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 2ghu_1_B DATA FIRST_RESID 1 DATA SEQUENCE QMNYEEVIKK YRGEENFDHA AYDWRLHSGV TPVKDQKNcG SCWAFSSIGS DATA SEQUENCE VESQYAIRKN KLITLSEQEL VDcSFKNYGc NGGLINNAFE DMIELGGIcP DATA SEQUENCE DGDYPYVSDA PNLcNIDRcT EKYGIKNYLS VPDNKLKEAL RFLGPISISV DATA SEQUENCE AVSDDFAFYK EGIFDGEcGD QLNHAVMLVG FGMKEIVNPL TKKGEKHYYY DATA SEQUENCE IIKNSWGQQW GERGFINIET DESGLMRKcG LGTDAFIPLI E 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.886 176.000 -0.190 0.000 1.003 1 Q CA 0.000 55.634 55.803 -0.281 0.000 1.022 1 Q CB 0.000 28.369 28.738 -0.614 0.000 1.108 2 M N -0.111 119.444 119.600 -0.075 0.000 3.643 2 M HA 0.290 4.770 4.480 -0.000 0.000 0.321 2 M C -1.676 174.637 176.300 0.021 0.000 1.394 2 M CA -0.775 54.505 55.300 -0.034 0.000 0.893 2 M CB 1.505 34.081 32.600 -0.040 0.000 1.901 2 M HN 0.054 nan 8.290 nan 0.000 0.513 3 N N 0.721 119.438 118.700 0.028 0.000 2.469 3 N HA 0.180 4.920 4.740 -0.000 0.000 0.253 3 N C -0.186 175.372 175.510 0.081 0.000 0.970 3 N CA 0.057 53.141 53.050 0.057 0.000 0.940 3 N CB 1.078 39.582 38.487 0.029 0.000 1.128 3 N HN 0.616 nan 8.380 nan 0.000 0.503 4 Y N 4.590 124.897 120.300 0.010 0.000 2.006 4 Y HA -0.305 4.245 4.550 -0.000 0.000 0.266 4 Y C 1.506 177.425 175.900 0.031 0.000 1.133 4 Y CA 2.305 60.418 58.100 0.021 0.000 1.098 4 Y CB -0.191 38.279 38.460 0.017 0.000 0.969 4 Y HN 0.603 nan 8.280 nan 0.000 0.482 5 E N 0.320 120.481 120.200 -0.065 0.000 2.197 5 E HA -0.312 4.038 4.350 -0.000 0.000 0.205 5 E C 2.161 178.668 176.600 -0.155 0.000 1.029 5 E CA 1.879 58.196 56.400 -0.137 0.000 0.828 5 E CB -0.384 29.327 29.700 0.018 0.000 0.737 5 E HN 0.724 nan 8.360 nan 0.000 0.464 6 E N 0.114 120.259 120.200 -0.092 0.000 2.077 6 E HA -0.171 4.178 4.350 -0.000 0.000 0.193 6 E C 1.808 178.352 176.600 -0.094 0.000 0.989 6 E CA 1.551 57.907 56.400 -0.072 0.000 0.800 6 E CB 0.201 29.879 29.700 -0.036 0.000 0.746 6 E HN 0.193 nan 8.360 nan 0.000 0.452 7 V N 0.785 120.634 119.914 -0.109 0.000 2.649 7 V HA -0.144 3.976 4.120 -0.000 0.000 0.248 7 V C 2.322 178.382 176.094 -0.057 0.000 1.054 7 V CA 0.896 63.167 62.300 -0.048 0.000 1.073 7 V CB -0.284 31.550 31.823 0.019 0.000 0.699 7 V HN 0.287 nan 8.190 nan 0.000 0.463 8 I N 0.110 120.499 120.570 -0.301 0.000 2.423 8 I HA -0.167 4.003 4.170 -0.000 0.000 0.254 8 I C 2.338 178.360 176.117 -0.157 0.000 1.151 8 I CA 1.658 62.775 61.300 -0.305 0.000 1.421 8 I CB -0.367 37.234 38.000 -0.664 0.000 1.079 8 I HN 0.089 nan 8.210 nan 0.000 0.431 9 K N 0.872 121.182 120.400 -0.150 0.000 2.025 9 K HA -0.121 4.199 4.320 -0.000 0.000 0.207 9 K C 1.941 178.469 176.600 -0.120 0.000 1.049 9 K CA 1.391 57.603 56.287 -0.125 0.000 0.933 9 K CB -0.324 32.114 32.500 -0.104 0.000 0.714 9 K HN 0.401 nan 8.250 nan 0.000 0.438 10 K N -0.606 119.723 120.400 -0.119 0.000 2.442 10 K HA -0.162 4.158 4.320 -0.000 0.000 0.200 10 K C 1.286 177.703 176.600 -0.304 0.000 1.045 10 K CA 1.329 57.490 56.287 -0.210 0.000 0.937 10 K CB -0.075 32.274 32.500 -0.252 0.000 0.757 10 K HN 0.252 nan 8.250 nan 0.000 0.474 11 Y N -1.360 118.858 120.300 -0.137 0.000 2.441 11 Y HA 0.181 4.731 4.550 -0.000 0.000 0.266 11 Y C 2.145 177.876 175.900 -0.282 0.000 1.093 11 Y CA -0.464 57.560 58.100 -0.125 0.000 1.246 11 Y CB 0.630 39.067 38.460 -0.039 0.000 1.262 11 Y HN -0.111 nan 8.280 nan 0.000 0.518 12 R N -0.099 120.231 120.500 -0.284 0.000 2.013 12 R HA 0.474 4.814 4.340 -0.000 0.000 0.198 12 R C 1.022 177.084 176.300 -0.397 0.000 1.407 12 R CA 1.205 56.873 56.100 -0.721 0.000 1.140 12 R CB 0.157 29.898 30.300 -0.932 0.000 1.011 12 R HN 0.305 nan 8.270 nan 0.000 0.472 13 G N 0.439 109.090 108.800 -0.249 0.000 2.513 13 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.227 13 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.227 13 G C -0.234 174.605 174.900 -0.101 0.000 1.176 13 G CA 0.085 45.099 45.100 -0.143 0.000 0.967 13 G HN 0.383 nan 8.290 nan 0.000 0.587 14 E N 1.261 121.425 120.200 -0.060 0.000 2.548 14 E HA 0.147 4.497 4.350 -0.000 0.000 0.206 14 E C 0.771 177.375 176.600 0.007 0.000 1.005 14 E CA 0.156 56.545 56.400 -0.018 0.000 0.951 14 E CB 0.679 30.372 29.700 -0.012 0.000 1.035 14 E HN 0.630 nan 8.360 nan 0.000 0.470 15 E N 2.151 122.345 120.200 -0.009 0.000 2.220 15 E HA -0.001 4.349 4.350 -0.000 0.000 0.272 15 E C -0.105 176.591 176.600 0.160 0.000 1.099 15 E CA -0.132 56.296 56.400 0.047 0.000 0.907 15 E CB 0.303 30.012 29.700 0.015 0.000 1.022 15 E HN -0.069 nan 8.360 nan 0.000 0.428 16 N N 3.148 121.941 118.700 0.156 0.000 2.424 16 N HA 0.222 4.962 4.740 -0.000 0.000 0.257 16 N C -0.555 175.140 175.510 0.309 0.000 1.250 16 N CA 0.127 53.289 53.050 0.187 0.000 0.946 16 N CB 0.577 39.099 38.487 0.059 0.000 1.175 16 N HN 0.395 nan 8.380 nan 0.000 0.477 17 F N -1.565 118.519 119.950 0.223 0.000 2.629 17 F HA 0.380 4.907 4.527 -0.000 0.000 0.316 17 F C -0.280 175.624 175.800 0.173 0.000 1.081 17 F CA -1.331 56.755 58.000 0.142 0.000 0.954 17 F CB 0.635 39.650 39.000 0.025 0.000 1.337 17 F HN 0.142 nan 8.300 nan 0.000 0.474 18 D N 1.116 121.752 120.400 0.394 0.000 2.358 18 D HA 0.050 4.690 4.640 -0.000 0.000 0.258 18 D C 0.412 177.025 176.300 0.522 0.000 1.223 18 D CA 0.542 54.745 54.000 0.338 0.000 0.886 18 D CB 0.330 41.285 40.800 0.258 0.000 1.120 18 D HN 0.713 nan 8.370 nan 0.000 0.482 19 H N 2.236 121.446 119.070 0.233 0.000 2.555 19 H HA 0.128 4.684 4.556 -0.000 0.000 0.269 19 H C 1.664 177.226 175.328 0.390 0.000 0.988 19 H CA 0.915 57.121 56.048 0.263 0.000 1.178 19 H CB 0.557 30.307 29.762 -0.020 0.000 1.373 19 H HN 0.511 nan 8.280 nan 0.000 0.588 20 A N 0.223 123.351 122.820 0.512 0.000 1.854 20 A HA 0.433 4.753 4.320 -0.000 0.000 0.214 20 A C 1.128 178.986 177.584 0.456 0.000 1.192 20 A CA 1.112 53.424 52.037 0.458 0.000 0.611 20 A CB -0.103 19.041 19.000 0.239 0.000 0.832 20 A HN 0.360 nan 8.150 nan 0.000 0.442 21 A N -2.858 120.184 122.820 0.371 0.000 2.594 21 A HA 0.589 4.909 4.320 -0.000 0.000 0.296 21 A C -1.645 175.735 177.584 -0.341 0.000 1.061 21 A CA -0.267 51.740 52.037 -0.050 0.000 0.689 21 A CB 0.762 19.685 19.000 -0.128 0.000 1.280 21 A HN 0.934 nan 8.150 nan 0.000 0.406 22 Y N 1.158 120.757 120.300 -1.168 0.000 2.390 22 Y HA 0.542 5.092 4.550 -0.000 0.000 0.324 22 Y C -1.754 173.669 175.900 -0.794 0.000 1.151 22 Y CA -0.867 56.683 58.100 -0.917 0.000 1.053 22 Y CB 1.991 39.868 38.460 -0.971 0.000 1.277 22 Y HN 0.679 nan 8.280 nan 0.000 0.432 23 D N 4.761 124.559 120.400 -1.004 0.000 2.446 23 D HA 0.134 4.774 4.640 -0.000 0.000 0.251 23 D C 0.044 175.996 176.300 -0.579 0.000 1.137 23 D CA -0.361 53.277 54.000 -0.605 0.000 0.890 23 D CB 0.346 40.920 40.800 -0.377 0.000 1.071 23 D HN 0.738 nan 8.370 nan 0.000 0.528 24 W N 2.437 123.546 121.300 -0.320 0.000 2.359 24 W HA -0.122 4.538 4.660 -0.000 0.000 0.275 24 W C 2.241 178.702 176.519 -0.098 0.000 1.217 24 W CA 0.286 57.543 57.345 -0.146 0.000 1.196 24 W CB 0.137 29.592 29.460 -0.007 0.000 1.129 24 W HN 0.351 nan 8.180 nan 0.000 0.566 25 R N 0.033 120.553 120.500 0.034 0.000 2.091 25 R HA -0.166 4.173 4.340 -0.000 0.000 0.238 25 R C 1.281 177.523 176.300 -0.097 0.000 1.136 25 R CA 1.570 57.650 56.100 -0.034 0.000 0.959 25 R CB -0.768 29.393 30.300 -0.231 0.000 0.856 25 R HN 0.172 nan 8.270 nan 0.000 0.437 26 L N -1.878 119.202 121.223 -0.238 0.000 2.912 26 L HA 0.276 4.616 4.340 -0.000 0.000 0.240 26 L C 0.047 176.556 176.870 -0.603 0.000 1.262 26 L CA 0.582 55.207 54.840 -0.359 0.000 1.058 26 L CB 0.159 41.974 42.059 -0.407 0.000 1.383 26 L HN 0.024 nan 8.230 nan 0.000 0.512 27 H N -0.281 118.732 119.070 -0.095 0.000 2.885 27 H HA 0.218 4.774 4.556 -0.000 0.000 0.237 27 H C 0.591 176.027 175.328 0.180 0.000 1.229 27 H CA 0.223 56.251 56.048 -0.033 0.000 0.947 27 H CB 0.805 30.405 29.762 -0.269 0.000 2.223 27 H HN 0.377 nan 8.280 nan 0.000 0.628 28 S N 0.409 116.220 115.700 0.184 0.000 3.559 28 S HA -0.179 4.291 4.470 -0.000 0.000 0.369 28 S C 1.231 175.986 174.600 0.258 0.000 0.987 28 S CA 0.853 59.163 58.200 0.182 0.000 1.187 28 S CB -1.362 61.930 63.200 0.153 0.000 0.914 28 S HN 0.813 nan 8.310 nan 0.000 0.480 29 G N -0.473 108.529 108.800 0.336 0.000 3.342 29 G HA2 0.484 4.444 3.960 -0.000 0.000 0.252 29 G HA3 0.484 4.444 3.960 -0.000 0.000 0.252 29 G C -0.246 174.737 174.900 0.140 0.000 1.011 29 G CA 0.568 45.825 45.100 0.262 0.000 0.869 29 G HN 0.833 nan 8.290 nan 0.000 0.514 30 V N 1.897 121.912 119.914 0.168 0.000 2.623 30 V HA 0.470 4.590 4.120 -0.000 0.000 0.304 30 V C 0.253 176.424 176.094 0.128 0.000 1.054 30 V CA -0.801 61.592 62.300 0.155 0.000 0.882 30 V CB 1.370 33.342 31.823 0.249 0.000 1.002 30 V HN 0.297 nan 8.190 nan 0.000 0.424 31 T N 3.209 117.812 114.554 0.081 0.000 2.847 31 T HA 0.561 4.910 4.350 -0.000 0.000 0.279 31 T C -2.481 172.265 174.700 0.077 0.000 0.984 31 T CA -1.813 60.320 62.100 0.055 0.000 0.988 31 T CB 0.947 69.815 68.868 0.001 0.000 1.040 31 T HN 0.436 nan 8.240 nan 0.000 0.528 32 P HA 0.119 nan 4.420 nan 0.000 0.268 32 P C -0.050 177.268 177.300 0.029 0.000 1.189 32 P CA -0.434 62.708 63.100 0.069 0.000 0.771 32 P CB 0.164 31.889 31.700 0.041 0.000 0.822 33 V N 0.415 120.338 119.914 0.015 0.000 2.785 33 V HA 0.441 4.561 4.120 -0.000 0.000 0.300 33 V C -0.173 175.904 176.094 -0.029 0.000 1.062 33 V CA -0.176 62.080 62.300 -0.074 0.000 1.029 33 V CB 0.923 32.646 31.823 -0.166 0.000 1.024 33 V HN 0.392 nan 8.190 nan 0.000 0.477 34 K N 2.095 122.469 120.400 -0.044 0.000 2.331 34 K HA 0.513 4.833 4.320 -0.000 0.000 0.238 34 K C -1.317 175.213 176.600 -0.117 0.000 1.058 34 K CA -0.849 55.436 56.287 -0.004 0.000 0.871 34 K CB 1.561 34.145 32.500 0.140 0.000 1.292 34 K HN 0.820 nan 8.250 nan 0.000 0.470 35 D N 1.771 122.103 120.400 -0.114 0.000 2.481 35 D HA 0.023 4.663 4.640 -0.000 0.000 0.246 35 D C 0.270 176.375 176.300 -0.325 0.000 1.109 35 D CA -0.169 53.731 54.000 -0.166 0.000 0.845 35 D CB 1.572 42.370 40.800 -0.003 0.000 1.160 35 D HN 0.604 nan 8.370 nan 0.000 0.534 36 Q N 2.954 122.388 119.800 -0.609 0.000 2.435 36 Q HA -0.035 4.305 4.340 -0.000 0.000 0.207 36 Q C 0.146 176.208 176.000 0.104 0.000 0.956 36 Q CA 0.358 55.812 55.803 -0.581 0.000 0.917 36 Q CB 0.226 28.525 28.738 -0.731 0.000 0.997 36 Q HN 0.292 nan 8.270 nan 0.000 0.497 37 K N 0.844 121.257 120.400 0.021 0.000 1.614 37 K HA -0.263 4.057 4.320 -0.000 0.000 0.598 37 K C 0.095 176.678 176.600 -0.029 0.000 1.905 37 K CA 1.613 57.906 56.287 0.010 0.000 0.893 37 K CB -1.709 30.811 32.500 0.033 0.000 1.564 37 K HN 0.732 nan 8.250 nan 0.000 0.601 38 N N 0.347 119.025 118.700 -0.037 0.000 2.410 38 N HA 0.195 4.935 4.740 -0.000 0.000 0.231 38 N C 0.212 175.717 175.510 -0.008 0.000 1.172 38 N CA -0.258 52.765 53.050 -0.044 0.000 0.849 38 N CB -0.044 38.412 38.487 -0.050 0.000 1.116 38 N HN 0.437 nan 8.380 nan 0.000 0.485 39 c N 0.779 119.400 118.600 0.034 0.000 2.345 39 c HA 0.633 5.203 4.570 -0.000 0.000 0.323 39 c C 1.052 175.221 174.090 0.131 0.000 1.276 39 c CA -0.569 55.813 56.329 0.088 0.000 1.543 39 c CB -0.111 42.469 42.510 0.117 0.000 2.211 39 c HN 0.486 nan 8.230 nan 0.000 0.493 40 G N 4.607 113.494 108.800 0.144 0.000 2.716 40 G HA2 0.396 4.356 3.960 -0.000 0.000 0.296 40 G HA3 0.396 4.356 3.960 -0.000 0.000 0.296 40 G C 0.576 175.643 174.900 0.279 0.000 0.811 40 G CA 0.277 45.487 45.100 0.183 0.000 1.758 40 G HN 1.371 nan 8.290 nan 0.000 0.512 41 S N -0.046 115.775 115.700 0.202 0.000 2.902 41 S HA 0.050 4.520 4.470 -0.000 0.000 0.250 41 S C 1.677 176.153 174.600 -0.206 0.000 1.046 41 S CA -0.080 58.135 58.200 0.024 0.000 1.069 41 S CB -0.746 62.498 63.200 0.074 0.000 0.967 41 S HN 0.543 nan 8.310 nan 0.000 0.530 42 C N 1.698 120.993 119.300 -0.008 0.000 2.367 42 C HA -0.167 4.293 4.460 -0.000 0.000 0.276 42 C C 2.897 177.762 174.990 -0.208 0.000 1.195 42 C CA 1.211 60.158 59.018 -0.118 0.000 1.756 42 C CB -2.078 25.581 27.740 -0.135 0.000 2.046 42 C HN 0.931 nan 8.230 nan 0.000 0.453 43 W N 3.147 124.378 121.300 -0.115 0.000 2.277 43 W HA -0.271 4.389 4.660 -0.000 0.000 0.327 43 W C 2.328 178.721 176.519 -0.209 0.000 1.284 43 W CA 2.059 59.293 57.345 -0.184 0.000 1.277 43 W CB -1.950 27.412 29.460 -0.164 0.000 1.141 43 W HN 0.455 nan 8.180 nan 0.000 0.482 44 A N 1.384 123.417 122.820 -1.312 0.000 1.841 44 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 44 A C 1.971 179.142 177.584 -0.689 0.000 1.199 44 A CA 2.341 53.656 52.037 -1.204 0.000 0.621 44 A CB -1.644 16.380 19.000 -1.626 0.000 0.835 44 A HN 0.244 nan 8.150 nan 0.000 0.445 45 F N 0.279 119.853 119.950 -0.628 0.000 2.250 45 F HA -0.135 4.391 4.527 -0.000 0.000 0.301 45 F C 2.912 178.488 175.800 -0.373 0.000 1.077 45 F CA 1.398 59.116 58.000 -0.469 0.000 1.348 45 F CB -0.474 38.260 39.000 -0.443 0.000 1.040 45 F HN 0.273 nan 8.300 nan 0.000 0.509 46 S N -0.353 115.224 115.700 -0.204 0.000 2.348 46 S HA -0.150 4.320 4.470 -0.000 0.000 0.219 46 S C 2.433 176.915 174.600 -0.196 0.000 1.033 46 S CA 1.369 59.449 58.200 -0.201 0.000 0.974 46 S CB -0.695 62.373 63.200 -0.220 0.000 0.868 46 S HN 0.441 nan 8.310 nan 0.000 0.459 47 S N 2.642 118.158 115.700 -0.307 0.000 2.354 47 S HA -0.082 4.388 4.470 -0.000 0.000 0.219 47 S C 1.906 176.430 174.600 -0.127 0.000 1.035 47 S CA 1.346 59.305 58.200 -0.402 0.000 1.037 47 S CB -1.113 61.623 63.200 -0.773 0.000 0.956 47 S HN 0.463 nan 8.310 nan 0.000 0.428 48 I N 3.119 123.552 120.570 -0.228 0.000 2.229 48 I HA -0.191 3.979 4.170 -0.000 0.000 0.250 48 I C 2.751 178.779 176.117 -0.149 0.000 1.096 48 I CA 1.745 62.919 61.300 -0.210 0.000 1.358 48 I CB -2.212 35.557 38.000 -0.386 0.000 1.047 48 I HN 0.557 nan 8.210 nan 0.000 0.422 49 G N -0.228 108.486 108.800 -0.144 0.000 2.414 49 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.215 49 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.215 49 G C 1.778 176.659 174.900 -0.031 0.000 1.188 49 G CA 0.875 45.919 45.100 -0.094 0.000 0.783 49 G HN 0.386 nan 8.290 nan 0.000 0.537 50 S N -0.179 115.534 115.700 0.020 0.000 2.402 50 S HA -0.134 4.336 4.470 -0.000 0.000 0.233 50 S C 2.443 177.083 174.600 0.066 0.000 1.030 50 S CA 1.142 59.383 58.200 0.069 0.000 1.003 50 S CB -0.215 63.105 63.200 0.202 0.000 0.813 50 S HN 0.185 nan 8.310 nan 0.000 0.477 51 V N 1.647 121.618 119.914 0.095 0.000 2.244 51 V HA -0.161 3.959 4.120 -0.000 0.000 0.244 51 V C 2.222 178.366 176.094 0.084 0.000 1.042 51 V CA 1.665 64.027 62.300 0.104 0.000 1.006 51 V CB -0.649 31.225 31.823 0.084 0.000 0.641 51 V HN 0.499 nan 8.190 nan 0.000 0.446 52 E N 0.114 120.293 120.200 -0.035 0.000 2.187 52 E HA -0.245 4.105 4.350 -0.000 0.000 0.199 52 E C 2.329 178.942 176.600 0.021 0.000 1.004 52 E CA 1.710 58.069 56.400 -0.069 0.000 0.813 52 E CB -0.242 29.390 29.700 -0.114 0.000 0.736 52 E HN 0.523 nan 8.360 nan 0.000 0.468 53 S N 0.542 116.243 115.700 0.002 0.000 2.355 53 S HA -0.145 4.325 4.470 -0.000 0.000 0.222 53 S C 1.883 176.445 174.600 -0.063 0.000 1.031 53 S CA 0.724 58.897 58.200 -0.046 0.000 0.993 53 S CB -0.086 63.049 63.200 -0.108 0.000 0.859 53 S HN 0.212 nan 8.310 nan 0.000 0.453 54 Q N 0.241 120.027 119.800 -0.023 0.000 2.061 54 Q HA -0.125 4.215 4.340 -0.000 0.000 0.204 54 Q C 1.931 177.931 176.000 0.001 0.000 0.984 54 Q CA 1.633 57.404 55.803 -0.053 0.000 0.846 54 Q CB -0.654 28.071 28.738 -0.022 0.000 0.902 54 Q HN 0.604 nan 8.270 nan 0.000 0.421 55 Y N 0.536 120.813 120.300 -0.039 0.000 2.070 55 Y HA -0.210 4.340 4.550 -0.000 0.000 0.280 55 Y C 2.481 178.378 175.900 -0.006 0.000 1.148 55 Y CA 1.281 59.382 58.100 0.002 0.000 1.125 55 Y CB -0.968 37.505 38.460 0.021 0.000 0.975 55 Y HN 0.159 nan 8.280 nan 0.000 0.492 56 A N -0.188 122.722 122.820 0.150 0.000 2.032 56 A HA -0.185 4.134 4.320 -0.000 0.000 0.221 56 A C 2.211 179.827 177.584 0.054 0.000 1.165 56 A CA 1.970 54.059 52.037 0.087 0.000 0.645 56 A CB -0.953 18.085 19.000 0.063 0.000 0.807 56 A HN 0.509 nan 8.150 nan 0.000 0.453 57 I N -1.853 118.709 120.570 -0.014 0.000 2.490 57 I HA -0.083 4.087 4.170 -0.000 0.000 0.234 57 I C 2.645 178.759 176.117 -0.004 0.000 1.066 57 I CA 0.384 61.657 61.300 -0.045 0.000 1.405 57 I CB -0.403 37.432 38.000 -0.275 0.000 1.191 57 I HN 0.174 nan 8.210 nan 0.000 0.433 58 R N 1.652 122.123 120.500 -0.047 0.000 2.082 58 R HA -0.064 4.276 4.340 -0.000 0.000 0.228 58 R C 1.590 177.876 176.300 -0.024 0.000 1.140 58 R CA 1.232 57.318 56.100 -0.023 0.000 0.920 58 R CB -1.066 29.201 30.300 -0.056 0.000 0.828 58 R HN 0.203 nan 8.270 nan 0.000 0.430 59 K N 2.167 122.518 120.400 -0.082 0.000 2.706 59 K HA -0.015 4.305 4.320 -0.000 0.000 0.217 59 K C -0.063 176.551 176.600 0.023 0.000 1.019 59 K CA -0.186 56.067 56.287 -0.057 0.000 1.181 59 K CB -1.192 31.217 32.500 -0.152 0.000 0.940 59 K HN 0.230 nan 8.250 nan 0.000 0.491 60 N N 2.232 120.955 118.700 0.040 0.000 2.782 60 N HA -0.251 4.489 4.740 -0.000 0.000 0.274 60 N C -0.779 174.782 175.510 0.086 0.000 0.962 60 N CA 0.891 53.982 53.050 0.068 0.000 0.848 60 N CB -0.622 37.905 38.487 0.067 0.000 0.923 60 N HN 0.304 nan 8.380 nan 0.000 0.575 61 K N 0.828 121.298 120.400 0.117 0.000 2.427 61 K HA 0.435 4.755 4.320 -0.000 0.000 0.252 61 K C -1.132 175.540 176.600 0.120 0.000 0.931 61 K CA -0.949 55.421 56.287 0.137 0.000 0.793 61 K CB 0.935 33.562 32.500 0.212 0.000 1.211 61 K HN 0.217 nan 8.250 nan 0.000 0.426 62 L N 6.120 127.384 121.223 0.069 0.000 2.261 62 L HA 0.500 4.840 4.340 -0.000 0.000 0.289 62 L C -1.207 175.643 176.870 -0.034 0.000 1.059 62 L CA -0.625 54.230 54.840 0.025 0.000 0.816 62 L CB 0.601 42.672 42.059 0.021 0.000 1.191 62 L HN 0.719 nan 8.230 nan 0.000 0.431 63 I N 3.983 124.487 120.570 -0.110 0.000 2.769 63 I HA 0.541 4.711 4.170 -0.000 0.000 0.298 63 I C -0.563 175.382 176.117 -0.287 0.000 1.128 63 I CA -0.099 61.038 61.300 -0.271 0.000 1.031 63 I CB 2.572 40.244 38.000 -0.547 0.000 1.235 63 I HN 0.660 nan 8.210 nan 0.000 0.423 64 T N 5.917 120.301 114.554 -0.283 0.000 2.786 64 T HA 0.750 5.100 4.350 -0.000 0.000 0.283 64 T C -0.333 174.188 174.700 -0.299 0.000 0.992 64 T CA -0.644 61.310 62.100 -0.243 0.000 0.954 64 T CB 0.633 69.406 68.868 -0.159 0.000 0.934 64 T HN 0.492 nan 8.240 nan 0.000 0.440 65 L N 2.131 123.163 121.223 -0.318 0.000 2.387 65 L HA 0.636 4.976 4.340 -0.000 0.000 0.266 65 L C 0.885 177.571 176.870 -0.306 0.000 1.059 65 L CA -1.192 53.461 54.840 -0.313 0.000 0.801 65 L CB 1.548 43.415 42.059 -0.320 0.000 1.223 65 L HN 0.715 nan 8.230 nan 0.000 0.456 66 S N -0.331 115.199 115.700 -0.285 0.000 2.523 66 S HA 0.147 4.617 4.470 -0.000 0.000 0.275 66 S C 0.469 174.768 174.600 -0.503 0.000 1.281 66 S CA -0.372 57.616 58.200 -0.353 0.000 1.050 66 S CB 0.820 63.822 63.200 -0.330 0.000 0.937 66 S HN 0.653 nan 8.310 nan 0.000 0.492 67 E N 2.691 122.507 120.200 -0.641 0.000 2.364 67 E HA 0.044 4.393 4.350 -0.000 0.000 0.196 67 E C 1.734 178.004 176.600 -0.550 0.000 0.990 67 E CA 0.100 56.005 56.400 -0.825 0.000 0.886 67 E CB -0.030 28.708 29.700 -1.603 0.000 0.866 67 E HN 0.675 nan 8.360 nan 0.000 0.493 68 Q N 1.350 120.929 119.800 -0.368 0.000 2.124 68 Q HA -0.202 4.138 4.340 -0.000 0.000 0.202 68 Q C 1.888 177.564 176.000 -0.541 0.000 0.977 68 Q CA 1.761 57.433 55.803 -0.219 0.000 0.850 68 Q CB 0.008 28.700 28.738 -0.076 0.000 0.901 68 Q HN 0.358 nan 8.270 nan 0.000 0.429 69 E N -0.502 119.100 120.200 -0.997 0.000 2.031 69 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 69 E C 1.984 178.342 176.600 -0.402 0.000 0.994 69 E CA 1.085 56.910 56.400 -0.958 0.000 0.800 69 E CB -0.272 28.921 29.700 -0.845 0.000 0.752 69 E HN 0.449 nan 8.360 nan 0.000 0.447 70 L N 0.548 121.551 121.223 -0.367 0.000 2.043 70 L HA -0.226 4.114 4.340 -0.000 0.000 0.212 70 L C 2.583 179.428 176.870 -0.041 0.000 1.075 70 L CA 1.060 55.769 54.840 -0.218 0.000 0.752 70 L CB -0.289 41.569 42.059 -0.335 0.000 0.891 70 L HN 0.170 nan 8.230 nan 0.000 0.432 71 V N -0.194 119.646 119.914 -0.123 0.000 2.287 71 V HA -0.314 3.806 4.120 -0.000 0.000 0.248 71 V C 1.844 178.010 176.094 0.120 0.000 1.053 71 V CA 2.077 64.445 62.300 0.113 0.000 1.027 71 V CB -0.465 31.390 31.823 0.054 0.000 0.646 71 V HN 0.487 nan 8.190 nan 0.000 0.447 72 D N -1.362 119.043 120.400 0.008 0.000 2.347 72 D HA -0.023 4.616 4.640 -0.000 0.000 0.215 72 D C 1.511 177.772 176.300 -0.065 0.000 0.976 72 D CA 1.129 55.154 54.000 0.041 0.000 0.884 72 D CB 0.070 40.933 40.800 0.104 0.000 0.915 72 D HN 0.566 nan 8.370 nan 0.000 0.526 73 c N -0.970 117.483 118.600 -0.246 0.000 3.931 73 c HA 0.205 4.774 4.570 -0.000 0.000 0.378 73 c C 1.138 174.632 174.090 -0.992 0.000 1.554 73 c CA -0.765 55.163 56.329 -0.669 0.000 1.926 73 c CB -0.349 41.941 42.510 -0.367 0.000 2.837 73 c HN 0.103 nan 8.230 nan 0.000 0.701 74 S N 1.411 116.844 115.700 -0.445 0.000 2.686 74 S HA 0.237 4.707 4.470 -0.000 0.000 0.324 74 S C 0.552 174.932 174.600 -0.368 0.000 1.172 74 S CA -0.176 57.828 58.200 -0.326 0.000 1.127 74 S CB -0.527 62.651 63.200 -0.036 0.000 1.338 74 S HN 0.368 nan 8.310 nan 0.000 0.547 75 F N 3.294 123.171 119.950 -0.123 0.000 2.558 75 F HA 0.183 4.710 4.527 -0.000 0.000 0.298 75 F C 2.011 177.635 175.800 -0.293 0.000 1.119 75 F CA 0.459 58.346 58.000 -0.189 0.000 1.451 75 F CB -0.202 38.725 39.000 -0.121 0.000 1.091 75 F HN 0.511 nan 8.300 nan 0.000 0.563 76 K N 0.159 120.483 120.400 -0.127 0.000 2.569 76 K HA 0.028 4.348 4.320 -0.000 0.000 0.193 76 K C 0.020 176.376 176.600 -0.407 0.000 1.026 76 K CA 0.187 56.346 56.287 -0.214 0.000 1.093 76 K CB -0.188 32.225 32.500 -0.145 0.000 0.849 76 K HN 0.154 nan 8.250 nan 0.000 0.509 77 N N -0.877 117.499 118.700 -0.540 0.000 2.405 77 N HA 0.182 4.922 4.740 -0.000 0.000 0.285 77 N C -0.334 174.722 175.510 -0.756 0.000 1.262 77 N CA -0.522 52.059 53.050 -0.782 0.000 0.773 77 N CB 0.926 38.675 38.487 -1.229 0.000 1.490 77 N HN -0.085 nan 8.380 nan 0.000 0.486 78 Y N 0.145 120.208 120.300 -0.395 0.000 2.458 78 Y HA 0.278 4.828 4.550 -0.000 0.000 0.256 78 Y C 1.683 177.599 175.900 0.027 0.000 1.159 78 Y CA 0.497 58.517 58.100 -0.133 0.000 1.261 78 Y CB 0.097 38.492 38.460 -0.108 0.000 1.119 78 Y HN 0.845 nan 8.280 nan 0.000 0.524 79 G N -0.081 108.872 108.800 0.256 0.000 2.498 79 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.251 79 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.251 79 G C 0.840 176.031 174.900 0.486 0.000 1.170 79 G CA -0.211 45.164 45.100 0.459 0.000 0.944 79 G HN 0.216 nan 8.290 nan 0.000 0.567 80 c N 1.534 120.322 118.600 0.313 0.000 2.485 80 c HA 0.131 4.700 4.570 -0.000 0.000 0.283 80 c C 1.896 176.119 174.090 0.221 0.000 1.478 80 c CA 0.972 57.455 56.329 0.257 0.000 1.741 80 c CB -1.441 41.165 42.510 0.159 0.000 1.675 80 c HN 0.530 nan 8.230 nan 0.000 0.573 81 N N 0.747 119.577 118.700 0.217 0.000 2.279 81 N HA 0.294 5.034 4.740 -0.000 0.000 0.226 81 N C 0.786 176.372 175.510 0.127 0.000 1.126 81 N CA 0.859 53.988 53.050 0.133 0.000 0.846 81 N CB 0.330 38.865 38.487 0.080 0.000 1.050 81 N HN 0.613 nan 8.380 nan 0.000 0.502 82 G N -0.945 107.998 108.800 0.238 0.000 2.712 82 G HA2 0.235 4.195 3.960 -0.000 0.000 0.683 82 G HA3 0.235 4.195 3.960 -0.000 0.000 0.683 82 G C -0.265 174.484 174.900 -0.252 0.000 1.320 82 G CA -0.599 44.594 45.100 0.156 0.000 0.847 82 G HN 0.571 nan 8.290 nan 0.000 0.553 83 G N -1.619 106.849 108.800 -0.553 0.000 2.342 83 G HA2 0.644 4.604 3.960 -0.000 0.000 0.297 83 G HA3 0.644 4.604 3.960 -0.000 0.000 0.297 83 G C -1.647 172.962 174.900 -0.486 0.000 1.313 83 G CA -0.383 44.155 45.100 -0.937 0.000 0.830 83 G HN 1.268 nan 8.290 nan 0.000 0.506 84 L N 0.606 121.579 121.223 -0.417 0.000 2.330 84 L HA 0.565 4.905 4.340 -0.000 0.000 0.271 84 L C 1.754 178.483 176.870 -0.236 0.000 1.013 84 L CA -0.763 53.945 54.840 -0.220 0.000 0.816 84 L CB 1.253 43.196 42.059 -0.194 0.000 1.287 84 L HN 0.680 nan 8.230 nan 0.000 0.435 85 I N 1.758 122.176 120.570 -0.253 0.000 2.072 85 I HA -0.311 3.859 4.170 -0.000 0.000 0.235 85 I C 2.136 177.766 176.117 -0.811 0.000 1.058 85 I CA 1.465 62.477 61.300 -0.481 0.000 1.320 85 I CB -0.078 37.720 38.000 -0.337 0.000 1.047 85 I HN 0.825 nan 8.210 nan 0.000 0.397 86 N N 1.177 119.279 118.700 -0.998 0.000 2.192 86 N HA -0.257 4.483 4.740 -0.000 0.000 0.188 86 N C 1.321 176.509 175.510 -0.537 0.000 1.013 86 N CA 1.690 54.113 53.050 -1.045 0.000 0.863 86 N CB -0.958 36.877 38.487 -1.086 0.000 0.990 86 N HN 0.377 nan 8.380 nan 0.000 0.430 87 N N 1.063 119.528 118.700 -0.391 0.000 2.309 87 N HA 0.038 4.778 4.740 -0.000 0.000 0.182 87 N C 1.734 177.102 175.510 -0.236 0.000 1.018 87 N CA 1.126 54.019 53.050 -0.261 0.000 0.876 87 N CB -0.301 38.022 38.487 -0.275 0.000 0.972 87 N HN 0.475 nan 8.380 nan 0.000 0.434 88 A N 0.530 123.181 122.820 -0.281 0.000 1.840 88 A HA -0.045 4.275 4.320 -0.000 0.000 0.214 88 A C 1.828 179.341 177.584 -0.119 0.000 1.198 88 A CA 0.838 52.792 52.037 -0.139 0.000 0.608 88 A CB -0.906 18.003 19.000 -0.151 0.000 0.839 88 A HN 0.107 nan 8.150 nan 0.000 0.443 89 F N 0.328 120.110 119.950 -0.280 0.000 2.087 89 F HA -0.203 4.324 4.527 -0.000 0.000 0.299 89 F C 2.307 178.023 175.800 -0.140 0.000 1.100 89 F CA 1.692 59.512 58.000 -0.299 0.000 1.226 89 F CB -1.205 37.337 39.000 -0.763 0.000 0.983 89 F HN 0.270 nan 8.300 nan 0.000 0.479 90 E N 0.585 120.818 120.200 0.054 0.000 2.019 90 E HA -0.251 4.099 4.350 -0.000 0.000 0.208 90 E C 1.839 178.478 176.600 0.064 0.000 1.030 90 E CA 2.140 58.605 56.400 0.108 0.000 0.856 90 E CB -0.617 29.110 29.700 0.044 0.000 0.781 90 E HN 0.351 nan 8.360 nan 0.000 0.471 91 D N -0.839 119.563 120.400 0.003 0.000 2.203 91 D HA -0.203 4.437 4.640 -0.000 0.000 0.199 91 D C 1.894 178.193 176.300 -0.000 0.000 0.997 91 D CA 1.169 55.156 54.000 -0.021 0.000 0.863 91 D CB -0.050 40.700 40.800 -0.083 0.000 0.928 91 D HN 0.212 nan 8.370 nan 0.000 0.458 92 M N -0.274 119.348 119.600 0.036 0.000 2.065 92 M HA -0.153 4.327 4.480 -0.000 0.000 0.259 92 M C 2.159 178.493 176.300 0.057 0.000 1.069 92 M CA 1.289 56.619 55.300 0.050 0.000 1.110 92 M CB -0.322 32.344 32.600 0.110 0.000 1.328 92 M HN 0.109 nan 8.290 nan 0.000 0.405 93 I N -0.039 120.581 120.570 0.083 0.000 2.127 93 I HA -0.302 3.868 4.170 -0.000 0.000 0.241 93 I C 2.334 178.482 176.117 0.052 0.000 1.075 93 I CA 1.321 62.667 61.300 0.075 0.000 1.334 93 I CB -0.670 37.391 38.000 0.101 0.000 1.040 93 I HN 0.320 nan 8.210 nan 0.000 0.405 94 E N 0.603 120.831 120.200 0.046 0.000 2.267 94 E HA -0.190 4.159 4.350 -0.000 0.000 0.197 94 E C 2.130 178.746 176.600 0.026 0.000 0.998 94 E CA 1.206 57.627 56.400 0.036 0.000 0.830 94 E CB -0.114 29.605 29.700 0.032 0.000 0.751 94 E HN 0.543 nan 8.360 nan 0.000 0.491 95 L N -0.860 120.373 121.223 0.017 0.000 2.554 95 L HA 0.163 4.502 4.340 -0.000 0.000 0.225 95 L C 1.018 177.902 176.870 0.023 0.000 1.104 95 L CA 0.335 55.182 54.840 0.011 0.000 0.866 95 L CB 0.282 42.333 42.059 -0.013 0.000 1.047 95 L HN 0.091 nan 8.230 nan 0.000 0.468 96 G N 0.685 109.503 108.800 0.031 0.000 2.385 96 G HA2 0.069 4.029 3.960 -0.000 0.000 0.294 96 G HA3 0.069 4.029 3.960 -0.000 0.000 0.294 96 G C 0.526 175.448 174.900 0.038 0.000 1.070 96 G CA 0.165 45.285 45.100 0.034 0.000 1.172 96 G HN 0.786 nan 8.290 nan 0.000 0.516 97 G N -1.489 107.340 108.800 0.049 0.000 2.712 97 G HA2 0.244 4.204 3.960 -0.000 0.000 0.686 97 G HA3 0.244 4.204 3.960 -0.000 0.000 0.686 97 G C -0.520 174.408 174.900 0.046 0.000 1.321 97 G CA -0.165 44.971 45.100 0.061 0.000 0.813 97 G HN 1.349 nan 8.290 nan 0.000 0.599 98 I N 0.376 120.974 120.570 0.048 0.000 2.603 98 I HA 0.518 4.688 4.170 -0.000 0.000 0.300 98 I C 1.166 177.316 176.117 0.054 0.000 1.017 98 I CA -0.550 60.755 61.300 0.008 0.000 1.098 98 I CB 1.733 39.687 38.000 -0.077 0.000 1.279 98 I HN 0.840 nan 8.210 nan 0.000 0.437 99 c N 5.146 123.782 118.600 0.060 0.000 2.745 99 c HA 0.230 4.800 4.570 -0.000 0.000 0.387 99 c C -2.060 172.038 174.090 0.013 0.000 1.312 99 c CA -0.260 56.130 56.329 0.102 0.000 2.204 99 c CB -0.368 42.266 42.510 0.206 0.000 2.686 99 c HN 0.490 nan 8.230 nan 0.000 0.705 100 P HA 0.157 nan 4.420 nan 0.000 0.278 100 P C 0.175 177.432 177.300 -0.072 0.000 1.238 100 P CA 0.109 63.141 63.100 -0.113 0.000 0.794 100 P CB 0.536 32.174 31.700 -0.104 0.000 0.955 101 D N 2.656 122.976 120.400 -0.134 0.000 2.200 101 D HA -0.223 4.417 4.640 -0.000 0.000 0.192 101 D C 2.089 178.375 176.300 -0.024 0.000 1.008 101 D CA 2.517 56.455 54.000 -0.103 0.000 0.872 101 D CB -0.613 40.110 40.800 -0.129 0.000 0.923 101 D HN 0.525 nan 8.370 nan 0.000 0.447 102 G N -0.406 108.378 108.800 -0.026 0.000 2.418 102 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.217 102 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.217 102 G C 1.354 176.272 174.900 0.031 0.000 1.158 102 G CA 0.991 46.094 45.100 0.004 0.000 0.771 102 G HN 0.274 nan 8.290 nan 0.000 0.545 103 D N -1.411 119.015 120.400 0.043 0.000 2.234 103 D HA -0.000 4.640 4.640 -0.000 0.000 0.205 103 D C 0.043 176.395 176.300 0.085 0.000 0.962 103 D CA 0.519 54.548 54.000 0.050 0.000 0.855 103 D CB 0.248 41.078 40.800 0.049 0.000 0.951 103 D HN 0.443 nan 8.370 nan 0.000 0.500 104 Y N 1.706 121.992 120.300 -0.023 0.000 2.584 104 Y HA 0.211 4.761 4.550 -0.000 0.000 0.358 104 Y C -2.402 173.489 175.900 -0.016 0.000 1.028 104 Y CA -2.317 55.771 58.100 -0.020 0.000 1.148 104 Y CB 1.481 39.922 38.460 -0.033 0.000 1.126 104 Y HN -0.179 nan 8.280 nan 0.000 0.658 105 P HA -0.106 nan 4.420 nan 0.000 0.269 105 P C -0.756 176.665 177.300 0.201 0.000 1.209 105 P CA 0.248 63.443 63.100 0.158 0.000 0.776 105 P CB 1.169 32.936 31.700 0.111 0.000 0.876 106 Y N 2.933 123.241 120.300 0.014 0.000 2.397 106 Y HA 0.209 4.758 4.550 -0.000 0.000 0.335 106 Y C 1.143 177.074 175.900 0.051 0.000 1.213 106 Y CA 0.158 58.268 58.100 0.017 0.000 1.391 106 Y CB 0.547 39.044 38.460 0.062 0.000 1.293 106 Y HN 0.225 nan 8.280 nan 0.000 0.557 107 V N 0.993 120.663 119.914 -0.407 0.000 3.486 107 V HA 0.234 4.354 4.120 -0.000 0.000 0.335 107 V C 0.398 176.177 176.094 -0.524 0.000 1.506 107 V CA 0.158 62.256 62.300 -0.337 0.000 1.206 107 V CB -1.125 30.626 31.823 -0.120 0.000 1.049 107 V HN 1.163 nan 8.190 nan 0.000 0.502 108 S N 2.367 117.352 115.700 -1.192 0.000 3.917 108 S HA -0.437 4.033 4.470 -0.000 0.000 0.601 108 S C 1.146 175.590 174.600 -0.259 0.000 2.206 108 S CA 1.982 59.716 58.200 -0.778 0.000 4.167 108 S CB -2.029 60.909 63.200 -0.438 0.000 0.372 108 S HN 1.655 nan 8.310 nan 0.000 0.766 109 D N 2.741 123.065 120.400 -0.125 0.000 2.351 109 D HA 0.252 4.891 4.640 -0.000 0.000 0.216 109 D C 0.899 177.177 176.300 -0.035 0.000 0.968 109 D CA 1.074 55.050 54.000 -0.040 0.000 0.899 109 D CB -1.170 39.619 40.800 -0.018 0.000 0.907 109 D HN 1.199 nan 8.370 nan 0.000 0.514 110 A N 1.783 124.563 122.820 -0.066 0.000 2.540 110 A HA 0.301 4.621 4.320 -0.000 0.000 0.239 110 A C -1.836 175.741 177.584 -0.011 0.000 1.061 110 A CA -0.871 51.143 52.037 -0.038 0.000 0.758 110 A CB -0.333 18.637 19.000 -0.050 0.000 0.991 110 A HN 0.201 nan 8.150 nan 0.000 0.502 111 P HA 0.080 nan 4.420 nan 0.000 0.268 111 P C -0.865 176.454 177.300 0.032 0.000 1.204 111 P CA -0.075 63.041 63.100 0.027 0.000 0.768 111 P CB 0.576 32.291 31.700 0.025 0.000 0.842 112 N N 3.130 121.863 118.700 0.055 0.000 2.455 112 N HA 0.202 4.942 4.740 -0.000 0.000 0.285 112 N C -0.923 174.647 175.510 0.101 0.000 1.080 112 N CA -0.477 52.617 53.050 0.073 0.000 0.932 112 N CB 1.523 40.063 38.487 0.087 0.000 1.610 112 N HN 0.277 nan 8.380 nan 0.000 0.493 113 L N 2.217 123.493 121.223 0.088 0.000 2.367 113 L HA 0.263 4.603 4.340 -0.000 0.000 0.275 113 L C 1.131 178.082 176.870 0.135 0.000 1.129 113 L CA -0.586 54.313 54.840 0.098 0.000 0.839 113 L CB 0.761 42.857 42.059 0.061 0.000 1.133 113 L HN 0.525 nan 8.230 nan 0.000 0.453 114 c N 4.641 123.339 118.600 0.163 0.000 2.633 114 c HA 0.130 4.700 4.570 -0.000 0.000 0.415 114 c C 0.513 174.687 174.090 0.140 0.000 1.393 114 c CA -0.160 56.287 56.329 0.197 0.000 1.700 114 c CB -0.629 41.979 42.510 0.163 0.000 2.541 114 c HN 0.871 nan 8.230 nan 0.000 0.603 115 N N 5.054 123.832 118.700 0.130 0.000 2.707 115 N HA 0.160 4.900 4.740 -0.000 0.000 0.249 115 N C 0.663 176.191 175.510 0.029 0.000 1.299 115 N CA -0.602 52.455 53.050 0.012 0.000 0.769 115 N CB 0.416 38.832 38.487 -0.118 0.000 1.236 115 N HN 0.777 nan 8.380 nan 0.000 0.524 116 I N -2.056 118.565 120.570 0.084 0.000 2.623 116 I HA -0.074 4.096 4.170 -0.000 0.000 0.261 116 I C -0.165 175.982 176.117 0.049 0.000 1.204 116 I CA 1.261 62.617 61.300 0.093 0.000 1.444 116 I CB 0.085 38.126 38.000 0.068 0.000 1.094 116 I HN 0.020 nan 8.210 nan 0.000 0.451 117 D N 1.519 121.923 120.400 0.006 0.000 2.352 117 D HA 0.066 4.705 4.640 -0.000 0.000 0.236 117 D C 1.688 177.962 176.300 -0.043 0.000 1.148 117 D CA 0.152 54.146 54.000 -0.009 0.000 0.844 117 D CB -0.089 40.705 40.800 -0.011 0.000 0.933 117 D HN 0.425 nan 8.370 nan 0.000 0.507 118 R N -0.096 120.352 120.500 -0.086 0.000 2.280 118 R HA 0.019 4.359 4.340 -0.000 0.000 0.207 118 R C 0.882 177.153 176.300 -0.048 0.000 1.043 118 R CA 0.394 56.408 56.100 -0.144 0.000 1.006 118 R CB -0.062 30.009 30.300 -0.382 0.000 0.885 118 R HN 0.329 nan 8.270 nan 0.000 0.467 119 c N -4.110 114.493 118.600 0.005 0.000 3.318 119 c HA 0.605 5.175 4.570 -0.000 0.000 0.329 119 c C 1.313 175.422 174.090 0.032 0.000 1.449 119 c CA -0.718 55.630 56.329 0.033 0.000 1.397 119 c CB 1.845 44.400 42.510 0.074 0.000 1.810 119 c HN 0.144 nan 8.230 nan 0.000 0.449 120 T N -1.432 113.145 114.554 0.038 0.000 3.019 120 T HA 0.232 4.582 4.350 -0.000 0.000 0.247 120 T C 0.126 174.838 174.700 0.020 0.000 0.992 120 T CA 0.314 62.428 62.100 0.024 0.000 1.036 120 T CB -0.118 68.761 68.868 0.017 0.000 1.063 120 T HN 0.729 nan 8.240 nan 0.000 0.476 121 E N 2.351 122.579 120.200 0.046 0.000 2.167 121 E HA 0.373 4.723 4.350 -0.000 0.000 0.284 121 E C -0.724 175.918 176.600 0.070 0.000 1.016 121 E CA 0.047 56.456 56.400 0.015 0.000 0.817 121 E CB 1.063 30.820 29.700 0.096 0.000 1.080 121 E HN 0.368 nan 8.360 nan 0.000 0.397 122 K N 3.593 123.968 120.400 -0.041 0.000 2.450 122 K HA 0.301 4.620 4.320 -0.000 0.000 0.257 122 K C -0.906 175.677 176.600 -0.028 0.000 0.953 122 K CA -0.558 55.765 56.287 0.061 0.000 0.844 122 K CB 1.329 33.851 32.500 0.038 0.000 1.103 122 K HN 0.390 nan 8.250 nan 0.000 0.429 123 Y N 0.580 120.864 120.300 -0.027 0.000 2.313 123 Y HA 0.467 5.017 4.550 -0.000 0.000 0.332 123 Y C 1.073 176.988 175.900 0.025 0.000 1.071 123 Y CA -0.573 57.525 58.100 -0.005 0.000 1.169 123 Y CB 1.727 40.003 38.460 -0.308 0.000 1.192 123 Y HN 0.696 nan 8.280 nan 0.000 0.487 124 G N 2.346 111.288 108.800 0.237 0.000 3.176 124 G HA2 0.728 4.688 3.960 -0.000 0.000 0.272 124 G HA3 0.728 4.688 3.960 -0.000 0.000 0.272 124 G C -1.394 173.628 174.900 0.204 0.000 1.349 124 G CA -1.070 44.130 45.100 0.167 0.000 0.953 124 G HN 0.699 nan 8.290 nan 0.000 0.559 125 I N -2.543 118.103 120.570 0.127 0.000 2.646 125 I HA 0.611 4.781 4.170 -0.000 0.000 0.299 125 I C 0.863 177.011 176.117 0.052 0.000 1.036 125 I CA -1.018 60.337 61.300 0.091 0.000 1.074 125 I CB 2.831 40.857 38.000 0.044 0.000 1.258 125 I HN 0.596 nan 8.210 nan 0.000 0.430 126 K N 2.548 122.962 120.400 0.022 0.000 2.103 126 K HA 0.021 4.340 4.320 -0.000 0.000 0.204 126 K C 0.424 177.028 176.600 0.006 0.000 1.052 126 K CA 1.268 57.560 56.287 0.009 0.000 0.945 126 K CB 0.163 32.658 32.500 -0.008 0.000 0.722 126 K HN 0.879 nan 8.250 nan 0.000 0.443 127 N N -2.380 116.319 118.700 -0.000 0.000 3.405 127 N HA 0.092 4.832 4.740 -0.000 0.000 0.292 127 N C -2.218 173.286 175.510 -0.011 0.000 1.456 127 N CA -0.684 52.358 53.050 -0.013 0.000 0.861 127 N CB 0.598 39.044 38.487 -0.069 0.000 1.643 127 N HN 0.019 nan 8.380 nan 0.000 0.474 128 Y N 0.115 120.342 120.300 -0.122 0.000 2.441 128 Y HA 0.617 5.167 4.550 -0.000 0.000 0.334 128 Y C -1.560 174.341 175.900 0.002 0.000 1.061 128 Y CA -1.089 56.898 58.100 -0.189 0.000 1.032 128 Y CB 0.586 38.761 38.460 -0.476 0.000 1.266 128 Y HN 0.643 nan 8.280 nan 0.000 0.441 129 L N 2.849 124.140 121.223 0.113 0.000 2.454 129 L HA 0.708 5.048 4.340 -0.000 0.000 0.256 129 L C -0.194 176.861 176.870 0.308 0.000 1.136 129 L CA -0.612 54.307 54.840 0.131 0.000 0.804 129 L CB 1.698 43.839 42.059 0.136 0.000 1.181 129 L HN 0.861 nan 8.230 nan 0.000 0.469 130 S N 2.369 118.173 115.700 0.173 0.000 2.622 130 S HA 0.251 4.721 4.470 -0.000 0.000 0.283 130 S C -0.707 173.793 174.600 -0.168 0.000 1.197 130 S CA -0.589 57.587 58.200 -0.040 0.000 1.146 130 S CB 0.800 64.008 63.200 0.014 0.000 1.007 130 S HN 0.559 nan 8.310 nan 0.000 0.478 131 V N 6.654 126.428 119.914 -0.233 0.000 2.763 131 V HA 0.372 4.491 4.120 -0.000 0.000 0.306 131 V C -2.254 173.600 176.094 -0.400 0.000 1.059 131 V CA -1.486 60.588 62.300 -0.377 0.000 1.138 131 V CB 0.462 32.103 31.823 -0.303 0.000 0.940 131 V HN 0.703 nan 8.190 nan 0.000 0.489 132 P HA 0.053 nan 4.420 nan 0.000 0.264 132 P C 0.489 177.659 177.300 -0.216 0.000 1.183 132 P CA 0.212 63.128 63.100 -0.307 0.000 0.763 132 P CB 0.359 31.863 31.700 -0.328 0.000 0.807 133 D N 1.937 122.256 120.400 -0.136 0.000 2.228 133 D HA -0.175 4.465 4.640 -0.000 0.000 0.203 133 D C 0.203 176.471 176.300 -0.053 0.000 0.988 133 D CA 1.303 55.251 54.000 -0.086 0.000 0.864 133 D CB -0.332 40.439 40.800 -0.049 0.000 0.928 133 D HN 0.526 nan 8.370 nan 0.000 0.469 134 N N -0.746 117.922 118.700 -0.055 0.000 2.525 134 N HA 0.189 4.929 4.740 -0.000 0.000 0.288 134 N C -0.183 175.307 175.510 -0.033 0.000 1.242 134 N CA -0.820 52.223 53.050 -0.013 0.000 0.905 134 N CB 1.328 39.819 38.487 0.006 0.000 1.258 134 N HN -0.061 nan 8.380 nan 0.000 0.551 135 K N -1.502 118.917 120.400 0.032 0.000 3.192 135 K HA -0.159 4.161 4.320 -0.000 0.000 0.278 135 K C -0.374 176.231 176.600 0.009 0.000 1.164 135 K CA 0.254 56.581 56.287 0.068 0.000 0.816 135 K CB -1.041 31.497 32.500 0.063 0.000 1.256 135 K HN 0.555 nan 8.250 nan 0.000 0.497 136 L N 0.972 122.195 121.223 -0.001 0.000 2.095 136 L HA -0.010 4.330 4.340 -0.000 0.000 0.204 136 L C 2.006 178.854 176.870 -0.038 0.000 1.080 136 L CA 1.683 56.490 54.840 -0.056 0.000 0.759 136 L CB -0.241 41.770 42.059 -0.081 0.000 0.914 136 L HN 0.229 nan 8.230 nan 0.000 0.439 137 K N -0.603 119.780 120.400 -0.028 0.000 2.026 137 K HA -0.235 4.085 4.320 -0.000 0.000 0.208 137 K C 1.937 178.445 176.600 -0.154 0.000 1.048 137 K CA 1.554 57.734 56.287 -0.178 0.000 0.929 137 K CB -0.164 32.036 32.500 -0.500 0.000 0.713 137 K HN 0.399 nan 8.250 nan 0.000 0.439 138 E N 0.934 121.139 120.200 0.009 0.000 2.035 138 E HA -0.273 4.077 4.350 -0.000 0.000 0.204 138 E C 2.017 178.660 176.600 0.071 0.000 1.025 138 E CA 1.530 57.965 56.400 0.058 0.000 0.835 138 E CB -0.132 29.819 29.700 0.418 0.000 0.764 138 E HN 0.295 nan 8.360 nan 0.000 0.457 139 A N 1.076 124.017 122.820 0.203 0.000 1.873 139 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 139 A C 2.209 179.862 177.584 0.115 0.000 1.193 139 A CA 1.786 53.965 52.037 0.236 0.000 0.629 139 A CB -0.998 18.099 19.000 0.162 0.000 0.826 139 A HN 0.414 nan 8.150 nan 0.000 0.447 140 L N -0.468 120.808 121.223 0.088 0.000 1.971 140 L HA -0.210 4.129 4.340 -0.000 0.000 0.215 140 L C 2.504 179.524 176.870 0.250 0.000 1.072 140 L CA 2.405 57.361 54.840 0.193 0.000 0.758 140 L CB -0.685 41.531 42.059 0.261 0.000 0.889 140 L HN 0.361 nan 8.230 nan 0.000 0.433 141 R N -0.864 119.573 120.500 -0.106 0.000 2.103 141 R HA -0.203 4.137 4.340 -0.000 0.000 0.242 141 R C 2.180 178.036 176.300 -0.739 0.000 1.142 141 R CA 2.295 57.974 56.100 -0.703 0.000 0.960 141 R CB -0.685 28.659 30.300 -1.593 0.000 0.858 141 R HN 0.530 nan 8.270 nan 0.000 0.439 142 F N -1.437 118.466 119.950 -0.078 0.000 2.602 142 F HA 0.080 4.607 4.527 -0.000 0.000 0.284 142 F C 1.939 177.672 175.800 -0.111 0.000 1.111 142 F CA -0.308 57.664 58.000 -0.046 0.000 1.405 142 F CB 0.080 39.046 39.000 -0.057 0.000 1.121 142 F HN -0.142 nan 8.300 nan 0.000 0.603 143 L N -0.352 120.882 121.223 0.019 0.000 2.249 143 L HA 0.379 4.719 4.340 -0.000 0.000 0.207 143 L C 1.223 177.934 176.870 -0.265 0.000 1.090 143 L CA 1.384 56.092 54.840 -0.220 0.000 0.802 143 L CB -1.532 40.465 42.059 -0.104 0.000 0.947 143 L HN 0.298 nan 8.230 nan 0.000 0.453 144 G N -0.814 107.880 108.800 -0.176 0.000 2.409 144 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.421 144 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.421 144 G C -2.867 171.847 174.900 -0.310 0.000 1.259 144 G CA -1.015 43.714 45.100 -0.618 0.000 1.011 144 G HN -0.056 nan 8.290 nan 0.000 0.497 145 P HA 0.411 nan 4.420 nan 0.000 0.267 145 P C -0.153 177.130 177.300 -0.027 0.000 1.200 145 P CA 0.233 63.285 63.100 -0.080 0.000 0.772 145 P CB 0.332 31.986 31.700 -0.076 0.000 0.855 146 I N 0.950 121.533 120.570 0.023 0.000 2.418 146 I HA 0.201 4.371 4.170 -0.000 0.000 0.287 146 I C 0.329 176.479 176.117 0.055 0.000 1.008 146 I CA -0.641 60.684 61.300 0.043 0.000 1.104 146 I CB 1.678 39.681 38.000 0.005 0.000 1.264 146 I HN 0.154 nan 8.210 nan 0.000 0.438 147 S N 6.845 122.622 115.700 0.128 0.000 2.549 147 S HA 0.528 4.998 4.470 -0.000 0.000 0.283 147 S C -0.072 174.570 174.600 0.069 0.000 1.320 147 S CA -0.118 58.128 58.200 0.076 0.000 1.058 147 S CB 0.237 63.491 63.200 0.089 0.000 0.882 147 S HN 0.557 nan 8.310 nan 0.000 0.498 148 I N -0.084 120.480 120.570 -0.010 0.000 3.458 148 I HA 0.799 4.969 4.170 -0.000 0.000 0.316 148 I C -0.723 175.362 176.117 -0.053 0.000 1.202 148 I CA -1.121 60.172 61.300 -0.012 0.000 0.929 148 I CB 2.010 39.982 38.000 -0.047 0.000 1.340 148 I HN 0.553 nan 8.210 nan 0.000 0.481 149 S N 0.878 116.555 115.700 -0.038 0.000 2.599 149 S HA 0.958 5.428 4.470 -0.000 0.000 0.294 149 S C -0.615 173.952 174.600 -0.056 0.000 1.094 149 S CA -0.428 57.740 58.200 -0.054 0.000 0.931 149 S CB 1.892 65.089 63.200 -0.006 0.000 1.093 149 S HN 1.387 nan 8.310 nan 0.000 0.488 150 V N -2.655 117.216 119.914 -0.072 0.000 3.204 150 V HA 0.922 5.042 4.120 -0.000 0.000 0.298 150 V C -0.448 175.593 176.094 -0.088 0.000 1.328 150 V CA -1.046 61.203 62.300 -0.084 0.000 1.035 150 V CB 1.172 32.899 31.823 -0.160 0.000 1.095 150 V HN 1.479 nan 8.190 nan 0.000 0.442 151 A N 1.716 124.493 122.820 -0.072 0.000 2.506 151 A HA 0.699 5.019 4.320 -0.000 0.000 0.320 151 A C -0.199 177.312 177.584 -0.122 0.000 1.424 151 A CA -0.408 51.599 52.037 -0.051 0.000 1.044 151 A CB -0.043 18.962 19.000 0.009 0.000 1.140 151 A HN 1.207 nan 8.150 nan 0.000 0.538 152 V N 3.983 123.774 119.914 -0.205 0.000 2.427 152 V HA 0.246 4.366 4.120 -0.000 0.000 0.268 152 V C 0.977 177.056 176.094 -0.025 0.000 1.046 152 V CA 0.207 62.308 62.300 -0.331 0.000 0.970 152 V CB 0.594 32.136 31.823 -0.468 0.000 1.001 152 V HN 1.000 nan 8.190 nan 0.000 0.476 153 S N 2.738 118.529 115.700 0.152 0.000 2.669 153 S HA 0.208 4.677 4.470 -0.000 0.000 0.270 153 S C 0.941 175.726 174.600 0.308 0.000 1.225 153 S CA -0.414 57.927 58.200 0.235 0.000 0.991 153 S CB 1.271 64.653 63.200 0.304 0.000 0.987 153 S HN 0.679 nan 8.310 nan 0.000 0.552 154 D N 1.135 121.694 120.400 0.265 0.000 2.104 154 D HA -0.190 4.450 4.640 -0.000 0.000 0.194 154 D C 1.604 178.183 176.300 0.466 0.000 0.994 154 D CA 1.907 56.083 54.000 0.292 0.000 0.830 154 D CB -0.483 40.470 40.800 0.254 0.000 0.959 154 D HN 0.787 nan 8.370 nan 0.000 0.452 155 D N -0.307 120.403 120.400 0.517 0.000 2.218 155 D HA -0.226 4.414 4.640 -0.000 0.000 0.204 155 D C 2.205 178.969 176.300 0.773 0.000 0.976 155 D CA 0.290 54.683 54.000 0.656 0.000 0.853 155 D CB -1.195 39.832 40.800 0.379 0.000 0.939 155 D HN 0.329 nan 8.370 nan 0.000 0.481 156 F N 2.039 122.384 119.950 0.658 0.000 2.184 156 F HA -0.205 4.322 4.527 -0.000 0.000 0.301 156 F C 2.468 178.682 175.800 0.691 0.000 1.076 156 F CA 1.710 60.109 58.000 0.664 0.000 1.295 156 F CB -0.079 39.105 39.000 0.307 0.000 1.026 156 F HN 0.075 nan 8.300 nan 0.000 0.494 157 A N -0.829 122.394 122.820 0.671 0.000 2.014 157 A HA -0.092 4.228 4.320 -0.000 0.000 0.218 157 A C 1.763 179.522 177.584 0.291 0.000 1.163 157 A CA 1.146 53.441 52.037 0.430 0.000 0.652 157 A CB -1.207 17.705 19.000 -0.147 0.000 0.808 157 A HN 0.408 nan 8.150 nan 0.000 0.449 158 F N -1.940 118.229 119.950 0.364 0.000 2.780 158 F HA 0.136 4.663 4.527 -0.000 0.000 0.299 158 F C 0.835 176.703 175.800 0.113 0.000 1.146 158 F CA -0.439 57.682 58.000 0.202 0.000 1.428 158 F CB -0.645 38.431 39.000 0.127 0.000 1.115 158 F HN 0.309 nan 8.300 nan 0.000 0.583 159 Y N 2.781 123.181 120.300 0.167 0.000 2.881 159 Y HA -0.136 4.414 4.550 -0.000 0.000 0.335 159 Y C 0.979 176.657 175.900 -0.371 0.000 1.263 159 Y CA 0.146 58.188 58.100 -0.097 0.000 1.572 159 Y CB 0.348 38.666 38.460 -0.236 0.000 1.237 159 Y HN 0.072 nan 8.280 nan 0.000 0.568 160 K N 4.267 124.188 120.400 -0.799 0.000 2.464 160 K HA 0.155 4.475 4.320 -0.000 0.000 0.206 160 K C -0.602 175.544 176.600 -0.756 0.000 1.186 160 K CA 0.552 56.467 56.287 -0.621 0.000 0.990 160 K CB 0.689 33.003 32.500 -0.309 0.000 1.003 160 K HN 0.841 nan 8.250 nan 0.000 0.562 161 E N -1.250 118.230 120.200 -1.201 0.000 2.383 161 E HA 0.342 4.692 4.350 -0.000 0.000 0.274 161 E C -0.348 175.904 176.600 -0.580 0.000 1.205 161 E CA -0.662 55.287 56.400 -0.752 0.000 0.912 161 E CB 0.093 29.585 29.700 -0.346 0.000 1.345 161 E HN 0.036 nan 8.360 nan 0.000 0.413 162 G N 0.111 108.794 108.800 -0.196 0.000 2.632 162 G HA2 -0.134 3.825 3.960 -0.000 0.000 0.224 162 G HA3 -0.134 3.825 3.960 -0.000 0.000 0.224 162 G C -0.570 174.373 174.900 0.072 0.000 1.341 162 G CA -0.322 44.733 45.100 -0.075 0.000 0.880 162 G HN 0.734 nan 8.290 nan 0.000 0.566 163 I N 1.015 121.613 120.570 0.047 0.000 2.306 163 I HA 0.359 4.529 4.170 -0.000 0.000 0.288 163 I C 0.487 176.743 176.117 0.232 0.000 1.036 163 I CA -0.363 60.987 61.300 0.083 0.000 1.221 163 I CB 0.846 38.851 38.000 0.010 0.000 1.385 163 I HN 0.497 nan 8.210 nan 0.000 0.472 164 F N 7.292 127.341 119.950 0.165 0.000 2.495 164 F HA 0.126 4.653 4.527 -0.000 0.000 0.365 164 F C 0.353 176.213 175.800 0.100 0.000 1.090 164 F CA 0.084 58.173 58.000 0.148 0.000 1.235 164 F CB 0.612 39.629 39.000 0.027 0.000 1.119 164 F HN 0.629 nan 8.300 nan 0.000 0.562 165 D N 2.799 123.098 120.400 -0.169 0.000 2.740 165 D HA 0.231 4.871 4.640 -0.000 0.000 0.305 165 D C 0.429 176.539 176.300 -0.317 0.000 1.583 165 D CA -0.303 53.661 54.000 -0.061 0.000 0.790 165 D CB -0.191 40.602 40.800 -0.012 0.000 1.187 165 D HN 0.629 nan 8.370 nan 0.000 0.447 166 G N 0.015 108.222 108.800 -0.988 0.000 2.486 166 G HA2 0.194 4.154 3.960 -0.000 0.000 0.272 166 G HA3 0.194 4.154 3.960 -0.000 0.000 0.272 166 G C -0.194 174.609 174.900 -0.161 0.000 1.426 166 G CA -0.683 44.040 45.100 -0.629 0.000 1.058 166 G HN 0.309 nan 8.290 nan 0.000 0.531 167 E N -1.794 118.404 120.200 -0.004 0.000 2.398 167 E HA 0.215 4.565 4.350 -0.000 0.000 0.263 167 E C -0.749 176.014 176.600 0.272 0.000 1.046 167 E CA -0.335 56.140 56.400 0.125 0.000 0.908 167 E CB 0.356 30.122 29.700 0.111 0.000 0.963 167 E HN 0.275 nan 8.360 nan 0.000 0.431 168 c N 4.439 123.172 118.600 0.220 0.000 2.303 168 c HA 0.519 5.089 4.570 -0.000 0.000 0.326 168 c C 0.905 175.084 174.090 0.148 0.000 1.285 168 c CA -0.530 55.935 56.329 0.226 0.000 1.675 168 c CB 0.277 42.899 42.510 0.187 0.000 2.289 168 c HN 0.897 nan 8.230 nan 0.000 0.512 169 G N 2.975 111.852 108.800 0.127 0.000 2.855 169 G HA2 0.059 4.018 3.960 -0.000 0.000 0.248 169 G HA3 0.059 4.018 3.960 -0.000 0.000 0.248 169 G C 0.646 175.582 174.900 0.060 0.000 1.243 169 G CA 0.051 45.200 45.100 0.083 0.000 0.881 169 G HN 0.805 nan 8.290 nan 0.000 0.598 170 D N 0.341 120.769 120.400 0.047 0.000 2.225 170 D HA -0.074 4.566 4.640 -0.000 0.000 0.229 170 D C 0.986 177.306 176.300 0.032 0.000 1.096 170 D CA 1.528 55.550 54.000 0.037 0.000 0.964 170 D CB -0.055 40.762 40.800 0.029 0.000 1.336 170 D HN 0.525 nan 8.370 nan 0.000 0.511 171 Q N -0.402 119.413 119.800 0.024 0.000 2.416 171 Q HA 0.540 4.880 4.340 -0.000 0.000 0.279 171 Q C -0.579 175.429 176.000 0.014 0.000 1.101 171 Q CA -0.765 55.050 55.803 0.020 0.000 0.830 171 Q CB 0.847 29.595 28.738 0.018 0.000 1.402 171 Q HN 0.119 nan 8.270 nan 0.000 0.445 172 L N 2.707 123.938 121.223 0.013 0.000 2.806 172 L HA -0.078 4.262 4.340 -0.000 0.000 0.282 172 L C 0.340 177.218 176.870 0.014 0.000 1.166 172 L CA 0.423 55.267 54.840 0.008 0.000 0.969 172 L CB -0.336 41.731 42.059 0.013 0.000 1.304 172 L HN 0.851 nan 8.230 nan 0.000 0.474 173 N N 2.094 120.804 118.700 0.016 0.000 2.307 173 N HA 0.075 4.815 4.740 -0.000 0.000 0.248 173 N C -0.448 175.128 175.510 0.111 0.000 1.322 173 N CA -0.456 52.618 53.050 0.041 0.000 0.861 173 N CB 0.487 38.987 38.487 0.023 0.000 1.303 173 N HN 0.700 nan 8.380 nan 0.000 0.498 174 H N 0.239 119.265 119.070 -0.074 0.000 3.112 174 H HA 0.629 5.184 4.556 -0.000 0.000 0.347 174 H C -1.801 173.457 175.328 -0.116 0.000 1.188 174 H CA -0.374 55.613 56.048 -0.102 0.000 1.240 174 H CB 1.734 31.380 29.762 -0.194 0.000 1.920 174 H HN 0.253 nan 8.280 nan 0.000 0.535 175 A N 3.412 125.861 122.820 -0.618 0.000 2.288 175 A HA 0.728 5.048 4.320 -0.000 0.000 0.320 175 A C -0.697 176.491 177.584 -0.659 0.000 1.217 175 A CA 0.101 51.859 52.037 -0.464 0.000 0.840 175 A CB 0.180 19.036 19.000 -0.240 0.000 1.179 175 A HN 0.984 nan 8.150 nan 0.000 0.504 176 V N 0.375 120.042 119.914 -0.412 0.000 3.206 176 V HA 0.858 4.978 4.120 -0.000 0.000 0.305 176 V C -0.537 175.442 176.094 -0.192 0.000 1.257 176 V CA -1.099 60.989 62.300 -0.352 0.000 1.057 176 V CB 1.824 33.459 31.823 -0.314 0.000 1.075 176 V HN 1.216 nan 8.190 nan 0.000 0.443 177 M N 1.642 121.156 119.600 -0.143 0.000 2.456 177 M HA 0.747 5.227 4.480 -0.000 0.000 0.324 177 M C -1.408 174.888 176.300 -0.007 0.000 1.124 177 M CA -0.575 54.688 55.300 -0.063 0.000 0.959 177 M CB 1.943 34.517 32.600 -0.044 0.000 1.692 177 M HN 0.657 nan 8.290 nan 0.000 0.444 178 L N 3.159 124.386 121.223 0.007 0.000 2.371 178 L HA 0.407 4.747 4.340 -0.000 0.000 0.272 178 L C 0.623 177.566 176.870 0.122 0.000 1.124 178 L CA -0.365 54.499 54.840 0.040 0.000 0.816 178 L CB 1.676 43.703 42.059 -0.054 0.000 1.129 178 L HN 0.839 nan 8.230 nan 0.000 0.448 179 V N -0.981 119.057 119.914 0.207 0.000 3.415 179 V HA 0.741 4.861 4.120 -0.000 0.000 0.315 179 V C 0.096 176.365 176.094 0.292 0.000 1.516 179 V CA 0.266 62.735 62.300 0.282 0.000 1.122 179 V CB -0.052 31.955 31.823 0.307 0.000 0.988 179 V HN 0.915 nan 8.190 nan 0.000 0.474 180 G N 0.905 109.859 108.800 0.258 0.000 2.359 180 G HA2 0.517 4.477 3.960 -0.000 0.000 0.293 180 G HA3 0.517 4.477 3.960 -0.000 0.000 0.293 180 G C -1.523 173.540 174.900 0.272 0.000 1.300 180 G CA -0.057 45.099 45.100 0.094 0.000 0.888 180 G HN 1.312 nan 8.290 nan 0.000 0.541 181 F N -1.678 118.370 119.950 0.163 0.000 2.641 181 F HA 0.911 5.438 4.527 -0.000 0.000 0.308 181 F C 0.239 175.980 175.800 -0.099 0.000 1.105 181 F CA -0.449 57.643 58.000 0.155 0.000 0.964 181 F CB 1.349 40.526 39.000 0.296 0.000 1.294 181 F HN 1.230 nan 8.300 nan 0.000 0.442 182 G N 1.389 109.923 108.800 -0.443 0.000 3.086 182 G HA2 0.712 4.672 3.960 -0.000 0.000 0.282 182 G HA3 0.712 4.672 3.960 -0.000 0.000 0.282 182 G C -1.844 172.420 174.900 -1.059 0.000 1.343 182 G CA -1.061 43.614 45.100 -0.707 0.000 0.895 182 G HN 0.899 nan 8.290 nan 0.000 0.557 183 M N 0.999 120.203 119.600 -0.661 0.000 2.356 183 M HA 0.335 4.815 4.480 -0.000 0.000 0.215 183 M C -1.746 174.505 176.300 -0.082 0.000 0.978 183 M CA -0.355 54.674 55.300 -0.451 0.000 0.972 183 M CB 1.062 33.263 32.600 -0.665 0.000 2.529 183 M HN 0.489 nan 8.290 nan 0.000 0.447 184 K N 2.217 122.751 120.400 0.224 0.000 2.118 184 K HA 0.432 4.752 4.320 -0.000 0.000 0.267 184 K C -0.522 176.089 176.600 0.017 0.000 0.991 184 K CA -0.417 55.955 56.287 0.142 0.000 0.916 184 K CB 1.821 34.437 32.500 0.193 0.000 1.041 184 K HN 0.581 nan 8.250 nan 0.000 0.455 185 E N 3.827 124.003 120.200 -0.039 0.000 2.158 185 E HA 0.276 4.626 4.350 -0.000 0.000 0.271 185 E C -0.668 175.868 176.600 -0.107 0.000 0.911 185 E CA -0.672 55.667 56.400 -0.103 0.000 0.767 185 E CB 0.692 30.344 29.700 -0.081 0.000 1.120 185 E HN 0.463 nan 8.360 nan 0.000 0.405 186 I N 1.792 122.245 120.570 -0.194 0.000 3.354 186 I HA 0.391 4.561 4.170 -0.000 0.000 0.316 186 I C 0.453 176.485 176.117 -0.142 0.000 1.182 186 I CA -0.930 60.288 61.300 -0.138 0.000 0.942 186 I CB 0.354 38.304 38.000 -0.084 0.000 1.299 186 I HN 0.444 nan 8.210 nan 0.000 0.473 187 V N -0.635 119.236 119.914 -0.071 0.000 3.613 187 V HA 0.545 4.665 4.120 -0.000 0.000 0.181 187 V C 0.834 176.921 176.094 -0.013 0.000 1.225 187 V CA 0.434 62.708 62.300 -0.043 0.000 1.450 187 V CB -0.124 31.684 31.823 -0.025 0.000 1.447 187 V HN 0.958 nan 8.190 nan 0.000 0.460 188 N N -0.457 118.246 118.700 0.006 0.000 2.836 188 N HA 0.218 4.958 4.740 -0.000 0.000 0.311 188 N C -1.423 174.100 175.510 0.021 0.000 0.752 188 N CA 0.789 53.854 53.050 0.024 0.000 1.351 188 N CB -0.472 38.027 38.487 0.020 0.000 1.334 188 N HN 0.554 nan 8.380 nan 0.000 1.396 189 P HA 0.254 nan 4.420 nan 0.000 0.257 189 P C 1.317 178.620 177.300 0.006 0.000 1.325 189 P CA 0.117 63.220 63.100 0.005 0.000 0.850 189 P CB 0.453 32.154 31.700 0.001 0.000 1.324 190 L N 0.571 121.800 121.223 0.010 0.000 1.871 190 L HA -0.167 4.173 4.340 -0.000 0.000 0.229 190 L C 2.308 179.183 176.870 0.009 0.000 1.092 190 L CA 2.256 57.102 54.840 0.010 0.000 0.815 190 L CB -1.848 40.220 42.059 0.014 0.000 0.891 190 L HN -0.028 nan 8.230 nan 0.000 0.428 191 T N -1.109 113.452 114.554 0.013 0.000 2.795 191 T HA -0.299 4.051 4.350 -0.000 0.000 0.266 191 T C 1.430 176.133 174.700 0.006 0.000 1.056 191 T CA 1.743 63.850 62.100 0.011 0.000 1.141 191 T CB -0.265 68.613 68.868 0.016 0.000 0.840 191 T HN 0.269 nan 8.240 nan 0.000 0.493 192 K N -0.220 120.182 120.400 0.004 0.000 3.595 192 K HA -0.169 4.151 4.320 -0.000 0.000 0.284 192 K C -0.199 176.398 176.600 -0.005 0.000 1.150 192 K CA 1.469 57.755 56.287 -0.001 0.000 1.056 192 K CB -1.316 31.183 32.500 -0.001 0.000 1.354 192 K HN 0.472 nan 8.250 nan 0.000 0.448 193 K N 1.214 121.613 120.400 -0.003 0.000 2.338 193 K HA 0.269 4.588 4.320 -0.000 0.000 0.290 193 K C 0.681 177.272 176.600 -0.016 0.000 1.069 193 K CA 0.316 56.599 56.287 -0.006 0.000 0.941 193 K CB 0.909 33.410 32.500 0.001 0.000 1.023 193 K HN 0.338 nan 8.250 nan 0.000 0.477 194 G N 3.151 111.935 108.800 -0.028 0.000 2.554 194 G HA2 0.042 4.002 3.960 -0.000 0.000 0.238 194 G HA3 0.042 4.002 3.960 -0.000 0.000 0.238 194 G C -0.255 174.608 174.900 -0.061 0.000 1.259 194 G CA -0.295 44.772 45.100 -0.055 0.000 0.843 194 G HN 0.726 nan 8.290 nan 0.000 0.582 195 E N 0.108 120.236 120.200 -0.121 0.000 2.429 195 E HA 0.376 4.726 4.350 -0.000 0.000 0.276 195 E C -1.191 175.306 176.600 -0.172 0.000 0.953 195 E CA -1.115 55.228 56.400 -0.096 0.000 0.787 195 E CB 1.795 31.474 29.700 -0.036 0.000 1.307 195 E HN 0.307 nan 8.360 nan 0.000 0.458 196 K N 1.328 121.706 120.400 -0.036 0.000 2.276 196 K HA 0.257 4.577 4.320 -0.000 0.000 0.285 196 K C -0.785 175.880 176.600 0.109 0.000 1.062 196 K CA -0.142 56.124 56.287 -0.036 0.000 0.918 196 K CB 0.513 33.042 32.500 0.048 0.000 1.055 196 K HN 0.426 nan 8.250 nan 0.000 0.477 197 H N 2.776 121.844 119.070 -0.002 0.000 2.623 197 H HA 0.138 4.694 4.556 -0.000 0.000 0.299 197 H C -0.760 174.617 175.328 0.080 0.000 1.052 197 H CA -0.800 55.315 56.048 0.111 0.000 1.231 197 H CB 0.469 30.311 29.762 0.134 0.000 1.389 197 H HN 0.432 nan 8.280 nan 0.000 0.469 198 Y N 2.913 123.342 120.300 0.216 0.000 2.307 198 Y HA 0.195 4.745 4.550 -0.000 0.000 0.324 198 Y C -0.127 175.858 175.900 0.142 0.000 1.238 198 Y CA -0.494 57.646 58.100 0.067 0.000 1.280 198 Y CB 0.616 39.068 38.460 -0.015 0.000 1.248 198 Y HN 0.541 nan 8.280 nan 0.000 0.508 199 Y N -1.590 118.821 120.300 0.184 0.000 2.604 199 Y HA 0.542 5.092 4.550 -0.000 0.000 0.331 199 Y C -2.024 173.996 175.900 0.200 0.000 1.158 199 Y CA -2.372 55.802 58.100 0.122 0.000 1.056 199 Y CB 0.507 39.058 38.460 0.151 0.000 1.330 199 Y HN 0.558 nan 8.280 nan 0.000 0.457 200 Y N 2.011 122.580 120.300 0.447 0.000 2.335 200 Y HA 0.670 5.220 4.550 -0.000 0.000 0.323 200 Y C 0.000 176.143 175.900 0.405 0.000 1.224 200 Y CA -1.163 57.163 58.100 0.377 0.000 1.241 200 Y CB 1.601 40.220 38.460 0.264 0.000 1.235 200 Y HN 0.488 nan 8.280 nan 0.000 0.492 201 I N 4.487 125.375 120.570 0.531 0.000 2.355 201 I HA 0.227 4.397 4.170 -0.000 0.000 0.288 201 I C -1.005 175.306 176.117 0.323 0.000 0.999 201 I CA -0.575 60.962 61.300 0.395 0.000 1.163 201 I CB 0.874 39.070 38.000 0.327 0.000 1.316 201 I HN 0.286 nan 8.210 nan 0.000 0.454 202 I N 6.111 126.847 120.570 0.277 0.000 2.412 202 I HA 0.311 4.481 4.170 -0.000 0.000 0.296 202 I C 0.092 176.294 176.117 0.141 0.000 0.987 202 I CA -0.967 60.441 61.300 0.179 0.000 1.180 202 I CB 1.590 39.655 38.000 0.109 0.000 1.340 202 I HN 0.562 nan 8.210 nan 0.000 0.455 203 K N 5.353 125.740 120.400 -0.021 0.000 2.292 203 K HA 0.245 4.564 4.320 -0.000 0.000 0.270 203 K C -0.175 176.214 176.600 -0.350 0.000 1.062 203 K CA -0.388 55.666 56.287 -0.389 0.000 0.916 203 K CB 0.659 32.954 32.500 -0.341 0.000 1.166 203 K HN 0.564 nan 8.250 nan 0.000 0.458 204 N N 1.091 119.559 118.700 -0.385 0.000 2.366 204 N HA 0.128 4.868 4.740 -0.000 0.000 0.277 204 N C -0.446 174.735 175.510 -0.547 0.000 1.275 204 N CA -0.151 52.563 53.050 -0.561 0.000 0.964 204 N CB 1.026 38.967 38.487 -0.910 0.000 1.167 204 N HN 0.594 nan 8.380 nan 0.000 0.568 205 S N -0.500 114.779 115.700 -0.701 0.000 2.740 205 S HA 0.299 4.768 4.470 -0.000 0.000 0.244 205 S C -0.713 173.656 174.600 -0.386 0.000 1.101 205 S CA -0.729 57.161 58.200 -0.516 0.000 1.123 205 S CB -0.478 62.403 63.200 -0.532 0.000 1.012 205 S HN 0.509 nan 8.310 nan 0.000 0.491 206 W N 2.350 123.439 121.300 -0.352 0.000 2.159 206 W HA 0.628 5.288 4.660 -0.000 0.000 0.375 206 W C 1.005 177.449 176.519 -0.125 0.000 0.794 206 W CA -0.759 56.403 57.345 -0.305 0.000 2.716 206 W CB -0.505 28.674 29.460 -0.469 0.000 1.583 206 W HN 0.718 nan 8.180 nan 0.000 0.702 207 G N 1.087 109.925 108.800 0.063 0.000 2.880 207 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.617 207 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.617 207 G C 0.637 175.626 174.900 0.149 0.000 1.493 207 G CA -0.064 45.088 45.100 0.086 0.000 0.916 207 G HN 0.291 nan 8.290 nan 0.000 0.553 208 Q N -0.294 119.583 119.800 0.128 0.000 2.123 208 Q HA -0.092 4.247 4.340 -0.000 0.000 0.199 208 Q C 2.256 178.366 176.000 0.183 0.000 0.966 208 Q CA 1.814 57.708 55.803 0.153 0.000 0.845 208 Q CB -0.083 28.725 28.738 0.118 0.000 0.907 208 Q HN 0.720 nan 8.270 nan 0.000 0.439 209 Q N -0.559 119.340 119.800 0.165 0.000 2.362 209 Q HA -0.016 4.324 4.340 -0.000 0.000 0.210 209 Q C -0.950 175.191 176.000 0.235 0.000 0.924 209 Q CA 0.386 56.280 55.803 0.152 0.000 0.982 209 Q CB -0.962 27.841 28.738 0.108 0.000 1.028 209 Q HN 0.285 nan 8.270 nan 0.000 0.482 210 W N -0.111 121.254 121.300 0.109 0.000 2.839 210 W HA 0.574 5.234 4.660 -0.000 0.000 0.334 210 W C 0.553 177.187 176.519 0.192 0.000 1.064 210 W CA 0.207 57.650 57.345 0.162 0.000 1.236 210 W CB 1.257 30.875 29.460 0.263 0.000 1.405 210 W HN 0.428 nan 8.180 nan 0.000 0.478 211 G N 3.418 111.722 108.800 -0.828 0.000 2.586 211 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.308 211 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.308 211 G C -0.228 174.595 174.900 -0.127 0.000 1.317 211 G CA 0.099 44.842 45.100 -0.594 0.000 0.922 211 G HN 0.743 nan 8.290 nan 0.000 0.551 212 E N 0.913 121.149 120.200 0.059 0.000 1.939 212 E HA 0.240 4.590 4.350 -0.000 0.000 0.259 212 E C 1.229 177.971 176.600 0.237 0.000 1.259 212 E CA 0.412 56.877 56.400 0.108 0.000 0.971 212 E CB 0.007 29.784 29.700 0.128 0.000 1.055 212 E HN 0.661 nan 8.360 nan 0.000 0.420 213 R N 2.437 123.046 120.500 0.182 0.000 3.591 213 R HA -0.333 4.007 4.340 -0.000 0.000 0.268 213 R C 0.755 177.252 176.300 0.328 0.000 1.102 213 R CA 0.882 57.124 56.100 0.237 0.000 0.732 213 R CB -1.648 28.784 30.300 0.220 0.000 1.117 213 R HN 0.957 nan 8.270 nan 0.000 0.472 214 G N -2.807 106.177 108.800 0.306 0.000 2.259 214 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.217 214 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.217 214 G C 0.119 175.083 174.900 0.106 0.000 1.001 214 G CA 0.089 45.312 45.100 0.205 0.000 0.627 214 G HN 0.242 nan 8.290 nan 0.000 0.501 215 F N 0.454 120.536 119.950 0.219 0.000 2.364 215 F HA 0.875 5.402 4.527 -0.000 0.000 0.316 215 F C 0.668 176.547 175.800 0.132 0.000 1.133 215 F CA -0.569 57.535 58.000 0.173 0.000 1.051 215 F CB 1.299 40.359 39.000 0.100 0.000 1.342 215 F HN 0.189 nan 8.300 nan 0.000 0.507 216 I N 0.575 121.277 120.570 0.219 0.000 2.753 216 I HA 0.343 4.513 4.170 -0.000 0.000 0.291 216 I C -2.011 174.065 176.117 -0.068 0.000 1.425 216 I CA -0.580 60.592 61.300 -0.214 0.000 1.039 216 I CB 1.704 39.323 38.000 -0.636 0.000 1.349 216 I HN 0.580 nan 8.210 nan 0.000 0.430 217 N N 7.704 126.362 118.700 -0.071 0.000 2.443 217 N HA 0.639 5.379 4.740 -0.000 0.000 0.295 217 N C -1.196 174.372 175.510 0.097 0.000 1.076 217 N CA -0.518 52.566 53.050 0.058 0.000 0.919 217 N CB 1.624 40.007 38.487 -0.175 0.000 1.176 217 N HN 0.324 nan 8.380 nan 0.000 0.487 218 I N 0.458 121.175 120.570 0.246 0.000 2.474 218 I HA 0.270 4.440 4.170 -0.000 0.000 0.294 218 I C 0.702 177.002 176.117 0.305 0.000 1.005 218 I CA -0.811 60.664 61.300 0.293 0.000 1.113 218 I CB 1.484 39.670 38.000 0.310 0.000 1.289 218 I HN 0.623 nan 8.210 nan 0.000 0.436 219 E N 3.033 123.391 120.200 0.263 0.000 2.422 219 E HA 0.262 4.612 4.350 -0.000 0.000 0.260 219 E C -0.546 176.116 176.600 0.103 0.000 1.108 219 E CA 0.453 56.966 56.400 0.189 0.000 0.943 219 E CB 0.883 30.656 29.700 0.122 0.000 0.961 219 E HN 0.731 nan 8.360 nan 0.000 0.443 220 T N 1.634 116.211 114.554 0.038 0.000 2.676 220 T HA 0.162 4.512 4.350 -0.000 0.000 0.308 220 T C -2.089 172.575 174.700 -0.059 0.000 1.740 220 T CA -0.630 61.401 62.100 -0.114 0.000 0.982 220 T CB 0.654 69.200 68.868 -0.537 0.000 1.724 220 T HN 0.600 nan 8.240 nan 0.000 0.497 221 D N 0.459 120.765 120.400 -0.156 0.000 2.385 221 D HA 0.343 4.983 4.640 -0.000 0.000 0.254 221 D C 1.031 177.043 176.300 -0.480 0.000 1.053 221 D CA -0.690 53.155 54.000 -0.258 0.000 0.992 221 D CB 0.663 41.342 40.800 -0.201 0.000 1.145 221 D HN 0.776 nan 8.370 nan 0.000 0.523 222 E N 0.028 119.609 120.200 -1.032 0.000 2.187 222 E HA -0.298 4.052 4.350 -0.000 0.000 0.199 222 E C 1.433 177.853 176.600 -0.301 0.000 1.004 222 E CA 1.926 57.728 56.400 -0.997 0.000 0.813 222 E CB 0.028 29.180 29.700 -0.912 0.000 0.736 222 E HN 0.481 nan 8.360 nan 0.000 0.468 223 S N -0.912 114.644 115.700 -0.240 0.000 2.406 223 S HA 0.029 4.498 4.470 -0.000 0.000 0.228 223 S C 1.634 176.235 174.600 0.000 0.000 1.020 223 S CA 0.803 58.954 58.200 -0.081 0.000 0.965 223 S CB -0.093 63.051 63.200 -0.094 0.000 0.798 223 S HN 0.588 nan 8.310 nan 0.000 0.488 224 G N 0.730 109.479 108.800 -0.085 0.000 2.171 224 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.238 224 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.238 224 G C 0.327 175.285 174.900 0.097 0.000 1.039 224 G CA 0.316 45.405 45.100 -0.018 0.000 0.759 224 G HN 0.415 nan 8.290 nan 0.000 0.501 225 L N -0.699 120.537 121.223 0.022 0.000 2.467 225 L HA 0.423 4.763 4.340 -0.000 0.000 0.213 225 L C 2.014 178.917 176.870 0.055 0.000 1.053 225 L CA 0.601 55.469 54.840 0.047 0.000 0.847 225 L CB -0.596 41.471 42.059 0.013 0.000 1.075 225 L HN 0.538 nan 8.230 nan 0.000 0.479 226 M N 1.839 121.445 119.600 0.011 0.000 2.612 226 M HA -0.042 4.438 4.480 -0.000 0.000 0.336 226 M C -0.249 176.103 176.300 0.086 0.000 1.699 226 M CA 0.484 55.800 55.300 0.027 0.000 1.284 226 M CB -0.174 32.421 32.600 -0.009 0.000 1.957 226 M HN 0.022 nan 8.290 nan 0.000 0.456 227 R N 4.543 125.116 120.500 0.123 0.000 2.937 227 R HA 0.267 4.607 4.340 -0.000 0.000 0.264 227 R C -0.438 175.955 176.300 0.155 0.000 1.334 227 R CA -0.465 55.742 56.100 0.179 0.000 1.516 227 R CB 0.478 30.869 30.300 0.151 0.000 1.187 227 R HN 0.518 nan 8.270 nan 0.000 0.609 228 K N 0.357 120.863 120.400 0.176 0.000 2.485 228 K HA -0.073 4.247 4.320 -0.000 0.000 0.277 228 K C 0.493 177.207 176.600 0.190 0.000 0.990 228 K CA 0.415 56.814 56.287 0.188 0.000 0.994 228 K CB 0.670 33.315 32.500 0.242 0.000 0.906 228 K HN 0.716 nan 8.250 nan 0.000 0.488 229 c N 1.540 120.241 118.600 0.167 0.000 4.392 229 c HA -0.159 4.411 4.570 -0.000 0.000 0.280 229 c C 1.072 175.205 174.090 0.072 0.000 1.381 229 c CA 0.619 57.023 56.329 0.125 0.000 1.871 229 c CB -2.480 40.107 42.510 0.128 0.000 1.323 229 c HN 1.244 nan 8.230 nan 0.000 0.772 230 G N -0.303 108.544 108.800 0.079 0.000 2.225 230 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.264 230 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.264 230 G C -0.099 174.828 174.900 0.046 0.000 1.060 230 G CA 0.194 45.327 45.100 0.054 0.000 0.833 230 G HN 0.890 nan 8.290 nan 0.000 0.498 231 L N -0.244 121.026 121.223 0.079 0.000 2.578 231 L HA 0.306 4.646 4.340 -0.000 0.000 0.279 231 L C 1.899 178.779 176.870 0.017 0.000 1.227 231 L CA 1.438 56.318 54.840 0.067 0.000 0.900 231 L CB 0.330 42.487 42.059 0.162 0.000 1.144 231 L HN 1.214 nan 8.230 nan 0.000 0.496 232 G N 2.378 111.162 108.800 -0.027 0.000 2.296 232 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.282 232 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.282 232 G C 0.880 175.745 174.900 -0.059 0.000 1.014 232 G CA 0.731 45.795 45.100 -0.060 0.000 0.812 232 G HN 0.763 nan 8.290 nan 0.000 0.508 233 T N -0.115 114.424 114.554 -0.025 0.000 2.665 233 T HA -0.067 4.283 4.350 -0.000 0.000 0.268 233 T C 0.998 175.673 174.700 -0.041 0.000 1.035 233 T CA 1.649 63.738 62.100 -0.019 0.000 1.151 233 T CB -0.048 68.824 68.868 0.006 0.000 0.862 233 T HN 0.492 nan 8.240 nan 0.000 0.438 234 D N 1.246 121.637 120.400 -0.015 0.000 2.349 234 D HA 0.564 5.204 4.640 -0.000 0.000 0.232 234 D C -0.849 175.409 176.300 -0.070 0.000 1.071 234 D CA 0.013 54.025 54.000 0.019 0.000 0.832 234 D CB 1.476 42.388 40.800 0.186 0.000 1.086 234 D HN 0.243 nan 8.370 nan 0.000 0.504 235 A N 3.407 125.991 122.820 -0.393 0.000 2.414 235 A HA 0.618 4.938 4.320 -0.000 0.000 0.286 235 A C -1.379 175.859 177.584 -0.577 0.000 1.073 235 A CA -0.631 51.220 52.037 -0.309 0.000 0.727 235 A CB 0.525 19.389 19.000 -0.228 0.000 1.215 235 A HN 0.370 nan 8.150 nan 0.000 0.430 236 F N 1.714 121.745 119.950 0.135 0.000 2.576 236 F HA 0.729 5.256 4.527 -0.000 0.000 0.313 236 F C -0.262 175.697 175.800 0.267 0.000 1.078 236 F CA -0.985 57.174 58.000 0.265 0.000 0.921 236 F CB 2.399 41.661 39.000 0.437 0.000 1.232 236 F HN 0.449 nan 8.300 nan 0.000 0.459 237 I N 4.718 125.485 120.570 0.328 0.000 2.468 237 I HA 0.581 4.751 4.170 -0.000 0.000 0.285 237 I C -2.865 173.221 176.117 -0.051 0.000 1.039 237 I CA -3.091 58.289 61.300 0.134 0.000 1.074 237 I CB 1.841 39.879 38.000 0.062 0.000 1.228 237 I HN 0.164 nan 8.210 nan 0.000 0.436 238 P HA 0.222 nan 4.420 nan 0.000 0.274 238 P C -1.380 175.821 177.300 -0.166 0.000 1.237 238 P CA -0.296 62.519 63.100 -0.475 0.000 0.793 238 P CB 1.138 32.389 31.700 -0.748 0.000 0.977 239 L N 3.035 124.195 121.223 -0.104 0.000 2.365 239 L HA 0.383 4.722 4.340 -0.000 0.000 0.273 239 L C 1.349 178.197 176.870 -0.036 0.000 1.000 239 L CA -0.567 54.243 54.840 -0.049 0.000 0.819 239 L CB 1.373 43.426 42.059 -0.010 0.000 1.284 239 L HN 0.457 nan 8.230 nan 0.000 0.418 240 I N -2.001 118.538 120.570 -0.051 0.000 4.082 240 I HA 0.357 4.527 4.170 -0.000 0.000 0.337 240 I C 0.503 176.573 176.117 -0.078 0.000 1.352 240 I CA -0.072 61.181 61.300 -0.078 0.000 1.097 240 I CB 0.561 38.431 38.000 -0.215 0.000 1.048 240 I HN 0.534 nan 8.210 nan 0.000 0.393 241 E N 0.000 120.180 120.200 -0.033 0.000 2.725 241 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 241 E CA 0.000 56.391 56.400 -0.015 0.000 0.976 241 E CB 0.000 29.711 29.700 0.018 0.000 0.812 241 E HN 0.000 nan 8.360 nan 0.000 0.440