0.000 0.913 41 G HN 0.676 nan 8.290 nan 0.000 0.562 42 Q N -1.559 118.180 119.800 -0.102 0.000 2.083 42 Q HA -0.091 4.249 4.340 -0.000 0.000 0.198 42 Q C 2.188 177.999 176.000 -0.316 0.000 0.969 42 Q CA 1.730 57.397 55.803 -0.227 0.000 0.838 42 Q CB -0.070 28.478 28.738 -0.316 0.000 0.900 42 Q HN 0.792 nan 8.270 nan 0.000 0.436 43 H N -1.009 118.007 119.070 -0.089 0.000 2.281 43 H HA 0.037 4.593 4.556 -0.000 0.000 0.310 43 H C 1.705 176.930 175.328 -0.172 0.000 1.052 43 H CA 1.316 57.301 56.048 -0.104 0.000 1.331 43 H CB -0.585 29.135 29.762 -0.071 0.000 1.419 43 H HN 0.528 nan 8.280 nan 0.000 0.518 44 G N 0.881 109.671 108.800 -0.017 0.000 2.279 44 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.269 44 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.269 44 G C 0.488 175.235 174.900 -0.255 0.000 0.992 44 G CA 1.378 46.381 45.100 -0.161 0.000 0.656 44 G HN 0.642 nan 8.290 nan 0.000 0.551 45 Q N -1.108 118.573 119.800 -0.199 0.000 3.007 45 Q HA 0.522 4.862 4.340 -0.000 0.000 0.321 45 Q C -0.441 175.529 176.000 -0.049 0.000 0.784 45 Q CA -0.444 55.272 55.803 -0.145 0.000 0.990 45 Q CB 0.483 29.072 28.738 -0.249 0.000 1.493 45 Q HN 0.444 nan 8.270 nan 0.000 0.382 46 K N 0.459 120.848 120.400 -0.019 0.000 2.509 46 K HA 0.510 4.830 4.320 -0.000 0.000 0.266 46 K C -0.716 175.881 176.600 -0.006 0.000 0.987 46 K CA -1.126 55.159 56.287 -0.004 0.000 0.868 46 K CB 2.401 34.907 32.500 0.011 0.000 1.421 46 K HN 0.118 nan 8.250 nan 0.000 0.444 47 R N 0.544 121.042 120.500 -0.005 0.000 2.545 47 R HA -0.066 4.274 4.340 -0.000 0.000 0.269 47 R C -0.918 175.374 176.300 -0.013 0.000 0.970 47 R CA 0.681 56.776 56.100 -0.007 0.000 1.096 47 R CB 0.193 30.489 30.300 -0.008 0.000 0.889 47 R HN 0.716 nan 8.270 nan 0.000 0.422 48 A N 4.884 127.697 122.820 -0.010 0.000 2.343 48 A HA 0.441 4.760 4.320 -0.000 0.000 0.316 48 A C -0.767 176.810 177.584 -0.012 0.000 1.104 48 A CA -0.942 51.086 52.037 -0.014 0.000 0.768 48 A CB 1.131 20.125 19.000 -0.010 0.000 1.213 48 A HN 0.664 nan 8.150 nan 0.000 0.456 49 R N 2.161 122.652 120.500 -0.015 0.000 2.442 49 R HA 0.112 4.452 4.340 -0.000 0.000 0.291 49 R C 0.210 176.507 176.300 -0.005 0.000 1.069 49 R CA -0.528 55.566 56.100 -0.010 0.000 1.022 49 R CB 0.313 30.606 30.300 -0.011 0.000 0.976 49 R HN 0.713 nan 8.270 nan 0.000 0.443 50 R N 4.023 124.522 120.500 -0.002 0.000 3.501 50 R HA -0.053 4.287 4.340 -0.000 0.000 0.332 50 R C -1.914 174.389 176.300 0.004 0.000 0.776 50 R CA -0.661 55.439 56.100 0.000 0.000 1.007 50 R CB -0.949 29.353 30.300 0.003 0.000 0.929 50 R HN 0.375 nan 8.270 nan 0.000 0.372 51 P HA -0.130 nan 4.420 nan 0.000 0.261 51 P C -0.248 177.063 177.300 0.019 0.000 1.158 51 P CA 0.634 63.736 63.100 0.003 0.000 0.758 51 P CB 0.355 32.045 31.700 -0.017 0.000 0.763 52 S N 1.686 117.415 115.700 0.047 0.000 2.563 52 S HA -0.018 4.452 4.470 -0.000 0.000 0.284 52 S C 0.906 175.557 174.600 0.085 0.000 1.331 52 S CA -0.276 57.970 58.200 0.077 0.000 1.047 52 S CB 0.425 63.703 63.200 0.129 0.000 0.859 52 S HN 0.365 nan 8.310 nan 0.000 0.514 53 D N 0.576 121.025 120.400 0.082 0.000 2.191 53 D HA -0.152 4.488 4.640 -0.000 0.000 0.195 53 D C 1.178 177.551 176.300 0.122 0.000 1.003 53 D CA 1.816 55.862 54.000 0.077 0.000 0.867 53 D CB -0.344 40.500 40.800 0.073 0.000 0.926 53 D HN 0.715 nan 8.370 nan 0.000 0.450 54 Y N 1.129 121.447 120.300 0.030 0.000 2.181 54 Y HA -0.164 4.386 4.550 -0.000 0.000 0.253 54 Y C 2.286 178.210 175.900 0.040 0.000 1.066 54 Y CA 1.685 59.825 58.100 0.066 0.000 1.060 54 Y CB -1.127 37.372 38.460 0.066 0.000 1.002 54 Y HN -0.010 nan 8.280 nan 0.000 0.475 55 A N 0.210 123.001 122.820 -0.048 0.000 1.818 55 A HA -0.442 3.878 4.320 -0.000 0.000 0.310 55 A C 2.333 179.773 177.584 -0.240 0.000 3.572 55 A CA 4.046 55.983 52.037 -0.167 0.000 0.984 55 A CB -1.921 17.061 19.000 -0.031 0.000 0.719 55 A HN 0.689 nan 8.150 nan 0.000 0.500 56 V N -0.618 119.216 119.914 -0.134 0.000 2.243 56 V HA -0.454 3.666 4.120 -0.000 0.000 0.258 56 V C 2.527 178.498 176.094 -0.206 0.000 1.073 56 V CA 3.269 65.489 62.300 -0.133 0.000 1.069 56 V CB -1.080 30.700 31.823 -0.073 0.000 0.681 56 V HN 0.655 nan 8.190 nan 0.000 0.457 57 R N -0.640 119.737 120.500 -0.204 0.000 2.127 57 R HA -0.070 4.270 4.340 -0.000 0.000 0.238 57 R C 2.284 178.235 176.300 -0.582 0.000 1.134 57 R CA 1.342 57.292 56.100 -0.250 0.000 0.975 57 R CB -0.452 29.831 30.300 -0.028 0.000 0.865 57 R HN 0.500 nan 8.270 nan 0.000 0.447 58 L N 0.311 121.096 121.223 -0.730 0.000 2.027 58 L HA -0.175 4.165 4.340 -0.000 0.000 0.206 58 L C 2.179 178.671 176.870 -0.631 0.000 1.074 58 L CA 1.362 55.614 54.840 -0.980 0.000 0.745 58 L CB -0.133 41.437 42.059 -0.816 0.000 0.898 58 L HN 0.191 nan 8.230 nan 0.000 0.433 59 R N -0.126 120.127 120.500 -0.412 0.000 2.091 59 R HA -0.207 4.133 4.340 -0.000 0.000 0.238 59 R C 1.991 178.126 176.300 -0.275 0.000 1.136 59 R CA 1.215 57.143 56.100 -0.286 0.000 0.959 59 R CB -0.766 29.417 30.300 -0.195 0.000 0.856 59 R HN 0.326 nan 8.270 nan 0.000 0.437 60 E N 1.092 121.125 120.200 -0.279 0.000 2.058 60 E HA -0.169 4.181 4.350 -0.000 0.000 0.194 60 E C 1.848 178.290 176.600 -0.263 0.000 0.997 60 E CA 1.479 57.745 56.400 -0.223 0.000 0.801 60 E CB -0.125 29.456 29.700 -0.200 0.000 0.746 60 E HN 0.284 nan 8.360 nan 0.000 0.450 61 K N 0.027 120.168 120.400 -0.432 0.000 1.964 61 K HA -0.226 4.094 4.320 -0.000 0.000 0.218 61 K C 2.011 178.353 176.600 -0.431 0.000 1.043 61 K CA 1.563 57.558 56.287 -0.488 0.000 0.966 61 K CB -0.264 31.771 32.500 -0.775 0.000 0.739 61 K HN -0.009 nan 8.250 nan 0.000 0.443 62 Q N 0.939 120.459 119.800 -0.467 0.000 2.146 62 Q HA -0.308 4.032 4.340 -0.000 0.000 0.217 62 Q C 2.127 177.990 176.000 -0.229 0.000 1.023 62 Q CA 2.255 57.849 55.803 -0.347 0.000 0.903 62 Q CB -0.596 27.958 28.738 -0.307 0.000 0.990 62 Q HN 0.440 nan 8.270 nan 0.000 0.413 63 K N 0.037 120.323 120.400 -0.189 0.000 2.052 63 K HA -0.230 4.090 4.320 -0.000 0.000 0.215 63 K C 2.149 178.735 176.600 -0.023 0.000 1.053 63 K CA 1.699 57.926 56.287 -0.100 0.000 0.934 63 K CB -0.270 32.178 32.500 -0.087 0.000 0.717 63 K HN 0.113 nan 8.250 nan 0.000 0.450 64 L N 1.024 122.253 121.223 0.010 0.000 1.971 64 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 64 L C 2.387 179.398 176.870 0.234 0.000 1.083 64 L CA 1.660 56.622 54.840 0.203 0.000 0.753 64 L CB -0.842 41.400 42.059 0.305 0.000 0.893 64 L HN 0.153 nan 8.230 nan 0.000 0.436 65 R N -0.520 119.954 120.500 -0.043 0.000 2.178 65 R HA -0.259 4.081 4.340 -0.000 0.000 0.257 65 R C 2.302 178.611 176.300 0.015 0.000 1.163 65 R CA 2.177 58.153 56.100 -0.208 0.000 0.981 65 R CB -0.255 29.432 30.300 -1.022 0.000 0.878 65 R HN 0.352 nan 8.270 nan 0.000 0.454 66 R N -0.365 120.101 120.500 -0.057 0.000 2.313 66 R HA 0.116 4.456 4.340 -0.000 0.000 0.199 66 R C 1.535 177.834 176.300 -0.001 0.000 0.958 66 R CA 0.298 56.364 56.100 -0.056 0.000 1.047 66 R CB 0.185 30.404 30.300 -0.136 0.000 0.955 66 R HN 0.306 nan 8.270 nan 0.000 0.481 67 I N -0.343 120.283 120.570 0.094 0.000 3.793 67 I HA -0.049 4.121 4.170 -0.000 0.000 0.315 67 I C 0.324 176.330 176.117 -0.185 0.000 1.275 67 I CA 0.459 61.763 61.300 0.007 0.000 1.214 67 I CB 0.345 38.382 38.000 0.060 0.000 1.018 67 I HN 0.179 nan 8.210 nan 0.000 0.439 68 Y N -0.651 119.655 120.300 0.011 0.000 2.784 68 Y HA 0.358 4.908 4.550 -0.000 0.000 0.267 68 Y C 1.874 177.778 175.900 0.006 0.000 1.117 68 Y CA 0.462 58.562 58.100 -0.000 0.000 1.231 68 Y CB 0.396 38.889 38.460 0.056 0.000 1.441 68 Y HN -0.006 nan 8.280 nan 0.000 0.469 69 G N 0.026 108.943 108.800 0.194 0.000 2.318 69 G HA2 -0.160 3.799 3.960 -0.000 0.000 0.172 69 G HA3 -0.160 3.799 3.960 -0.000 0.000 0.172 69 G C -0.013 174.981 174.900 0.158 0.000 1.002 69 G CA -0.339 44.844 45.100 0.139 0.000 0.697 69 G HN 0.104 nan 8.290 nan 0.000 0.483 70 I N 3.428 124.123 120.570 0.209 0.000 2.662 70 I HA 0.232 4.402 4.170 -0.000 0.000 0.285 70 I C 1.167 177.388 176.117 0.173 0.000 1.161 70 I CA 0.597 62.020 61.300 0.204 0.000 1.415 70 I CB 0.894 39.060 38.000 0.277 0.000 1.385 70 I HN 0.370 nan 8.210 nan 0.000 0.552 71 S N 4.386 120.173 115.700 0.144 0.000 2.474 71 S HA 0.126 4.596 4.470 -0.000 0.000 0.276 71 S C 0.844 175.526 174.600 0.135 0.000 1.227 71 S CA -0.740 57.528 58.200 0.114 0.000 1.050 71 S CB 1.691 64.954 63.200 0.104 0.000 0.939 71 S HN 0.716 nan 8.310 nan 0.000 0.490 72 E N 3.214 123.476 120.200 0.104 0.000 2.786 72 E HA -0.406 3.944 4.350 -0.000 0.000 0.237 72 E C 1.726 178.448 176.600 0.204 0.000 0.950 72 E CA 2.611 59.096 56.400 0.141 0.000 1.380 72 E CB -0.666 29.092 29.700 0.097 0.000 1.351 72 E HN 0.820 nan 8.360 nan 0.000 0.484 73 R N 0.281 120.864 120.500 0.139 0.000 2.224 73 R HA -0.285 4.055 4.340 -0.000 0.000 0.255 73 R C 2.504 178.889 176.300 0.141 0.000 1.130 73 R CA 2.774 58.945 56.100 0.119 0.000 0.957 73 R CB -0.821 29.531 30.300 0.086 0.000 0.907 73 R HN 0.639 nan 8.270 nan 0.000 0.446 74 Q N -1.656 118.238 119.800 0.156 0.000 1.965 74 Q HA -0.133 4.207 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 1.573 57.463 55.803 0.144 0.000 0.834 74 Q CB -0.451 28.360 28.738 0.121 0.000 0.900 74 Q HN 0.386 nan 8.270 nan 0.000 0.426 75 F N 1.713 121.741 119.950 0.130 0.000 2.048 75 F HA -0.367 4.160 4.527 -0.000 0.000 0.296 75 F C 2.582 178.605 175.800 0.371 0.000 1.109 75 F CA 2.171 60.314 58.000 0.238 0.000 1.214 75 F CB -0.049 39.090 39.000 0.231 0.000 0.963 75 F HN -0.080 nan 8.300 nan 0.000 0.491 76 R N 0.360 121.242 120.500 0.638 0.000 2.115 76 R HA -0.176 4.164 4.340 -0.000 0.000 0.230 76 R C 2.319 178.776 176.300 0.261 0.000 1.111 76 R CA 1.338 57.669 56.100 0.386 0.000 0.976 76 R CB -0.546 29.796 30.300 0.070 0.000 0.870 76 R HN 0.392 nan 8.270 nan 0.000 0.445 77 N N 1.099 119.915 118.700 0.193 0.000 2.039 77 N HA -0.210 4.530 4.740 -0.000 0.000 0.193 77 N C 1.821 177.397 175.510 0.111 0.000 1.044 77 N CA 1.458 54.573 53.050 0.109 0.000 0.847 77 N CB -0.262 38.271 38.487 0.078 0.000 1.030 77 N HN 0.322 nan 8.380 nan 0.000 0.422 78 L N 0.095 121.385 121.223 0.111 0.000 2.127 78 L HA -0.178 4.162 4.340 -0.000 0.000 0.211 78 L C 2.332 179.325 176.870 0.206 0.000 1.089 78 L CA 1.088 55.944 54.840 0.027 0.000 0.757 78 L CB -0.420 41.547 42.059 -0.152 0.000 0.899 78 L HN 0.129 nan 8.230 nan 0.000 0.434 79 F N 1.092 121.236 119.950 0.324 0.000 2.075 79 F HA -0.234 4.293 4.527 -0.000 0.000 0.297 79 F C 2.433 178.337 175.800 0.173 0.000 1.113 79 F CA 1.805 60.049 58.000 0.406 0.000 1.218 79 F CB -0.413 38.652 39.000 0.108 0.000 0.984 79 F HN 0.118 nan 8.300 nan 0.000 0.472 80 E N 0.554 120.678 120.200 -0.127 0.000 2.049 80 E HA -0.323 4.027 4.350 -0.000 0.000 0.198 80 E C 2.168 178.651 176.600 -0.195 0.000 1.007 80 E CA 1.717 57.950 56.400 -0.279 0.000 0.809 80 E CB -0.966 28.666 29.700 -0.114 0.000 0.749 80 E HN 0.689 nan 8.360 nan 0.000 0.450 81 E N 0.762 120.912 120.200 -0.084 0.000 2.130 81 E HA -0.172 4.178 4.350 -0.000 0.000 0.196 81 E C 1.668 178.226 176.600 -0.069 0.000 0.998 81 E CA 1.096 57.456 56.400 -0.067 0.000 0.806 81 E CB -0.060 29.610 29.700 -0.049 0.000 0.738 81 E HN 0.196 nan 8.360 nan 0.000 0.459 82 A N -0.085 122.710 122.820 -0.042 0.000 2.235 82 A HA 0.025 4.345 4.320 -0.000 0.000 0.208 82 A C 1.844 179.377 177.584 -0.086 0.000 1.172 82 A CA 0.785 52.827 52.037 0.009 0.000 0.786 82 A CB 0.024 19.184 19.000 0.266 0.000 0.804 82 A HN 0.224 nan 8.150 nan 0.000 0.479 83 S N -0.082 115.501 115.700 -0.194 0.000 2.431 83 S HA 0.011 4.481 4.470 -0.000 0.000 0.210 83 S C 1.754 176.287 174.600 -0.112 0.000 1.013 83 S CA 0.341 58.417 58.200 -0.207 0.000 0.920 83 S CB -0.232 62.778 63.200 -0.317 0.000 0.882 83 S HN 0.441 nan 8.310 nan 0.000 0.567 84 K N 2.144 122.482 120.400 -0.104 0.000 2.127 84 K HA -0.089 4.231 4.320 -0.000 0.000 0.208 84 K C 0.864 177.435 176.600 -0.048 0.000 1.047 84 K CA 0.804 57.051 56.287 -0.067 0.000 0.927 84 K CB -0.650 31.814 32.500 -0.060 0.000 0.716 84 K HN 0.317 nan 8.250 nan 0.000 0.450 85 K N 2.722 123.094 120.400 -0.047 0.000 2.473 85 K HA -0.091 4.229 4.320 -0.000 0.000 0.277 85 K C -0.357 176.230 176.600 -0.022 0.000 1.052 85 K CA 0.265 56.534 56.287 -0.029 0.000 1.114 85 K CB 0.397 32.882 32.500 -0.024 0.000 0.869 85 K HN -0.155 nan 8.250 nan 0.000 0.481 86 K N 2.871 123.261 120.400 -0.016 0.000 2.437 86 K HA 0.041 4.361 4.320 -0.000 0.000 0.277 86 K C 0.423 177.020 176.600 -0.005 0.000 1.073 86 K CA 0.821 57.102 56.287 -0.011 0.000 1.105 86 K CB 0.112 32.607 32.500 -0.008 0.000 0.881 86 K HN 0.946 nan 8.250 nan 0.000 0.475 87 G N 0.411 109.209 108.800 -0.003 0.000 2.355 87 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.619 87 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.619 87 G C -0.913 173.993 174.900 0.009 0.000 1.337 87 G CA -0.972 44.130 45.100 0.003 0.000 0.993 87 G HN 0.266 nan 8.290 nan 0.000 0.599 88 V N 0.971 120.894 119.914 0.016 0.000 2.617 88 V HA 0.196 4.316 4.120 -0.000 0.000 0.304 88 V C 2.045 178.165 176.094 0.043 0.000 1.040 88 V CA 1.293 63.610 62.300 0.027 0.000 1.149 88 V CB 0.820 32.660 31.823 0.027 0.000 0.914 88 V HN 1.149 nan 8.190 nan 0.000 0.487 89 T N 2.180 116.768 114.554 0.057 0.000 3.023 89 T HA -0.007 4.343 4.350 -0.000 0.000 0.266 89 T C 1.917 176.697 174.700 0.133 0.000 1.093 89 T CA 0.743 62.901 62.100 0.097 0.000 1.129 89 T CB -0.181 68.753 68.868 0.110 0.000 0.899 89 T HN 0.829 nan 8.240 nan 0.000 0.491 90 G N 1.919 110.774 108.800 0.091 0.000 2.701 90 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.215 90 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.215 90 G C 1.708 176.667 174.900 0.099 0.000 1.297 90 G CA 1.033 46.183 45.100 0.083 0.000 0.807 90 G HN 0.464 nan 8.290 nan 0.000 0.608 91 S N -0.371 115.367 115.700 0.062 0.000 2.502 91 S HA -0.172 4.298 4.470 -0.000 0.000 0.219 91 S C 2.386 177.022 174.600 0.059 0.000 1.064 91 S CA 1.668 59.892 58.200 0.041 0.000 1.173 91 S CB -0.804 62.404 63.200 0.012 0.000 1.118 91 S HN 0.275 nan 8.310 nan 0.000 0.406 92 V N 1.900 121.841 119.914 0.046 0.000 2.316 92 V HA -0.372 3.748 4.120 -0.000 0.000 0.247 92 V C 1.723 177.849 176.094 0.053 0.000 1.028 92 V CA 2.791 65.115 62.300 0.040 0.000 1.105 92 V CB -1.290 30.564 31.823 0.052 0.000 0.781 92 V HN 0.557 nan 8.190 nan 0.000 0.494 93 F N -0.100 119.834 119.950 -0.027 0.000 2.039 93 F HA -0.306 4.221 4.527 -0.000 0.000 0.296 93 F C 2.226 177.970 175.800 -0.094 0.000 1.119 93 F CA 2.547 60.519 58.000 -0.047 0.000 1.211 93 F CB -0.546 38.471 39.000 0.029 0.000 0.956 93 F HN 0.095 nan 8.300 nan 0.000 0.496 94 L N -0.080 121.267 121.223 0.206 0.000 1.997 94 L HA -0.292 4.048 4.340 -0.000 0.000 0.216 94 L C 2.780 179.585 176.870 -0.108 0.000 1.074 94 L CA 1.742 56.615 54.840 0.055 0.000 0.763 94 L CB -1.591 40.521 42.059 0.089 0.000 0.890 94 L HN 0.466 nan 8.230 nan 0.000 0.434 95 G N -0.202 108.548 108.800 -0.084 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 1.403 176.205 174.900 -0.163 0.000 1.218 95 G CA 0.993 46.026 45.100 -0.112 0.000 0.787 95 G HN 0.222 nan 8.290 nan 0.000 0.571 96 L N 0.159 121.258 121.223 -0.208 0.000 2.211 96 L HA -0.076 4.264 4.340 -0.000 0.000 0.216 96 L C 2.684 179.309 176.870 -0.408 0.000 1.092 96 L CA 1.016 55.679 54.840 -0.295 0.000 0.767 96 L CB -0.329 41.514 42.059 -0.359 0.000 0.894 96 L HN 0.228 nan 8.230 nan 0.000 0.437 97 L N -1.631 119.283 121.223 -0.515 0.000 2.270 97 L HA -0.119 4.221 4.340 -0.000 0.000 0.210 97 L C 2.269 178.963 176.870 -0.295 0.000 1.104 97 L CA 0.564 55.064 54.840 -0.567 0.000 0.804 97 L CB 0.072 41.685 42.059 -0.743 0.000 0.937 97 L HN 0.207 nan 8.230 nan 0.000 0.450 98 E N -0.297 119.804 120.200 -0.165 0.000 2.158 98 E HA -0.108 4.242 4.350 -0.000 0.000 0.191 98 E C 2.088 178.661 176.600 -0.044 0.000 0.982 98 E CA 0.892 57.286 56.400 -0.009 0.000 0.823 98 E CB 0.074 29.770 29.700 -0.006 0.000 0.766 98 E HN 0.277 nan 8.360 nan 0.000 0.468 99 S N 0.436 116.051 115.700 -0.142 0.000 2.528 99 S HA -0.150 4.320 4.470 -0.000 0.000 0.244 99 S C 1.047 175.558 174.600 -0.148 0.000 0.982 99 S CA 0.208 58.274 58.200 -0.222 0.000 0.953 99 S CB -0.340 62.740 63.200 -0.199 0.000 0.754 99 S HN 0.169 nan 8.310 nan 0.000 0.529 100 R N 1.622 122.074 120.500 -0.080 0.000 2.473 100 R HA 0.029 4.369 4.340 -0.000 0.000 0.315 100 R C 1.388 177.677 176.300 -0.018 0.000 0.972 100 R CA -0.229 55.857 56.100 -0.022 0.000 1.047 100 R CB 0.095 30.411 30.300 0.025 0.000 0.932 100 R HN 0.193 nan 8.270 nan 0.000 0.411 101 L N 5.647 126.853 121.223 -0.028 0.000 1.957 101 L HA -0.344 3.996 4.340 -0.000 0.000 0.228 101 L C 1.869 178.731 176.870 -0.013 0.000 1.086 101 L CA 2.657 57.450 54.840 -0.078 0.000 0.796 101 L CB -0.627 41.367 42.059 -0.108 0.000 0.900 101 L HN 0.911 nan 8.230 nan 0.000 0.439 102 D N -0.854 119.566 120.400 0.033 0.000 2.154 102 D HA -0.353 4.287 4.640 -0.000 0.000 0.190 102 D C 1.792 178.148 176.300 0.093 0.000 1.003 102 D CA 2.130 56.172 54.000 0.070 0.000 0.849 102 D CB -1.092 39.756 40.800 0.079 0.000 0.942 102 D HN 0.680 nan 8.370 nan 0.000 0.446 103 N N 0.997 119.757 118.700 0.100 0.000 2.005 103 N HA -0.226 4.514 4.740 -0.000 0.000 0.199 103 N C 2.044 177.656 175.510 0.170 0.000 1.054 103 N CA 2.984 56.119 53.050 0.141 0.000 0.864 103 N CB -0.570 38.037 38.487 0.200 0.000 1.063 103 N HN 0.114 nan 8.380 nan 0.000 0.428 104 V N -0.042 119.933 119.914 0.102 0.000 2.252 104 V HA -0.339 3.781 4.120 -0.000 0.000 0.255 104 V C 2.466 178.530 176.094 -0.050 0.000 1.071 104 V CA 2.112 64.440 62.300 0.046 0.000 1.050 104 V CB -0.904 30.902 31.823 -0.029 0.000 0.654 104 V HN 0.348 nan 8.190 nan 0.000 0.448 105 V N -0.911 118.975 119.914 -0.046 0.000 2.220 105 V HA -0.390 3.729 4.120 -0.000 0.000 0.250 105 V C 2.156 178.179 176.094 -0.117 0.000 1.056 105 V CA 2.955 65.186 62.300 -0.115 0.000 1.016 105 V CB -0.848 31.037 31.823 0.102 0.000 0.639 105 V HN 0.735 nan 8.190 nan 0.000 0.446 106 Y N 0.840 121.097 120.300 -0.072 0.000 2.151 106 Y HA -0.286 4.264 4.550 -0.000 0.000 0.284 106 Y C 2.736 178.572 175.900 -0.107 0.000 1.166 106 Y CA 2.055 60.117 58.100 -0.063 0.000 1.163 106 Y CB -0.297 38.138 38.460 -0.042 0.000 0.974 106 Y HN 0.031 nan 8.280 nan 0.000 0.511 107 R N 0.025 120.553 120.500 0.047 0.000 2.105 107 R HA -0.142 4.198 4.340 -0.000 0.000 0.239 107 R C 0.795 176.932 176.300 -0.272 0.000 1.135 107 R CA 1.225 57.294 56.100 -0.051 0.000 0.967 107 R CB -0.716 29.666 30.300 0.137 0.000 0.861 107 R HN 0.353 nan 8.270 nan 0.000 0.442 108 L N 0.782 121.793 121.223 -0.354 0.000 2.956 108 L HA 0.250 4.589 4.340 -0.000 0.000 0.232 108 L C 0.647 177.196 176.870 -0.536 0.000 1.291 108 L CA 0.503 55.044 54.840 -0.499 0.000 1.122 108 L CB 0.140 41.799 42.059 -0.666 0.000 1.461 108 L HN 0.387 nan 8.230 nan 0.000 0.470 109 G N 0.908 109.516 108.800 -0.320 0.000 2.634 109 G HA2 -0.429 3.531 3.960 -0.000 0.000 0.318 109 G HA3 -0.429 3.531 3.960 -0.000 0.000 0.318 109 G C 0.810 175.752 174.900 0.071 0.000 1.207 109 G CA 0.477 45.506 45.100 -0.119 0.000 0.987 109 G HN 0.433 nan 8.290 nan 0.000 0.547 110 F N -0.947 118.954 119.950 -0.082 0.000 2.620 110 F HA -0.255 4.272 4.527 -0.000 0.000 0.616 110 F C 1.638 177.421 175.800 -0.029 0.000 0.492 110 F CA 2.385 60.358 58.000 -0.045 0.000 0.668 110 F CB -1.898 37.089 39.000 -0.022 0.000 1.590 110 F HN 1.923 nan 8.300 nan 0.000 0.253 111 A N -0.718 122.208 122.820 0.177 0.000 2.454 111 A HA 0.698 5.018 4.320 -0.000 0.000 0.302 111 A C 0.389 178.007 177.584 0.058 0.000 1.079 111 A CA 0.124 52.233 52.037 0.120 0.000 0.731 111 A CB 1.702 20.802 19.000 0.168 0.000 1.299 111 A HN 0.457 nan 8.150 nan 0.000 0.413 112 V N 1.224 121.176 119.914 0.062 0.000 2.307 112 V HA 0.074 4.194 4.120 -0.000 0.000 0.245 112 V C 0.982 177.161 176.094 0.142 0.000 1.045 112 V CA 2.822 65.141 62.300 0.032 0.000 1.024 112 V CB -0.090 31.754 31.823 0.036 0.000 0.651 112 V HN 1.508 nan 8.190 nan 0.000 0.449 113 S N -1.909 113.937 115.700 0.243 0.000 2.704 113 S HA 0.488 4.958 4.470 -0.000 0.000 0.296 113 S C 0.781 175.474 174.600 0.153 0.000 1.138 113 S CA -0.828 57.550 58.200 0.298 0.000 0.875 113 S CB 1.665 64.927 63.200 0.102 0.000 1.151 113 S HN 0.249 nan 8.310 nan 0.000 0.500 114 R N 1.131 121.427 120.500 -0.341 0.000 2.103 114 R HA -0.008 4.332 4.340 -0.000 0.000 0.234 114 R C 2.224 178.471 176.300 -0.088 0.000 1.132 114 R CA 1.817 57.684 56.100 -0.388 0.000 0.925 114 R CB -1.126 28.870 30.300 -0.506 0.000 0.842 114 R HN 0.728 nan 8.270 nan 0.000 0.430 115 R N 0.744 121.213 120.500 -0.051 0.000 2.226 115 R HA -0.210 4.130 4.340 -0.000 0.000 0.246 115 R C 2.216 178.541 176.300 0.042 0.000 1.161 115 R CA 1.421 57.530 56.100 0.016 0.000 0.997 115 R CB -0.210 30.108 30.300 0.031 0.000 0.870 115 R HN 0.493 nan 8.270 nan 0.000 0.465 116 Q N 0.139 119.973 119.800 0.057 0.000 2.107 116 Q HA 0.006 4.346 4.340 -0.000 0.000 0.195 116 Q C 2.122 178.177 176.000 0.093 0.000 0.964 116 Q CA 0.849 56.696 55.803 0.073 0.000 0.833 116 Q CB -0.045 28.745 28.738 0.086 0.000 0.910 116 Q HN 0.276 nan 8.270 nan 0.000 0.465 117 A N 1.413 124.308 122.820 0.125 0.000 2.009 117 A HA -0.300 4.020 4.320 -0.000 0.000 0.222 117 A C 2.059 179.711 177.584 0.114 0.000 1.175 117 A CA 1.931 54.054 52.037 0.144 0.000 0.651 117 A CB -0.722 18.383 19.000 0.175 0.000 0.815 117 A HN 0.419 nan 8.150 nan 0.000 0.459 118 R N -0.980 119.575 120.500 0.091 0.000 2.096 118 R HA -0.183 4.157 4.340 -0.000 0.000 0.235 118 R C 2.471 178.834 176.300 0.106 0.000 1.127 118 R CA 1.767 57.920 56.100 0.088 0.000 0.968 118 R CB -0.232 30.114 30.300 0.076 0.000 0.861 118 R HN 0.780 nan 8.270 nan 0.000 0.440 119 Q N 0.375 120.237 119.800 0.104 0.000 2.119 119 Q HA -0.103 4.237 4.340 -0.000 0.000 0.201 119 Q C 1.984 178.075 176.000 0.152 0.000 0.972 119 Q CA 1.207 57.094 55.803 0.140 0.000 0.847 119 Q CB -0.014 28.731 28.738 0.011 0.000 0.903 119 Q HN 0.381 nan 8.270 nan 0.000 0.433 120 L N -0.057 121.227 121.223 0.103 0.000 2.079 120 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 120 L C 2.248 179.176 176.870 0.096 0.000 1.081 120 L CA 0.950 55.865 54.840 0.124 0.000 0.752 120 L CB -0.516 41.649 42.059 0.177 0.000 0.896 120 L HN 0.200 nan 8.230 nan 0.000 0.433 121 V N -0.716 119.260 119.914 0.103 0.000 2.591 121 V HA -0.136 3.984 4.120 -0.000 0.000 0.249 121 V C 2.190 178.316 176.094 0.053 0.000 1.053 121 V CA 1.072 63.417 62.300 0.075 0.000 1.068 121 V CB -0.557 31.310 31.823 0.073 0.000 0.689 121 V HN 0.315 nan 8.190 nan 0.000 0.462 122 R N -0.815 119.739 120.500 0.089 0.000 2.346 122 R HA 0.086 4.425 4.340 -0.000 0.000 0.225 122 R C 1.412 177.605 176.300 -0.178 0.000 0.987 122 R CA 0.617 56.720 56.100 0.006 0.000 1.106 122 R CB -0.366 29.953 30.300 0.033 0.000 1.090 122 R HN 0.629 nan 8.270 nan 0.000 0.502 123 H N -3.587 115.381 119.070 -0.169 0.000 3.771 123 H HA 0.243 4.799 4.556 -0.000 0.000 0.260 123 H C 0.900 176.034 175.328 -0.324 0.000 1.158 123 H CA 0.580 56.454 56.048 -0.290 0.000 1.170 123 H CB 1.818 31.296 29.762 -0.472 0.000 1.539 123 H HN 0.360 nan 8.280 nan 0.000 0.634 124 G N 1.118 109.844 108.800 -0.123 0.000 2.376 124 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.208 124 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.208 124 G C 0.803 175.738 174.900 0.058 0.000 1.032 124 G CA 0.257 45.337 45.100 -0.034 0.000 0.641 124 G HN 0.375 nan 8.290 nan 0.000 0.503 125 H N 0.539 119.644 119.070 0.059 0.000 2.483 125 H HA -0.082 4.474 4.556 -0.000 0.000 0.292 125 H C 1.470 176.803 175.328 0.009 0.000 1.128 125 H CA 1.432 57.492 56.048 0.020 0.000 1.197 125 H CB -0.308 29.460 29.762 0.010 0.000 1.353 125 H HN 0.479 nan 8.280 nan 0.000 0.514 126 I N 0.205 120.864 120.570 0.148 0.000 2.566 126 I HA 0.237 4.407 4.170 -0.000 0.000 0.303 126 I C 0.390 176.549 176.117 0.070 0.000 0.983 126 I CA 0.091 61.458 61.300 0.112 0.000 1.235 126 I CB 1.784 39.855 38.000 0.118 0.000 1.386 126 I HN -0.073 nan 8.210 nan 0.000 0.494 127 T N 3.532 118.122 114.554 0.060 0.000 3.097 127 T HA 0.546 4.896 4.350 -0.000 0.000 0.332 127 T C -1.044 173.671 174.700 0.024 0.000 1.269 127 T CA -0.494 61.628 62.100 0.037 0.000 1.076 127 T CB 1.537 70.428 68.868 0.039 0.000 1.209 127 T HN 0.195 nan 8.240 nan 0.000 0.474 128 V N 2.154 122.069 119.914 0.000 0.000 2.881 128 V HA 0.444 4.563 4.120 -0.000 0.000 0.316 128 V C 0.690 176.803 176.094 0.032 0.000 1.070 128 V CA -1.319 60.975 62.300 -0.011 0.000 0.976 128 V CB 1.548 33.311 31.823 -0.101 0.000 1.038 128 V HN 1.047 nan 8.190 nan 0.000 0.446 129 N N 2.747 121.472 118.700 0.042 0.000 3.024 129 N HA -0.228 4.512 4.740 -0.000 0.000 0.296 129 N C 0.902 176.443 175.510 0.052 0.000 1.053 129 N CA 0.713 53.795 53.050 0.053 0.000 0.866 129 N CB -0.494 38.033 38.487 0.068 0.000 0.929 129 N HN 1.204 nan 8.380 nan 0.000 0.619 130 G N 0.508 109.334 108.800 0.043 0.000 3.035 130 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.242 130 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.242 130 G C -0.248 174.678 174.900 0.042 0.000 1.524 130 G CA -0.246 44.878 45.100 0.040 0.000 1.038 130 G HN 0.463 nan 8.290 nan 0.000 0.561 131 R N 1.575 122.105 120.500 0.049 0.000 2.802 131 R HA 0.449 4.789 4.340 -0.000 0.000 0.264 131 R C 1.104 177.438 176.300 0.056 0.000 0.996 131 R CA 1.066 57.197 56.100 0.052 0.000 1.123 131 R CB -0.013 30.323 30.300 0.060 0.000 0.996 131 R HN 0.979 nan 8.270 nan 0.000 0.444 132 R N -0.572 119.960 120.500 0.053 0.000 2.607 132 R HA 0.716 5.056 4.340 -0.000 0.000 0.261 132 R C -0.982 175.358 176.300 0.067 0.000 1.051 132 R CA -0.833 55.298 56.100 0.051 0.000 1.110 132 R CB 0.868 31.195 30.300 0.046 0.000 1.158 132 R HN 0.254 nan 8.270 nan 0.000 0.543 133 V N 0.974 120.923 119.914 0.059 0.000 2.841 133 V HA 0.304 4.424 4.120 -0.000 0.000 0.310 133 V C -0.768 175.365 176.094 0.064 0.000 1.090 133 V CA -0.586 61.766 62.300 0.087 0.000 0.930 133 V CB 2.195 34.084 31.823 0.111 0.000 1.014 133 V HN 1.112 nan 8.190 nan 0.000 0.425 134 D N 2.282 122.724 120.400 0.071 0.000 2.599 134 D HA 0.105 4.745 4.640 -0.000 0.000 0.249 134 D C -0.541 175.794 176.300 0.058 0.000 1.313 134 D CA -0.207 53.820 54.000 0.046 0.000 0.815 134 D CB 0.848 41.655 40.800 0.011 0.000 1.077 134 D HN 0.211 nan 8.370 nan 0.000 0.492 135 L N 1.672 122.953 121.223 0.096 0.000 2.297 135 L HA 0.362 4.702 4.340 -0.000 0.000 0.277 135 L C -1.851 175.084 176.870 0.109 0.000 1.040 135 L CA -2.170 52.729 54.840 0.098 0.000 0.867 135 L CB 0.803 42.929 42.059 0.111 0.000 1.244 135 L HN -0.306 nan 8.230 nan 0.000 0.433 136 P HA -0.174 nan 4.420 nan 0.000 0.221 136 P C 1.344 178.692 177.300 0.079 0.000 1.141 136 P CA 1.279 64.424 63.100 0.076 0.000 0.794 136 P CB 0.341 32.084 31.700 0.071 0.000 0.764 137 S N -3.313 112.437 115.700 0.084 0.000 2.501 137 S HA -0.085 4.385 4.470 -0.000 0.000 0.220 137 S C 0.725 175.393 174.600 0.115 0.000 0.997 137 S CA -0.433 57.809 58.200 0.071 0.000 0.919 137 S CB -1.347 61.880 63.200 0.044 0.000 0.778 137 S HN 0.206 nan 8.310 nan 0.000 0.523 138 Y N 3.862 124.152 120.300 -0.016 0.000 2.805 138 Y HA 0.037 4.587 4.550 -0.000 0.000 0.331 138 Y C 0.330 176.199 175.900 -0.051 0.000 1.241 138 Y CA -0.656 57.428 58.100 -0.026 0.000 1.546 138 Y CB 0.357 38.809 38.460 -0.012 0.000 1.248 138 Y HN 0.147 nan 8.280 nan 0.000 0.559 139 R N 5.523 126.264 120.500 0.401 0.000 2.297 139 R HA 0.367 4.707 4.340 -0.000 0.000 0.308 139 R C -0.942 175.524 176.300 0.276 0.000 1.029 139 R CA -0.875 55.336 56.100 0.186 0.000 0.929 139 R CB 1.389 31.701 30.300 0.019 0.000 1.046 139 R HN 0.433 nan 8.270 nan 0.000 0.461 140 V N 4.008 123.901 119.914 -0.035 0.000 2.583 140 V HA 0.270 4.390 4.120 -0.000 0.000 0.287 140 V C 0.724 176.679 176.094 -0.231 0.000 1.051 140 V CA -0.355 61.830 62.300 -0.191 0.000 1.010 140 V CB 0.929 32.436 31.823 -0.526 0.000 0.988 140 V HN 0.664 nan 8.190 nan 0.000 0.478 141 R N 3.783 124.323 120.500 0.068 0.000 2.787 141 R HA 0.457 4.797 4.340 -0.000 0.000 0.271 141 R C -2.669 173.985 176.300 0.591 0.000 0.993 141 R CA -2.103 54.165 56.100 0.279 0.000 0.993 141 R CB 1.506 31.924 30.300 0.197 0.000 1.155 141 R HN 0.419 nan 8.270 nan 0.000 0.486 142 P HA -0.101 nan 4.420 nan 0.000 0.263 142 P C 0.250 177.649 177.300 0.165 0.000 1.168 142 P CA 1.242 64.468 63.100 0.209 0.000 0.759 142 P CB 0.387 32.130 31.700 0.072 0.000 0.782 143 G N 1.616 110.465 108.800 0.082 0.000 2.179 143 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.257 143 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.257 143 G C -0.426 174.545 174.900 0.119 0.000 1.010 143 G CA -0.210 44.935 45.100 0.076 0.000 0.736 143 G HN 0.525 nan 8.290 nan 0.000 0.513 144 D N 1.007 121.525 120.400 0.196 0.000 2.349 144 D HA 0.490 5.130 4.640 -0.000 0.000 0.232 144 D C 0.285 176.667 176.300 0.137 0.000 1.071 144 D CA -0.253 53.842 54.000 0.157 0.000 0.832 144 D CB 1.285 42.184 40.800 0.165 0.000 1.086 144 D HN 0.537 nan 8.370 nan 0.000 0.504 145 E N 1.469 121.721 120.200 0.087 0.000 2.227 145 E HA 0.374 4.724 4.350 -0.000 0.000 0.282 145 E C -0.134 176.501 176.600 0.058 0.000 1.015 145 E CA -0.720 55.723 56.400 0.071 0.000 0.823 145 E CB 1.322 31.058 29.700 0.060 0.000 1.081 145 E HN 0.213 nan 8.360 nan 0.000 0.396 146 I N 1.838 122.445 120.570 0.062 0.000 2.304 146 I HA 0.511 4.681 4.170 -0.000 0.000 0.291 146 I C -0.053 176.198 176.117 0.222 0.000 1.018 146 I CA -0.939 60.414 61.300 0.089 0.000 1.260 146 I CB 0.170 38.194 38.000 0.040 0.000 1.390 146 I HN 0.648 nan 8.210 nan 0.000 0.475 147 A N 6.689 129.608 122.820 0.165 0.000 2.350 147 A HA 0.739 5.059 4.320 -0.000 0.000 0.324 147 A C -0.272 177.343 177.584 0.050 0.000 1.118 147 A CA -0.571 51.542 52.037 0.126 0.000 0.783 147 A CB 1.326 20.361 19.000 0.058 0.000 1.236 147 A HN 0.420 nan 8.150 nan 0.000 0.457 148 V N 1.725 121.570 119.914 -0.115 0.000 2.775 148 V HA 0.448 4.568 4.120 -0.000 0.000 0.299 148 V C 1.245 177.287 176.094 -0.086 0.000 1.062 148 V CA 0.230 62.412 62.300 -0.197 0.000 1.063 148 V CB 0.892 32.468 31.823 -0.411 0.000 0.994 148 V HN 1.193 nan 8.190 nan 0.000 0.483 149 A N 3.318 126.115 122.820 -0.037 0.000 2.256 149 A HA 0.320 4.640 4.320 -0.000 0.000 0.276 149 A C 1.338 178.899 177.584 -0.037 0.000 1.259 149 A CA 0.478 52.512 52.037 -0.005 0.000 0.813 149 A CB 0.094 19.125 19.000 0.052 0.000 1.200 149 A HN 0.945 nan 8.150 nan 0.000 0.506 150 E N 0.097 120.286 120.200 -0.018 0.000 2.065 150 E HA -0.117 4.233 4.350 -0.000 0.000 0.191 150 E C 1.716 178.294 176.600 -0.037 0.000 0.960 150 E CA 1.348 57.729 56.400 -0.031 0.000 0.824 150 E CB -0.876 28.814 29.700 -0.017 0.000 0.793 150 E HN 0.679 nan 8.360 nan 0.000 0.459 151 K N 0.647 121.040 120.400 -0.011 0.000 2.304 151 K HA -0.139 4.181 4.320 -0.000 0.000 0.204 151 K C 1.873 178.441 176.600 -0.054 0.000 1.044 151 K CA 1.758 58.039 56.287 -0.009 0.000 0.932 151 K CB 0.024 32.544 32.500 0.033 0.000 0.735 151 K HN 0.120 nan 8.250 nan 0.000 0.468 152 S N -0.011 115.627 115.700 -0.102 0.000 2.441 152 S HA 0.070 4.540 4.470 -0.000 0.000 0.224 152 S C 1.450 175.932 174.600 -0.196 0.000 1.043 152 S CA 0.107 58.162 58.200 -0.241 0.000 0.948 152 S CB -0.058 62.885 63.200 -0.429 0.000 0.810 152 S HN 0.338 nan 8.310 nan 0.000 0.504 153 R N 2.596 123.005 120.500 -0.152 0.000 2.208 153 R HA -0.187 4.153 4.340 -0.000 0.000 0.262 153 R C 1.524 177.756 176.300 -0.114 0.000 1.166 153 R CA 1.722 57.740 56.100 -0.136 0.000 0.987 153 R CB -0.606 29.632 30.300 -0.104 0.000 0.887 153 R HN 0.526 nan 8.270 nan 0.000 0.459 154 N N 0.848 119.490 118.700 -0.096 0.000 2.322 154 N HA -0.023 4.717 4.740 -0.000 0.000 0.194 154 N C 0.044 175.505 175.510 -0.081 0.000 1.126 154 N CA 0.129 53.133 53.050 -0.076 0.000 0.845 154 N CB 0.152 38.606 38.487 -0.055 0.000 0.976 154 N HN 0.142 nan 8.380 nan 0.000 0.475 155 L N 1.412 122.568 121.223 -0.111 0.000 2.380 155 L HA 0.105 4.445 4.340 -0.000 0.000 0.273 155 L C 1.485 178.302 176.870 -0.089 0.000 1.138 155 L CA -0.322 54.451 54.840 -0.110 0.000 0.832 155 L CB 0.839 42.796 42.059 -0.171 0.000 1.124 155 L HN 0.117 nan 8.230 nan 0.000 0.454 156 E N 2.385 122.547 120.200 -0.065 0.000 2.086 156 E HA -0.297 4.053 4.350 -0.000 0.000 0.205 156 E C 1.778 178.347 176.600 -0.052 0.000 1.027 156 E CA 1.418 57.789 56.400 -0.049 0.000 0.830 156 E CB -0.143 29.536 29.700 -0.035 0.000 0.751 156 E HN 0.501 nan 8.360 nan 0.000 0.456 157 L N 0.743 121.931 121.223 -0.059 0.000 2.005 157 L HA -0.193 4.147 4.340 -0.000 0.000 0.207 157 L C 2.338 179.169 176.870 -0.066 0.000 1.072 157 L CA 1.233 56.041 54.840 -0.052 0.000 0.744 157 L CB -0.587 41.443 42.059 -0.049 0.000 0.895 157 L HN 0.199 nan 8.230 nan 0.000 0.433 158 I N -0.536 119.970 120.570 -0.106 0.000 2.300 158 I HA -0.289 3.881 4.170 -0.000 0.000 0.252 158 I C 2.450 178.507 176.117 -0.101 0.000 1.119 158 I CA 1.199 62.421 61.300 -0.131 0.000 1.384 158 I CB -1.238 36.650 38.000 -0.188 0.000 1.062 158 I HN 0.342 nan 8.210 nan 0.000 0.426 159 R N 1.407 121.859 120.500 -0.080 0.000 2.213 159 R HA -0.157 4.183 4.340 -0.000 0.000 0.198 159 R C 2.138 178.413 176.300 -0.041 0.000 1.047 159 R CA 1.361 57.425 56.100 -0.059 0.000 0.951 159 R CB -1.224 29.047 30.300 -0.049 0.000 0.730 159 R HN 0.437 nan 8.270 nan 0.000 0.493 160 Q N 1.068 120.850 119.800 -0.030 0.000 2.167 160 Q HA -0.268 4.071 4.340 -0.000 0.000 0.218 160 Q C 1.764 177.756 176.000 -0.013 0.000 1.033 160 Q CA 2.162 57.955 55.803 -0.017 0.000 0.918 160 Q CB -0.586 28.145 28.738 -0.011 0.000 1.019 160 Q HN 0.410 nan 8.270 nan 0.000 0.417 161 N N 0.307 118.999 118.700 -0.014 0.000 2.069 161 N HA -0.138 4.602 4.740 -0.000 0.000 0.191 161 N C 1.649 177.162 175.510 0.006 0.000 1.031 161 N CA 1.111 54.160 53.050 -0.002 0.000 0.852 161 N CB -0.312 38.178 38.487 0.005 0.000 1.018 161 N HN 0.236 nan 8.380 nan 0.000 0.423 162 L N 1.661 122.878 121.223 -0.010 0.000 2.376 162 L HA -0.049 4.291 4.340 -0.000 0.000 0.219 162 L C 1.659 178.528 176.870 -0.002 0.000 1.133 162 L CA 1.403 56.242 54.840 -0.002 0.000 0.816 162 L CB -0.514 41.508 42.059 -0.061 0.000 0.933 162 L HN 0.009 nan 8.230 nan 0.000 0.449 163 E N 0.324 120.518 120.200 -0.011 0.000 2.107 163 E HA -0.037 4.313 4.350 -0.000 0.000 0.191 163 E C 2.053 178.648 176.600 -0.007 0.000 0.982 163 E CA 1.116 57.509 56.400 -0.011 0.000 0.809 163 E CB -0.111 29.582 29.700 -0.012 0.000 0.756 163 E HN 0.449 nan 8.360 nan 0.000 0.459 164 A N 0.245 123.061 122.820 -0.007 0.000 2.272 164 A HA -0.165 4.155 4.320 -0.000 0.000 0.213 164 A C 1.676 179.249 177.584 -0.018 0.000 1.183 164 A CA 1.002 53.033 52.037 -0.010 0.000 0.719 164 A CB -0.439 18.551 19.000 -0.016 0.000 0.771 164 A HN 0.176 nan 8.150 nan 0.000 0.484 165 M N -0.227 119.364 119.600 -0.014 0.000 2.299 165 M HA 0.066 4.546 4.480 -0.000 0.000 0.264 165 M C 0.336 176.624 176.300 -0.020 0.000 1.095 165 M CA 0.648 55.936 55.300 -0.021 0.000 1.165 165 M CB -0.930 31.668 32.600 -0.004 0.000 1.349 165 M HN 0.101 nan 8.290 nan 0.000 0.446 166 K N 2.147 122.539 120.400 -0.014 0.000 2.364 166 K HA 0.028 4.348 4.320 -0.000 0.000 0.265 166 K C 1.162 177.753 176.600 -0.015 0.000 1.189 166 K CA 1.068 57.347 56.287 -0.014 0.000 1.224 166 K CB -0.947 31.546 32.500 -0.011 0.000 0.813 166 K HN 0.660 nan 8.250 nan 0.000 0.490 167 G N 3.122 111.911 108.800 -0.018 0.000 3.349 167 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.202 167 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.202 167 G C -0.149 174.737 174.900 -0.023 0.000 1.588 167 G CA -0.470 44.619 45.100 -0.018 0.000 1.198 167 G HN 0.489 nan 8.290 nan 0.000 0.588 168 R N 1.793 122.277 120.500 -0.026 0.000 2.734 168 R HA 0.660 5.000 4.340 -0.000 0.000 0.266 168 R C 0.342 176.611 176.300 -0.051 0.000 1.044 168 R CA 0.471 56.549 56.100 -0.036 0.000 1.128 168 R CB 0.338 30.614 30.300 -0.040 0.000 1.010 168 R HN 0.562 nan 8.270 nan 0.000 0.461 169 K N 0.164 120.529 120.400 -0.060 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 -0.894 55.346 56.287 -0.078 0.000 0.846 169 K CB 1.688 34.151 32.500 -0.063 0.000 1.141 169 K HN 0.146 nan 8.250 nan 0.000 0.434 170 V N 0.756 120.573 119.914 -0.163 0.000 3.214 170 V HA 0.298 4.418 4.120 -0.000 0.000 0.306 170 V C 0.864 176.752 176.094 -0.345 0.000 1.078 170 V CA -0.807 61.337 62.300 -0.260 0.000 1.077 170 V CB 1.195 32.840 31.823 -0.297 0.000 1.121 170 V HN 0.896 nan 8.190 nan 0.000 0.468 171 G N 1.133 109.575 108.800 -0.597 0.000 2.305 171 G HA2 0.203 4.163 3.960 -0.000 0.000 0.243 171 G HA3 0.203 4.163 3.960 -0.000 0.000 0.243 171 G C -1.916 172.492 174.900 -0.820 0.000 1.288 171 G CA -0.707 43.840 45.100 -0.922 0.000 0.901 171 G HN 0.688 nan 8.290 nan 0.000 0.516 172 P HA -0.072 nan 4.420 nan 0.000 0.303 172 P C -0.044 177.391 177.300 0.225 0.000 1.438 172 P CA 0.962 64.109 63.100 0.079 0.000 0.737 172 P CB -0.525 31.298 31.700 0.206 0.000 1.402 173 W N -3.072 118.209 121.300 -0.032 0.000 1.197 173 W HA 0.372 5.032 4.660 -0.000 0.000 0.197 173 W C -1.374 175.104 176.519 -0.067 0.000 0.758 173 W CA -0.393 56.907 57.345 -0.075 0.000 1.092 173 W CB -0.287 29.131 29.460 -0.071 0.000 0.854 173 W HN -0.318 nan 8.180 nan 0.000 0.413 174 L N 2.623 123.532 121.223 -0.523 0.000 2.445 174 L HA 0.703 5.043 4.340 -0.000 0.000 0.262 174 L C 0.413 177.121 176.870 -0.270 0.000 0.974 174 L CA -0.900 53.696 54.840 -0.406 0.000 0.822 174 L CB 2.298 43.994 42.059 -0.604 0.000 1.339 174 L HN 0.089 nan 8.230 nan 0.000 0.409 175 S N 1.729 117.333 115.700 -0.161 0.000 2.713 175 S HA 0.913 5.383 4.470 -0.000 0.000 0.296 175 S C -0.891 173.652 174.600 -0.095 0.000 1.114 175 S CA -0.811 57.323 58.200 -0.111 0.000 0.997 175 S CB 2.328 65.490 63.200 -0.063 0.000 1.249 175 S HN 0.463 nan 8.310 nan 0.000 0.534 176 L N 0.841 122.032 121.223 -0.054 0.000 2.949 176 L HA 0.388 4.728 4.340 -0.000 0.000 0.258 176 L C -1.991 174.881 176.870 0.003 0.000 0.941 176 L CA -0.114 54.713 54.840 -0.022 0.000 1.053 176 L CB 1.867 43.899 42.059 -0.045 0.000 1.550 176 L HN 0.910 nan 8.230 nan 0.000 0.493 177 D N 4.426 124.842 120.400 0.028 0.000 2.524 177 D HA 0.170 4.810 4.640 -0.000 0.000 0.222 177 D C 1.191 177.510 176.300 0.031 0.000 1.142 177 D CA -0.033 53.980 54.000 0.021 0.000 0.973 177 D CB 1.045 41.857 40.800 0.021 0.000 1.025 177 D HN 0.470 nan 8.370 nan 0.000 0.519 178 V N 3.438 123.367 119.914 0.025 0.000 2.370 178 V HA -0.314 3.806 4.120 -0.000 0.000 0.252 178 V C 2.029 178.125 176.094 0.004 0.000 1.068 178 V CA 1.967 64.283 62.300 0.027 0.000 1.061 178 V CB -0.463 31.366 31.823 0.011 0.000 0.656 178 V HN 0.519 nan 8.190 nan 0.000 0.455 179 E N 0.698 120.894 120.200 -0.006 0.000 2.158 179 E HA 0.030 4.380 4.350 -0.000 0.000 0.191 179 E C 2.022 178.607 176.600 -0.024 0.000 0.982 179 E CA 0.950 57.339 56.400 -0.018 0.000 0.823 179 E CB -0.319 29.372 29.700 -0.015 0.000 0.766 179 E HN 0.594 nan 8.360 nan 0.000 0.468 180 G N 0.656 109.448 108.800 -0.012 0.000 3.523 180 G HA2 0.203 4.163 3.960 -0.000 0.000 0.270 180 G HA3 0.203 4.163 3.960 -0.000 0.000 0.270 180 G C -0.104 174.792 174.900 -0.007 0.000 1.134 180 G CA -0.593 44.499 45.100 -0.013 0.000 0.825 180 G HN -0.008 nan 8.290 nan 0.000 0.534 181 M N 0.259 119.853 119.600 -0.009 0.000 3.632 181 M HA -0.240 4.240 4.480 -0.000 0.000 0.160 181 M C 1.081 177.445 176.300 0.106 0.000 1.466 181 M CA 0.892 56.202 55.300 0.016 0.000 0.970 181 M CB -0.695 31.775 32.600 -0.217 0.000 1.315 181 M HN 0.361 nan 8.290 nan 0.000 0.483 182 K N 0.870 121.360 120.400 0.150 0.000 2.639 182 K HA 0.587 4.907 4.320 -0.000 0.000 0.242 182 K C 0.704 177.380 176.600 0.126 0.000 1.386 182 K CA 0.020 56.386 56.287 0.132 0.000 0.780 182 K CB 0.471 33.010 32.500 0.065 0.000 1.790 182 K HN 0.758 nan 8.250 nan 0.000 0.369 183 G N 3.198 112.033 108.800 0.059 0.000 3.188 183 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.683 183 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.683 183 G C -0.839 174.069 174.900 0.013 0.000 1.164 183 G CA 0.065 45.168 45.100 0.005 0.000 1.059 183 G HN 0.207 nan 8.290 nan 0.000 0.570 184 K N 0.547 120.951 120.400 0.007 0.000 2.288 184 K HA 0.662 4.982 4.320 -0.000 0.000 0.234 184 K C -0.473 176.187 176.600 0.100 0.000 1.037 184 K CA -0.898 55.422 56.287 0.054 0.000 0.914 184 K CB 1.258 33.783 32.500 0.041 0.000 1.197 184 K HN 0.433 nan 8.250 nan 0.000 0.471 185 F N 2.637 122.594 119.950 0.012 0.000 2.300 185 F HA 0.246 4.772 4.527 -0.000 0.000 0.364 185 F C 0.325 176.184 175.800 0.098 0.000 1.090 185 F CA -0.702 57.340 58.000 0.070 0.000 1.200 185 F CB -0.260 38.792 39.000 0.086 0.000 1.493 185 F HN 0.401 nan 8.300 nan 0.000 0.518 186 L N 3.555 124.630 121.223 -0.246 0.000 2.275 186 L HA 0.047 4.387 4.340 -0.000 0.000 0.215 186 L C 1.056 177.676 176.870 -0.418 0.000 1.119 186 L CA 0.765 55.455 54.840 -0.250 0.000 0.790 186 L CB -0.367 41.629 42.059 -0.104 0.000 0.919 186 L HN 0.606 nan 8.230 nan 0.000 0.443 187 R N -0.333 119.701 120.500 -0.776 0.000 4.106 187 R HA 0.068 4.408 4.340 -0.000 0.000 0.252 187 R C -1.431 174.596 176.300 -0.456 0.000 0.977 187 R CA -0.727 54.975 56.100 -0.664 0.000 1.118 187 R CB 0.536 30.700 30.300 -0.226 0.000 1.237 187 R HN -0.001 nan 8.270 nan 0.000 0.587 188 L N 6.408 127.555 121.223 -0.127 0.000 2.737 188 L HA 0.093 4.433 4.340 -0.000 0.000 0.275 188 L C -1.583 175.157 176.870 -0.216 0.000 1.179 188 L CA -0.558 54.355 54.840 0.121 0.000 0.970 188 L CB 0.386 42.517 42.059 0.120 0.000 1.268 188 L HN 0.490 nan 8.230 nan 0.000 0.485 189 P HA -0.101 nan 4.420 nan 0.000 0.275 189 P C -1.231 175.790 177.300 -0.466 0.000 1.271 189 P CA 0.047 62.530 63.100 -1.027 0.000 0.861 189 P CB 0.404 31.161 31.700 -1.571 0.000 1.071 190 D N -2.805 117.355 120.400 -0.400 0.000 2.575 190 D HA 0.249 4.889 4.640 -0.000 0.000 0.236 190 D C 1.161 177.387 176.300 -0.123 0.000 1.075 190 D CA -0.792 53.099 54.000 -0.181 0.000 0.860 190 D CB 1.350 42.090 40.800 -0.100 0.000 1.475 190 D HN 0.072 nan 8.370 nan 0.000 0.474 191 R N 2.053 122.515 120.500 -0.062 0.000 2.191 191 R HA -0.278 4.062 4.340 -0.000 0.000 0.248 191 R C 1.301 177.597 176.300 -0.007 0.000 1.127 191 R CA 2.530 58.618 56.100 -0.021 0.000 0.943 191 R CB -0.585 29.715 30.300 -0.001 0.000 0.891 191 R HN 0.611 nan 8.270 nan 0.000 0.439 192 E N -0.030 120.168 120.200 -0.002 0.000 2.106 192 E HA -0.113 4.236 4.350 -0.000 0.000 0.192 192 E C 1.633 178.253 176.600 0.033 0.000 0.984 192 E CA 1.563 57.975 56.400 0.019 0.000 0.806 192 E CB -0.186 29.527 29.700 0.022 0.000 0.750 192 E HN 0.449 nan 8.360 nan 0.000 0.458 193 D N -0.081 120.327 120.400 0.015 0.000 2.092 193 D HA -0.141 4.499 4.640 -0.000 0.000 0.193 193 D C 0.223 176.571 176.300 0.080 0.000 0.994 193 D CA 0.718 54.759 54.000 0.068 0.000 0.828 193 D CB -0.145 40.645 40.800 -0.018 0.000 0.963 193 D HN 0.121 nan 8.370 nan 0.000 0.450 194 L N 1.474 122.698 121.223 0.001 0.000 2.536 194 L HA 0.205 4.545 4.340 -0.000 0.000 0.282 194 L C 0.394 177.309 176.870 0.075 0.000 1.174 194 L CA -0.293 54.577 54.840 0.051 0.000 0.989 194 L CB -0.795 41.273 42.059 0.015 0.000 1.311 194 L HN -0.135 nan 8.230 nan 0.000 0.455 195 A N 5.429 128.308 122.820 0.097 0.000 3.004 195 A HA 0.470 4.790 4.320 -0.000 0.000 0.286 195 A C 0.026 177.669 177.584 0.099 0.000 1.632 195 A CA -0.326 51.763 52.037 0.087 0.000 1.339 195 A CB -0.440 18.611 19.000 0.086 0.000 1.136 195 A HN 0.491 nan 8.150 nan 0.000 0.577 196 L N 2.752 124.034 121.223 0.099 0.000 2.325 196 L HA 0.461 4.801 4.340 -0.000 0.000 0.278 196 L C -1.422 175.502 176.870 0.090 0.000 1.023 196 L CA -1.466 53.441 54.840 0.112 0.000 0.811 196 L CB 1.339 43.482 42.059 0.141 0.000 1.249 196 L HN 0.336 nan 8.230 nan 0.000 0.431 197 P HA 0.034 nan 4.420 nan 0.000 0.286 197 P C -0.449 176.876 177.300 0.042 0.000 1.577 197 P CA 0.320 63.455 63.100 0.059 0.000 0.805 197 P CB 0.036 31.770 31.700 0.057 0.000 1.706 198 V N 1.569 121.515 119.914 0.053 0.000 2.495 198 V HA 0.240 4.360 4.120 -0.000 0.000 0.298 198 V C 0.377 176.486 176.094 0.026 0.000 1.031 198 V CA -0.744 61.580 62.300 0.039 0.000 0.871 198 V CB 1.945 33.812 31.823 0.073 0.000 0.988 198 V HN 0.082 nan 8.190 nan 0.000 0.432 199 N N 4.392 123.092 118.700 -0.000 0.000 2.719 199 N HA 0.071 4.811 4.740 -0.000 0.000 0.243 199 N C 1.339 176.838 175.510 -0.018 0.000 1.104 199 N CA -0.274 52.771 53.050 -0.007 0.000 0.981 199 N CB 0.930 39.404 38.487 -0.022 0.000 1.290 199 N HN 0.809 nan 8.380 nan 0.000 0.513 200 E N 3.060 123.261 120.200 0.002 0.000 2.048 200 E HA -0.287 4.063 4.350 -0.000 0.000 0.202 200 E C 0.664 177.244 176.600 -0.035 0.000 1.021 200 E CA 1.380 57.774 56.400 -0.010 0.000 0.825 200 E CB -0.507 29.209 29.700 0.026 0.000 0.756 200 E HN 0.542 nan 8.360 nan 0.000 0.454 201 Q N 0.390 120.184 119.800 -0.010 0.000 2.404 201 Q HA -0.123 4.217 4.340 -0.000 0.000 0.214 201 Q C 2.373 178.359 176.000 -0.023 0.000 0.992 201 Q CA 1.118 56.918 55.803 -0.006 0.000 0.899 201 Q CB -0.196 28.545 28.738 0.006 0.000 0.921 201 Q HN 0.470 nan 8.270 nan 0.000 0.453 202 L N -1.115 120.079 121.223 -0.048 0.000 2.189 202 L HA -0.075 4.265 4.340 -0.000 0.000 0.199 202 L C 2.304 179.107 176.870 -0.112 0.000 1.074 202 L CA 0.361 55.163 54.840 -0.064 0.000 0.783 202 L CB -0.371 41.643 42.059 -0.074 0.000 0.955 202 L HN -0.017 nan 8.230 nan 0.000 0.460 203 V N 0.914 120.727 119.914 -0.169 0.000 2.439 203 V HA -0.334 3.786 4.120 -0.000 0.000 0.253 203 V C 2.325 178.188 176.094 -0.384 0.000 1.074 203 V CA 1.874 63.996 62.300 -0.297 0.000 1.076 203 V CB -0.576 31.084 31.823 -0.271 0.000 0.664 203 V HN 0.323 nan 8.190 nan 0.000 0.461 204 I N -0.034 120.394 120.570 -0.236 0.000 2.090 204 I HA -0.246 3.924 4.170 -0.000 0.000 0.236 204 I C 2.550 178.640 176.117 -0.045 0.000 1.064 204 I CA 1.851 63.077 61.300 -0.124 0.000 1.324 204 I CB -0.725 37.304 38.000 0.048 0.000 1.044 204 I HN 0.279 nan 8.210 nan 0.000 0.399 205 E N 0.555 120.748 120.200 -0.012 0.000 2.208 205 E HA -0.299 4.051 4.350 -0.000 0.000 0.202 205 E C 2.009 178.617 176.600 0.013 0.000 1.014 205 E CA 1.595 58.007 56.400 0.020 0.000 0.819 205 E CB -0.364 29.347 29.700 0.019 0.000 0.735 205 E HN 0.463 nan 8.360 nan 0.000 0.469 206 F N -0.113 119.703 119.950 -0.223 0.000 2.408 206 F HA -0.171 4.356 4.527 -0.000 0.000 0.300 206 F C 1.183 176.913 175.800 -0.117 0.000 1.090 206 F CA 1.183 59.026 58.000 -0.261 0.000 1.427 206 F CB -0.012 38.672 39.000 -0.527 0.000 1.070 206 F HN 0.029 nan 8.300 nan 0.000 0.549 207 Y N -1.722 118.466 120.300 -0.186 0.000 2.458 207 Y HA 0.090 4.640 4.550 -0.000 0.000 0.256 207 Y C 2.183 178.059 175.900 -0.040 0.000 1.159 207 Y CA -0.047 57.953 58.100 -0.166 0.000 1.261 207 Y CB 0.118 38.587 38.460 0.016 0.000 1.119 207 Y HN -0.089 nan 8.280 nan 0.000 0.524 208 S N -0.198 115.566 115.700 0.108 0.000 2.470 208 S HA 0.059 4.529 4.470 -0.000 0.000 0.225 208 S C 0.927 175.538 174.600 0.018 0.000 1.006 208 S CA 0.599 58.845 58.200 0.077 0.000 0.934 208 S CB 0.171 63.410 63.200 0.064 0.000 0.778 208 S HN 0.285 nan 8.310 nan 0.000 0.517 209 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 56.063 56.100 -0.061 0.000 0.921 209 R CB 0.000 30.284 30.300 -0.027 0.000 0.687 209 R HN 0.000 nan 8.270 nan 0.000 0.535