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 3cna_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD TYPNTDIGDP SYPHIGIDIK SVRSKKTAKW NMQDGKVGTA DATA SEQUENCE HIIYNSVDKR LSAVVSYPNA DATSVSYDVD LNDVLPEWVR VGLSASTGLY DATA SEQUENCE KETNTILSWS FTSKLKSNST HQTDALHFMF NQFSKDQKDL ILQGDATTGT DATA SEQUENCE DGNLELTRVS SNGSPEGSSV GRALFYAPVH IWESSAATVS FEATFAFLIK DATA SEQUENCE SPDSHPADGI AFFISNIDSS IPSGSTGRLL GLFPDAN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.575 177.584 -0.014 0.000 1.274 1 A CA 0.000 52.031 52.037 -0.011 0.000 0.836 1 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 2 D N 1.360 121.747 120.400 -0.020 0.000 2.295 2 D HA 0.487 5.127 4.640 -0.000 0.000 0.248 2 D C -0.379 175.906 176.300 -0.024 0.000 1.154 2 D CA 0.803 54.782 54.000 -0.035 0.000 0.857 2 D CB 1.151 41.918 40.800 -0.055 0.000 1.117 2 D HN 0.645 nan 8.370 nan 0.000 0.468 3 T N 2.338 116.877 114.554 -0.025 0.000 2.940 3 T HA 0.686 5.036 4.350 -0.000 0.000 0.288 3 T C -0.437 174.241 174.700 -0.037 0.000 1.033 3 T CA -0.698 61.400 62.100 -0.003 0.000 1.033 3 T CB 1.145 70.021 68.868 0.012 0.000 1.079 3 T HN 0.362 nan 8.240 nan 0.000 0.496 4 I N 0.485 121.056 120.570 0.002 0.000 2.908 4 I HA 0.756 4.926 4.170 -0.000 0.000 0.300 4 I C -2.065 174.096 176.117 0.073 0.000 1.385 4 I CA -1.665 59.609 61.300 -0.044 0.000 1.004 4 I CB 1.209 39.070 38.000 -0.231 0.000 1.309 4 I HN 0.519 nan 8.210 nan 0.000 0.449 5 V N 3.608 123.550 119.914 0.047 0.000 2.567 5 V HA 0.967 5.087 4.120 -0.000 0.000 0.298 5 V C -0.011 176.111 176.094 0.047 0.000 1.047 5 V CA 0.205 62.555 62.300 0.085 0.000 0.880 5 V CB 0.991 32.846 31.823 0.054 0.000 1.009 5 V HN 1.414 nan 8.190 nan 0.000 0.429 6 A N 3.749 126.631 122.820 0.102 0.000 2.583 6 A HA 0.969 5.288 4.320 -0.000 0.000 0.289 6 A C -1.067 176.600 177.584 0.138 0.000 1.151 6 A CA -0.316 51.758 52.037 0.062 0.000 0.695 6 A CB 2.244 21.315 19.000 0.118 0.000 1.290 6 A HN 1.747 nan 8.150 nan 0.000 0.419 7 V N -0.148 119.863 119.914 0.162 0.000 2.409 7 V HA 0.744 4.864 4.120 -0.000 0.000 0.291 7 V C -0.369 175.826 176.094 0.169 0.000 1.020 7 V CA -0.165 62.246 62.300 0.185 0.000 0.848 7 V CB 1.129 33.098 31.823 0.242 0.000 0.990 7 V HN 1.078 nan 8.190 nan 0.000 0.430 8 E N 6.566 126.847 120.200 0.135 0.000 2.191 8 E HA 0.574 4.923 4.350 -0.000 0.000 0.274 8 E C -1.312 175.335 176.600 0.079 0.000 0.948 8 E CA -1.006 55.465 56.400 0.117 0.000 0.802 8 E CB 2.089 31.871 29.700 0.137 0.000 1.137 8 E HN 0.852 nan 8.360 nan 0.000 0.397 9 L N 3.670 124.967 121.223 0.123 0.000 2.321 9 L HA 0.363 4.703 4.340 -0.000 0.000 0.272 9 L C -0.298 176.784 176.870 0.352 0.000 1.050 9 L CA -0.670 54.384 54.840 0.356 0.000 0.893 9 L CB 0.638 42.858 42.059 0.269 0.000 1.272 9 L HN 0.537 nan 8.230 nan 0.000 0.435 10 D N 2.222 122.698 120.400 0.126 0.000 2.428 10 D HA 0.090 4.729 4.640 -0.000 0.000 0.221 10 D C 1.279 177.452 176.300 -0.213 0.000 1.123 10 D CA 0.013 53.912 54.000 -0.168 0.000 0.869 10 D CB 1.812 42.240 40.800 -0.621 0.000 1.032 10 D HN 0.555 nan 8.370 nan 0.000 0.506 11 T N 0.586 115.028 114.554 -0.187 0.000 3.081 11 T HA -0.021 4.329 4.350 -0.000 0.000 0.255 11 T C 0.636 175.275 174.700 -0.101 0.000 1.113 11 T CA 0.217 62.138 62.100 -0.299 0.000 1.082 11 T CB -0.055 68.637 68.868 -0.293 0.000 0.939 11 T HN 0.311 nan 8.240 nan 0.000 0.506 12 Y N 2.988 123.229 120.300 -0.100 0.000 2.388 12 Y HA 0.430 4.979 4.550 -0.001 0.000 0.328 12 Y C -2.748 173.158 175.900 0.010 0.000 0.963 12 Y CA -3.186 54.879 58.100 -0.059 0.000 1.240 12 Y CB 1.782 40.213 38.460 -0.048 0.000 1.118 12 Y HN 0.015 nan 8.280 nan 0.000 0.484 13 P HA 0.084 nan 4.420 nan 0.000 0.269 13 P C -1.453 175.964 177.300 0.194 0.000 1.252 13 P CA 0.225 63.363 63.100 0.063 0.000 0.780 13 P CB 0.212 31.849 31.700 -0.106 0.000 0.829 14 N N 1.321 120.147 118.700 0.211 0.000 2.898 14 N HA 0.104 4.843 4.740 -0.000 0.000 0.245 14 N C 1.148 176.699 175.510 0.069 0.000 1.185 14 N CA -0.361 52.792 53.050 0.171 0.000 0.879 14 N CB 0.502 39.079 38.487 0.151 0.000 1.157 14 N HN 0.302 nan 8.380 nan 0.000 0.503 15 T N -2.374 112.200 114.554 0.033 0.000 2.962 15 T HA -0.153 4.197 4.350 -0.000 0.000 0.270 15 T C 1.251 175.952 174.700 0.001 0.000 1.088 15 T CA 0.969 63.063 62.100 -0.010 0.000 1.127 15 T CB -0.046 68.812 68.868 -0.017 0.000 0.883 15 T HN 0.221 nan 8.240 nan 0.000 0.493 16 D N 2.411 122.823 120.400 0.020 0.000 2.108 16 D HA -0.113 4.527 4.640 -0.000 0.000 0.190 16 D C 1.318 177.620 176.300 0.004 0.000 0.995 16 D CA 1.588 55.596 54.000 0.014 0.000 0.834 16 D CB -0.364 40.449 40.800 0.022 0.000 0.967 16 D HN 0.725 nan 8.370 nan 0.000 0.446 17 I N -2.271 118.304 120.570 0.008 0.000 2.528 17 I HA 0.330 4.499 4.170 -0.000 0.000 0.276 17 I C 0.862 176.971 176.117 -0.013 0.000 1.056 17 I CA 0.054 61.351 61.300 -0.004 0.000 1.858 17 I CB -0.712 37.290 38.000 0.003 0.000 1.448 17 I HN 0.170 nan 8.210 nan 0.000 0.776 18 G N 2.101 110.889 108.800 -0.021 0.000 2.296 18 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.282 18 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.282 18 G C -0.103 174.767 174.900 -0.050 0.000 1.014 18 G CA 0.562 45.639 45.100 -0.037 0.000 0.812 18 G HN 0.688 nan 8.290 nan 0.000 0.508 19 D N 0.396 120.776 120.400 -0.033 0.000 2.256 19 D HA 0.469 5.109 4.640 -0.000 0.000 0.250 19 D C -1.327 174.883 176.300 -0.151 0.000 1.093 19 D CA -1.703 52.269 54.000 -0.047 0.000 0.882 19 D CB 1.445 42.281 40.800 0.059 0.000 1.185 19 D HN 0.122 nan 8.370 nan 0.000 0.437 20 P HA 0.031 nan 4.420 nan 0.000 0.280 20 P C 0.299 177.380 177.300 -0.366 0.000 1.278 20 P CA -0.083 62.737 63.100 -0.466 0.000 0.787 20 P CB 0.296 31.461 31.700 -0.892 0.000 1.163 21 S N -2.413 113.087 115.700 -0.334 0.000 2.603 21 S HA 0.099 4.569 4.470 -0.000 0.000 0.220 21 S C 0.084 174.716 174.600 0.054 0.000 0.967 21 S CA 0.181 58.347 58.200 -0.056 0.000 0.920 21 S CB -1.235 62.056 63.200 0.151 0.000 0.773 21 S HN 0.560 nan 8.310 nan 0.000 0.529 22 Y N -2.854 117.411 120.300 -0.057 0.000 2.592 22 Y HA 0.653 5.202 4.550 -0.001 0.000 0.334 22 Y C -3.520 172.451 175.900 0.119 0.000 1.136 22 Y CA -3.254 54.833 58.100 -0.021 0.000 1.042 22 Y CB -0.004 38.448 38.460 -0.013 0.000 1.325 22 Y HN -0.253 nan 8.280 nan 0.000 0.457 23 P HA 0.082 nan 4.420 nan 0.000 0.263 23 P C -0.725 176.732 177.300 0.262 0.000 1.195 23 P CA 1.093 64.244 63.100 0.084 0.000 0.762 23 P CB 0.141 31.716 31.700 -0.209 0.000 0.799 24 H N 1.939 121.108 119.070 0.165 0.000 2.947 24 H HA 0.659 5.215 4.556 -0.000 0.000 0.290 24 H C -0.891 174.816 175.328 0.632 0.000 1.430 24 H CA -1.238 55.069 56.048 0.431 0.000 1.189 24 H CB 0.528 30.387 29.762 0.161 0.000 1.875 24 H HN 0.141 nan 8.280 nan 0.000 0.568 25 I N -0.668 120.156 120.570 0.423 0.000 2.465 25 I HA 0.774 4.944 4.170 -0.000 0.000 0.291 25 I C 0.236 176.457 176.117 0.173 0.000 1.014 25 I CA -0.430 60.953 61.300 0.139 0.000 1.093 25 I CB 2.004 39.927 38.000 -0.128 0.000 1.267 25 I HN 0.890 nan 8.210 nan 0.000 0.431 26 G N 4.701 113.580 108.800 0.133 0.000 2.690 26 G HA2 0.736 4.696 3.960 -0.000 0.000 0.293 26 G HA3 0.736 4.696 3.960 -0.000 0.000 0.293 26 G C -1.628 173.332 174.900 0.100 0.000 1.399 26 G CA -0.805 44.379 45.100 0.140 0.000 0.890 26 G HN 0.538 nan 8.290 nan 0.000 0.485 27 I N 1.677 122.277 120.570 0.050 0.000 2.297 27 I HA 0.234 4.403 4.170 -0.000 0.000 0.291 27 I C -0.813 175.301 176.117 -0.005 0.000 1.033 27 I CA -0.430 60.893 61.300 0.038 0.000 1.253 27 I CB 1.313 39.318 38.000 0.008 0.000 1.396 27 I HN 0.192 nan 8.210 nan 0.000 0.476 28 D N 8.134 128.605 120.400 0.117 0.000 2.274 28 D HA 0.358 4.997 4.640 -0.000 0.000 0.239 28 D C -0.278 176.108 176.300 0.144 0.000 1.104 28 D CA -0.118 53.971 54.000 0.149 0.000 0.840 28 D CB 1.764 42.912 40.800 0.580 0.000 1.100 28 D HN 0.161 nan 8.370 nan 0.000 0.477 29 I N 2.436 123.006 120.570 0.000 0.000 2.371 29 I HA 0.124 4.293 4.170 -0.000 0.000 0.282 29 I C 1.108 177.225 176.117 0.000 0.000 1.031 29 I CA -0.492 60.829 61.300 0.036 0.000 1.180 29 I CB 0.750 38.765 38.000 0.025 0.000 1.336 29 I HN 0.378 nan 8.210 nan 0.000 0.467 30 K N 1.472 121.930 120.400 0.095 0.000 3.377 30 K HA -0.230 4.090 4.320 -0.000 0.000 0.314 30 K C 0.486 176.986 176.600 -0.165 0.000 1.246 30 K CA 1.295 57.620 56.287 0.062 0.000 0.961 30 K CB -0.770 31.742 32.500 0.019 0.000 1.233 30 K HN 0.631 nan 8.250 nan 0.000 0.428 31 S N -0.670 114.768 115.700 -0.436 0.000 2.549 31 S HA 0.446 4.916 4.470 -0.000 0.000 0.280 31 S C 1.039 174.813 174.600 -1.377 0.000 1.109 31 S CA -0.459 57.260 58.200 -0.802 0.000 0.905 31 S CB 2.306 65.283 63.200 -0.372 0.000 1.081 31 S HN -0.008 nan 8.310 nan 0.000 0.477 32 V N 4.036 123.063 119.914 -1.477 0.000 2.453 32 V HA 0.039 4.159 4.120 -0.000 0.000 0.247 32 V C 1.305 177.258 176.094 -0.233 0.000 1.048 32 V CA 1.128 62.968 62.300 -0.767 0.000 1.049 32 V CB -0.785 30.912 31.823 -0.211 0.000 0.672 32 V HN 0.755 nan 8.190 nan 0.000 0.457 33 R N 2.397 122.750 120.500 -0.245 0.000 3.097 33 R HA 0.123 4.463 4.340 -0.000 0.000 0.212 33 R C 0.426 176.654 176.300 -0.120 0.000 1.651 33 R CA -0.027 55.997 56.100 -0.127 0.000 1.134 33 R CB -0.759 29.466 30.300 -0.124 0.000 1.241 33 R HN 0.518 nan 8.270 nan 0.000 0.640 34 S N 1.729 117.394 115.700 -0.058 0.000 2.691 34 S HA -0.128 4.342 4.470 -0.000 0.000 0.320 34 S C 1.090 175.605 174.600 -0.142 0.000 1.241 34 S CA 0.021 58.184 58.200 -0.063 0.000 1.028 34 S CB 0.545 63.766 63.200 0.036 0.000 0.726 34 S HN 0.424 nan 8.310 nan 0.000 0.488 35 K N 1.119 121.348 120.400 -0.285 0.000 2.243 35 K HA 0.229 4.548 4.320 -0.000 0.000 0.201 35 K C 0.696 177.144 176.600 -0.253 0.000 1.051 35 K CA 1.153 57.188 56.287 -0.420 0.000 0.970 35 K CB 0.134 31.931 32.500 -1.171 0.000 0.755 35 K HN 0.553 nan 8.250 nan 0.000 0.465 36 K N -1.016 119.274 120.400 -0.182 0.000 2.509 36 K HA 0.378 4.698 4.320 -0.000 0.000 0.266 36 K C -1.171 175.450 176.600 0.034 0.000 0.987 36 K CA -0.569 55.708 56.287 -0.016 0.000 0.868 36 K CB 2.136 34.679 32.500 0.071 0.000 1.421 36 K HN 0.050 nan 8.250 nan 0.000 0.444 37 T N -1.698 112.900 114.554 0.074 0.000 2.792 37 T HA 0.815 5.165 4.350 -0.000 0.000 0.303 37 T C -1.961 172.826 174.700 0.146 0.000 1.310 37 T CA -0.640 61.536 62.100 0.126 0.000 1.007 37 T CB 1.760 70.670 68.868 0.071 0.000 1.335 37 T HN 0.662 nan 8.240 nan 0.000 0.504 38 A N 1.685 124.634 122.820 0.214 0.000 2.480 38 A HA 0.672 4.991 4.320 -0.000 0.000 0.289 38 A C -0.487 177.315 177.584 0.363 0.000 1.044 38 A CA -0.816 51.360 52.037 0.232 0.000 0.761 38 A CB 1.285 20.381 19.000 0.160 0.000 1.289 38 A HN 1.128 nan 8.150 nan 0.000 0.401 39 K N 1.060 121.717 120.400 0.429 0.000 2.569 39 K HA 0.098 4.418 4.320 -0.000 0.000 0.280 39 K C -0.736 176.143 176.600 0.464 0.000 0.984 39 K CA 0.980 57.582 56.287 0.526 0.000 1.064 39 K CB 0.280 32.896 32.500 0.192 0.000 0.866 39 K HN 0.746 nan 8.250 nan 0.000 0.492 40 W N 5.154 126.614 121.300 0.266 0.000 2.728 40 W HA 0.315 4.977 4.660 0.003 0.000 0.324 40 W C -1.607 175.020 176.519 0.179 0.000 1.012 40 W CA -1.243 56.213 57.345 0.186 0.000 1.279 40 W CB 0.048 29.602 29.460 0.157 0.000 1.289 40 W HN 0.562 nan 8.180 nan 0.000 0.418 41 N N 6.306 125.246 118.700 0.398 0.000 2.448 41 N HA 0.127 4.867 4.740 -0.000 0.000 0.250 41 N C 0.671 176.303 175.510 0.203 0.000 1.136 41 N CA -0.208 52.948 53.050 0.177 0.000 0.953 41 N CB 0.671 39.261 38.487 0.172 0.000 1.251 41 N HN 0.497 nan 8.380 nan 0.000 0.502 42 M N 1.588 121.088 119.600 -0.166 0.000 2.240 42 M HA -0.003 4.477 4.480 -0.000 0.000 0.317 42 M C -0.467 175.864 176.300 0.052 0.000 1.087 42 M CA 0.527 55.779 55.300 -0.081 0.000 1.176 42 M CB 0.586 32.938 32.600 -0.412 0.000 1.439 42 M HN 0.364 nan 8.290 nan 0.000 0.452 43 Q N 3.370 123.188 119.800 0.031 0.000 2.394 43 Q HA 0.202 4.542 4.340 -0.000 0.000 0.261 43 Q C -1.660 174.234 176.000 -0.177 0.000 1.023 43 Q CA -0.382 55.236 55.803 -0.309 0.000 0.720 43 Q CB 1.329 29.431 28.738 -1.061 0.000 1.241 43 Q HN 0.762 nan 8.270 nan 0.000 0.483 44 D N 0.305 120.650 120.400 -0.092 0.000 2.450 44 D HA 0.198 4.838 4.640 -0.000 0.000 0.247 44 D C 1.207 177.483 176.300 -0.040 0.000 1.162 44 D CA 1.900 55.877 54.000 -0.039 0.000 0.879 44 D CB 0.453 41.228 40.800 -0.041 0.000 1.163 44 D HN 0.793 nan 8.370 nan 0.000 0.472 45 G N 2.387 111.191 108.800 0.007 0.000 2.179 45 G HA2 -0.287 3.672 3.960 -0.000 0.000 0.260 45 G HA3 -0.287 3.672 3.960 -0.000 0.000 0.260 45 G C 0.231 175.137 174.900 0.011 0.000 0.977 45 G CA 0.353 45.461 45.100 0.014 0.000 0.641 45 G HN 0.506 nan 8.290 nan 0.000 0.533 46 K N -0.022 120.367 120.400 -0.018 0.000 2.156 46 K HA 0.706 5.025 4.320 -0.000 0.000 0.250 46 K C 0.355 177.037 176.600 0.136 0.000 0.955 46 K CA -0.717 55.549 56.287 -0.035 0.000 0.855 46 K CB 2.022 34.342 32.500 -0.300 0.000 1.101 46 K HN 0.126 nan 8.250 nan 0.000 0.434 47 V N 2.316 122.314 119.914 0.140 0.000 2.488 47 V HA 0.457 4.577 4.120 -0.000 0.000 0.277 47 V C 0.790 176.983 176.094 0.165 0.000 1.046 47 V CA -0.184 62.192 62.300 0.128 0.000 0.986 47 V CB 0.858 32.707 31.823 0.043 0.000 0.989 47 V HN 0.838 nan 8.190 nan 0.000 0.475 48 G N 3.217 111.816 108.800 -0.334 0.000 2.667 48 G HA2 0.758 4.718 3.960 -0.000 0.000 0.310 48 G HA3 0.758 4.718 3.960 -0.000 0.000 0.310 48 G C -0.793 173.182 174.900 -1.542 0.000 1.259 48 G CA -0.518 43.794 45.100 -1.314 0.000 1.019 48 G HN 0.613 nan 8.290 nan 0.000 0.496 49 T N -0.662 113.099 114.554 -1.321 0.000 3.291 49 T HA 0.610 4.959 4.350 -0.000 0.000 0.344 49 T C -0.776 173.632 174.700 -0.486 0.000 1.293 49 T CA -0.009 61.653 62.100 -0.731 0.000 1.108 49 T CB 1.488 70.119 68.868 -0.395 0.000 1.231 49 T HN 1.150 nan 8.240 nan 0.000 0.474 50 A N 2.831 125.253 122.820 -0.665 0.000 2.386 50 A HA 0.877 5.197 4.320 -0.000 0.000 0.311 50 A C -1.365 175.693 177.584 -0.876 0.000 1.068 50 A CA -0.605 51.074 52.037 -0.596 0.000 0.743 50 A CB 0.909 19.561 19.000 -0.580 0.000 1.258 50 A HN 0.930 nan 8.150 nan 0.000 0.429 51 H N 0.181 119.081 119.070 -0.284 0.000 2.717 51 H HA 0.686 5.239 4.556 -0.005 0.000 0.366 51 H C -1.102 174.136 175.328 -0.150 0.000 1.132 51 H CA -0.387 55.525 56.048 -0.227 0.000 1.180 51 H CB 1.674 31.319 29.762 -0.195 0.000 1.678 51 H HN 0.502 nan 8.280 nan 0.000 0.537 52 I N 3.258 123.815 120.570 -0.021 0.000 2.689 52 I HA 0.423 4.592 4.170 -0.000 0.000 0.299 52 I C -0.993 175.054 176.117 -0.117 0.000 1.059 52 I CA -1.095 60.209 61.300 0.007 0.000 1.055 52 I CB 1.552 39.651 38.000 0.165 0.000 1.243 52 I HN 0.455 nan 8.210 nan 0.000 0.425 53 I N 2.993 123.479 120.570 -0.139 0.000 2.918 53 I HA 0.703 4.873 4.170 -0.000 0.000 0.301 53 I C -1.344 174.650 176.117 -0.206 0.000 1.312 53 I CA -1.745 59.389 61.300 -0.277 0.000 1.007 53 I CB 1.419 39.314 38.000 -0.174 0.000 1.281 53 I HN 0.595 nan 8.210 nan 0.000 0.440 54 Y N 2.668 122.656 120.300 -0.520 0.000 2.465 54 Y HA 0.636 5.184 4.550 -0.002 0.000 0.323 54 Y C -2.042 173.722 175.900 -0.227 0.000 1.191 54 Y CA -0.525 57.389 58.100 -0.310 0.000 1.082 54 Y CB 1.628 39.942 38.460 -0.243 0.000 1.334 54 Y HN 0.750 nan 8.280 nan 0.000 0.449 55 N N 2.911 121.060 118.700 -0.918 0.000 2.362 55 N HA 0.268 5.008 4.740 -0.000 0.000 0.298 55 N C 0.230 175.149 175.510 -0.984 0.000 1.048 55 N CA -0.383 52.236 53.050 -0.719 0.000 0.858 55 N CB 2.090 40.355 38.487 -0.371 0.000 1.218 55 N HN 0.685 nan 8.380 nan 0.000 0.488 56 S N 0.542 115.931 115.700 -0.518 0.000 2.400 56 S HA -0.080 4.390 4.470 -0.000 0.000 0.232 56 S C 1.627 176.121 174.600 -0.177 0.000 1.025 56 S CA 0.874 58.928 58.200 -0.243 0.000 0.993 56 S CB 0.088 63.255 63.200 -0.055 0.000 0.808 56 S HN 0.392 nan 8.310 nan 0.000 0.478 57 V N 1.373 121.172 119.914 -0.192 0.000 2.239 57 V HA -0.086 4.033 4.120 -0.000 0.000 0.242 57 V C 2.163 178.187 176.094 -0.117 0.000 1.038 57 V CA 1.816 64.044 62.300 -0.121 0.000 1.002 57 V CB -0.504 31.255 31.823 -0.106 0.000 0.641 57 V HN 0.406 nan 8.190 nan 0.000 0.449 58 D N 0.190 120.493 120.400 -0.161 0.000 2.183 58 D HA -0.078 4.562 4.640 -0.000 0.000 0.203 58 D C 1.093 177.346 176.300 -0.079 0.000 0.969 58 D CA 1.073 55.007 54.000 -0.112 0.000 0.842 58 D CB -0.160 40.571 40.800 -0.116 0.000 0.957 58 D HN 0.730 nan 8.370 nan 0.000 0.484 59 K N 0.107 120.412 120.400 -0.159 0.000 3.372 59 K HA -0.224 4.096 4.320 -0.000 0.000 0.272 59 K C -0.293 176.462 176.600 0.257 0.000 1.037 59 K CA 0.526 56.872 56.287 0.099 0.000 0.777 59 K CB -1.992 30.582 32.500 0.123 0.000 1.347 59 K HN 0.144 nan 8.250 nan 0.000 0.460 60 R N 1.275 121.948 120.500 0.288 0.000 2.621 60 R HA 0.497 4.837 4.340 -0.000 0.000 0.284 60 R C -1.505 175.029 176.300 0.389 0.000 0.998 60 R CA -1.264 54.986 56.100 0.250 0.000 0.895 60 R CB 1.155 31.508 30.300 0.088 0.000 1.195 60 R HN 0.280 nan 8.270 nan 0.000 0.450 61 L N 3.509 124.892 121.223 0.266 0.000 2.272 61 L HA 0.426 4.765 4.340 -0.000 0.000 0.284 61 L C -1.281 175.696 176.870 0.178 0.000 1.045 61 L CA 0.013 54.990 54.840 0.228 0.000 0.842 61 L CB 0.970 43.161 42.059 0.220 0.000 1.224 61 L HN 0.560 nan 8.230 nan 0.000 0.430 62 S N 3.496 119.272 115.700 0.127 0.000 2.503 62 S HA 0.990 5.460 4.470 -0.000 0.000 0.301 62 S C -0.441 174.195 174.600 0.060 0.000 1.087 62 S CA -0.551 57.697 58.200 0.080 0.000 1.042 62 S CB 1.899 65.123 63.200 0.038 0.000 1.043 62 S HN 0.834 nan 8.310 nan 0.000 0.489 63 A N 1.340 124.188 122.820 0.046 0.000 2.572 63 A HA 0.885 5.205 4.320 -0.000 0.000 0.295 63 A C -1.028 176.544 177.584 -0.020 0.000 1.072 63 A CA -0.939 51.110 52.037 0.020 0.000 0.691 63 A CB 1.494 20.517 19.000 0.039 0.000 1.291 63 A HN 1.645 nan 8.150 nan 0.000 0.404 64 V N -0.276 119.611 119.914 -0.045 0.000 2.655 64 V HA 0.766 4.886 4.120 -0.000 0.000 0.301 64 V C -0.510 175.519 176.094 -0.110 0.000 1.082 64 V CA -0.667 61.591 62.300 -0.069 0.000 0.899 64 V CB 0.675 32.473 31.823 -0.041 0.000 1.014 64 V HN 1.413 nan 8.190 nan 0.000 0.429 65 V N 2.007 121.799 119.914 -0.204 0.000 2.834 65 V HA 1.023 5.143 4.120 -0.000 0.000 0.313 65 V C 0.351 176.315 176.094 -0.216 0.000 1.060 65 V CA 0.187 62.327 62.300 -0.268 0.000 0.989 65 V CB 1.185 32.664 31.823 -0.573 0.000 1.041 65 V HN 1.783 nan 8.190 nan 0.000 0.459 66 S N 1.374 116.910 115.700 -0.273 0.000 2.611 66 S HA 0.741 5.211 4.470 -0.000 0.000 0.270 66 S C -2.007 172.317 174.600 -0.459 0.000 1.131 66 S CA -0.662 57.382 58.200 -0.261 0.000 0.826 66 S CB 1.417 64.555 63.200 -0.103 0.000 1.095 66 S HN 0.760 nan 8.310 nan 0.000 0.461 67 Y N 0.244 120.579 120.300 0.057 0.000 2.605 67 Y HA 0.681 5.231 4.550 0.001 0.000 0.343 67 Y C -2.398 173.514 175.900 0.020 0.000 1.036 67 Y CA -2.217 55.900 58.100 0.029 0.000 1.065 67 Y CB 0.937 39.445 38.460 0.080 0.000 1.288 67 Y HN 0.489 nan 8.280 nan 0.000 0.481 68 P HA 0.061 nan 4.420 nan 0.000 0.269 68 P C -0.279 177.078 177.300 0.095 0.000 1.217 68 P CA 0.468 63.626 63.100 0.098 0.000 0.783 68 P CB 0.398 32.138 31.700 0.066 0.000 0.898 69 N N -2.031 116.705 118.700 0.060 0.000 2.889 69 N HA -0.282 4.457 4.740 -0.000 0.000 0.234 69 N C 0.060 175.609 175.510 0.065 0.000 0.915 69 N CA 1.212 54.292 53.050 0.049 0.000 1.025 69 N CB -1.867 36.643 38.487 0.039 0.000 1.073 69 N HN 0.593 nan 8.380 nan 0.000 0.613 70 A N 0.293 123.174 122.820 0.102 0.000 2.295 70 A HA 0.521 4.841 4.320 -0.000 0.000 0.318 70 A C -0.375 177.278 177.584 0.114 0.000 1.134 70 A CA -0.426 51.688 52.037 0.129 0.000 0.827 70 A CB 0.721 19.853 19.000 0.221 0.000 1.136 70 A HN 0.171 nan 8.150 nan 0.000 0.493 71 D N 0.657 121.120 120.400 0.105 0.000 2.372 71 D HA 0.500 5.140 4.640 -0.000 0.000 0.243 71 D C 0.560 176.918 176.300 0.097 0.000 1.121 71 D CA 0.819 54.868 54.000 0.082 0.000 0.898 71 D CB 1.320 42.163 40.800 0.071 0.000 1.202 71 D HN 0.725 nan 8.370 nan 0.000 0.428 72 A N 1.085 123.939 122.820 0.058 0.000 2.247 72 A HA 0.709 5.029 4.320 -0.000 0.000 0.313 72 A C 0.117 177.725 177.584 0.040 0.000 1.109 72 A CA -0.500 51.558 52.037 0.035 0.000 0.890 72 A CB 1.069 20.064 19.000 -0.007 0.000 1.239 72 A HN 0.497 nan 8.150 nan 0.000 0.506 73 T N -1.250 113.307 114.554 0.005 0.000 2.887 73 T HA 0.680 5.030 4.350 -0.000 0.000 0.288 73 T C -0.549 174.144 174.700 -0.010 0.000 1.021 73 T CA -0.342 61.768 62.100 0.017 0.000 1.000 73 T CB 1.248 70.125 68.868 0.015 0.000 1.034 73 T HN 0.642 nan 8.240 nan 0.000 0.467 74 S N 1.324 117.036 115.700 0.019 0.000 2.541 74 S HA 0.816 5.285 4.470 -0.000 0.000 0.280 74 S C -1.217 173.408 174.600 0.042 0.000 1.112 74 S CA -0.599 57.611 58.200 0.017 0.000 0.925 74 S CB 1.422 64.632 63.200 0.016 0.000 1.067 74 S HN 1.119 nan 8.310 nan 0.000 0.479 75 V N 0.479 120.420 119.914 0.045 0.000 3.000 75 V HA 0.829 4.949 4.120 -0.000 0.000 0.300 75 V C -0.763 175.383 176.094 0.087 0.000 1.251 75 V CA -0.787 61.557 62.300 0.073 0.000 0.972 75 V CB 1.528 33.400 31.823 0.081 0.000 1.065 75 V HN 0.727 nan 8.190 nan 0.000 0.431 76 S N 1.880 117.650 115.700 0.117 0.000 2.564 76 S HA 0.812 5.282 4.470 -0.000 0.000 0.274 76 S C -1.633 173.110 174.600 0.239 0.000 1.124 76 S CA -0.691 57.596 58.200 0.145 0.000 0.869 76 S CB 2.169 65.427 63.200 0.097 0.000 1.105 76 S HN 0.974 nan 8.310 nan 0.000 0.472 77 Y N 0.989 121.330 120.300 0.069 0.000 2.421 77 Y HA 0.335 4.884 4.550 -0.002 0.000 0.339 77 Y C -1.266 174.683 175.900 0.082 0.000 0.996 77 Y CA -0.770 57.371 58.100 0.068 0.000 1.046 77 Y CB 1.192 39.692 38.460 0.067 0.000 1.226 77 Y HN 0.539 nan 8.280 nan 0.000 0.445 78 D N 4.983 125.123 120.400 -0.434 0.000 2.325 78 D HA 0.290 4.930 4.640 -0.000 0.000 0.251 78 D C -1.236 174.844 176.300 -0.367 0.000 1.196 78 D CA 0.618 54.450 54.000 -0.280 0.000 0.866 78 D CB 1.726 42.391 40.800 -0.226 0.000 1.101 78 D HN 0.314 nan 8.370 nan 0.000 0.476 79 V N 3.876 123.750 119.914 -0.066 0.000 2.624 79 V HA 0.022 4.141 4.120 -0.000 0.000 0.294 79 V C 0.710 176.886 176.094 0.137 0.000 1.077 79 V CA -0.667 61.635 62.300 0.004 0.000 0.905 79 V CB 1.971 33.840 31.823 0.077 0.000 1.025 79 V HN 0.369 nan 8.190 nan 0.000 0.440 80 D N 3.839 124.310 120.400 0.119 0.000 2.127 80 D HA -0.155 4.484 4.640 -0.000 0.000 0.190 80 D C 1.700 178.144 176.300 0.240 0.000 1.000 80 D CA 2.815 56.925 54.000 0.183 0.000 0.839 80 D CB 0.229 41.096 40.800 0.111 0.000 0.955 80 D HN 0.756 nan 8.370 nan 0.000 0.446 81 L N -1.191 120.101 121.223 0.116 0.000 3.558 81 L HA -0.282 4.058 4.340 -0.000 0.000 0.422 81 L C 0.773 177.703 176.870 0.099 0.000 0.740 81 L CA 1.406 56.280 54.840 0.057 0.000 2.578 81 L CB -1.732 40.262 42.059 -0.109 0.000 1.116 81 L HN 0.179 nan 8.230 nan 0.000 0.626 82 N N -0.521 118.256 118.700 0.128 0.000 2.463 82 N HA 0.031 4.771 4.740 -0.000 0.000 0.181 82 N C 0.790 176.351 175.510 0.085 0.000 1.078 82 N CA 1.212 54.333 53.050 0.117 0.000 0.902 82 N CB -0.190 38.370 38.487 0.122 0.000 0.970 82 N HN 0.563 nan 8.380 nan 0.000 0.451 83 D N 0.219 120.663 120.400 0.074 0.000 2.389 83 D HA 0.072 4.712 4.640 -0.000 0.000 0.206 83 D C 1.779 178.111 176.300 0.054 0.000 1.055 83 D CA 0.184 54.219 54.000 0.058 0.000 0.856 83 D CB 0.515 41.346 40.800 0.052 0.000 0.957 83 D HN 0.124 nan 8.370 nan 0.000 0.509 84 V N 0.487 120.436 119.914 0.059 0.000 2.326 84 V HA 0.059 4.179 4.120 -0.000 0.000 0.237 84 V C 1.352 177.477 176.094 0.051 0.000 1.044 84 V CA 0.567 62.899 62.300 0.054 0.000 1.035 84 V CB -0.465 31.392 31.823 0.057 0.000 0.675 84 V HN -0.026 nan 8.190 nan 0.000 0.470 85 L N 1.371 122.628 121.223 0.056 0.000 2.399 85 L HA 0.448 4.787 4.340 -0.000 0.000 0.265 85 L C -2.235 174.681 176.870 0.076 0.000 1.089 85 L CA -1.803 53.073 54.840 0.061 0.000 0.802 85 L CB 0.610 42.704 42.059 0.058 0.000 1.180 85 L HN 0.145 nan 8.230 nan 0.000 0.454 86 P HA 0.019 nan 4.420 nan 0.000 0.272 86 P C 0.285 177.660 177.300 0.125 0.000 1.240 86 P CA -0.337 62.818 63.100 0.091 0.000 0.791 86 P CB 0.676 32.436 31.700 0.099 0.000 0.978 87 E N 0.411 120.667 120.200 0.092 0.000 2.070 87 E HA -0.170 4.180 4.350 -0.000 0.000 0.197 87 E C -0.392 176.338 176.600 0.216 0.000 1.004 87 E CA 1.091 57.556 56.400 0.107 0.000 0.805 87 E CB -0.019 29.550 29.700 -0.217 0.000 0.744 87 E HN 0.432 nan 8.360 nan 0.000 0.451 88 W N -0.105 121.255 121.300 0.100 0.000 2.429 88 W HA 0.412 5.072 4.660 -0.000 0.000 0.314 88 W C -0.612 175.992 176.519 0.142 0.000 1.062 88 W CA -0.743 56.716 57.345 0.191 0.000 1.211 88 W CB 1.435 30.886 29.460 -0.015 0.000 1.305 88 W HN -0.218 nan 8.180 nan 0.000 0.476 89 V N 2.621 122.810 119.914 0.459 0.000 3.103 89 V HA 0.586 4.706 4.120 -0.000 0.000 0.311 89 V C -0.993 175.279 176.094 0.296 0.000 1.322 89 V CA -1.337 61.137 62.300 0.290 0.000 1.063 89 V CB 2.379 34.318 31.823 0.193 0.000 1.090 89 V HN 0.386 nan 8.190 nan 0.000 0.462 90 R N -0.487 120.141 120.500 0.213 0.000 2.807 90 R HA 0.844 5.183 4.340 -0.000 0.000 0.276 90 R C -1.897 174.539 176.300 0.226 0.000 0.979 90 R CA -0.315 55.912 56.100 0.211 0.000 0.928 90 R CB 2.094 32.489 30.300 0.158 0.000 1.191 90 R HN 0.480 nan 8.270 nan 0.000 0.471 91 V N 2.450 122.497 119.914 0.222 0.000 2.628 91 V HA 0.927 5.047 4.120 -0.000 0.000 0.306 91 V C 0.029 176.310 176.094 0.312 0.000 1.045 91 V CA 0.215 62.669 62.300 0.257 0.000 0.905 91 V CB 1.815 33.646 31.823 0.013 0.000 0.997 91 V HN 0.989 nan 8.190 nan 0.000 0.436 92 G N 3.624 112.624 108.800 0.333 0.000 2.634 92 G HA2 0.741 4.701 3.960 -0.000 0.000 0.309 92 G HA3 0.741 4.701 3.960 -0.000 0.000 0.309 92 G C -2.085 172.570 174.900 -0.407 0.000 1.299 92 G CA -0.583 44.632 45.100 0.191 0.000 0.798 92 G HN 0.783 nan 8.290 nan 0.000 0.490 93 L N -0.618 120.263 121.223 -0.570 0.000 2.540 93 L HA 0.936 5.275 4.340 -0.000 0.000 0.256 93 L C 0.048 176.700 176.870 -0.363 0.000 1.001 93 L CA -0.750 53.697 54.840 -0.656 0.000 0.843 93 L CB 1.908 43.576 42.059 -0.652 0.000 1.436 93 L HN 1.267 nan 8.230 nan 0.000 0.410 94 S N -0.332 115.251 115.700 -0.195 0.000 2.656 94 S HA 0.993 5.462 4.470 -0.000 0.000 0.265 94 S C -1.593 172.997 174.600 -0.016 0.000 1.132 94 S CA -0.158 58.038 58.200 -0.006 0.000 0.819 94 S CB 1.523 64.873 63.200 0.249 0.000 1.119 94 S HN 2.200 nan 8.310 nan 0.000 0.476 95 A N 0.511 123.330 122.820 -0.003 0.000 2.586 95 A HA 0.773 5.093 4.320 -0.000 0.000 0.296 95 A C -0.443 177.139 177.584 -0.003 0.000 1.040 95 A CA -0.088 51.948 52.037 -0.002 0.000 0.701 95 A CB 0.506 19.496 19.000 -0.016 0.000 1.277 95 A HN 2.257 nan 8.150 nan 0.000 0.413 96 S N 0.054 115.755 115.700 0.003 0.000 2.677 96 S HA 0.979 5.449 4.470 -0.000 0.000 0.304 96 S C -0.184 174.416 174.600 0.001 0.000 1.108 96 S CA 0.045 58.243 58.200 -0.002 0.000 0.944 96 S CB 1.856 65.053 63.200 -0.006 0.000 1.127 96 S HN 2.355 nan 8.310 nan 0.000 0.511 97 T N -3.191 111.360 114.554 -0.004 0.000 2.932 97 T HA 0.769 5.119 4.350 -0.000 0.000 0.318 97 T C 0.249 174.937 174.700 -0.019 0.000 1.265 97 T CA -0.134 61.965 62.100 -0.001 0.000 1.036 97 T CB 1.184 70.061 68.868 0.015 0.000 1.209 97 T HN 1.217 nan 8.240 nan 0.000 0.484 98 G N 0.798 109.579 108.800 -0.033 0.000 3.198 98 G HA2 0.210 4.170 3.960 -0.000 0.000 0.212 98 G HA3 0.210 4.170 3.960 -0.000 0.000 0.212 98 G C 0.710 175.551 174.900 -0.098 0.000 1.467 98 G CA -0.063 45.003 45.100 -0.057 0.000 0.740 98 G HN 0.603 nan 8.290 nan 0.000 0.930 99 L N -0.088 121.053 121.223 -0.137 0.000 2.168 99 L HA 0.415 4.754 4.340 -0.000 0.000 0.203 99 L C 0.791 177.362 176.870 -0.497 0.000 1.078 99 L CA 1.092 55.752 54.840 -0.300 0.000 0.780 99 L CB -0.359 41.515 42.059 -0.309 0.000 0.939 99 L HN 0.187 nan 8.230 nan 0.000 0.451 100 Y N -0.205 120.059 120.300 -0.059 0.000 2.772 100 Y HA 0.390 4.940 4.550 -0.001 0.000 0.324 100 Y C 0.383 176.282 175.900 -0.001 0.000 1.169 100 Y CA -1.029 57.072 58.100 0.002 0.000 1.198 100 Y CB 0.828 39.328 38.460 0.065 0.000 1.402 100 Y HN -0.156 nan 8.280 nan 0.000 0.577 101 K N 0.484 121.016 120.400 0.219 0.000 2.378 101 K HA 0.783 5.103 4.320 -0.000 0.000 0.244 101 K C -1.655 175.014 176.600 0.114 0.000 1.039 101 K CA -1.001 55.357 56.287 0.118 0.000 0.863 101 K CB 3.034 35.583 32.500 0.081 0.000 1.326 101 K HN 0.781 nan 8.250 nan 0.000 0.460 102 E N -0.963 119.281 120.200 0.074 0.000 2.418 102 E HA 0.045 4.394 4.350 -0.000 0.000 0.283 102 E C -1.409 175.219 176.600 0.047 0.000 1.178 102 E CA -0.914 55.524 56.400 0.062 0.000 0.929 102 E CB 0.269 30.008 29.700 0.065 0.000 1.177 102 E HN 0.689 nan 8.360 nan 0.000 0.429 103 T N 0.812 115.395 114.554 0.049 0.000 2.899 103 T HA 0.456 4.806 4.350 -0.000 0.000 0.295 103 T C -0.059 174.670 174.700 0.049 0.000 1.033 103 T CA -0.712 61.416 62.100 0.046 0.000 1.084 103 T CB 0.481 69.383 68.868 0.055 0.000 0.979 103 T HN 0.453 nan 8.240 nan 0.000 0.532 104 N N 1.705 120.425 118.700 0.034 0.000 2.707 104 N HA 0.287 5.027 4.740 -0.000 0.000 0.249 104 N C -1.334 174.178 175.510 0.003 0.000 1.299 104 N CA -0.362 52.700 53.050 0.020 0.000 0.769 104 N CB 1.919 40.402 38.487 -0.007 0.000 1.236 104 N HN 0.661 nan 8.380 nan 0.000 0.524 105 T N 1.741 116.331 114.554 0.059 0.000 2.876 105 T HA 0.674 5.024 4.350 -0.000 0.000 0.289 105 T C -0.120 174.657 174.700 0.128 0.000 1.014 105 T CA -0.372 61.769 62.100 0.068 0.000 0.986 105 T CB 1.462 70.387 68.868 0.096 0.000 1.021 105 T HN 0.216 nan 8.240 nan 0.000 0.458 106 I N 2.445 123.059 120.570 0.073 0.000 2.499 106 I HA 0.446 4.615 4.170 -0.000 0.000 0.288 106 I C 0.285 176.521 176.117 0.198 0.000 1.048 106 I CA -0.766 60.601 61.300 0.111 0.000 1.062 106 I CB 1.977 39.872 38.000 -0.174 0.000 1.238 106 I HN 0.456 nan 8.210 nan 0.000 0.426 107 L N 3.109 124.449 121.223 0.194 0.000 2.463 107 L HA 0.246 4.586 4.340 -0.000 0.000 0.219 107 L C 0.861 177.807 176.870 0.126 0.000 1.088 107 L CA 0.596 55.537 54.840 0.169 0.000 0.849 107 L CB 0.424 42.551 42.059 0.112 0.000 1.012 107 L HN 0.852 nan 8.230 nan 0.000 0.468 108 S N -1.847 113.950 115.700 0.162 0.000 2.569 108 S HA 0.505 4.975 4.470 -0.000 0.000 0.280 108 S C -1.894 172.917 174.600 0.352 0.000 1.111 108 S CA -0.576 57.722 58.200 0.164 0.000 0.887 108 S CB 2.041 65.302 63.200 0.102 0.000 1.095 108 S HN 0.113 nan 8.310 nan 0.000 0.476 109 W N 2.666 124.082 121.300 0.194 0.000 2.934 109 W HA 0.597 5.259 4.660 0.003 0.000 0.333 109 W C -0.985 175.622 176.519 0.147 0.000 1.035 109 W CA -0.681 56.855 57.345 0.318 0.000 1.256 109 W CB 1.603 31.415 29.460 0.586 0.000 1.306 109 W HN 0.839 nan 8.180 nan 0.000 0.430 110 S N 5.468 121.315 115.700 0.246 0.000 2.482 110 S HA 0.844 5.314 4.470 -0.000 0.000 0.303 110 S C -1.650 172.713 174.600 -0.393 0.000 1.091 110 S CA -0.173 57.900 58.200 -0.211 0.000 1.057 110 S CB 0.801 63.883 63.200 -0.197 0.000 1.031 110 S HN 0.248 nan 8.310 nan 0.000 0.485 111 F N 2.545 121.779 119.950 -1.193 0.000 2.588 111 F HA 0.530 5.055 4.527 -0.003 0.000 0.318 111 F C -0.596 174.713 175.800 -0.818 0.000 1.155 111 F CA -0.064 57.256 58.000 -1.134 0.000 0.967 111 F CB 2.303 40.260 39.000 -1.738 0.000 1.236 111 F HN 0.585 nan 8.300 nan 0.000 0.455 112 T N 2.487 116.768 114.554 -0.456 0.000 2.933 112 T HA 0.667 5.017 4.350 -0.000 0.000 0.305 112 T C -1.275 173.380 174.700 -0.074 0.000 1.092 112 T CA -0.984 61.029 62.100 -0.145 0.000 1.008 112 T CB 1.755 70.533 68.868 -0.150 0.000 1.102 112 T HN 0.556 nan 8.240 nan 0.000 0.469 113 S N 1.893 117.636 115.700 0.071 0.000 2.540 113 S HA 0.797 5.267 4.470 -0.000 0.000 0.275 113 S C -1.418 173.198 174.600 0.028 0.000 1.123 113 S CA -1.176 57.088 58.200 0.107 0.000 0.907 113 S CB 1.927 65.247 63.200 0.201 0.000 1.081 113 S HN 0.611 nan 8.310 nan 0.000 0.476 114 K N 1.100 121.503 120.400 0.006 0.000 2.375 114 K HA 0.712 5.032 4.320 -0.000 0.000 0.249 114 K C -1.641 174.907 176.600 -0.086 0.000 0.942 114 K CA -0.623 55.629 56.287 -0.059 0.000 0.806 114 K CB 2.250 34.722 32.500 -0.047 0.000 1.227 114 K HN 0.570 nan 8.250 nan 0.000 0.430 115 L N 2.366 123.493 121.223 -0.161 0.000 2.385 115 L HA 0.490 4.829 4.340 -0.000 0.000 0.273 115 L C -0.750 176.060 176.870 -0.100 0.000 0.990 115 L CA -0.180 54.574 54.840 -0.144 0.000 0.821 115 L CB 1.389 43.287 42.059 -0.268 0.000 1.279 115 L HN 0.615 nan 8.230 nan 0.000 0.412 116 K N 1.311 121.678 120.400 -0.055 0.000 1.850 116 K HA 0.818 5.137 4.320 -0.000 0.000 0.251 116 K C 0.073 176.662 176.600 -0.018 0.000 0.971 116 K CA -0.189 56.077 56.287 -0.036 0.000 0.853 116 K CB 1.261 33.744 32.500 -0.029 0.000 1.870 116 K HN 0.680 nan 8.250 nan 0.000 0.704 117 S N 0.278 115.976 115.700 -0.004 0.000 4.125 117 S HA -0.320 4.149 4.470 -0.000 0.000 0.626 117 S C 0.250 174.856 174.600 0.010 0.000 1.914 117 S CA 0.854 59.059 58.200 0.008 0.000 4.197 117 S CB -1.892 61.312 63.200 0.007 0.000 0.207 117 S HN 0.963 nan 8.310 nan 0.000 0.520 118 N N 0.929 119.635 118.700 0.008 0.000 2.604 118 N HA -0.231 4.509 4.740 -0.000 0.000 0.246 118 N C 0.618 176.124 175.510 -0.007 0.000 1.190 118 N CA 2.090 55.140 53.050 -0.000 0.000 0.738 118 N CB -1.980 36.499 38.487 -0.014 0.000 1.125 118 N HN 1.808 nan 8.380 nan 0.000 0.561 119 S N -2.477 113.243 115.700 0.033 0.000 2.892 119 S HA -0.356 4.114 4.470 -0.000 0.000 0.344 119 S C 1.249 175.902 174.600 0.089 0.000 1.255 119 S CA 1.812 60.074 58.200 0.103 0.000 1.028 119 S CB -1.365 61.887 63.200 0.086 0.000 1.045 119 S HN 0.717 nan 8.310 nan 0.000 0.697 120 T N 1.157 115.620 114.554 -0.151 0.000 2.995 120 T HA -0.046 4.304 4.350 -0.000 0.000 0.269 120 T C 0.431 174.364 174.700 -1.278 0.000 1.091 120 T CA 0.888 62.653 62.100 -0.558 0.000 1.128 120 T CB -0.391 68.307 68.868 -0.282 0.000 0.891 120 T HN 0.929 nan 8.240 nan 0.000 0.492 121 H N 0.841 119.910 119.070 -0.003 0.000 2.750 121 H HA -0.164 4.390 4.556 -0.003 0.000 0.327 121 H C 0.327 175.649 175.328 -0.010 0.000 1.199 121 H CA 0.791 56.834 56.048 -0.009 0.000 1.149 121 H CB -2.422 27.335 29.762 -0.009 0.000 1.543 121 H HN 0.555 nan 8.280 nan 0.000 0.427 122 Q N -0.183 119.589 119.800 -0.046 0.000 2.622 122 Q HA 0.228 4.568 4.340 -0.000 0.000 0.208 122 Q C 0.243 176.230 176.000 -0.023 0.000 0.911 122 Q CA 0.380 56.161 55.803 -0.036 0.000 0.893 122 Q CB 0.644 29.345 28.738 -0.062 0.000 1.124 122 Q HN 0.434 nan 8.270 nan 0.000 0.634 123 T N 0.647 115.179 114.554 -0.038 0.000 0.541 123 T HA -0.108 4.241 4.350 -0.000 0.000 0.774 123 T C -1.951 172.705 174.700 -0.072 0.000 0.992 123 T CA 0.245 62.313 62.100 -0.053 0.000 4.077 123 T CB -0.181 68.663 68.868 -0.041 0.000 2.303 123 T HN 0.421 nan 8.240 nan 0.000 0.398 124 D N 1.276 121.604 120.400 -0.121 0.000 2.696 124 D HA 0.716 5.356 4.640 -0.000 0.000 0.251 124 D C -0.386 175.804 176.300 -0.182 0.000 1.188 124 D CA 0.367 54.274 54.000 -0.155 0.000 0.876 124 D CB 1.622 42.282 40.800 -0.234 0.000 1.334 124 D HN 0.842 nan 8.370 nan 0.000 0.540 125 A N 1.806 124.560 122.820 -0.110 0.000 2.532 125 A HA 0.916 5.235 4.320 -0.000 0.000 0.290 125 A C -1.758 175.815 177.584 -0.018 0.000 1.143 125 A CA -0.773 51.219 52.037 -0.074 0.000 0.728 125 A CB 1.412 20.387 19.000 -0.042 0.000 1.317 125 A HN 0.584 nan 8.150 nan 0.000 0.414 126 L N 0.877 122.122 121.223 0.036 0.000 2.588 126 L HA 0.741 5.081 4.340 -0.000 0.000 0.263 126 L C -1.324 175.676 176.870 0.218 0.000 0.935 126 L CA -0.266 54.644 54.840 0.117 0.000 0.891 126 L CB 2.031 44.172 42.059 0.136 0.000 1.318 126 L HN 1.195 nan 8.230 nan 0.000 0.409 127 H N 3.841 122.970 119.070 0.099 0.000 2.941 127 H HA 0.911 5.440 4.556 -0.045 0.000 0.344 127 H C -1.678 173.732 175.328 0.138 0.000 1.235 127 H CA -0.914 55.153 56.048 0.032 0.000 1.149 127 H CB 1.911 31.637 29.762 -0.060 0.000 1.885 127 H HN 0.863 nan 8.280 nan 0.000 0.558 128 F N -0.322 119.829 119.950 0.334 0.000 2.791 128 F HA 0.470 4.997 4.527 -0.001 0.000 0.322 128 F C -2.405 173.179 175.800 -0.360 0.000 1.117 128 F CA -1.103 56.886 58.000 -0.017 0.000 0.953 128 F CB 0.312 39.144 39.000 -0.280 0.000 1.254 128 F HN 0.644 nan 8.300 nan 0.000 0.461 129 M N 2.918 122.339 119.600 -0.299 0.000 2.501 129 M HA 0.771 5.251 4.480 -0.000 0.000 0.293 129 M C -1.892 174.114 176.300 -0.490 0.000 1.192 129 M CA -0.432 54.666 55.300 -0.336 0.000 0.886 129 M CB 2.692 35.167 32.600 -0.209 0.000 1.710 129 M HN 0.583 nan 8.290 nan 0.000 0.457 130 F N 0.347 120.341 119.950 0.073 0.000 2.631 130 F HA 0.603 5.142 4.527 0.020 0.000 0.328 130 F C 0.242 175.930 175.800 -0.187 0.000 1.067 130 F CA -0.339 57.597 58.000 -0.107 0.000 0.969 130 F CB 1.875 40.686 39.000 -0.315 0.000 1.332 130 F HN 0.741 nan 8.300 nan 0.000 0.490 131 N N -1.213 117.436 118.700 -0.086 0.000 2.152 131 N HA 0.010 4.750 4.740 -0.000 0.000 0.309 131 N C -0.798 174.664 175.510 -0.081 0.000 1.006 131 N CA -0.328 52.676 53.050 -0.077 0.000 0.678 131 N CB 0.222 38.706 38.487 -0.003 0.000 2.012 131 N HN 0.384 nan 8.380 nan 0.000 0.795 132 Q N 0.608 120.376 119.800 -0.053 0.000 2.560 132 Q HA 0.429 4.768 4.340 -0.000 0.000 0.238 132 Q C -1.428 174.618 176.000 0.076 0.000 1.079 132 Q CA -0.147 55.674 55.803 0.030 0.000 0.866 132 Q CB 0.174 28.949 28.738 0.062 0.000 1.153 132 Q HN 0.226 nan 8.270 nan 0.000 0.530 133 F N 2.087 122.107 119.950 0.115 0.000 2.600 133 F HA 0.094 4.623 4.527 0.004 0.000 0.345 133 F C 1.033 176.859 175.800 0.043 0.000 1.271 133 F CA -0.672 57.367 58.000 0.066 0.000 1.138 133 F CB 0.275 39.303 39.000 0.046 0.000 1.449 133 F HN 0.411 nan 8.300 nan 0.000 0.645 134 S N 2.909 118.759 115.700 0.250 0.000 2.606 134 S HA 0.248 4.718 4.470 -0.000 0.000 0.257 134 S C -0.236 174.426 174.600 0.103 0.000 1.327 134 S CA -1.027 57.260 58.200 0.144 0.000 0.984 134 S CB 0.707 63.975 63.200 0.114 0.000 0.941 134 S HN 0.529 nan 8.310 nan 0.000 0.576 135 K N 1.449 121.885 120.400 0.060 0.000 2.297 135 K HA 0.266 4.585 4.320 -0.000 0.000 0.286 135 K C -0.604 176.003 176.600 0.012 0.000 1.053 135 K CA -0.049 56.253 56.287 0.025 0.000 0.940 135 K CB -0.015 32.496 32.500 0.018 0.000 1.019 135 K HN 0.813 nan 8.250 nan 0.000 0.475 136 D N 2.310 122.703 120.400 -0.011 0.000 3.335 136 D HA -0.143 4.497 4.640 -0.000 0.000 0.254 136 D C 0.051 176.336 176.300 -0.026 0.000 1.055 136 D CA 0.155 54.138 54.000 -0.028 0.000 0.971 136 D CB -0.718 40.067 40.800 -0.024 0.000 0.990 136 D HN 0.562 nan 8.370 nan 0.000 0.423 137 Q N 1.167 120.944 119.800 -0.038 0.000 1.967 137 Q HA -0.040 4.300 4.340 -0.000 0.000 0.202 137 Q C 1.683 177.638 176.000 -0.075 0.000 0.985 137 Q CA 2.816 58.601 55.803 -0.030 0.000 0.839 137 Q CB -0.171 28.531 28.738 -0.061 0.000 0.906 137 Q HN 0.775 nan 8.270 nan 0.000 0.423 138 K N -2.171 118.137 120.400 -0.153 0.000 2.925 138 K HA -0.183 4.137 4.320 -0.000 0.000 0.386 138 K C 0.410 176.749 176.600 -0.434 0.000 0.550 138 K CA 1.227 57.345 56.287 -0.282 0.000 1.700 138 K CB -1.582 30.796 32.500 -0.204 0.000 0.970 138 K HN 0.423 nan 8.250 nan 0.000 0.445 139 D N 0.397 120.648 120.400 -0.248 0.000 2.349 139 D HA 0.100 4.740 4.640 -0.000 0.000 0.214 139 D C 0.201 176.332 176.300 -0.282 0.000 1.063 139 D CA -0.058 53.766 54.000 -0.293 0.000 0.847 139 D CB 0.355 41.146 40.800 -0.015 0.000 0.933 139 D HN -0.007 nan 8.370 nan 0.000 0.513 140 L N 1.147 122.276 121.223 -0.156 0.000 2.343 140 L HA 0.404 4.744 4.340 -0.000 0.000 0.275 140 L C -0.313 176.547 176.870 -0.016 0.000 1.056 140 L CA -0.683 54.111 54.840 -0.076 0.000 0.804 140 L CB 1.653 43.654 42.059 -0.096 0.000 1.203 140 L HN 0.140 nan 8.230 nan 0.000 0.440 141 I N 5.536 126.134 120.570 0.047 0.000 2.555 141 I HA 0.252 4.422 4.170 -0.000 0.000 0.275 141 I C -0.625 175.531 176.117 0.065 0.000 1.082 141 I CA -0.392 60.957 61.300 0.083 0.000 1.167 141 I CB 0.771 38.824 38.000 0.089 0.000 1.312 141 I HN 0.387 nan 8.210 nan 0.000 0.493 142 L N 5.790 127.026 121.223 0.020 0.000 2.312 142 L HA 0.505 4.845 4.340 -0.000 0.000 0.281 142 L C -0.087 176.785 176.870 0.004 0.000 1.070 142 L CA -0.407 54.430 54.840 -0.006 0.000 0.805 142 L CB 1.161 43.189 42.059 -0.051 0.000 1.174 142 L HN 0.390 nan 8.230 nan 0.000 0.434 143 Q N 2.354 122.157 119.800 0.005 0.000 2.268 143 Q HA 0.624 4.964 4.340 -0.000 0.000 0.266 143 Q C -0.300 175.696 176.000 -0.007 0.000 1.006 143 Q CA 0.258 56.063 55.803 0.003 0.000 0.824 143 Q CB 2.140 30.887 28.738 0.015 0.000 1.306 143 Q HN 0.844 nan 8.270 nan 0.000 0.424 144 G N 3.924 112.716 108.800 -0.014 0.000 2.545 144 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.216 144 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.216 144 G C 0.126 175.011 174.900 -0.024 0.000 1.314 144 G CA -0.077 45.012 45.100 -0.018 0.000 0.906 144 G HN 0.626 nan 8.290 nan 0.000 0.563 145 D N 1.387 121.772 120.400 -0.024 0.000 2.417 145 D HA 0.134 4.774 4.640 -0.000 0.000 0.225 145 D C 1.696 177.973 176.300 -0.038 0.000 0.983 145 D CA 1.298 55.282 54.000 -0.027 0.000 0.949 145 D CB -0.433 40.353 40.800 -0.023 0.000 0.879 145 D HN 0.979 nan 8.370 nan 0.000 0.520 146 A N 0.722 123.514 122.820 -0.046 0.000 2.546 146 A HA 0.271 4.591 4.320 -0.000 0.000 0.243 146 A C 0.565 178.103 177.584 -0.076 0.000 1.063 146 A CA 0.431 52.425 52.037 -0.073 0.000 0.757 146 A CB 0.405 19.360 19.000 -0.076 0.000 0.991 146 A HN 0.026 nan 8.150 nan 0.000 0.503 147 T N 1.013 115.509 114.554 -0.095 0.000 2.883 147 T HA 0.724 5.074 4.350 -0.000 0.000 0.296 147 T C -0.558 174.071 174.700 -0.120 0.000 1.117 147 T CA -0.414 61.636 62.100 -0.083 0.000 1.006 147 T CB 2.003 70.841 68.868 -0.049 0.000 1.191 147 T HN 0.624 nan 8.240 nan 0.000 0.508 148 T N 0.901 115.402 114.554 -0.088 0.000 3.071 148 T HA 0.634 4.984 4.350 -0.000 0.000 0.311 148 T C -0.349 174.349 174.700 -0.003 0.000 1.042 148 T CA 0.147 62.199 62.100 -0.080 0.000 1.028 148 T CB 1.224 70.010 68.868 -0.136 0.000 1.068 148 T HN 1.318 nan 8.240 nan 0.000 0.451 149 G N 1.870 110.697 108.800 0.045 0.000 2.698 149 G HA2 0.051 4.011 3.960 -0.000 0.000 0.360 149 G HA3 0.051 4.011 3.960 -0.000 0.000 0.360 149 G C 0.282 175.209 174.900 0.045 0.000 1.005 149 G CA 0.667 45.801 45.100 0.056 0.000 1.293 149 G HN 1.160 nan 8.290 nan 0.000 0.590 150 T N -1.965 112.625 114.554 0.060 0.000 3.434 150 T HA 0.347 4.697 4.350 -0.000 0.000 0.279 150 T C 0.582 175.316 174.700 0.055 0.000 0.955 150 T CA 1.345 63.474 62.100 0.048 0.000 1.048 150 T CB 0.598 69.492 68.868 0.045 0.000 1.186 150 T HN 0.533 nan 8.240 nan 0.000 0.485 151 D N 0.324 120.768 120.400 0.073 0.000 3.091 151 D HA 0.440 5.080 4.640 -0.000 0.000 0.306 151 D C 0.836 177.190 176.300 0.090 0.000 1.660 151 D CA 0.031 54.073 54.000 0.071 0.000 0.795 151 D CB 0.145 40.983 40.800 0.063 0.000 1.331 151 D HN 0.734 nan 8.370 nan 0.000 0.490 152 G N 0.556 109.424 108.800 0.113 0.000 2.225 152 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.264 152 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.264 152 G C -0.288 174.720 174.900 0.179 0.000 1.060 152 G CA -0.298 44.884 45.100 0.136 0.000 0.833 152 G HN 0.309 nan 8.290 nan 0.000 0.498 153 N N -0.970 117.870 118.700 0.233 0.000 2.509 153 N HA 0.706 5.446 4.740 -0.000 0.000 0.280 153 N C -0.818 174.928 175.510 0.393 0.000 1.306 153 N CA -0.808 52.428 53.050 0.311 0.000 0.782 153 N CB 1.526 40.122 38.487 0.182 0.000 1.493 153 N HN 0.205 nan 8.380 nan 0.000 0.498 154 L N 0.765 122.248 121.223 0.432 0.000 2.316 154 L HA 0.461 4.801 4.340 -0.000 0.000 0.280 154 L C -0.812 176.014 176.870 -0.074 0.000 1.006 154 L CA -0.307 54.486 54.840 -0.077 0.000 0.836 154 L CB 0.712 42.244 42.059 -0.878 0.000 1.221 154 L HN 0.445 nan 8.230 nan 0.000 0.418 155 E N 5.286 125.435 120.200 -0.086 0.000 2.133 155 E HA 0.216 4.566 4.350 -0.000 0.000 0.274 155 E C 0.387 176.928 176.600 -0.098 0.000 0.930 155 E CA -0.382 55.983 56.400 -0.059 0.000 0.770 155 E CB 2.146 31.837 29.700 -0.016 0.000 1.104 155 E HN 0.705 nan 8.360 nan 0.000 0.403 156 L N 1.021 122.182 121.223 -0.103 0.000 2.307 156 L HA 0.153 4.493 4.340 -0.000 0.000 0.211 156 L C 1.293 178.126 176.870 -0.062 0.000 1.099 156 L CA 0.572 55.349 54.840 -0.106 0.000 0.816 156 L CB -0.118 41.862 42.059 -0.132 0.000 0.952 156 L HN 0.229 nan 8.230 nan 0.000 0.455 157 T N -0.211 114.319 114.554 -0.041 0.000 2.944 157 T HA 0.379 4.728 4.350 -0.000 0.000 0.284 157 T C 0.054 174.745 174.700 -0.016 0.000 1.010 157 T CA -0.633 61.453 62.100 -0.023 0.000 1.025 157 T CB 1.373 70.236 68.868 -0.009 0.000 1.079 157 T HN 0.049 nan 8.240 nan 0.000 0.516 158 R N 1.353 121.847 120.500 -0.011 0.000 2.449 158 R HA 0.413 4.753 4.340 -0.000 0.000 0.296 158 R C -0.515 175.786 176.300 0.002 0.000 1.047 158 R CA -0.154 55.942 56.100 -0.007 0.000 1.018 158 R CB 0.340 30.636 30.300 -0.007 0.000 0.962 158 R HN 0.386 nan 8.270 nan 0.000 0.428 159 V N 0.419 120.335 119.914 0.003 0.000 2.808 159 V HA 0.425 4.545 4.120 -0.000 0.000 0.308 159 V C -0.355 175.743 176.094 0.008 0.000 1.099 159 V CA -0.741 61.565 62.300 0.009 0.000 0.920 159 V CB 2.158 33.990 31.823 0.014 0.000 1.014 159 V HN 0.746 nan 8.190 nan 0.000 0.425 160 S N 3.377 119.083 115.700 0.010 0.000 2.645 160 S HA 0.362 4.831 4.470 -0.000 0.000 0.266 160 S C 1.463 176.069 174.600 0.010 0.000 1.258 160 S CA 0.507 58.712 58.200 0.008 0.000 0.990 160 S CB 1.460 64.665 63.200 0.008 0.000 0.967 160 S HN 1.145 nan 8.310 nan 0.000 0.556 161 S N 1.898 117.603 115.700 0.009 0.000 2.380 161 S HA -0.254 4.216 4.470 -0.000 0.000 0.229 161 S C 1.797 176.404 174.600 0.012 0.000 1.050 161 S CA 2.455 60.661 58.200 0.010 0.000 1.100 161 S CB -1.024 62.181 63.200 0.008 0.000 0.984 161 S HN 0.895 nan 8.310 nan 0.000 0.434 162 N N 0.335 119.042 118.700 0.012 0.000 2.058 162 N HA 0.040 4.780 4.740 -0.000 0.000 0.191 162 N C 0.817 176.336 175.510 0.016 0.000 1.037 162 N CA 1.814 54.872 53.050 0.013 0.000 0.848 162 N CB -0.367 38.127 38.487 0.012 0.000 1.021 162 N HN 0.438 nan 8.380 nan 0.000 0.422 163 G N -1.770 107.040 108.800 0.016 0.000 2.812 163 G HA2 0.029 3.989 3.960 -0.000 0.000 0.232 163 G HA3 0.029 3.989 3.960 -0.000 0.000 0.232 163 G C -0.972 173.940 174.900 0.020 0.000 2.283 163 G CA -0.198 44.913 45.100 0.020 0.000 0.929 163 G HN 0.234 nan 8.290 nan 0.000 0.471 164 S N 2.193 117.903 115.700 0.017 0.000 2.252 164 S HA 0.472 4.941 4.470 -0.000 0.000 0.180 164 S C -2.120 172.491 174.600 0.018 0.000 1.534 164 S CA -0.954 57.257 58.200 0.018 0.000 1.141 164 S CB 1.472 64.681 63.200 0.015 0.000 1.122 164 S HN 0.351 nan 8.310 nan 0.000 0.475 165 P HA -0.017 nan 4.420 nan 0.000 0.266 165 P C 0.243 177.556 177.300 0.022 0.000 1.186 165 P CA 0.161 63.275 63.100 0.023 0.000 0.767 165 P CB 0.557 32.276 31.700 0.032 0.000 0.820 166 E N 1.218 121.427 120.200 0.015 0.000 2.267 166 E HA 0.386 4.736 4.350 -0.000 0.000 0.258 166 E C 0.548 177.157 176.600 0.014 0.000 1.074 166 E CA -0.686 55.720 56.400 0.010 0.000 0.915 166 E CB 0.851 30.552 29.700 0.001 0.000 1.186 166 E HN 0.501 nan 8.360 nan 0.000 0.439 167 G N 0.035 108.838 108.800 0.005 0.000 3.274 167 G HA2 0.008 3.968 3.960 -0.000 0.000 0.250 167 G HA3 0.008 3.968 3.960 -0.000 0.000 0.250 167 G C 0.660 175.552 174.900 -0.013 0.000 1.024 167 G CA -0.139 44.964 45.100 0.006 0.000 0.840 167 G HN 0.378 nan 8.290 nan 0.000 0.522 168 S N 0.518 116.208 115.700 -0.017 0.000 2.572 168 S HA 0.294 4.764 4.470 -0.000 0.000 0.228 168 S C 1.167 175.756 174.600 -0.019 0.000 0.963 168 S CA -0.022 58.164 58.200 -0.023 0.000 0.939 168 S CB 0.071 63.255 63.200 -0.026 0.000 0.804 168 S HN 0.540 nan 8.310 nan 0.000 0.480 169 S N 0.673 116.365 115.700 -0.013 0.000 2.730 169 S HA 0.783 5.253 4.470 -0.000 0.000 0.284 169 S C -0.443 174.148 174.600 -0.014 0.000 1.153 169 S CA -0.611 57.581 58.200 -0.014 0.000 0.995 169 S CB 1.779 64.972 63.200 -0.012 0.000 1.058 169 S HN 0.345 nan 8.310 nan 0.000 0.552 170 V N 0.001 119.906 119.914 -0.015 0.000 2.737 170 V HA 0.757 4.877 4.120 -0.000 0.000 0.298 170 V C -0.376 175.708 176.094 -0.016 0.000 1.163 170 V CA 0.224 62.516 62.300 -0.015 0.000 0.925 170 V CB 1.107 32.920 31.823 -0.016 0.000 1.037 170 V HN 1.386 nan 8.190 nan 0.000 0.433 171 G N 5.307 114.096 108.800 -0.018 0.000 2.470 171 G HA2 0.730 4.690 3.960 -0.000 0.000 0.320 171 G HA3 0.730 4.690 3.960 -0.000 0.000 0.320 171 G C -1.008 173.889 174.900 -0.006 0.000 1.245 171 G CA -0.843 44.241 45.100 -0.027 0.000 0.935 171 G HN 0.866 nan 8.290 nan 0.000 0.476 172 R N 1.107 121.618 120.500 0.019 0.000 2.532 172 R HA 0.641 4.981 4.340 -0.000 0.000 0.297 172 R C -1.088 175.261 176.300 0.082 0.000 0.984 172 R CA -0.599 55.560 56.100 0.099 0.000 0.884 172 R CB 2.083 32.470 30.300 0.145 0.000 1.182 172 R HN 0.656 nan 8.270 nan 0.000 0.442 173 A N 5.804 128.680 122.820 0.093 0.000 2.359 173 A HA 0.657 4.977 4.320 -0.000 0.000 0.303 173 A C -1.100 176.685 177.584 0.335 0.000 1.066 173 A CA -0.700 51.421 52.037 0.140 0.000 0.730 173 A CB 0.940 19.957 19.000 0.029 0.000 1.211 173 A HN 0.574 nan 8.150 nan 0.000 0.439 174 L N 0.957 122.360 121.223 0.300 0.000 2.388 174 L HA 0.585 4.924 4.340 -0.000 0.000 0.264 174 L C -0.425 176.564 176.870 0.198 0.000 0.998 174 L CA -0.728 54.297 54.840 0.307 0.000 0.817 174 L CB 1.854 44.076 42.059 0.273 0.000 1.338 174 L HN 0.731 nan 8.230 nan 0.000 0.414 175 F N 0.645 120.578 119.950 -0.029 0.000 2.538 175 F HA 0.015 4.549 4.527 0.013 0.000 0.371 175 F C 1.174 176.972 175.800 -0.003 0.000 1.087 175 F CA 0.118 58.046 58.000 -0.119 0.000 1.250 175 F CB 0.604 39.444 39.000 -0.267 0.000 1.110 175 F HN 0.433 nan 8.300 nan 0.000 0.570 176 Y N 4.441 124.254 120.300 -0.811 0.000 2.207 176 Y HA -0.078 4.470 4.550 -0.003 0.000 0.287 176 Y C 1.226 176.837 175.900 -0.482 0.000 1.156 176 Y CA 1.136 58.893 58.100 -0.572 0.000 1.182 176 Y CB -0.167 37.930 38.460 -0.605 0.000 0.979 176 Y HN 0.557 nan 8.280 nan 0.000 0.521 177 A N 1.447 123.830 122.820 -0.729 0.000 2.320 177 A HA 0.383 4.703 4.320 -0.000 0.000 0.287 177 A C -2.315 175.491 177.584 0.369 0.000 1.181 177 A CA -1.667 50.363 52.037 -0.012 0.000 0.831 177 A CB -0.188 19.101 19.000 0.481 0.000 1.102 177 A HN 0.124 nan 8.150 nan 0.000 0.513 178 P HA 0.387 nan 4.420 nan 0.000 0.275 178 P C -0.405 177.238 177.300 0.572 0.000 1.270 178 P CA -0.158 63.178 63.100 0.393 0.000 0.791 178 P CB 0.402 32.302 31.700 0.333 0.000 1.089 179 V N -2.990 117.309 119.914 0.641 0.000 3.141 179 V HA 0.609 4.729 4.120 -0.000 0.000 0.312 179 V C -0.655 175.552 176.094 0.188 0.000 1.157 179 V CA -0.693 61.861 62.300 0.423 0.000 1.041 179 V CB 1.685 33.680 31.823 0.287 0.000 1.071 179 V HN 0.821 nan 8.190 nan 0.000 0.441 180 H N 2.218 121.071 119.070 -0.361 0.000 2.924 180 H HA 0.597 5.157 4.556 0.007 0.000 0.333 180 H C -0.856 174.083 175.328 -0.647 0.000 0.979 180 H CA -1.621 53.869 56.048 -0.929 0.000 1.326 180 H CB 1.450 29.779 29.762 -2.388 0.000 1.600 180 H HN 0.788 nan 8.280 nan 0.000 0.520 181 I N 1.723 122.320 120.570 0.045 0.000 3.326 181 I HA 0.381 4.551 4.170 -0.000 0.000 0.336 181 I C -0.452 175.675 176.117 0.017 0.000 1.543 181 I CA -0.737 60.625 61.300 0.103 0.000 1.013 181 I CB -0.425 37.672 38.000 0.162 0.000 1.468 181 I HN 0.431 nan 8.210 nan 0.000 0.515 182 W N 1.473 122.522 121.300 -0.418 0.000 3.845 182 W HA 0.739 5.404 4.660 0.009 0.000 0.619 182 W C -0.443 175.858 176.519 -0.364 0.000 2.666 182 W CA -0.572 56.553 57.345 -0.366 0.000 1.002 182 W CB 0.044 29.250 29.460 -0.422 0.000 2.702 182 W HN 0.192 nan 8.180 nan 0.000 0.568 183 E N 0.034 120.297 120.200 0.105 0.000 7.516 183 E HA -0.138 4.212 4.350 -0.000 0.000 0.297 183 E C 0.434 177.154 176.600 0.201 0.000 0.766 183 E CA 0.516 56.989 56.400 0.122 0.000 1.470 183 E CB -0.635 28.905 29.700 -0.266 0.000 0.914 183 E HN 0.459 nan 8.360 nan 0.000 0.262 184 S N 1.899 117.736 115.700 0.228 0.000 2.369 184 S HA -0.210 4.260 4.470 -0.000 0.000 0.225 184 S C 1.283 175.934 174.600 0.085 0.000 1.043 184 S CA 1.804 60.083 58.200 0.131 0.000 1.074 184 S CB -0.162 63.105 63.200 0.112 0.000 0.962 184 S HN 0.659 nan 8.310 nan 0.000 0.433 185 S N 1.328 117.073 115.700 0.075 0.000 2.803 185 S HA 0.467 4.937 4.470 -0.000 0.000 0.228 185 S C 0.294 174.914 174.600 0.033 0.000 0.953 185 S CA -0.017 58.211 58.200 0.047 0.000 0.983 185 S CB -0.244 62.978 63.200 0.037 0.000 0.784 185 S HN 0.518 nan 8.310 nan 0.000 0.498 186 A N 1.364 124.207 122.820 0.038 0.000 2.395 186 A HA 0.664 4.984 4.320 -0.000 0.000 0.286 186 A C 0.920 178.518 177.584 0.022 0.000 1.193 186 A CA -0.108 51.941 52.037 0.020 0.000 0.852 186 A CB -0.134 18.878 19.000 0.020 0.000 1.118 186 A HN 0.648 nan 8.150 nan 0.000 0.524 187 A N 2.513 125.339 122.820 0.010 0.000 2.630 187 A HA 0.578 4.898 4.320 -0.000 0.000 0.287 187 A C 0.331 177.909 177.584 -0.010 0.000 1.040 187 A CA 0.606 52.647 52.037 0.006 0.000 0.971 187 A CB 0.108 19.113 19.000 0.008 0.000 1.241 187 A HN 1.713 nan 8.150 nan 0.000 0.558 188 T N -1.210 113.337 114.554 -0.013 0.000 4.063 188 T HA 0.380 4.729 4.350 -0.000 0.000 0.430 188 T C -2.287 172.399 174.700 -0.023 0.000 1.293 188 T CA -0.079 62.002 62.100 -0.031 0.000 1.109 188 T CB 0.651 69.495 68.868 -0.040 0.000 1.320 188 T HN 0.801 nan 8.240 nan 0.000 0.456 189 V N 5.528 125.429 119.914 -0.021 0.000 2.569 189 V HA 0.877 4.997 4.120 -0.000 0.000 0.301 189 V C -0.512 175.600 176.094 0.031 0.000 1.044 189 V CA 0.092 62.410 62.300 0.030 0.000 0.874 189 V CB 1.968 33.853 31.823 0.104 0.000 1.002 189 V HN 1.272 nan 8.190 nan 0.000 0.424 190 S N 6.315 122.045 115.700 0.051 0.000 2.536 190 S HA 0.938 5.408 4.470 -0.000 0.000 0.287 190 S C -1.020 173.672 174.600 0.153 0.000 1.101 190 S CA -0.667 57.546 58.200 0.022 0.000 0.950 190 S CB 2.021 65.182 63.200 -0.065 0.000 1.056 190 S HN 1.403 nan 8.310 nan 0.000 0.481 191 F N -0.519 119.427 119.950 -0.006 0.000 2.615 191 F HA 0.768 5.290 4.527 -0.007 0.000 0.312 191 F C -1.311 174.394 175.800 -0.158 0.000 1.119 191 F CA -0.888 57.065 58.000 -0.078 0.000 0.979 191 F CB 1.268 40.277 39.000 0.015 0.000 1.266 191 F HN 0.805 nan 8.300 nan 0.000 0.444 192 E N 3.101 123.161 120.200 -0.232 0.000 2.246 192 E HA 0.805 5.155 4.350 -0.000 0.000 0.266 192 E C -1.758 174.538 176.600 -0.507 0.000 0.880 192 E CA -1.350 54.850 56.400 -0.333 0.000 0.762 192 E CB 2.192 31.735 29.700 -0.262 0.000 1.180 192 E HN 1.015 nan 8.360 nan 0.000 0.416 193 A N 2.618 125.178 122.820 -0.433 0.000 2.343 193 A HA 0.689 5.008 4.320 -0.000 0.000 0.316 193 A C -0.757 176.660 177.584 -0.279 0.000 1.104 193 A CA -0.724 51.017 52.037 -0.494 0.000 0.768 193 A CB 2.184 20.830 19.000 -0.591 0.000 1.213 193 A HN 0.513 nan 8.150 nan 0.000 0.456 194 T N 2.873 117.299 114.554 -0.212 0.000 3.170 194 T HA 0.593 4.943 4.350 -0.000 0.000 0.315 194 T C -1.277 173.310 174.700 -0.188 0.000 0.967 194 T CA -0.338 61.515 62.100 -0.412 0.000 1.024 194 T CB -0.243 68.433 68.868 -0.319 0.000 1.018 194 T HN 1.088 nan 8.240 nan 0.000 0.449 195 F N 2.764 122.617 119.950 -0.162 0.000 2.611 195 F HA 0.965 5.490 4.527 -0.003 0.000 0.324 195 F C -0.275 175.464 175.800 -0.101 0.000 1.061 195 F CA -1.722 56.241 58.000 -0.062 0.000 0.954 195 F CB 0.715 39.650 39.000 -0.108 0.000 1.301 195 F HN 0.564 nan 8.300 nan 0.000 0.482 196 A N 1.808 124.806 122.820 0.296 0.000 2.279 196 A HA 0.824 5.144 4.320 -0.000 0.000 0.303 196 A C -1.251 176.544 177.584 0.352 0.000 1.108 196 A CA -0.525 51.571 52.037 0.098 0.000 0.830 196 A CB 0.221 19.246 19.000 0.041 0.000 1.106 196 A HN 1.050 nan 8.150 nan 0.000 0.493 197 F N -0.508 119.577 119.950 0.225 0.000 2.596 197 F HA 0.626 5.153 4.527 -0.000 0.000 0.311 197 F C -1.253 174.673 175.800 0.211 0.000 1.116 197 F CA -1.088 57.050 58.000 0.230 0.000 0.957 197 F CB 1.542 40.724 39.000 0.302 0.000 1.250 197 F HN 0.433 nan 8.300 nan 0.000 0.444 198 L N 5.860 127.328 121.223 0.407 0.000 2.366 198 L HA 0.626 4.966 4.340 -0.000 0.000 0.266 198 L C -1.372 175.666 176.870 0.280 0.000 1.010 198 L CA -0.443 54.577 54.840 0.301 0.000 0.879 198 L CB 0.782 42.949 42.059 0.179 0.000 1.228 198 L HN 0.685 nan 8.230 nan 0.000 0.439 199 I N 4.145 124.912 120.570 0.327 0.000 2.337 199 I HA 0.383 4.553 4.170 -0.000 0.000 0.285 199 I C 0.434 176.630 176.117 0.131 0.000 1.041 199 I CA -0.633 60.793 61.300 0.211 0.000 1.199 199 I CB 0.808 38.923 38.000 0.192 0.000 1.370 199 I HN 0.621 nan 8.210 nan 0.000 0.470 200 K N 2.845 123.301 120.400 0.093 0.000 3.206 200 K HA 0.406 4.725 4.320 -0.000 0.000 0.284 200 K C 0.217 176.841 176.600 0.040 0.000 1.082 200 K CA -0.106 56.215 56.287 0.058 0.000 1.536 200 K CB 0.279 32.809 32.500 0.051 0.000 1.993 200 K HN 0.606 nan 8.250 nan 0.000 0.646 201 S N 0.018 115.738 115.700 0.034 0.000 2.649 201 S HA -0.021 4.449 4.470 -0.000 0.000 0.801 201 S C -2.573 172.036 174.600 0.016 0.000 0.738 201 S CA -0.713 57.505 58.200 0.030 0.000 1.608 201 S CB -0.484 62.731 63.200 0.026 0.000 1.158 201 S HN 0.333 nan 8.310 nan 0.000 0.320 202 P HA 0.075 nan 4.420 nan 0.000 0.213 202 P C -0.021 177.281 177.300 0.002 0.000 1.170 202 P CA 0.977 64.085 63.100 0.014 0.000 0.889 202 P CB -0.304 31.411 31.700 0.024 0.000 0.782 203 D N 0.134 120.548 120.400 0.023 0.000 2.506 203 D HA -0.011 4.629 4.640 -0.000 0.000 0.234 203 D C 1.161 177.426 176.300 -0.059 0.000 1.143 203 D CA 0.446 54.451 54.000 0.010 0.000 0.871 203 D CB 0.182 41.037 40.800 0.092 0.000 1.190 203 D HN 0.150 nan 8.370 nan 0.000 0.459 204 S N 1.011 116.616 115.700 -0.159 0.000 2.607 204 S HA -0.092 4.378 4.470 -0.000 0.000 0.224 204 S C 0.483 174.864 174.600 -0.364 0.000 0.969 204 S CA 0.298 58.337 58.200 -0.269 0.000 0.927 204 S CB -0.097 62.887 63.200 -0.360 0.000 0.772 204 S HN 0.424 nan 8.310 nan 0.000 0.533 205 H N 2.014 121.005 119.070 -0.131 0.000 2.348 205 H HA 0.436 4.991 4.556 -0.001 0.000 0.232 205 H C -2.860 172.361 175.328 -0.179 0.000 1.419 205 H CA -2.729 53.172 56.048 -0.245 0.000 1.416 205 H CB 0.149 29.674 29.762 -0.394 0.000 1.510 205 H HN 0.261 nan 8.280 nan 0.000 0.507 206 P HA 0.323 nan 4.420 nan 0.000 0.269 206 P C -0.405 176.975 177.300 0.133 0.000 1.217 206 P CA -0.077 63.051 63.100 0.047 0.000 0.783 206 P CB 1.239 32.938 31.700 -0.002 0.000 0.898 207 A N 0.653 123.558 122.820 0.142 0.000 2.599 207 A HA 0.359 4.679 4.320 -0.000 0.000 0.294 207 A C -0.255 177.384 177.584 0.091 0.000 1.055 207 A CA -0.406 51.729 52.037 0.163 0.000 0.683 207 A CB 0.759 19.879 19.000 0.200 0.000 1.278 207 A HN 0.497 nan 8.150 nan 0.000 0.412 208 D N -0.215 120.220 120.400 0.058 0.000 2.474 208 D HA 0.418 5.057 4.640 -0.000 0.000 0.213 208 D C 0.621 176.954 176.300 0.056 0.000 1.120 208 D CA 1.379 55.412 54.000 0.055 0.000 0.836 208 D CB 1.250 42.051 40.800 0.003 0.000 1.019 208 D HN 1.387 nan 8.370 nan 0.000 0.507 209 G N 0.457 109.280 108.800 0.040 0.000 2.369 209 G HA2 0.206 4.166 3.960 -0.000 0.000 0.307 209 G HA3 0.206 4.166 3.960 -0.000 0.000 0.307 209 G C -1.632 173.295 174.900 0.045 0.000 1.327 209 G CA -0.825 44.302 45.100 0.045 0.000 0.963 209 G HN 0.050 nan 8.290 nan 0.000 0.590 210 I N -0.379 120.234 120.570 0.071 0.000 3.006 210 I HA 0.810 4.980 4.170 -0.000 0.000 0.306 210 I C 0.427 176.589 176.117 0.074 0.000 1.250 210 I CA -0.520 60.801 61.300 0.035 0.000 0.996 210 I CB 2.022 40.022 38.000 -0.000 0.000 1.261 210 I HN 1.377 nan 8.210 nan 0.000 0.442 211 A N 2.396 125.249 122.820 0.055 0.000 3.742 211 A HA 0.937 5.257 4.320 -0.000 0.000 0.282 211 A C -2.009 175.683 177.584 0.180 0.000 1.117 211 A CA -0.365 51.751 52.037 0.133 0.000 0.624 211 A CB 1.931 21.003 19.000 0.120 0.000 1.548 211 A HN 0.694 nan 8.150 nan 0.000 0.723 212 F N -0.238 119.721 119.950 0.015 0.000 2.669 212 F HA 0.624 5.154 4.527 0.005 0.000 0.315 212 F C -1.818 174.008 175.800 0.043 0.000 1.109 212 F CA -1.605 56.355 58.000 -0.066 0.000 1.028 212 F CB 1.025 40.167 39.000 0.237 0.000 1.287 212 F HN 1.021 nan 8.300 nan 0.000 0.452 213 F N 5.282 124.728 119.950 -0.840 0.000 2.773 213 F HA 0.815 5.343 4.527 0.002 0.000 0.314 213 F C -1.720 173.729 175.800 -0.585 0.000 1.160 213 F CA -1.480 56.055 58.000 -0.775 0.000 0.920 213 F CB 1.235 40.041 39.000 -0.323 0.000 1.323 213 F HN 0.420 nan 8.300 nan 0.000 0.457 214 I N 1.344 121.947 120.570 0.054 0.000 2.982 214 I HA 0.896 5.065 4.170 -0.000 0.000 0.312 214 I C -0.284 175.882 176.117 0.083 0.000 1.041 214 I CA -0.857 60.518 61.300 0.126 0.000 1.053 214 I CB 1.404 39.412 38.000 0.014 0.000 1.248 214 I HN 1.018 nan 8.210 nan 0.000 0.471 215 S N 0.711 116.450 115.700 0.065 0.000 2.655 215 S HA 0.284 4.754 4.470 -0.000 0.000 0.263 215 S C -0.956 173.656 174.600 0.021 0.000 1.091 215 S CA -1.085 57.101 58.200 -0.023 0.000 0.865 215 S CB 0.477 63.575 63.200 -0.169 0.000 1.146 215 S HN 0.693 nan 8.310 nan 0.000 0.482 216 N N 0.520 119.213 118.700 -0.012 0.000 2.204 216 N HA 0.307 5.047 4.740 -0.000 0.000 0.232 216 N C 1.047 176.564 175.510 0.011 0.000 1.340 216 N CA -0.031 53.022 53.050 0.004 0.000 0.883 216 N CB -0.285 38.189 38.487 -0.021 0.000 1.109 216 N HN 0.638 nan 8.380 nan 0.000 0.470 217 I N -1.163 119.407 120.570 -0.000 0.000 2.731 217 I HA -0.068 4.102 4.170 -0.000 0.000 0.260 217 I C 0.060 176.148 176.117 -0.048 0.000 1.138 217 I CA 0.691 61.978 61.300 -0.021 0.000 1.461 217 I CB -0.308 37.666 38.000 -0.042 0.000 1.128 217 I HN 0.399 nan 8.210 nan 0.000 0.438 218 D N 0.647 121.019 120.400 -0.046 0.000 2.519 218 D HA 0.033 4.673 4.640 -0.000 0.000 0.238 218 D C 0.533 176.804 176.300 -0.048 0.000 1.192 218 D CA 0.030 54.000 54.000 -0.051 0.000 0.835 218 D CB -0.076 40.695 40.800 -0.047 0.000 0.975 218 D HN -0.079 nan 8.370 nan 0.000 0.490 219 S N 0.054 115.724 115.700 -0.049 0.000 2.549 219 S HA 0.359 4.829 4.470 -0.000 0.000 0.283 219 S C -0.024 174.536 174.600 -0.066 0.000 1.320 219 S CA -0.220 57.939 58.200 -0.069 0.000 1.058 219 S CB 0.513 63.662 63.200 -0.086 0.000 0.882 219 S HN 0.179 nan 8.310 nan 0.000 0.498 220 S N 2.861 118.515 115.700 -0.077 0.000 2.569 220 S HA 0.541 5.011 4.470 -0.000 0.000 0.280 220 S C -0.723 173.828 174.600 -0.083 0.000 1.111 220 S CA -0.674 57.488 58.200 -0.064 0.000 0.887 220 S CB 0.855 64.026 63.200 -0.048 0.000 1.095 220 S HN 0.672 nan 8.310 nan 0.000 0.476 221 I N 4.049 124.579 120.570 -0.066 0.000 2.752 221 I HA 0.184 4.354 4.170 -0.000 0.000 0.287 221 I C -1.890 174.189 176.117 -0.064 0.000 1.188 221 I CA -1.240 60.018 61.300 -0.071 0.000 1.427 221 I CB -0.047 37.927 38.000 -0.044 0.000 1.365 221 I HN 0.405 nan 8.210 nan 0.000 0.585 222 P HA 0.145 nan 4.420 nan 0.000 0.271 222 P C 0.102 177.383 177.300 -0.032 0.000 1.233 222 P CA -0.133 62.939 63.100 -0.047 0.000 0.789 222 P CB 0.487 32.162 31.700 -0.041 0.000 0.951 223 S N 0.275 115.962 115.700 -0.021 0.000 2.387 223 S HA 0.072 4.542 4.470 -0.000 0.000 0.221 223 S C 1.551 176.141 174.600 -0.015 0.000 1.041 223 S CA 1.170 59.359 58.200 -0.018 0.000 0.959 223 S CB -0.465 62.726 63.200 -0.015 0.000 0.843 223 S HN 0.727 nan 8.310 nan 0.000 0.488 224 G N 1.590 110.384 108.800 -0.010 0.000 4.222 224 G HA2 0.274 4.233 3.960 -0.000 0.000 0.301 224 G HA3 0.274 4.233 3.960 -0.000 0.000 0.301 224 G C 0.184 175.084 174.900 -0.002 0.000 1.171 224 G CA -0.284 44.812 45.100 -0.008 0.000 0.937 224 G HN 0.397 nan 8.290 nan 0.000 0.557 225 S N 0.183 115.881 115.700 -0.005 0.000 2.815 225 S HA 0.223 4.693 4.470 -0.000 0.000 0.254 225 S C 0.492 175.089 174.600 -0.005 0.000 1.197 225 S CA -0.444 57.757 58.200 0.002 0.000 1.216 225 S CB -0.187 63.001 63.200 -0.019 0.000 0.871 225 S HN 0.149 nan 8.310 nan 0.000 0.473 226 T N 0.866 115.416 114.554 -0.007 0.000 2.837 226 T HA 0.708 5.058 4.350 -0.000 0.000 0.285 226 T C 1.166 175.856 174.700 -0.018 0.000 0.984 226 T CA -0.087 62.004 62.100 -0.015 0.000 1.049 226 T CB 1.230 70.085 68.868 -0.022 0.000 0.947 226 T HN 0.717 nan 8.240 nan 0.000 0.472 227 G N 3.863 112.650 108.800 -0.021 0.000 2.728 227 G HA2 -0.334 3.625 3.960 -0.000 0.000 0.269 227 G HA3 -0.334 3.625 3.960 -0.000 0.000 0.269 227 G C 1.064 175.956 174.900 -0.013 0.000 1.334 227 G CA 0.353 45.430 45.100 -0.038 0.000 0.974 227 G HN 0.869 nan 8.290 nan 0.000 0.550 228 R N 0.489 120.982 120.500 -0.012 0.000 2.078 228 R HA 0.250 4.589 4.340 -0.000 0.000 0.224 228 R C 2.631 178.986 176.300 0.092 0.000 1.149 228 R CA 1.935 58.059 56.100 0.041 0.000 0.916 228 R CB -1.028 29.295 30.300 0.038 0.000 0.821 228 R HN 0.642 nan 8.270 nan 0.000 0.434 229 L N 0.441 121.720 121.223 0.094 0.000 2.353 229 L HA -0.307 4.033 4.340 -0.000 0.000 0.232 229 L C 1.834 178.816 176.870 0.186 0.000 1.132 229 L CA 2.452 57.386 54.840 0.156 0.000 0.857 229 L CB -0.629 41.484 42.059 0.090 0.000 0.941 229 L HN 0.632 nan 8.230 nan 0.000 0.451 230 L N -2.781 118.484 121.223 0.070 0.000 2.782 230 L HA -0.183 4.157 4.340 -0.000 0.000 0.458 230 L C 1.088 177.925 176.870 -0.055 0.000 0.745 230 L CA 0.622 55.469 54.840 0.012 0.000 2.563 230 L CB -1.830 40.234 42.059 0.008 0.000 1.096 230 L HN 0.741 nan 8.230 nan 0.000 0.601 231 G N 0.330 109.092 108.800 -0.063 0.000 2.147 231 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.244 231 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.244 231 G C 0.532 175.321 174.900 -0.185 0.000 1.005 231 G CA 0.777 45.827 45.100 -0.082 0.000 0.713 231 G HN 0.476 nan 8.290 nan 0.000 0.515 232 L N -2.687 118.337 121.223 -0.333 0.000 2.966 232 L HA 0.503 4.843 4.340 -0.000 0.000 0.262 232 L C 0.409 176.971 176.870 -0.513 0.000 1.068 232 L CA -0.332 54.155 54.840 -0.588 0.000 1.004 232 L CB 0.044 41.584 42.059 -0.865 0.000 1.629 232 L HN 0.014 nan 8.230 nan 0.000 0.542 233 F N 2.765 122.672 119.950 -0.072 0.000 2.411 233 F HA 0.390 4.917 4.527 -0.000 0.000 0.355 233 F C -1.560 174.210 175.800 -0.050 0.000 1.117 233 F CA -2.990 54.977 58.000 -0.056 0.000 1.139 233 F CB 0.047 39.028 39.000 -0.033 0.000 1.120 233 F HN -0.184 nan 8.300 nan 0.000 0.493 234 P HA -0.078 nan 4.420 nan 0.000 0.250 234 P C 0.382 177.710 177.300 0.047 0.000 1.239 234 P CA 1.305 64.440 63.100 0.057 0.000 0.756 234 P CB -0.042 31.680 31.700 0.037 0.000 1.013 235 D N -2.682 117.760 120.400 0.070 0.000 3.589 235 D HA -0.169 4.471 4.640 -0.000 0.000 0.223 235 D C 0.022 176.338 176.300 0.026 0.000 0.685 235 D CA 0.323 54.346 54.000 0.038 0.000 1.932 235 D CB -1.597 39.213 40.800 0.017 0.000 1.220 235 D HN 0.054 nan 8.370 nan 0.000 0.598 236 A N 2.919 125.745 122.820 0.009 0.000 2.517 236 A HA 0.184 4.504 4.320 -0.000 0.000 0.284 236 A C 0.807 178.368 177.584 -0.037 0.000 1.195 236 A CA 0.930 52.960 52.037 -0.011 0.000 0.873 236 A CB -1.463 17.529 19.000 -0.012 0.000 1.055 236 A HN 0.385 nan 8.150 nan 0.000 0.538 237 N N 0.000 118.671 118.700 -0.048 0.000 1.763 237 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 237 N CA 0.000 52.991 53.050 -0.099 0.000 0.885 237 N CB 0.000 38.444 38.487 -0.072 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667