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 3mqg_1_A DATA FIRST_RESID 1 DATA SEQUENCE MATIHPTAIV DEGARIGAHS RIWHWVHICG GAEIGEGCSL GQNVFVGNRV DATA SEQUENCE RIGNRVKIQN NVSVYDNVFL EDDVFCGPSM VFTNVYNPRA AIERKSEYRD DATA SEQUENCE TIVRQGATLG ANCTVVCGAT IGRYAFVGAG AVVNKDVPDF ALVVGVPARQ DATA SEQUENCE IGWMSRHGEQ LDLPLRGNAE ATCPHTGERY ILTDGVCRLA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.214 176.300 -0.143 0.000 1.140 1 M CA 0.000 55.215 55.300 -0.142 0.000 0.988 1 M CB 0.000 32.498 32.600 -0.170 0.000 1.302 2 A N 2.491 125.230 122.820 -0.135 0.000 2.565 2 A HA 0.455 4.785 4.320 0.018 0.000 0.237 2 A C 0.708 178.214 177.584 -0.130 0.000 1.053 2 A CA 1.081 53.046 52.037 -0.121 0.000 0.755 2 A CB -0.149 18.786 19.000 -0.109 0.000 0.980 2 A HN 0.606 nan 8.150 nan 0.000 0.506 3 T N 0.636 115.099 114.554 -0.151 0.000 2.806 3 T HA 0.637 4.997 4.350 0.018 0.000 0.290 3 T C -0.264 174.284 174.700 -0.254 0.000 0.966 3 T CA -0.338 61.645 62.100 -0.196 0.000 1.060 3 T CB 0.405 69.145 68.868 -0.213 0.000 0.927 3 T HN 0.386 nan 8.240 nan 0.000 0.485 4 I N 3.264 123.695 120.570 -0.232 0.000 2.410 4 I HA 0.228 4.408 4.170 0.018 0.000 0.286 4 I C 0.671 176.639 176.117 -0.249 0.000 1.009 4 I CA -1.049 60.120 61.300 -0.219 0.000 1.111 4 I CB 1.236 39.148 38.000 -0.147 0.000 1.262 4 I HN 0.725 nan 8.210 nan 0.000 0.443 5 H N 7.982 126.835 119.070 -0.362 0.000 3.115 5 H HA -0.011 4.553 4.556 0.014 0.000 0.324 5 H C -1.686 173.484 175.328 -0.265 0.000 1.007 5 H CA -0.299 55.523 56.048 -0.376 0.000 1.385 5 H CB 1.327 30.779 29.762 -0.516 0.000 1.351 5 H HN 0.367 nan 8.280 nan 0.000 0.592 6 P HA -0.132 nan 4.420 nan 0.000 0.221 6 P C 1.300 178.520 177.300 -0.132 0.000 1.145 6 P CA 1.880 64.781 63.100 -0.332 0.000 0.795 6 P CB 0.086 31.567 31.700 -0.364 0.000 0.775 7 T N -4.240 110.305 114.554 -0.015 0.000 3.088 7 T HA 0.305 4.665 4.350 0.018 0.000 0.259 7 T C 0.940 175.673 174.700 0.055 0.000 1.122 7 T CA -0.012 62.100 62.100 0.020 0.000 1.095 7 T CB -0.561 68.127 68.868 -0.299 0.000 0.930 7 T HN 0.012 nan 8.240 nan 0.000 0.508 8 A N 1.258 124.098 122.820 0.033 0.000 2.386 8 A HA 0.645 4.976 4.320 0.018 0.000 0.248 8 A C -0.007 177.623 177.584 0.077 0.000 1.082 8 A CA -0.566 51.514 52.037 0.071 0.000 0.789 8 A CB -0.020 18.999 19.000 0.031 0.000 1.025 8 A HN 0.587 nan 8.150 nan 0.000 0.490 9 I N 1.978 122.625 120.570 0.127 0.000 2.420 9 I HA 0.265 4.446 4.170 0.018 0.000 0.282 9 I C -0.959 175.263 176.117 0.175 0.000 1.019 9 I CA -0.445 60.933 61.300 0.130 0.000 1.130 9 I CB 1.772 39.835 38.000 0.106 0.000 1.262 9 I HN 0.236 nan 8.210 nan 0.000 0.454 10 V N 5.265 125.232 119.914 0.087 0.000 2.313 10 V HA 0.237 4.368 4.120 0.018 0.000 0.278 10 V C -0.209 175.915 176.094 0.051 0.000 1.017 10 V CA -0.729 61.599 62.300 0.047 0.000 0.823 10 V CB 1.215 33.032 31.823 -0.010 0.000 1.010 10 V HN 0.559 nan 8.190 nan 0.000 0.443 11 D N 3.270 123.714 120.400 0.075 0.000 2.414 11 D HA 0.049 4.700 4.640 0.018 0.000 0.242 11 D C 0.580 176.896 176.300 0.026 0.000 1.129 11 D CA 0.094 54.139 54.000 0.074 0.000 0.885 11 D CB 0.850 41.719 40.800 0.116 0.000 1.198 11 D HN 0.665 nan 8.370 nan 0.000 0.437 12 E N 0.463 120.676 120.200 0.023 0.000 2.708 12 E HA 0.029 4.390 4.350 0.018 0.000 0.260 12 E C 0.918 177.519 176.600 0.002 0.000 0.937 12 E CA 0.808 57.213 56.400 0.008 0.000 0.953 12 E CB 0.058 29.764 29.700 0.010 0.000 0.915 12 E HN 0.672 nan 8.360 nan 0.000 0.487 13 G N 2.568 111.363 108.800 -0.008 0.000 2.259 13 G HA2 -0.273 3.698 3.960 0.018 0.000 0.217 13 G HA3 -0.273 3.698 3.960 0.018 0.000 0.217 13 G C 0.289 175.175 174.900 -0.023 0.000 1.001 13 G CA 0.021 45.114 45.100 -0.012 0.000 0.627 13 G HN 0.953 nan 8.290 nan 0.000 0.501 14 A N 0.534 123.335 122.820 -0.031 0.000 2.445 14 A HA 0.685 5.016 4.320 0.018 0.000 0.242 14 A C 0.596 178.152 177.584 -0.047 0.000 1.075 14 A CA 0.566 52.574 52.037 -0.049 0.000 0.777 14 A CB 0.202 19.163 19.000 -0.065 0.000 1.013 14 A HN 0.545 nan 8.150 nan 0.000 0.493 15 R N 1.013 121.483 120.500 -0.050 0.000 2.393 15 R HA 0.611 4.962 4.340 0.018 0.000 0.315 15 R C -1.306 174.961 176.300 -0.055 0.000 0.952 15 R CA -0.149 55.923 56.100 -0.047 0.000 0.842 15 R CB 1.526 31.804 30.300 -0.038 0.000 1.163 15 R HN 0.689 nan 8.270 nan 0.000 0.450 16 I N 1.793 122.328 120.570 -0.059 0.000 2.499 16 I HA 0.338 4.518 4.170 0.018 0.000 0.288 16 I C 0.693 176.770 176.117 -0.065 0.000 1.048 16 I CA -0.832 60.430 61.300 -0.064 0.000 1.062 16 I CB 2.217 40.173 38.000 -0.073 0.000 1.238 16 I HN 0.661 nan 8.210 nan 0.000 0.426 17 G N 3.747 112.513 108.800 -0.057 0.000 2.606 17 G HA2 0.513 4.484 3.960 0.018 0.000 0.252 17 G HA3 0.513 4.484 3.960 0.018 0.000 0.252 17 G C 0.185 175.029 174.900 -0.093 0.000 1.206 17 G CA -0.369 44.694 45.100 -0.062 0.000 0.861 17 G HN 0.809 nan 8.290 nan 0.000 0.561 18 A N 0.049 122.783 122.820 -0.145 0.000 2.555 18 A HA 0.354 4.685 4.320 0.018 0.000 0.233 18 A C 1.076 178.513 177.584 -0.245 0.000 1.060 18 A CA 0.862 52.710 52.037 -0.315 0.000 0.759 18 A CB -0.257 18.461 19.000 -0.470 0.000 0.995 18 A HN 1.334 nan 8.150 nan 0.000 0.506 19 H N -0.460 118.591 119.070 -0.032 0.000 3.631 19 H HA -0.146 4.420 4.556 0.017 0.000 0.202 19 H C 0.581 175.889 175.328 -0.032 0.000 1.029 19 H CA 0.799 56.831 56.048 -0.027 0.000 1.208 19 H CB -2.118 27.639 29.762 -0.009 0.000 1.124 19 H HN 0.610 nan 8.280 nan 0.000 0.329 20 S N 0.620 116.330 115.700 0.018 0.000 2.593 20 S HA 0.496 4.976 4.470 0.018 0.000 0.269 20 S C 0.923 175.483 174.600 -0.066 0.000 1.334 20 S CA -0.448 57.745 58.200 -0.011 0.000 1.015 20 S CB 1.428 64.606 63.200 -0.036 0.000 0.912 20 S HN 0.238 nan 8.310 nan 0.000 0.541 21 R N 1.245 121.693 120.500 -0.086 0.000 2.513 21 R HA 0.484 4.834 4.340 0.018 0.000 0.301 21 R C -1.309 174.816 176.300 -0.291 0.000 0.968 21 R CA -0.604 55.348 56.100 -0.247 0.000 0.872 21 R CB 1.115 31.283 30.300 -0.220 0.000 1.177 21 R HN 0.373 nan 8.270 nan 0.000 0.444 22 I N 2.808 123.143 120.570 -0.391 0.000 2.382 22 I HA 0.292 4.473 4.170 0.018 0.000 0.286 22 I C -0.132 175.783 176.117 -0.336 0.000 1.002 22 I CA -1.077 60.079 61.300 -0.240 0.000 1.135 22 I CB 0.721 38.636 38.000 -0.141 0.000 1.288 22 I HN 0.564 nan 8.210 nan 0.000 0.448 23 W N 3.958 125.250 121.300 -0.015 0.000 2.119 23 W HA 0.292 4.958 4.660 0.010 0.000 0.530 23 W C 0.531 176.983 176.519 -0.112 0.000 1.988 23 W CA -0.176 57.143 57.345 -0.042 0.000 2.234 23 W CB -0.038 29.452 29.460 0.050 0.000 2.045 23 W HN 0.337 nan 8.180 nan 0.000 0.754 24 H N 0.455 119.508 119.070 -0.028 0.000 2.848 24 H HA -0.050 4.514 4.556 0.013 0.000 0.341 24 H C -0.245 175.027 175.328 -0.093 0.000 1.060 24 H CA 0.019 55.768 56.048 -0.498 0.000 1.444 24 H CB -0.192 28.976 29.762 -0.990 0.000 1.446 24 H HN 0.296 nan 8.280 nan 0.000 0.583 25 W N 0.563 121.969 121.300 0.178 0.000 5.770 25 W HA -0.207 4.464 4.660 0.018 0.000 0.389 25 W C -1.125 175.479 176.519 0.142 0.000 1.469 25 W CA 0.116 57.546 57.345 0.142 0.000 0.975 25 W CB -2.363 27.166 29.460 0.115 0.000 2.622 25 W HN 0.228 nan 8.180 nan 0.000 1.500 26 V N 0.538 120.613 119.914 0.268 0.000 2.546 26 V HA 0.244 4.374 4.120 0.018 0.000 0.284 26 V C 0.755 176.998 176.094 0.249 0.000 1.050 26 V CA -0.205 62.227 62.300 0.220 0.000 0.981 26 V CB 1.726 33.629 31.823 0.134 0.000 0.990 26 V HN 0.164 nan 8.190 nan 0.000 0.474 27 H N 5.293 124.445 119.070 0.138 0.000 2.511 27 H HA 0.570 5.136 4.556 0.017 0.000 0.328 27 H C -1.159 174.145 175.328 -0.040 0.000 1.044 27 H CA -0.890 55.225 56.048 0.111 0.000 1.212 27 H CB 1.233 31.140 29.762 0.242 0.000 1.428 27 H HN 0.534 nan 8.280 nan 0.000 0.483 28 I N 5.643 126.069 120.570 -0.240 0.000 2.389 28 I HA 0.144 4.325 4.170 0.018 0.000 0.288 28 I C 0.166 176.015 176.117 -0.445 0.000 0.999 28 I CA -0.592 60.460 61.300 -0.412 0.000 1.129 28 I CB 1.261 39.138 38.000 -0.205 0.000 1.288 28 I HN 0.577 nan 8.210 nan 0.000 0.444 29 C N 3.793 122.758 119.300 -0.558 0.000 2.580 29 C HA 0.204 4.674 4.460 0.018 0.000 0.371 29 C C 2.018 176.926 174.990 -0.138 0.000 1.308 29 C CA -0.192 58.651 59.018 -0.292 0.000 2.428 29 C CB 0.757 28.350 27.740 -0.244 0.000 2.529 29 C HN 1.022 nan 8.230 nan 0.000 0.657 30 G N 0.627 109.400 108.800 -0.044 0.000 2.534 30 G HA2 0.051 4.021 3.960 0.018 0.000 0.217 30 G HA3 0.051 4.021 3.960 0.018 0.000 0.217 30 G C 1.509 176.390 174.900 -0.031 0.000 1.128 30 G CA 0.870 45.956 45.100 -0.025 0.000 0.784 30 G HN 0.973 nan 8.290 nan 0.000 0.542 31 G N 0.418 109.196 108.800 -0.036 0.000 2.572 31 G HA2 0.327 4.297 3.960 0.018 0.000 0.216 31 G HA3 0.327 4.297 3.960 0.018 0.000 0.216 31 G C 0.904 175.777 174.900 -0.046 0.000 1.133 31 G CA 0.694 45.778 45.100 -0.027 0.000 0.791 31 G HN 0.662 nan 8.290 nan 0.000 0.538 32 A N 0.069 122.837 122.820 -0.088 0.000 2.445 32 A HA 0.543 4.873 4.320 0.018 0.000 0.242 32 A C 0.023 177.562 177.584 -0.075 0.000 1.075 32 A CA -0.022 51.949 52.037 -0.111 0.000 0.777 32 A CB 0.423 19.316 19.000 -0.178 0.000 1.013 32 A HN 0.267 nan 8.150 nan 0.000 0.493 33 E N 1.085 121.249 120.200 -0.060 0.000 2.218 33 E HA 0.558 4.918 4.350 0.018 0.000 0.263 33 E C -1.480 175.091 176.600 -0.049 0.000 0.879 33 E CA -0.223 56.152 56.400 -0.042 0.000 0.762 33 E CB 1.550 31.242 29.700 -0.012 0.000 1.166 33 E HN 0.609 nan 8.360 nan 0.000 0.415 34 I N 2.056 122.595 120.570 -0.053 0.000 2.582 34 I HA 0.369 4.550 4.170 0.018 0.000 0.292 34 I C 0.728 176.823 176.117 -0.037 0.000 1.066 34 I CA -0.724 60.545 61.300 -0.053 0.000 1.053 34 I CB 2.057 40.015 38.000 -0.069 0.000 1.241 34 I HN 0.529 nan 8.210 nan 0.000 0.421 35 G N 4.207 112.992 108.800 -0.024 0.000 2.494 35 G HA2 0.356 4.327 3.960 0.018 0.000 0.270 35 G HA3 0.356 4.327 3.960 0.018 0.000 0.270 35 G C -0.371 174.526 174.900 -0.006 0.000 1.423 35 G CA -0.417 44.676 45.100 -0.012 0.000 1.055 35 G HN 0.638 nan 8.290 nan 0.000 0.536 36 E N -0.852 119.355 120.200 0.013 0.000 2.319 36 E HA 0.429 4.789 4.350 0.018 0.000 0.268 36 E C 0.756 177.392 176.600 0.061 0.000 1.050 36 E CA 0.119 56.540 56.400 0.035 0.000 0.878 36 E CB 1.188 30.926 29.700 0.063 0.000 1.066 36 E HN 0.888 nan 8.360 nan 0.000 0.406 37 G N 1.422 110.278 108.800 0.093 0.000 2.179 37 G HA2 -0.312 3.659 3.960 0.018 0.000 0.257 37 G HA3 -0.312 3.659 3.960 0.018 0.000 0.257 37 G C 0.227 175.165 174.900 0.063 0.000 1.010 37 G CA 0.058 45.216 45.100 0.096 0.000 0.736 37 G HN 0.528 nan 8.290 nan 0.000 0.513 38 C N -0.275 119.049 119.300 0.039 0.000 2.500 38 C HA 0.796 5.267 4.460 0.018 0.000 0.367 38 C C 1.111 176.125 174.990 0.039 0.000 1.283 38 C CA 0.371 59.404 59.018 0.026 0.000 2.456 38 C CB 1.549 29.288 27.740 -0.002 0.000 2.457 38 C HN 0.717 nan 8.230 nan 0.000 0.632 39 S N 0.844 116.573 115.700 0.049 0.000 2.594 39 S HA 0.722 5.203 4.470 0.018 0.000 0.296 39 S C -1.443 173.216 174.600 0.099 0.000 1.124 39 S CA -0.466 57.802 58.200 0.113 0.000 1.011 39 S CB 0.302 63.605 63.200 0.172 0.000 1.016 39 S HN 0.483 nan 8.310 nan 0.000 0.485 40 L N 4.720 126.033 121.223 0.150 0.000 2.316 40 L HA 0.611 4.961 4.340 0.018 0.000 0.280 40 L C 1.009 178.038 176.870 0.265 0.000 1.006 40 L CA -0.014 54.900 54.840 0.123 0.000 0.836 40 L CB 1.230 43.316 42.059 0.044 0.000 1.221 40 L HN 0.805 nan 8.230 nan 0.000 0.418 41 G N 1.527 110.430 108.800 0.172 0.000 2.588 41 G HA2 0.195 4.166 3.960 0.018 0.000 0.278 41 G HA3 0.195 4.166 3.960 0.018 0.000 0.278 41 G C -0.316 174.692 174.900 0.181 0.000 1.307 41 G CA -0.480 44.709 45.100 0.150 0.000 1.016 41 G HN 0.607 nan 8.290 nan 0.000 0.503 42 Q N -0.515 119.370 119.800 0.142 0.000 2.283 42 Q HA -0.052 4.298 4.340 0.018 0.000 0.301 42 Q C 0.872 176.989 176.000 0.194 0.000 1.063 42 Q CA 0.962 56.886 55.803 0.202 0.000 0.952 42 Q CB -0.003 28.819 28.738 0.139 0.000 1.166 42 Q HN 0.737 nan 8.270 nan 0.000 0.381 43 N N 1.528 120.385 118.700 0.260 0.000 2.800 43 N HA -0.193 4.558 4.740 0.018 0.000 0.250 43 N C -1.234 174.377 175.510 0.167 0.000 1.078 43 N CA 0.829 54.011 53.050 0.220 0.000 0.804 43 N CB -1.164 37.419 38.487 0.161 0.000 1.135 43 N HN 0.322 nan 8.380 nan 0.000 0.565 44 V N 0.919 120.922 119.914 0.148 0.000 2.872 44 V HA 0.203 4.334 4.120 0.018 0.000 0.307 44 V C 0.540 176.726 176.094 0.154 0.000 1.072 44 V CA 0.664 63.029 62.300 0.108 0.000 1.148 44 V CB 0.275 32.135 31.823 0.061 0.000 0.954 44 V HN 0.270 nan 8.190 nan 0.000 0.490 45 F N 4.805 124.719 119.950 -0.060 0.000 2.520 45 F HA 0.735 5.272 4.527 0.017 0.000 0.322 45 F C -0.622 175.065 175.800 -0.189 0.000 1.103 45 F CA -0.600 57.337 58.000 -0.104 0.000 0.926 45 F CB 1.760 40.687 39.000 -0.122 0.000 1.154 45 F HN 0.210 nan 8.300 nan 0.000 0.453 46 V N 5.695 124.904 119.914 -1.174 0.000 2.577 46 V HA 0.631 4.761 4.120 0.018 0.000 0.303 46 V C 0.438 175.784 176.094 -1.248 0.000 1.042 46 V CA -0.505 61.216 62.300 -0.966 0.000 0.872 46 V CB 1.122 32.634 31.823 -0.518 0.000 0.998 46 V HN 1.063 nan 8.190 nan 0.000 0.423 47 G N 2.366 110.666 108.800 -0.833 0.000 2.553 47 G HA2 0.170 4.140 3.960 0.018 0.000 0.278 47 G HA3 0.170 4.140 3.960 0.018 0.000 0.278 47 G C 0.658 175.402 174.900 -0.260 0.000 1.349 47 G CA -0.299 44.553 45.100 -0.413 0.000 1.037 47 G HN 0.614 nan 8.290 nan 0.000 0.508 48 N N -0.666 117.979 118.700 -0.092 0.000 2.220 48 N HA -0.047 4.703 4.740 0.018 0.000 0.182 48 N C 1.372 176.861 175.510 -0.035 0.000 1.023 48 N CA 0.412 53.430 53.050 -0.053 0.000 0.856 48 N CB 0.087 38.585 38.487 0.019 0.000 0.997 48 N HN 0.365 nan 8.380 nan 0.000 0.429 49 R N 1.558 122.053 120.500 -0.008 0.000 4.071 49 R HA 0.284 4.635 4.340 0.018 0.000 0.220 49 R C -1.351 174.894 176.300 -0.092 0.000 1.614 49 R CA 0.020 56.138 56.100 0.030 0.000 1.505 49 R CB -0.276 30.089 30.300 0.108 0.000 1.384 49 R HN -0.160 nan 8.270 nan 0.000 0.758 50 V N 2.857 122.708 119.914 -0.104 0.000 2.686 50 V HA 0.456 4.587 4.120 0.018 0.000 0.306 50 V C -0.428 175.633 176.094 -0.055 0.000 1.065 50 V CA -0.878 61.273 62.300 -0.248 0.000 0.894 50 V CB 2.249 33.898 31.823 -0.291 0.000 1.004 50 V HN 0.480 nan 8.190 nan 0.000 0.424 51 R N 4.456 124.986 120.500 0.049 0.000 2.476 51 R HA 0.715 5.066 4.340 0.018 0.000 0.305 51 R C -1.435 174.889 176.300 0.039 0.000 0.965 51 R CA -0.586 55.587 56.100 0.123 0.000 0.867 51 R CB 2.372 32.837 30.300 0.274 0.000 1.176 51 R HN 0.594 nan 8.270 nan 0.000 0.447 52 I N 1.706 122.265 120.570 -0.019 0.000 2.465 52 I HA 0.333 4.514 4.170 0.018 0.000 0.291 52 I C 0.948 177.055 176.117 -0.016 0.000 1.014 52 I CA -0.522 60.755 61.300 -0.039 0.000 1.093 52 I CB 2.138 40.091 38.000 -0.079 0.000 1.267 52 I HN 0.678 nan 8.210 nan 0.000 0.431 53 G N 4.938 113.734 108.800 -0.006 0.000 2.546 53 G HA2 0.197 4.168 3.960 0.018 0.000 0.239 53 G HA3 0.197 4.168 3.960 0.018 0.000 0.239 53 G C -0.129 174.773 174.900 0.003 0.000 1.476 53 G CA -0.469 44.632 45.100 0.001 0.000 1.064 53 G HN 0.561 nan 8.290 nan 0.000 0.561 54 N N 0.117 118.824 118.700 0.013 0.000 2.487 54 N HA 0.337 5.088 4.740 0.018 0.000 0.292 54 N C 0.071 175.599 175.510 0.030 0.000 1.108 54 N CA -0.335 52.729 53.050 0.023 0.000 0.956 54 N CB 1.385 39.891 38.487 0.032 0.000 1.176 54 N HN 0.537 nan 8.380 nan 0.000 0.484 55 R N -1.424 119.099 120.500 0.038 0.000 3.656 55 R HA -0.119 4.232 4.340 0.018 0.000 0.297 55 R C -0.830 175.498 176.300 0.046 0.000 1.166 55 R CA 0.172 56.303 56.100 0.051 0.000 0.799 55 R CB -2.187 28.150 30.300 0.062 0.000 1.285 55 R HN 0.248 nan 8.270 nan 0.000 0.477 56 V N 1.740 121.667 119.914 0.022 0.000 2.461 56 V HA 0.166 4.296 4.120 0.018 0.000 0.275 56 V C 0.775 176.855 176.094 -0.024 0.000 1.047 56 V CA -0.069 62.232 62.300 0.001 0.000 0.955 56 V CB 1.504 33.317 31.823 -0.017 0.000 0.988 56 V HN 0.088 nan 8.190 nan 0.000 0.471 57 K N 6.317 126.675 120.400 -0.071 0.000 2.293 57 K HA 0.597 4.927 4.320 0.018 0.000 0.267 57 K C -0.979 175.408 176.600 -0.355 0.000 1.010 57 K CA -0.320 55.859 56.287 -0.180 0.000 0.875 57 K CB 1.659 34.049 32.500 -0.184 0.000 1.106 57 K HN 0.534 nan 8.250 nan 0.000 0.450 58 I N 4.006 124.445 120.570 -0.218 0.000 2.382 58 I HA 0.100 4.281 4.170 0.018 0.000 0.285 58 I C 0.348 176.364 176.117 -0.169 0.000 1.007 58 I CA -0.854 60.330 61.300 -0.193 0.000 1.142 58 I CB 1.311 39.264 38.000 -0.078 0.000 1.289 58 I HN 0.388 nan 8.210 nan 0.000 0.453 59 Q N 3.672 123.331 119.800 -0.235 0.000 2.397 59 Q HA 0.259 4.610 4.340 0.018 0.000 0.193 59 Q C -0.174 175.786 176.000 -0.066 0.000 1.083 59 Q CA -0.520 55.194 55.803 -0.148 0.000 1.108 59 Q CB 0.330 28.976 28.738 -0.153 0.000 1.172 59 Q HN 0.416 nan 8.270 nan 0.000 0.617 60 N N 2.075 120.748 118.700 -0.046 0.000 2.345 60 N HA -0.068 4.683 4.740 0.018 0.000 0.243 60 N C -0.051 175.458 175.510 -0.003 0.000 1.246 60 N CA 0.365 53.410 53.050 -0.009 0.000 0.863 60 N CB -0.001 38.477 38.487 -0.016 0.000 1.096 60 N HN 0.440 nan 8.380 nan 0.000 0.446 61 N N -1.689 117.027 118.700 0.026 0.000 2.776 61 N HA -0.161 4.590 4.740 0.018 0.000 0.250 61 N C -1.248 174.266 175.510 0.008 0.000 1.112 61 N CA 0.391 53.455 53.050 0.023 0.000 0.733 61 N CB -1.500 36.991 38.487 0.008 0.000 1.097 61 N HN 0.215 nan 8.380 nan 0.000 0.558 62 V N 0.749 120.668 119.914 0.009 0.000 2.407 62 V HA 0.319 4.449 4.120 0.018 0.000 0.278 62 V C 0.619 176.727 176.094 0.024 0.000 1.037 62 V CA -0.366 61.939 62.300 0.009 0.000 0.900 62 V CB 1.877 33.705 31.823 0.008 0.000 0.983 62 V HN 0.168 nan 8.190 nan 0.000 0.459 63 S N 4.073 119.765 115.700 -0.013 0.000 2.420 63 S HA 0.373 4.854 4.470 0.018 0.000 0.313 63 S C -0.128 174.336 174.600 -0.226 0.000 1.079 63 S CA -0.464 57.634 58.200 -0.170 0.000 1.104 63 S CB 1.246 64.139 63.200 -0.511 0.000 0.969 63 S HN 0.472 nan 8.310 nan 0.000 0.471 64 V N 5.644 125.444 119.914 -0.189 0.000 2.299 64 V HA 0.228 4.358 4.120 0.018 0.000 0.255 64 V C -0.501 175.410 176.094 -0.304 0.000 1.100 64 V CA -0.519 61.618 62.300 -0.271 0.000 0.938 64 V CB -1.201 30.433 31.823 -0.315 0.000 1.139 64 V HN 0.692 nan 8.190 nan 0.000 0.490 65 Y N 1.187 121.457 120.300 -0.050 0.000 2.281 65 Y HA 0.239 4.800 4.550 0.018 0.000 0.337 65 Y C 1.155 176.922 175.900 -0.222 0.000 1.304 65 Y CA -0.810 57.274 58.100 -0.026 0.000 1.465 65 Y CB 0.265 38.699 38.460 -0.043 0.000 1.350 65 Y HN 0.525 nan 8.280 nan 0.000 0.575 66 D N 1.203 121.623 120.400 0.034 0.000 2.629 66 D HA -0.094 4.556 4.640 0.018 0.000 0.228 66 D C 0.283 176.433 176.300 -0.249 0.000 1.127 66 D CA 1.151 55.093 54.000 -0.097 0.000 0.855 66 D CB -0.008 40.826 40.800 0.058 0.000 1.180 66 D HN 0.613 nan 8.370 nan 0.000 0.484 67 N N -0.821 117.690 118.700 -0.316 0.000 2.967 67 N HA -0.158 4.593 4.740 0.018 0.000 0.241 67 N C -1.059 174.068 175.510 -0.639 0.000 0.983 67 N CA 0.482 53.340 53.050 -0.321 0.000 0.918 67 N CB -0.860 37.619 38.487 -0.013 0.000 1.109 67 N HN 0.157 nan 8.380 nan 0.000 0.567 68 V N 0.980 120.358 119.914 -0.894 0.000 2.427 68 V HA 0.600 4.731 4.120 0.018 0.000 0.286 68 V C -0.194 175.167 176.094 -1.223 0.000 1.034 68 V CA -0.241 61.531 62.300 -0.881 0.000 0.893 68 V CB 0.766 32.080 31.823 -0.848 0.000 0.982 68 V HN 0.091 nan 8.190 nan 0.000 0.452 69 F N 4.980 124.807 119.950 -0.205 0.000 2.507 69 F HA 0.630 5.168 4.527 0.018 0.000 0.328 69 F C -0.242 175.474 175.800 -0.140 0.000 1.136 69 F CA -0.719 57.192 58.000 -0.147 0.000 0.930 69 F CB 1.572 40.519 39.000 -0.087 0.000 1.166 69 F HN 0.156 nan 8.300 nan 0.000 0.436 70 L N 3.593 124.818 121.223 0.003 0.000 2.319 70 L HA 0.469 4.819 4.340 0.018 0.000 0.281 70 L C 0.171 177.047 176.870 0.010 0.000 1.005 70 L CA -0.664 54.165 54.840 -0.018 0.000 0.828 70 L CB 1.489 43.509 42.059 -0.065 0.000 1.227 70 L HN 0.638 nan 8.230 nan 0.000 0.415 71 E N 1.377 121.581 120.200 0.007 0.000 2.421 71 E HA 0.075 4.435 4.350 0.018 0.000 0.253 71 E C -0.718 175.874 176.600 -0.015 0.000 1.277 71 E CA -0.745 55.651 56.400 -0.006 0.000 0.968 71 E CB 0.701 30.388 29.700 -0.021 0.000 1.040 71 E HN 0.442 nan 8.360 nan 0.000 0.512 72 D N 1.430 121.823 120.400 -0.012 0.000 2.449 72 D HA -0.043 4.607 4.640 0.018 0.000 0.236 72 D C -0.068 176.223 176.300 -0.015 0.000 1.149 72 D CA 0.677 54.676 54.000 -0.001 0.000 0.878 72 D CB 0.239 41.048 40.800 0.014 0.000 1.198 72 D HN 0.367 nan 8.370 nan 0.000 0.446 73 D N -0.936 119.473 120.400 0.014 0.000 3.076 73 D HA -0.167 4.484 4.640 0.018 0.000 0.218 73 D C -0.174 176.138 176.300 0.021 0.000 1.156 73 D CA 0.361 54.381 54.000 0.034 0.000 0.921 73 D CB -1.312 39.516 40.800 0.045 0.000 1.113 73 D HN 0.113 nan 8.370 nan 0.000 0.418 74 V N 0.576 120.493 119.914 0.005 0.000 2.715 74 V HA 0.213 4.343 4.120 0.018 0.000 0.299 74 V C 0.391 176.538 176.094 0.088 0.000 1.054 74 V CA 0.067 62.380 62.300 0.022 0.000 1.077 74 V CB 0.860 32.688 31.823 0.008 0.000 0.972 74 V HN 0.122 nan 8.190 nan 0.000 0.484 75 F N 4.365 124.285 119.950 -0.052 0.000 2.426 75 F HA 0.508 5.045 4.527 0.017 0.000 0.348 75 F C -0.076 175.689 175.800 -0.059 0.000 1.124 75 F CA -0.549 57.422 58.000 -0.048 0.000 1.008 75 F CB 0.918 39.874 39.000 -0.073 0.000 1.139 75 F HN 0.423 nan 8.300 nan 0.000 0.452 76 C N 5.574 124.657 119.300 -0.362 0.000 2.264 76 C HA 0.647 5.117 4.460 0.018 0.000 0.322 76 C C 0.984 175.783 174.990 -0.319 0.000 1.210 76 C CA -0.913 57.986 59.018 -0.199 0.000 1.539 76 C CB -0.233 27.456 27.740 -0.085 0.000 2.167 76 C HN 1.047 nan 8.230 nan 0.000 0.463 77 G N 3.802 112.566 108.800 -0.060 0.000 2.651 77 G HA2 0.417 4.387 3.960 0.018 0.000 0.260 77 G HA3 0.417 4.387 3.960 0.018 0.000 0.260 77 G C -2.729 172.148 174.900 -0.037 0.000 1.216 77 G CA -0.720 44.416 45.100 0.060 0.000 0.913 77 G HN 0.469 nan 8.290 nan 0.000 0.535 78 P HA 0.083 nan 4.420 nan 0.000 0.260 78 P C 0.371 177.651 177.300 -0.033 0.000 1.172 78 P CA 0.768 63.857 63.100 -0.019 0.000 0.760 78 P CB 0.741 32.444 31.700 0.006 0.000 0.773 79 S N -0.632 115.043 115.700 -0.042 0.000 3.445 79 S HA -0.230 4.250 4.470 0.018 0.000 0.319 79 S C 0.527 175.085 174.600 -0.071 0.000 1.209 79 S CA 1.198 59.372 58.200 -0.043 0.000 0.934 79 S CB -2.015 61.168 63.200 -0.028 0.000 0.999 79 S HN 0.670 nan 8.310 nan 0.000 0.582 80 M N -0.369 119.165 119.600 -0.111 0.000 2.226 80 M HA 0.636 5.127 4.480 0.018 0.000 0.324 80 M C -0.277 175.883 176.300 -0.235 0.000 1.112 80 M CA -0.104 55.083 55.300 -0.187 0.000 1.176 80 M CB 0.370 32.822 32.600 -0.246 0.000 1.430 80 M HN -0.029 nan 8.290 nan 0.000 0.462 81 V N 2.902 122.645 119.914 -0.286 0.000 2.525 81 V HA 0.533 4.663 4.120 0.018 0.000 0.299 81 V C -0.884 175.054 176.094 -0.260 0.000 1.034 81 V CA -0.423 61.773 62.300 -0.173 0.000 0.863 81 V CB 1.110 32.899 31.823 -0.056 0.000 0.999 81 V HN 0.793 nan 8.190 nan 0.000 0.423 82 F N 2.407 122.399 119.950 0.069 0.000 2.408 82 F HA 0.787 5.324 4.527 0.017 0.000 0.325 82 F C 0.873 176.776 175.800 0.172 0.000 1.082 82 F CA -0.304 57.752 58.000 0.093 0.000 1.032 82 F CB 1.986 41.028 39.000 0.069 0.000 1.259 82 F HN 0.580 nan 8.300 nan 0.000 0.503 83 T N -1.895 112.842 114.554 0.305 0.000 2.883 83 T HA 0.444 4.804 4.350 0.018 0.000 0.296 83 T C -0.392 174.315 174.700 0.011 0.000 1.117 83 T CA -0.774 61.382 62.100 0.094 0.000 1.006 83 T CB 1.921 70.809 68.868 0.032 0.000 1.191 83 T HN 0.590 nan 8.240 nan 0.000 0.508 84 N N -0.923 117.683 118.700 -0.156 0.000 2.067 84 N HA 0.204 4.954 4.740 0.018 0.000 0.227 84 N C -0.779 174.668 175.510 -0.105 0.000 1.348 84 N CA -0.203 52.707 53.050 -0.234 0.000 0.879 84 N CB 0.569 38.677 38.487 -0.632 0.000 1.109 84 N HN 0.466 nan 8.380 nan 0.000 0.501 85 V N 2.002 121.898 119.914 -0.030 0.000 2.448 85 V HA 0.273 4.403 4.120 0.018 0.000 0.295 85 V C 0.199 176.367 176.094 0.123 0.000 1.025 85 V CA -0.831 61.539 62.300 0.117 0.000 0.859 85 V CB 1.474 33.362 31.823 0.107 0.000 0.988 85 V HN 0.158 nan 8.190 nan 0.000 0.431 86 Y N 4.711 125.032 120.300 0.035 0.000 2.220 86 Y HA -0.023 4.537 4.550 0.017 0.000 0.291 86 Y C 1.411 177.320 175.900 0.015 0.000 1.129 86 Y CA 1.625 59.740 58.100 0.024 0.000 1.161 86 Y CB 0.582 39.062 38.460 0.033 0.000 0.997 86 Y HN 0.777 nan 8.280 nan 0.000 0.522 87 N N 0.457 119.231 118.700 0.124 0.000 2.765 87 N HA 0.236 4.986 4.740 0.018 0.000 0.277 87 N C -3.315 172.213 175.510 0.029 0.000 1.750 87 N CA -1.770 51.297 53.050 0.028 0.000 0.827 87 N CB 0.043 38.603 38.487 0.122 0.000 1.200 87 N HN 0.091 nan 8.380 nan 0.000 0.494 88 P HA 0.234 nan 4.420 nan 0.000 0.271 88 P C -0.418 176.881 177.300 -0.002 0.000 1.216 88 P CA -0.094 63.009 63.100 0.006 0.000 0.776 88 P CB 1.050 32.739 31.700 -0.018 0.000 0.881 89 R N 1.520 122.024 120.500 0.005 0.000 2.574 89 R HA 0.430 4.781 4.340 0.018 0.000 0.288 89 R C 0.958 177.258 176.300 -0.000 0.000 1.004 89 R CA -0.757 55.343 56.100 0.000 0.000 0.895 89 R CB 1.827 32.131 30.300 0.006 0.000 1.191 89 R HN 0.494 nan 8.270 nan 0.000 0.444 90 A N 2.154 124.970 122.820 -0.006 0.000 1.978 90 A HA -0.159 4.172 4.320 0.018 0.000 0.220 90 A C 1.644 179.226 177.584 -0.003 0.000 1.170 90 A CA 2.200 54.234 52.037 -0.006 0.000 0.636 90 A CB -0.185 18.810 19.000 -0.009 0.000 0.810 90 A HN 0.713 nan 8.150 nan 0.000 0.448 91 A N -1.173 121.646 122.820 -0.002 0.000 2.208 91 A HA 0.395 4.725 4.320 0.018 0.000 0.209 91 A C 0.732 178.317 177.584 0.001 0.000 1.161 91 A CA 0.318 52.355 52.037 -0.001 0.000 0.782 91 A CB -0.245 18.755 19.000 -0.001 0.000 0.816 91 A HN 0.422 nan 8.150 nan 0.000 0.477 92 I N 0.449 121.021 120.570 0.003 0.000 2.411 92 I HA 0.194 4.374 4.170 0.018 0.000 0.284 92 I C -0.304 175.816 176.117 0.004 0.000 1.012 92 I CA -0.472 60.830 61.300 0.004 0.000 1.119 92 I CB 1.673 39.678 38.000 0.008 0.000 1.261 92 I HN 0.209 nan 8.210 nan 0.000 0.448 93 E N 6.244 126.443 120.200 -0.003 0.000 2.344 93 E HA 0.199 4.560 4.350 0.018 0.000 0.270 93 E C 0.132 176.722 176.600 -0.017 0.000 1.021 93 E CA -0.056 56.340 56.400 -0.007 0.000 0.887 93 E CB 0.697 30.386 29.700 -0.018 0.000 0.997 93 E HN 0.462 nan 8.360 nan 0.000 0.429 94 R N 3.789 124.283 120.500 -0.009 0.000 2.629 94 R HA 0.123 4.473 4.340 0.018 0.000 0.386 94 R C 1.033 177.254 176.300 -0.132 0.000 1.071 94 R CA -0.335 55.755 56.100 -0.016 0.000 1.104 94 R CB 0.398 30.732 30.300 0.056 0.000 1.370 94 R HN 0.469 nan 8.270 nan 0.000 0.574 95 K N 0.669 120.906 120.400 -0.271 0.000 2.089 95 K HA -0.171 4.160 4.320 0.018 0.000 0.210 95 K C 1.734 177.887 176.600 -0.746 0.000 1.048 95 K CA 2.213 58.058 56.287 -0.738 0.000 0.926 95 K CB -0.126 32.146 32.500 -0.380 0.000 0.714 95 K HN 0.172 nan 8.250 nan 0.000 0.448 96 S N 0.302 115.805 115.700 -0.330 0.000 2.607 96 S HA -0.008 4.473 4.470 0.018 0.000 0.224 96 S C 1.058 175.582 174.600 -0.126 0.000 0.969 96 S CA 0.429 58.506 58.200 -0.205 0.000 0.927 96 S CB 0.036 63.168 63.200 -0.112 0.000 0.772 96 S HN 0.307 nan 8.310 nan 0.000 0.533 97 E N 0.060 120.197 120.200 -0.106 0.000 2.603 97 E HA 0.196 4.557 4.350 0.018 0.000 0.211 97 E C -0.890 175.794 176.600 0.140 0.000 0.995 97 E CA -0.577 55.833 56.400 0.017 0.000 0.990 97 E CB 0.240 29.963 29.700 0.037 0.000 1.036 97 E HN 0.435 nan 8.360 nan 0.000 0.475 98 Y N 1.983 122.301 120.300 0.030 0.000 2.805 98 Y HA -0.031 4.529 4.550 0.018 0.000 0.337 98 Y C 0.910 176.838 175.900 0.045 0.000 1.252 98 Y CA 0.061 58.184 58.100 0.039 0.000 1.515 98 Y CB 0.154 38.638 38.460 0.039 0.000 1.305 98 Y HN -0.102 nan 8.280 nan 0.000 0.600 99 R N 2.180 122.804 120.500 0.206 0.000 2.589 99 R HA 0.286 4.637 4.340 0.018 0.000 0.293 99 R C -0.894 175.476 176.300 0.118 0.000 0.963 99 R CA -1.122 55.056 56.100 0.131 0.000 0.905 99 R CB 1.222 31.576 30.300 0.091 0.000 1.144 99 R HN 0.516 nan 8.270 nan 0.000 0.459 100 D N 1.286 121.767 120.400 0.134 0.000 2.372 100 D HA 0.123 4.773 4.640 0.018 0.000 0.243 100 D C -0.280 176.097 176.300 0.128 0.000 1.121 100 D CA 0.536 54.638 54.000 0.170 0.000 0.898 100 D CB 1.202 42.142 40.800 0.234 0.000 1.202 100 D HN 0.305 nan 8.370 nan 0.000 0.428 101 T N 1.822 116.437 114.554 0.102 0.000 2.809 101 T HA 0.528 4.888 4.350 0.018 0.000 0.284 101 T C 0.146 174.915 174.700 0.115 0.000 0.992 101 T CA -0.488 61.668 62.100 0.094 0.000 0.957 101 T CB 0.570 69.485 68.868 0.078 0.000 0.942 101 T HN 0.139 nan 8.240 nan 0.000 0.439 102 I N 3.181 123.833 120.570 0.135 0.000 2.406 102 I HA 0.474 4.655 4.170 0.018 0.000 0.290 102 I C -0.599 175.574 176.117 0.093 0.000 0.999 102 I CA -1.032 60.351 61.300 0.137 0.000 1.124 102 I CB 1.896 39.964 38.000 0.114 0.000 1.289 102 I HN 0.273 nan 8.210 nan 0.000 0.441 103 V N 6.651 126.611 119.914 0.076 0.000 2.357 103 V HA 0.464 4.594 4.120 0.018 0.000 0.284 103 V C 0.274 176.376 176.094 0.013 0.000 1.018 103 V CA -0.853 61.482 62.300 0.058 0.000 0.841 103 V CB 1.242 33.121 31.823 0.093 0.000 0.991 103 V HN 0.612 nan 8.190 nan 0.000 0.437 104 R N 2.252 122.741 120.500 -0.019 0.000 2.583 104 R HA 0.313 4.664 4.340 0.018 0.000 0.268 104 R C 0.290 176.508 176.300 -0.137 0.000 1.101 104 R CA -0.669 55.395 56.100 -0.059 0.000 1.180 104 R CB 0.575 30.841 30.300 -0.057 0.000 1.128 104 R HN 0.829 nan 8.270 nan 0.000 0.568 105 Q N 0.155 119.858 119.800 -0.162 0.000 2.304 105 Q HA 0.019 4.370 4.340 0.018 0.000 0.315 105 Q C 0.602 176.241 176.000 -0.601 0.000 1.075 105 Q CA 1.539 57.190 55.803 -0.252 0.000 0.988 105 Q CB 0.096 28.738 28.738 -0.160 0.000 1.146 105 Q HN 0.829 nan 8.270 nan 0.000 0.383 106 G N 2.137 110.625 108.800 -0.519 0.000 2.184 106 G HA2 -0.339 3.631 3.960 0.018 0.000 0.264 106 G HA3 -0.339 3.631 3.960 0.018 0.000 0.264 106 G C 0.230 174.882 174.900 -0.412 0.000 0.975 106 G CA 0.090 44.761 45.100 -0.716 0.000 0.642 106 G HN 1.084 nan 8.290 nan 0.000 0.536 107 A N -0.033 122.613 122.820 -0.290 0.000 2.483 107 A HA 0.586 4.917 4.320 0.018 0.000 0.238 107 A C 0.645 178.184 177.584 -0.075 0.000 1.070 107 A CA 1.464 53.421 52.037 -0.134 0.000 0.770 107 A CB 0.346 19.291 19.000 -0.091 0.000 1.008 107 A HN 0.794 nan 8.150 nan 0.000 0.497 108 T N 2.991 117.459 114.554 -0.143 0.000 2.770 108 T HA 0.506 4.867 4.350 0.018 0.000 0.283 108 T C -0.356 174.139 174.700 -0.343 0.000 0.988 108 T CA -0.123 61.813 62.100 -0.272 0.000 0.957 108 T CB 0.413 68.868 68.868 -0.689 0.000 0.930 108 T HN 0.436 nan 8.240 nan 0.000 0.443 109 L N 3.436 124.569 121.223 -0.149 0.000 2.283 109 L HA 0.494 4.844 4.340 0.018 0.000 0.281 109 L C 1.273 178.069 176.870 -0.123 0.000 1.033 109 L CA -0.962 53.789 54.840 -0.149 0.000 0.848 109 L CB 0.630 42.613 42.059 -0.126 0.000 1.226 109 L HN 0.708 nan 8.230 nan 0.000 0.429 110 G N 2.142 110.837 108.800 -0.174 0.000 2.630 110 G HA2 0.322 4.293 3.960 0.018 0.000 0.236 110 G HA3 0.322 4.293 3.960 0.018 0.000 0.236 110 G C 0.471 175.357 174.900 -0.024 0.000 1.248 110 G CA -0.178 44.878 45.100 -0.073 0.000 0.844 110 G HN 0.799 nan 8.290 nan 0.000 0.588 111 A N 1.104 123.938 122.820 0.023 0.000 2.584 111 A HA 0.233 4.563 4.320 0.018 0.000 0.239 111 A C 1.404 178.977 177.584 -0.018 0.000 1.043 111 A CA 0.942 52.986 52.037 0.012 0.000 0.756 111 A CB -0.286 18.733 19.000 0.031 0.000 0.963 111 A HN 1.561 nan 8.150 nan 0.000 0.511 112 N N -1.041 117.635 118.700 -0.041 0.000 2.753 112 N HA -0.198 4.553 4.740 0.018 0.000 0.251 112 N C 0.224 175.699 175.510 -0.058 0.000 1.097 112 N CA 1.197 54.219 53.050 -0.047 0.000 0.786 112 N CB -2.231 36.240 38.487 -0.027 0.000 1.137 112 N HN 1.325 nan 8.380 nan 0.000 0.566 113 C N -1.810 117.442 119.300 -0.080 0.000 2.563 113 C HA 0.790 5.261 4.460 0.018 0.000 0.358 113 C C 0.869 175.784 174.990 -0.125 0.000 1.336 113 C CA -0.338 58.626 59.018 -0.090 0.000 2.454 113 C CB 0.875 28.559 27.740 -0.093 0.000 2.448 113 C HN 0.449 nan 8.230 nan 0.000 0.670 114 T N 1.009 115.499 114.554 -0.107 0.000 2.912 114 T HA 0.581 4.942 4.350 0.018 0.000 0.299 114 T C -0.967 173.680 174.700 -0.089 0.000 1.052 114 T CA -0.367 61.668 62.100 -0.109 0.000 0.996 114 T CB 1.619 70.450 68.868 -0.062 0.000 1.070 114 T HN 0.736 nan 8.240 nan 0.000 0.465 115 V N 3.027 122.892 119.914 -0.081 0.000 2.376 115 V HA 0.338 4.468 4.120 0.018 0.000 0.287 115 V C 0.105 176.235 176.094 0.061 0.000 1.015 115 V CA -0.853 61.447 62.300 0.001 0.000 0.834 115 V CB 1.551 33.395 31.823 0.034 0.000 1.001 115 V HN 0.779 nan 8.190 nan 0.000 0.428 116 V N 4.561 124.510 119.914 0.057 0.000 2.572 116 V HA 0.056 4.186 4.120 0.018 0.000 0.291 116 V C 0.961 177.142 176.094 0.145 0.000 1.039 116 V CA -0.447 61.901 62.300 0.080 0.000 1.055 116 V CB 0.757 32.615 31.823 0.058 0.000 0.969 116 V HN 1.140 nan 8.190 nan 0.000 0.482 117 C N 3.694 123.091 119.300 0.163 0.000 2.665 117 C HA 0.602 5.072 4.460 0.018 0.000 0.416 117 C C 1.602 176.695 174.990 0.173 0.000 1.305 117 C CA 0.159 59.273 59.018 0.159 0.000 1.903 117 C CB -0.630 27.184 27.740 0.124 0.000 2.704 117 C HN 1.654 nan 8.230 nan 0.000 0.629 118 G N 1.378 110.250 108.800 0.122 0.000 2.232 118 G HA2 0.181 4.151 3.960 0.018 0.000 0.226 118 G HA3 0.181 4.151 3.960 0.018 0.000 0.226 118 G C 0.280 175.230 174.900 0.085 0.000 0.996 118 G CA 0.194 45.345 45.100 0.086 0.000 0.626 118 G HN 2.030 nan 8.290 nan 0.000 0.509 119 A N 0.392 123.274 122.820 0.103 0.000 2.371 119 A HA 0.710 5.040 4.320 0.018 0.000 0.257 119 A C 0.444 178.082 177.584 0.090 0.000 1.089 119 A CA 1.083 53.175 52.037 0.091 0.000 0.794 119 A CB 0.555 19.611 19.000 0.094 0.000 1.029 119 A HN 0.698 nan 8.150 nan 0.000 0.488 120 T N 2.424 117.023 114.554 0.075 0.000 2.794 120 T HA 0.521 4.882 4.350 0.018 0.000 0.280 120 T C -0.222 174.516 174.700 0.064 0.000 0.987 120 T CA 0.048 62.191 62.100 0.071 0.000 0.993 120 T CB 0.533 69.436 68.868 0.059 0.000 0.939 120 T HN 0.422 nan 8.240 nan 0.000 0.449 121 I N 2.827 123.434 120.570 0.061 0.000 2.330 121 I HA 0.414 4.594 4.170 0.018 0.000 0.289 121 I C 1.155 177.283 176.117 0.019 0.000 1.001 121 I CA -0.709 60.618 61.300 0.045 0.000 1.193 121 I CB 1.285 39.316 38.000 0.050 0.000 1.345 121 I HN 0.683 nan 8.210 nan 0.000 0.461 122 G N 5.526 114.337 108.800 0.018 0.000 2.616 122 G HA2 0.300 4.271 3.960 0.018 0.000 0.268 122 G HA3 0.300 4.271 3.960 0.018 0.000 0.268 122 G C -0.021 174.821 174.900 -0.095 0.000 1.213 122 G CA -0.684 44.410 45.100 -0.011 0.000 0.926 122 G HN 0.590 nan 8.290 nan 0.000 0.523 123 R N -0.400 120.008 120.500 -0.154 0.000 2.502 123 R HA 0.044 4.394 4.340 0.018 0.000 0.292 123 R C -0.386 175.675 176.300 -0.399 0.000 0.998 123 R CA 0.331 56.261 56.100 -0.283 0.000 1.056 123 R CB -0.158 30.043 30.300 -0.166 0.000 0.939 123 R HN 0.646 nan 8.270 nan 0.000 0.411 124 Y N -1.552 118.605 120.300 -0.237 0.000 4.604 124 Y HA -0.343 4.217 4.550 0.017 0.000 0.230 124 Y C 0.797 176.662 175.900 -0.058 0.000 1.066 124 Y CA 0.508 58.512 58.100 -0.159 0.000 1.990 124 Y CB -2.208 36.156 38.460 -0.160 0.000 1.619 124 Y HN 0.814 nan 8.280 nan 0.000 0.649 125 A N -0.021 122.806 122.820 0.010 0.000 2.429 125 A HA 0.462 4.792 4.320 0.018 0.000 0.242 125 A C -0.385 177.300 177.584 0.168 0.000 1.088 125 A CA 0.499 52.604 52.037 0.114 0.000 0.784 125 A CB 0.254 19.289 19.000 0.059 0.000 1.038 125 A HN 0.491 nan 8.150 nan 0.000 0.501 126 F N 0.989 120.975 119.950 0.060 0.000 2.612 126 F HA 0.469 5.007 4.527 0.017 0.000 0.332 126 F C -0.701 175.108 175.800 0.014 0.000 1.167 126 F CA -0.593 57.431 58.000 0.040 0.000 0.970 126 F CB 1.765 40.793 39.000 0.046 0.000 1.234 126 F HN 0.313 nan 8.300 nan 0.000 0.453 127 V N 5.944 125.836 119.914 -0.036 0.000 2.364 127 V HA 0.432 4.562 4.120 0.018 0.000 0.272 127 V C 0.873 177.013 176.094 0.076 0.000 1.036 127 V CA -0.483 61.831 62.300 0.024 0.000 0.880 127 V CB 0.821 32.613 31.823 -0.053 0.000 0.991 127 V HN 0.889 nan 8.190 nan 0.000 0.460 128 G N 3.747 112.664 108.800 0.194 0.000 2.614 128 G HA2 0.405 4.375 3.960 0.018 0.000 0.239 128 G HA3 0.405 4.375 3.960 0.018 0.000 0.239 128 G C 0.489 175.445 174.900 0.093 0.000 1.240 128 G CA 0.107 45.331 45.100 0.208 0.000 0.842 128 G HN 1.180 nan 8.290 nan 0.000 0.584 129 A N -0.037 122.843 122.820 0.100 0.000 2.567 129 A HA 0.492 4.822 4.320 0.018 0.000 0.240 129 A C 1.785 179.381 177.584 0.019 0.000 1.053 129 A CA 1.343 53.406 52.037 0.044 0.000 0.755 129 A CB -0.448 18.582 19.000 0.049 0.000 0.978 129 A HN 2.664 nan 8.150 nan 0.000 0.507 130 G N 0.811 109.609 108.800 -0.003 0.000 2.184 130 G HA2 0.094 4.064 3.960 0.018 0.000 0.264 130 G HA3 0.094 4.064 3.960 0.018 0.000 0.264 130 G C 0.708 175.599 174.900 -0.015 0.000 0.975 130 G CA 0.756 45.849 45.100 -0.012 0.000 0.642 130 G HN 2.268 nan 8.290 nan 0.000 0.536 131 A N -0.597 122.216 122.820 -0.011 0.000 2.406 131 A HA 0.616 4.946 4.320 0.018 0.000 0.243 131 A C 0.443 178.012 177.584 -0.024 0.000 1.082 131 A CA 0.653 52.683 52.037 -0.011 0.000 0.786 131 A CB 0.928 19.928 19.000 -0.000 0.000 1.029 131 A HN 1.152 nan 8.150 nan 0.000 0.495 132 V N 2.942 122.845 119.914 -0.019 0.000 2.304 132 V HA 0.233 4.363 4.120 0.018 0.000 0.278 132 V C -0.200 175.887 176.094 -0.011 0.000 1.018 132 V CA -0.442 61.845 62.300 -0.022 0.000 0.814 132 V CB 1.097 32.906 31.823 -0.023 0.000 1.021 132 V HN 0.600 nan 8.190 nan 0.000 0.440 133 V N 6.024 125.933 119.914 -0.008 0.000 2.432 133 V HA 0.287 4.417 4.120 0.018 0.000 0.271 133 V C 0.812 176.924 176.094 0.029 0.000 1.046 133 V CA -0.151 62.156 62.300 0.011 0.000 0.945 133 V CB 1.314 33.144 31.823 0.013 0.000 0.992 133 V HN 1.054 nan 8.190 nan 0.000 0.471 134 N N 4.152 122.875 118.700 0.039 0.000 2.305 134 N HA 0.153 4.904 4.740 0.018 0.000 0.248 134 N C -0.325 175.233 175.510 0.079 0.000 1.290 134 N CA -0.551 52.540 53.050 0.067 0.000 0.873 134 N CB 0.727 39.246 38.487 0.054 0.000 1.261 134 N HN 0.783 nan 8.380 nan 0.000 0.504 135 K N -1.032 119.405 120.400 0.062 0.000 2.522 135 K HA 0.411 4.742 4.320 0.018 0.000 0.275 135 K C -1.553 175.080 176.600 0.056 0.000 1.006 135 K CA -0.697 55.626 56.287 0.060 0.000 0.890 135 K CB 0.883 33.412 32.500 0.048 0.000 1.475 135 K HN -0.335 nan 8.250 nan 0.000 0.441 136 D N 0.907 121.340 120.400 0.055 0.000 2.449 136 D HA 0.122 4.773 4.640 0.018 0.000 0.236 136 D C -0.513 175.819 176.300 0.054 0.000 1.149 136 D CA 0.004 54.039 54.000 0.057 0.000 0.878 136 D CB 0.996 41.831 40.800 0.059 0.000 1.198 136 D HN 0.282 nan 8.370 nan 0.000 0.446 137 V N 4.187 124.135 119.914 0.057 0.000 2.357 137 V HA 0.265 4.396 4.120 0.018 0.000 0.284 137 V C -2.048 174.096 176.094 0.085 0.000 1.018 137 V CA -1.646 60.688 62.300 0.056 0.000 0.841 137 V CB 1.588 33.438 31.823 0.046 0.000 0.991 137 V HN 0.411 nan 8.190 nan 0.000 0.437 138 P HA 0.099 nan 4.420 nan 0.000 0.270 138 P C -0.499 176.941 177.300 0.233 0.000 1.223 138 P CA -0.318 62.907 63.100 0.209 0.000 0.785 138 P CB 0.383 32.277 31.700 0.323 0.000 0.923 139 D N 1.797 122.323 120.400 0.210 0.000 2.583 139 D HA -0.060 4.590 4.640 0.018 0.000 0.232 139 D C 0.664 177.172 176.300 0.347 0.000 1.128 139 D CA 0.742 54.788 54.000 0.077 0.000 0.859 139 D CB -0.423 40.416 40.800 0.065 0.000 1.169 139 D HN 0.414 nan 8.370 nan 0.000 0.481 140 F N -1.766 118.415 119.950 0.384 0.000 2.748 140 F HA -0.306 4.232 4.527 0.018 0.000 0.370 140 F C 1.011 177.114 175.800 0.505 0.000 0.620 140 F CA 0.531 58.791 58.000 0.433 0.000 1.233 140 F CB -1.752 37.462 39.000 0.356 0.000 1.708 140 F HN 0.421 nan 8.300 nan 0.000 0.298 141 A N 1.044 124.142 122.820 0.463 0.000 2.440 141 A HA 0.525 4.856 4.320 0.018 0.000 0.251 141 A C -0.256 177.383 177.584 0.092 0.000 1.089 141 A CA -0.213 51.884 52.037 0.099 0.000 0.779 141 A CB 0.562 19.519 19.000 -0.071 0.000 1.022 141 A HN 0.388 nan 8.150 nan 0.000 0.492 142 L N 4.637 125.850 121.223 -0.017 0.000 2.264 142 L HA 0.597 4.948 4.340 0.018 0.000 0.289 142 L C -0.173 176.677 176.870 -0.033 0.000 1.044 142 L CA -0.133 54.726 54.840 0.032 0.000 0.807 142 L CB 1.204 43.248 42.059 -0.026 0.000 1.192 142 L HN 0.703 nan 8.230 nan 0.000 0.425 143 V N 4.592 124.525 119.914 0.032 0.000 2.735 143 V HA 0.955 5.086 4.120 0.018 0.000 0.310 143 V C -0.594 175.517 176.094 0.029 0.000 1.061 143 V CA -0.357 61.942 62.300 -0.001 0.000 0.913 143 V CB 1.565 33.385 31.823 -0.005 0.000 1.005 143 V HN 0.833 nan 8.190 nan 0.000 0.428 144 V N 0.344 120.260 119.914 0.004 0.000 3.114 144 V HA 1.121 5.252 4.120 0.018 0.000 0.308 144 V C 0.184 176.277 176.094 -0.002 0.000 1.168 144 V CA -0.025 62.282 62.300 0.011 0.000 1.015 144 V CB 1.084 32.912 31.823 0.007 0.000 1.050 144 V HN 2.806 nan 8.190 nan 0.000 0.433 145 G N 0.526 109.325 108.800 -0.001 0.000 2.603 145 G HA2 0.239 4.210 3.960 0.018 0.000 0.686 145 G HA3 0.239 4.210 3.960 0.018 0.000 0.686 145 G C -1.131 173.764 174.900 -0.008 0.000 1.286 145 G CA -0.301 44.795 45.100 -0.006 0.000 0.871 145 G HN 1.837 nan 8.290 nan 0.000 0.568 146 V N 3.344 123.252 119.914 -0.010 0.000 2.304 146 V HA 0.539 4.670 4.120 0.018 0.000 0.278 146 V C -0.839 175.249 176.094 -0.011 0.000 1.018 146 V CA -0.583 61.709 62.300 -0.012 0.000 0.814 146 V CB 0.873 32.688 31.823 -0.014 0.000 1.021 146 V HN 0.901 nan 8.190 nan 0.000 0.440 147 P HA 0.512 nan 4.420 nan 0.000 0.276 147 P C -0.326 176.970 177.300 -0.006 0.000 1.261 147 P CA -0.391 62.706 63.100 -0.006 0.000 0.800 147 P CB 1.134 32.834 31.700 -0.001 0.000 1.066 148 A N 1.920 124.738 122.820 -0.003 0.000 2.440 148 A HA 0.421 4.751 4.320 0.018 0.000 0.251 148 A C 0.363 177.941 177.584 -0.010 0.000 1.089 148 A CA -0.306 51.728 52.037 -0.005 0.000 0.779 148 A CB -0.029 18.971 19.000 -0.001 0.000 1.022 148 A HN 0.435 nan 8.150 nan 0.000 0.492 149 R N 1.472 121.960 120.500 -0.020 0.000 2.750 149 R HA 0.352 4.703 4.340 0.018 0.000 0.281 149 R C -0.687 175.579 176.300 -0.058 0.000 0.972 149 R CA -0.693 55.387 56.100 -0.033 0.000 0.912 149 R CB 1.429 31.711 30.300 -0.030 0.000 1.187 149 R HN 0.916 nan 8.270 nan 0.000 0.464 150 Q N 2.219 121.964 119.800 -0.090 0.000 2.288 150 Q HA 0.209 4.559 4.340 0.018 0.000 0.258 150 Q C 0.732 176.632 176.000 -0.167 0.000 0.957 150 Q CA -0.004 55.703 55.803 -0.160 0.000 0.919 150 Q CB 0.608 29.199 28.738 -0.245 0.000 1.185 150 Q HN 0.750 nan 8.270 nan 0.000 0.408 151 I N 0.376 120.845 120.570 -0.168 0.000 4.139 151 I HA 0.568 4.748 4.170 0.018 0.000 0.335 151 I C 0.554 176.563 176.117 -0.181 0.000 1.327 151 I CA -0.116 61.099 61.300 -0.141 0.000 1.112 151 I CB 0.939 38.887 38.000 -0.087 0.000 1.058 151 I HN 0.571 nan 8.210 nan 0.000 0.396 152 G N 0.191 108.819 108.800 -0.287 0.000 2.428 152 G HA2 0.409 4.379 3.960 0.018 0.000 0.305 152 G HA3 0.409 4.379 3.960 0.018 0.000 0.305 152 G C -2.538 172.083 174.900 -0.466 0.000 1.260 152 G CA -0.791 44.133 45.100 -0.293 0.000 0.853 152 G HN 0.181 nan 8.290 nan 0.000 0.480 153 W N -0.482 120.815 121.300 -0.004 0.000 2.915 153 W HA 0.786 5.456 4.660 0.017 0.000 0.337 153 W C -0.353 176.146 176.519 -0.033 0.000 1.102 153 W CA -0.821 56.531 57.345 0.012 0.000 1.224 153 W CB 2.377 31.819 29.460 -0.030 0.000 1.416 153 W HN 0.193 nan 8.180 nan 0.000 0.503 154 M N 2.674 122.448 119.600 0.290 0.000 2.243 154 M HA 0.280 4.771 4.480 0.018 0.000 0.324 154 M C 0.321 176.713 176.300 0.152 0.000 1.031 154 M CA -0.811 54.584 55.300 0.158 0.000 0.949 154 M CB 1.647 34.363 32.600 0.193 0.000 1.615 154 M HN 0.560 nan 8.290 nan 0.000 0.430 155 S N 3.678 119.363 115.700 -0.025 0.000 2.589 155 S HA 0.284 4.765 4.470 0.018 0.000 0.265 155 S C 1.141 175.879 174.600 0.230 0.000 1.342 155 S CA -0.260 57.903 58.200 -0.061 0.000 1.005 155 S CB 1.040 64.221 63.200 -0.032 0.000 0.909 155 S HN 0.768 nan 8.310 nan 0.000 0.555 156 R N -0.011 120.650 120.500 0.268 0.000 2.103 156 R HA -0.185 4.165 4.340 0.018 0.000 0.242 156 R C 2.198 178.613 176.300 0.192 0.000 1.142 156 R CA 2.094 58.239 56.100 0.076 0.000 0.960 156 R CB -0.859 29.299 30.300 -0.238 0.000 0.858 156 R HN 0.894 nan 8.270 nan 0.000 0.439 157 H N -0.641 118.492 119.070 0.105 0.000 2.457 157 H HA -0.019 4.547 4.556 0.018 0.000 0.294 157 H C 0.829 176.189 175.328 0.053 0.000 1.064 157 H CA 1.555 57.645 56.048 0.070 0.000 1.330 157 H CB 0.105 29.901 29.762 0.057 0.000 1.395 157 H HN 0.449 nan 8.280 nan 0.000 0.541 158 G N -0.061 108.805 108.800 0.109 0.000 2.181 158 G HA2 -0.173 3.798 3.960 0.018 0.000 0.152 158 G HA3 -0.173 3.798 3.960 0.018 0.000 0.152 158 G C -0.558 174.317 174.900 -0.041 0.000 1.026 158 G CA -0.000 45.120 45.100 0.033 0.000 0.699 158 G HN 0.508 nan 8.290 nan 0.000 0.497 159 E N -0.093 120.119 120.200 0.020 0.000 2.288 159 E HA 0.459 4.819 4.350 0.018 0.000 0.268 159 E C -0.046 176.534 176.600 -0.033 0.000 0.885 159 E CA -0.904 55.483 56.400 -0.021 0.000 0.767 159 E CB 1.521 31.244 29.700 0.038 0.000 1.220 159 E HN 0.293 nan 8.360 nan 0.000 0.427 160 Q N 1.384 121.151 119.800 -0.054 0.000 2.361 160 Q HA 0.123 4.473 4.340 0.018 0.000 0.276 160 Q C -0.520 175.467 176.000 -0.021 0.000 1.022 160 Q CA 0.339 56.123 55.803 -0.033 0.000 0.898 160 Q CB 0.611 29.326 28.738 -0.038 0.000 1.246 160 Q HN 0.314 nan 8.270 nan 0.000 0.410 161 L N 1.914 123.130 121.223 -0.012 0.000 2.334 161 L HA 0.151 4.502 4.340 0.018 0.000 0.277 161 L C 0.259 177.145 176.870 0.026 0.000 1.075 161 L CA -0.551 54.264 54.840 -0.041 0.000 0.804 161 L CB 0.919 42.890 42.059 -0.147 0.000 1.174 161 L HN 0.559 nan 8.230 nan 0.000 0.438 162 D N 4.187 124.593 120.400 0.009 0.000 2.608 162 D HA 0.299 4.950 4.640 0.018 0.000 0.224 162 D C -0.893 175.431 176.300 0.040 0.000 1.123 162 D CA 0.370 54.386 54.000 0.028 0.000 1.030 162 D CB -0.169 40.638 40.800 0.012 0.000 1.093 162 D HN 0.230 nan 8.370 nan 0.000 0.497 163 L N 3.305 124.586 121.223 0.097 0.000 2.464 163 L HA 0.450 4.800 4.340 0.018 0.000 0.266 163 L C -2.186 174.825 176.870 0.234 0.000 0.965 163 L CA -1.814 53.089 54.840 0.105 0.000 0.833 163 L CB 2.724 44.788 42.059 0.009 0.000 1.296 163 L HN 0.142 nan 8.230 nan 0.000 0.405 164 P HA 0.135 nan 4.420 nan 0.000 0.272 164 P C 0.705 178.242 177.300 0.395 0.000 1.240 164 P CA -0.426 62.797 63.100 0.206 0.000 0.791 164 P CB 1.202 32.978 31.700 0.127 0.000 0.978 165 L N -0.473 120.917 121.223 0.279 0.000 2.141 165 L HA -0.036 4.315 4.340 0.018 0.000 0.209 165 L C 1.445 178.524 176.870 0.349 0.000 1.094 165 L CA 1.395 56.414 54.840 0.298 0.000 0.763 165 L CB -0.474 41.599 42.059 0.023 0.000 0.908 165 L HN 0.383 nan 8.230 nan 0.000 0.437 166 R N -1.215 119.414 120.500 0.216 0.000 2.892 166 R HA 0.612 4.963 4.340 0.018 0.000 0.265 166 R C 0.166 176.540 176.300 0.123 0.000 1.025 166 R CA -0.080 56.117 56.100 0.163 0.000 0.982 166 R CB 1.620 31.983 30.300 0.105 0.000 1.185 166 R HN 0.094 nan 8.270 nan 0.000 0.484 167 G N 1.124 109.981 108.800 0.095 0.000 2.499 167 G HA2 -0.241 3.730 3.960 0.018 0.000 0.232 167 G HA3 -0.241 3.730 3.960 0.018 0.000 0.232 167 G C -1.145 173.781 174.900 0.044 0.000 1.251 167 G CA -0.653 44.483 45.100 0.061 0.000 0.917 167 G HN 0.520 nan 8.290 nan 0.000 0.580 168 N N 1.065 119.780 118.700 0.025 0.000 2.284 168 N HA 0.854 5.604 4.740 0.018 0.000 0.300 168 N C 0.181 175.689 175.510 -0.003 0.000 1.047 168 N CA 0.564 53.617 53.050 0.004 0.000 0.821 168 N CB 1.700 40.188 38.487 0.003 0.000 1.337 168 N HN 1.713 nan 8.380 nan 0.000 0.482 169 A N 1.018 123.823 122.820 -0.024 0.000 2.540 169 A HA 0.690 5.020 4.320 0.018 0.000 0.291 169 A C -1.584 175.970 177.584 -0.050 0.000 1.083 169 A CA -0.665 51.356 52.037 -0.027 0.000 0.650 169 A CB 1.332 20.323 19.000 -0.015 0.000 1.292 169 A HN 0.553 nan 8.150 nan 0.000 0.435 170 E N -1.006 119.170 120.200 -0.041 0.000 2.367 170 E HA 0.725 5.085 4.350 0.018 0.000 0.273 170 E C -0.610 175.972 176.600 -0.030 0.000 0.903 170 E CA -0.591 55.782 56.400 -0.044 0.000 0.764 170 E CB 2.504 32.181 29.700 -0.038 0.000 1.252 170 E HN 1.389 nan 8.360 nan 0.000 0.446 171 A N 0.693 123.504 122.820 -0.015 0.000 2.599 171 A HA 0.768 5.098 4.320 0.018 0.000 0.290 171 A C -1.000 176.617 177.584 0.054 0.000 1.101 171 A CA -0.736 51.301 52.037 0.001 0.000 0.674 171 A CB 1.703 20.687 19.000 -0.026 0.000 1.277 171 A HN 0.530 nan 8.150 nan 0.000 0.419 172 T N -2.300 112.281 114.554 0.045 0.000 2.912 172 T HA 0.521 4.882 4.350 0.018 0.000 0.288 172 T C 0.117 174.864 174.700 0.078 0.000 1.030 172 T CA -0.452 61.698 62.100 0.083 0.000 1.020 172 T CB 0.976 69.860 68.868 0.027 0.000 1.056 172 T HN 1.652 nan 8.240 nan 0.000 0.480 173 C N 5.221 124.607 119.300 0.142 0.000 2.633 173 C HA 0.294 4.764 4.460 0.018 0.000 0.415 173 C C -0.486 174.532 174.990 0.048 0.000 1.393 173 C CA -1.380 57.699 59.018 0.102 0.000 1.700 173 C CB -0.224 27.623 27.740 0.179 0.000 2.541 173 C HN 0.769 nan 8.230 nan 0.000 0.603 174 P HA -0.137 nan 4.420 nan 0.000 0.222 174 P C 0.930 178.250 177.300 0.034 0.000 1.147 174 P CA 1.698 64.816 63.100 0.029 0.000 0.790 174 P CB -0.025 31.694 31.700 0.033 0.000 0.780 175 H N 0.187 119.208 119.070 -0.081 0.000 2.388 175 H HA 0.002 4.569 4.556 0.018 0.000 0.304 175 H C 1.748 176.973 175.328 -0.173 0.000 1.049 175 H CA 2.312 58.251 56.048 -0.182 0.000 1.371 175 H CB -0.191 29.306 29.762 -0.442 0.000 1.436 175 H HN 0.040 nan 8.280 nan 0.000 0.544 176 T N -3.857 110.609 114.554 -0.147 0.000 3.014 176 T HA 0.244 4.604 4.350 0.018 0.000 0.250 176 T C 1.782 176.421 174.700 -0.102 0.000 1.060 176 T CA 0.547 62.549 62.100 -0.163 0.000 1.040 176 T CB 0.106 68.955 68.868 -0.032 0.000 0.971 176 T HN 0.548 nan 8.240 nan 0.000 0.497 177 G N 2.426 111.193 108.800 -0.056 0.000 2.184 177 G HA2 -0.313 3.657 3.960 0.018 0.000 0.264 177 G HA3 -0.313 3.657 3.960 0.018 0.000 0.264 177 G C -0.062 174.824 174.900 -0.023 0.000 0.975 177 G CA 0.390 45.468 45.100 -0.037 0.000 0.642 177 G HN 1.079 nan 8.290 nan 0.000 0.536 178 E N 0.257 120.446 120.200 -0.018 0.000 2.392 178 E HA 0.420 4.780 4.350 0.018 0.000 0.264 178 E C 0.354 176.893 176.600 -0.101 0.000 1.024 178 E CA -0.461 55.889 56.400 -0.083 0.000 0.903 178 E CB 0.858 30.481 29.700 -0.128 0.000 0.963 178 E HN 0.465 nan 8.360 nan 0.000 0.432 179 R N 2.422 122.801 120.500 -0.201 0.000 2.404 179 R HA 0.273 4.623 4.340 0.018 0.000 0.291 179 R C -1.341 174.702 176.300 -0.428 0.000 1.025 179 R CA -0.336 55.666 56.100 -0.164 0.000 0.991 179 R CB 0.690 30.912 30.300 -0.130 0.000 1.053 179 R HN 0.578 nan 8.270 nan 0.000 0.479 180 Y N 3.342 123.522 120.300 -0.200 0.000 2.446 180 Y HA 0.457 5.017 4.550 0.017 0.000 0.345 180 Y C -0.087 175.672 175.900 -0.234 0.000 0.984 180 Y CA -0.765 57.166 58.100 -0.282 0.000 1.058 180 Y CB 1.801 40.034 38.460 -0.378 0.000 1.220 180 Y HN 0.372 nan 8.280 nan 0.000 0.455 181 I N 4.068 124.570 120.570 -0.114 0.000 2.378 181 I HA 0.308 4.489 4.170 0.018 0.000 0.291 181 I C -1.185 174.839 176.117 -0.155 0.000 0.992 181 I CA -0.842 60.391 61.300 -0.111 0.000 1.154 181 I CB 1.676 39.620 38.000 -0.093 0.000 1.315 181 I HN 0.335 nan 8.210 nan 0.000 0.448 182 L N 6.166 127.292 121.223 -0.162 0.000 2.282 182 L HA 0.577 4.927 4.340 0.018 0.000 0.288 182 L C -0.510 176.310 176.870 -0.084 0.000 1.033 182 L CA 0.434 55.162 54.840 -0.188 0.000 0.807 182 L CB 1.575 43.507 42.059 -0.212 0.000 1.209 182 L HN 0.529 nan 8.230 nan 0.000 0.423 183 T N 3.455 117.976 114.554 -0.054 0.000 2.890 183 T HA 0.290 4.651 4.350 0.018 0.000 0.295 183 T C -0.965 173.745 174.700 0.018 0.000 0.993 183 T CA -0.342 61.751 62.100 -0.012 0.000 0.979 183 T CB 0.858 69.721 68.868 -0.010 0.000 0.967 183 T HN 0.654 nan 8.240 nan 0.000 0.441 184 D N 2.522 122.941 120.400 0.032 0.000 2.686 184 D HA -0.178 4.472 4.640 0.018 0.000 0.235 184 D C 1.282 177.635 176.300 0.087 0.000 1.160 184 D CA 2.053 56.085 54.000 0.054 0.000 0.645 184 D CB -1.242 39.586 40.800 0.047 0.000 1.039 184 D HN 1.253 nan 8.370 nan 0.000 0.423 185 G N -2.143 106.721 108.800 0.107 0.000 2.155 185 G HA2 -0.274 3.696 3.960 0.018 0.000 0.257 185 G HA3 -0.274 3.696 3.960 0.018 0.000 0.257 185 G C 0.298 175.353 174.900 0.260 0.000 0.983 185 G CA 0.326 45.553 45.100 0.211 0.000 0.676 185 G HN 0.658 nan 8.290 nan 0.000 0.528 186 V N 0.236 120.217 119.914 0.112 0.000 2.448 186 V HA 0.581 4.711 4.120 0.018 0.000 0.295 186 V C 0.578 176.602 176.094 -0.116 0.000 1.025 186 V CA -0.649 61.703 62.300 0.088 0.000 0.859 186 V CB 1.654 33.535 31.823 0.097 0.000 0.988 186 V HN 0.522 nan 8.190 nan 0.000 0.431 187 C N 7.591 126.726 119.300 -0.275 0.000 2.330 187 C HA 0.864 5.335 4.460 0.018 0.000 0.344 187 C C 0.285 175.271 174.990 -0.006 0.000 1.273 187 C CA -0.559 58.207 59.018 -0.420 0.000 1.879 187 C CB -0.071 27.072 27.740 -0.995 0.000 2.376 187 C HN 1.089 nan 8.230 nan 0.000 0.534 188 R N 4.385 124.845 120.500 -0.067 0.000 2.836 188 R HA 0.727 5.078 4.340 0.018 0.000 0.269 188 R C -1.584 174.600 176.300 -0.193 0.000 1.010 188 R CA -0.974 55.143 56.100 0.029 0.000 0.930 188 R CB 0.748 31.080 30.300 0.054 0.000 1.218 188 R HN 0.480 nan 8.270 nan 0.000 0.473 189 L N 1.889 122.976 121.223 -0.228 0.000 2.453 189 L HA 0.340 4.691 4.340 0.018 0.000 0.272 189 L C 0.251 176.952 176.870 -0.281 0.000 1.182 189 L CA 0.563 55.120 54.840 -0.472 0.000 0.858 189 L CB 0.947 42.821 42.059 -0.309 0.000 1.120 189 L HN 0.917 nan 8.230 nan 0.000 0.474 190 A N 0.000 122.626 122.820 -0.324 0.000 2.254 190 A HA 0.000 4.331 4.320 0.018 0.000 0.244 190 A CA 0.000 51.922 52.037 -0.191 0.000 0.836 190 A CB 0.000 18.895 19.000 -0.176 0.000 0.831 190 A HN 0.000 nan 8.150 nan 0.000 0.486