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 2v46_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 0.000 174.915 174.900 0.026 0.000 0.946 2 G CA 0.000 45.114 45.100 0.023 0.000 0.502 3 R N -0.662 119.862 120.500 0.039 0.000 2.191 3 R HA -0.301 4.039 4.340 -0.000 0.000 0.177 3 R C 0.896 177.236 176.300 0.067 0.000 0.541 3 R CA 1.310 57.444 56.100 0.056 0.000 0.502 3 R CB -1.999 28.320 30.300 0.032 0.000 1.643 3 R HN 1.707 nan 8.270 nan 0.000 0.542 4 Y N 2.547 122.845 120.300 -0.003 0.000 2.312 4 Y HA -0.536 4.014 4.550 -0.000 0.000 0.177 4 Y C 1.423 177.319 175.900 -0.006 0.000 1.282 4 Y CA 2.733 60.828 58.100 -0.008 0.000 0.829 4 Y CB -0.394 38.056 38.460 -0.018 0.000 0.626 4 Y HN 0.806 nan 8.280 nan 0.000 0.596 5 I N -4.798 115.529 120.570 -0.405 0.000 1.556 5 I HA -0.253 3.917 4.170 -0.000 0.000 0.310 5 I C 1.150 176.867 176.117 -0.667 0.000 3.209 5 I CA 0.593 61.632 61.300 -0.436 0.000 1.061 5 I CB -1.911 35.873 38.000 -0.360 0.000 2.593 5 I HN 0.805 nan 8.210 nan 0.000 0.697 6 G N 2.111 110.554 108.800 -0.596 0.000 2.871 6 G HA2 -0.127 3.833 3.960 -0.000 0.000 1.024 6 G HA3 -0.127 3.833 3.960 -0.000 0.000 1.024 6 G C -2.497 172.393 174.900 -0.016 0.000 1.385 6 G CA 0.317 45.215 45.100 -0.336 0.000 0.970 6 G HN 0.597 nan 8.290 nan 0.000 0.578 7 P HA 0.078 nan 4.420 nan 0.000 0.261 7 P C 0.672 178.138 177.300 0.277 0.000 1.158 7 P CA 0.173 63.368 63.100 0.158 0.000 0.758 7 P CB 0.531 32.300 31.700 0.115 0.000 0.763 8 V N 3.479 123.482 119.914 0.149 0.000 4.262 8 V HA 0.033 4.153 4.120 -0.000 0.000 0.188 8 V C 0.997 177.084 176.094 -0.013 0.000 1.073 8 V CA 0.207 62.555 62.300 0.081 0.000 1.445 8 V CB -0.527 31.337 31.823 0.069 0.000 1.904 8 V HN 0.456 nan 8.190 nan 0.000 0.449 9 C N 2.945 122.226 119.300 -0.032 0.000 1.876 9 C HA -0.025 4.435 4.460 -0.000 0.000 0.471 9 C C 1.743 176.699 174.990 -0.057 0.000 1.351 9 C CA 2.037 61.015 59.018 -0.066 0.000 1.621 9 C CB -2.324 25.376 27.740 -0.066 0.000 2.962 9 C HN 0.772 nan 8.230 nan 0.000 0.613 10 R N 1.084 121.541 120.500 -0.072 0.000 2.073 10 R HA 0.060 4.400 4.340 -0.000 0.000 0.091 10 R C 1.103 177.352 176.300 -0.086 0.000 0.842 10 R CA -0.126 55.938 56.100 -0.059 0.000 2.683 10 R CB -0.349 29.933 30.300 -0.029 0.000 1.313 10 R HN 0.549 nan 8.270 nan 0.000 0.513 11 L N -0.065 121.087 121.223 -0.119 0.000 2.286 11 L HA 0.179 4.519 4.340 -0.000 0.000 0.203 11 L C 2.170 178.961 176.870 -0.131 0.000 1.068 11 L CA 0.361 55.116 54.840 -0.142 0.000 0.811 11 L CB -0.370 41.572 42.059 -0.195 0.000 0.989 11 L HN 0.161 nan 8.230 nan 0.000 0.467 12 C N 0.674 119.890 119.300 -0.139 0.000 2.434 12 C HA -0.099 4.361 4.460 -0.000 0.000 0.298 12 C C 2.493 177.391 174.990 -0.153 0.000 1.495 12 C CA 0.937 59.856 59.018 -0.165 0.000 1.756 12 C CB -1.242 26.389 27.740 -0.182 0.000 1.647 12 C HN 0.403 nan 8.230 nan 0.000 0.579 13 R N -0.723 119.703 120.500 -0.124 0.000 2.051 13 R HA 0.278 4.618 4.340 -0.000 0.000 0.121 13 R C 2.063 178.313 176.300 -0.082 0.000 1.832 13 R CA 0.032 56.067 56.100 -0.109 0.000 1.595 13 R CB -0.435 29.809 30.300 -0.094 0.000 1.315 13 R HN 0.065 nan 8.270 nan 0.000 0.472 14 R N 0.932 121.399 120.500 -0.056 0.000 2.324 14 R HA -0.311 4.029 4.340 -0.000 0.000 0.178 14 R C 1.425 177.698 176.300 -0.044 0.000 0.964 14 R CA 2.874 58.951 56.100 -0.039 0.000 0.234 14 R CB -1.620 28.648 30.300 -0.054 0.000 0.616 14 R HN 0.607 nan 8.270 nan 0.000 0.229 15 E N 0.036 120.198 120.200 -0.062 0.000 2.476 15 E HA -0.039 4.311 4.350 -0.000 0.000 0.206 15 E C 1.460 178.034 176.600 -0.043 0.000 1.079 15 E CA 1.456 57.822 56.400 -0.057 0.000 0.891 15 E CB -0.773 28.888 29.700 -0.064 0.000 0.821 15 E HN 0.737 nan 8.360 nan 0.000 0.572 16 G N -1.286 107.488 108.800 -0.043 0.000 2.377 16 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.250 16 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.250 16 G C 0.638 175.511 174.900 -0.046 0.000 1.039 16 G CA 0.630 45.709 45.100 -0.036 0.000 0.625 16 G HN 0.264 nan 8.290 nan 0.000 0.526 17 V N 0.454 120.340 119.914 -0.047 0.000 3.369 17 V HA 0.669 4.789 4.120 -0.000 0.000 0.309 17 V C 0.640 176.685 176.094 -0.082 0.000 1.069 17 V CA -0.198 62.075 62.300 -0.044 0.000 1.042 17 V CB 1.744 33.555 31.823 -0.020 0.000 1.192 17 V HN 0.399 nan 8.190 nan 0.000 0.447 18 K N 0.591 120.935 120.400 -0.094 0.000 2.316 18 K HA 0.644 4.964 4.320 -0.000 0.000 0.251 18 K C -2.021 174.474 176.600 -0.175 0.000 0.934 18 K CA -0.701 55.469 56.287 -0.195 0.000 0.802 18 K CB 1.589 33.891 32.500 -0.330 0.000 1.171 18 K HN 0.397 nan 8.250 nan 0.000 0.426 19 L N 4.599 125.698 121.223 -0.207 0.000 2.318 19 L HA 0.312 4.651 4.340 -0.000 0.000 0.277 19 L C -0.919 175.847 176.870 -0.173 0.000 1.008 19 L CA -0.385 54.384 54.840 -0.119 0.000 0.846 19 L CB 0.879 42.874 42.059 -0.107 0.000 1.220 19 L HN 0.583 nan 8.230 nan 0.000 0.423 20 Y N 4.093 124.298 120.300 -0.158 0.000 3.096 20 Y HA 0.054 4.604 4.550 0.000 0.000 0.377 20 Y C 1.309 177.100 175.900 -0.182 0.000 1.107 20 Y CA 0.185 58.164 58.100 -0.201 0.000 2.045 20 Y CB -0.349 37.962 38.460 -0.248 0.000 2.203 20 Y HN 0.566 nan 8.280 nan 0.000 0.408 21 L N -0.130 121.043 121.223 -0.083 0.000 2.558 21 L HA -0.027 4.313 4.340 -0.000 0.000 0.225 21 L C 1.623 178.441 176.870 -0.087 0.000 1.128 21 L CA 0.568 55.335 54.840 -0.123 0.000 0.868 21 L CB 0.122 42.111 42.059 -0.116 0.000 1.006 21 L HN 0.400 nan 8.230 nan 0.000 0.454 22 K N -0.673 119.687 120.400 -0.067 0.000 2.029 22 K HA 0.169 4.489 4.320 -0.000 0.000 0.205 22 K C 1.330 177.943 176.600 0.022 0.000 1.042 22 K CA 0.807 57.076 56.287 -0.031 0.000 0.949 22 K CB 0.012 32.480 32.500 -0.054 0.000 0.740 22 K HN 0.367 nan 8.250 nan 0.000 0.442 23 G N 1.044 109.865 108.800 0.034 0.000 3.185 23 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.242 23 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.242 23 G C 0.802 175.838 174.900 0.226 0.000 1.754 23 G CA 0.213 45.408 45.100 0.158 0.000 1.225 23 G HN 0.222 nan 8.290 nan 0.000 0.539 24 E N 0.908 121.256 120.200 0.247 0.000 1.984 24 E HA -0.119 4.231 4.350 -0.000 0.000 0.203 24 E C 2.464 179.206 176.600 0.236 0.000 0.998 24 E CA 1.691 58.260 56.400 0.283 0.000 0.865 24 E CB -0.541 29.257 29.700 0.164 0.000 0.806 24 E HN 0.467 nan 8.360 nan 0.000 0.504 25 R N -0.053 120.520 120.500 0.123 0.000 2.178 25 R HA -0.201 4.139 4.340 -0.000 0.000 0.257 25 R C 2.427 178.753 176.300 0.043 0.000 1.163 25 R CA 1.832 57.978 56.100 0.076 0.000 0.981 25 R CB -0.782 29.539 30.300 0.035 0.000 0.878 25 R HN 0.302 nan 8.270 nan 0.000 0.454 26 C N 0.072 119.359 119.300 -0.022 0.000 2.460 26 C HA -0.051 4.409 4.460 -0.000 0.000 0.291 26 C C 1.365 176.253 174.990 -0.169 0.000 1.493 26 C CA 0.387 59.304 59.018 -0.167 0.000 1.748 26 C CB -1.407 26.179 27.740 -0.257 0.000 1.656 26 C HN 0.545 nan 8.230 nan 0.000 0.576 27 Y N -1.315 119.037 120.300 0.086 0.000 2.483 27 Y HA 0.137 4.687 4.550 -0.000 0.000 0.258 27 Y C 2.059 177.995 175.900 0.061 0.000 1.083 27 Y CA -0.150 58.023 58.100 0.121 0.000 1.283 27 Y CB -0.015 38.519 38.460 0.124 0.000 1.178 27 Y HN 0.100 nan 8.280 nan 0.000 0.515 28 S N 1.745 117.558 115.700 0.189 0.000 2.536 28 S HA 0.028 4.498 4.470 -0.000 0.000 0.248 28 S C -1.897 172.740 174.600 0.062 0.000 1.287 28 S CA -0.372 57.890 58.200 0.104 0.000 0.978 28 S CB -0.608 62.635 63.200 0.072 0.000 0.992 28 S HN 0.111 nan 8.310 nan 0.000 0.539 29 P HA 0.356 nan 4.420 nan 0.000 0.223 29 P C -1.161 176.137 177.300 -0.003 0.000 1.878 29 P CA -0.160 62.950 63.100 0.016 0.000 1.038 29 P CB -0.629 31.081 31.700 0.016 0.000 1.774 30 K N -1.529 118.864 120.400 -0.012 0.000 3.361 30 K HA 0.085 4.405 4.320 -0.000 0.000 0.150 30 K C 0.510 177.079 176.600 -0.052 0.000 0.968 30 K CA -0.311 55.957 56.287 -0.031 0.000 0.987 30 K CB -1.236 31.255 32.500 -0.015 0.000 0.646 30 K HN 0.055 nan 8.250 nan 0.000 0.392 31 C N 0.984 120.235 119.300 -0.082 0.000 2.511 31 C HA 0.487 4.947 4.460 -0.000 0.000 0.300 31 C C 1.765 176.685 174.990 -0.116 0.000 1.393 31 C CA 0.657 59.606 59.018 -0.114 0.000 1.637 31 C CB -1.929 25.695 27.740 -0.194 0.000 1.637 31 C HN 0.820 nan 8.230 nan 0.000 0.595 32 A N -0.094 122.668 122.820 -0.096 0.000 4.320 32 A HA -0.429 3.891 4.320 -0.000 0.000 0.253 32 A C 1.536 179.033 177.584 -0.146 0.000 0.699 32 A CA 2.241 54.216 52.037 -0.103 0.000 1.188 32 A CB -2.284 16.662 19.000 -0.090 0.000 1.126 32 A HN 0.965 nan 8.150 nan 0.000 0.699 33 M N -0.069 119.436 119.600 -0.158 0.000 2.082 33 M HA -0.064 4.415 4.480 -0.000 0.000 0.258 33 M C 1.137 177.337 176.300 -0.166 0.000 1.069 33 M CA 2.793 57.984 55.300 -0.181 0.000 1.102 33 M CB -0.268 32.222 32.600 -0.184 0.000 1.336 33 M HN 0.438 nan 8.290 nan 0.000 0.404 34 E N 0.316 120.439 120.200 -0.128 0.000 2.424 34 E HA 0.084 4.434 4.350 -0.000 0.000 0.237 34 E C 0.360 176.907 176.600 -0.090 0.000 1.381 34 E CA 0.253 56.596 56.400 -0.094 0.000 1.587 34 E CB -0.324 29.340 29.700 -0.061 0.000 1.398 34 E HN 0.558 nan 8.360 nan 0.000 0.439 35 R N -0.445 119.978 120.500 -0.130 0.000 2.570 35 R HA 0.268 4.607 4.340 -0.000 0.000 0.203 35 R C -0.043 176.137 176.300 -0.200 0.000 0.968 35 R CA -0.207 55.824 56.100 -0.115 0.000 1.514 35 R CB 0.882 31.131 30.300 -0.085 0.000 1.719 35 R HN -0.126 nan 8.270 nan 0.000 0.503 36 R N 1.585 121.874 120.500 -0.352 0.000 2.924 36 R HA 0.159 4.499 4.340 -0.000 0.000 0.233 36 R C -2.435 173.386 176.300 -0.799 0.000 1.685 36 R CA -0.984 54.622 56.100 -0.822 0.000 1.462 36 R CB 1.621 31.509 30.300 -0.687 0.000 1.542 36 R HN -0.071 nan 8.270 nan 0.000 0.667 37 P HA -0.162 nan 4.420 nan 0.000 0.234 37 P C -0.490 176.700 177.300 -0.184 0.000 1.162 37 P CA 1.054 63.991 63.100 -0.272 0.000 0.759 37 P CB -0.041 31.579 31.700 -0.133 0.000 0.813 38 Y N -2.608 117.680 120.300 -0.021 0.000 2.496 38 Y HA 0.770 5.320 4.550 -0.000 0.000 0.331 38 Y C -2.512 173.377 175.900 -0.019 0.000 1.140 38 Y CA -4.486 53.604 58.100 -0.016 0.000 1.166 38 Y CB -0.871 37.585 38.460 -0.007 0.000 1.249 38 Y HN -0.311 nan 8.280 nan 0.000 0.479 39 P HA 0.033 nan 4.420 nan 0.000 0.276 39 P C -2.327 175.094 177.300 0.201 0.000 1.264 39 P CA -0.339 62.840 63.100 0.132 0.000 0.815 39 P CB 0.103 31.856 31.700 0.088 0.000 1.121 40 P HA 0.238 nan 4.420 nan 0.000 0.346 40 P C -0.113 177.229 177.300 0.070 0.000 1.306 40 P CA 0.081 63.239 63.100 0.098 0.000 0.778 40 P CB 0.053 31.783 31.700 0.050 0.000 1.710 41 G N -0.424 108.397 108.800 0.036 0.000 2.916 41 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.533 41 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.533 41 G C 0.840 175.705 174.900 -0.058 0.000 1.516 41 G CA 0.324 45.421 45.100 -0.005 0.000 0.944 41 G HN 0.668 nan 8.290 nan 0.000 0.555 42 Q N -0.265 119.436 119.800 -0.164 0.000 2.135 42 Q HA -0.189 4.151 4.340 -0.000 0.000 0.204 42 Q C 1.837 177.680 176.000 -0.262 0.000 0.981 42 Q CA 2.571 58.223 55.803 -0.252 0.000 0.856 42 Q CB -0.175 28.333 28.738 -0.383 0.000 0.902 42 Q HN 0.828 nan 8.270 nan 0.000 0.425 43 H N -1.212 117.837 119.070 -0.035 0.000 2.663 43 H HA 0.087 4.643 4.556 -0.000 0.000 0.319 43 H C 1.886 177.167 175.328 -0.078 0.000 1.063 43 H CA 1.247 57.265 56.048 -0.050 0.000 1.393 43 H CB -0.920 28.824 29.762 -0.030 0.000 1.550 43 H HN 0.389 nan 8.280 nan 0.000 0.689 44 G N 0.817 109.685 108.800 0.114 0.000 4.637 44 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.359 44 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.359 44 G C 0.627 175.489 174.900 -0.063 0.000 1.577 44 G CA 1.217 46.343 45.100 0.043 0.000 1.463 44 G HN 0.651 nan 8.290 nan 0.000 0.849 45 Q N 1.242 120.848 119.800 -0.323 0.000 3.004 45 Q HA 0.599 4.939 4.340 -0.000 0.000 0.256 45 Q C -0.125 175.739 176.000 -0.226 0.000 1.387 45 Q CA 0.371 55.867 55.803 -0.512 0.000 0.962 45 Q CB -0.171 27.846 28.738 -1.202 0.000 1.676 45 Q HN 0.613 nan 8.270 nan 0.000 0.568 46 K N 0.873 121.213 120.400 -0.099 0.000 2.575 46 K HA 0.277 4.596 4.320 -0.000 0.000 0.279 46 K C -1.125 175.458 176.600 -0.028 0.000 0.969 46 K CA -1.119 55.137 56.287 -0.052 0.000 0.868 46 K CB 1.897 34.382 32.500 -0.026 0.000 1.457 46 K HN 0.326 nan 8.250 nan 0.000 0.426 47 R N 1.596 122.083 120.500 -0.022 0.000 2.936 47 R HA 0.008 4.348 4.340 -0.000 0.000 0.361 47 R C -0.823 175.465 176.300 -0.019 0.000 0.873 47 R CA 0.281 56.372 56.100 -0.015 0.000 1.041 47 R CB -0.383 29.908 30.300 -0.015 0.000 0.924 47 R HN 0.582 nan 8.270 nan 0.000 0.401 48 A N 5.305 128.118 122.820 -0.012 0.000 2.306 48 A HA 0.433 4.753 4.320 -0.000 0.000 0.314 48 A C -0.227 177.350 177.584 -0.011 0.000 1.164 48 A CA -0.708 51.320 52.037 -0.014 0.000 0.822 48 A CB 0.835 19.832 19.000 -0.004 0.000 1.130 48 A HN 0.816 nan 8.150 nan 0.000 0.496 49 R N 0.687 121.178 120.500 -0.015 0.000 2.674 49 R HA 0.310 4.650 4.340 -0.000 0.000 0.266 49 R C 0.190 176.487 176.300 -0.006 0.000 1.016 49 R CA -1.066 55.028 56.100 -0.010 0.000 1.062 49 R CB 0.754 31.048 30.300 -0.011 0.000 1.142 49 R HN 0.818 nan 8.270 nan 0.000 0.517 50 R N 2.536 123.035 120.500 -0.002 0.000 2.504 50 R HA -0.036 4.304 4.340 -0.000 0.000 0.302 50 R C -2.202 174.100 176.300 0.003 0.000 0.893 50 R CA -0.253 55.848 56.100 0.001 0.000 1.138 50 R CB -0.306 29.996 30.300 0.004 0.000 0.880 50 R HN 0.358 nan 8.270 nan 0.000 0.415 51 P HA 0.036 nan 4.420 nan 0.000 0.275 51 P C -0.595 176.715 177.300 0.016 0.000 1.228 51 P CA -0.205 62.895 63.100 -0.000 0.000 0.786 51 P CB 0.715 32.404 31.700 -0.018 0.000 0.927 52 S N 0.782 116.505 115.700 0.038 0.000 2.563 52 S HA -0.022 4.448 4.470 -0.000 0.000 0.284 52 S C 0.539 175.185 174.600 0.078 0.000 1.331 52 S CA -0.067 58.177 58.200 0.075 0.000 1.047 52 S CB 0.197 63.481 63.200 0.140 0.000 0.859 52 S HN 0.356 nan 8.310 nan 0.000 0.514 53 D N 0.823 121.275 120.400 0.086 0.000 2.172 53 D HA -0.189 4.451 4.640 -0.000 0.000 0.196 53 D C 1.329 177.702 176.300 0.123 0.000 0.999 53 D CA 2.072 56.121 54.000 0.083 0.000 0.856 53 D CB -0.431 40.416 40.800 0.079 0.000 0.934 53 D HN 0.784 nan 8.370 nan 0.000 0.453 54 Y N 1.232 121.545 120.300 0.023 0.000 2.220 54 Y HA 0.012 4.562 4.550 -0.000 0.000 0.291 54 Y C 2.307 178.221 175.900 0.023 0.000 1.129 54 Y CA 1.183 59.309 58.100 0.042 0.000 1.161 54 Y CB -0.615 37.872 38.460 0.045 0.000 0.997 54 Y HN -0.042 nan 8.280 nan 0.000 0.522 55 A N 0.269 123.036 122.820 -0.088 0.000 1.896 55 A HA -0.260 4.060 4.320 -0.000 0.000 0.220 55 A C 2.340 179.783 177.584 -0.236 0.000 1.206 55 A CA 2.804 54.713 52.037 -0.214 0.000 0.647 55 A CB -1.525 17.443 19.000 -0.053 0.000 0.828 55 A HN 0.378 nan 8.150 nan 0.000 0.455 56 V N -0.217 119.623 119.914 -0.124 0.000 2.216 56 V HA -0.303 3.817 4.120 -0.000 0.000 0.242 56 V C 2.454 178.467 176.094 -0.135 0.000 1.042 56 V CA 2.347 64.588 62.300 -0.099 0.000 0.991 56 V CB -0.936 30.865 31.823 -0.037 0.000 0.633 56 V HN 0.608 nan 8.190 nan 0.000 0.449 57 R N -0.383 120.068 120.500 -0.081 0.000 2.267 57 R HA -0.219 4.121 4.340 -0.000 0.000 0.259 57 R C 1.983 178.168 176.300 -0.192 0.000 1.192 57 R CA 1.553 57.629 56.100 -0.040 0.000 1.013 57 R CB -0.433 29.918 30.300 0.085 0.000 0.877 57 R HN 0.443 nan 8.270 nan 0.000 0.474 58 L N 0.424 121.390 121.223 -0.428 0.000 2.228 58 L HA -0.016 4.324 4.340 -0.000 0.000 0.196 58 L C 1.915 178.485 176.870 -0.499 0.000 1.162 58 L CA 1.071 55.456 54.840 -0.759 0.000 0.801 58 L CB -0.649 40.846 42.059 -0.940 0.000 0.983 58 L HN 0.077 nan 8.230 nan 0.000 0.471 59 R N 0.231 120.515 120.500 -0.359 0.000 2.270 59 R HA -0.332 4.008 4.340 -0.000 0.000 0.260 59 R C 1.887 178.080 176.300 -0.178 0.000 1.127 59 R CA 2.388 58.350 56.100 -0.229 0.000 0.969 59 R CB -0.919 29.286 30.300 -0.159 0.000 0.918 59 R HN 0.523 nan 8.270 nan 0.000 0.455 60 E N 0.902 121.015 120.200 -0.146 0.000 2.002 60 E HA -0.228 4.122 4.350 -0.000 0.000 0.213 60 E C 1.884 178.464 176.600 -0.033 0.000 1.024 60 E CA 1.906 58.271 56.400 -0.059 0.000 0.876 60 E CB -0.269 29.417 29.700 -0.024 0.000 0.799 60 E HN 0.112 nan 8.360 nan 0.000 0.497 61 K N 0.045 120.416 120.400 -0.048 0.000 2.117 61 K HA -0.337 3.983 4.320 -0.000 0.000 0.215 61 K C 1.921 178.541 176.600 0.032 0.000 1.053 61 K CA 2.176 58.517 56.287 0.091 0.000 0.935 61 K CB -0.397 32.020 32.500 -0.139 0.000 0.719 61 K HN 0.230 nan 8.250 nan 0.000 0.460 62 Q N 0.964 120.665 119.800 -0.165 0.000 1.921 62 Q HA -0.173 4.167 4.340 -0.000 0.000 0.208 62 Q C 2.254 178.171 176.000 -0.138 0.000 0.994 62 Q CA 1.591 57.284 55.803 -0.183 0.000 0.857 62 Q CB -0.555 28.058 28.738 -0.210 0.000 0.925 62 Q HN 0.410 nan 8.270 nan 0.000 0.421 63 K N 0.326 120.666 120.400 -0.099 0.000 1.998 63 K HA -0.275 4.045 4.320 -0.000 0.000 0.228 63 K C 2.164 178.754 176.600 -0.015 0.000 1.053 63 K CA 1.972 58.222 56.287 -0.062 0.000 0.988 63 K CB -0.597 31.883 32.500 -0.033 0.000 0.735 63 K HN 0.108 nan 8.250 nan 0.000 0.448 64 L N 1.546 122.817 121.223 0.079 0.000 2.013 64 L HA -0.336 4.004 4.340 -0.000 0.000 0.239 64 L C 2.441 179.415 176.870 0.174 0.000 1.100 64 L CA 2.703 57.678 54.840 0.224 0.000 0.826 64 L CB -1.224 41.092 42.059 0.428 0.000 0.921 64 L HN 0.387 nan 8.230 nan 0.000 0.445 65 R N -0.728 119.670 120.500 -0.170 0.000 2.143 65 R HA -0.264 4.076 4.340 -0.000 0.000 0.239 65 R C 2.413 178.605 176.300 -0.180 0.000 1.126 65 R CA 2.586 58.259 56.100 -0.711 0.000 0.927 65 R CB -0.413 28.820 30.300 -1.779 0.000 0.860 65 R HN 0.498 nan 8.270 nan 0.000 0.433 66 R N 0.126 120.509 120.500 -0.194 0.000 2.165 66 R HA -0.237 4.103 4.340 -0.000 0.000 0.254 66 R C 2.400 178.657 176.300 -0.072 0.000 1.153 66 R CA 2.250 58.269 56.100 -0.136 0.000 0.971 66 R CB -0.768 29.431 30.300 -0.168 0.000 0.878 66 R HN 0.417 nan 8.270 nan 0.000 0.449 67 I N -0.167 120.374 120.570 -0.049 0.000 2.093 67 I HA -0.379 3.791 4.170 -0.000 0.000 0.239 67 I C 2.076 178.073 176.117 -0.201 0.000 1.026 67 I CA 1.974 63.172 61.300 -0.169 0.000 1.295 67 I CB -0.487 37.327 38.000 -0.310 0.000 1.007 67 I HN 0.186 nan 8.210 nan 0.000 0.401 68 Y N 0.638 120.907 120.300 -0.051 0.000 2.457 68 Y HA 0.178 4.728 4.550 -0.000 0.000 0.292 68 Y C 1.760 177.631 175.900 -0.048 0.000 1.125 68 Y CA 0.384 58.462 58.100 -0.038 0.000 1.254 68 Y CB -0.973 37.492 38.460 0.008 0.000 1.012 68 Y HN 0.330 nan 8.280 nan 0.000 0.555 69 G N 1.907 110.771 108.800 0.107 0.000 2.359 69 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.298 69 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.298 69 G C -0.030 174.906 174.900 0.060 0.000 1.030 69 G CA 0.520 45.638 45.100 0.030 0.000 1.149 69 G HN 0.601 nan 8.290 nan 0.000 0.512 70 I N -1.947 118.648 120.570 0.041 0.000 2.797 70 I HA 0.844 5.014 4.170 -0.000 0.000 0.307 70 I C 0.752 176.907 176.117 0.063 0.000 1.033 70 I CA -0.639 60.701 61.300 0.067 0.000 1.071 70 I CB 1.944 40.000 38.000 0.094 0.000 1.255 70 I HN 0.512 nan 8.210 nan 0.000 0.445 71 S N 1.861 117.616 115.700 0.092 0.000 2.561 71 S HA -0.081 4.389 4.470 -0.000 0.000 0.294 71 S C 0.912 175.615 174.600 0.171 0.000 1.294 71 S CA 0.516 58.780 58.200 0.108 0.000 1.055 71 S CB 0.917 64.174 63.200 0.096 0.000 0.819 71 S HN 0.920 nan 8.310 nan 0.000 0.503 72 E N 2.288 122.590 120.200 0.170 0.000 2.058 72 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 72 E C 2.071 178.820 176.600 0.249 0.000 0.997 72 E CA 1.639 58.198 56.400 0.263 0.000 0.801 72 E CB -0.306 29.524 29.700 0.217 0.000 0.746 72 E HN 0.741 nan 8.360 nan 0.000 0.450 73 R N 0.479 121.074 120.500 0.158 0.000 2.113 73 R HA -0.194 4.146 4.340 -0.000 0.000 0.244 73 R C 2.287 178.651 176.300 0.107 0.000 1.142 73 R CA 2.407 58.572 56.100 0.108 0.000 0.953 73 R CB -0.553 29.793 30.300 0.077 0.000 0.860 73 R HN 0.405 nan 8.270 nan 0.000 0.438 74 Q N -1.649 118.231 119.800 0.134 0.000 2.008 74 Q HA -0.061 4.279 4.340 -0.000 0.000 0.196 74 Q C 1.902 178.016 176.000 0.190 0.000 0.973 74 Q CA 1.315 57.193 55.803 0.125 0.000 0.826 74 Q CB -0.328 28.476 28.738 0.110 0.000 0.894 74 Q HN 0.299 nan 8.270 nan 0.000 0.439 75 F N 1.797 121.801 119.950 0.091 0.000 2.176 75 F HA -0.317 4.210 4.527 -0.000 0.000 0.301 75 F C 2.184 178.101 175.800 0.194 0.000 1.071 75 F CA 1.614 59.715 58.000 0.168 0.000 1.289 75 F CB -0.016 39.103 39.000 0.198 0.000 1.028 75 F HN -0.079 nan 8.300 nan 0.000 0.494 76 R N 0.922 121.489 120.500 0.111 0.000 2.065 76 R HA -0.104 4.236 4.340 -0.000 0.000 0.224 76 R C 2.225 178.463 176.300 -0.102 0.000 1.161 76 R CA 2.010 58.021 56.100 -0.149 0.000 0.923 76 R CB -1.284 28.970 30.300 -0.076 0.000 0.822 76 R HN 0.246 nan 8.270 nan 0.000 0.437 77 N N 0.538 119.225 118.700 -0.021 0.000 2.111 77 N HA -0.243 4.497 4.740 -0.000 0.000 0.197 77 N C 1.831 177.366 175.510 0.042 0.000 1.011 77 N CA 1.990 55.041 53.050 0.001 0.000 0.880 77 N CB -0.321 38.174 38.487 0.013 0.000 1.031 77 N HN 0.215 nan 8.380 nan 0.000 0.444 78 L N -0.043 121.230 121.223 0.083 0.000 1.970 78 L HA -0.197 4.143 4.340 -0.000 0.000 0.212 78 L C 2.365 179.404 176.870 0.282 0.000 1.071 78 L CA 1.340 56.260 54.840 0.133 0.000 0.751 78 L CB -0.739 41.369 42.059 0.081 0.000 0.889 78 L HN 0.105 nan 8.230 nan 0.000 0.432 79 F N 0.926 120.965 119.950 0.147 0.000 2.043 79 F HA -0.330 4.197 4.527 0.000 0.000 0.297 79 F C 2.686 178.367 175.800 -0.197 0.000 1.118 79 F CA 1.753 59.571 58.000 -0.305 0.000 1.202 79 F CB -0.053 38.401 39.000 -0.910 0.000 0.965 79 F HN 0.077 nan 8.300 nan 0.000 0.482 80 E N 0.556 120.903 120.200 0.245 0.000 2.035 80 E HA -0.339 4.011 4.350 -0.000 0.000 0.204 80 E C 2.089 178.734 176.600 0.076 0.000 1.025 80 E CA 1.796 58.281 56.400 0.142 0.000 0.835 80 E CB -1.028 28.680 29.700 0.014 0.000 0.764 80 E HN 0.642 nan 8.360 nan 0.000 0.457 81 E N 0.337 120.569 120.200 0.054 0.000 2.208 81 E HA -0.248 4.102 4.350 -0.000 0.000 0.202 81 E C 1.844 178.453 176.600 0.015 0.000 1.014 81 E CA 1.208 57.625 56.400 0.028 0.000 0.819 81 E CB -0.018 29.696 29.700 0.024 0.000 0.735 81 E HN 0.242 nan 8.360 nan 0.000 0.469 82 A N 0.136 122.965 122.820 0.014 0.000 1.872 82 A HA -0.116 4.204 4.320 -0.000 0.000 0.214 82 A C 2.332 179.860 177.584 -0.094 0.000 1.187 82 A CA 1.488 53.497 52.037 -0.046 0.000 0.614 82 A CB -0.415 18.541 19.000 -0.073 0.000 0.826 82 A HN 0.273 nan 8.150 nan 0.000 0.442 83 S N 0.582 116.224 115.700 -0.098 0.000 2.359 83 S HA -0.185 4.285 4.470 -0.000 0.000 0.224 83 S C 1.989 176.579 174.600 -0.017 0.000 1.035 83 S CA 1.477 59.649 58.200 -0.047 0.000 1.018 83 S CB -0.281 62.959 63.200 0.067 0.000 0.876 83 S HN 0.519 nan 8.310 nan 0.000 0.448 84 K N 1.887 122.286 120.400 -0.002 0.000 2.015 84 K HA -0.102 4.218 4.320 -0.000 0.000 0.220 84 K C 0.659 177.253 176.600 -0.009 0.000 1.055 84 K CA 1.315 57.601 56.287 -0.002 0.000 0.951 84 K CB -0.720 31.780 32.500 0.001 0.000 0.725 84 K HN 0.417 nan 8.250 nan 0.000 0.449 85 K N 2.534 122.926 120.400 -0.013 0.000 2.401 85 K HA 0.013 4.333 4.320 -0.000 0.000 0.278 85 K C 0.041 176.630 176.600 -0.019 0.000 1.018 85 K CA 0.025 56.303 56.287 -0.014 0.000 0.981 85 K CB 0.390 32.881 32.500 -0.014 0.000 0.933 85 K HN 0.018 nan 8.250 nan 0.000 0.477 86 K N 2.682 123.074 120.400 -0.014 0.000 2.220 86 K HA 0.256 4.576 4.320 -0.000 0.000 0.283 86 K C 0.239 176.829 176.600 -0.016 0.000 1.098 86 K CA -0.287 55.991 56.287 -0.014 0.000 0.928 86 K CB 0.823 33.317 32.500 -0.009 0.000 1.214 86 K HN 0.855 nan 8.250 nan 0.000 0.442 87 G N -0.451 108.336 108.800 -0.022 0.000 2.570 87 G HA2 0.157 4.117 3.960 -0.000 0.000 0.310 87 G HA3 0.157 4.117 3.960 -0.000 0.000 0.310 87 G C -0.047 174.836 174.900 -0.027 0.000 1.266 87 G CA -0.806 44.281 45.100 -0.022 0.000 0.825 87 G HN 0.052 nan 8.290 nan 0.000 0.483 88 V N 1.677 121.575 119.914 -0.027 0.000 3.488 88 V HA 0.016 4.136 4.120 -0.000 0.000 0.273 88 V C 2.265 178.333 176.094 -0.043 0.000 1.209 88 V CA 1.854 64.136 62.300 -0.029 0.000 1.179 88 V CB -1.781 30.028 31.823 -0.024 0.000 0.842 88 V HN 1.014 nan 8.190 nan 0.000 0.515 89 T N 1.202 115.722 114.554 -0.057 0.000 12.844 89 T HA -0.442 3.908 4.350 -0.000 0.000 0.417 89 T C 1.847 176.483 174.700 -0.107 0.000 1.443 89 T CA 2.578 64.618 62.100 -0.100 0.000 2.363 89 T CB -1.621 67.166 68.868 -0.135 0.000 2.817 89 T HN 0.699 nan 8.240 nan 0.000 0.709 90 G N 0.689 109.413 108.800 -0.127 0.000 2.596 90 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.223 90 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.223 90 G C 1.722 176.630 174.900 0.014 0.000 1.120 90 G CA 2.081 47.127 45.100 -0.090 0.000 0.752 90 G HN 0.687 nan 8.290 nan 0.000 0.596 91 S N -0.138 115.559 115.700 -0.005 0.000 2.338 91 S HA -0.096 4.374 4.470 -0.000 0.000 0.218 91 S C 2.553 177.149 174.600 -0.006 0.000 1.032 91 S CA 1.230 59.428 58.200 -0.002 0.000 0.999 91 S CB -0.513 62.674 63.200 -0.022 0.000 0.905 91 S HN 0.225 nan 8.310 nan 0.000 0.439 92 V N 2.230 122.134 119.914 -0.017 0.000 2.278 92 V HA -0.262 3.858 4.120 -0.000 0.000 0.251 92 V C 1.880 177.964 176.094 -0.016 0.000 1.062 92 V CA 2.222 64.508 62.300 -0.025 0.000 1.038 92 V CB -1.066 30.742 31.823 -0.025 0.000 0.646 92 V HN 0.495 nan 8.190 nan 0.000 0.447 93 F N 0.652 120.504 119.950 -0.163 0.000 2.063 93 F HA -0.336 4.191 4.527 -0.000 0.000 0.297 93 F C 2.121 177.847 175.800 -0.124 0.000 1.099 93 F CA 2.196 60.080 58.000 -0.194 0.000 1.220 93 F CB -0.257 38.565 39.000 -0.297 0.000 0.972 93 F HN 0.068 nan 8.300 nan 0.000 0.487 94 L N 0.360 121.499 121.223 -0.140 0.000 1.990 94 L HA -0.208 4.132 4.340 -0.000 0.000 0.213 94 L C 2.918 179.663 176.870 -0.209 0.000 1.072 94 L CA 1.524 56.248 54.840 -0.194 0.000 0.755 94 L CB -1.897 40.144 42.059 -0.030 0.000 0.889 94 L HN 0.385 nan 8.230 nan 0.000 0.432 95 G N 1.079 109.797 108.800 -0.136 0.000 2.766 95 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.222 95 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.222 95 G C 1.385 176.233 174.900 -0.087 0.000 1.225 95 G CA 1.558 46.598 45.100 -0.099 0.000 0.784 95 G HN 0.208 nan 8.290 nan 0.000 0.631 96 L N 0.379 121.526 121.223 -0.127 0.000 2.046 96 L HA 0.090 4.430 4.340 -0.000 0.000 0.208 96 L C 2.763 179.526 176.870 -0.179 0.000 1.077 96 L CA 0.827 55.597 54.840 -0.116 0.000 0.747 96 L CB -1.857 40.130 42.059 -0.120 0.000 0.896 96 L HN 0.246 nan 8.230 nan 0.000 0.432 97 L N -0.368 120.634 121.223 -0.368 0.000 2.740 97 L HA -0.190 4.150 4.340 -0.000 0.000 0.242 97 L C 1.980 178.697 176.870 -0.256 0.000 1.175 97 L CA 0.653 55.195 54.840 -0.497 0.000 0.859 97 L CB 0.060 41.586 42.059 -0.888 0.000 0.992 97 L HN 0.327 nan 8.230 nan 0.000 0.454 98 E N -1.926 118.241 120.200 -0.054 0.000 2.406 98 E HA 0.032 4.382 4.350 -0.000 0.000 0.204 98 E C 1.870 178.583 176.600 0.188 0.000 0.820 98 E CA 0.375 56.864 56.400 0.148 0.000 1.136 98 E CB 0.339 30.118 29.700 0.132 0.000 1.129 98 E HN 0.100 nan 8.360 nan 0.000 0.530 99 S N 0.928 116.703 115.700 0.126 0.000 2.571 99 S HA -0.020 4.450 4.470 -0.000 0.000 0.245 99 S C 0.598 175.223 174.600 0.041 0.000 0.976 99 S CA 0.267 58.527 58.200 0.100 0.000 0.954 99 S CB -0.392 62.817 63.200 0.015 0.000 0.756 99 S HN 0.123 nan 8.310 nan 0.000 0.535 100 R N 1.531 122.067 120.500 0.061 0.000 2.446 100 R HA 0.046 4.385 4.340 -0.000 0.000 0.325 100 R C 1.330 177.666 176.300 0.061 0.000 0.997 100 R CA -0.246 55.887 56.100 0.056 0.000 1.010 100 R CB 0.062 30.399 30.300 0.061 0.000 0.946 100 R HN 0.229 nan 8.270 nan 0.000 0.422 101 L N 4.662 125.895 121.223 0.016 0.000 2.013 101 L HA -0.409 3.931 4.340 -0.000 0.000 0.239 101 L C 2.051 178.923 176.870 0.003 0.000 1.100 101 L CA 2.684 57.502 54.840 -0.036 0.000 0.826 101 L CB -0.449 41.582 42.059 -0.047 0.000 0.921 101 L HN 0.782 nan 8.230 nan 0.000 0.445 102 D N -1.076 119.341 120.400 0.028 0.000 2.263 102 D HA -0.338 4.302 4.640 -0.000 0.000 0.193 102 D C 1.692 178.049 176.300 0.094 0.000 1.013 102 D CA 2.249 56.279 54.000 0.049 0.000 0.892 102 D CB -1.033 39.802 40.800 0.058 0.000 0.909 102 D HN 0.739 nan 8.370 nan 0.000 0.449 103 N N 0.376 119.156 118.700 0.133 0.000 2.083 103 N HA -0.149 4.591 4.740 -0.000 0.000 0.190 103 N C 1.994 177.628 175.510 0.207 0.000 1.047 103 N CA 2.109 55.288 53.050 0.216 0.000 0.845 103 N CB -0.372 38.288 38.487 0.288 0.000 1.025 103 N HN 0.029 nan 8.380 nan 0.000 0.428 104 V N 0.357 120.362 119.914 0.153 0.000 2.280 104 V HA -0.331 3.789 4.120 -0.000 0.000 0.258 104 V C 2.381 178.458 176.094 -0.028 0.000 1.081 104 V CA 2.019 64.377 62.300 0.097 0.000 1.070 104 V CB -0.744 31.113 31.823 0.056 0.000 0.666 104 V HN 0.311 nan 8.190 nan 0.000 0.450 105 V N -1.166 118.689 119.914 -0.098 0.000 2.282 105 V HA -0.342 3.777 4.120 -0.000 0.000 0.249 105 V C 2.131 178.208 176.094 -0.028 0.000 1.057 105 V CA 2.781 64.925 62.300 -0.259 0.000 1.032 105 V CB -0.850 30.876 31.823 -0.162 0.000 0.645 105 V HN 0.731 nan 8.190 nan 0.000 0.447 106 Y N 1.155 121.453 120.300 -0.003 0.000 2.224 106 Y HA -0.172 4.378 4.550 0.000 0.000 0.289 106 Y C 2.637 178.574 175.900 0.061 0.000 1.146 106 Y CA 1.450 59.587 58.100 0.061 0.000 1.182 106 Y CB -0.245 38.252 38.460 0.060 0.000 0.983 106 Y HN 0.044 nan 8.280 nan 0.000 0.524 107 R N -0.049 120.449 120.500 -0.002 0.000 2.159 107 R HA -0.107 4.233 4.340 -0.000 0.000 0.237 107 R C 1.158 177.358 176.300 -0.166 0.000 1.131 107 R CA 0.946 56.974 56.100 -0.119 0.000 0.982 107 R CB -0.739 29.549 30.300 -0.020 0.000 0.868 107 R HN 0.335 nan 8.270 nan 0.000 0.453 108 L N -0.208 120.987 121.223 -0.047 0.000 2.848 108 L HA 0.274 4.614 4.340 -0.000 0.000 0.240 108 L C 1.134 178.226 176.870 0.369 0.000 1.232 108 L CA 0.447 55.381 54.840 0.156 0.000 1.031 108 L CB -0.090 42.137 42.059 0.280 0.000 1.338 108 L HN 0.307 nan 8.230 nan 0.000 0.509 109 G N -0.939 107.924 108.800 0.105 0.000 2.225 109 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.272 109 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.272 109 G C 0.894 175.919 174.900 0.210 0.000 0.996 109 G CA 0.801 45.942 45.100 0.068 0.000 0.710 109 G HN 0.324 nan 8.290 nan 0.000 0.522 110 F N 0.697 120.643 119.950 -0.006 0.000 2.451 110 F HA 0.467 4.994 4.527 -0.000 0.000 0.299 110 F C 1.745 177.587 175.800 0.071 0.000 1.101 110 F CA 0.464 58.482 58.000 0.029 0.000 1.436 110 F CB -0.148 38.878 39.000 0.043 0.000 1.074 110 F HN 0.510 nan 8.300 nan 0.000 0.553 111 A N -0.744 122.268 122.820 0.320 0.000 2.435 111 A HA 0.568 4.888 4.320 -0.000 0.000 0.304 111 A C 0.551 178.331 177.584 0.326 0.000 1.064 111 A CA -0.329 51.883 52.037 0.291 0.000 0.727 111 A CB 1.274 20.460 19.000 0.309 0.000 1.284 111 A HN -0.067 nan 8.150 nan 0.000 0.415 112 V N 1.383 121.460 119.914 0.272 0.000 2.809 112 V HA 0.133 4.252 4.120 -0.000 0.000 0.256 112 V C 0.745 177.102 176.094 0.438 0.000 1.080 112 V CA 2.422 64.898 62.300 0.294 0.000 1.102 112 V CB -0.509 31.434 31.823 0.199 0.000 0.705 112 V HN 1.532 nan 8.190 nan 0.000 0.475 113 S N -1.946 113.954 115.700 0.332 0.000 2.643 113 S HA 0.449 4.919 4.470 -0.000 0.000 0.270 113 S C 0.346 174.760 174.600 -0.311 0.000 1.166 113 S CA -0.659 57.496 58.200 -0.076 0.000 0.815 113 S CB 1.215 64.382 63.200 -0.055 0.000 1.139 113 S HN 0.199 nan 8.310 nan 0.000 0.472 114 R N 0.308 120.419 120.500 -0.648 0.000 2.120 114 R HA 0.046 4.386 4.340 -0.000 0.000 0.234 114 R C 2.313 178.554 176.300 -0.098 0.000 1.123 114 R CA 1.224 57.111 56.100 -0.355 0.000 0.975 114 R CB -0.281 29.814 30.300 -0.342 0.000 0.866 114 R HN 0.533 nan 8.270 nan 0.000 0.446 115 R N 0.662 121.117 120.500 -0.075 0.000 2.070 115 R HA -0.183 4.157 4.340 -0.000 0.000 0.232 115 R C 2.312 178.636 176.300 0.040 0.000 1.138 115 R CA 1.474 57.574 56.100 -0.000 0.000 0.936 115 R CB -0.528 29.778 30.300 0.009 0.000 0.839 115 R HN 0.353 nan 8.270 nan 0.000 0.429 116 Q N 0.535 120.371 119.800 0.059 0.000 2.181 116 Q HA -0.155 4.185 4.340 -0.000 0.000 0.205 116 Q C 1.932 178.010 176.000 0.130 0.000 0.980 116 Q CA 1.498 57.363 55.803 0.104 0.000 0.862 116 Q CB -0.023 28.790 28.738 0.124 0.000 0.905 116 Q HN 0.360 nan 8.270 nan 0.000 0.429 117 A N 1.278 124.171 122.820 0.121 0.000 1.834 117 A HA -0.251 4.069 4.320 -0.000 0.000 0.216 117 A C 2.062 179.708 177.584 0.104 0.000 1.203 117 A CA 1.684 53.803 52.037 0.137 0.000 0.621 117 A CB -0.839 18.243 19.000 0.137 0.000 0.841 117 A HN 0.425 nan 8.150 nan 0.000 0.446 118 R N -1.005 119.537 120.500 0.069 0.000 2.178 118 R HA -0.297 4.043 4.340 -0.000 0.000 0.257 118 R C 2.393 178.712 176.300 0.033 0.000 1.163 118 R CA 2.151 58.275 56.100 0.041 0.000 0.981 118 R CB -0.327 29.988 30.300 0.025 0.000 0.878 118 R HN 0.709 nan 8.270 nan 0.000 0.454 119 Q N 0.366 120.216 119.800 0.083 0.000 1.800 119 Q HA -0.226 4.114 4.340 -0.000 0.000 0.292 119 Q C 1.891 177.999 176.000 0.180 0.000 1.027 119 Q CA 2.386 58.287 55.803 0.163 0.000 0.890 119 Q CB -0.542 28.352 28.738 0.260 0.000 0.968 119 Q HN 0.271 nan 8.270 nan 0.000 0.415 120 L N -0.313 121.074 121.223 0.274 0.000 2.103 120 L HA -0.248 4.092 4.340 -0.000 0.000 0.215 120 L C 2.344 179.272 176.870 0.097 0.000 1.080 120 L CA 1.542 56.553 54.840 0.286 0.000 0.764 120 L CB -1.602 40.675 42.059 0.363 0.000 0.890 120 L HN 0.165 nan 8.230 nan 0.000 0.435 121 V N -0.641 119.314 119.914 0.068 0.000 2.220 121 V HA -0.290 3.830 4.120 -0.000 0.000 0.246 121 V C 2.815 178.886 176.094 -0.038 0.000 1.049 121 V CA 2.000 64.309 62.300 0.016 0.000 1.003 121 V CB -0.666 31.165 31.823 0.013 0.000 0.634 121 V HN 0.420 nan 8.190 nan 0.000 0.444 122 R N -0.712 119.726 120.500 -0.104 0.000 2.092 122 R HA -0.111 4.229 4.340 -0.000 0.000 0.231 122 R C 2.149 178.296 176.300 -0.255 0.000 1.119 122 R CA 1.346 57.333 56.100 -0.189 0.000 0.970 122 R CB -0.787 29.350 30.300 -0.272 0.000 0.864 122 R HN 0.639 nan 8.270 nan 0.000 0.440 123 H N -0.827 118.127 119.070 -0.194 0.000 2.563 123 H HA 0.046 4.602 4.556 -0.000 0.000 0.272 123 H C 1.085 176.190 175.328 -0.371 0.000 1.005 123 H CA 1.013 56.840 56.048 -0.369 0.000 1.171 123 H CB 0.081 29.413 29.762 -0.717 0.000 1.351 123 H HN 0.473 nan 8.280 nan 0.000 0.602 124 G N 0.708 109.446 108.800 -0.104 0.000 2.184 124 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.264 124 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.264 124 G C 0.933 175.882 174.900 0.081 0.000 0.975 124 G CA 0.705 45.800 45.100 -0.008 0.000 0.642 124 G HN 0.451 nan 8.290 nan 0.000 0.536 125 H N 0.068 119.205 119.070 0.111 0.000 2.321 125 H HA 0.094 4.650 4.556 -0.000 0.000 0.300 125 H C 2.107 177.490 175.328 0.092 0.000 1.087 125 H CA 1.296 57.404 56.048 0.099 0.000 1.319 125 H CB -0.217 29.613 29.762 0.115 0.000 1.379 125 H HN 0.580 nan 8.280 nan 0.000 0.501 126 I N -0.007 120.686 120.570 0.204 0.000 3.021 126 I HA 0.219 4.389 4.170 -0.000 0.000 0.303 126 I C 0.734 176.893 176.117 0.070 0.000 1.044 126 I CA 0.018 61.391 61.300 0.121 0.000 1.266 126 I CB 1.113 39.141 38.000 0.046 0.000 1.447 126 I HN 0.043 nan 8.210 nan 0.000 0.593 127 T N 1.485 116.060 114.554 0.035 0.000 3.087 127 T HA 0.401 4.750 4.350 -0.000 0.000 0.351 127 T C -0.186 174.499 174.700 -0.024 0.000 1.520 127 T CA -0.612 61.497 62.100 0.016 0.000 1.111 127 T CB 0.975 69.869 68.868 0.042 0.000 1.353 127 T HN 0.253 nan 8.240 nan 0.000 0.481 128 V N 3.312 123.192 119.914 -0.055 0.000 5.415 128 V HA 0.246 4.366 4.120 -0.000 0.000 0.236 128 V C 1.666 177.738 176.094 -0.037 0.000 1.312 128 V CA -0.220 62.019 62.300 -0.102 0.000 0.815 128 V CB -0.042 31.670 31.823 -0.186 0.000 1.250 128 V HN 0.899 nan 8.190 nan 0.000 0.345 129 N N 1.412 120.095 118.700 -0.028 0.000 2.585 129 N HA 0.212 4.952 4.740 -0.000 0.000 0.213 129 N C 0.445 175.965 175.510 0.017 0.000 1.385 129 N CA 1.041 54.093 53.050 0.003 0.000 0.871 129 N CB -0.258 38.236 38.487 0.011 0.000 1.154 129 N HN 0.818 nan 8.380 nan 0.000 0.474 130 G N 0.661 109.472 108.800 0.018 0.000 2.384 130 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.204 130 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.204 130 G C -0.786 174.135 174.900 0.036 0.000 1.237 130 G CA -0.738 44.379 45.100 0.029 0.000 1.060 130 G HN 0.254 nan 8.290 nan 0.000 0.514 131 R N -0.988 119.536 120.500 0.039 0.000 3.251 131 R HA -0.149 4.191 4.340 -0.000 0.000 0.249 131 R C 0.891 177.220 176.300 0.049 0.000 0.949 131 R CA 1.486 57.612 56.100 0.044 0.000 0.645 131 R CB -1.906 28.424 30.300 0.050 0.000 1.065 131 R HN 1.783 nan 8.270 nan 0.000 0.452 132 R N -1.896 118.632 120.500 0.046 0.000 3.292 132 R HA -0.044 4.296 4.340 -0.000 0.000 0.196 132 R C -0.455 175.874 176.300 0.049 0.000 0.751 132 R CA 0.643 56.772 56.100 0.049 0.000 0.961 132 R CB 0.099 30.431 30.300 0.054 0.000 1.003 132 R HN 0.089 nan 8.270 nan 0.000 0.353 133 V N 3.126 123.070 119.914 0.049 0.000 2.547 133 V HA 0.254 4.374 4.120 -0.000 0.000 0.299 133 V C 0.224 176.342 176.094 0.039 0.000 1.040 133 V CA -0.139 62.200 62.300 0.066 0.000 0.913 133 V CB 1.898 33.793 31.823 0.120 0.000 0.992 133 V HN 1.043 nan 8.190 nan 0.000 0.449 134 D N 2.357 122.775 120.400 0.030 0.000 2.469 134 D HA 0.091 4.731 4.640 -0.000 0.000 0.215 134 D C 0.009 176.312 176.300 0.005 0.000 1.154 134 D CA -0.184 53.813 54.000 -0.004 0.000 0.832 134 D CB 0.325 41.108 40.800 -0.030 0.000 1.008 134 D HN 0.169 nan 8.370 nan 0.000 0.506 135 L N 1.939 123.190 121.223 0.047 0.000 2.302 135 L HA 0.314 4.654 4.340 -0.000 0.000 0.285 135 L C -1.577 175.342 176.870 0.082 0.000 1.090 135 L CA -1.554 53.320 54.840 0.057 0.000 0.866 135 L CB 1.315 43.412 42.059 0.064 0.000 1.244 135 L HN -0.223 nan 8.230 nan 0.000 0.435 136 P HA -0.088 nan 4.420 nan 0.000 0.218 136 P C 1.559 178.900 177.300 0.068 0.000 1.149 136 P CA 0.935 64.064 63.100 0.050 0.000 0.817 136 P CB 0.526 32.247 31.700 0.035 0.000 0.785 137 S N -2.065 113.671 115.700 0.061 0.000 2.399 137 S HA -0.186 4.284 4.470 -0.000 0.000 0.231 137 S C 0.801 175.459 174.600 0.097 0.000 1.022 137 S CA 0.248 58.480 58.200 0.053 0.000 0.983 137 S CB -1.225 61.987 63.200 0.021 0.000 0.803 137 S HN 0.263 nan 8.310 nan 0.000 0.480 138 Y N 3.770 124.049 120.300 -0.034 0.000 2.852 138 Y HA -0.091 4.459 4.550 -0.000 0.000 0.343 138 Y C 0.427 176.287 175.900 -0.067 0.000 1.280 138 Y CA -0.390 57.681 58.100 -0.049 0.000 1.604 138 Y CB 0.157 38.587 38.460 -0.050 0.000 1.216 138 Y HN 0.095 nan 8.280 nan 0.000 0.541 139 R N 5.903 126.646 120.500 0.404 0.000 2.248 139 R HA 0.164 4.503 4.340 -0.000 0.000 0.337 139 R C -0.702 175.625 176.300 0.045 0.000 1.085 139 R CA -0.543 55.643 56.100 0.145 0.000 0.934 139 R CB 0.618 30.950 30.300 0.055 0.000 1.034 139 R HN 0.453 nan 8.270 nan 0.000 0.465 140 V N 5.436 125.211 119.914 -0.231 0.000 2.475 140 V HA -0.073 4.047 4.120 -0.000 0.000 0.292 140 V C 1.101 176.719 176.094 -0.794 0.000 1.003 140 V CA 0.719 62.677 62.300 -0.570 0.000 1.120 140 V CB -0.304 31.143 31.823 -0.626 0.000 0.937 140 V HN 0.617 nan 8.190 nan 0.000 0.476 141 R N 5.180 125.350 120.500 -0.551 0.000 2.549 141 R HA 0.355 4.695 4.340 -0.000 0.000 0.267 141 R C -2.494 173.595 176.300 -0.353 0.000 1.045 141 R CA -2.100 53.781 56.100 -0.365 0.000 1.115 141 R CB 0.422 30.673 30.300 -0.081 0.000 1.121 141 R HN 0.374 nan 8.270 nan 0.000 0.543 142 P HA -0.038 nan 4.420 nan 0.000 0.247 142 P C -0.428 177.064 177.300 0.321 0.000 1.147 142 P CA 1.147 64.549 63.100 0.504 0.000 0.964 142 P CB -0.002 31.878 31.700 0.299 0.000 0.944 143 G N 2.187 111.239 108.800 0.419 0.000 3.002 143 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.224 143 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.224 143 G C -1.239 173.734 174.900 0.121 0.000 1.013 143 G CA -0.834 44.392 45.100 0.211 0.000 1.200 143 G HN 0.401 nan 8.290 nan 0.000 0.589 144 D N 0.845 121.322 120.400 0.127 0.000 2.891 144 D HA 0.195 4.835 4.640 -0.000 0.000 0.224 144 D C -0.151 176.168 176.300 0.033 0.000 1.321 144 D CA -0.516 53.502 54.000 0.029 0.000 0.929 144 D CB 1.488 42.238 40.800 -0.083 0.000 1.551 144 D HN 0.404 nan 8.370 nan 0.000 0.574 145 E N 1.525 121.738 120.200 0.022 0.000 2.324 145 E HA 0.157 4.507 4.350 -0.000 0.000 0.271 145 E C 0.067 176.668 176.600 0.002 0.000 1.028 145 E CA -0.212 56.204 56.400 0.027 0.000 0.890 145 E CB 1.358 31.078 29.700 0.032 0.000 1.004 145 E HN 0.266 nan 8.360 nan 0.000 0.431 146 I N 3.584 124.160 120.570 0.010 0.000 2.395 146 I HA 0.183 4.353 4.170 -0.000 0.000 0.282 146 I C 0.834 176.994 176.117 0.071 0.000 1.107 146 I CA -0.347 60.934 61.300 -0.032 0.000 1.210 146 I CB -0.573 37.340 38.000 -0.144 0.000 1.456 146 I HN 0.417 nan 8.210 nan 0.000 0.504 147 A N 5.526 128.395 122.820 0.082 0.000 2.311 147 A HA 0.517 4.837 4.320 -0.000 0.000 0.269 147 A C 0.702 178.405 177.584 0.198 0.000 1.514 147 A CA 0.056 52.175 52.037 0.136 0.000 0.827 147 A CB 0.381 19.430 19.000 0.081 0.000 1.358 147 A HN 0.377 nan 8.150 nan 0.000 0.549 148 V N -0.616 119.396 119.914 0.162 0.000 3.301 148 V HA 0.453 4.573 4.120 -0.000 0.000 0.477 148 V C 0.307 176.468 176.094 0.112 0.000 1.564 148 V CA -0.014 62.390 62.300 0.174 0.000 1.946 148 V CB -0.761 31.176 31.823 0.190 0.000 1.281 148 V HN 1.895 nan 8.190 nan 0.000 0.655 149 A N 2.297 125.173 122.820 0.093 0.000 1.625 149 A HA -0.168 4.152 4.320 -0.000 0.000 0.341 149 A C 1.866 179.486 177.584 0.059 0.000 0.870 149 A CA 1.240 53.321 52.037 0.073 0.000 1.555 149 A CB -0.050 19.000 19.000 0.083 0.000 0.638 149 A HN 0.968 nan 8.150 nan 0.000 0.175 150 E N 3.362 123.588 120.200 0.043 0.000 2.360 150 E HA -0.414 3.936 4.350 -0.000 0.000 0.251 150 E C 1.669 178.285 176.600 0.026 0.000 1.042 150 E CA 2.230 58.647 56.400 0.029 0.000 1.063 150 E CB -0.824 28.891 29.700 0.024 0.000 0.970 150 E HN 0.952 nan 8.360 nan 0.000 0.513 151 K N 0.894 121.313 120.400 0.031 0.000 2.127 151 K HA -0.207 4.113 4.320 -0.000 0.000 0.212 151 K C 2.288 178.901 176.600 0.023 0.000 1.050 151 K CA 2.323 58.627 56.287 0.029 0.000 0.929 151 K CB -0.184 32.341 32.500 0.042 0.000 0.715 151 K HN 0.241 nan 8.250 nan 0.000 0.457 152 S N 0.164 115.887 115.700 0.039 0.000 2.501 152 S HA 0.076 4.546 4.470 -0.000 0.000 0.220 152 S C 1.266 175.853 174.600 -0.022 0.000 0.997 152 S CA 0.179 58.384 58.200 0.008 0.000 0.919 152 S CB -0.006 63.247 63.200 0.089 0.000 0.778 152 S HN 0.347 nan 8.310 nan 0.000 0.523 153 R N 2.728 123.231 120.500 0.005 0.000 2.417 153 R HA -0.028 4.312 4.340 -0.000 0.000 0.220 153 R C 0.393 176.673 176.300 -0.033 0.000 1.128 153 R CA 0.949 57.045 56.100 -0.007 0.000 1.048 153 R CB -0.476 29.826 30.300 0.002 0.000 0.835 153 R HN 0.520 nan 8.270 nan 0.000 0.483 154 N N 0.120 118.794 118.700 -0.042 0.000 2.291 154 N HA 0.062 4.802 4.740 -0.000 0.000 0.244 154 N C -0.241 175.229 175.510 -0.066 0.000 1.216 154 N CA -0.128 52.893 53.050 -0.048 0.000 0.879 154 N CB 0.478 38.945 38.487 -0.034 0.000 1.167 154 N HN 0.065 nan 8.380 nan 0.000 0.515 155 L N 1.073 122.238 121.223 -0.096 0.000 2.397 155 L HA 0.177 4.517 4.340 -0.000 0.000 0.271 155 L C 1.649 178.469 176.870 -0.085 0.000 1.148 155 L CA -0.318 54.449 54.840 -0.121 0.000 0.825 155 L CB 1.098 43.025 42.059 -0.221 0.000 1.117 155 L HN 0.040 nan 8.230 nan 0.000 0.456 156 E N 1.655 121.813 120.200 -0.069 0.000 2.058 156 E HA -0.261 4.089 4.350 -0.000 0.000 0.194 156 E C 1.770 178.346 176.600 -0.040 0.000 0.997 156 E CA 1.123 57.494 56.400 -0.047 0.000 0.801 156 E CB -0.008 29.671 29.700 -0.036 0.000 0.746 156 E HN 0.506 nan 8.360 nan 0.000 0.450 157 L N 1.225 122.426 121.223 -0.037 0.000 2.056 157 L HA -0.124 4.216 4.340 -0.000 0.000 0.207 157 L C 2.152 179.014 176.870 -0.014 0.000 1.078 157 L CA 1.182 56.015 54.840 -0.012 0.000 0.749 157 L CB -0.405 41.659 42.059 0.009 0.000 0.901 157 L HN 0.159 nan 8.230 nan 0.000 0.433 158 I N -0.492 120.056 120.570 -0.037 0.000 2.194 158 I HA -0.284 3.886 4.170 -0.000 0.000 0.246 158 I C 2.483 178.559 176.117 -0.068 0.000 1.093 158 I CA 1.135 62.412 61.300 -0.037 0.000 1.355 158 I CB -0.679 37.287 38.000 -0.057 0.000 1.046 158 I HN 0.355 nan 8.210 nan 0.000 0.413 159 R N 0.727 121.188 120.500 -0.065 0.000 2.177 159 R HA -0.216 4.124 4.340 -0.000 0.000 0.221 159 R C 1.987 178.248 176.300 -0.065 0.000 1.110 159 R CA 1.587 57.646 56.100 -0.068 0.000 0.875 159 R CB -1.374 28.895 30.300 -0.053 0.000 0.810 159 R HN 0.493 nan 8.270 nan 0.000 0.437 160 Q N 0.576 120.350 119.800 -0.044 0.000 2.165 160 Q HA -0.278 4.062 4.340 -0.000 0.000 0.215 160 Q C 1.889 177.863 176.000 -0.043 0.000 1.010 160 Q CA 2.283 58.065 55.803 -0.036 0.000 0.896 160 Q CB -0.481 28.247 28.738 -0.016 0.000 0.956 160 Q HN 0.414 nan 8.270 nan 0.000 0.413 161 N N 0.441 119.117 118.700 -0.040 0.000 2.018 161 N HA -0.169 4.571 4.740 -0.000 0.000 0.196 161 N C 1.813 177.261 175.510 -0.104 0.000 1.043 161 N CA 1.427 54.450 53.050 -0.045 0.000 0.856 161 N CB -0.486 37.990 38.487 -0.017 0.000 1.042 161 N HN 0.170 nan 8.380 nan 0.000 0.423 162 L N 0.352 121.479 121.223 -0.160 0.000 2.051 162 L HA -0.231 4.109 4.340 -0.000 0.000 0.214 162 L C 2.231 179.019 176.870 -0.135 0.000 1.076 162 L CA 1.229 55.946 54.840 -0.204 0.000 0.758 162 L CB -0.667 41.263 42.059 -0.215 0.000 0.890 162 L HN 0.231 nan 8.230 nan 0.000 0.433 163 E N 0.971 121.110 120.200 -0.101 0.000 1.928 163 E HA -0.238 4.112 4.350 -0.000 0.000 0.215 163 E C 2.018 178.573 176.600 -0.075 0.000 0.926 163 E CA 1.546 57.899 56.400 -0.078 0.000 0.951 163 E CB -0.561 29.103 29.700 -0.060 0.000 0.826 163 E HN 0.242 nan 8.360 nan 0.000 0.587 164 A N 0.294 123.076 122.820 -0.063 0.000 2.236 164 A HA -0.271 4.048 4.320 -0.000 0.000 0.223 164 A C 2.111 179.649 177.584 -0.076 0.000 1.173 164 A CA 2.110 54.108 52.037 -0.064 0.000 0.676 164 A CB -0.758 18.209 19.000 -0.056 0.000 0.808 164 A HN 0.453 nan 8.150 nan 0.000 0.486 165 M N -0.531 119.018 119.600 -0.085 0.000 2.394 165 M HA 0.023 4.503 4.480 -0.000 0.000 0.264 165 M C 0.488 176.733 176.300 -0.092 0.000 1.073 165 M CA 0.879 56.122 55.300 -0.095 0.000 1.111 165 M CB -0.637 31.891 32.600 -0.120 0.000 1.401 165 M HN 0.317 nan 8.290 nan 0.000 0.448 166 K N 0.046 120.395 120.400 -0.085 0.000 2.448 166 K HA 0.238 4.558 4.320 -0.000 0.000 0.278 166 K C 1.133 177.692 176.600 -0.069 0.000 1.009 166 K CA 0.570 56.812 56.287 -0.075 0.000 0.995 166 K CB 0.320 32.780 32.500 -0.066 0.000 0.917 166 K HN 0.387 nan 8.250 nan 0.000 0.481 167 G N 2.753 111.515 108.800 -0.064 0.000 4.890 167 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.221 167 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.221 167 G C -0.053 174.808 174.900 -0.065 0.000 1.472 167 G CA -0.361 44.703 45.100 -0.059 0.000 0.962 167 G HN 0.610 nan 8.290 nan 0.000 0.671 168 R N 2.517 122.973 120.500 -0.074 0.000 2.584 168 R HA 0.083 4.423 4.340 -0.000 0.000 0.315 168 R C 0.513 176.765 176.300 -0.081 0.000 0.863 168 R CA 0.962 57.014 56.100 -0.080 0.000 1.139 168 R CB 0.024 30.268 30.300 -0.093 0.000 0.880 168 R HN 0.546 nan 8.270 nan 0.000 0.413 169 K N 1.620 121.976 120.400 -0.074 0.000 2.168 169 K HA 0.275 4.595 4.320 -0.000 0.000 0.258 169 K C 0.079 176.620 176.600 -0.099 0.000 1.010 169 K CA -0.563 55.678 56.287 -0.076 0.000 0.929 169 K CB 1.256 33.721 32.500 -0.059 0.000 0.998 169 K HN 0.170 nan 8.250 nan 0.000 0.479 170 V N 0.196 120.034 119.914 -0.125 0.000 3.182 170 V HA 0.435 4.555 4.120 -0.000 0.000 0.311 170 V C 0.011 175.956 176.094 -0.247 0.000 1.221 170 V CA -0.632 61.555 62.300 -0.188 0.000 1.060 170 V CB 1.947 33.638 31.823 -0.219 0.000 1.164 170 V HN 0.960 nan 8.190 nan 0.000 0.466 171 G N 1.642 110.173 108.800 -0.448 0.000 2.224 171 G HA2 0.092 4.052 3.960 -0.000 0.000 0.239 171 G HA3 0.092 4.052 3.960 -0.000 0.000 0.239 171 G C -1.889 172.730 174.900 -0.468 0.000 1.240 171 G CA -0.204 44.461 45.100 -0.726 0.000 0.896 171 G HN 0.669 nan 8.290 nan 0.000 0.496 172 P HA -0.082 nan 4.420 nan 0.000 0.224 172 P C 0.709 178.116 177.300 0.177 0.000 1.142 172 P CA 1.174 64.358 63.100 0.139 0.000 0.778 172 P CB 0.019 31.861 31.700 0.238 0.000 0.764 173 W N -1.496 119.731 121.300 -0.122 0.000 2.862 173 W HA 0.547 5.207 4.660 -0.000 0.000 0.426 173 W C -0.961 175.410 176.519 -0.247 0.000 0.950 173 W CA -0.584 56.630 57.345 -0.218 0.000 2.150 173 W CB -0.345 28.953 29.460 -0.271 0.000 1.161 173 W HN -0.303 nan 8.180 nan 0.000 0.696 174 L N 2.578 123.527 121.223 -0.455 0.000 2.445 174 L HA 0.654 4.994 4.340 -0.000 0.000 0.262 174 L C 0.015 176.753 176.870 -0.220 0.000 0.974 174 L CA -1.099 53.496 54.840 -0.408 0.000 0.822 174 L CB 2.369 44.071 42.059 -0.596 0.000 1.339 174 L HN 0.060 nan 8.230 nan 0.000 0.409 175 S N 1.484 117.106 115.700 -0.131 0.000 2.599 175 S HA 0.910 5.380 4.470 -0.000 0.000 0.294 175 S C -0.980 173.595 174.600 -0.042 0.000 1.094 175 S CA -0.657 57.498 58.200 -0.076 0.000 0.931 175 S CB 2.726 65.900 63.200 -0.044 0.000 1.093 175 S HN 0.481 nan 8.310 nan 0.000 0.488 176 L N 0.067 121.269 121.223 -0.034 0.000 2.205 176 L HA 0.822 5.162 4.340 -0.000 0.000 0.242 176 L C -1.541 175.318 176.870 -0.018 0.000 1.115 176 L CA -0.120 54.711 54.840 -0.014 0.000 0.987 176 L CB 1.835 43.874 42.059 -0.033 0.000 1.568 176 L HN 1.003 nan 8.230 nan 0.000 0.450 177 D N -0.572 119.811 120.400 -0.030 0.000 4.404 177 D HA 0.013 4.653 4.640 -0.000 0.000 0.212 177 D C 0.745 177.009 176.300 -0.061 0.000 1.442 177 D CA 0.385 54.364 54.000 -0.036 0.000 1.053 177 D CB -0.167 40.623 40.800 -0.016 0.000 1.282 177 D HN 0.239 nan 8.370 nan 0.000 0.916 178 V N 1.156 121.016 119.914 -0.090 0.000 2.311 178 V HA -0.306 3.814 4.120 -0.000 0.000 0.259 178 V C 2.037 178.065 176.094 -0.110 0.000 1.086 178 V CA 2.250 64.471 62.300 -0.132 0.000 1.078 178 V CB -0.513 31.234 31.823 -0.126 0.000 0.668 178 V HN 0.430 nan 8.190 nan 0.000 0.452 179 E N 0.209 120.363 120.200 -0.076 0.000 2.515 179 E HA 0.032 4.382 4.350 -0.000 0.000 0.201 179 E C 1.687 178.256 176.600 -0.051 0.000 1.071 179 E CA 0.654 57.018 56.400 -0.060 0.000 0.880 179 E CB -0.166 29.507 29.700 -0.045 0.000 0.828 179 E HN 0.722 nan 8.360 nan 0.000 0.540 180 G N 0.701 109.467 108.800 -0.055 0.000 3.873 180 G HA2 0.052 4.012 3.960 -0.000 0.000 0.232 180 G HA3 0.052 4.012 3.960 -0.000 0.000 0.232 180 G C 0.439 175.318 174.900 -0.036 0.000 1.097 180 G CA -0.335 44.744 45.100 -0.035 0.000 0.889 180 G HN 0.187 nan 8.290 nan 0.000 0.532 181 M N 0.701 120.245 119.600 -0.094 0.000 2.722 181 M HA -0.185 4.295 4.480 -0.000 0.000 0.175 181 M C -0.786 175.538 176.300 0.040 0.000 1.116 181 M CA 1.275 56.479 55.300 -0.159 0.000 0.661 181 M CB -2.396 30.090 32.600 -0.190 0.000 1.168 181 M HN 0.513 nan 8.290 nan 0.000 0.800 182 K N 0.422 120.884 120.400 0.104 0.000 2.578 182 K HA 0.731 5.051 4.320 -0.000 0.000 0.263 182 K C -0.772 175.923 176.600 0.158 0.000 0.973 182 K CA -0.326 56.083 56.287 0.204 0.000 0.909 182 K CB 1.360 33.927 32.500 0.111 0.000 1.326 182 K HN 0.472 nan 8.250 nan 0.000 0.440 183 G N 2.511 111.426 108.800 0.191 0.000 2.495 183 G HA2 0.467 4.427 3.960 -0.000 0.000 0.318 183 G HA3 0.467 4.427 3.960 -0.000 0.000 0.318 183 G C -1.282 173.656 174.900 0.065 0.000 1.257 183 G CA -0.856 44.304 45.100 0.100 0.000 0.962 183 G HN 0.423 nan 8.290 nan 0.000 0.483 184 K N 0.910 121.337 120.400 0.045 0.000 2.143 184 K HA 0.343 4.663 4.320 -0.000 0.000 0.272 184 K C -0.228 176.428 176.600 0.092 0.000 1.001 184 K CA -0.538 55.789 56.287 0.067 0.000 0.915 184 K CB 1.427 33.958 32.500 0.051 0.000 1.047 184 K HN 0.404 nan 8.250 nan 0.000 0.458 185 F N 2.560 122.498 119.950 -0.019 0.000 2.444 185 F HA 0.009 4.536 4.527 0.000 0.000 0.297 185 F C 0.730 176.550 175.800 0.034 0.000 1.295 185 F CA 0.571 58.574 58.000 0.004 0.000 1.286 185 F CB 0.361 39.370 39.000 0.015 0.000 1.298 185 F HN 0.410 nan 8.300 nan 0.000 0.531 186 L N -0.668 120.144 121.223 -0.684 0.000 3.485 186 L HA 0.296 4.636 4.340 -0.000 0.000 0.175 186 L C -0.530 176.171 176.870 -0.282 0.000 1.195 186 L CA -0.478 54.169 54.840 -0.323 0.000 0.874 186 L CB 0.347 42.282 42.059 -0.207 0.000 1.680 186 L HN 0.580 nan 8.230 nan 0.000 0.599 187 R N -0.015 120.278 120.500 -0.345 0.000 2.817 187 R HA 0.518 4.858 4.340 -0.000 0.000 0.268 187 R C -1.449 174.764 176.300 -0.145 0.000 1.027 187 R CA -0.864 55.160 56.100 -0.126 0.000 0.928 187 R CB 1.311 31.586 30.300 -0.041 0.000 1.228 187 R HN 0.044 nan 8.270 nan 0.000 0.469 188 L N 3.095 124.306 121.223 -0.020 0.000 2.407 188 L HA 0.290 4.630 4.340 -0.000 0.000 0.282 188 L C -1.652 175.095 176.870 -0.206 0.000 1.110 188 L CA -1.809 53.007 54.840 -0.041 0.000 0.863 188 L CB 0.285 42.357 42.059 0.022 0.000 1.207 188 L HN 0.440 nan 8.230 nan 0.000 0.454 189 P HA -0.016 nan 4.420 nan 0.000 0.267 189 P C -1.029 176.052 177.300 -0.365 0.000 1.201 189 P CA -0.049 62.661 63.100 -0.650 0.000 0.775 189 P CB 1.150 32.001 31.700 -1.416 0.000 0.854 190 D N 0.247 120.479 120.400 -0.280 0.000 2.619 190 D HA 0.276 4.916 4.640 -0.000 0.000 0.241 190 D C 1.084 177.301 176.300 -0.139 0.000 1.087 190 D CA -0.659 53.242 54.000 -0.164 0.000 0.851 190 D CB 1.355 42.093 40.800 -0.103 0.000 1.474 190 D HN 0.161 nan 8.370 nan 0.000 0.478 191 R N 2.124 122.570 120.500 -0.091 0.000 2.432 191 R HA -0.421 3.919 4.340 -0.000 0.000 0.257 191 R C 1.280 177.544 176.300 -0.060 0.000 0.985 191 R CA 2.917 58.985 56.100 -0.053 0.000 0.228 191 R CB -1.210 29.074 30.300 -0.026 0.000 0.600 191 R HN 0.704 nan 8.270 nan 0.000 0.228 192 E N 0.404 120.578 120.200 -0.043 0.000 2.164 192 E HA -0.265 4.085 4.350 -0.000 0.000 0.233 192 E C 1.726 178.309 176.600 -0.029 0.000 1.073 192 E CA 2.230 58.615 56.400 -0.025 0.000 0.941 192 E CB -0.736 28.953 29.700 -0.017 0.000 0.820 192 E HN 0.638 nan 8.360 nan 0.000 0.486 193 D N -0.172 120.183 120.400 -0.075 0.000 2.292 193 D HA -0.188 4.452 4.640 -0.000 0.000 0.205 193 D C 1.359 177.614 176.300 -0.075 0.000 0.994 193 D CA 0.969 54.920 54.000 -0.082 0.000 0.897 193 D CB 0.030 40.618 40.800 -0.353 0.000 0.907 193 D HN 0.110 nan 8.370 nan 0.000 0.467 194 L N -0.476 120.685 121.223 -0.104 0.000 2.838 194 L HA 0.388 4.728 4.340 -0.000 0.000 0.184 194 L C 0.780 177.673 176.870 0.038 0.000 1.336 194 L CA 0.442 55.269 54.840 -0.023 0.000 2.330 194 L CB -1.668 40.354 42.059 -0.062 0.000 2.220 194 L HN 0.042 nan 8.230 nan 0.000 1.026 195 A N 0.908 123.748 122.820 0.032 0.000 2.279 195 A HA -0.062 4.258 4.320 -0.000 0.000 0.262 195 A C -0.776 176.842 177.584 0.057 0.000 1.368 195 A CA -0.035 52.028 52.037 0.044 0.000 0.710 195 A CB -2.210 16.812 19.000 0.037 0.000 1.160 195 A HN 0.291 nan 8.150 nan 0.000 0.321 196 L N 3.155 124.420 121.223 0.069 0.000 2.313 196 L HA 0.764 5.104 4.340 -0.000 0.000 0.268 196 L C -1.094 175.818 176.870 0.071 0.000 1.010 196 L CA -1.706 53.177 54.840 0.071 0.000 0.814 196 L CB 0.500 42.609 42.059 0.083 0.000 1.304 196 L HN 0.355 nan 8.230 nan 0.000 0.441 197 P HA 0.023 nan 4.420 nan 0.000 0.301 197 P C -0.675 176.660 177.300 0.058 0.000 1.560 197 P CA 0.448 63.582 63.100 0.057 0.000 0.784 197 P CB -0.107 31.625 31.700 0.052 0.000 1.715 198 V N 1.433 121.393 119.914 0.077 0.000 2.525 198 V HA 0.190 4.310 4.120 -0.000 0.000 0.299 198 V C 0.259 176.409 176.094 0.094 0.000 1.034 198 V CA -0.906 61.449 62.300 0.092 0.000 0.863 198 V CB 1.950 33.856 31.823 0.139 0.000 0.999 198 V HN 0.161 nan 8.190 nan 0.000 0.423 199 N N 4.788 123.534 118.700 0.076 0.000 2.466 199 N HA 0.007 4.747 4.740 -0.000 0.000 0.263 199 N C 1.462 177.028 175.510 0.093 0.000 1.178 199 N CA -0.152 52.940 53.050 0.071 0.000 0.983 199 N CB 1.091 39.609 38.487 0.052 0.000 1.331 199 N HN 0.834 nan 8.380 nan 0.000 0.500 200 E N 3.347 123.614 120.200 0.111 0.000 2.187 200 E HA -0.277 4.073 4.350 -0.000 0.000 0.199 200 E C 0.607 177.267 176.600 0.099 0.000 1.004 200 E CA 1.337 57.818 56.400 0.135 0.000 0.813 200 E CB -0.188 29.593 29.700 0.136 0.000 0.736 200 E HN 0.526 nan 8.360 nan 0.000 0.468 201 Q N 0.317 120.160 119.800 0.072 0.000 2.368 201 Q HA -0.001 4.339 4.340 -0.000 0.000 0.210 201 Q C 2.322 178.371 176.000 0.082 0.000 0.982 201 Q CA 0.738 56.577 55.803 0.060 0.000 0.884 201 Q CB -0.169 28.596 28.738 0.046 0.000 0.933 201 Q HN 0.458 nan 8.270 nan 0.000 0.460 202 L N -1.161 120.117 121.223 0.092 0.000 2.062 202 L HA -0.081 4.259 4.340 -0.000 0.000 0.202 202 L C 2.263 179.222 176.870 0.149 0.000 1.079 202 L CA 0.627 55.526 54.840 0.099 0.000 0.755 202 L CB -0.843 41.256 42.059 0.066 0.000 0.913 202 L HN -0.025 nan 8.230 nan 0.000 0.445 203 V N 0.858 120.875 119.914 0.170 0.000 2.511 203 V HA -0.341 3.779 4.120 -0.000 0.000 0.257 203 V C 2.364 178.687 176.094 0.382 0.000 1.088 203 V CA 1.831 64.286 62.300 0.258 0.000 1.098 203 V CB -0.552 31.458 31.823 0.311 0.000 0.674 203 V HN 0.340 nan 8.190 nan 0.000 0.470 204 I N -0.514 120.232 120.570 0.293 0.000 2.163 204 I HA -0.196 3.974 4.170 -0.000 0.000 0.240 204 I C 2.573 178.878 176.117 0.313 0.000 1.081 204 I CA 1.569 63.088 61.300 0.365 0.000 1.353 204 I CB -0.486 37.583 38.000 0.116 0.000 1.054 204 I HN 0.337 nan 8.210 nan 0.000 0.407 205 E N 0.629 120.939 120.200 0.183 0.000 2.058 205 E HA -0.284 4.066 4.350 -0.000 0.000 0.194 205 E C 2.078 178.726 176.600 0.080 0.000 0.997 205 E CA 1.508 57.981 56.400 0.121 0.000 0.801 205 E CB -0.284 29.477 29.700 0.102 0.000 0.746 205 E HN 0.398 nan 8.360 nan 0.000 0.450 206 F N 0.121 120.026 119.950 -0.076 0.000 2.346 206 F HA -0.207 4.320 4.527 -0.000 0.000 0.301 206 F C 1.008 176.532 175.800 -0.459 0.000 1.070 206 F CA 1.214 59.062 58.000 -0.255 0.000 1.407 206 F CB -0.032 38.734 39.000 -0.390 0.000 1.072 206 F HN 0.012 nan 8.300 nan 0.000 0.543 207 Y N -1.364 118.715 120.300 -0.368 0.000 2.607 207 Y HA 0.205 4.755 4.550 -0.000 0.000 0.266 207 Y C 1.689 177.359 175.900 -0.383 0.000 1.178 207 Y CA -0.075 57.642 58.100 -0.639 0.000 1.226 207 Y CB 0.186 37.904 38.460 -1.236 0.000 1.144 207 Y HN -0.094 nan 8.280 nan 0.000 0.528 208 S N -0.723 114.901 115.700 -0.127 0.000 2.540 208 S HA 0.138 4.608 4.470 -0.000 0.000 0.222 208 S C 0.933 175.474 174.600 -0.098 0.000 1.008 208 S CA -0.375 57.793 58.200 -0.055 0.000 0.939 208 S CB 0.345 63.554 63.200 0.015 0.000 0.865 208 S HN 0.325 nan 8.310 nan 0.000 0.499 209 R N 0.000 120.391 120.500 -0.182 0.000 2.786 209 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 209 R CA 0.000 56.001 56.100 -0.165 0.000 0.921 209 R CB 0.000 30.190 30.300 -0.184 0.000 0.687 209 R HN 0.000 nan 8.270 nan 0.000 0.535