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 1dry_1_A DATA FIRST_RESID 2 DATA SEQUENCE TSVDCTAYGP ELRALAARLP RTPRADLYAF LDAAHTAAAS LPGALATALD DATA SEQUENCE TFNAEGSEDG HLLLRGLPVE ADADLPTTPS STPAPEDRSL LTMEAMLGLV DATA SEQUENCE GRRLGLHTGY RELRSGTVYH DVYPSPGAHH LSSETSETLL EFHTEMAYHR DATA SEQUENCE LQPNYVMLAC SRADHERTAA TLVASVRKAL PLLDERTRAR LLDRRMPCCV DATA SEQUENCE DVAFRGXXXX XXXIAQVKPL YGDADDPFLG YDRELLAPED PADKEAVAAL DATA SEQUENCE SKALDEVTEA VYLEPGDLLI VDNFRTTHAR TPFSPRWDGK DRWLHRVYIR DATA SEQUENCE TDRNGQLSGG ERAGDVVAFT PRG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.567 174.700 -0.222 0.000 1.109 2 T CA 0.000 61.935 62.100 -0.275 0.000 1.349 2 T CB 0.000 68.746 68.868 -0.203 0.000 0.612 3 S N 1.140 116.772 115.700 -0.113 0.000 2.566 3 S HA 0.881 5.092 4.470 -0.430 0.000 0.298 3 S C -0.847 173.720 174.600 -0.054 0.000 1.083 3 S CA -0.802 57.355 58.200 -0.072 0.000 0.978 3 S CB 1.923 65.107 63.200 -0.027 0.000 1.073 3 S HN 0.586 nan 8.310 nan 0.000 0.491 4 V N 2.150 122.039 119.914 -0.041 0.000 2.569 4 V HA 0.319 4.181 4.120 -0.430 0.000 0.301 4 V C -1.022 175.071 176.094 -0.002 0.000 1.044 4 V CA -0.840 61.453 62.300 -0.012 0.000 0.874 4 V CB 1.918 33.743 31.823 0.004 0.000 1.002 4 V HN 0.885 nan 8.190 nan 0.000 0.424 5 D N 3.234 123.625 120.400 -0.015 0.000 2.336 5 D HA 0.174 4.556 4.640 -0.430 0.000 0.249 5 D C 0.584 176.845 176.300 -0.065 0.000 1.213 5 D CA -0.087 53.889 54.000 -0.040 0.000 0.870 5 D CB 1.274 42.038 40.800 -0.060 0.000 1.076 5 D HN 0.581 nan 8.370 nan 0.000 0.483 6 C N 3.005 122.289 119.300 -0.028 0.000 2.754 6 C HA 0.076 4.278 4.460 -0.430 0.000 0.276 6 C C 2.225 177.146 174.990 -0.115 0.000 1.264 6 C CA -0.223 58.802 59.018 0.011 0.000 1.700 6 C CB -1.165 26.674 27.740 0.166 0.000 1.885 6 C HN 0.689 nan 8.230 nan 0.000 0.607 7 T N 1.819 116.288 114.554 -0.141 0.000 2.653 7 T HA -0.244 3.848 4.350 -0.430 0.000 0.268 7 T C 2.158 176.754 174.700 -0.172 0.000 1.035 7 T CA 2.119 64.145 62.100 -0.122 0.000 1.154 7 T CB -0.243 68.563 68.868 -0.103 0.000 0.862 7 T HN 0.687 nan 8.240 nan 0.000 0.441 8 A N 0.137 122.760 122.820 -0.328 0.000 2.070 8 A HA -0.025 4.037 4.320 -0.430 0.000 0.220 8 A C 1.704 179.151 177.584 -0.228 0.000 1.159 8 A CA 0.954 52.800 52.037 -0.319 0.000 0.656 8 A CB -0.879 17.867 19.000 -0.424 0.000 0.800 8 A HN 0.747 nan 8.150 nan 0.000 0.453 9 Y N -0.622 119.666 120.300 -0.020 0.000 2.490 9 Y HA 0.135 4.427 4.550 -0.431 0.000 0.281 9 Y C 2.375 178.263 175.900 -0.021 0.000 1.174 9 Y CA -0.339 57.748 58.100 -0.021 0.000 1.295 9 Y CB -0.168 38.277 38.460 -0.024 0.000 1.062 9 Y HN 0.366 nan 8.280 nan 0.000 0.522 10 G N 2.237 111.082 108.800 0.075 0.000 2.553 10 G HA2 -0.258 3.444 3.960 -0.430 0.000 0.218 10 G HA3 -0.258 3.444 3.960 -0.430 0.000 0.218 10 G C -0.742 174.182 174.900 0.039 0.000 1.195 10 G CA 0.991 46.117 45.100 0.043 0.000 0.779 10 G HN 0.288 nan 8.290 nan 0.000 0.577 11 P HA -0.010 nan 4.420 nan 0.000 0.215 11 P C 1.667 178.983 177.300 0.027 0.000 1.157 11 P CA 1.403 64.516 63.100 0.023 0.000 0.868 11 P CB -0.007 31.703 31.700 0.018 0.000 0.788 12 E N -0.741 119.487 120.200 0.046 0.000 2.110 12 E HA -0.124 3.968 4.350 -0.430 0.000 0.193 12 E C 1.959 178.567 176.600 0.014 0.000 0.988 12 E CA 0.868 57.286 56.400 0.030 0.000 0.804 12 E CB -0.565 29.161 29.700 0.043 0.000 0.745 12 E HN 0.217 nan 8.360 nan 0.000 0.458 13 L N 0.281 121.523 121.223 0.031 0.000 2.109 13 L HA -0.110 3.972 4.340 -0.430 0.000 0.207 13 L C 2.478 179.350 176.870 0.003 0.000 1.086 13 L CA 0.889 55.736 54.840 0.011 0.000 0.760 13 L CB -0.224 41.854 42.059 0.031 0.000 0.910 13 L HN 0.031 nan 8.230 nan 0.000 0.437 14 R N -0.077 120.428 120.500 0.008 0.000 2.092 14 R HA -0.099 3.983 4.340 -0.430 0.000 0.231 14 R C 2.444 178.741 176.300 -0.004 0.000 1.119 14 R CA 1.183 57.283 56.100 0.000 0.000 0.970 14 R CB -0.398 29.902 30.300 0.001 0.000 0.864 14 R HN 0.335 nan 8.270 nan 0.000 0.440 15 A N 1.359 124.177 122.820 -0.003 0.000 1.877 15 A HA -0.129 3.933 4.320 -0.430 0.000 0.216 15 A C 2.162 179.736 177.584 -0.016 0.000 1.186 15 A CA 1.134 53.166 52.037 -0.008 0.000 0.620 15 A CB -0.542 18.453 19.000 -0.007 0.000 0.822 15 A HN 0.168 nan 8.150 nan 0.000 0.443 16 L N -0.806 120.403 121.223 -0.023 0.000 2.083 16 L HA -0.198 3.884 4.340 -0.430 0.000 0.209 16 L C 3.078 179.927 176.870 -0.035 0.000 1.083 16 L CA 1.024 55.843 54.840 -0.036 0.000 0.752 16 L CB -0.640 41.391 42.059 -0.047 0.000 0.899 16 L HN 0.451 nan 8.230 nan 0.000 0.433 17 A N 0.243 123.050 122.820 -0.022 0.000 1.933 17 A HA -0.152 3.910 4.320 -0.430 0.000 0.218 17 A C 2.498 180.080 177.584 -0.003 0.000 1.175 17 A CA 1.628 53.659 52.037 -0.010 0.000 0.628 17 A CB -0.607 18.391 19.000 -0.003 0.000 0.814 17 A HN 0.400 nan 8.150 nan 0.000 0.444 18 A N -0.331 122.485 122.820 -0.006 0.000 2.121 18 A HA -0.107 3.955 4.320 -0.430 0.000 0.218 18 A C 2.109 179.691 177.584 -0.004 0.000 1.154 18 A CA 1.207 53.243 52.037 -0.002 0.000 0.679 18 A CB -0.417 18.581 19.000 -0.004 0.000 0.795 18 A HN 0.577 nan 8.150 nan 0.000 0.458 19 R N -0.711 119.778 120.500 -0.017 0.000 2.236 19 R HA 0.155 4.237 4.340 -0.430 0.000 0.208 19 R C -0.058 176.228 176.300 -0.023 0.000 1.036 19 R CA 0.126 56.212 56.100 -0.024 0.000 1.001 19 R CB -0.294 29.982 30.300 -0.042 0.000 0.896 19 R HN 0.426 nan 8.270 nan 0.000 0.464 20 L N 1.775 122.987 121.223 -0.019 0.000 2.399 20 L HA 0.297 4.379 4.340 -0.430 0.000 0.266 20 L C -2.074 174.858 176.870 0.104 0.000 1.114 20 L CA -2.389 52.445 54.840 -0.010 0.000 0.804 20 L CB 0.209 42.240 42.059 -0.046 0.000 1.146 20 L HN -0.282 nan 8.230 nan 0.000 0.451 21 P HA 0.062 nan 4.420 nan 0.000 0.266 21 P C -0.043 177.357 177.300 0.167 0.000 1.195 21 P CA 0.125 63.333 63.100 0.180 0.000 0.768 21 P CB 0.490 32.331 31.700 0.236 0.000 0.838 22 R N 0.541 121.080 120.500 0.064 0.000 2.299 22 R HA 0.063 4.145 4.340 -0.430 0.000 0.197 22 R C 0.071 176.338 176.300 -0.054 0.000 0.971 22 R CA 0.770 56.877 56.100 0.011 0.000 1.030 22 R CB 0.035 30.338 30.300 0.004 0.000 0.932 22 R HN 0.437 nan 8.270 nan 0.000 0.477 23 T N 2.116 116.632 114.554 -0.063 0.000 3.250 23 T HA 0.149 4.241 4.350 -0.430 0.000 0.391 23 T C -1.939 172.645 174.700 -0.194 0.000 1.502 23 T CA -1.328 60.701 62.100 -0.118 0.000 1.320 23 T CB 1.636 70.467 68.868 -0.062 0.000 1.102 23 T HN 0.001 nan 8.240 nan 0.000 0.610 24 P HA -0.175 nan 4.420 nan 0.000 0.216 24 P C 1.202 178.268 177.300 -0.391 0.000 1.153 24 P CA 1.198 63.867 63.100 -0.720 0.000 0.858 24 P CB 0.361 31.101 31.700 -1.600 0.000 0.789 25 R N -0.314 120.013 120.500 -0.288 0.000 2.235 25 R HA 0.119 4.201 4.340 -0.430 0.000 0.213 25 R C 2.462 178.716 176.300 -0.077 0.000 1.059 25 R CA 0.889 56.900 56.100 -0.148 0.000 0.997 25 R CB -0.705 29.533 30.300 -0.103 0.000 0.884 25 R HN 0.167 nan 8.270 nan 0.000 0.462 26 A N 0.891 123.669 122.820 -0.069 0.000 2.015 26 A HA -0.123 3.939 4.320 -0.430 0.000 0.219 26 A C 0.672 178.260 177.584 0.007 0.000 1.163 26 A CA 1.138 53.162 52.037 -0.022 0.000 0.646 26 A CB 0.212 19.202 19.000 -0.017 0.000 0.806 26 A HN 0.163 nan 8.150 nan 0.000 0.448 27 D N -1.444 118.965 120.400 0.015 0.000 2.527 27 D HA 0.202 4.584 4.640 -0.430 0.000 0.242 27 D C 0.291 176.641 176.300 0.083 0.000 1.285 27 D CA -0.462 53.578 54.000 0.067 0.000 0.886 27 D CB 0.170 41.024 40.800 0.090 0.000 1.402 27 D HN -0.014 nan 8.370 nan 0.000 0.528 28 L N 2.857 124.085 121.223 0.008 0.000 2.141 28 L HA -0.030 4.052 4.340 -0.430 0.000 0.209 28 L C 1.351 178.249 176.870 0.046 0.000 1.094 28 L CA 1.669 56.507 54.840 -0.005 0.000 0.763 28 L CB -0.451 41.534 42.059 -0.124 0.000 0.908 28 L HN 0.346 nan 8.230 nan 0.000 0.437 29 Y N -0.594 119.768 120.300 0.103 0.000 2.200 29 Y HA -0.153 4.139 4.550 -0.429 0.000 0.290 29 Y C 2.541 178.489 175.900 0.080 0.000 1.137 29 Y CA 1.244 59.392 58.100 0.080 0.000 1.163 29 Y CB -1.078 37.413 38.460 0.053 0.000 0.988 29 Y HN 0.265 nan 8.280 nan 0.000 0.518 30 A N -0.521 122.445 122.820 0.244 0.000 1.898 30 A HA -0.197 3.865 4.320 -0.430 0.000 0.216 30 A C 2.152 179.824 177.584 0.147 0.000 1.181 30 A CA 1.344 53.478 52.037 0.162 0.000 0.620 30 A CB -1.332 17.748 19.000 0.134 0.000 0.819 30 A HN 0.508 nan 8.150 nan 0.000 0.442 31 F N 0.637 120.604 119.950 0.029 0.000 2.095 31 F HA -0.151 4.117 4.527 -0.432 0.000 0.298 31 F C 1.811 177.612 175.800 0.001 0.000 1.104 31 F CA 1.857 59.857 58.000 -0.001 0.000 1.232 31 F CB -0.145 38.835 39.000 -0.032 0.000 0.987 31 F HN 0.133 nan 8.300 nan 0.000 0.475 32 L N -0.083 121.164 121.223 0.040 0.000 2.217 32 L HA -0.133 3.949 4.340 -0.430 0.000 0.211 32 L C 1.949 178.795 176.870 -0.040 0.000 1.107 32 L CA 1.350 56.135 54.840 -0.091 0.000 0.783 32 L CB -0.739 41.319 42.059 -0.002 0.000 0.919 32 L HN 0.193 nan 8.230 nan 0.000 0.442 33 D N 0.345 120.759 120.400 0.024 0.000 2.117 33 D HA -0.152 4.230 4.640 -0.430 0.000 0.198 33 D C 2.215 178.524 176.300 0.015 0.000 0.982 33 D CA 1.292 55.323 54.000 0.051 0.000 0.828 33 D CB 0.203 41.041 40.800 0.063 0.000 0.967 33 D HN 0.195 nan 8.370 nan 0.000 0.464 34 A N 0.595 123.375 122.820 -0.066 0.000 1.908 34 A HA -0.014 4.048 4.320 -0.430 0.000 0.218 34 A C 2.392 179.879 177.584 -0.162 0.000 1.181 34 A CA 2.296 54.268 52.037 -0.108 0.000 0.627 34 A CB -1.154 17.763 19.000 -0.140 0.000 0.818 34 A HN 0.330 nan 8.150 nan 0.000 0.445 35 A N -1.067 121.582 122.820 -0.284 0.000 1.933 35 A HA -0.172 3.890 4.320 -0.430 0.000 0.218 35 A C 2.005 179.545 177.584 -0.073 0.000 1.175 35 A CA 2.138 54.026 52.037 -0.248 0.000 0.628 35 A CB -0.826 17.963 19.000 -0.351 0.000 0.814 35 A HN 0.796 nan 8.150 nan 0.000 0.444 36 H N -0.196 118.819 119.070 -0.090 0.000 2.357 36 H HA -0.070 4.228 4.556 -0.431 0.000 0.301 36 H C 2.100 177.404 175.328 -0.039 0.000 1.082 36 H CA 2.339 58.367 56.048 -0.034 0.000 1.342 36 H CB -0.373 29.387 29.762 -0.004 0.000 1.389 36 H HN 0.358 nan 8.280 nan 0.000 0.511 37 T N 0.175 114.684 114.554 -0.076 0.000 2.746 37 T HA -0.128 3.964 4.350 -0.430 0.000 0.267 37 T C 2.209 176.821 174.700 -0.147 0.000 1.039 37 T CA 1.358 63.381 62.100 -0.128 0.000 1.142 37 T CB -0.690 68.153 68.868 -0.040 0.000 0.866 37 T HN 0.549 nan 8.240 nan 0.000 0.444 38 A N 1.295 124.043 122.820 -0.120 0.000 1.969 38 A HA 0.239 4.301 4.320 -0.430 0.000 0.218 38 A C 2.582 180.094 177.584 -0.121 0.000 1.169 38 A CA 1.573 53.544 52.037 -0.109 0.000 0.635 38 A CB -0.902 18.036 19.000 -0.103 0.000 0.810 38 A HN 0.499 nan 8.150 nan 0.000 0.445 39 A N -0.177 122.558 122.820 -0.142 0.000 2.070 39 A HA 0.210 4.272 4.320 -0.430 0.000 0.220 39 A C 2.313 179.809 177.584 -0.148 0.000 1.159 39 A CA 1.628 53.587 52.037 -0.130 0.000 0.656 39 A CB -0.732 18.203 19.000 -0.107 0.000 0.800 39 A HN 1.021 nan 8.150 nan 0.000 0.453 40 A N -0.831 121.878 122.820 -0.186 0.000 2.121 40 A HA 0.041 4.103 4.320 -0.430 0.000 0.218 40 A C 1.965 179.482 177.584 -0.111 0.000 1.154 40 A CA 1.593 53.538 52.037 -0.154 0.000 0.679 40 A CB -0.362 18.540 19.000 -0.164 0.000 0.795 40 A HN 0.373 nan 8.150 nan 0.000 0.458 41 S N -0.373 115.263 115.700 -0.107 0.000 2.572 41 S HA 0.333 4.545 4.470 -0.430 0.000 0.228 41 S C 0.318 174.856 174.600 -0.102 0.000 0.963 41 S CA -0.466 57.680 58.200 -0.090 0.000 0.939 41 S CB -0.325 62.830 63.200 -0.074 0.000 0.804 41 S HN 0.457 nan 8.310 nan 0.000 0.480 42 L N 2.721 123.872 121.223 -0.120 0.000 2.514 42 L HA 0.136 4.218 4.340 -0.430 0.000 0.280 42 L C -2.172 174.581 176.870 -0.195 0.000 1.223 42 L CA -1.571 53.175 54.840 -0.157 0.000 0.864 42 L CB -0.298 41.668 42.059 -0.155 0.000 1.118 42 L HN -0.027 nan 8.230 nan 0.000 0.494 43 P HA -0.068 nan 4.420 nan 0.000 0.263 43 P C 0.776 177.904 177.300 -0.286 0.000 1.175 43 P CA 0.352 63.253 63.100 -0.331 0.000 0.761 43 P CB 0.695 31.982 31.700 -0.690 0.000 0.794 44 G N 3.238 111.946 108.800 -0.153 0.000 2.513 44 G HA2 -0.361 3.341 3.960 -0.430 0.000 0.219 44 G HA3 -0.361 3.341 3.960 -0.430 0.000 0.219 44 G C 1.501 176.346 174.900 -0.091 0.000 1.160 44 G CA 1.012 46.053 45.100 -0.098 0.000 0.767 44 G HN 0.574 nan 8.290 nan 0.000 0.571 45 A N 0.028 122.806 122.820 -0.070 0.000 1.933 45 A HA 0.112 4.174 4.320 -0.430 0.000 0.218 45 A C 2.363 179.915 177.584 -0.054 0.000 1.175 45 A CA 1.728 53.760 52.037 -0.009 0.000 0.628 45 A CB -0.371 18.698 19.000 0.114 0.000 0.814 45 A HN 0.466 nan 8.150 nan 0.000 0.444 46 L N -0.274 120.824 121.223 -0.208 0.000 2.027 46 L HA 0.003 4.085 4.340 -0.430 0.000 0.206 46 L C 2.660 179.449 176.870 -0.135 0.000 1.074 46 L CA 2.126 56.844 54.840 -0.203 0.000 0.745 46 L CB -0.887 40.905 42.059 -0.444 0.000 0.898 46 L HN 0.326 nan 8.230 nan 0.000 0.433 47 A N -1.548 121.185 122.820 -0.146 0.000 1.902 47 A HA -0.208 3.853 4.320 -0.430 0.000 0.217 47 A C 2.269 179.821 177.584 -0.053 0.000 1.181 47 A CA 2.338 54.319 52.037 -0.095 0.000 0.623 47 A CB -1.248 17.695 19.000 -0.095 0.000 0.818 47 A HN 0.502 nan 8.150 nan 0.000 0.443 48 T N 0.282 114.810 114.554 -0.044 0.000 2.746 48 T HA -0.043 4.049 4.350 -0.430 0.000 0.267 48 T C 2.218 176.918 174.700 -0.001 0.000 1.039 48 T CA 1.640 63.730 62.100 -0.016 0.000 1.142 48 T CB -0.470 68.392 68.868 -0.010 0.000 0.866 48 T HN 0.611 nan 8.240 nan 0.000 0.444 49 A N 1.123 123.940 122.820 -0.005 0.000 1.908 49 A HA -0.014 4.048 4.320 -0.430 0.000 0.218 49 A C 2.307 179.906 177.584 0.024 0.000 1.181 49 A CA 1.265 53.307 52.037 0.008 0.000 0.627 49 A CB -0.831 18.165 19.000 -0.007 0.000 0.818 49 A HN 0.476 nan 8.150 nan 0.000 0.445 50 L N -0.620 120.598 121.223 -0.007 0.000 2.027 50 L HA -0.177 3.905 4.340 -0.430 0.000 0.206 50 L C 2.128 179.024 176.870 0.044 0.000 1.074 50 L CA 1.473 56.313 54.840 0.000 0.000 0.745 50 L CB -0.680 41.352 42.059 -0.045 0.000 0.898 50 L HN 0.287 nan 8.230 nan 0.000 0.433 51 D N -0.693 119.721 120.400 0.024 0.000 2.144 51 D HA -0.147 4.235 4.640 -0.430 0.000 0.199 51 D C 2.175 178.506 176.300 0.050 0.000 0.984 51 D CA 1.489 55.509 54.000 0.033 0.000 0.834 51 D CB -0.247 40.563 40.800 0.017 0.000 0.955 51 D HN 0.231 nan 8.370 nan 0.000 0.465 52 T N 0.271 114.860 114.554 0.058 0.000 2.737 52 T HA -0.130 3.962 4.350 -0.430 0.000 0.265 52 T C 1.727 176.482 174.700 0.091 0.000 1.038 52 T CA 0.604 62.741 62.100 0.061 0.000 1.144 52 T CB -0.487 68.416 68.868 0.058 0.000 0.866 52 T HN 0.149 nan 8.240 nan 0.000 0.434 53 F N 2.026 121.962 119.950 -0.024 0.000 2.171 53 F HA -0.104 4.159 4.527 -0.440 0.000 0.300 53 F C 2.254 178.066 175.800 0.019 0.000 1.090 53 F CA 1.331 59.319 58.000 -0.021 0.000 1.293 53 F CB -0.301 38.657 39.000 -0.071 0.000 1.013 53 F HN 0.161 nan 8.300 nan 0.000 0.486 54 N N -0.180 118.559 118.700 0.065 0.000 2.120 54 N HA -0.193 4.289 4.740 -0.430 0.000 0.188 54 N C 1.897 177.435 175.510 0.047 0.000 1.024 54 N CA 0.941 54.029 53.050 0.064 0.000 0.852 54 N CB -0.192 38.344 38.487 0.082 0.000 1.003 54 N HN 0.376 nan 8.380 nan 0.000 0.424 55 A N 0.298 123.131 122.820 0.021 0.000 1.975 55 A HA -0.002 4.059 4.320 -0.430 0.000 0.215 55 A C 1.587 179.164 177.584 -0.010 0.000 1.170 55 A CA 0.997 53.047 52.037 0.021 0.000 0.656 55 A CB 0.012 19.026 19.000 0.023 0.000 0.821 55 A HN 0.404 nan 8.150 nan 0.000 0.449 56 E N -1.693 118.473 120.200 -0.056 0.000 2.514 56 E HA 0.362 4.454 4.350 -0.430 0.000 0.215 56 E C 1.032 177.543 176.600 -0.148 0.000 0.946 56 E CA 0.108 56.465 56.400 -0.071 0.000 1.038 56 E CB 0.528 30.205 29.700 -0.037 0.000 1.069 56 E HN 0.621 nan 8.360 nan 0.000 0.503 57 G N 1.991 110.588 108.800 -0.339 0.000 2.601 57 G HA2 -0.281 3.421 3.960 -0.430 0.000 0.252 57 G HA3 -0.281 3.421 3.960 -0.430 0.000 0.252 57 G C 0.027 174.779 174.900 -0.247 0.000 1.294 57 G CA 0.007 44.751 45.100 -0.594 0.000 0.912 57 G HN 0.538 nan 8.290 nan 0.000 0.574 58 S N -2.146 113.528 115.700 -0.044 0.000 2.671 58 S HA 0.706 4.918 4.470 -0.430 0.000 0.277 58 S C 0.590 175.226 174.600 0.060 0.000 1.165 58 S CA 0.409 58.667 58.200 0.097 0.000 0.822 58 S CB 1.993 65.340 63.200 0.246 0.000 1.150 58 S HN 0.734 nan 8.310 nan 0.000 0.479 59 E N 1.280 121.506 120.200 0.042 0.000 2.110 59 E HA -0.117 3.975 4.350 -0.430 0.000 0.193 59 E C 1.032 177.667 176.600 0.058 0.000 0.988 59 E CA 1.869 58.287 56.400 0.029 0.000 0.804 59 E CB -0.417 29.294 29.700 0.018 0.000 0.745 59 E HN 0.881 nan 8.360 nan 0.000 0.458 60 D N -1.066 119.381 120.400 0.079 0.000 2.339 60 D HA 0.074 4.456 4.640 -0.430 0.000 0.217 60 D C 1.263 177.724 176.300 0.268 0.000 1.050 60 D CA 0.732 54.816 54.000 0.140 0.000 0.856 60 D CB 0.023 40.888 40.800 0.108 0.000 0.922 60 D HN 0.154 nan 8.370 nan 0.000 0.518 61 G N 0.671 109.618 108.800 0.245 0.000 2.148 61 G HA2 -0.257 3.445 3.960 -0.430 0.000 0.254 61 G HA3 -0.257 3.445 3.960 -0.430 0.000 0.254 61 G C 0.103 175.318 174.900 0.525 0.000 0.981 61 G CA 0.607 45.910 45.100 0.339 0.000 0.670 61 G HN 0.912 nan 8.290 nan 0.000 0.528 62 H N -2.789 116.459 119.070 0.296 0.000 3.064 62 H HA 0.679 4.980 4.556 -0.424 0.000 0.352 62 H C -1.830 173.292 175.328 -0.344 0.000 1.260 62 H CA -1.292 54.787 56.048 0.052 0.000 1.160 62 H CB 1.440 31.209 29.762 0.011 0.000 1.879 62 H HN 0.595 nan 8.280 nan 0.000 0.544 63 L N 2.501 123.297 121.223 -0.712 0.000 2.372 63 L HA 0.388 4.470 4.340 -0.430 0.000 0.274 63 L C -1.575 175.096 176.870 -0.332 0.000 0.988 63 L CA -0.804 53.593 54.840 -0.740 0.000 0.833 63 L CB 1.350 42.673 42.059 -1.226 0.000 1.236 63 L HN 0.578 nan 8.230 nan 0.000 0.410 64 L N 6.216 127.336 121.223 -0.171 0.000 2.265 64 L HA 0.539 4.621 4.340 -0.430 0.000 0.289 64 L C -1.250 175.575 176.870 -0.075 0.000 1.033 64 L CA -0.074 54.730 54.840 -0.060 0.000 0.814 64 L CB 0.885 42.966 42.059 0.037 0.000 1.203 64 L HN 0.567 nan 8.230 nan 0.000 0.423 65 L N 5.844 127.026 121.223 -0.068 0.000 2.257 65 L HA 0.544 4.625 4.340 -0.430 0.000 0.290 65 L C 0.117 176.977 176.870 -0.017 0.000 1.044 65 L CA -0.400 54.416 54.840 -0.039 0.000 0.810 65 L CB 0.999 43.035 42.059 -0.039 0.000 1.193 65 L HN 0.661 nan 8.230 nan 0.000 0.425 66 R N 1.902 122.397 120.500 -0.008 0.000 2.664 66 R HA 0.604 4.686 4.340 -0.430 0.000 0.286 66 R C 0.659 176.955 176.300 -0.007 0.000 0.967 66 R CA 0.311 56.407 56.100 -0.006 0.000 0.933 66 R CB 1.709 32.005 30.300 -0.006 0.000 1.146 66 R HN 0.750 nan 8.270 nan 0.000 0.468 67 G N 2.814 111.609 108.800 -0.009 0.000 2.137 67 G HA2 -0.251 3.451 3.960 -0.430 0.000 0.237 67 G HA3 -0.251 3.451 3.960 -0.430 0.000 0.237 67 G C -0.090 174.808 174.900 -0.003 0.000 1.002 67 G CA 0.174 45.266 45.100 -0.014 0.000 0.702 67 G HN 0.417 nan 8.290 nan 0.000 0.515 68 L N 1.260 122.486 121.223 0.005 0.000 2.473 68 L HA 0.350 4.432 4.340 -0.430 0.000 0.268 68 L C -1.070 175.801 176.870 0.001 0.000 1.215 68 L CA -1.778 53.070 54.840 0.015 0.000 0.823 68 L CB 0.176 42.242 42.059 0.010 0.000 1.099 68 L HN -0.005 nan 8.230 nan 0.000 0.483 69 P HA 0.111 nan 4.420 nan 0.000 0.269 69 P C -0.902 176.385 177.300 -0.022 0.000 1.209 69 P CA 0.061 63.156 63.100 -0.008 0.000 0.776 69 P CB 1.475 33.172 31.700 -0.004 0.000 0.876 70 V N 1.617 121.514 119.914 -0.028 0.000 3.048 70 V HA 0.234 4.096 4.120 -0.430 0.000 0.303 70 V C -0.752 175.319 176.094 -0.038 0.000 1.214 70 V CA -0.863 61.411 62.300 -0.043 0.000 0.984 70 V CB 2.276 34.072 31.823 -0.044 0.000 1.054 70 V HN 0.391 nan 8.190 nan 0.000 0.430 71 E N 2.890 123.061 120.200 -0.048 0.000 2.418 71 E HA 0.506 4.598 4.350 -0.430 0.000 0.261 71 E C 0.494 177.082 176.600 -0.020 0.000 1.070 71 E CA 0.743 57.124 56.400 -0.031 0.000 0.931 71 E CB 0.609 30.288 29.700 -0.033 0.000 0.954 71 E HN 1.065 nan 8.360 nan 0.000 0.439 72 A N 1.691 124.506 122.820 -0.009 0.000 2.466 72 A HA -0.039 4.023 4.320 -0.430 0.000 0.238 72 A C 0.970 178.558 177.584 0.007 0.000 1.074 72 A CA 0.210 52.245 52.037 -0.002 0.000 0.774 72 A CB 0.114 19.115 19.000 0.002 0.000 1.015 72 A HN 0.821 nan 8.150 nan 0.000 0.498 73 D N 1.362 121.769 120.400 0.012 0.000 2.149 73 D HA -0.101 4.280 4.640 -0.430 0.000 0.198 73 D C 1.843 178.169 176.300 0.042 0.000 0.990 73 D CA 2.069 56.086 54.000 0.028 0.000 0.839 73 D CB -0.018 40.796 40.800 0.024 0.000 0.948 73 D HN 0.606 nan 8.370 nan 0.000 0.460 74 A N -0.250 122.589 122.820 0.033 0.000 2.119 74 A HA -0.069 3.993 4.320 -0.430 0.000 0.217 74 A C 1.475 179.081 177.584 0.038 0.000 1.153 74 A CA 1.152 53.211 52.037 0.036 0.000 0.692 74 A CB -0.059 18.957 19.000 0.027 0.000 0.799 74 A HN 0.139 nan 8.150 nan 0.000 0.458 75 D N -0.707 119.712 120.400 0.032 0.000 2.350 75 D HA 0.205 4.587 4.640 -0.430 0.000 0.213 75 D C 0.419 176.746 176.300 0.044 0.000 1.031 75 D CA 0.128 54.145 54.000 0.030 0.000 0.861 75 D CB 0.130 40.938 40.800 0.014 0.000 0.926 75 D HN 0.363 nan 8.370 nan 0.000 0.520 76 L N 1.132 122.395 121.223 0.066 0.000 2.439 76 L HA 0.292 4.374 4.340 -0.430 0.000 0.261 76 L C -1.788 175.194 176.870 0.186 0.000 1.153 76 L CA -1.665 53.243 54.840 0.114 0.000 0.808 76 L CB 0.483 42.627 42.059 0.142 0.000 1.126 76 L HN -0.244 nan 8.230 nan 0.000 0.460 77 P HA 0.091 nan 4.420 nan 0.000 0.274 77 P C -0.667 176.761 177.300 0.214 0.000 1.260 77 P CA -0.431 62.806 63.100 0.229 0.000 0.793 77 P CB 0.320 32.189 31.700 0.280 0.000 1.048 78 T N 0.808 115.399 114.554 0.060 0.000 2.940 78 T HA 0.077 4.169 4.350 -0.430 0.000 0.309 78 T C 0.221 174.790 174.700 -0.219 0.000 1.056 78 T CA 0.204 62.291 62.100 -0.021 0.000 1.137 78 T CB -0.426 68.411 68.868 -0.051 0.000 0.976 78 T HN 0.299 nan 8.240 nan 0.000 0.547 79 T N 6.011 120.413 114.554 -0.252 0.000 2.908 79 T HA 0.126 4.218 4.350 -0.430 0.000 0.301 79 T C -1.969 172.267 174.700 -0.774 0.000 1.019 79 T CA -0.723 60.981 62.100 -0.661 0.000 1.152 79 T CB 0.112 68.809 68.868 -0.284 0.000 0.966 79 T HN 0.371 nan 8.240 nan 0.000 0.540 80 P HA 0.080 nan 4.420 nan 0.000 0.268 80 P C 0.328 177.002 177.300 -1.043 0.000 1.208 80 P CA -0.128 62.396 63.100 -0.960 0.000 0.777 80 P CB 0.472 31.574 31.700 -0.996 0.000 0.875 81 S N -0.855 114.461 115.700 -0.641 0.000 2.603 81 S HA 0.326 4.538 4.470 -0.430 0.000 0.232 81 S C 0.230 174.716 174.600 -0.190 0.000 1.016 81 S CA 0.003 57.981 58.200 -0.369 0.000 0.976 81 S CB -0.333 62.766 63.200 -0.169 0.000 0.921 81 S HN 0.528 nan 8.310 nan 0.000 0.516 82 S N -0.063 115.498 115.700 -0.232 0.000 2.615 82 S HA 0.719 4.931 4.470 -0.430 0.000 0.269 82 S C -0.953 173.702 174.600 0.093 0.000 1.161 82 S CA -0.458 57.760 58.200 0.030 0.000 0.817 82 S CB 1.443 64.635 63.200 -0.014 0.000 1.131 82 S HN 0.272 nan 8.310 nan 0.000 0.467 83 T N 1.487 116.122 114.554 0.135 0.000 2.909 83 T HA 0.782 4.874 4.350 -0.430 0.000 0.299 83 T C -2.811 171.922 174.700 0.054 0.000 1.073 83 T CA -1.228 60.942 62.100 0.117 0.000 0.999 83 T CB 1.055 70.004 68.868 0.134 0.000 1.098 83 T HN 0.772 nan 8.240 nan 0.000 0.477 84 P HA 0.599 nan 4.420 nan 0.000 0.277 84 P C -0.832 176.508 177.300 0.067 0.000 1.271 84 P CA -0.622 62.518 63.100 0.067 0.000 0.795 84 P CB 0.445 32.180 31.700 0.057 0.000 1.101 85 A N 1.163 124.038 122.820 0.092 0.000 2.351 85 A HA 0.489 4.551 4.320 -0.430 0.000 0.257 85 A C -2.078 175.531 177.584 0.042 0.000 1.087 85 A CA -1.196 50.885 52.037 0.073 0.000 0.798 85 A CB -1.328 17.744 19.000 0.119 0.000 1.033 85 A HN 0.416 nan 8.150 nan 0.000 0.488 86 P HA 0.069 nan 4.420 nan 0.000 0.267 86 P C 0.622 177.921 177.300 -0.000 0.000 1.205 86 P CA 0.059 63.163 63.100 0.007 0.000 0.765 86 P CB 0.610 32.310 31.700 -0.000 0.000 0.828 87 E N 2.726 122.924 120.200 -0.003 0.000 2.209 87 E HA -0.226 3.866 4.350 -0.430 0.000 0.196 87 E C 0.742 177.320 176.600 -0.037 0.000 0.993 87 E CA 1.188 57.578 56.400 -0.018 0.000 0.819 87 E CB 0.037 29.731 29.700 -0.009 0.000 0.745 87 E HN 0.522 nan 8.360 nan 0.000 0.477 88 D N 0.022 120.406 120.400 -0.026 0.000 2.349 88 D HA -0.096 4.286 4.640 -0.430 0.000 0.224 88 D C 0.529 176.807 176.300 -0.038 0.000 1.029 88 D CA -0.095 53.886 54.000 -0.030 0.000 0.879 88 D CB -0.285 40.504 40.800 -0.017 0.000 0.906 88 D HN -0.002 nan 8.370 nan 0.000 0.528 89 R N 1.340 121.816 120.500 -0.040 0.000 2.484 89 R HA 0.077 4.159 4.340 -0.430 0.000 0.293 89 R C -0.195 176.064 176.300 -0.068 0.000 1.023 89 R CA -0.058 56.023 56.100 -0.033 0.000 1.037 89 R CB 0.494 30.791 30.300 -0.005 0.000 0.951 89 R HN -0.107 nan 8.270 nan 0.000 0.418 90 S N 3.799 119.471 115.700 -0.047 0.000 2.568 90 S HA -0.014 4.198 4.470 -0.430 0.000 0.282 90 S C -0.112 174.425 174.600 -0.106 0.000 1.338 90 S CA -0.604 57.556 58.200 -0.066 0.000 1.045 90 S CB 0.585 63.764 63.200 -0.035 0.000 0.873 90 S HN 0.468 nan 8.310 nan 0.000 0.516 91 L N 3.802 124.944 121.223 -0.135 0.000 2.559 91 L HA 0.184 4.266 4.340 -0.430 0.000 0.274 91 L C -0.648 176.134 176.870 -0.146 0.000 1.205 91 L CA 0.792 55.523 54.840 -0.181 0.000 0.907 91 L CB -0.302 41.691 42.059 -0.110 0.000 1.153 91 L HN 0.509 nan 8.230 nan 0.000 0.490 92 L N 4.999 126.092 121.223 -0.216 0.000 2.343 92 L HA 0.333 4.415 4.340 -0.430 0.000 0.275 92 L C 1.504 178.252 176.870 -0.203 0.000 1.056 92 L CA -0.577 54.131 54.840 -0.220 0.000 0.804 92 L CB 1.413 43.261 42.059 -0.351 0.000 1.203 92 L HN 0.690 nan 8.230 nan 0.000 0.440 93 T N 0.884 115.349 114.554 -0.149 0.000 2.759 93 T HA -0.140 3.952 4.350 -0.430 0.000 0.269 93 T C 1.840 176.475 174.700 -0.108 0.000 1.042 93 T CA 1.430 63.471 62.100 -0.098 0.000 1.140 93 T CB -0.059 68.767 68.868 -0.069 0.000 0.864 93 T HN 0.458 nan 8.240 nan 0.000 0.455 94 M N 0.935 120.432 119.600 -0.172 0.000 2.229 94 M HA -0.041 4.181 4.480 -0.430 0.000 0.264 94 M C 2.133 178.351 176.300 -0.137 0.000 1.063 94 M CA 1.368 56.586 55.300 -0.136 0.000 1.114 94 M CB -0.745 31.791 32.600 -0.108 0.000 1.387 94 M HN 0.408 nan 8.290 nan 0.000 0.420 95 E N 0.495 120.523 120.200 -0.287 0.000 2.106 95 E HA -0.093 3.999 4.350 -0.430 0.000 0.192 95 E C 2.132 178.783 176.600 0.085 0.000 0.984 95 E CA 1.110 57.424 56.400 -0.143 0.000 0.806 95 E CB -0.090 29.312 29.700 -0.496 0.000 0.750 95 E HN 0.486 nan 8.360 nan 0.000 0.458 96 A N 1.331 124.175 122.820 0.040 0.000 1.902 96 A HA -0.194 3.868 4.320 -0.430 0.000 0.217 96 A C 2.145 179.785 177.584 0.094 0.000 1.181 96 A CA 1.251 53.364 52.037 0.127 0.000 0.623 96 A CB -0.300 18.733 19.000 0.056 0.000 0.818 96 A HN 0.109 nan 8.150 nan 0.000 0.443 97 M N -0.354 119.276 119.600 0.051 0.000 2.108 97 M HA -0.086 4.136 4.480 -0.430 0.000 0.261 97 M C 2.151 178.504 176.300 0.088 0.000 1.066 97 M CA 1.286 56.612 55.300 0.043 0.000 1.107 97 M CB -1.494 31.116 32.600 0.017 0.000 1.356 97 M HN 0.391 nan 8.290 nan 0.000 0.406 98 L N -0.666 120.646 121.223 0.149 0.000 2.131 98 L HA -0.140 3.942 4.340 -0.430 0.000 0.210 98 L C 2.603 179.673 176.870 0.333 0.000 1.092 98 L CA 1.160 56.123 54.840 0.206 0.000 0.759 98 L CB -1.192 41.023 42.059 0.261 0.000 0.903 98 L HN 0.392 nan 8.230 nan 0.000 0.435 99 G N 0.112 109.120 108.800 0.346 0.000 2.414 99 G HA2 -0.174 3.528 3.960 -0.430 0.000 0.215 99 G HA3 -0.174 3.528 3.960 -0.430 0.000 0.215 99 G C 1.588 176.574 174.900 0.143 0.000 1.188 99 G CA 0.450 45.702 45.100 0.253 0.000 0.783 99 G HN 0.196 nan 8.290 nan 0.000 0.537 100 L N 0.157 121.414 121.223 0.056 0.000 1.994 100 L HA -0.096 3.986 4.340 -0.430 0.000 0.208 100 L C 3.008 179.895 176.870 0.029 0.000 1.071 100 L CA 0.709 55.554 54.840 0.009 0.000 0.745 100 L CB -0.695 41.350 42.059 -0.023 0.000 0.892 100 L HN 0.083 nan 8.230 nan 0.000 0.431 101 V N 0.175 120.105 119.914 0.028 0.000 2.358 101 V HA -0.175 3.687 4.120 -0.430 0.000 0.246 101 V C 2.624 178.713 176.094 -0.008 0.000 1.047 101 V CA 1.932 64.226 62.300 -0.010 0.000 1.035 101 V CB -1.237 30.568 31.823 -0.030 0.000 0.658 101 V HN 0.576 nan 8.190 nan 0.000 0.452 102 G N -0.127 108.694 108.800 0.035 0.000 2.440 102 G HA2 -0.234 3.468 3.960 -0.430 0.000 0.218 102 G HA3 -0.234 3.468 3.960 -0.430 0.000 0.218 102 G C 1.702 176.612 174.900 0.017 0.000 1.154 102 G CA 0.441 45.491 45.100 -0.084 0.000 0.767 102 G HN 0.298 nan 8.290 nan 0.000 0.552 103 R N 0.034 120.670 120.500 0.226 0.000 2.148 103 R HA 0.076 4.158 4.340 -0.430 0.000 0.223 103 R C 2.455 178.860 176.300 0.175 0.000 1.088 103 R CA 0.738 56.982 56.100 0.241 0.000 0.985 103 R CB -0.497 29.969 30.300 0.277 0.000 0.880 103 R HN 0.307 nan 8.270 nan 0.000 0.451 104 R N 0.839 121.387 120.500 0.079 0.000 2.120 104 R HA -0.002 4.080 4.340 -0.430 0.000 0.234 104 R C 1.987 178.314 176.300 0.045 0.000 1.123 104 R CA 1.254 57.376 56.100 0.036 0.000 0.975 104 R CB -0.403 29.887 30.300 -0.018 0.000 0.866 104 R HN 0.196 nan 8.270 nan 0.000 0.446 105 L N -1.841 119.396 121.223 0.023 0.000 2.249 105 L HA 0.300 4.382 4.340 -0.430 0.000 0.207 105 L C 1.293 178.224 176.870 0.103 0.000 1.090 105 L CA 0.532 55.390 54.840 0.030 0.000 0.802 105 L CB 0.002 42.011 42.059 -0.083 0.000 0.947 105 L HN 0.457 nan 8.230 nan 0.000 0.453 106 G N -0.849 108.000 108.800 0.082 0.000 2.441 106 G HA2 0.258 3.960 3.960 -0.430 0.000 0.225 106 G HA3 0.258 3.960 3.960 -0.430 0.000 0.225 106 G C -1.776 173.161 174.900 0.061 0.000 1.200 106 G CA -0.825 44.324 45.100 0.082 0.000 0.947 106 G HN -0.130 nan 8.290 nan 0.000 0.484 107 L N 2.066 123.320 121.223 0.051 0.000 2.298 107 L HA 0.427 4.509 4.340 -0.430 0.000 0.284 107 L C 0.085 176.997 176.870 0.070 0.000 1.013 107 L CA -0.976 53.919 54.840 0.091 0.000 0.824 107 L CB 1.246 43.351 42.059 0.077 0.000 1.221 107 L HN 0.514 nan 8.230 nan 0.000 0.418 108 H N 2.334 121.429 119.070 0.041 0.000 2.972 108 H HA 0.115 4.415 4.556 -0.428 0.000 0.343 108 H C -0.449 174.889 175.328 0.017 0.000 1.054 108 H CA 0.324 56.380 56.048 0.013 0.000 1.412 108 H CB 0.783 30.525 29.762 -0.034 0.000 1.385 108 H HN 0.493 nan 8.280 nan 0.000 0.600 109 T N 2.235 116.865 114.554 0.127 0.000 2.921 109 T HA 0.362 4.454 4.350 -0.430 0.000 0.297 109 T C 0.451 175.180 174.700 0.048 0.000 1.013 109 T CA -0.801 61.314 62.100 0.024 0.000 0.990 109 T CB 1.881 70.717 68.868 -0.053 0.000 1.023 109 T HN 0.761 nan 8.240 nan 0.000 0.447 110 G N 1.063 109.832 108.800 -0.052 0.000 2.434 110 G HA2 0.639 4.341 3.960 -0.430 0.000 0.330 110 G HA3 0.639 4.341 3.960 -0.430 0.000 0.330 110 G C -1.672 173.113 174.900 -0.192 0.000 1.155 110 G CA -0.504 44.647 45.100 0.084 0.000 0.917 110 G HN 0.631 nan 8.290 nan 0.000 0.493 111 Y N -0.057 120.421 120.300 0.295 0.000 2.326 111 Y HA 0.351 4.657 4.550 -0.408 0.000 0.331 111 Y C 1.471 177.558 175.900 0.312 0.000 0.962 111 Y CA -0.825 57.476 58.100 0.335 0.000 1.167 111 Y CB 2.349 41.068 38.460 0.433 0.000 1.148 111 Y HN 0.709 nan 8.280 nan 0.000 0.463 112 R N 1.370 122.076 120.500 0.343 0.000 2.119 112 R HA -0.225 3.857 4.340 -0.430 0.000 0.246 112 R C 0.674 177.092 176.300 0.197 0.000 1.146 112 R CA 2.428 58.672 56.100 0.240 0.000 0.962 112 R CB 0.217 30.645 30.300 0.213 0.000 0.863 112 R HN 0.759 nan 8.270 nan 0.000 0.442 113 E N -0.225 120.112 120.200 0.229 0.000 2.481 113 E HA 0.018 4.110 4.350 -0.430 0.000 0.195 113 E C -0.500 175.998 176.600 -0.170 0.000 1.047 113 E CA 0.151 56.560 56.400 0.014 0.000 0.867 113 E CB 0.229 29.920 29.700 -0.014 0.000 0.858 113 E HN 0.147 nan 8.360 nan 0.000 0.513 114 L N 0.918 122.112 121.223 -0.047 0.000 2.287 114 L HA 0.370 4.452 4.340 -0.430 0.000 0.287 114 L C -0.416 176.448 176.870 -0.011 0.000 1.022 114 L CA -0.488 54.301 54.840 -0.085 0.000 0.814 114 L CB 0.791 42.911 42.059 0.101 0.000 1.217 114 L HN -0.064 nan 8.230 nan 0.000 0.420 115 R N 3.212 123.640 120.500 -0.121 0.000 3.416 115 R HA -0.200 3.882 4.340 -0.430 0.000 0.263 115 R C 0.518 176.797 176.300 -0.035 0.000 1.053 115 R CA 0.862 56.865 56.100 -0.161 0.000 0.705 115 R CB -2.752 27.240 30.300 -0.514 0.000 1.124 115 R HN 0.875 nan 8.270 nan 0.000 0.444 116 S N -2.620 113.076 115.700 -0.006 0.000 3.521 116 S HA -0.232 3.979 4.470 -0.430 0.000 0.328 116 S C 1.157 175.803 174.600 0.077 0.000 1.165 116 S CA 1.976 60.195 58.200 0.030 0.000 0.941 116 S CB -1.366 61.849 63.200 0.027 0.000 0.951 116 S HN 1.576 nan 8.310 nan 0.000 0.539 117 G N 0.071 108.945 108.800 0.123 0.000 2.148 117 G HA2 -0.316 3.386 3.960 -0.430 0.000 0.254 117 G HA3 -0.316 3.386 3.960 -0.430 0.000 0.254 117 G C 0.210 175.223 174.900 0.188 0.000 0.981 117 G CA 0.968 46.167 45.100 0.165 0.000 0.670 117 G HN 1.693 nan 8.290 nan 0.000 0.528 118 T N -2.789 111.900 114.554 0.225 0.000 2.828 118 T HA 0.609 4.701 4.350 -0.430 0.000 0.290 118 T C 1.382 176.294 174.700 0.354 0.000 1.019 118 T CA 0.097 62.351 62.100 0.257 0.000 1.031 118 T CB 2.217 71.237 68.868 0.255 0.000 1.001 118 T HN 0.455 nan 8.240 nan 0.000 0.531 119 V N -0.214 119.830 119.914 0.217 0.000 2.788 119 V HA 0.182 4.044 4.120 -0.430 0.000 0.241 119 V C 0.092 176.102 176.094 -0.141 0.000 1.083 119 V CA 0.401 62.734 62.300 0.056 0.000 1.103 119 V CB -0.480 31.369 31.823 0.044 0.000 0.800 119 V HN 0.834 nan 8.190 nan 0.000 0.476 120 Y N 0.977 121.303 120.300 0.045 0.000 2.383 120 Y HA 0.418 4.712 4.550 -0.426 0.000 0.344 120 Y C 0.333 176.382 175.900 0.249 0.000 0.986 120 Y CA -0.187 57.947 58.100 0.057 0.000 1.175 120 Y CB 0.305 38.802 38.460 0.061 0.000 1.152 120 Y HN 0.315 nan 8.280 nan 0.000 0.511 121 H N 2.560 121.746 119.070 0.194 0.000 2.481 121 H HA 0.221 4.515 4.556 -0.436 0.000 0.333 121 H C -0.934 174.557 175.328 0.271 0.000 1.066 121 H CA -1.329 54.834 56.048 0.192 0.000 1.209 121 H CB 1.209 31.023 29.762 0.086 0.000 1.445 121 H HN 0.578 nan 8.280 nan 0.000 0.488 122 D N 3.237 123.919 120.400 0.471 0.000 2.351 122 D HA 0.080 4.462 4.640 -0.430 0.000 0.251 122 D C -0.225 176.303 176.300 0.379 0.000 1.137 122 D CA -0.038 54.278 54.000 0.527 0.000 0.879 122 D CB 2.185 43.336 40.800 0.585 0.000 1.181 122 D HN 0.160 nan 8.370 nan 0.000 0.448 123 V N 4.452 124.559 119.914 0.322 0.000 2.313 123 V HA 0.289 4.151 4.120 -0.430 0.000 0.278 123 V C -0.692 175.518 176.094 0.194 0.000 1.017 123 V CA -0.641 61.740 62.300 0.136 0.000 0.823 123 V CB -0.196 31.706 31.823 0.131 0.000 1.010 123 V HN 0.406 nan 8.190 nan 0.000 0.443 124 Y N 4.433 124.814 120.300 0.134 0.000 2.588 124 Y HA 0.884 5.180 4.550 -0.423 0.000 0.343 124 Y C -3.017 172.995 175.900 0.187 0.000 1.065 124 Y CA -3.531 54.649 58.100 0.132 0.000 1.038 124 Y CB 1.553 40.002 38.460 -0.018 0.000 1.297 124 Y HN 0.356 nan 8.280 nan 0.000 0.467 125 P HA 0.284 nan 4.420 nan 0.000 0.278 125 P C -0.767 176.807 177.300 0.458 0.000 1.238 125 P CA -0.123 63.142 63.100 0.275 0.000 0.794 125 P CB 1.935 33.737 31.700 0.170 0.000 0.955 126 S N 2.178 118.072 115.700 0.322 0.000 2.536 126 S HA 0.606 4.818 4.470 -0.430 0.000 0.287 126 S C -2.689 171.994 174.600 0.138 0.000 1.101 126 S CA -1.680 56.677 58.200 0.261 0.000 0.950 126 S CB 0.970 64.238 63.200 0.112 0.000 1.056 126 S HN 0.264 nan 8.310 nan 0.000 0.481 127 P HA 0.267 nan 4.420 nan 0.000 0.268 127 P C 0.585 177.824 177.300 -0.101 0.000 1.205 127 P CA 0.600 63.538 63.100 -0.270 0.000 0.771 127 P CB 0.370 31.710 31.700 -0.599 0.000 0.858 128 G N 1.556 110.329 108.800 -0.045 0.000 2.203 128 G HA2 -0.180 3.522 3.960 -0.430 0.000 0.263 128 G HA3 -0.180 3.522 3.960 -0.430 0.000 0.263 128 G C 0.493 175.394 174.900 0.002 0.000 1.012 128 G CA 0.018 45.103 45.100 -0.026 0.000 0.749 128 G HN 0.847 nan 8.290 nan 0.000 0.512 129 A N 0.220 123.053 122.820 0.022 0.000 2.531 129 A HA 0.435 4.497 4.320 -0.430 0.000 0.236 129 A C 0.877 178.497 177.584 0.059 0.000 1.062 129 A CA 0.293 52.353 52.037 0.039 0.000 0.760 129 A CB 0.127 19.150 19.000 0.039 0.000 0.995 129 A HN 0.880 nan 8.150 nan 0.000 0.501 130 H N 1.687 120.745 119.070 -0.019 0.000 2.897 130 H HA -0.021 4.273 4.556 -0.437 0.000 0.347 130 H C 1.437 176.755 175.328 -0.017 0.000 1.068 130 H CA 1.145 57.187 56.048 -0.010 0.000 1.426 130 H CB 0.484 30.207 29.762 -0.064 0.000 1.410 130 H HN 0.975 nan 8.280 nan 0.000 0.597 131 H N 2.933 121.751 119.070 -0.420 0.000 2.518 131 H HA -0.030 4.270 4.556 -0.427 0.000 0.289 131 H C 1.246 176.568 175.328 -0.009 0.000 1.051 131 H CA 1.381 57.319 56.048 -0.183 0.000 1.280 131 H CB 0.024 29.650 29.762 -0.225 0.000 1.380 131 H HN 0.474 nan 8.280 nan 0.000 0.566 132 L N 0.153 121.189 121.223 -0.311 0.000 2.607 132 L HA 0.162 4.244 4.340 -0.430 0.000 0.228 132 L C 0.853 177.681 176.870 -0.071 0.000 1.123 132 L CA -0.252 54.471 54.840 -0.194 0.000 0.890 132 L CB 0.172 42.103 42.059 -0.213 0.000 1.103 132 L HN 0.204 nan 8.230 nan 0.000 0.468 133 S N -0.173 115.537 115.700 0.017 0.000 2.565 133 S HA 0.060 4.272 4.470 -0.430 0.000 0.274 133 S C 1.405 176.009 174.600 0.007 0.000 1.309 133 S CA -0.195 58.002 58.200 -0.005 0.000 1.043 133 S CB 1.253 64.462 63.200 0.016 0.000 0.939 133 S HN 0.366 nan 8.310 nan 0.000 0.504 134 S N 2.806 118.512 115.700 0.009 0.000 2.603 134 S HA 0.043 4.255 4.470 -0.430 0.000 0.229 134 S C 0.876 175.490 174.600 0.024 0.000 0.972 134 S CA 0.473 58.706 58.200 0.055 0.000 0.935 134 S CB -0.355 62.895 63.200 0.083 0.000 0.769 134 S HN 0.834 nan 8.310 nan 0.000 0.536 135 E N 1.969 122.152 120.200 -0.027 0.000 2.489 135 E HA 0.040 4.132 4.350 -0.430 0.000 0.193 135 E C 0.428 177.043 176.600 0.024 0.000 1.057 135 E CA 0.288 56.655 56.400 -0.054 0.000 0.866 135 E CB 0.116 29.756 29.700 -0.100 0.000 0.916 135 E HN 0.766 nan 8.360 nan 0.000 0.500 136 T N -1.394 113.184 114.554 0.040 0.000 2.802 136 T HA 0.174 4.266 4.350 -0.430 0.000 0.305 136 T C 1.084 175.760 174.700 -0.040 0.000 1.053 136 T CA 0.004 62.116 62.100 0.020 0.000 1.058 136 T CB 1.591 70.481 68.868 0.036 0.000 0.988 136 T HN 0.057 nan 8.240 nan 0.000 0.539 137 S N -0.129 115.452 115.700 -0.198 0.000 4.198 137 S HA 0.123 4.335 4.470 -0.430 0.000 0.202 137 S C 1.387 175.748 174.600 -0.399 0.000 1.124 137 S CA -0.535 57.273 58.200 -0.653 0.000 1.050 137 S CB -0.134 62.391 63.200 -1.125 0.000 1.401 137 S HN 0.654 nan 8.310 nan 0.000 0.589 138 E N 2.814 122.858 120.200 -0.260 0.000 2.338 138 E HA 0.023 4.115 4.350 -0.430 0.000 0.197 138 E C 0.427 176.997 176.600 -0.051 0.000 1.007 138 E CA 1.334 57.656 56.400 -0.130 0.000 0.849 138 E CB -0.217 29.434 29.700 -0.081 0.000 0.774 138 E HN 0.789 nan 8.360 nan 0.000 0.506 139 T N -0.392 114.142 114.554 -0.034 0.000 2.824 139 T HA 0.424 4.516 4.350 -0.430 0.000 0.280 139 T C 0.041 174.756 174.700 0.025 0.000 0.995 139 T CA -1.014 61.086 62.100 0.000 0.000 1.009 139 T CB 1.850 70.724 68.868 0.009 0.000 0.955 139 T HN -0.036 nan 8.240 nan 0.000 0.452 140 L N 3.256 124.496 121.223 0.028 0.000 2.540 140 L HA 0.322 4.404 4.340 -0.430 0.000 0.276 140 L C -0.264 176.637 176.870 0.053 0.000 1.212 140 L CA -0.281 54.580 54.840 0.035 0.000 0.893 140 L CB -0.005 42.059 42.059 0.007 0.000 1.138 140 L HN 0.742 nan 8.230 nan 0.000 0.491 141 L N 5.890 127.157 121.223 0.073 0.000 2.282 141 L HA 0.355 4.437 4.340 -0.430 0.000 0.287 141 L C 0.156 177.091 176.870 0.108 0.000 1.075 141 L CA 0.250 55.149 54.840 0.098 0.000 0.839 141 L CB 0.184 42.327 42.059 0.140 0.000 1.219 141 L HN 0.710 nan 8.230 nan 0.000 0.434 142 E N 3.179 123.443 120.200 0.106 0.000 2.392 142 E HA 0.066 4.158 4.350 -0.430 0.000 0.259 142 E C -0.487 176.276 176.600 0.271 0.000 1.108 142 E CA -0.528 55.938 56.400 0.110 0.000 0.916 142 E CB 0.446 30.213 29.700 0.112 0.000 0.989 142 E HN 0.329 nan 8.360 nan 0.000 0.432 143 F N 2.785 122.831 119.950 0.161 0.000 2.604 143 F HA -0.073 4.159 4.527 -0.492 0.000 0.393 143 F C 0.869 176.751 175.800 0.137 0.000 1.043 143 F CA 0.716 58.794 58.000 0.130 0.000 1.227 143 F CB -0.245 38.901 39.000 0.243 0.000 1.016 143 F HN 0.319 nan 8.300 nan 0.000 0.556 144 H N -0.019 119.125 119.070 0.123 0.000 3.038 144 H HA 0.341 4.799 4.556 -0.164 0.000 0.362 144 H C -1.148 174.127 175.328 -0.087 0.000 1.167 144 H CA -1.018 55.015 56.048 -0.025 0.000 1.197 144 H CB 0.668 30.391 29.762 -0.064 0.000 1.840 144 H HN 0.310 nan 8.280 nan 0.000 0.540 145 T N 2.261 116.842 114.554 0.044 0.000 2.817 145 T HA 0.091 4.183 4.350 -0.430 0.000 0.293 145 T C 0.349 175.125 174.700 0.126 0.000 0.964 145 T CA -0.351 61.799 62.100 0.084 0.000 1.085 145 T CB 1.043 69.992 68.868 0.134 0.000 0.921 145 T HN 0.524 nan 8.240 nan 0.000 0.502 146 E N 3.202 123.513 120.200 0.184 0.000 2.351 146 E HA 0.151 4.243 4.350 -0.430 0.000 0.266 146 E C 0.391 176.916 176.600 -0.124 0.000 1.031 146 E CA 0.208 56.704 56.400 0.160 0.000 0.911 146 E CB 0.032 29.852 29.700 0.200 0.000 0.986 146 E HN 0.594 nan 8.360 nan 0.000 0.446 147 M N 2.829 122.269 119.600 -0.266 0.000 2.249 147 M HA -0.339 3.883 4.480 -0.430 0.000 0.198 147 M C 0.810 176.676 176.300 -0.724 0.000 0.394 147 M CA 0.557 55.375 55.300 -0.802 0.000 0.427 147 M CB -1.382 30.797 32.600 -0.700 0.000 1.307 147 M HN 0.614 nan 8.290 nan 0.000 0.924 148 A N -0.156 122.394 122.820 -0.450 0.000 2.019 148 A HA -0.136 3.926 4.320 -0.430 0.000 0.219 148 A C 1.307 178.774 177.584 -0.194 0.000 1.164 148 A CA 1.889 53.819 52.037 -0.179 0.000 0.644 148 A CB -0.573 18.432 19.000 0.008 0.000 0.805 148 A HN 0.881 nan 8.150 nan 0.000 0.449 149 Y N -2.609 117.706 120.300 0.025 0.000 2.490 149 Y HA 0.304 4.589 4.550 -0.441 0.000 0.281 149 Y C 0.872 176.783 175.900 0.019 0.000 1.174 149 Y CA -0.464 57.647 58.100 0.017 0.000 1.295 149 Y CB -0.740 37.747 38.460 0.044 0.000 1.062 149 Y HN 0.362 nan 8.280 nan 0.000 0.522 150 H N 2.286 121.152 119.070 -0.341 0.000 2.467 150 H HA 0.400 4.695 4.556 -0.435 0.000 0.326 150 H C 0.693 175.895 175.328 -0.210 0.000 1.094 150 H CA -0.626 55.290 56.048 -0.220 0.000 1.253 150 H CB 1.164 30.718 29.762 -0.346 0.000 1.439 150 H HN 0.270 nan 8.280 nan 0.000 0.479 151 R N 3.237 123.748 120.500 0.019 0.000 2.152 151 R HA -0.034 4.048 4.340 -0.430 0.000 0.232 151 R C 0.947 177.291 176.300 0.074 0.000 1.117 151 R CA 0.922 57.013 56.100 -0.014 0.000 0.981 151 R CB 0.266 30.511 30.300 -0.092 0.000 0.870 151 R HN 0.511 nan 8.270 nan 0.000 0.451 152 L N 1.254 122.647 121.223 0.284 0.000 2.848 152 L HA 0.156 4.238 4.340 -0.430 0.000 0.240 152 L C 0.509 177.348 176.870 -0.052 0.000 1.232 152 L CA -0.330 54.553 54.840 0.071 0.000 1.031 152 L CB -0.015 42.094 42.059 0.084 0.000 1.338 152 L HN 0.166 nan 8.230 nan 0.000 0.509 153 Q N 3.351 123.101 119.800 -0.083 0.000 2.348 153 Q HA -0.008 4.074 4.340 -0.430 0.000 0.331 153 Q C -2.116 173.897 176.000 0.021 0.000 1.099 153 Q CA -0.856 54.870 55.803 -0.128 0.000 1.021 153 Q CB 0.757 29.489 28.738 -0.011 0.000 1.166 153 Q HN 0.054 nan 8.270 nan 0.000 0.393 154 P HA 0.027 nan 4.420 nan 0.000 0.282 154 P C -0.617 176.378 177.300 -0.508 0.000 1.249 154 P CA -0.088 62.930 63.100 -0.137 0.000 0.806 154 P CB 0.728 32.395 31.700 -0.055 0.000 0.984 155 N N 1.333 119.545 118.700 -0.814 0.000 2.244 155 N HA -0.115 4.367 4.740 -0.430 0.000 0.183 155 N C -0.283 174.462 175.510 -1.275 0.000 1.016 155 N CA 0.745 52.771 53.050 -1.707 0.000 0.866 155 N CB -0.036 37.650 38.487 -1.336 0.000 0.980 155 N HN 0.451 nan 8.380 nan 0.000 0.430 156 Y N -0.515 119.621 120.300 -0.274 0.000 2.477 156 Y HA 0.478 4.768 4.550 -0.433 0.000 0.347 156 Y C -0.689 175.202 175.900 -0.016 0.000 0.981 156 Y CA -1.232 56.800 58.100 -0.114 0.000 1.033 156 Y CB 1.850 40.279 38.460 -0.052 0.000 1.245 156 Y HN -0.350 nan 8.280 nan 0.000 0.455 157 V N 4.592 124.609 119.914 0.172 0.000 2.398 157 V HA 0.431 4.293 4.120 -0.430 0.000 0.286 157 V C -0.245 175.872 176.094 0.039 0.000 1.026 157 V CA -0.667 61.718 62.300 0.143 0.000 0.868 157 V CB 1.296 33.171 31.823 0.087 0.000 0.982 157 V HN 0.740 nan 8.190 nan 0.000 0.443 158 M N 6.179 125.766 119.600 -0.022 0.000 2.294 158 M HA 0.603 4.825 4.480 -0.430 0.000 0.335 158 M C -1.232 175.031 176.300 -0.062 0.000 1.079 158 M CA -0.386 54.883 55.300 -0.052 0.000 0.982 158 M CB 1.963 34.522 32.600 -0.068 0.000 1.651 158 M HN 0.386 nan 8.290 nan 0.000 0.437 159 L N 2.781 123.978 121.223 -0.043 0.000 2.372 159 L HA 0.759 4.841 4.340 -0.430 0.000 0.274 159 L C -0.439 176.433 176.870 0.003 0.000 0.988 159 L CA -0.665 54.164 54.840 -0.018 0.000 0.833 159 L CB 1.773 43.813 42.059 -0.031 0.000 1.236 159 L HN 0.793 nan 8.230 nan 0.000 0.410 160 A N 2.209 125.058 122.820 0.048 0.000 2.330 160 A HA 0.572 4.634 4.320 -0.430 0.000 0.327 160 A C -0.711 176.906 177.584 0.054 0.000 1.155 160 A CA -0.456 51.618 52.037 0.061 0.000 0.803 160 A CB 1.521 20.581 19.000 0.100 0.000 1.208 160 A HN 0.789 nan 8.150 nan 0.000 0.477 161 C N 2.256 121.562 119.300 0.010 0.000 2.255 161 C HA 0.579 4.781 4.460 -0.430 0.000 0.326 161 C C 1.415 176.370 174.990 -0.059 0.000 1.258 161 C CA -0.083 58.914 59.018 -0.036 0.000 1.676 161 C CB -0.191 27.530 27.740 -0.032 0.000 2.314 161 C HN 0.877 nan 8.230 nan 0.000 0.509 162 S N 3.695 119.303 115.700 -0.153 0.000 2.441 162 S HA 0.215 4.427 4.470 -0.430 0.000 0.224 162 S C 0.592 175.141 174.600 -0.085 0.000 1.043 162 S CA 0.600 58.693 58.200 -0.179 0.000 0.948 162 S CB 0.087 63.019 63.200 -0.446 0.000 0.810 162 S HN 0.819 nan 8.310 nan 0.000 0.504 163 R N 0.174 120.660 120.500 -0.024 0.000 2.621 163 R HA 0.661 4.743 4.340 -0.430 0.000 0.284 163 R C -0.972 175.315 176.300 -0.023 0.000 0.998 163 R CA -0.402 55.707 56.100 0.015 0.000 0.895 163 R CB 1.900 32.256 30.300 0.094 0.000 1.195 163 R HN 0.238 nan 8.270 nan 0.000 0.450 164 A N 1.885 124.669 122.820 -0.059 0.000 2.257 164 A HA 0.253 4.315 4.320 -0.430 0.000 0.289 164 A C -0.215 177.279 177.584 -0.150 0.000 1.095 164 A CA -0.708 51.272 52.037 -0.096 0.000 0.836 164 A CB 0.352 19.314 19.000 -0.063 0.000 1.111 164 A HN 0.815 nan 8.150 nan 0.000 0.497 165 D N -0.529 119.743 120.400 -0.212 0.000 2.368 165 D HA 0.009 4.391 4.640 -0.430 0.000 0.240 165 D C 0.468 176.730 176.300 -0.064 0.000 1.169 165 D CA 0.125 54.025 54.000 -0.166 0.000 0.906 165 D CB 0.182 40.831 40.800 -0.251 0.000 1.187 165 D HN 0.603 nan 8.370 nan 0.000 0.435 166 H N 0.626 119.706 119.070 0.017 0.000 2.321 166 H HA -0.141 4.157 4.556 -0.431 0.000 0.295 166 H C 1.181 176.517 175.328 0.013 0.000 1.102 166 H CA 2.068 58.126 56.048 0.016 0.000 1.266 166 H CB -0.029 29.743 29.762 0.016 0.000 1.363 166 H HN 0.606 nan 8.280 nan 0.000 0.492 167 E N 0.356 120.655 120.200 0.166 0.000 2.479 167 E HA 0.096 4.188 4.350 -0.430 0.000 0.193 167 E C -0.159 176.476 176.600 0.059 0.000 1.049 167 E CA -0.194 56.262 56.400 0.094 0.000 0.870 167 E CB 0.366 30.122 29.700 0.092 0.000 0.944 167 E HN 0.293 nan 8.360 nan 0.000 0.492 168 R N 0.048 120.579 120.500 0.050 0.000 3.264 168 R HA -0.189 3.893 4.340 -0.430 0.000 0.251 168 R C 0.791 177.168 176.300 0.127 0.000 0.971 168 R CA 0.764 56.893 56.100 0.048 0.000 0.658 168 R CB -2.381 27.917 30.300 -0.003 0.000 1.095 168 R HN 0.119 nan 8.270 nan 0.000 0.443 169 T N -1.257 113.392 114.554 0.158 0.000 3.015 169 T HA 0.287 4.379 4.350 -0.430 0.000 0.250 169 T C 0.737 175.578 174.700 0.234 0.000 1.057 169 T CA 0.645 62.894 62.100 0.248 0.000 1.066 169 T CB 0.240 69.221 68.868 0.189 0.000 0.959 169 T HN 0.509 nan 8.240 nan 0.000 0.488 170 A N 1.649 124.504 122.820 0.058 0.000 2.444 170 A HA 0.683 4.745 4.320 -0.430 0.000 0.273 170 A C 0.380 177.846 177.584 -0.196 0.000 1.136 170 A CA -0.161 51.830 52.037 -0.076 0.000 0.799 170 A CB -0.310 18.435 19.000 -0.425 0.000 1.081 170 A HN 0.561 nan 8.150 nan 0.000 0.509 171 A N 3.177 125.804 122.820 -0.322 0.000 2.317 171 A HA 0.678 4.740 4.320 -0.430 0.000 0.327 171 A C 0.332 177.733 177.584 -0.305 0.000 1.178 171 A CA -0.412 51.234 52.037 -0.653 0.000 0.817 171 A CB 0.547 19.033 19.000 -0.857 0.000 1.189 171 A HN 0.724 nan 8.150 nan 0.000 0.489 172 T N 3.715 118.119 114.554 -0.250 0.000 2.728 172 T HA 0.461 4.553 4.350 -0.430 0.000 0.296 172 T C -0.056 174.587 174.700 -0.096 0.000 0.940 172 T CA 0.093 62.130 62.100 -0.105 0.000 1.013 172 T CB -0.154 68.667 68.868 -0.078 0.000 0.912 172 T HN 0.428 nan 8.240 nan 0.000 0.484 173 L N 3.585 124.798 121.223 -0.016 0.000 2.325 173 L HA 0.720 4.802 4.340 -0.430 0.000 0.279 173 L C -0.336 176.659 176.870 0.208 0.000 1.054 173 L CA -1.026 53.842 54.840 0.047 0.000 0.804 173 L CB 1.269 43.319 42.059 -0.016 0.000 1.200 173 L HN 0.291 nan 8.230 nan 0.000 0.436 174 V N 1.691 121.693 119.914 0.146 0.000 2.709 174 V HA 0.757 4.619 4.120 -0.430 0.000 0.308 174 V C -0.283 175.873 176.094 0.104 0.000 1.062 174 V CA -0.554 61.812 62.300 0.111 0.000 0.901 174 V CB 1.864 33.609 31.823 -0.130 0.000 1.003 174 V HN 0.873 nan 8.190 nan 0.000 0.425 175 A N 2.651 125.437 122.820 -0.057 0.000 2.343 175 A HA 0.813 4.875 4.320 -0.430 0.000 0.308 175 A C -0.351 177.164 177.584 -0.114 0.000 1.092 175 A CA -0.486 51.471 52.037 -0.133 0.000 0.751 175 A CB 1.797 20.537 19.000 -0.434 0.000 1.203 175 A HN 0.800 nan 8.150 nan 0.000 0.452 176 S N 1.841 117.525 115.700 -0.026 0.000 2.462 176 S HA 0.322 4.534 4.470 -0.430 0.000 0.294 176 S C 1.057 175.637 174.600 -0.034 0.000 1.144 176 S CA -0.093 58.110 58.200 0.005 0.000 1.088 176 S CB 1.355 64.596 63.200 0.068 0.000 1.009 176 S HN 1.422 nan 8.310 nan 0.000 0.484 177 V N 6.575 126.466 119.914 -0.038 0.000 2.469 177 V HA -0.115 3.747 4.120 -0.430 0.000 0.251 177 V C 2.319 178.379 176.094 -0.058 0.000 1.064 177 V CA 1.996 64.260 62.300 -0.060 0.000 1.066 177 V CB -0.550 31.236 31.823 -0.062 0.000 0.667 177 V HN 0.927 nan 8.190 nan 0.000 0.461 178 R N -0.527 119.946 120.500 -0.045 0.000 2.189 178 R HA -0.082 4.000 4.340 -0.430 0.000 0.223 178 R C 2.270 178.553 176.300 -0.029 0.000 1.092 178 R CA 1.308 57.381 56.100 -0.046 0.000 0.989 178 R CB -0.151 30.126 30.300 -0.039 0.000 0.876 178 R HN 0.501 nan 8.270 nan 0.000 0.457 179 K N -0.501 119.889 120.400 -0.016 0.000 2.242 179 K HA 0.136 4.198 4.320 -0.430 0.000 0.200 179 K C 1.959 178.547 176.600 -0.021 0.000 1.050 179 K CA 0.709 56.991 56.287 -0.008 0.000 0.981 179 K CB 0.293 32.801 32.500 0.013 0.000 0.795 179 K HN 0.058 nan 8.250 nan 0.000 0.477 180 A N 1.472 124.269 122.820 -0.038 0.000 1.929 180 A HA -0.099 3.963 4.320 -0.430 0.000 0.216 180 A C 2.065 179.620 177.584 -0.048 0.000 1.176 180 A CA 0.810 52.816 52.037 -0.051 0.000 0.628 180 A CB -0.418 18.529 19.000 -0.088 0.000 0.816 180 A HN 0.184 nan 8.150 nan 0.000 0.444 181 L N 0.465 121.658 121.223 -0.051 0.000 2.043 181 L HA -0.085 3.997 4.340 -0.430 0.000 0.212 181 L C -0.878 175.970 176.870 -0.037 0.000 1.075 181 L CA 2.294 57.105 54.840 -0.048 0.000 0.752 181 L CB -1.007 41.017 42.059 -0.058 0.000 0.891 181 L HN 0.187 nan 8.230 nan 0.000 0.432 182 P HA -0.127 nan 4.420 nan 0.000 0.225 182 P C 1.672 178.961 177.300 -0.019 0.000 1.148 182 P CA 1.240 64.326 63.100 -0.024 0.000 0.779 182 P CB -0.042 31.646 31.700 -0.020 0.000 0.780 183 L N -2.182 119.029 121.223 -0.020 0.000 2.554 183 L HA 0.057 4.139 4.340 -0.430 0.000 0.226 183 L C 0.979 177.840 176.870 -0.015 0.000 1.137 183 L CA 0.128 54.960 54.840 -0.015 0.000 0.863 183 L CB -0.406 41.644 42.059 -0.014 0.000 0.985 183 L HN -0.018 nan 8.230 nan 0.000 0.451 184 L N 0.380 121.591 121.223 -0.019 0.000 2.343 184 L HA 0.238 4.320 4.340 -0.430 0.000 0.275 184 L C -0.122 176.741 176.870 -0.012 0.000 1.056 184 L CA -0.945 53.885 54.840 -0.016 0.000 0.804 184 L CB 1.141 43.188 42.059 -0.021 0.000 1.203 184 L HN 0.069 nan 8.230 nan 0.000 0.440 185 D N 0.411 120.806 120.400 -0.007 0.000 2.411 185 D HA 0.034 4.416 4.640 -0.430 0.000 0.251 185 D C 0.631 176.928 176.300 -0.006 0.000 1.201 185 D CA -0.471 53.526 54.000 -0.005 0.000 0.996 185 D CB 0.782 41.581 40.800 -0.002 0.000 1.101 185 D HN 0.307 nan 8.370 nan 0.000 0.504 186 E N -0.372 119.825 120.200 -0.005 0.000 2.106 186 E HA -0.178 3.914 4.350 -0.430 0.000 0.192 186 E C 1.922 178.521 176.600 -0.002 0.000 0.984 186 E CA 0.744 57.141 56.400 -0.005 0.000 0.806 186 E CB -0.290 29.407 29.700 -0.005 0.000 0.750 186 E HN 0.631 nan 8.360 nan 0.000 0.458 187 R N 0.470 120.971 120.500 0.001 0.000 2.091 187 R HA -0.121 3.961 4.340 -0.430 0.000 0.238 187 R C 2.076 178.380 176.300 0.006 0.000 1.136 187 R CA 1.990 58.092 56.100 0.004 0.000 0.959 187 R CB -0.288 30.015 30.300 0.005 0.000 0.856 187 R HN 0.055 nan 8.270 nan 0.000 0.437 188 T N 0.616 115.173 114.554 0.005 0.000 2.737 188 T HA -0.061 4.031 4.350 -0.430 0.000 0.265 188 T C 1.831 176.536 174.700 0.007 0.000 1.038 188 T CA 1.493 63.598 62.100 0.008 0.000 1.144 188 T CB -0.175 68.695 68.868 0.004 0.000 0.866 188 T HN 0.372 nan 8.240 nan 0.000 0.434 189 R N 1.133 121.633 120.500 0.000 0.000 2.091 189 R HA -0.028 4.054 4.340 -0.430 0.000 0.238 189 R C 2.772 179.075 176.300 0.005 0.000 1.136 189 R CA 1.401 57.500 56.100 -0.002 0.000 0.959 189 R CB -0.497 29.796 30.300 -0.012 0.000 0.856 189 R HN 0.362 nan 8.270 nan 0.000 0.437 190 A N 0.943 123.766 122.820 0.005 0.000 1.930 190 A HA -0.172 3.890 4.320 -0.430 0.000 0.217 190 A C 2.125 179.719 177.584 0.016 0.000 1.175 190 A CA 1.420 53.462 52.037 0.009 0.000 0.627 190 A CB -0.326 18.678 19.000 0.006 0.000 0.815 190 A HN 0.133 nan 8.150 nan 0.000 0.443 191 R N -0.091 120.419 120.500 0.017 0.000 2.092 191 R HA 0.059 4.141 4.340 -0.430 0.000 0.231 191 R C 1.761 178.080 176.300 0.032 0.000 1.119 191 R CA 1.404 57.518 56.100 0.023 0.000 0.970 191 R CB -0.599 29.715 30.300 0.023 0.000 0.864 191 R HN 0.504 nan 8.270 nan 0.000 0.440 192 L N -0.057 121.186 121.223 0.035 0.000 2.131 192 L HA 0.062 4.144 4.340 -0.430 0.000 0.206 192 L C 0.596 177.502 176.870 0.061 0.000 1.087 192 L CA -0.159 54.711 54.840 0.050 0.000 0.767 192 L CB -0.330 41.758 42.059 0.048 0.000 0.917 192 L HN 0.138 nan 8.230 nan 0.000 0.441 193 L N 1.362 122.614 121.223 0.048 0.000 2.562 193 L HA -0.033 4.049 4.340 -0.430 0.000 0.271 193 L C 0.247 177.157 176.870 0.066 0.000 1.167 193 L CA 0.630 55.504 54.840 0.058 0.000 0.917 193 L CB -0.389 41.690 42.059 0.032 0.000 1.187 193 L HN 0.234 nan 8.230 nan 0.000 0.482 194 D N 2.137 122.598 120.400 0.101 0.000 3.059 194 D HA -0.261 4.121 4.640 -0.430 0.000 0.220 194 D C 0.306 176.634 176.300 0.047 0.000 1.169 194 D CA 0.935 54.984 54.000 0.082 0.000 0.902 194 D CB -0.593 40.244 40.800 0.061 0.000 1.116 194 D HN 0.684 nan 8.370 nan 0.000 0.417 195 R N 1.095 121.626 120.500 0.051 0.000 2.229 195 R HA 0.346 4.428 4.340 -0.430 0.000 0.332 195 R C 0.011 176.329 176.300 0.030 0.000 0.989 195 R CA -0.526 55.595 56.100 0.035 0.000 0.842 195 R CB 0.743 31.066 30.300 0.037 0.000 1.119 195 R HN -0.072 nan 8.270 nan 0.000 0.456 196 R N 4.529 125.036 120.500 0.012 0.000 2.489 196 R HA 0.166 4.248 4.340 -0.430 0.000 0.287 196 R C -0.215 176.095 176.300 0.016 0.000 1.053 196 R CA 0.592 56.694 56.100 0.003 0.000 1.036 196 R CB 0.808 31.101 30.300 -0.012 0.000 0.966 196 R HN 0.480 nan 8.270 nan 0.000 0.432 197 M N 3.618 123.232 119.600 0.023 0.000 2.518 197 M HA 0.378 4.600 4.480 -0.430 0.000 0.300 197 M C -2.391 173.926 176.300 0.027 0.000 1.175 197 M CA -2.480 52.839 55.300 0.030 0.000 0.890 197 M CB 2.680 35.308 32.600 0.046 0.000 1.710 197 M HN 0.218 nan 8.290 nan 0.000 0.453 198 P HA 0.083 nan 4.420 nan 0.000 0.268 198 P C -1.200 176.115 177.300 0.025 0.000 1.205 198 P CA -0.307 62.805 63.100 0.019 0.000 0.771 198 P CB 0.483 32.191 31.700 0.014 0.000 0.858 199 C N 4.577 123.893 119.300 0.026 0.000 2.701 199 C HA 0.439 4.641 4.460 -0.430 0.000 0.336 199 C C 0.296 175.276 174.990 -0.016 0.000 1.123 199 C CA -0.311 58.725 59.018 0.030 0.000 1.326 199 C CB -0.200 27.593 27.740 0.088 0.000 1.833 199 C HN 0.657 nan 8.230 nan 0.000 0.473 200 C N 3.155 122.420 119.300 -0.058 0.000 2.553 200 C HA 0.650 4.852 4.460 -0.430 0.000 0.345 200 C C 0.626 175.403 174.990 -0.354 0.000 1.369 200 C CA -0.232 58.702 59.018 -0.139 0.000 2.447 200 C CB 0.665 28.346 27.740 -0.099 0.000 2.358 200 C HN 0.869 nan 8.230 nan 0.000 0.676 201 V N -0.749 118.867 119.914 -0.496 0.000 3.019 201 V HA 0.550 4.412 4.120 -0.430 0.000 0.317 201 V C -0.377 175.402 176.094 -0.525 0.000 1.094 201 V CA -0.665 61.010 62.300 -1.042 0.000 1.000 201 V CB 1.285 32.548 31.823 -0.934 0.000 1.060 201 V HN 0.758 nan 8.190 nan 0.000 0.443 202 D N 0.717 120.922 120.400 -0.324 0.000 2.368 202 D HA 0.171 4.553 4.640 -0.430 0.000 0.240 202 D C 1.452 177.651 176.300 -0.168 0.000 1.169 202 D CA 0.109 54.071 54.000 -0.062 0.000 0.906 202 D CB 2.029 42.936 40.800 0.179 0.000 1.187 202 D HN 0.437 nan 8.370 nan 0.000 0.435 203 V N 2.043 121.809 119.914 -0.247 0.000 2.317 203 V HA -0.334 3.528 4.120 -0.430 0.000 0.251 203 V C 2.370 178.272 176.094 -0.320 0.000 1.065 203 V CA 2.532 64.647 62.300 -0.307 0.000 1.049 203 V CB -0.703 30.849 31.823 -0.452 0.000 0.651 203 V HN 0.740 nan 8.190 nan 0.000 0.450 204 A N -0.883 121.693 122.820 -0.407 0.000 1.978 204 A HA -0.183 3.879 4.320 -0.430 0.000 0.220 204 A C 1.850 179.026 177.584 -0.679 0.000 1.170 204 A CA 1.883 53.581 52.037 -0.566 0.000 0.636 204 A CB -0.677 17.875 19.000 -0.747 0.000 0.810 204 A HN 0.588 nan 8.150 nan 0.000 0.448 205 F N -0.310 119.468 119.950 -0.286 0.000 2.732 205 F HA 0.210 4.472 4.527 -0.442 0.000 0.303 205 F C 1.152 176.679 175.800 -0.455 0.000 1.110 205 F CA -0.308 57.389 58.000 -0.504 0.000 1.355 205 F CB 0.147 38.581 39.000 -0.944 0.000 1.081 205 F HN -0.014 nan 8.300 nan 0.000 0.565 206 R N 0.692 121.068 120.500 -0.208 0.000 2.594 206 R HA 0.462 4.544 4.340 -0.430 0.000 0.272 206 R C 0.754 176.997 176.300 -0.095 0.000 1.074 206 R CA 0.473 56.483 56.100 -0.150 0.000 1.105 206 R CB 0.295 30.511 30.300 -0.140 0.000 1.008 206 R HN 0.333 nan 8.270 nan 0.000 0.472 216 A N 5.833 128.676 122.820 0.037 0.000 2.423 216 A HA 0.902 4.964 4.320 -0.430 0.000 0.304 216 A C -1.296 176.307 177.584 0.032 0.000 1.104 216 A CA -0.522 51.546 52.037 0.051 0.000 0.757 216 A CB 2.183 21.265 19.000 0.137 0.000 1.313 216 A HN 0.517 nan 8.150 nan 0.000 0.423 217 Q N 0.677 120.485 119.800 0.013 0.000 2.325 217 Q HA 0.531 4.613 4.340 -0.430 0.000 0.270 217 Q C -1.358 174.636 176.000 -0.009 0.000 1.020 217 Q CA -0.424 55.380 55.803 0.000 0.000 0.785 217 Q CB 1.954 30.681 28.738 -0.019 0.000 1.259 217 Q HN 0.439 nan 8.270 nan 0.000 0.452 218 V N 2.737 122.657 119.914 0.009 0.000 2.555 218 V HA 0.372 4.234 4.120 -0.430 0.000 0.302 218 V C -0.272 175.826 176.094 0.007 0.000 1.038 218 V CA -0.841 61.458 62.300 -0.002 0.000 0.887 218 V CB 2.132 33.986 31.823 0.051 0.000 0.991 218 V HN 0.555 nan 8.190 nan 0.000 0.434 219 K N 5.876 126.259 120.400 -0.027 0.000 2.262 219 K HA 0.317 4.379 4.320 -0.430 0.000 0.282 219 K C -1.906 174.796 176.600 0.170 0.000 1.066 219 K CA -1.467 54.849 56.287 0.049 0.000 0.901 219 K CB 1.608 34.115 32.500 0.011 0.000 1.089 219 K HN 0.352 nan 8.250 nan 0.000 0.476 220 P HA -0.104 nan 4.420 nan 0.000 0.219 220 P C -0.359 177.074 177.300 0.221 0.000 1.150 220 P CA 1.031 64.254 63.100 0.204 0.000 0.814 220 P CB 0.381 32.186 31.700 0.175 0.000 0.787 221 L N -1.444 119.899 121.223 0.200 0.000 2.370 221 L HA 0.536 4.618 4.340 -0.430 0.000 0.266 221 L C -0.762 176.259 176.870 0.252 0.000 1.002 221 L CA -1.285 53.639 54.840 0.141 0.000 0.818 221 L CB 1.896 43.983 42.059 0.048 0.000 1.325 221 L HN 0.005 nan 8.230 nan 0.000 0.418 222 Y N 0.094 120.436 120.300 0.069 0.000 2.677 222 Y HA 0.796 5.080 4.550 -0.444 0.000 0.334 222 Y C 0.016 175.990 175.900 0.123 0.000 1.196 222 Y CA -0.358 57.786 58.100 0.072 0.000 1.059 222 Y CB 1.027 39.514 38.460 0.044 0.000 1.315 222 Y HN 0.848 nan 8.280 nan 0.000 0.455 223 G N 0.858 109.805 108.800 0.245 0.000 2.584 223 G HA2 -0.189 3.513 3.960 -0.430 0.000 0.229 223 G HA3 -0.189 3.513 3.960 -0.430 0.000 0.229 223 G C -0.961 173.946 174.900 0.011 0.000 1.320 223 G CA -0.180 45.015 45.100 0.158 0.000 0.891 223 G HN 1.167 nan 8.290 nan 0.000 0.573 224 D N 1.495 121.862 120.400 -0.056 0.000 2.581 224 D HA 0.318 4.700 4.640 -0.430 0.000 0.238 224 D C 1.700 177.942 176.300 -0.097 0.000 1.145 224 D CA 1.007 54.959 54.000 -0.079 0.000 0.866 224 D CB 0.901 41.633 40.800 -0.114 0.000 1.151 224 D HN 1.103 nan 8.370 nan 0.000 0.500 225 A N 4.534 127.320 122.820 -0.057 0.000 2.070 225 A HA -0.180 3.882 4.320 -0.430 0.000 0.220 225 A C 1.558 179.098 177.584 -0.072 0.000 1.159 225 A CA 1.163 53.167 52.037 -0.055 0.000 0.656 225 A CB 0.057 19.039 19.000 -0.030 0.000 0.800 225 A HN 0.631 nan 8.150 nan 0.000 0.453 226 D N -1.088 119.264 120.400 -0.080 0.000 2.349 226 D HA 0.036 4.418 4.640 -0.430 0.000 0.215 226 D C -0.222 176.010 176.300 -0.113 0.000 1.016 226 D CA 0.692 54.644 54.000 -0.080 0.000 0.870 226 D CB 0.300 41.062 40.800 -0.065 0.000 0.917 226 D HN 0.410 nan 8.370 nan 0.000 0.524 227 D N 0.354 120.656 120.400 -0.164 0.000 3.118 227 D HA 0.109 4.491 4.640 -0.430 0.000 0.286 227 D C -2.671 173.408 176.300 -0.368 0.000 1.255 227 D CA -1.391 52.471 54.000 -0.230 0.000 0.748 227 D CB 1.097 41.763 40.800 -0.223 0.000 1.332 227 D HN -0.103 nan 8.370 nan 0.000 0.575 228 P HA 0.226 nan 4.420 nan 0.000 0.272 228 P C -0.102 176.889 177.300 -0.514 0.000 1.230 228 P CA -0.306 62.566 63.100 -0.381 0.000 0.788 228 P CB 0.709 32.289 31.700 -0.199 0.000 0.949 229 F N 0.445 120.100 119.950 -0.490 0.000 2.378 229 F HA 0.394 4.658 4.527 -0.438 0.000 0.319 229 F C 0.832 176.313 175.800 -0.532 0.000 1.155 229 F CA -0.270 57.348 58.000 -0.636 0.000 1.157 229 F CB 0.269 38.501 39.000 -1.281 0.000 1.252 229 F HN 0.103 nan 8.300 nan 0.000 0.550 230 L N 0.825 122.028 121.223 -0.033 0.000 2.385 230 L HA 0.811 4.893 4.340 -0.430 0.000 0.273 230 L C -0.519 176.509 176.870 0.263 0.000 0.990 230 L CA -0.170 54.730 54.840 0.100 0.000 0.821 230 L CB 1.862 43.961 42.059 0.067 0.000 1.279 230 L HN 0.577 nan 8.230 nan 0.000 0.412 231 G N 3.600 112.586 108.800 0.310 0.000 2.814 231 G HA2 0.469 4.171 3.960 -0.430 0.000 0.300 231 G HA3 0.469 4.171 3.960 -0.430 0.000 0.300 231 G C -2.159 172.899 174.900 0.263 0.000 1.406 231 G CA -0.260 45.007 45.100 0.278 0.000 1.041 231 G HN 0.596 nan 8.290 nan 0.000 0.532 232 Y N 2.156 122.510 120.300 0.090 0.000 2.457 232 Y HA 0.638 4.910 4.550 -0.463 0.000 0.343 232 Y C -1.675 174.283 175.900 0.095 0.000 0.994 232 Y CA -1.047 57.096 58.100 0.073 0.000 1.031 232 Y CB 2.724 41.197 38.460 0.021 0.000 1.246 232 Y HN 0.398 nan 8.280 nan 0.000 0.449 233 D N 5.495 125.462 120.400 -0.721 0.000 2.602 233 D HA 0.189 4.571 4.640 -0.430 0.000 0.245 233 D C 0.249 176.166 176.300 -0.639 0.000 1.325 233 D CA -0.427 53.316 54.000 -0.428 0.000 0.952 233 D CB 1.705 42.460 40.800 -0.075 0.000 1.317 233 D HN 0.885 nan 8.370 nan 0.000 0.577 234 R N 2.239 122.455 120.500 -0.473 0.000 2.152 234 R HA -0.081 4.001 4.340 -0.430 0.000 0.232 234 R C 1.117 177.391 176.300 -0.044 0.000 1.117 234 R CA 1.423 57.419 56.100 -0.173 0.000 0.981 234 R CB 0.418 30.828 30.300 0.183 0.000 0.870 234 R HN 0.383 nan 8.270 nan 0.000 0.451 235 E N -0.352 119.834 120.200 -0.023 0.000 2.251 235 E HA -0.012 4.080 4.350 -0.430 0.000 0.194 235 E C 1.774 178.376 176.600 0.004 0.000 0.964 235 E CA 0.630 57.044 56.400 0.025 0.000 0.868 235 E CB 0.320 30.052 29.700 0.053 0.000 0.828 235 E HN 0.379 nan 8.360 nan 0.000 0.481 236 L N 0.364 121.573 121.223 -0.024 0.000 2.515 236 L HA 0.169 4.251 4.340 -0.430 0.000 0.223 236 L C 0.800 177.659 176.870 -0.018 0.000 1.079 236 L CA -0.289 54.542 54.840 -0.016 0.000 0.857 236 L CB 0.236 42.296 42.059 0.002 0.000 1.050 236 L HN 0.044 nan 8.230 nan 0.000 0.476 237 L N 1.516 122.710 121.223 -0.049 0.000 2.410 237 L HA 0.349 4.431 4.340 -0.430 0.000 0.273 237 L C 0.248 177.118 176.870 -0.001 0.000 1.152 237 L CA 0.191 55.017 54.840 -0.024 0.000 0.855 237 L CB 0.882 42.902 42.059 -0.064 0.000 1.129 237 L HN 0.027 nan 8.230 nan 0.000 0.463 238 A N 7.232 130.061 122.820 0.016 0.000 3.216 238 A HA 0.547 4.609 4.320 -0.430 0.000 0.321 238 A C -2.590 175.011 177.584 0.028 0.000 1.042 238 A CA -1.038 51.011 52.037 0.021 0.000 0.838 238 A CB -0.285 18.722 19.000 0.012 0.000 1.136 238 A HN 0.571 nan 8.150 nan 0.000 0.483 239 P HA 0.235 nan 4.420 nan 0.000 0.271 239 P C -0.131 177.188 177.300 0.031 0.000 1.218 239 P CA 0.300 63.423 63.100 0.039 0.000 0.780 239 P CB 1.471 33.202 31.700 0.052 0.000 0.901 240 E N -0.080 120.136 120.200 0.026 0.000 2.228 240 E HA 0.019 4.111 4.350 -0.430 0.000 0.197 240 E C 0.494 177.107 176.600 0.021 0.000 0.909 240 E CA -0.105 56.308 56.400 0.021 0.000 0.911 240 E CB -0.185 29.525 29.700 0.016 0.000 0.887 240 E HN 0.513 nan 8.360 nan 0.000 0.481 241 D N 2.275 122.687 120.400 0.021 0.000 2.493 241 D HA -0.051 4.331 4.640 -0.430 0.000 0.240 241 D C -1.361 174.953 176.300 0.023 0.000 1.142 241 D CA -1.124 52.888 54.000 0.020 0.000 0.872 241 D CB 1.139 41.951 40.800 0.020 0.000 1.173 241 D HN -0.079 nan 8.370 nan 0.000 0.467 242 P HA -0.157 nan 4.420 nan 0.000 0.218 242 P C 0.961 178.276 177.300 0.024 0.000 1.148 242 P CA 1.081 64.194 63.100 0.022 0.000 0.822 242 P CB 0.152 31.863 31.700 0.018 0.000 0.784 243 A N 0.251 123.084 122.820 0.022 0.000 1.930 243 A HA -0.159 3.903 4.320 -0.430 0.000 0.217 243 A C 1.964 179.565 177.584 0.029 0.000 1.175 243 A CA 1.809 53.859 52.037 0.023 0.000 0.627 243 A CB -1.111 17.901 19.000 0.019 0.000 0.815 243 A HN 0.064 nan 8.150 nan 0.000 0.443 244 D N -0.079 120.340 120.400 0.031 0.000 2.117 244 D HA -0.086 4.296 4.640 -0.430 0.000 0.198 244 D C 1.902 178.231 176.300 0.049 0.000 0.982 244 D CA 1.236 55.260 54.000 0.040 0.000 0.828 244 D CB -0.255 40.568 40.800 0.039 0.000 0.967 244 D HN 0.439 nan 8.370 nan 0.000 0.464 245 K N 0.482 120.909 120.400 0.045 0.000 2.097 245 K HA -0.162 3.900 4.320 -0.430 0.000 0.206 245 K C 2.049 178.681 176.600 0.053 0.000 1.049 245 K CA 1.011 57.330 56.287 0.053 0.000 0.933 245 K CB -0.012 32.514 32.500 0.044 0.000 0.717 245 K HN 0.218 nan 8.250 nan 0.000 0.442 246 E N 0.694 120.919 120.200 0.042 0.000 2.072 246 E HA -0.171 3.921 4.350 -0.430 0.000 0.191 246 E C 1.910 178.533 176.600 0.038 0.000 0.985 246 E CA 0.988 57.410 56.400 0.037 0.000 0.801 246 E CB -0.017 29.701 29.700 0.028 0.000 0.750 246 E HN 0.295 nan 8.360 nan 0.000 0.452 247 A N 0.582 123.426 122.820 0.039 0.000 1.898 247 A HA -0.100 3.962 4.320 -0.430 0.000 0.216 247 A C 2.385 179.997 177.584 0.048 0.000 1.181 247 A CA 1.294 53.353 52.037 0.037 0.000 0.620 247 A CB -0.566 18.456 19.000 0.037 0.000 0.819 247 A HN 0.232 nan 8.150 nan 0.000 0.442 248 V N -0.195 119.764 119.914 0.074 0.000 2.427 248 V HA -0.209 3.653 4.120 -0.430 0.000 0.248 248 V C 3.001 179.159 176.094 0.106 0.000 1.051 248 V CA 1.759 64.129 62.300 0.117 0.000 1.048 248 V CB -1.025 30.895 31.823 0.162 0.000 0.666 248 V HN 0.605 nan 8.190 nan 0.000 0.456 249 A N -0.087 122.784 122.820 0.085 0.000 1.930 249 A HA -0.054 4.008 4.320 -0.430 0.000 0.217 249 A C 2.393 179.999 177.584 0.037 0.000 1.175 249 A CA 1.855 53.937 52.037 0.074 0.000 0.627 249 A CB -0.586 18.451 19.000 0.061 0.000 0.815 249 A HN 0.547 nan 8.150 nan 0.000 0.443 250 A N -0.465 122.368 122.820 0.023 0.000 1.930 250 A HA 0.043 4.105 4.320 -0.430 0.000 0.217 250 A C 2.104 179.671 177.584 -0.028 0.000 1.175 250 A CA 1.576 53.615 52.037 0.003 0.000 0.627 250 A CB -0.552 18.451 19.000 0.005 0.000 0.815 250 A HN 0.691 nan 8.150 nan 0.000 0.443 251 L N -0.216 120.981 121.223 -0.043 0.000 2.017 251 L HA -0.092 3.990 4.340 -0.430 0.000 0.208 251 L C 2.537 179.272 176.870 -0.226 0.000 1.073 251 L CA 2.610 57.378 54.840 -0.119 0.000 0.745 251 L CB -0.819 41.176 42.059 -0.107 0.000 0.894 251 L HN 0.324 nan 8.230 nan 0.000 0.432 252 S N -0.672 114.904 115.700 -0.206 0.000 2.359 252 S HA -0.308 3.904 4.470 -0.430 0.000 0.224 252 S C 2.222 176.782 174.600 -0.067 0.000 1.035 252 S CA 1.927 59.999 58.200 -0.212 0.000 1.018 252 S CB -0.377 62.862 63.200 0.065 0.000 0.876 252 S HN 0.570 nan 8.310 nan 0.000 0.448 253 K N 0.425 120.814 120.400 -0.018 0.000 2.057 253 K HA 0.008 4.070 4.320 -0.430 0.000 0.207 253 K C 2.171 178.769 176.600 -0.003 0.000 1.049 253 K CA 1.216 57.510 56.287 0.012 0.000 0.931 253 K CB -0.531 31.979 32.500 0.016 0.000 0.714 253 K HN 0.385 nan 8.250 nan 0.000 0.440 254 A N 1.090 123.887 122.820 -0.038 0.000 1.930 254 A HA -0.093 3.969 4.320 -0.430 0.000 0.217 254 A C 2.082 179.636 177.584 -0.050 0.000 1.175 254 A CA 1.179 53.193 52.037 -0.039 0.000 0.627 254 A CB -0.545 18.423 19.000 -0.054 0.000 0.815 254 A HN 0.318 nan 8.150 nan 0.000 0.443 255 L N -0.544 120.612 121.223 -0.112 0.000 2.046 255 L HA -0.190 3.892 4.340 -0.430 0.000 0.208 255 L C 2.109 179.013 176.870 0.056 0.000 1.077 255 L CA 1.406 56.157 54.840 -0.148 0.000 0.747 255 L CB -0.634 41.188 42.059 -0.395 0.000 0.896 255 L HN 0.283 nan 8.230 nan 0.000 0.432 256 D N 0.193 120.684 120.400 0.152 0.000 2.123 256 D HA -0.197 4.185 4.640 -0.430 0.000 0.196 256 D C 2.066 178.445 176.300 0.133 0.000 0.992 256 D CA 1.200 55.337 54.000 0.229 0.000 0.833 256 D CB -0.088 40.802 40.800 0.149 0.000 0.954 256 D HN 0.380 nan 8.370 nan 0.000 0.455 257 E N -0.117 120.128 120.200 0.074 0.000 2.265 257 E HA -0.102 3.990 4.350 -0.430 0.000 0.196 257 E C 1.633 178.264 176.600 0.052 0.000 0.996 257 E CA 0.589 57.020 56.400 0.052 0.000 0.832 257 E CB 0.273 29.990 29.700 0.029 0.000 0.756 257 E HN 0.258 nan 8.360 nan 0.000 0.491 258 V N -2.268 117.679 119.914 0.056 0.000 3.214 258 V HA 0.186 4.047 4.120 -0.430 0.000 0.330 258 V C 0.410 176.556 176.094 0.087 0.000 1.403 258 V CA -0.546 61.786 62.300 0.054 0.000 1.143 258 V CB 0.235 32.073 31.823 0.025 0.000 1.098 258 V HN -0.143 nan 8.190 nan 0.000 0.463 259 T N 2.938 117.573 114.554 0.136 0.000 2.933 259 T HA 0.190 4.281 4.350 -0.430 0.000 0.306 259 T C 0.012 174.786 174.700 0.124 0.000 1.045 259 T CA 0.925 63.141 62.100 0.194 0.000 1.143 259 T CB 0.329 69.326 68.868 0.215 0.000 1.003 259 T HN 0.737 nan 8.240 nan 0.000 0.540 260 E N 0.584 120.850 120.200 0.110 0.000 2.277 260 E HA 0.653 4.745 4.350 -0.430 0.000 0.266 260 E C -0.814 175.797 176.600 0.018 0.000 0.901 260 E CA -1.074 55.369 56.400 0.072 0.000 0.782 260 E CB 2.039 31.797 29.700 0.098 0.000 1.228 260 E HN 0.639 nan 8.360 nan 0.000 0.424 261 A N 1.585 124.411 122.820 0.009 0.000 2.355 261 A HA 0.616 4.678 4.320 -0.430 0.000 0.317 261 A C -1.067 176.490 177.584 -0.045 0.000 1.094 261 A CA -0.591 51.410 52.037 -0.059 0.000 0.764 261 A CB 1.263 20.225 19.000 -0.063 0.000 1.230 261 A HN 0.310 nan 8.150 nan 0.000 0.448 262 V N 2.533 122.371 119.914 -0.127 0.000 2.487 262 V HA 0.306 4.168 4.120 -0.430 0.000 0.298 262 V C -1.392 174.632 176.094 -0.117 0.000 1.028 262 V CA -0.324 61.946 62.300 -0.051 0.000 0.860 262 V CB 1.258 33.041 31.823 -0.067 0.000 0.991 262 V HN 0.789 nan 8.190 nan 0.000 0.427 263 Y N 5.075 125.364 120.300 -0.017 0.000 2.518 263 Y HA 0.469 4.768 4.550 -0.419 0.000 0.344 263 Y C 0.400 176.278 175.900 -0.036 0.000 0.982 263 Y CA -0.401 57.681 58.100 -0.030 0.000 1.234 263 Y CB 0.946 39.392 38.460 -0.024 0.000 1.114 263 Y HN 0.465 nan 8.280 nan 0.000 0.515 264 L N 5.264 126.513 121.223 0.043 0.000 2.455 264 L HA 0.164 4.246 4.340 -0.430 0.000 0.272 264 L C 0.233 177.112 176.870 0.015 0.000 1.174 264 L CA 0.175 55.023 54.840 0.013 0.000 0.869 264 L CB 0.327 42.371 42.059 -0.026 0.000 1.130 264 L HN 0.626 nan 8.230 nan 0.000 0.474 265 E N 3.845 124.051 120.200 0.010 0.000 2.320 265 E HA 0.561 4.653 4.350 -0.430 0.000 0.264 265 E C -2.749 173.842 176.600 -0.015 0.000 0.923 265 E CA -2.772 53.626 56.400 -0.003 0.000 0.796 265 E CB 1.247 30.948 29.700 0.002 0.000 1.262 265 E HN 0.201 nan 8.360 nan 0.000 0.428 266 P HA 0.003 nan 4.420 nan 0.000 0.262 266 P C 0.543 177.830 177.300 -0.022 0.000 1.182 266 P CA 1.876 64.959 63.100 -0.028 0.000 0.761 266 P CB 0.406 32.089 31.700 -0.028 0.000 0.795 267 G N 1.708 110.494 108.800 -0.023 0.000 2.175 267 G HA2 -0.179 3.523 3.960 -0.430 0.000 0.244 267 G HA3 -0.179 3.523 3.960 -0.430 0.000 0.244 267 G C -0.095 174.799 174.900 -0.010 0.000 0.982 267 G CA -0.325 44.765 45.100 -0.017 0.000 0.641 267 G HN 0.493 nan 8.290 nan 0.000 0.527 268 D N -0.001 120.393 120.400 -0.010 0.000 2.255 268 D HA 0.626 5.008 4.640 -0.430 0.000 0.249 268 D C 0.144 176.439 176.300 -0.009 0.000 1.078 268 D CA -0.026 53.969 54.000 -0.008 0.000 0.896 268 D CB 1.787 42.584 40.800 -0.004 0.000 1.194 268 D HN 0.309 nan 8.370 nan 0.000 0.429 269 L N 2.935 124.148 121.223 -0.016 0.000 2.446 269 L HA 0.361 4.443 4.340 -0.430 0.000 0.268 269 L C -1.726 175.118 176.870 -0.044 0.000 0.975 269 L CA -0.925 53.902 54.840 -0.023 0.000 0.848 269 L CB 1.340 43.387 42.059 -0.021 0.000 1.225 269 L HN 0.173 nan 8.230 nan 0.000 0.410 270 L N 6.317 127.514 121.223 -0.043 0.000 2.282 270 L HA 0.570 4.652 4.340 -0.430 0.000 0.288 270 L C -0.861 175.967 176.870 -0.070 0.000 1.033 270 L CA 0.105 54.914 54.840 -0.051 0.000 0.807 270 L CB 1.319 43.355 42.059 -0.039 0.000 1.209 270 L HN 0.488 nan 8.230 nan 0.000 0.423 271 I N 6.227 126.730 120.570 -0.111 0.000 2.307 271 I HA 0.303 4.215 4.170 -0.430 0.000 0.289 271 I C -0.610 175.521 176.117 0.023 0.000 1.021 271 I CA -0.700 60.536 61.300 -0.107 0.000 1.224 271 I CB 1.424 39.260 38.000 -0.274 0.000 1.376 271 I HN 0.275 nan 8.210 nan 0.000 0.470 272 V N 5.136 125.116 119.914 0.110 0.000 2.407 272 V HA 0.118 3.980 4.120 -0.430 0.000 0.278 272 V C 0.239 176.545 176.094 0.353 0.000 1.037 272 V CA -0.544 61.866 62.300 0.183 0.000 0.900 272 V CB 1.522 33.344 31.823 -0.002 0.000 0.983 272 V HN 0.622 nan 8.190 nan 0.000 0.459 273 D N 4.105 124.770 120.400 0.441 0.000 2.383 273 D HA 0.002 4.384 4.640 -0.430 0.000 0.245 273 D C 0.921 177.290 176.300 0.115 0.000 1.263 273 D CA 0.139 54.334 54.000 0.325 0.000 0.936 273 D CB 0.314 41.268 40.800 0.257 0.000 1.053 273 D HN 0.551 nan 8.370 nan 0.000 0.507 274 N N 2.671 121.332 118.700 -0.065 0.000 2.521 274 N HA -0.066 4.416 4.740 -0.430 0.000 0.188 274 N C 0.345 175.887 175.510 0.054 0.000 1.146 274 N CA 0.440 53.462 53.050 -0.047 0.000 0.893 274 N CB -0.020 38.390 38.487 -0.128 0.000 0.975 274 N HN 0.274 nan 8.380 nan 0.000 0.451 275 F N -0.573 119.379 119.950 0.004 0.000 2.695 275 F HA 0.378 4.638 4.527 -0.446 0.000 0.303 275 F C 1.134 177.030 175.800 0.160 0.000 1.091 275 F CA -0.015 58.011 58.000 0.044 0.000 1.300 275 F CB 0.358 39.288 39.000 -0.115 0.000 1.071 275 F HN 0.022 nan 8.300 nan 0.000 0.578 276 R N -0.792 119.870 120.500 0.269 0.000 2.538 276 R HA 0.192 4.274 4.340 -0.430 0.000 0.372 276 R C 0.134 176.494 176.300 0.101 0.000 0.950 276 R CA 0.329 56.527 56.100 0.164 0.000 1.168 276 R CB 0.912 31.285 30.300 0.122 0.000 1.542 276 R HN 0.219 nan 8.270 nan 0.000 0.536 277 T N -3.119 111.504 114.554 0.114 0.000 2.841 277 T HA 0.437 4.529 4.350 -0.430 0.000 0.296 277 T C -0.554 174.174 174.700 0.047 0.000 1.166 277 T CA -0.636 61.501 62.100 0.063 0.000 1.007 277 T CB 2.689 71.623 68.868 0.110 0.000 1.253 277 T HN -0.143 nan 8.240 nan 0.000 0.511 278 T N 0.653 115.165 114.554 -0.070 0.000 2.906 278 T HA 0.649 4.741 4.350 -0.430 0.000 0.295 278 T C -1.466 173.200 174.700 -0.058 0.000 1.061 278 T CA -0.650 61.388 62.100 -0.104 0.000 1.000 278 T CB 1.011 69.760 68.868 -0.200 0.000 1.103 278 T HN 1.019 nan 8.240 nan 0.000 0.486 279 H N 0.574 119.618 119.070 -0.044 0.000 2.907 279 H HA 0.910 5.406 4.556 -0.099 0.000 0.361 279 H C -1.113 174.316 175.328 0.167 0.000 1.194 279 H CA -1.070 55.043 56.048 0.107 0.000 1.152 279 H CB 1.507 31.250 29.762 -0.031 0.000 1.867 279 H HN 0.848 nan 8.280 nan 0.000 0.561 280 A N 1.022 123.997 122.820 0.258 0.000 2.581 280 A HA 0.640 4.702 4.320 -0.430 0.000 0.290 280 A C -1.296 176.356 177.584 0.114 0.000 1.119 280 A CA -0.952 51.163 52.037 0.130 0.000 0.670 280 A CB 2.223 21.139 19.000 -0.141 0.000 1.280 280 A HN 0.745 nan 8.150 nan 0.000 0.425 281 R N 0.618 121.174 120.500 0.092 0.000 2.533 281 R HA 0.544 4.626 4.340 -0.430 0.000 0.288 281 R C -0.422 175.912 176.300 0.057 0.000 1.039 281 R CA 0.320 56.463 56.100 0.072 0.000 0.909 281 R CB 1.763 32.147 30.300 0.139 0.000 1.195 281 R HN 1.118 nan 8.270 nan 0.000 0.438 282 T N 1.427 115.992 114.554 0.017 0.000 2.788 282 T HA 0.406 4.498 4.350 -0.430 0.000 0.287 282 T C -2.361 172.426 174.700 0.146 0.000 1.007 282 T CA -1.474 60.648 62.100 0.038 0.000 1.005 282 T CB 1.035 69.899 68.868 -0.007 0.000 1.012 282 T HN 0.301 nan 8.240 nan 0.000 0.530 283 P HA 0.370 nan 4.420 nan 0.000 0.269 283 P C -0.818 176.653 177.300 0.284 0.000 1.209 283 P CA -0.255 62.937 63.100 0.153 0.000 0.776 283 P CB 0.067 31.805 31.700 0.064 0.000 0.876 284 F N -2.004 117.956 119.950 0.017 0.000 2.668 284 F HA 0.639 4.903 4.527 -0.437 0.000 0.309 284 F C -1.159 174.633 175.800 -0.013 0.000 1.117 284 F CA -1.019 56.989 58.000 0.014 0.000 0.951 284 F CB 0.959 39.975 39.000 0.025 0.000 1.323 284 F HN -0.023 nan 8.300 nan 0.000 0.451 285 S N 2.918 118.625 115.700 0.011 0.000 2.448 285 S HA 0.536 4.748 4.470 -0.430 0.000 0.320 285 S C -2.635 171.849 174.600 -0.193 0.000 1.071 285 S CA -1.093 57.013 58.200 -0.157 0.000 1.113 285 S CB 0.887 64.043 63.200 -0.073 0.000 0.972 285 S HN 0.387 nan 8.310 nan 0.000 0.465 286 P HA 0.327 nan 4.420 nan 0.000 0.272 286 P C 0.342 177.139 177.300 -0.839 0.000 1.230 286 P CA -0.438 62.239 63.100 -0.704 0.000 0.788 286 P CB 0.699 31.499 31.700 -1.499 0.000 0.949 287 R N 0.147 120.238 120.500 -0.681 0.000 2.373 287 R HA 0.127 4.209 4.340 -0.430 0.000 0.221 287 R C -0.115 176.008 176.300 -0.296 0.000 0.893 287 R CA -0.047 55.754 56.100 -0.498 0.000 1.049 287 R CB 0.022 30.031 30.300 -0.485 0.000 1.119 287 R HN 0.578 nan 8.270 nan 0.000 0.535 288 W N 2.343 123.688 121.300 0.075 0.000 5.770 288 W HA -0.200 4.201 4.660 -0.433 0.000 0.389 288 W C -0.082 176.463 176.519 0.042 0.000 1.469 288 W CA 0.443 57.819 57.345 0.052 0.000 0.975 288 W CB -1.700 27.773 29.460 0.022 0.000 2.622 288 W HN 0.319 nan 8.180 nan 0.000 1.500 289 D N -0.993 119.519 120.400 0.187 0.000 2.431 289 D HA 0.322 4.704 4.640 -0.430 0.000 0.213 289 D C 1.719 178.092 176.300 0.123 0.000 1.130 289 D CA 0.389 54.473 54.000 0.139 0.000 0.834 289 D CB 0.089 40.954 40.800 0.108 0.000 0.985 289 D HN 0.434 nan 8.370 nan 0.000 0.504 290 G N 0.989 109.858 108.800 0.116 0.000 2.195 290 G HA2 -0.290 3.412 3.960 -0.430 0.000 0.246 290 G HA3 -0.290 3.412 3.960 -0.430 0.000 0.246 290 G C 0.760 175.697 174.900 0.062 0.000 0.984 290 G CA 0.213 45.350 45.100 0.061 0.000 0.633 290 G HN 0.408 nan 8.290 nan 0.000 0.525 291 K N 0.574 121.038 120.400 0.106 0.000 2.592 291 K HA 0.175 4.237 4.320 -0.430 0.000 0.203 291 K C -0.316 176.244 176.600 -0.067 0.000 1.070 291 K CA -0.541 55.774 56.287 0.048 0.000 1.062 291 K CB 0.686 33.218 32.500 0.053 0.000 0.814 291 K HN 0.273 nan 8.250 nan 0.000 0.502 292 D N 2.028 122.460 120.400 0.054 0.000 2.378 292 D HA -0.022 4.360 4.640 -0.430 0.000 0.238 292 D C 0.449 176.785 176.300 0.061 0.000 1.180 292 D CA 0.278 54.322 54.000 0.072 0.000 0.895 292 D CB 0.651 41.540 40.800 0.149 0.000 1.192 292 D HN 0.025 nan 8.370 nan 0.000 0.438 293 R N 0.435 120.971 120.500 0.059 0.000 2.587 293 R HA -0.087 3.995 4.340 -0.430 0.000 0.268 293 R C -0.912 175.523 176.300 0.224 0.000 0.978 293 R CA 0.484 56.604 56.100 0.033 0.000 1.097 293 R CB 0.307 30.498 30.300 -0.181 0.000 0.917 293 R HN 0.422 nan 8.270 nan 0.000 0.414 294 W N 7.194 128.466 121.300 -0.048 0.000 2.957 294 W HA 0.309 4.708 4.660 -0.435 0.000 0.327 294 W C -2.122 174.295 176.519 -0.169 0.000 1.039 294 W CA -0.895 56.420 57.345 -0.050 0.000 1.257 294 W CB 0.340 29.768 29.460 -0.052 0.000 1.238 294 W HN 0.447 nan 8.180 nan 0.000 0.406 295 L N 4.537 125.842 121.223 0.136 0.000 2.304 295 L HA 0.569 4.651 4.340 -0.430 0.000 0.268 295 L C -0.439 176.274 176.870 -0.261 0.000 1.010 295 L CA -1.348 53.423 54.840 -0.115 0.000 0.813 295 L CB 1.852 43.918 42.059 0.012 0.000 1.315 295 L HN 0.277 nan 8.230 nan 0.000 0.445 296 H N 0.150 119.271 119.070 0.084 0.000 2.547 296 H HA 0.512 4.810 4.556 -0.430 0.000 0.342 296 H C -0.948 174.418 175.328 0.064 0.000 1.048 296 H CA -0.625 55.504 56.048 0.134 0.000 1.204 296 H CB 1.841 31.663 29.762 0.100 0.000 1.493 296 H HN 0.330 nan 8.280 nan 0.000 0.511 297 R N 2.897 123.469 120.500 0.121 0.000 2.562 297 R HA 0.637 4.719 4.340 -0.430 0.000 0.298 297 R C -1.242 174.847 176.300 -0.351 0.000 0.961 297 R CA -0.920 55.120 56.100 -0.100 0.000 0.881 297 R CB 1.154 31.394 30.300 -0.101 0.000 1.159 297 R HN 0.514 nan 8.270 nan 0.000 0.450 298 V N 0.768 120.429 119.914 -0.422 0.000 3.078 298 V HA 0.624 4.486 4.120 -0.430 0.000 0.311 298 V C -1.727 174.097 176.094 -0.451 0.000 1.138 298 V CA -1.004 60.972 62.300 -0.540 0.000 1.007 298 V CB 1.893 33.479 31.823 -0.395 0.000 1.045 298 V HN 0.659 nan 8.190 nan 0.000 0.432 299 Y N 2.494 122.733 120.300 -0.101 0.000 2.352 299 Y HA 0.787 5.073 4.550 -0.441 0.000 0.339 299 Y C -0.059 175.810 175.900 -0.051 0.000 0.992 299 Y CA -1.574 56.515 58.100 -0.018 0.000 1.100 299 Y CB 1.804 40.346 38.460 0.137 0.000 1.192 299 Y HN 0.476 nan 8.280 nan 0.000 0.458 300 I N 3.958 124.595 120.570 0.111 0.000 2.406 300 I HA 0.435 4.347 4.170 -0.430 0.000 0.290 300 I C -0.052 176.082 176.117 0.027 0.000 0.999 300 I CA -1.080 60.236 61.300 0.027 0.000 1.124 300 I CB 1.700 39.736 38.000 0.061 0.000 1.289 300 I HN 0.575 nan 8.210 nan 0.000 0.441 301 R N 3.198 123.711 120.500 0.022 0.000 2.486 301 R HA 0.669 4.751 4.340 -0.430 0.000 0.286 301 R C 0.198 176.508 176.300 0.017 0.000 0.999 301 R CA -0.377 55.722 56.100 -0.002 0.000 0.993 301 R CB 2.122 32.435 30.300 0.021 0.000 1.084 301 R HN 0.809 nan 8.270 nan 0.000 0.487 302 T N -2.928 111.626 114.554 -0.001 0.000 2.724 302 T HA 0.219 4.311 4.350 -0.430 0.000 0.274 302 T C 0.339 175.064 174.700 0.041 0.000 0.984 302 T CA -0.854 61.268 62.100 0.038 0.000 1.024 302 T CB 1.140 70.034 68.868 0.043 0.000 1.320 302 T HN 0.303 nan 8.240 nan 0.000 0.555 303 D N -0.043 120.387 120.400 0.049 0.000 2.363 303 D HA 0.097 4.479 4.640 -0.430 0.000 0.220 303 D C 0.770 177.095 176.300 0.041 0.000 0.994 303 D CA 0.306 54.330 54.000 0.040 0.000 0.890 303 D CB -0.003 40.821 40.800 0.039 0.000 0.906 303 D HN 0.341 nan 8.370 nan 0.000 0.530 304 R N 1.345 121.881 120.500 0.060 0.000 2.694 304 R HA 0.043 4.125 4.340 -0.430 0.000 0.268 304 R C 0.598 176.891 176.300 -0.012 0.000 1.061 304 R CA -0.271 55.860 56.100 0.050 0.000 1.133 304 R CB 0.180 30.546 30.300 0.109 0.000 1.020 304 R HN 0.009 nan 8.270 nan 0.000 0.475 305 N N 0.868 119.515 118.700 -0.088 0.000 2.701 305 N HA -0.230 4.252 4.740 -0.430 0.000 0.257 305 N C 0.587 176.004 175.510 -0.154 0.000 0.969 305 N CA 1.506 54.449 53.050 -0.179 0.000 0.786 305 N CB -1.170 37.052 38.487 -0.443 0.000 0.917 305 N HN 1.043 nan 8.380 nan 0.000 0.541 306 G N -0.919 107.834 108.800 -0.078 0.000 2.160 306 G HA2 -0.374 3.328 3.960 -0.430 0.000 0.244 306 G HA3 -0.374 3.328 3.960 -0.430 0.000 0.244 306 G C 0.737 175.613 174.900 -0.040 0.000 1.022 306 G CA 0.659 45.721 45.100 -0.063 0.000 0.741 306 G HN 0.562 nan 8.290 nan 0.000 0.508 307 Q N -1.109 118.687 119.800 -0.007 0.000 2.245 307 Q HA 0.297 4.379 4.340 -0.430 0.000 0.201 307 Q C 1.159 177.166 176.000 0.012 0.000 0.955 307 Q CA 0.753 56.571 55.803 0.024 0.000 0.870 307 Q CB 0.254 29.032 28.738 0.065 0.000 0.945 307 Q HN 0.653 nan 8.270 nan 0.000 0.461 308 L N -0.243 120.984 121.223 0.006 0.000 2.386 308 L HA 0.315 4.397 4.340 -0.430 0.000 0.271 308 L C 0.305 177.174 176.870 -0.001 0.000 0.993 308 L CA -0.441 54.402 54.840 0.005 0.000 0.819 308 L CB 2.058 44.124 42.059 0.011 0.000 1.294 308 L HN -0.049 nan 8.230 nan 0.000 0.414 309 S N -0.397 115.301 115.700 -0.002 0.000 2.603 309 S HA 0.559 4.771 4.470 -0.430 0.000 0.232 309 S C 0.428 175.025 174.600 -0.004 0.000 1.016 309 S CA 0.020 58.216 58.200 -0.006 0.000 0.976 309 S CB 0.943 64.138 63.200 -0.009 0.000 0.921 309 S HN 1.090 nan 8.310 nan 0.000 0.516 310 G N -0.592 108.207 108.800 -0.002 0.000 2.931 310 G HA2 0.482 4.184 3.960 -0.430 0.000 0.675 310 G HA3 0.482 4.184 3.960 -0.430 0.000 0.675 310 G C 0.504 175.401 174.900 -0.005 0.000 1.339 310 G CA -0.200 44.898 45.100 -0.004 0.000 0.866 310 G HN 1.504 nan 8.290 nan 0.000 0.616 311 G N 0.336 109.131 108.800 -0.008 0.000 2.179 311 G HA2 -0.140 3.562 3.960 -0.430 0.000 0.260 311 G HA3 -0.140 3.562 3.960 -0.430 0.000 0.260 311 G C 0.378 175.271 174.900 -0.011 0.000 0.977 311 G CA 1.215 46.306 45.100 -0.014 0.000 0.641 311 G HN 1.338 nan 8.290 nan 0.000 0.533 312 E N 0.453 120.654 120.200 0.001 0.000 2.418 312 E HA 0.565 4.657 4.350 -0.430 0.000 0.261 312 E C 0.960 177.576 176.600 0.025 0.000 1.070 312 E CA 0.453 56.864 56.400 0.019 0.000 0.931 312 E CB 0.400 30.114 29.700 0.023 0.000 0.954 312 E HN 0.509 nan 8.360 nan 0.000 0.439 313 R N 0.730 121.274 120.500 0.072 0.000 2.750 313 R HA 0.620 4.702 4.340 -0.430 0.000 0.281 313 R C -0.977 175.446 176.300 0.205 0.000 0.972 313 R CA -1.228 54.941 56.100 0.115 0.000 0.912 313 R CB 1.925 32.286 30.300 0.102 0.000 1.187 313 R HN 0.572 nan 8.270 nan 0.000 0.464 314 A N 0.693 123.624 122.820 0.185 0.000 2.492 314 A HA 0.439 4.501 4.320 -0.430 0.000 0.254 314 A C 1.121 178.820 177.584 0.191 0.000 1.091 314 A CA 1.101 53.259 52.037 0.202 0.000 0.768 314 A CB -0.282 18.851 19.000 0.220 0.000 1.028 314 A HN 0.967 nan 8.150 nan 0.000 0.498 315 G N 2.244 111.102 108.800 0.096 0.000 2.231 315 G HA2 -0.157 3.545 3.960 -0.430 0.000 0.206 315 G HA3 -0.157 3.545 3.960 -0.430 0.000 0.206 315 G C -0.070 174.755 174.900 -0.126 0.000 0.996 315 G CA 0.105 45.116 45.100 -0.148 0.000 0.645 315 G HN 0.752 nan 8.290 nan 0.000 0.498 316 D N 0.353 120.828 120.400 0.124 0.000 2.382 316 D HA 0.463 4.845 4.640 -0.430 0.000 0.240 316 D C 0.484 176.799 176.300 0.026 0.000 1.146 316 D CA 0.300 54.392 54.000 0.153 0.000 0.897 316 D CB 1.732 42.619 40.800 0.144 0.000 1.197 316 D HN 0.207 nan 8.370 nan 0.000 0.432 317 V N 1.897 121.831 119.914 0.032 0.000 2.448 317 V HA 0.384 4.246 4.120 -0.430 0.000 0.295 317 V C 0.197 176.282 176.094 -0.015 0.000 1.025 317 V CA -0.814 61.481 62.300 -0.009 0.000 0.859 317 V CB 1.641 33.495 31.823 0.051 0.000 0.988 317 V HN 0.396 nan 8.190 nan 0.000 0.431 318 V N 2.147 122.000 119.914 -0.101 0.000 2.769 318 V HA 1.023 4.885 4.120 -0.430 0.000 0.312 318 V C 0.245 176.421 176.094 0.137 0.000 1.058 318 V CA -0.696 61.593 62.300 -0.019 0.000 0.952 318 V CB 1.632 33.397 31.823 -0.097 0.000 1.019 318 V HN 1.016 nan 8.190 nan 0.000 0.445 319 A N 2.963 125.893 122.820 0.183 0.000 2.264 319 A HA 0.734 4.796 4.320 -0.430 0.000 0.304 319 A C -0.508 177.282 177.584 0.342 0.000 1.100 319 A CA -0.614 51.583 52.037 0.267 0.000 0.839 319 A CB 0.642 19.744 19.000 0.170 0.000 1.121 319 A HN 1.180 nan 8.150 nan 0.000 0.496 320 F N 1.077 121.141 119.950 0.191 0.000 2.467 320 F HA 0.453 4.718 4.527 -0.437 0.000 0.362 320 F C 0.071 175.765 175.800 -0.176 0.000 1.090 320 F CA 0.826 58.780 58.000 -0.076 0.000 1.202 320 F CB 0.738 39.768 39.000 0.050 0.000 1.113 320 F HN 0.413 nan 8.300 nan 0.000 0.541 321 T N 7.863 121.613 114.554 -1.340 0.000 3.011 321 T HA 0.300 4.392 4.350 -0.430 0.000 0.303 321 T C -2.788 171.136 174.700 -1.293 0.000 0.997 321 T CA -1.111 60.375 62.100 -1.023 0.000 1.007 321 T CB 1.839 70.444 68.868 -0.439 0.000 1.017 321 T HN 0.341 nan 8.240 nan 0.000 0.443 322 P HA 0.281 nan 4.420 nan 0.000 0.275 322 P C -0.332 176.805 177.300 -0.271 0.000 1.228 322 P CA -0.631 62.155 63.100 -0.524 0.000 0.786 322 P CB 0.972 32.571 31.700 -0.167 0.000 0.927 323 R N 0.851 121.262 120.500 -0.149 0.000 2.643 323 R HA 0.509 4.591 4.340 -0.430 0.000 0.270 323 R C 0.941 177.185 176.300 -0.092 0.000 1.061 323 R CA 0.387 56.411 56.100 -0.125 0.000 1.107 323 R CB 0.185 30.418 30.300 -0.112 0.000 0.999 323 R HN 0.670 nan 8.270 nan 0.000 0.460 324 G N 0.000 108.743 108.800 -0.096 0.000 5.446 324 G HA2 0.000 3.702 3.960 -0.430 0.000 0.244 324 G HA3 0.000 3.702 3.960 -0.430 0.000 0.244 324 G CA 0.000 45.058 45.100 -0.069 0.000 0.502 324 G HN 0.000 nan 8.290 nan 0.000 0.925