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 1f29_1_B DATA FIRST_RESID 1 DATA SEQUENCE APAAVDWRAR GAVTAVKDQG QcGSCWAFSA IGNVECQWFL AGHPLTNLSE DATA SEQUENCE QMLVScDKTD SGcSGGLMNN AFEWIVQGAV YTEDSYPYEG ISPPcTTSGH DATA SEQUENCE TVGXATITGH VELPQDEAQI AAWLAVNGPV AVAVDAXXSS WMTYTGGVMX DATA SEQUENCE TScVSQLDHG VLLVGYAVPY WIIKNSWTTQ WGEEGYIRIA KGSXXXXNQc DATA SEQUENCE LVKEEASSAV VG 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.635 177.584 0.086 0.000 1.274 1 A CA 0.000 52.084 52.037 0.078 0.000 0.836 1 A CB 0.000 19.031 19.000 0.052 0.000 0.831 2 P HA 0.487 nan 4.420 nan 0.000 0.267 2 P C 0.969 178.312 177.300 0.073 0.000 1.200 2 P CA 0.631 63.751 63.100 0.033 0.000 0.772 2 P CB 0.914 32.590 31.700 -0.040 0.000 0.855 3 A N 1.441 124.260 122.820 -0.002 0.000 1.930 3 A HA 0.290 4.610 4.320 -0.000 0.000 0.217 3 A C 0.987 178.535 177.584 -0.059 0.000 1.175 3 A CA 1.633 53.670 52.037 -0.000 0.000 0.627 3 A CB -0.553 18.421 19.000 -0.043 0.000 0.815 3 A HN 0.721 nan 8.150 nan 0.000 0.443 4 A N -1.474 121.209 122.820 -0.228 0.000 2.488 4 A HA 0.599 4.919 4.320 -0.000 0.000 0.298 4 A C -1.243 175.998 177.584 -0.572 0.000 1.044 4 A CA -0.350 51.413 52.037 -0.457 0.000 0.693 4 A CB 1.478 20.302 19.000 -0.293 0.000 1.272 4 A HN 0.534 nan 8.150 nan 0.000 0.402 5 V N 1.965 121.378 119.914 -0.834 0.000 2.686 5 V HA 0.589 4.709 4.120 -0.000 0.000 0.306 5 V C -1.455 174.346 176.094 -0.490 0.000 1.065 5 V CA -0.479 61.420 62.300 -0.668 0.000 0.894 5 V CB 2.102 33.523 31.823 -0.669 0.000 1.004 5 V HN 0.916 nan 8.190 nan 0.000 0.424 6 D N 2.668 122.811 120.400 -0.428 0.000 2.402 6 D HA 0.306 4.946 4.640 -0.000 0.000 0.252 6 D C 0.164 176.324 176.300 -0.233 0.000 1.294 6 D CA -0.456 53.411 54.000 -0.222 0.000 0.948 6 D CB 1.169 41.884 40.800 -0.142 0.000 1.202 6 D HN 0.496 nan 8.370 nan 0.000 0.561 7 W N 2.487 123.801 121.300 0.024 0.000 2.525 7 W HA 0.003 4.663 4.660 -0.000 0.000 0.259 7 W C 2.114 178.637 176.519 0.005 0.000 1.253 7 W CA 0.055 57.422 57.345 0.037 0.000 1.262 7 W CB 0.202 29.712 29.460 0.083 0.000 1.122 7 W HN 0.298 nan 8.180 nan 0.000 0.607 8 R N 0.049 120.641 120.500 0.154 0.000 2.115 8 R HA -0.081 4.259 4.340 -0.000 0.000 0.230 8 R C 2.316 178.625 176.300 0.014 0.000 1.111 8 R CA 1.295 57.433 56.100 0.063 0.000 0.976 8 R CB -0.722 29.565 30.300 -0.022 0.000 0.870 8 R HN 0.119 nan 8.270 nan 0.000 0.445 9 A N 1.193 124.002 122.820 -0.018 0.000 2.121 9 A HA -0.088 4.231 4.320 -0.000 0.000 0.218 9 A C 1.499 179.077 177.584 -0.011 0.000 1.154 9 A CA 0.958 52.971 52.037 -0.040 0.000 0.679 9 A CB -0.034 18.913 19.000 -0.087 0.000 0.795 9 A HN 0.106 nan 8.150 nan 0.000 0.458 10 R N -0.991 119.532 120.500 0.038 0.000 2.334 10 R HA 0.201 4.540 4.340 -0.000 0.000 0.216 10 R C 1.064 177.428 176.300 0.108 0.000 0.905 10 R CA 0.544 56.715 56.100 0.119 0.000 1.064 10 R CB -0.886 29.566 30.300 0.253 0.000 1.046 10 R HN 0.769 nan 8.270 nan 0.000 0.508 11 G N 1.122 109.916 108.800 -0.010 0.000 2.221 11 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.265 11 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.265 11 G C 0.697 175.230 174.900 -0.613 0.000 1.041 11 G CA 0.410 45.402 45.100 -0.180 0.000 0.807 11 G HN 0.493 nan 8.290 nan 0.000 0.502 12 A N -1.310 121.293 122.820 -0.362 0.000 2.308 12 A HA 0.663 4.983 4.320 -0.000 0.000 0.217 12 A C 0.895 178.375 177.584 -0.174 0.000 1.216 12 A CA 1.079 52.842 52.037 -0.456 0.000 0.864 12 A CB 0.653 19.729 19.000 0.128 0.000 0.902 12 A HN 1.052 nan 8.150 nan 0.000 0.499 13 V N 1.442 121.314 119.914 -0.070 0.000 2.495 13 V HA 0.408 4.528 4.120 -0.000 0.000 0.298 13 V C 0.627 176.739 176.094 0.030 0.000 1.031 13 V CA -0.307 62.018 62.300 0.040 0.000 0.871 13 V CB 1.361 33.278 31.823 0.157 0.000 0.988 13 V HN 0.475 nan 8.190 nan 0.000 0.432 14 T N 2.040 116.624 114.554 0.049 0.000 2.754 14 T HA 0.681 5.031 4.350 -0.000 0.000 0.286 14 T C 0.474 175.224 174.700 0.083 0.000 0.997 14 T CA 0.030 62.162 62.100 0.053 0.000 0.982 14 T CB 1.083 69.982 68.868 0.051 0.000 1.027 14 T HN 1.141 nan 8.240 nan 0.000 0.529 15 A N 0.781 123.646 122.820 0.076 0.000 2.448 15 A HA 0.484 4.804 4.320 -0.000 0.000 0.239 15 A C 0.495 178.123 177.584 0.073 0.000 1.080 15 A CA -0.707 51.384 52.037 0.089 0.000 0.779 15 A CB -0.259 18.786 19.000 0.074 0.000 1.026 15 A HN 0.849 nan 8.150 nan 0.000 0.499 16 V N 2.451 122.407 119.914 0.071 0.000 2.585 16 V HA 0.100 4.220 4.120 -0.000 0.000 0.296 16 V C 0.683 176.783 176.094 0.009 0.000 1.035 16 V CA 0.417 62.720 62.300 0.005 0.000 1.084 16 V CB 0.343 32.164 31.823 -0.003 0.000 0.953 16 V HN 0.932 nan 8.190 nan 0.000 0.483 17 K N 2.747 123.134 120.400 -0.022 0.000 2.393 17 K HA 0.571 4.891 4.320 -0.000 0.000 0.241 17 K C -0.953 175.560 176.600 -0.144 0.000 1.055 17 K CA -0.897 55.379 56.287 -0.019 0.000 0.951 17 K CB 0.908 33.483 32.500 0.124 0.000 1.285 17 K HN 0.633 nan 8.250 nan 0.000 0.500 18 D N 0.949 121.241 120.400 -0.179 0.000 2.620 18 D HA 0.037 4.677 4.640 -0.000 0.000 0.252 18 D C 0.146 176.213 176.300 -0.389 0.000 1.207 18 D CA -0.371 53.500 54.000 -0.215 0.000 0.884 18 D CB 1.341 42.118 40.800 -0.037 0.000 1.262 18 D HN 0.549 nan 8.370 nan 0.000 0.552 19 Q N 3.025 122.478 119.800 -0.579 0.000 2.432 19 Q HA 0.228 4.568 4.340 -0.000 0.000 0.205 19 Q C 1.140 177.186 176.000 0.076 0.000 0.945 19 Q CA 0.388 55.912 55.803 -0.464 0.000 0.924 19 Q CB 0.161 28.544 28.738 -0.592 0.000 1.016 19 Q HN 0.546 nan 8.270 nan 0.000 0.503 20 G N 1.828 110.637 108.800 0.015 0.000 2.552 20 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.265 20 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.265 20 G C 0.086 174.979 174.900 -0.013 0.000 1.234 20 G CA 0.325 45.451 45.100 0.044 0.000 0.944 20 G HN 0.453 nan 8.290 nan 0.000 0.568 21 Q N -0.669 119.133 119.800 0.002 0.000 2.373 21 Q HA 0.273 4.613 4.340 -0.000 0.000 0.206 21 Q C 0.964 176.967 176.000 0.004 0.000 0.942 21 Q CA 0.276 56.063 55.803 -0.027 0.000 0.953 21 Q CB 0.221 28.943 28.738 -0.028 0.000 1.022 21 Q HN 0.578 nan 8.270 nan 0.000 0.502 22 c N -0.010 118.625 118.600 0.058 0.000 2.330 22 c HA 0.575 5.145 4.570 -0.000 0.000 0.344 22 c C 1.409 175.567 174.090 0.114 0.000 1.273 22 c CA -0.621 55.765 56.329 0.094 0.000 1.879 22 c CB 0.335 42.934 42.510 0.148 0.000 2.376 22 c HN 0.567 nan 8.230 nan 0.000 0.534 23 G N 4.153 113.024 108.800 0.119 0.000 3.401 23 G HA2 0.211 4.171 3.960 -0.000 0.000 0.251 23 G HA3 0.211 4.171 3.960 -0.000 0.000 0.251 23 G C 0.818 175.879 174.900 0.270 0.000 0.960 23 G CA 0.362 45.556 45.100 0.157 0.000 1.900 23 G HN 1.102 nan 8.290 nan 0.000 0.645 24 S N -1.081 114.745 115.700 0.211 0.000 2.583 24 S HA -0.032 4.438 4.470 -0.000 0.000 0.239 24 S C 2.135 176.693 174.600 -0.069 0.000 0.966 24 S CA 0.124 58.343 58.200 0.031 0.000 0.973 24 S CB -0.906 62.352 63.200 0.097 0.000 0.794 24 S HN 0.714 nan 8.310 nan 0.000 0.463 25 C N 0.902 120.278 119.300 0.127 0.000 2.403 25 C HA -0.086 4.373 4.460 -0.000 0.000 0.277 25 C C 2.665 177.642 174.990 -0.020 0.000 1.248 25 C CA 0.536 59.617 59.018 0.104 0.000 1.762 25 C CB -2.055 25.840 27.740 0.258 0.000 2.014 25 C HN 0.899 nan 8.230 nan 0.000 0.486 26 W N 2.397 123.686 121.300 -0.018 0.000 2.374 26 W HA 0.064 4.724 4.660 -0.000 0.000 0.288 26 W C 2.171 178.600 176.519 -0.150 0.000 1.218 26 W CA 1.285 58.559 57.345 -0.119 0.000 1.245 26 W CB -1.468 27.910 29.460 -0.137 0.000 1.126 26 W HN 0.473 nan 8.180 nan 0.000 0.545 27 A N 0.635 122.787 122.820 -1.115 0.000 1.929 27 A HA -0.021 4.299 4.320 -0.000 0.000 0.216 27 A C 1.837 179.032 177.584 -0.648 0.000 1.176 27 A CA 1.142 52.519 52.037 -1.100 0.000 0.628 27 A CB -1.284 16.837 19.000 -1.465 0.000 0.816 27 A HN 0.187 nan 8.150 nan 0.000 0.444 28 F N -0.106 119.566 119.950 -0.464 0.000 2.259 28 F HA -0.075 4.452 4.527 -0.000 0.000 0.298 28 F C 2.902 178.555 175.800 -0.245 0.000 1.088 28 F CA 1.360 59.166 58.000 -0.324 0.000 1.358 28 F CB -0.322 38.498 39.000 -0.301 0.000 1.040 28 F HN 0.266 nan 8.300 nan 0.000 0.505 29 S N -0.033 115.618 115.700 -0.081 0.000 2.355 29 S HA -0.143 4.327 4.470 -0.000 0.000 0.222 29 S C 2.337 176.900 174.600 -0.062 0.000 1.031 29 S CA 1.159 59.306 58.200 -0.089 0.000 0.993 29 S CB -0.544 62.581 63.200 -0.126 0.000 0.859 29 S HN 0.272 nan 8.310 nan 0.000 0.453 30 A N 2.021 124.748 122.820 -0.155 0.000 1.858 30 A HA 0.023 4.343 4.320 -0.000 0.000 0.216 30 A C 2.128 179.726 177.584 0.023 0.000 1.190 30 A CA 1.517 53.453 52.037 -0.170 0.000 0.617 30 A CB -0.766 17.953 19.000 -0.467 0.000 0.827 30 A HN 0.560 nan 8.150 nan 0.000 0.443 31 I N 0.115 120.612 120.570 -0.122 0.000 2.286 31 I HA -0.171 3.998 4.170 -0.000 0.000 0.248 31 I C 2.678 178.775 176.117 -0.033 0.000 1.115 31 I CA 1.487 62.723 61.300 -0.107 0.000 1.392 31 I CB -1.983 35.858 38.000 -0.265 0.000 1.065 31 I HN 0.364 nan 8.210 nan 0.000 0.418 32 G N 1.218 110.000 108.800 -0.029 0.000 2.422 32 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.218 32 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.218 32 G C 1.514 176.452 174.900 0.064 0.000 1.146 32 G CA 0.834 45.946 45.100 0.019 0.000 0.769 32 G HN 0.460 nan 8.290 nan 0.000 0.547 33 N N 0.543 119.301 118.700 0.098 0.000 2.142 33 N HA -0.116 4.624 4.740 -0.000 0.000 0.186 33 N C 2.245 177.828 175.510 0.122 0.000 1.023 33 N CA 1.597 54.725 53.050 0.130 0.000 0.852 33 N CB -0.165 38.453 38.487 0.218 0.000 0.998 33 N HN 0.188 nan 8.380 nan 0.000 0.424 34 V N 1.607 121.605 119.914 0.139 0.000 2.407 34 V HA -0.160 3.959 4.120 -0.000 0.000 0.248 34 V C 2.195 178.370 176.094 0.136 0.000 1.055 34 V CA 1.591 63.960 62.300 0.115 0.000 1.049 34 V CB -0.579 31.294 31.823 0.084 0.000 0.662 34 V HN 0.332 nan 8.190 nan 0.000 0.455 35 E N -0.642 119.624 120.200 0.109 0.000 2.077 35 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 35 E C 2.283 179.013 176.600 0.217 0.000 0.989 35 E CA 1.864 58.354 56.400 0.149 0.000 0.800 35 E CB -0.282 29.472 29.700 0.089 0.000 0.746 35 E HN 0.631 nan 8.360 nan 0.000 0.452 36 C N 0.894 120.283 119.300 0.148 0.000 2.453 36 C HA -0.070 4.390 4.460 -0.000 0.000 0.277 36 C C 2.580 177.657 174.990 0.146 0.000 1.262 36 C CA 0.229 59.321 59.018 0.123 0.000 1.718 36 C CB -0.625 27.132 27.740 0.027 0.000 2.031 36 C HN 0.436 nan 8.230 nan 0.000 0.480 37 Q N -0.418 119.457 119.800 0.125 0.000 2.124 37 Q HA -0.187 4.153 4.340 -0.000 0.000 0.202 37 Q C 2.021 178.143 176.000 0.205 0.000 0.977 37 Q CA 1.327 57.197 55.803 0.111 0.000 0.850 37 Q CB -0.564 28.235 28.738 0.102 0.000 0.901 37 Q HN 0.890 nan 8.270 nan 0.000 0.429 38 W N 0.154 121.500 121.300 0.076 0.000 2.379 38 W HA -0.234 4.426 4.660 -0.000 0.000 0.307 38 W C 1.883 178.525 176.519 0.207 0.000 1.200 38 W CA 0.988 58.390 57.345 0.096 0.000 1.297 38 W CB -0.450 29.032 29.460 0.037 0.000 1.140 38 W HN 0.149 nan 8.180 nan 0.000 0.507 39 F N 1.532 121.561 119.950 0.133 0.000 2.134 39 F HA -0.211 4.316 4.527 -0.000 0.000 0.299 39 F C 2.184 177.956 175.800 -0.047 0.000 1.097 39 F CA 2.035 60.052 58.000 0.028 0.000 1.264 39 F CB -0.781 38.270 39.000 0.085 0.000 1.001 39 F HN -0.275 nan 8.300 nan 0.000 0.479 40 L N 0.064 121.292 121.223 0.008 0.000 2.362 40 L HA -0.093 4.247 4.340 -0.000 0.000 0.219 40 L C 2.379 179.126 176.870 -0.205 0.000 1.134 40 L CA 0.739 55.499 54.840 -0.132 0.000 0.807 40 L CB -0.939 41.056 42.059 -0.107 0.000 0.927 40 L HN 0.280 nan 8.230 nan 0.000 0.447 41 A N -0.282 122.428 122.820 -0.183 0.000 2.238 41 A HA 0.342 4.662 4.320 -0.000 0.000 0.208 41 A C 1.540 178.861 177.584 -0.440 0.000 1.177 41 A CA 0.682 52.599 52.037 -0.201 0.000 0.804 41 A CB -0.250 18.715 19.000 -0.058 0.000 0.823 41 A HN 0.478 nan 8.150 nan 0.000 0.482 42 G N -0.581 107.889 108.800 -0.551 0.000 2.167 42 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.194 42 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.194 42 G C -0.272 174.105 174.900 -0.872 0.000 1.027 42 G CA 0.005 44.703 45.100 -0.670 0.000 0.717 42 G HN 0.689 nan 8.290 nan 0.000 0.501 43 H N -0.326 118.384 119.070 -0.601 0.000 2.797 43 H HA 0.478 5.034 4.556 -0.000 0.000 0.372 43 H C -2.407 172.789 175.328 -0.219 0.000 1.168 43 H CA -1.528 54.213 56.048 -0.510 0.000 1.163 43 H CB 2.341 31.450 29.762 -1.088 0.000 1.778 43 H HN 0.165 nan 8.280 nan 0.000 0.551 44 P HA -0.026 nan 4.420 nan 0.000 0.271 44 P C 0.095 177.652 177.300 0.428 0.000 1.216 44 P CA -0.528 62.735 63.100 0.271 0.000 0.776 44 P CB 1.074 32.901 31.700 0.212 0.000 0.881 45 L N 3.552 125.078 121.223 0.505 0.000 2.615 45 L HA 0.091 4.430 4.340 -0.000 0.000 0.271 45 L C -0.125 176.907 176.870 0.270 0.000 1.183 45 L CA 1.545 56.600 54.840 0.359 0.000 0.933 45 L CB -0.701 41.413 42.059 0.092 0.000 1.199 45 L HN 0.381 nan 8.230 nan 0.000 0.487 46 T N 4.123 118.850 114.554 0.289 0.000 2.848 46 T HA 0.346 4.695 4.350 -0.000 0.000 0.285 46 T C -0.291 174.479 174.700 0.118 0.000 0.995 46 T CA -0.726 61.494 62.100 0.200 0.000 0.970 46 T CB 1.008 70.008 68.868 0.220 0.000 0.976 46 T HN 0.437 nan 8.240 nan 0.000 0.441 47 N N 2.519 121.267 118.700 0.080 0.000 2.475 47 N HA 0.385 5.125 4.740 -0.000 0.000 0.267 47 N C -0.518 174.999 175.510 0.011 0.000 1.169 47 N CA -0.010 53.066 53.050 0.042 0.000 0.947 47 N CB 0.213 38.726 38.487 0.044 0.000 1.061 47 N HN 0.481 nan 8.380 nan 0.000 0.466 48 L N 0.049 121.254 121.223 -0.030 0.000 2.331 48 L HA 0.480 4.820 4.340 -0.000 0.000 0.268 48 L C 0.684 177.491 176.870 -0.105 0.000 1.015 48 L CA -0.980 53.819 54.840 -0.069 0.000 0.807 48 L CB 1.255 43.249 42.059 -0.108 0.000 1.293 48 L HN 0.351 nan 8.230 nan 0.000 0.451 49 S N -0.346 115.287 115.700 -0.112 0.000 2.439 49 S HA 0.143 4.613 4.470 -0.000 0.000 0.282 49 S C 0.523 174.927 174.600 -0.325 0.000 1.170 49 S CA -0.476 57.619 58.200 -0.174 0.000 1.054 49 S CB 0.690 63.830 63.200 -0.100 0.000 0.956 49 S HN 0.596 nan 8.310 nan 0.000 0.490 50 E N 3.017 122.956 120.200 -0.436 0.000 2.112 50 E HA -0.050 4.299 4.350 -0.000 0.000 0.190 50 E C 1.868 178.176 176.600 -0.488 0.000 0.979 50 E CA 0.620 56.638 56.400 -0.638 0.000 0.814 50 E CB -0.109 28.878 29.700 -1.188 0.000 0.762 50 E HN 0.678 nan 8.360 nan 0.000 0.460 51 Q N 0.410 120.001 119.800 -0.348 0.000 2.135 51 Q HA -0.169 4.171 4.340 -0.000 0.000 0.204 51 Q C 2.028 177.590 176.000 -0.730 0.000 0.981 51 Q CA 1.628 57.173 55.803 -0.430 0.000 0.856 51 Q CB -0.245 28.259 28.738 -0.390 0.000 0.902 51 Q HN 0.387 nan 8.270 nan 0.000 0.425 52 M N -0.948 118.124 119.600 -0.881 0.000 2.082 52 M HA -0.229 4.251 4.480 -0.000 0.000 0.258 52 M C 1.552 177.581 176.300 -0.450 0.000 1.069 52 M CA 1.649 56.537 55.300 -0.688 0.000 1.102 52 M CB -0.093 32.324 32.600 -0.306 0.000 1.336 52 M HN 0.358 nan 8.290 nan 0.000 0.404 53 L N -0.666 120.281 121.223 -0.460 0.000 2.044 53 L HA -0.154 4.186 4.340 -0.000 0.000 0.205 53 L C 2.387 179.066 176.870 -0.317 0.000 1.075 53 L CA 0.732 55.290 54.840 -0.469 0.000 0.747 53 L CB -0.673 41.105 42.059 -0.468 0.000 0.903 53 L HN 0.176 nan 8.230 nan 0.000 0.435 54 V N -0.966 118.752 119.914 -0.326 0.000 2.392 54 V HA -0.266 3.854 4.120 -0.000 0.000 0.249 54 V C 2.458 178.500 176.094 -0.087 0.000 1.059 54 V CA 2.089 64.316 62.300 -0.121 0.000 1.051 54 V CB -0.370 31.369 31.823 -0.140 0.000 0.658 54 V HN 0.359 nan 8.190 nan 0.000 0.455 55 S N -1.652 113.951 115.700 -0.161 0.000 2.421 55 S HA -0.080 4.390 4.470 -0.000 0.000 0.224 55 S C 1.798 176.358 174.600 -0.066 0.000 1.035 55 S CA 1.295 59.450 58.200 -0.075 0.000 0.953 55 S CB -0.063 63.137 63.200 -0.001 0.000 0.810 55 S HN 0.663 nan 8.310 nan 0.000 0.497 56 c N 0.950 119.453 118.600 -0.162 0.000 2.700 56 c HA 0.240 4.809 4.570 -0.000 0.000 0.297 56 c C 0.890 174.676 174.090 -0.506 0.000 1.293 56 c CA -0.924 55.321 56.329 -0.141 0.000 1.756 56 c CB -0.714 41.862 42.510 0.111 0.000 2.210 56 c HN 0.437 nan 8.230 nan 0.000 0.553 57 D N 1.894 121.709 120.400 -0.975 0.000 2.348 57 D HA 0.052 4.691 4.640 -0.000 0.000 0.259 57 D C 0.896 176.877 176.300 -0.532 0.000 1.296 57 D CA 0.370 53.568 54.000 -1.337 0.000 0.931 57 D CB 0.449 40.662 40.800 -0.977 0.000 1.067 57 D HN 0.181 nan 8.370 nan 0.000 0.503 58 K N 1.736 121.954 120.400 -0.304 0.000 2.444 58 K HA 0.009 4.329 4.320 -0.000 0.000 0.193 58 K C 1.542 178.083 176.600 -0.099 0.000 1.024 58 K CA 0.279 56.497 56.287 -0.115 0.000 1.077 58 K CB -0.194 32.308 32.500 0.004 0.000 0.833 58 K HN 0.478 nan 8.250 nan 0.000 0.517 59 T N -1.963 112.522 114.554 -0.115 0.000 3.129 59 T HA 0.084 4.433 4.350 -0.000 0.000 0.251 59 T C 0.340 174.907 174.700 -0.222 0.000 1.117 59 T CA 0.012 62.057 62.100 -0.091 0.000 1.034 59 T CB 0.294 69.164 68.868 0.003 0.000 0.968 59 T HN -0.110 nan 8.240 nan 0.000 0.526 60 D N 0.528 120.727 120.400 -0.334 0.000 2.533 60 D HA 0.444 5.083 4.640 -0.000 0.000 0.247 60 D C -0.402 175.657 176.300 -0.401 0.000 1.056 60 D CA -0.682 52.991 54.000 -0.546 0.000 1.054 60 D CB 2.219 42.375 40.800 -1.074 0.000 1.400 60 D HN 0.021 nan 8.370 nan 0.000 0.533 61 S N -0.092 115.344 115.700 -0.439 0.000 2.506 61 S HA 0.400 4.870 4.470 -0.000 0.000 0.245 61 S C 1.001 175.570 174.600 -0.051 0.000 1.088 61 S CA -0.072 58.003 58.200 -0.208 0.000 1.099 61 S CB 0.321 63.412 63.200 -0.181 0.000 0.805 61 S HN 0.745 nan 8.310 nan 0.000 0.461 62 G N 1.603 110.460 108.800 0.094 0.000 2.685 62 G HA2 -0.411 3.549 3.960 -0.000 0.000 0.329 62 G HA3 -0.411 3.549 3.960 -0.000 0.000 0.329 62 G C 1.060 176.163 174.900 0.338 0.000 1.271 62 G CA 0.682 45.949 45.100 0.278 0.000 1.003 62 G HN 0.565 nan 8.290 nan 0.000 0.549 63 c N 1.070 119.775 118.600 0.174 0.000 2.511 63 c HA 0.400 4.970 4.570 -0.000 0.000 0.277 63 c C 2.826 176.991 174.090 0.125 0.000 1.451 63 c CA 1.163 57.585 56.329 0.154 0.000 1.735 63 c CB -1.042 41.515 42.510 0.078 0.000 1.704 63 c HN 0.558 nan 8.230 nan 0.000 0.571 64 S N -0.144 115.609 115.700 0.088 0.000 2.556 64 S HA 0.442 4.912 4.470 -0.000 0.000 0.216 64 S C 0.864 175.465 174.600 0.001 0.000 0.970 64 S CA 0.794 59.011 58.200 0.027 0.000 0.912 64 S CB 0.071 63.261 63.200 -0.017 0.000 0.790 64 S HN 0.887 nan 8.310 nan 0.000 0.504 65 G N -0.407 108.427 108.800 0.057 0.000 2.479 65 G HA2 0.398 4.357 3.960 -0.000 0.000 0.686 65 G HA3 0.398 4.357 3.960 -0.000 0.000 0.686 65 G C -0.424 174.041 174.900 -0.725 0.000 1.295 65 G CA -0.576 44.465 45.100 -0.098 0.000 0.922 65 G HN 0.775 nan 8.290 nan 0.000 0.582 66 G N -1.605 106.563 108.800 -1.053 0.000 2.428 66 G HA2 0.687 4.647 3.960 -0.000 0.000 0.304 66 G HA3 0.687 4.647 3.960 -0.000 0.000 0.304 66 G C -1.626 172.861 174.900 -0.689 0.000 1.303 66 G CA -0.391 43.875 45.100 -1.391 0.000 0.825 66 G HN 1.296 nan 8.290 nan 0.000 0.484 67 L N 0.519 121.424 121.223 -0.529 0.000 2.365 67 L HA 0.385 4.724 4.340 -0.000 0.000 0.273 67 L C 1.174 177.943 176.870 -0.168 0.000 1.000 67 L CA -0.977 53.722 54.840 -0.235 0.000 0.819 67 L CB 2.138 44.072 42.059 -0.208 0.000 1.284 67 L HN 0.563 nan 8.230 nan 0.000 0.418 68 M N 1.155 120.667 119.600 -0.146 0.000 2.108 68 M HA -0.145 4.335 4.480 -0.000 0.000 0.261 68 M C 1.725 177.657 176.300 -0.613 0.000 1.066 68 M CA 1.700 56.774 55.300 -0.376 0.000 1.107 68 M CB -0.549 31.852 32.600 -0.331 0.000 1.356 68 M HN 0.559 nan 8.290 nan 0.000 0.406 69 N N 0.253 118.782 118.700 -0.285 0.000 2.166 69 N HA -0.120 4.620 4.740 -0.000 0.000 0.186 69 N C 1.406 176.771 175.510 -0.241 0.000 1.019 69 N CA 1.088 54.005 53.050 -0.222 0.000 0.856 69 N CB -0.589 37.881 38.487 -0.029 0.000 0.993 69 N HN 0.367 nan 8.380 nan 0.000 0.426 70 N N 0.895 119.485 118.700 -0.183 0.000 2.188 70 N HA -0.011 4.729 4.740 -0.000 0.000 0.184 70 N C 1.611 177.083 175.510 -0.062 0.000 1.018 70 N CA 1.096 54.076 53.050 -0.117 0.000 0.858 70 N CB -0.399 37.986 38.487 -0.171 0.000 0.989 70 N HN 0.232 nan 8.380 nan 0.000 0.426 71 A N 0.294 123.035 122.820 -0.131 0.000 1.877 71 A HA -0.092 4.228 4.320 -0.000 0.000 0.216 71 A C 1.840 179.449 177.584 0.041 0.000 1.186 71 A CA 1.045 53.065 52.037 -0.028 0.000 0.620 71 A CB -0.880 18.079 19.000 -0.068 0.000 0.822 71 A HN 0.164 nan 8.150 nan 0.000 0.443 72 F N 0.430 120.358 119.950 -0.036 0.000 2.095 72 F HA -0.140 4.387 4.527 -0.000 0.000 0.298 72 F C 2.428 178.207 175.800 -0.035 0.000 1.104 72 F CA 1.449 59.399 58.000 -0.084 0.000 1.232 72 F CB -1.009 37.816 39.000 -0.291 0.000 0.987 72 F HN 0.347 nan 8.300 nan 0.000 0.475 73 E N -1.399 118.869 120.200 0.113 0.000 2.110 73 E HA -0.266 4.083 4.350 -0.000 0.000 0.193 73 E C 2.056 178.734 176.600 0.130 0.000 0.988 73 E CA 1.313 57.785 56.400 0.120 0.000 0.804 73 E CB -0.527 29.229 29.700 0.093 0.000 0.745 73 E HN 0.572 nan 8.360 nan 0.000 0.458 74 W N 1.598 122.893 121.300 -0.009 0.000 2.355 74 W HA -0.153 4.507 4.660 -0.000 0.000 0.309 74 W C 1.797 178.310 176.519 -0.010 0.000 1.206 74 W CA 1.355 58.693 57.345 -0.012 0.000 1.284 74 W CB -0.196 29.252 29.460 -0.021 0.000 1.145 74 W HN -0.084 nan 8.180 nan 0.000 0.502 75 I N 0.060 120.740 120.570 0.183 0.000 2.151 75 I HA -0.381 3.788 4.170 -0.000 0.000 0.243 75 I C 2.150 178.140 176.117 -0.212 0.000 1.080 75 I CA 1.743 63.007 61.300 -0.059 0.000 1.339 75 I CB -1.128 36.943 38.000 0.119 0.000 1.039 75 I HN -0.114 nan 8.210 nan 0.000 0.409 76 V N 0.066 119.930 119.914 -0.083 0.000 2.270 76 V HA -0.248 3.872 4.120 -0.000 0.000 0.245 76 V C 1.648 177.663 176.094 -0.132 0.000 1.043 76 V CA 1.580 63.834 62.300 -0.077 0.000 1.014 76 V CB -0.614 31.216 31.823 0.011 0.000 0.645 76 V HN 0.467 nan 8.190 nan 0.000 0.447 77 Q N 0.186 119.902 119.800 -0.140 0.000 2.292 77 Q HA 0.183 4.523 4.340 -0.000 0.000 0.235 77 Q C 1.214 177.066 176.000 -0.246 0.000 0.910 77 Q CA 0.454 56.170 55.803 -0.145 0.000 0.952 77 Q CB -0.051 28.642 28.738 -0.076 0.000 1.089 77 Q HN 0.646 nan 8.270 nan 0.000 0.431 78 G N -0.759 107.951 108.800 -0.151 0.000 3.443 78 G HA2 0.360 4.320 3.960 -0.000 0.000 0.252 78 G HA3 0.360 4.320 3.960 -0.000 0.000 0.252 78 G C 0.111 174.928 174.900 -0.138 0.000 1.015 78 G CA -0.071 44.963 45.100 -0.110 0.000 0.891 78 G HN 0.339 nan 8.290 nan 0.000 0.510 79 A N 0.395 123.104 122.820 -0.185 0.000 2.354 79 A HA 0.681 5.001 4.320 -0.000 0.000 0.269 79 A C -0.614 176.767 177.584 -0.339 0.000 1.109 79 A CA -0.183 51.716 52.037 -0.230 0.000 0.800 79 A CB 1.215 20.108 19.000 -0.179 0.000 1.045 79 A HN 0.436 nan 8.150 nan 0.000 0.489 80 V N 3.566 123.275 119.914 -0.341 0.000 2.482 80 V HA 0.247 4.367 4.120 -0.000 0.000 0.295 80 V C -0.783 175.154 176.094 -0.261 0.000 1.026 80 V CA -0.470 61.626 62.300 -0.340 0.000 0.856 80 V CB 0.538 32.210 31.823 -0.252 0.000 1.001 80 V HN 0.839 nan 8.190 nan 0.000 0.424 81 Y N 1.917 122.188 120.300 -0.049 0.000 2.357 81 Y HA 0.350 4.900 4.550 -0.000 0.000 0.340 81 Y C 1.573 177.443 175.900 -0.050 0.000 1.260 81 Y CA -0.434 57.654 58.100 -0.020 0.000 1.425 81 Y CB 0.676 39.168 38.460 0.054 0.000 1.326 81 Y HN 0.705 nan 8.280 nan 0.000 0.580 82 T N -2.274 112.382 114.554 0.169 0.000 2.899 82 T HA 0.056 4.405 4.350 -0.000 0.000 0.295 82 T C 0.852 175.612 174.700 0.099 0.000 1.033 82 T CA -0.612 61.539 62.100 0.084 0.000 1.084 82 T CB 1.404 70.320 68.868 0.081 0.000 0.979 82 T HN 0.860 nan 8.240 nan 0.000 0.532 83 E N 0.734 120.970 120.200 0.059 0.000 2.106 83 E HA -0.196 4.154 4.350 -0.000 0.000 0.192 83 E C 1.433 178.090 176.600 0.095 0.000 0.984 83 E CA 1.603 58.039 56.400 0.059 0.000 0.806 83 E CB -0.158 29.560 29.700 0.030 0.000 0.750 83 E HN 0.920 nan 8.360 nan 0.000 0.458 84 D N -0.257 120.195 120.400 0.086 0.000 2.264 84 D HA -0.150 4.490 4.640 -0.000 0.000 0.208 84 D C 1.840 178.197 176.300 0.094 0.000 0.966 84 D CA 1.215 55.266 54.000 0.085 0.000 0.864 84 D CB -0.224 40.618 40.800 0.070 0.000 0.933 84 D HN 0.156 nan 8.370 nan 0.000 0.499 85 S N -1.876 113.892 115.700 0.114 0.000 2.503 85 S HA 0.014 4.484 4.470 -0.000 0.000 0.217 85 S C 0.541 175.261 174.600 0.199 0.000 0.999 85 S CA -0.496 57.779 58.200 0.124 0.000 0.914 85 S CB -0.474 62.790 63.200 0.106 0.000 0.782 85 S HN 0.473 nan 8.310 nan 0.000 0.520 86 Y N 2.082 122.398 120.300 0.026 0.000 2.497 86 Y HA 0.402 4.952 4.550 -0.000 0.000 0.333 86 Y C -3.051 172.843 175.900 -0.011 0.000 1.046 86 Y CA -2.695 55.367 58.100 -0.063 0.000 1.160 86 Y CB 1.029 39.303 38.460 -0.311 0.000 1.123 86 Y HN 0.180 nan 8.280 nan 0.000 0.638 87 P HA -0.093 nan 4.420 nan 0.000 0.268 87 P C -0.442 176.970 177.300 0.188 0.000 1.208 87 P CA 0.481 63.691 63.100 0.185 0.000 0.777 87 P CB 0.780 32.566 31.700 0.144 0.000 0.875 88 Y N 2.178 122.494 120.300 0.028 0.000 2.433 88 Y HA 0.046 4.595 4.550 -0.000 0.000 0.411 88 Y C 1.602 177.527 175.900 0.041 0.000 1.383 88 Y CA 0.777 58.881 58.100 0.006 0.000 1.896 88 Y CB 0.423 38.904 38.460 0.036 0.000 1.750 88 Y HN 0.558 nan 8.280 nan 0.000 0.627 89 E N -1.627 118.558 120.200 -0.025 0.000 4.169 89 E HA -0.138 4.212 4.350 -0.000 0.000 0.434 89 E C 0.747 177.336 176.600 -0.019 0.000 0.508 89 E CA 0.897 57.286 56.400 -0.019 0.000 1.494 89 E CB -1.769 27.917 29.700 -0.024 0.000 1.987 89 E HN 1.111 nan 8.360 nan 0.000 0.316 90 G N 0.748 109.535 108.800 -0.021 0.000 2.211 90 G HA2 -0.198 3.761 3.960 -0.000 0.000 0.201 90 G HA3 -0.198 3.761 3.960 -0.000 0.000 0.201 90 G C 0.184 175.074 174.900 -0.017 0.000 0.997 90 G CA 0.105 45.198 45.100 -0.012 0.000 0.652 90 G HN 0.180 nan 8.290 nan 0.000 0.500 91 I N 1.719 122.269 120.570 -0.034 0.000 2.436 91 I HA 0.529 4.699 4.170 -0.000 0.000 0.289 91 I C 0.066 176.150 176.117 -0.056 0.000 1.010 91 I CA -0.846 60.434 61.300 -0.033 0.000 1.098 91 I CB 2.103 40.087 38.000 -0.027 0.000 1.266 91 I HN 0.096 nan 8.210 nan 0.000 0.434 92 S N 8.010 123.684 115.700 -0.043 0.000 2.452 92 S HA 0.479 4.949 4.470 -0.000 0.000 0.284 92 S C -2.047 172.534 174.600 -0.032 0.000 1.171 92 S CA -1.253 56.913 58.200 -0.058 0.000 1.064 92 S CB 0.601 63.778 63.200 -0.038 0.000 0.967 92 S HN 0.389 nan 8.310 nan 0.000 0.484 93 P HA 0.337 nan 4.420 nan 0.000 0.274 93 P C -2.768 174.553 177.300 0.035 0.000 1.237 93 P CA -1.460 61.644 63.100 0.007 0.000 0.793 93 P CB -0.661 31.049 31.700 0.017 0.000 0.977 94 P HA -0.021 nan 4.420 nan 0.000 0.268 94 P C 0.008 177.373 177.300 0.108 0.000 1.208 94 P CA -0.144 62.990 63.100 0.057 0.000 0.777 94 P CB 0.176 31.902 31.700 0.043 0.000 0.875 95 c N 3.311 121.984 118.600 0.123 0.000 2.629 95 c HA 0.333 4.903 4.570 -0.000 0.000 0.410 95 c C 0.402 174.606 174.090 0.191 0.000 1.339 95 c CA 0.196 56.647 56.329 0.203 0.000 1.810 95 c CB -1.588 41.034 42.510 0.186 0.000 2.549 95 c HN 0.694 nan 8.230 nan 0.000 0.589 96 T N 2.330 117.025 114.554 0.236 0.000 2.758 96 T HA 0.400 4.750 4.350 -0.000 0.000 0.285 96 T C 0.672 175.498 174.700 0.210 0.000 0.981 96 T CA -0.113 62.061 62.100 0.124 0.000 0.965 96 T CB 1.230 70.088 68.868 -0.016 0.000 0.927 96 T HN 0.809 nan 8.240 nan 0.000 0.448 97 T N -0.524 114.106 114.554 0.127 0.000 3.188 97 T HA 0.353 4.703 4.350 -0.000 0.000 0.250 97 T C 0.688 175.402 174.700 0.024 0.000 1.077 97 T CA -0.034 62.163 62.100 0.161 0.000 0.967 97 T CB -0.524 68.430 68.868 0.143 0.000 1.006 97 T HN 0.908 nan 8.240 nan 0.000 0.552 98 S N -1.136 114.446 115.700 -0.196 0.000 2.638 98 S HA 0.637 5.107 4.470 -0.000 0.000 0.274 98 S C 0.584 174.742 174.600 -0.736 0.000 1.157 98 S CA -0.175 57.821 58.200 -0.340 0.000 0.826 98 S CB 1.207 64.294 63.200 -0.188 0.000 1.139 98 S HN 1.187 nan 8.310 nan 0.000 0.474 99 G N 0.959 109.416 108.800 -0.572 0.000 2.137 99 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.237 99 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.237 99 G C -0.231 174.256 174.900 -0.688 0.000 1.002 99 G CA 0.355 45.116 45.100 -0.565 0.000 0.702 99 G HN 1.040 nan 8.290 nan 0.000 0.515 100 H N -0.536 118.324 119.070 -0.350 0.000 2.731 100 H HA 0.712 5.267 4.556 -0.000 0.000 0.368 100 H C -0.304 174.866 175.328 -0.262 0.000 1.168 100 H CA -0.050 55.737 56.048 -0.435 0.000 1.181 100 H CB 1.730 30.880 29.762 -1.020 0.000 1.743 100 H HN 0.119 nan 8.280 nan 0.000 0.547 101 T N 1.544 116.110 114.554 0.020 0.000 2.823 101 T HA 0.254 4.604 4.350 -0.000 0.000 0.279 101 T C 0.225 175.043 174.700 0.196 0.000 0.998 101 T CA -0.693 61.455 62.100 0.081 0.000 0.994 101 T CB 1.529 70.435 68.868 0.065 0.000 0.960 101 T HN 0.190 nan 8.240 nan 0.000 0.448 102 V N 3.450 123.478 119.914 0.190 0.000 2.479 102 V HA 0.465 4.585 4.120 -0.000 0.000 0.281 102 V C 1.101 177.201 176.094 0.009 0.000 1.031 102 V CA -0.093 62.298 62.300 0.152 0.000 1.038 102 V CB 0.573 32.444 31.823 0.080 0.000 0.981 102 V HN 1.039 nan 8.190 nan 0.000 0.478 106 T N -1.018 113.117 114.554 -0.698 0.000 2.916 106 T HA 0.780 5.130 4.350 -0.000 0.000 0.305 106 T C -0.404 174.270 174.700 -0.042 0.000 1.119 106 T CA -0.004 61.960 62.100 -0.226 0.000 1.008 106 T CB 1.103 69.919 68.868 -0.086 0.000 1.129 106 T HN 1.948 nan 8.240 nan 0.000 0.480 107 I N -0.851 119.707 120.570 -0.021 0.000 2.934 107 I HA 0.741 4.911 4.170 -0.000 0.000 0.306 107 I C 0.699 176.830 176.117 0.024 0.000 1.110 107 I CA -1.118 60.199 61.300 0.028 0.000 1.019 107 I CB 2.528 40.536 38.000 0.014 0.000 1.227 107 I HN 0.804 nan 8.210 nan 0.000 0.434 108 T N -0.451 114.124 114.554 0.034 0.000 3.001 108 T HA 0.666 5.016 4.350 -0.000 0.000 0.251 108 T C 0.651 175.370 174.700 0.032 0.000 1.040 108 T CA 0.268 62.385 62.100 0.028 0.000 0.985 108 T CB 0.251 69.138 68.868 0.032 0.000 1.011 108 T HN 1.288 nan 8.240 nan 0.000 0.509 109 G N 0.726 109.550 108.800 0.039 0.000 2.356 109 G HA2 0.473 4.433 3.960 -0.000 0.000 0.281 109 G HA3 0.473 4.433 3.960 -0.000 0.000 0.281 109 G C -1.856 173.088 174.900 0.074 0.000 1.246 109 G CA -0.373 44.774 45.100 0.077 0.000 0.889 109 G HN 0.872 nan 8.290 nan 0.000 0.486 110 H N -1.747 117.271 119.070 -0.088 0.000 3.037 110 H HA 0.732 5.288 4.556 -0.000 0.000 0.355 110 H C -1.299 173.967 175.328 -0.104 0.000 1.263 110 H CA -0.410 55.526 56.048 -0.188 0.000 1.129 110 H CB 1.305 30.905 29.762 -0.270 0.000 1.861 110 H HN 1.434 nan 8.280 nan 0.000 0.546 111 V N -0.820 118.949 119.914 -0.242 0.000 2.769 111 V HA 0.610 4.730 4.120 -0.000 0.000 0.312 111 V C -0.349 175.621 176.094 -0.207 0.000 1.061 111 V CA -0.968 61.175 62.300 -0.262 0.000 0.931 111 V CB 2.099 33.822 31.823 -0.166 0.000 1.010 111 V HN 0.829 nan 8.190 nan 0.000 0.433 112 E N 3.772 123.861 120.200 -0.185 0.000 2.113 112 E HA 0.547 4.897 4.350 -0.000 0.000 0.273 112 E C -0.866 175.624 176.600 -0.183 0.000 0.924 112 E CA -0.578 55.748 56.400 -0.123 0.000 0.764 112 E CB 2.023 31.695 29.700 -0.047 0.000 1.104 112 E HN 0.628 nan 8.360 nan 0.000 0.406 113 L N 3.866 124.940 121.223 -0.248 0.000 2.453 113 L HA 0.322 4.662 4.340 -0.000 0.000 0.261 113 L C -1.911 174.881 176.870 -0.131 0.000 1.179 113 L CA -1.948 52.734 54.840 -0.263 0.000 0.813 113 L CB -0.236 41.609 42.059 -0.357 0.000 1.110 113 L HN 0.253 nan 8.230 nan 0.000 0.466 114 P HA 0.061 nan 4.420 nan 0.000 0.272 114 P C -1.060 176.226 177.300 -0.023 0.000 1.230 114 P CA -0.324 62.755 63.100 -0.035 0.000 0.788 114 P CB 0.334 32.030 31.700 -0.006 0.000 0.949 115 Q N 1.281 121.076 119.800 -0.009 0.000 3.181 115 Q HA 0.175 4.515 4.340 -0.000 0.000 0.293 115 Q C -0.496 175.519 176.000 0.025 0.000 1.406 115 Q CA 0.294 56.098 55.803 0.002 0.000 1.026 115 Q CB -0.151 28.587 28.738 0.001 0.000 1.630 115 Q HN 0.350 nan 8.270 nan 0.000 0.553 116 D N 0.484 120.908 120.400 0.040 0.000 2.764 116 D HA 0.052 4.692 4.640 -0.000 0.000 0.227 116 D C 0.067 176.433 176.300 0.111 0.000 1.347 116 D CA -0.167 53.872 54.000 0.066 0.000 0.953 116 D CB 1.286 42.117 40.800 0.052 0.000 1.476 116 D HN 0.198 nan 8.370 nan 0.000 0.585 117 E N 1.716 122.014 120.200 0.163 0.000 2.110 117 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 117 E C 1.815 178.559 176.600 0.240 0.000 0.988 117 E CA 1.286 57.876 56.400 0.316 0.000 0.804 117 E CB 0.230 30.162 29.700 0.387 0.000 0.745 117 E HN 0.532 nan 8.360 nan 0.000 0.458 118 A N 1.089 123.966 122.820 0.096 0.000 1.930 118 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 118 A C 2.020 179.645 177.584 0.068 0.000 1.175 118 A CA 1.260 53.309 52.037 0.020 0.000 0.627 118 A CB -0.307 18.693 19.000 0.001 0.000 0.815 118 A HN 0.166 nan 8.150 nan 0.000 0.443 119 Q N -0.663 119.197 119.800 0.099 0.000 2.172 119 Q HA 0.011 4.351 4.340 -0.000 0.000 0.200 119 Q C 1.931 178.042 176.000 0.185 0.000 0.964 119 Q CA 1.190 57.066 55.803 0.122 0.000 0.855 119 Q CB -0.210 28.581 28.738 0.089 0.000 0.918 119 Q HN 0.733 nan 8.270 nan 0.000 0.444 120 I N 0.466 121.151 120.570 0.193 0.000 2.353 120 I HA -0.219 3.951 4.170 -0.000 0.000 0.248 120 I C 2.368 178.715 176.117 0.383 0.000 1.119 120 I CA 0.779 62.216 61.300 0.229 0.000 1.417 120 I CB -0.311 37.769 38.000 0.133 0.000 1.078 120 I HN 0.141 nan 8.210 nan 0.000 0.421 121 A N 0.865 123.913 122.820 0.381 0.000 1.902 121 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 121 A C 2.552 180.285 177.584 0.248 0.000 1.181 121 A CA 1.811 53.987 52.037 0.231 0.000 0.623 121 A CB -0.806 17.949 19.000 -0.409 0.000 0.818 121 A HN 0.413 nan 8.150 nan 0.000 0.443 122 A N -1.739 121.198 122.820 0.195 0.000 1.902 122 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 122 A C 2.012 179.762 177.584 0.276 0.000 1.181 122 A CA 1.515 53.674 52.037 0.203 0.000 0.623 122 A CB -0.865 18.225 19.000 0.149 0.000 0.818 122 A HN 0.828 nan 8.150 nan 0.000 0.443 123 W N 0.198 121.588 121.300 0.149 0.000 2.381 123 W HA -0.087 4.573 4.660 -0.000 0.000 0.301 123 W C 1.929 178.566 176.519 0.197 0.000 1.205 123 W CA 1.615 59.043 57.345 0.139 0.000 1.285 123 W CB -0.150 29.369 29.460 0.099 0.000 1.133 123 W HN 0.307 nan 8.180 nan 0.000 0.521 124 L N 0.817 122.415 121.223 0.624 0.000 2.083 124 L HA -0.102 4.238 4.340 -0.000 0.000 0.209 124 L C 2.400 179.639 176.870 0.614 0.000 1.083 124 L CA 1.955 57.159 54.840 0.606 0.000 0.752 124 L CB -0.810 41.657 42.059 0.679 0.000 0.899 124 L HN 0.036 nan 8.230 nan 0.000 0.433 125 A N -0.965 122.174 122.820 0.530 0.000 2.024 125 A HA -0.131 4.189 4.320 -0.000 0.000 0.220 125 A C 2.062 179.861 177.584 0.359 0.000 1.164 125 A CA 2.059 54.348 52.037 0.420 0.000 0.643 125 A CB -0.529 18.674 19.000 0.338 0.000 0.806 125 A HN 0.375 nan 8.150 nan 0.000 0.451 126 V N -0.666 119.377 119.914 0.216 0.000 2.690 126 V HA -0.064 4.056 4.120 -0.000 0.000 0.240 126 V C 1.664 177.729 176.094 -0.048 0.000 1.078 126 V CA 1.622 63.974 62.300 0.086 0.000 1.102 126 V CB -0.643 31.146 31.823 -0.056 0.000 0.800 126 V HN 0.599 nan 8.190 nan 0.000 0.479 127 N N 0.018 118.473 118.700 -0.408 0.000 2.422 127 N HA 0.401 5.140 4.740 -0.000 0.000 0.181 127 N C 0.670 175.825 175.510 -0.592 0.000 1.080 127 N CA 0.729 53.340 53.050 -0.731 0.000 0.893 127 N CB 0.697 38.131 38.487 -1.754 0.000 0.973 127 N HN 0.550 nan 8.380 nan 0.000 0.456 128 G N 0.398 108.916 108.800 -0.470 0.000 2.498 128 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.651 128 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.651 128 G C -2.938 171.809 174.900 -0.254 0.000 1.284 128 G CA -1.311 43.266 45.100 -0.871 0.000 0.950 128 G HN -0.155 nan 8.290 nan 0.000 0.511 129 P HA 0.349 nan 4.420 nan 0.000 0.265 129 P C -0.064 177.330 177.300 0.156 0.000 1.187 129 P CA -0.106 63.027 63.100 0.055 0.000 0.766 129 P CB 0.831 32.553 31.700 0.037 0.000 0.820 130 V N 2.484 122.492 119.914 0.157 0.000 2.604 130 V HA 0.602 4.722 4.120 -0.000 0.000 0.305 130 V C 0.175 176.291 176.094 0.037 0.000 1.043 130 V CA -0.961 61.390 62.300 0.086 0.000 0.888 130 V CB 1.790 33.634 31.823 0.034 0.000 0.995 130 V HN 0.584 nan 8.190 nan 0.000 0.429 131 A N 4.383 127.233 122.820 0.050 0.000 2.362 131 A HA 0.751 5.071 4.320 -0.000 0.000 0.276 131 A C -0.265 177.306 177.584 -0.022 0.000 1.153 131 A CA -0.266 51.799 52.037 0.046 0.000 0.813 131 A CB 0.501 19.600 19.000 0.164 0.000 1.081 131 A HN 1.430 nan 8.150 nan 0.000 0.507 132 V N -0.577 119.292 119.914 -0.076 0.000 3.007 132 V HA 0.942 5.062 4.120 -0.000 0.000 0.311 132 V C 0.003 176.015 176.094 -0.136 0.000 1.120 132 V CA -0.532 61.701 62.300 -0.111 0.000 0.980 132 V CB 1.306 33.033 31.823 -0.160 0.000 1.033 132 V HN 1.557 nan 8.190 nan 0.000 0.429 133 A N 2.563 125.309 122.820 -0.124 0.000 2.312 133 A HA 1.006 5.325 4.320 -0.000 0.000 0.326 133 A C -0.161 177.339 177.584 -0.141 0.000 1.172 133 A CA -0.072 51.882 52.037 -0.139 0.000 0.821 133 A CB 1.463 20.404 19.000 -0.099 0.000 1.166 133 A HN 2.378 nan 8.150 nan 0.000 0.493 134 V N -1.117 118.686 119.914 -0.184 0.000 3.182 134 V HA 0.669 4.788 4.120 -0.000 0.000 0.308 134 V C -1.136 174.826 176.094 -0.220 0.000 1.240 134 V CA -0.930 61.258 62.300 -0.187 0.000 1.063 134 V CB 1.982 33.661 31.823 -0.239 0.000 1.076 134 V HN 0.757 nan 8.190 nan 0.000 0.446 135 D N 1.408 121.690 120.400 -0.197 0.000 2.396 135 D HA 0.710 5.350 4.640 -0.000 0.000 0.225 135 D C 0.085 176.153 176.300 -0.387 0.000 1.121 135 D CA 0.437 54.326 54.000 -0.184 0.000 0.853 135 D CB 1.171 41.930 40.800 -0.068 0.000 1.043 135 D HN 1.116 nan 8.370 nan 0.000 0.500 140 S N 0.753 116.611 115.700 0.262 0.000 2.528 140 S HA 0.177 4.647 4.470 -0.000 0.000 0.219 140 S C 0.720 175.655 174.600 0.559 0.000 0.985 140 S CA 0.187 58.605 58.200 0.363 0.000 0.914 140 S CB -0.473 62.942 63.200 0.359 0.000 0.776 140 S HN 0.626 nan 8.310 nan 0.000 0.526 141 W N 1.746 123.212 121.300 0.277 0.000 2.525 141 W HA 0.187 4.847 4.660 -0.000 0.000 0.259 141 W C 1.829 178.762 176.519 0.689 0.000 1.253 141 W CA -0.136 57.499 57.345 0.484 0.000 1.262 141 W CB -0.792 28.926 29.460 0.429 0.000 1.122 141 W HN 0.258 nan 8.180 nan 0.000 0.607 142 M N -0.251 119.733 119.600 0.641 0.000 2.213 142 M HA -0.100 4.380 4.480 -0.000 0.000 0.263 142 M C 1.811 178.363 176.300 0.420 0.000 1.062 142 M CA 2.074 57.653 55.300 0.465 0.000 1.105 142 M CB -2.145 30.574 32.600 0.198 0.000 1.385 142 M HN 0.124 nan 8.290 nan 0.000 0.417 143 T N -3.817 110.940 114.554 0.339 0.000 3.107 143 T HA 0.010 4.360 4.350 -0.000 0.000 0.249 143 T C 0.431 175.224 174.700 0.156 0.000 1.096 143 T CA -0.434 61.789 62.100 0.205 0.000 1.012 143 T CB -0.716 68.238 68.868 0.144 0.000 0.977 143 T HN 0.238 nan 8.240 nan 0.000 0.527 144 Y N 3.123 123.476 120.300 0.089 0.000 2.526 144 Y HA 0.293 4.842 4.550 -0.000 0.000 0.330 144 Y C 1.396 177.089 175.900 -0.346 0.000 1.156 144 Y CA 0.673 58.686 58.100 -0.145 0.000 1.419 144 Y CB 0.967 39.290 38.460 -0.229 0.000 1.250 144 Y HN 0.255 nan 8.280 nan 0.000 0.540 145 T N 1.239 115.212 114.554 -0.968 0.000 2.969 145 T HA 0.595 4.945 4.350 -0.000 0.000 0.258 145 T C 0.420 174.554 174.700 -0.943 0.000 0.962 145 T CA 0.186 61.815 62.100 -0.786 0.000 0.903 145 T CB 0.207 68.835 68.868 -0.400 0.000 1.177 145 T HN 1.099 nan 8.240 nan 0.000 0.511 146 G N -0.839 107.132 108.800 -1.382 0.000 2.336 146 G HA2 0.544 4.504 3.960 -0.000 0.000 0.300 146 G HA3 0.544 4.504 3.960 -0.000 0.000 0.300 146 G C -0.075 174.537 174.900 -0.480 0.000 1.375 146 G CA 0.026 44.630 45.100 -0.827 0.000 0.885 146 G HN 1.463 nan 8.290 nan 0.000 0.599 147 G N -2.230 106.446 108.800 -0.206 0.000 2.828 147 G HA2 0.247 4.207 3.960 -0.000 0.000 0.463 147 G HA3 0.247 4.207 3.960 -0.000 0.000 0.463 147 G C -0.157 174.739 174.900 -0.007 0.000 1.394 147 G CA 0.010 45.048 45.100 -0.104 0.000 0.862 147 G HN 1.796 nan 8.290 nan 0.000 0.540 148 V N 1.919 121.804 119.914 -0.048 0.000 2.455 148 V HA 0.464 4.584 4.120 -0.000 0.000 0.273 148 V C 1.257 177.382 176.094 0.052 0.000 1.045 148 V CA 0.527 62.809 62.300 -0.030 0.000 0.976 148 V CB 1.052 32.856 31.823 -0.032 0.000 0.993 148 V HN 0.845 nan 8.190 nan 0.000 0.475 152 S N 0.246 116.005 115.700 0.099 0.000 2.736 152 S HA 0.690 5.160 4.470 -0.000 0.000 0.285 152 S C -1.120 173.559 174.600 0.131 0.000 1.163 152 S CA -0.496 57.766 58.200 0.103 0.000 1.025 152 S CB 1.276 64.527 63.200 0.085 0.000 1.030 152 S HN 0.701 nan 8.310 nan 0.000 0.486 153 c N 5.215 123.903 118.600 0.146 0.000 2.547 153 c HA 0.688 5.258 4.570 -0.000 0.000 0.313 153 c C -0.314 173.869 174.090 0.155 0.000 1.191 153 c CA -0.373 56.070 56.329 0.190 0.000 1.474 153 c CB 0.755 43.413 42.510 0.246 0.000 2.081 153 c HN 0.733 nan 8.230 nan 0.000 0.476 154 V N 6.274 126.281 119.914 0.154 0.000 2.425 154 V HA 0.201 4.321 4.120 -0.000 0.000 0.276 154 V C 0.473 176.621 176.094 0.090 0.000 1.017 154 V CA 0.823 63.187 62.300 0.107 0.000 1.062 154 V CB 0.712 32.592 31.823 0.096 0.000 0.997 154 V HN 0.946 nan 8.190 nan 0.000 0.476 155 S N 4.690 120.434 115.700 0.073 0.000 2.601 155 S HA 0.308 4.778 4.470 -0.000 0.000 0.312 155 S C -0.283 174.338 174.600 0.035 0.000 1.107 155 S CA -0.596 57.638 58.200 0.056 0.000 1.129 155 S CB 1.162 64.404 63.200 0.069 0.000 0.982 155 S HN 0.782 nan 8.310 nan 0.000 0.469 156 Q N 3.498 123.292 119.800 -0.011 0.000 2.271 156 Q HA 0.224 4.564 4.340 -0.000 0.000 0.273 156 Q C -0.675 175.302 176.000 -0.039 0.000 1.051 156 Q CA 0.091 55.881 55.803 -0.022 0.000 0.901 156 Q CB 0.128 28.854 28.738 -0.020 0.000 1.174 156 Q HN 0.626 nan 8.270 nan 0.000 0.385 157 L N 4.460 125.657 121.223 -0.043 0.000 2.513 157 L HA 0.116 4.456 4.340 -0.000 0.000 0.272 157 L C 0.305 177.144 176.870 -0.052 0.000 1.187 157 L CA 0.363 55.168 54.840 -0.059 0.000 0.895 157 L CB 0.275 42.300 42.059 -0.056 0.000 1.147 157 L HN 0.884 nan 8.230 nan 0.000 0.483 158 D N -0.365 120.002 120.400 -0.054 0.000 2.530 158 D HA 0.081 4.721 4.640 -0.000 0.000 0.290 158 D C -0.157 176.169 176.300 0.043 0.000 1.398 158 D CA -0.244 53.743 54.000 -0.022 0.000 0.848 158 D CB 0.084 40.864 40.800 -0.035 0.000 1.279 158 D HN 0.477 nan 8.370 nan 0.000 0.483 159 H N -0.282 118.700 119.070 -0.147 0.000 2.974 159 H HA 0.654 5.209 4.556 -0.000 0.000 0.366 159 H C -0.972 174.256 175.328 -0.167 0.000 1.155 159 H CA -0.380 55.570 56.048 -0.163 0.000 1.186 159 H CB 2.161 31.740 29.762 -0.305 0.000 1.799 159 H HN 0.062 nan 8.280 nan 0.000 0.541 160 G N 2.721 111.216 108.800 -0.509 0.000 2.417 160 G HA2 0.578 4.538 3.960 -0.000 0.000 0.320 160 G HA3 0.578 4.538 3.960 -0.000 0.000 0.320 160 G C -0.808 173.706 174.900 -0.643 0.000 1.204 160 G CA -0.041 44.804 45.100 -0.425 0.000 0.923 160 G HN 0.726 nan 8.290 nan 0.000 0.466 161 V N 0.444 120.100 119.914 -0.430 0.000 3.105 161 V HA 0.731 4.851 4.120 -0.000 0.000 0.311 161 V C -0.808 175.201 176.094 -0.143 0.000 1.287 161 V CA -1.337 60.773 62.300 -0.316 0.000 1.066 161 V CB 1.883 33.563 31.823 -0.238 0.000 1.105 161 V HN 0.636 nan 8.190 nan 0.000 0.462 162 L N 1.473 122.651 121.223 -0.075 0.000 2.376 162 L HA 0.559 4.899 4.340 -0.000 0.000 0.275 162 L C -1.170 175.736 176.870 0.061 0.000 0.987 162 L CA -0.662 54.178 54.840 -0.001 0.000 0.828 162 L CB 1.714 43.785 42.059 0.021 0.000 1.249 162 L HN 0.682 nan 8.230 nan 0.000 0.409 163 L N 5.549 126.808 121.223 0.060 0.000 2.315 163 L HA 0.174 4.514 4.340 -0.000 0.000 0.283 163 L C 1.022 178.047 176.870 0.258 0.000 1.089 163 L CA -0.264 54.648 54.840 0.120 0.000 0.833 163 L CB 1.456 43.501 42.059 -0.024 0.000 1.170 163 L HN 0.588 nan 8.230 nan 0.000 0.442 164 V N -0.192 119.933 119.914 0.352 0.000 3.578 164 V HA 0.639 4.759 4.120 -0.000 0.000 0.290 164 V C 0.610 177.005 176.094 0.502 0.000 1.376 164 V CA 0.489 63.044 62.300 0.425 0.000 1.083 164 V CB 0.070 32.135 31.823 0.403 0.000 0.911 164 V HN 0.833 nan 8.190 nan 0.000 0.433 165 G N -0.065 109.030 108.800 0.492 0.000 2.321 165 G HA2 0.534 4.494 3.960 -0.000 0.000 0.296 165 G HA3 0.534 4.494 3.960 -0.000 0.000 0.296 165 G C -1.716 173.496 174.900 0.519 0.000 1.287 165 G CA -0.107 45.226 45.100 0.388 0.000 0.846 165 G HN 1.184 nan 8.290 nan 0.000 0.508 166 Y N -3.385 117.016 120.300 0.168 0.000 2.604 166 Y HA 0.677 5.227 4.550 -0.000 0.000 0.331 166 Y C 1.133 176.872 175.900 -0.269 0.000 1.158 166 Y CA -0.169 57.901 58.100 -0.050 0.000 1.056 166 Y CB 0.944 39.255 38.460 -0.248 0.000 1.330 166 Y HN 1.959 nan 8.280 nan 0.000 0.457 167 A N 1.204 124.053 122.820 0.049 0.000 1.933 167 A HA -0.253 4.067 4.320 -0.000 0.000 0.252 167 A C 0.549 178.157 177.584 0.040 0.000 2.192 167 A CA 2.702 54.761 52.037 0.037 0.000 0.766 167 A CB -1.453 17.571 19.000 0.040 0.000 0.834 167 A HN 0.990 nan 8.150 nan 0.000 0.553 168 V N 1.785 121.744 119.914 0.076 0.000 2.376 168 V HA 0.363 4.482 4.120 -0.000 0.000 0.287 168 V C -2.369 173.786 176.094 0.101 0.000 1.015 168 V CA -1.639 60.708 62.300 0.079 0.000 0.834 168 V CB 1.645 33.527 31.823 0.098 0.000 1.001 168 V HN 0.353 nan 8.190 nan 0.000 0.428 169 P HA 0.162 nan 4.420 nan 0.000 0.266 169 P C -1.423 175.841 177.300 -0.060 0.000 1.195 169 P CA 0.337 63.357 63.100 -0.133 0.000 0.768 169 P CB 0.461 32.061 31.700 -0.168 0.000 0.838 170 Y N -1.075 119.178 120.300 -0.078 0.000 2.644 170 Y HA 0.703 5.253 4.550 -0.000 0.000 0.338 170 Y C -1.374 174.524 175.900 -0.003 0.000 1.119 170 Y CA -1.677 56.403 58.100 -0.034 0.000 1.060 170 Y CB 0.713 39.202 38.460 0.049 0.000 1.294 170 Y HN 0.294 nan 8.280 nan 0.000 0.472 171 W N 1.759 123.289 121.300 0.383 0.000 2.551 171 W HA 0.749 5.409 4.660 -0.000 0.000 0.330 171 W C -0.976 175.759 176.519 0.360 0.000 1.063 171 W CA -0.803 56.737 57.345 0.325 0.000 1.222 171 W CB 1.774 31.373 29.460 0.233 0.000 1.349 171 W HN 0.336 nan 8.180 nan 0.000 0.536 172 I N 4.474 125.418 120.570 0.623 0.000 2.321 172 I HA 0.359 4.529 4.170 -0.000 0.000 0.291 172 I C -0.360 176.003 176.117 0.410 0.000 0.998 172 I CA -0.598 60.965 61.300 0.439 0.000 1.227 172 I CB 0.552 38.761 38.000 0.348 0.000 1.368 172 I HN 0.166 nan 8.210 nan 0.000 0.466 173 I N 6.368 127.147 120.570 0.350 0.000 2.436 173 I HA 0.308 4.478 4.170 -0.000 0.000 0.289 173 I C -0.100 176.120 176.117 0.173 0.000 1.010 173 I CA -0.796 60.654 61.300 0.251 0.000 1.098 173 I CB 2.006 40.106 38.000 0.168 0.000 1.266 173 I HN 0.516 nan 8.210 nan 0.000 0.434 174 K N 5.358 125.765 120.400 0.012 0.000 2.276 174 K HA 0.250 4.570 4.320 -0.000 0.000 0.285 174 K C -0.530 175.883 176.600 -0.311 0.000 1.062 174 K CA -0.336 55.673 56.287 -0.462 0.000 0.918 174 K CB 0.731 33.052 32.500 -0.298 0.000 1.055 174 K HN 0.496 nan 8.250 nan 0.000 0.477 175 N N 0.775 119.249 118.700 -0.377 0.000 2.502 175 N HA 0.208 4.948 4.740 -0.000 0.000 0.280 175 N C -0.694 174.549 175.510 -0.444 0.000 1.223 175 N CA -0.524 52.265 53.050 -0.435 0.000 0.966 175 N CB 1.492 39.588 38.487 -0.652 0.000 1.203 175 N HN 0.533 nan 8.380 nan 0.000 0.565 176 S N -0.343 115.010 115.700 -0.578 0.000 2.592 176 S HA 0.296 4.766 4.470 -0.000 0.000 0.243 176 S C -0.763 173.690 174.600 -0.243 0.000 1.160 176 S CA -0.679 57.237 58.200 -0.472 0.000 1.145 176 S CB -0.494 62.288 63.200 -0.696 0.000 0.909 176 S HN 0.507 nan 8.310 nan 0.000 0.487 177 W N 3.437 124.546 121.300 -0.319 0.000 2.159 177 W HA 0.403 5.063 4.660 -0.000 0.000 0.375 177 W C 0.740 177.208 176.519 -0.085 0.000 0.794 177 W CA -0.378 56.807 57.345 -0.266 0.000 2.716 177 W CB -1.301 27.903 29.460 -0.426 0.000 1.583 177 W HN 0.689 nan 8.180 nan 0.000 0.702 178 T N -3.456 111.159 114.554 0.101 0.000 0.541 178 T HA -0.276 4.074 4.350 -0.000 0.000 0.774 178 T C 0.950 175.751 174.700 0.167 0.000 0.992 178 T CA 1.060 63.225 62.100 0.107 0.000 4.077 178 T CB -0.772 68.163 68.868 0.111 0.000 2.303 178 T HN 0.320 nan 8.240 nan 0.000 0.398 179 T N -1.439 113.199 114.554 0.140 0.000 3.160 179 T HA 0.109 4.459 4.350 -0.000 0.000 0.257 179 T C 1.701 176.501 174.700 0.168 0.000 1.147 179 T CA 1.225 63.419 62.100 0.158 0.000 1.064 179 T CB -0.211 68.731 68.868 0.123 0.000 0.949 179 T HN 0.767 nan 8.240 nan 0.000 0.526 180 Q N -0.591 119.316 119.800 0.178 0.000 2.311 180 Q HA 0.107 4.446 4.340 -0.000 0.000 0.203 180 Q C 0.321 176.448 176.000 0.212 0.000 0.954 180 Q CA 0.215 56.112 55.803 0.157 0.000 0.885 180 Q CB 0.101 28.919 28.738 0.134 0.000 0.963 180 Q HN 0.761 nan 8.270 nan 0.000 0.471 181 W N 1.057 122.427 121.300 0.116 0.000 2.316 181 W HA 0.385 5.045 4.660 -0.000 0.000 0.321 181 W C 0.882 177.495 176.519 0.156 0.000 1.203 181 W CA 0.953 58.398 57.345 0.167 0.000 1.214 181 W CB 0.469 30.105 29.460 0.295 0.000 1.169 181 W HN 0.330 nan 8.180 nan 0.000 0.561 182 G N 3.705 112.051 108.800 -0.757 0.000 2.574 182 G HA2 -0.345 3.614 3.960 -0.000 0.000 0.282 182 G HA3 -0.345 3.614 3.960 -0.000 0.000 0.282 182 G C -0.306 174.453 174.900 -0.235 0.000 1.257 182 G CA 0.303 44.983 45.100 -0.700 0.000 0.956 182 G HN 0.713 nan 8.290 nan 0.000 0.560 183 E N 2.029 122.197 120.200 -0.053 0.000 1.892 183 E HA 0.401 4.751 4.350 -0.000 0.000 0.271 183 E C 0.125 176.807 176.600 0.137 0.000 1.146 183 E CA 0.379 56.786 56.400 0.012 0.000 1.096 183 E CB -0.253 29.461 29.700 0.024 0.000 1.155 183 E HN 0.542 nan 8.360 nan 0.000 0.458 184 E N 0.561 120.832 120.200 0.118 0.000 2.416 184 E HA -0.287 4.063 4.350 -0.000 0.000 0.249 184 E C 0.777 177.543 176.600 0.277 0.000 1.124 184 E CA 0.231 56.737 56.400 0.177 0.000 0.732 184 E CB -1.435 28.357 29.700 0.154 0.000 1.286 184 E HN 0.925 nan 8.360 nan 0.000 0.394 185 G N -1.704 107.268 108.800 0.288 0.000 2.213 185 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.236 185 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.236 185 G C -0.066 174.930 174.900 0.160 0.000 0.991 185 G CA 0.318 45.575 45.100 0.261 0.000 0.629 185 G HN 0.313 nan 8.290 nan 0.000 0.517 186 Y N -0.327 120.105 120.300 0.221 0.000 2.568 186 Y HA 0.810 5.360 4.550 -0.000 0.000 0.327 186 Y C 0.525 176.489 175.900 0.107 0.000 1.163 186 Y CA -0.692 57.508 58.100 0.165 0.000 1.219 186 Y CB 1.714 40.229 38.460 0.091 0.000 1.308 186 Y HN 0.271 nan 8.280 nan 0.000 0.503 187 I N 0.891 121.542 120.570 0.135 0.000 2.722 187 I HA 0.533 4.703 4.170 -0.000 0.000 0.295 187 I C -1.537 174.487 176.117 -0.156 0.000 1.161 187 I CA -0.892 60.242 61.300 -0.275 0.000 1.032 187 I CB 1.778 39.271 38.000 -0.845 0.000 1.244 187 I HN 0.636 nan 8.210 nan 0.000 0.421 188 R N 7.304 127.691 120.500 -0.188 0.000 2.437 188 R HA 0.665 5.004 4.340 -0.000 0.000 0.310 188 R C -0.933 175.329 176.300 -0.064 0.000 0.955 188 R CA -0.528 55.527 56.100 -0.075 0.000 0.851 188 R CB 1.878 32.009 30.300 -0.282 0.000 1.161 188 R HN 0.593 nan 8.270 nan 0.000 0.446 189 I N -0.891 119.748 120.570 0.116 0.000 2.740 189 I HA 0.745 4.915 4.170 -0.000 0.000 0.303 189 I C -0.081 176.198 176.117 0.270 0.000 1.044 189 I CA -1.352 60.040 61.300 0.154 0.000 1.064 189 I CB 2.129 40.246 38.000 0.194 0.000 1.249 189 I HN 0.568 nan 8.210 nan 0.000 0.433 190 A N 4.030 126.975 122.820 0.209 0.000 2.498 190 A HA 0.210 4.530 4.320 -0.000 0.000 0.239 190 A C -0.004 177.691 177.584 0.185 0.000 1.068 190 A CA -0.039 52.107 52.037 0.181 0.000 0.766 190 A CB 0.198 19.276 19.000 0.130 0.000 1.003 190 A HN 0.834 nan 8.150 nan 0.000 0.497 191 K N 1.412 121.830 120.400 0.029 0.000 2.182 191 K HA 0.538 4.858 4.320 -0.000 0.000 0.262 191 K C 0.802 177.358 176.600 -0.072 0.000 0.957 191 K CA 0.270 56.464 56.287 -0.153 0.000 0.842 191 K CB 0.779 32.868 32.500 -0.685 0.000 1.099 191 K HN 1.419 nan 8.250 nan 0.000 0.438 192 G N 1.858 110.673 108.800 0.024 0.000 2.316 192 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.203 192 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.203 192 G C -0.178 174.763 174.900 0.067 0.000 0.999 192 G CA 0.167 45.281 45.100 0.024 0.000 0.649 192 G HN 0.829 nan 8.290 nan 0.000 0.489 199 Q N 0.369 120.281 119.800 0.186 0.000 2.300 199 Q HA 0.135 4.475 4.340 -0.000 0.000 0.280 199 Q C 0.807 176.923 176.000 0.193 0.000 1.033 199 Q CA 0.563 56.479 55.803 0.189 0.000 0.903 199 Q CB 0.265 29.137 28.738 0.222 0.000 1.195 199 Q HN 0.601 nan 8.270 nan 0.000 0.386 200 c N 1.152 119.856 118.600 0.173 0.000 4.326 200 c HA -0.223 4.347 4.570 -0.000 0.000 0.284 200 c C 1.016 175.144 174.090 0.065 0.000 1.419 200 c CA 0.310 56.726 56.329 0.144 0.000 1.920 200 c CB -2.857 39.807 42.510 0.257 0.000 1.306 200 c HN 1.010 nan 8.230 nan 0.000 0.786 201 L N -2.839 118.423 121.223 0.065 0.000 3.865 201 L HA -0.254 4.086 4.340 -0.000 0.000 0.408 201 L C 1.424 178.299 176.870 0.007 0.000 1.209 201 L CA 0.604 55.463 54.840 0.032 0.000 0.940 201 L CB -1.714 40.348 42.059 0.006 0.000 1.971 201 L HN 0.533 nan 8.230 nan 0.000 0.899 202 V N 0.996 120.924 119.914 0.023 0.000 2.688 202 V HA -0.248 3.872 4.120 -0.000 0.000 0.256 202 V C 2.368 178.408 176.094 -0.089 0.000 1.084 202 V CA 2.634 64.904 62.300 -0.051 0.000 1.103 202 V CB -0.214 31.557 31.823 -0.087 0.000 0.688 202 V HN 0.752 nan 8.190 nan 0.000 0.480 203 K N -1.435 118.953 120.400 -0.020 0.000 2.379 203 K HA 0.042 4.362 4.320 -0.000 0.000 0.194 203 K C 1.550 178.135 176.600 -0.025 0.000 1.031 203 K CA 0.483 56.760 56.287 -0.017 0.000 1.037 203 K CB -0.076 32.452 32.500 0.046 0.000 0.824 203 K HN 0.336 nan 8.250 nan 0.000 0.516 204 E N 1.613 121.798 120.200 -0.025 0.000 2.110 204 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 204 E C 0.117 176.695 176.600 -0.036 0.000 0.988 204 E CA 1.260 57.646 56.400 -0.024 0.000 0.804 204 E CB 0.112 29.800 29.700 -0.021 0.000 0.745 204 E HN 0.460 nan 8.360 nan 0.000 0.458 205 E N -0.237 119.933 120.200 -0.051 0.000 3.386 205 E HA 0.389 4.738 4.350 -0.000 0.000 0.236 205 E C -1.522 175.043 176.600 -0.059 0.000 1.227 205 E CA -0.207 56.164 56.400 -0.048 0.000 0.970 205 E CB 0.670 30.341 29.700 -0.047 0.000 1.343 205 E HN 0.098 nan 8.360 nan 0.000 0.397 206 A N 1.614 124.390 122.820 -0.074 0.000 2.306 206 A HA 0.847 5.167 4.320 -0.000 0.000 0.314 206 A C -0.294 177.233 177.584 -0.095 0.000 1.164 206 A CA -0.083 51.894 52.037 -0.099 0.000 0.822 206 A CB 0.987 19.902 19.000 -0.142 0.000 1.130 206 A HN 0.568 nan 8.150 nan 0.000 0.496 207 S N 0.170 115.826 115.700 -0.074 0.000 2.611 207 S HA 0.793 5.263 4.470 -0.000 0.000 0.268 207 S C -0.733 173.827 174.600 -0.067 0.000 1.156 207 S CA -0.135 58.033 58.200 -0.053 0.000 0.817 207 S CB 1.204 64.508 63.200 0.175 0.000 1.122 207 S HN 1.867 nan 8.310 nan 0.000 0.466 208 S N -0.204 115.385 115.700 -0.185 0.000 2.537 208 S HA 0.768 5.238 4.470 -0.000 0.000 0.270 208 S C -0.350 173.977 174.600 -0.456 0.000 1.142 208 S CA -0.166 57.887 58.200 -0.246 0.000 0.870 208 S CB 1.240 64.356 63.200 -0.139 0.000 1.112 208 S HN 1.786 nan 8.310 nan 0.000 0.466 209 A N 2.235 124.652 122.820 -0.672 0.000 2.313 209 A HA 0.697 5.016 4.320 -0.000 0.000 0.261 209 A C -0.535 176.950 177.584 -0.165 0.000 1.090 209 A CA -0.346 51.326 52.037 -0.609 0.000 0.807 209 A CB 0.334 19.019 19.000 -0.525 0.000 1.055 209 A HN 0.939 nan 8.150 nan 0.000 0.492 210 V N 1.587 121.452 119.914 -0.082 0.000 2.444 210 V HA 0.417 4.537 4.120 -0.000 0.000 0.294 210 V C -0.335 175.785 176.094 0.044 0.000 1.022 210 V CA -0.452 61.857 62.300 0.014 0.000 0.850 210 V CB 1.378 33.212 31.823 0.019 0.000 0.992 210 V HN 0.644 nan 8.190 nan 0.000 0.426 211 V N 4.032 123.994 119.914 0.080 0.000 2.547 211 V HA 0.895 5.015 4.120 -0.000 0.000 0.299 211 V C 0.856 177.015 176.094 0.108 0.000 1.040 211 V CA 0.404 62.786 62.300 0.136 0.000 0.913 211 V CB 1.192 33.147 31.823 0.218 0.000 0.992 211 V HN 1.286 nan 8.190 nan 0.000 0.449 212 G N 0.000 108.878 108.800 0.129 0.000 5.446 212 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 212 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 212 G CA 0.000 45.158 45.100 0.096 0.000 0.502 212 G HN 0.000 nan 8.290 nan 0.000 0.925