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 2wro_1_G DATA FIRST_RESID 2 DATA SEQUENCE PLDVALKRKY YEEVRPELIR RFGYQNVWEV PRLEKVVINQ GLGEAKEDAR DATA SEQUENCE ILEKAAQELA LITGQKPAVT RAKKSISNFK LRKGMPIGLR VTLRRDRMWI DATA SEQUENCE FLEKLLNVAL PRIRDFRGLN PNSFDGRGNY NLGLREQLIF PEITYDMVDA DATA SEQUENCE LRGMDIAVVT TAETDEEARA LLELLGFPFR K 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.297 177.300 -0.005 0.000 1.155 2 P CA 0.000 63.102 63.100 0.003 0.000 0.800 2 P CB 0.000 31.708 31.700 0.013 0.000 0.726 3 L N 1.173 122.384 121.223 -0.019 0.000 1.268 3 L HA 0.134 4.474 4.340 -0.000 0.000 0.041 3 L C -1.566 175.263 176.870 -0.068 0.000 1.580 3 L CA 1.164 55.985 54.840 -0.032 0.000 1.085 3 L CB -0.570 41.475 42.059 -0.023 0.000 2.141 3 L HN 0.565 nan 8.230 nan 0.000 0.426 4 D N 1.921 122.285 120.400 -0.061 0.000 2.344 4 D HA 0.582 5.222 4.640 -0.000 0.000 0.239 4 D C -0.187 176.071 176.300 -0.069 0.000 1.064 4 D CA -0.227 53.725 54.000 -0.080 0.000 0.829 4 D CB 1.853 42.621 40.800 -0.053 0.000 1.129 4 D HN 0.199 nan 8.370 nan 0.000 0.506 5 V N 1.469 121.322 119.914 -0.101 0.000 3.204 5 V HA 0.608 4.728 4.120 -0.000 0.000 0.316 5 V C 1.820 177.893 176.094 -0.035 0.000 1.160 5 V CA -0.358 61.910 62.300 -0.054 0.000 1.044 5 V CB 0.990 32.793 31.823 -0.032 0.000 1.136 5 V HN 0.726 nan 8.190 nan 0.000 0.455 6 A N -0.038 122.785 122.820 0.005 0.000 1.849 6 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 6 A C 1.908 179.526 177.584 0.056 0.000 1.202 6 A CA 2.140 54.195 52.037 0.030 0.000 0.629 6 A CB -0.891 18.129 19.000 0.034 0.000 0.834 6 A HN 0.767 nan 8.150 nan 0.000 0.447 7 L N -1.457 119.828 121.223 0.104 0.000 2.349 7 L HA -0.207 4.133 4.340 -0.000 0.000 0.220 7 L C 2.478 179.320 176.870 -0.048 0.000 1.130 7 L CA 1.560 56.532 54.840 0.219 0.000 0.791 7 L CB -0.249 42.134 42.059 0.541 0.000 0.918 7 L HN 0.387 nan 8.230 nan 0.000 0.444 8 K N 0.157 120.399 120.400 -0.263 0.000 1.974 8 K HA -0.160 4.160 4.320 -0.000 0.000 0.211 8 K C 2.199 178.809 176.600 0.017 0.000 1.039 8 K CA 1.385 57.409 56.287 -0.437 0.000 0.947 8 K CB -0.291 32.003 32.500 -0.344 0.000 0.735 8 K HN 0.005 nan 8.250 nan 0.000 0.441 9 R N 0.408 120.940 120.500 0.054 0.000 2.062 9 R HA -0.088 4.252 4.340 -0.000 0.000 0.231 9 R C 1.325 177.734 176.300 0.182 0.000 1.136 9 R CA 1.616 57.793 56.100 0.128 0.000 0.948 9 R CB -0.245 30.081 30.300 0.044 0.000 0.845 9 R HN -0.104 nan 8.270 nan 0.000 0.430 10 K N 0.281 120.759 120.400 0.131 0.000 2.699 10 K HA -0.135 4.185 4.320 -0.000 0.000 0.197 10 K C 0.611 177.348 176.600 0.228 0.000 1.017 10 K CA 0.408 56.780 56.287 0.142 0.000 1.006 10 K CB -0.424 32.139 32.500 0.104 0.000 0.819 10 K HN 0.277 nan 8.250 nan 0.000 0.493 11 Y N -0.600 119.757 120.300 0.094 0.000 2.732 11 Y HA -0.049 4.501 4.550 -0.000 0.000 0.208 11 Y C 1.118 177.074 175.900 0.093 0.000 0.957 11 Y CA 0.389 58.507 58.100 0.031 0.000 1.169 11 Y CB -0.977 37.353 38.460 -0.216 0.000 1.045 11 Y HN 0.149 nan 8.280 nan 0.000 0.467 12 Y N 2.226 122.292 120.300 -0.390 0.000 2.348 12 Y HA -0.219 4.331 4.550 -0.000 0.000 0.285 12 Y C 2.344 178.137 175.900 -0.179 0.000 1.173 12 Y CA 1.231 59.059 58.100 -0.454 0.000 1.263 12 Y CB -1.679 36.551 38.460 -0.382 0.000 0.974 12 Y HN 0.544 nan 8.280 nan 0.000 0.547 13 E N 0.797 121.070 120.200 0.122 0.000 2.047 13 E HA -0.181 4.169 4.350 -0.000 0.000 0.191 13 E C 1.376 177.996 176.600 0.034 0.000 0.987 13 E CA 1.704 58.138 56.400 0.055 0.000 0.799 13 E CB -0.365 29.367 29.700 0.054 0.000 0.752 13 E HN 0.668 nan 8.360 nan 0.000 0.449 14 E N 0.908 121.137 120.200 0.050 0.000 2.110 14 E HA -0.004 4.345 4.350 -0.000 0.000 0.193 14 E C 2.432 179.048 176.600 0.027 0.000 0.950 14 E CA 0.643 57.065 56.400 0.036 0.000 0.840 14 E CB 0.060 29.792 29.700 0.052 0.000 0.809 14 E HN 0.038 nan 8.360 nan 0.000 0.465 15 V N 2.172 122.120 119.914 0.056 0.000 2.278 15 V HA -0.295 3.825 4.120 -0.000 0.000 0.251 15 V C 2.322 178.408 176.094 -0.013 0.000 1.062 15 V CA 1.860 64.197 62.300 0.062 0.000 1.038 15 V CB -0.584 31.365 31.823 0.210 0.000 0.646 15 V HN 0.201 nan 8.190 nan 0.000 0.447 16 R N 0.142 120.595 120.500 -0.078 0.000 2.075 16 R HA 0.001 4.341 4.340 -0.000 0.000 0.226 16 R C 0.132 176.410 176.300 -0.037 0.000 1.114 16 R CA 1.325 57.384 56.100 -0.068 0.000 0.972 16 R CB -2.179 28.068 30.300 -0.088 0.000 0.869 16 R HN 0.505 nan 8.270 nan 0.000 0.437 17 P HA -0.134 nan 4.420 nan 0.000 0.227 17 P C 0.671 177.942 177.300 -0.048 0.000 1.145 17 P CA 1.327 64.410 63.100 -0.029 0.000 0.769 17 P CB 0.334 32.022 31.700 -0.021 0.000 0.769 18 E N -0.068 120.093 120.200 -0.065 0.000 2.406 18 E HA 0.076 4.426 4.350 -0.000 0.000 0.200 18 E C 2.128 178.611 176.600 -0.195 0.000 1.034 18 E CA -0.073 56.260 56.400 -0.113 0.000 1.057 18 E CB -1.063 28.581 29.700 -0.093 0.000 1.751 18 E HN -0.156 nan 8.360 nan 0.000 0.525 19 L N 0.834 121.937 121.223 -0.201 0.000 2.223 19 L HA -0.348 3.992 4.340 -0.000 0.000 0.230 19 L C 2.485 179.160 176.870 -0.325 0.000 1.110 19 L CA 2.006 56.665 54.840 -0.301 0.000 0.834 19 L CB -0.798 41.227 42.059 -0.057 0.000 0.915 19 L HN 0.369 nan 8.230 nan 0.000 0.450 20 I N -1.627 118.890 120.570 -0.088 0.000 2.206 20 I HA -0.218 3.952 4.170 -0.000 0.000 0.239 20 I C 2.792 178.857 176.117 -0.087 0.000 1.078 20 I CA 0.833 62.170 61.300 0.062 0.000 1.367 20 I CB -0.535 37.543 38.000 0.131 0.000 1.078 20 I HN 0.257 nan 8.210 nan 0.000 0.413 21 R N 1.633 122.075 120.500 -0.097 0.000 2.094 21 R HA -0.221 4.119 4.340 -0.000 0.000 0.239 21 R C 2.432 178.622 176.300 -0.183 0.000 1.137 21 R CA 1.692 57.730 56.100 -0.104 0.000 0.943 21 R CB -0.582 29.672 30.300 -0.077 0.000 0.850 21 R HN 0.228 nan 8.270 nan 0.000 0.433 22 R N 0.014 120.340 120.500 -0.290 0.000 2.140 22 R HA -0.177 4.162 4.340 -0.000 0.000 0.250 22 R C 1.874 178.019 176.300 -0.259 0.000 1.150 22 R CA 1.955 57.846 56.100 -0.349 0.000 0.966 22 R CB -0.452 29.495 30.300 -0.589 0.000 0.869 22 R HN 0.386 nan 8.270 nan 0.000 0.445 23 F N -0.650 119.085 119.950 -0.358 0.000 2.727 23 F HA 0.218 4.745 4.527 -0.000 0.000 0.302 23 F C 1.190 176.545 175.800 -0.742 0.000 1.097 23 F CA -0.017 57.596 58.000 -0.645 0.000 1.330 23 F CB 0.475 38.825 39.000 -1.084 0.000 1.084 23 F HN 0.196 nan 8.300 nan 0.000 0.578 24 G N 1.163 109.796 108.800 -0.278 0.000 2.392 24 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.290 24 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.290 24 G C -0.965 173.932 174.900 -0.005 0.000 1.032 24 G CA -0.373 44.655 45.100 -0.119 0.000 1.269 24 G HN 0.256 nan 8.290 nan 0.000 0.511 25 Y N 0.180 120.537 120.300 0.094 0.000 2.429 25 Y HA 0.448 4.998 4.550 -0.000 0.000 0.342 25 Y C 1.404 177.344 175.900 0.067 0.000 1.004 25 Y CA -1.269 56.887 58.100 0.094 0.000 1.075 25 Y CB 1.451 39.989 38.460 0.130 0.000 1.214 25 Y HN 0.449 nan 8.280 nan 0.000 0.455 26 Q N 1.994 121.933 119.800 0.231 0.000 1.911 26 Q HA -0.023 4.317 4.340 -0.000 0.000 0.202 26 Q C -0.204 175.857 176.000 0.102 0.000 0.976 26 Q CA 0.824 56.705 55.803 0.131 0.000 0.845 26 Q CB -0.517 28.280 28.738 0.098 0.000 0.903 26 Q HN 0.732 nan 8.270 nan 0.000 0.437 27 N N 1.253 120.011 118.700 0.095 0.000 2.455 27 N HA 0.093 4.833 4.740 -0.000 0.000 0.280 27 N C 0.351 175.932 175.510 0.119 0.000 1.055 27 N CA -0.207 52.889 53.050 0.077 0.000 0.961 27 N CB 2.052 40.584 38.487 0.075 0.000 1.121 27 N HN 0.036 nan 8.380 nan 0.000 0.476 28 V N 2.069 122.023 119.914 0.067 0.000 3.311 28 V HA -0.103 4.017 4.120 -0.000 0.000 0.280 28 V C 0.807 177.084 176.094 0.304 0.000 1.203 28 V CA 0.868 63.238 62.300 0.117 0.000 1.252 28 V CB -1.937 29.894 31.823 0.014 0.000 1.002 28 V HN 0.757 nan 8.190 nan 0.000 0.462 29 W N -0.543 120.779 121.300 0.037 0.000 3.638 29 W HA 0.092 4.752 4.660 -0.000 0.000 0.226 29 W C 2.174 178.687 176.519 -0.009 0.000 1.065 29 W CA 0.041 57.401 57.345 0.027 0.000 1.751 29 W CB 0.590 30.061 29.460 0.018 0.000 0.873 29 W HN 0.236 nan 8.180 nan 0.000 0.786 30 E N 1.200 121.514 120.200 0.191 0.000 2.267 30 E HA -0.153 4.197 4.350 -0.000 0.000 0.197 30 E C 0.862 177.413 176.600 -0.083 0.000 0.998 30 E CA 0.431 56.805 56.400 -0.043 0.000 0.830 30 E CB 0.009 29.616 29.700 -0.156 0.000 0.751 30 E HN -0.137 nan 8.360 nan 0.000 0.491 31 V N 3.329 123.300 119.914 0.095 0.000 2.434 31 V HA 0.064 4.184 4.120 -0.000 0.000 0.281 31 V C -2.183 174.011 176.094 0.167 0.000 1.005 31 V CA -1.511 60.895 62.300 0.175 0.000 1.089 31 V CB 0.537 32.504 31.823 0.240 0.000 0.978 31 V HN 0.168 nan 8.190 nan 0.000 0.474 32 P HA 0.426 nan 4.420 nan 0.000 0.272 32 P C -1.316 176.082 177.300 0.164 0.000 1.230 32 P CA -0.332 62.838 63.100 0.117 0.000 0.788 32 P CB 0.911 32.678 31.700 0.112 0.000 0.949 33 R N 0.157 120.722 120.500 0.108 0.000 2.709 33 R HA 0.404 4.744 4.340 -0.000 0.000 0.270 33 R C -0.878 175.413 176.300 -0.015 0.000 1.038 33 R CA -1.118 55.044 56.100 0.102 0.000 0.872 33 R CB -0.821 29.620 30.300 0.235 0.000 1.259 33 R HN 0.209 nan 8.270 nan 0.000 0.473 34 L N -0.578 120.560 121.223 -0.142 0.000 2.700 34 L HA 0.185 4.525 4.340 -0.000 0.000 0.272 34 L C 1.052 177.813 176.870 -0.181 0.000 1.176 34 L CA 0.318 55.019 54.840 -0.233 0.000 0.961 34 L CB -0.067 41.696 42.059 -0.493 0.000 1.249 34 L HN 0.979 nan 8.230 nan 0.000 0.487 35 E N 2.633 122.768 120.200 -0.109 0.000 2.140 35 E HA 0.006 4.356 4.350 -0.000 0.000 0.191 35 E C 0.592 177.145 176.600 -0.077 0.000 0.973 35 E CA 0.509 56.868 56.400 -0.068 0.000 0.829 35 E CB 0.410 30.085 29.700 -0.043 0.000 0.781 35 E HN 0.732 nan 8.360 nan 0.000 0.466 36 K N -0.751 119.590 120.400 -0.100 0.000 3.138 36 K HA 0.124 4.444 4.320 -0.000 0.000 0.309 36 K C -2.107 174.453 176.600 -0.067 0.000 1.090 36 K CA -0.338 55.898 56.287 -0.085 0.000 0.816 36 K CB 0.679 33.155 32.500 -0.040 0.000 1.476 36 K HN -0.059 nan 8.250 nan 0.000 0.380 37 V N 0.217 120.102 119.914 -0.048 0.000 2.925 37 V HA 0.711 4.831 4.120 -0.000 0.000 0.311 37 V C -0.868 175.215 176.094 -0.020 0.000 1.104 37 V CA -0.936 61.353 62.300 -0.019 0.000 0.954 37 V CB 2.023 33.847 31.823 0.002 0.000 1.022 37 V HN 0.490 nan 8.190 nan 0.000 0.427 38 V N 4.843 124.751 119.914 -0.009 0.000 2.555 38 V HA 0.417 4.537 4.120 -0.000 0.000 0.283 38 V C -0.240 175.848 176.094 -0.011 0.000 1.020 38 V CA -0.271 62.018 62.300 -0.018 0.000 0.883 38 V CB 1.400 33.216 31.823 -0.012 0.000 1.030 38 V HN 0.859 nan 8.190 nan 0.000 0.448 39 I N 1.195 121.747 120.570 -0.029 0.000 2.834 39 I HA 0.713 4.883 4.170 -0.000 0.000 0.305 39 I C -0.166 175.941 176.117 -0.017 0.000 1.008 39 I CA 0.001 61.292 61.300 -0.015 0.000 1.273 39 I CB 1.607 39.586 38.000 -0.035 0.000 1.432 39 I HN 0.605 nan 8.210 nan 0.000 0.557 40 N N 3.382 122.079 118.700 -0.005 0.000 2.697 40 N HA 0.137 4.877 4.740 -0.000 0.000 0.271 40 N C -0.343 175.164 175.510 -0.004 0.000 1.149 40 N CA -0.439 52.606 53.050 -0.007 0.000 0.939 40 N CB 1.833 40.316 38.487 -0.007 0.000 1.534 40 N HN 0.900 nan 8.380 nan 0.000 0.556 41 Q N 2.009 121.806 119.800 -0.004 0.000 1.941 41 Q HA 0.107 4.447 4.340 -0.000 0.000 0.201 41 Q C 1.191 177.186 176.000 -0.009 0.000 0.982 41 Q CA 1.930 57.730 55.803 -0.005 0.000 0.839 41 Q CB -0.050 28.687 28.738 -0.002 0.000 0.904 41 Q HN 0.882 nan 8.270 nan 0.000 0.427 42 G N -0.136 108.659 108.800 -0.008 0.000 5.064 42 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.277 42 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.277 42 G C 0.497 175.391 174.900 -0.010 0.000 1.580 42 G CA 0.102 45.196 45.100 -0.010 0.000 1.109 42 G HN 0.201 nan 8.290 nan 0.000 0.695 43 L N -0.708 120.506 121.223 -0.016 0.000 3.911 43 L HA -0.233 4.107 4.340 -0.000 0.000 0.053 43 L C 2.956 179.817 176.870 -0.016 0.000 4.160 43 L CA 4.287 59.116 54.840 -0.017 0.000 0.837 43 L CB -2.067 39.987 42.059 -0.009 0.000 3.418 43 L HN 2.794 nan 8.230 nan 0.000 0.897 44 G N -1.019 107.778 108.800 -0.004 0.000 2.254 44 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.225 44 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.225 44 G C 0.609 175.518 174.900 0.014 0.000 1.003 44 G CA 0.706 45.809 45.100 0.005 0.000 0.622 44 G HN 0.649 nan 8.290 nan 0.000 0.507 45 E N 1.009 121.213 120.200 0.008 0.000 2.444 45 E HA -0.059 4.291 4.350 -0.000 0.000 0.204 45 E C 1.975 178.586 176.600 0.019 0.000 1.049 45 E CA 1.077 57.486 56.400 0.015 0.000 0.872 45 E CB -0.743 28.961 29.700 0.007 0.000 0.791 45 E HN 1.263 nan 8.360 nan 0.000 0.548 46 A N 1.361 124.191 122.820 0.016 0.000 2.150 46 A HA -0.029 4.291 4.320 -0.000 0.000 0.220 46 A C 0.959 178.555 177.584 0.020 0.000 1.356 46 A CA 0.147 52.194 52.037 0.015 0.000 1.145 46 A CB -0.439 18.568 19.000 0.012 0.000 0.826 46 A HN -0.047 nan 8.150 nan 0.000 0.524 47 K N 0.757 121.173 120.400 0.027 0.000 2.879 47 K HA 0.094 4.414 4.320 -0.000 0.000 0.324 47 K C 0.608 177.222 176.600 0.023 0.000 1.081 47 K CA 0.460 56.766 56.287 0.032 0.000 1.003 47 K CB -0.078 32.449 32.500 0.046 0.000 0.988 47 K HN 0.601 nan 8.250 nan 0.000 0.446 48 E N 1.055 121.269 120.200 0.022 0.000 2.422 48 E HA 0.017 4.367 4.350 -0.000 0.000 0.260 48 E C -0.784 175.823 176.600 0.012 0.000 1.108 48 E CA 0.318 56.727 56.400 0.014 0.000 0.943 48 E CB 0.218 29.925 29.700 0.012 0.000 0.961 48 E HN 0.450 nan 8.360 nan 0.000 0.443 49 D N 1.306 121.710 120.400 0.008 0.000 4.044 49 D HA -0.228 4.412 4.640 -0.000 0.000 0.242 49 D C -0.512 175.792 176.300 0.007 0.000 1.076 49 D CA 0.797 54.801 54.000 0.007 0.000 1.171 49 D CB -0.983 39.822 40.800 0.007 0.000 0.866 49 D HN 0.792 nan 8.370 nan 0.000 0.413 50 A N 3.100 125.923 122.820 0.005 0.000 2.462 50 A HA -0.268 4.052 4.320 -0.000 0.000 0.294 50 A C 0.515 178.102 177.584 0.006 0.000 1.461 50 A CA 1.295 53.335 52.037 0.005 0.000 0.765 50 A CB -0.603 18.399 19.000 0.004 0.000 1.071 50 A HN 0.482 nan 8.150 nan 0.000 0.401 51 R N 0.748 121.253 120.500 0.007 0.000 2.235 51 R HA 0.298 4.637 4.340 -0.000 0.000 0.338 51 R C 1.467 177.771 176.300 0.007 0.000 1.087 51 R CA 0.020 56.125 56.100 0.008 0.000 0.948 51 R CB 0.185 30.492 30.300 0.012 0.000 1.099 51 R HN 0.728 nan 8.270 nan 0.000 0.483 52 I N 0.027 120.600 120.570 0.006 0.000 2.685 52 I HA 0.031 4.201 4.170 -0.000 0.000 0.251 52 I C 0.457 176.576 176.117 0.005 0.000 1.102 52 I CA 0.234 61.537 61.300 0.005 0.000 1.442 52 I CB -0.570 37.432 38.000 0.003 0.000 1.194 52 I HN 0.190 nan 8.210 nan 0.000 0.448 53 L N 2.765 123.991 121.223 0.005 0.000 3.642 53 L HA -0.222 4.118 4.340 -0.000 0.000 0.613 53 L C 0.361 177.233 176.870 0.003 0.000 1.064 53 L CA 0.905 55.748 54.840 0.004 0.000 1.039 53 L CB -1.821 40.241 42.059 0.005 0.000 1.226 53 L HN 0.627 nan 8.230 nan 0.000 0.764 54 E N -0.306 119.896 120.200 0.003 0.000 2.614 54 E HA 0.064 4.414 4.350 -0.000 0.000 0.201 54 E C 1.513 178.115 176.600 0.003 0.000 0.889 54 E CA 0.151 56.552 56.400 0.002 0.000 1.564 54 E CB -0.032 29.669 29.700 0.002 0.000 1.623 54 E HN 0.375 nan 8.360 nan 0.000 0.898 55 K N 1.343 121.745 120.400 0.004 0.000 2.152 55 K HA -0.073 4.247 4.320 -0.000 0.000 0.206 55 K C 1.847 178.452 176.600 0.008 0.000 1.048 55 K CA 1.345 57.635 56.287 0.005 0.000 0.933 55 K CB -0.064 32.438 32.500 0.004 0.000 0.721 55 K HN 0.162 nan 8.250 nan 0.000 0.447 56 A N 0.830 123.655 122.820 0.008 0.000 1.930 56 A HA -0.055 4.265 4.320 -0.000 0.000 0.217 56 A C 2.263 179.854 177.584 0.012 0.000 1.175 56 A CA 1.644 53.688 52.037 0.011 0.000 0.627 56 A CB -0.493 18.512 19.000 0.008 0.000 0.815 56 A HN 0.434 nan 8.150 nan 0.000 0.443 57 A N 0.146 122.970 122.820 0.006 0.000 1.898 57 A HA -0.154 4.165 4.320 -0.000 0.000 0.216 57 A C 2.150 179.736 177.584 0.003 0.000 1.181 57 A CA 2.012 54.051 52.037 0.002 0.000 0.620 57 A CB -0.583 18.416 19.000 -0.001 0.000 0.819 57 A HN 0.659 nan 8.150 nan 0.000 0.442 58 Q N 1.327 121.130 119.800 0.005 0.000 2.234 58 Q HA -0.220 4.120 4.340 -0.000 0.000 0.206 58 Q C 1.649 177.656 176.000 0.013 0.000 0.980 58 Q CA 2.351 58.157 55.803 0.005 0.000 0.869 58 Q CB -0.681 28.060 28.738 0.005 0.000 0.912 58 Q HN 0.826 nan 8.270 nan 0.000 0.436 59 E N -0.571 119.642 120.200 0.021 0.000 2.216 59 E HA -0.114 4.236 4.350 -0.000 0.000 0.192 59 E C 0.957 177.587 176.600 0.050 0.000 0.988 59 E CA 0.445 56.868 56.400 0.039 0.000 0.834 59 E CB -0.192 29.534 29.700 0.043 0.000 0.772 59 E HN 0.354 nan 8.360 nan 0.000 0.479 60 L N 0.965 122.206 121.223 0.031 0.000 2.939 60 L HA 0.328 4.668 4.340 -0.000 0.000 0.239 60 L C 0.425 177.285 176.870 -0.017 0.000 1.325 60 L CA 0.471 55.323 54.840 0.021 0.000 1.170 60 L CB -0.496 41.568 42.059 0.009 0.000 1.538 60 L HN 0.312 nan 8.230 nan 0.000 0.452 61 A N -0.808 122.005 122.820 -0.011 0.000 1.878 61 A HA 0.151 4.471 4.320 -0.000 0.000 0.201 61 A C 1.545 179.112 177.584 -0.028 0.000 1.831 61 A CA 0.044 52.065 52.037 -0.026 0.000 1.050 61 A CB -0.086 18.907 19.000 -0.012 0.000 1.063 61 A HN 0.250 nan 8.150 nan 0.000 0.588 62 L N 1.955 123.175 121.223 -0.005 0.000 2.034 62 L HA -0.271 4.069 4.340 -0.000 0.000 0.217 62 L C 2.447 179.305 176.870 -0.019 0.000 1.077 62 L CA 2.431 57.271 54.840 0.000 0.000 0.769 62 L CB -1.281 40.791 42.059 0.022 0.000 0.890 62 L HN 0.725 nan 8.230 nan 0.000 0.435 63 I N -3.026 117.528 120.570 -0.027 0.000 2.126 63 I HA -0.322 3.848 4.170 -0.000 0.000 0.200 63 I C 2.349 178.352 176.117 -0.190 0.000 1.014 63 I CA 2.106 63.334 61.300 -0.120 0.000 1.339 63 I CB -1.473 36.484 38.000 -0.071 0.000 1.086 63 I HN 0.165 nan 8.210 nan 0.000 0.393 64 T N 0.039 114.378 114.554 -0.358 0.000 3.093 64 T HA 0.006 4.356 4.350 -0.000 0.000 0.270 64 T C 1.489 176.080 174.700 -0.182 0.000 1.170 64 T CA 1.504 63.313 62.100 -0.485 0.000 1.072 64 T CB -1.463 67.104 68.868 -0.502 0.000 0.863 64 T HN 1.097 nan 8.240 nan 0.000 0.562 65 G N 0.065 108.806 108.800 -0.098 0.000 2.228 65 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.270 65 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.270 65 G C -0.019 174.860 174.900 -0.036 0.000 0.976 65 G CA 0.888 45.964 45.100 -0.040 0.000 0.636 65 G HN 0.766 nan 8.290 nan 0.000 0.542 66 Q N -0.442 119.322 119.800 -0.059 0.000 2.572 66 Q HA 0.636 4.976 4.340 -0.000 0.000 0.284 66 Q C -0.794 175.180 176.000 -0.044 0.000 1.091 66 Q CA -1.002 54.775 55.803 -0.043 0.000 0.840 66 Q CB 1.007 29.719 28.738 -0.044 0.000 1.433 66 Q HN 0.140 nan 8.270 nan 0.000 0.471 67 K N 1.144 121.525 120.400 -0.032 0.000 2.270 67 K HA 0.563 4.883 4.320 -0.000 0.000 0.255 67 K C -2.640 173.944 176.600 -0.027 0.000 0.936 67 K CA -2.440 53.831 56.287 -0.026 0.000 0.809 67 K CB 0.950 33.441 32.500 -0.015 0.000 1.131 67 K HN 0.352 nan 8.250 nan 0.000 0.427 68 P HA 0.210 nan 4.420 nan 0.000 0.277 68 P C -0.788 176.503 177.300 -0.016 0.000 1.276 68 P CA -0.416 62.669 63.100 -0.024 0.000 0.788 68 P CB 0.533 32.219 31.700 -0.022 0.000 1.114 69 A N 0.012 122.823 122.820 -0.014 0.000 2.294 69 A HA 0.446 4.766 4.320 -0.000 0.000 0.330 69 A C -0.449 177.131 177.584 -0.007 0.000 1.133 69 A CA -0.566 51.465 52.037 -0.009 0.000 0.836 69 A CB 0.522 19.517 19.000 -0.009 0.000 1.190 69 A HN 0.304 nan 8.150 nan 0.000 0.492 70 V N 2.624 122.535 119.914 -0.005 0.000 2.071 70 V HA 0.126 4.246 4.120 -0.000 0.000 0.254 70 V C 0.821 176.914 176.094 -0.002 0.000 1.456 70 V CA 0.060 62.358 62.300 -0.003 0.000 1.383 70 V CB -0.820 31.002 31.823 -0.001 0.000 1.433 70 V HN 0.884 nan 8.190 nan 0.000 0.499 71 T N 4.595 119.147 114.554 -0.003 0.000 2.898 71 T HA 0.435 4.785 4.350 -0.000 0.000 0.301 71 T C 0.255 174.955 174.700 -0.000 0.000 1.049 71 T CA -0.063 62.036 62.100 -0.002 0.000 1.095 71 T CB 0.322 69.188 68.868 -0.003 0.000 0.976 71 T HN 0.674 nan 8.240 nan 0.000 0.539 72 R N 1.674 122.175 120.500 0.001 0.000 2.510 72 R HA 0.596 4.936 4.340 -0.000 0.000 0.294 72 R C -0.094 176.208 176.300 0.003 0.000 1.056 72 R CA -0.864 55.237 56.100 0.003 0.000 0.918 72 R CB 1.325 31.627 30.300 0.003 0.000 1.187 72 R HN 0.729 nan 8.270 nan 0.000 0.437 73 A N 2.821 125.644 122.820 0.005 0.000 2.630 73 A HA -0.061 4.259 4.320 -0.000 0.000 0.248 73 A C 0.067 177.655 177.584 0.006 0.000 1.149 73 A CA 0.698 52.739 52.037 0.006 0.000 0.859 73 A CB 0.224 19.230 19.000 0.010 0.000 1.073 73 A HN 0.700 nan 8.150 nan 0.000 0.525 74 K N 0.004 120.408 120.400 0.007 0.000 2.989 74 K HA 0.383 4.703 4.320 -0.000 0.000 0.260 74 K C -0.036 176.569 176.600 0.008 0.000 0.982 74 K CA -0.478 55.813 56.287 0.006 0.000 1.553 74 K CB -0.339 32.164 32.500 0.004 0.000 3.152 74 K HN 0.606 nan 8.250 nan 0.000 0.970 75 K N 1.534 121.939 120.400 0.008 0.000 2.611 75 K HA -0.025 4.295 4.320 -0.000 0.000 0.280 75 K C -0.307 176.301 176.600 0.013 0.000 0.964 75 K CA 0.508 56.800 56.287 0.009 0.000 1.029 75 K CB -0.011 32.494 32.500 0.009 0.000 0.862 75 K HN 0.323 nan 8.250 nan 0.000 0.501 76 S N 2.309 118.017 115.700 0.013 0.000 2.549 76 S HA 0.106 4.576 4.470 -0.000 0.000 0.283 76 S C 0.375 174.989 174.600 0.022 0.000 1.320 76 S CA -0.494 57.715 58.200 0.016 0.000 1.058 76 S CB 0.345 63.552 63.200 0.011 0.000 0.882 76 S HN 0.280 nan 8.310 nan 0.000 0.498 77 I N 3.403 123.991 120.570 0.030 0.000 2.268 77 I HA 0.179 4.349 4.170 -0.000 0.000 0.290 77 I C 1.194 177.330 176.117 0.033 0.000 1.125 77 I CA 0.082 61.410 61.300 0.046 0.000 1.236 77 I CB -0.207 37.837 38.000 0.073 0.000 1.469 77 I HN 0.598 nan 8.210 nan 0.000 0.512 78 S N 3.938 119.649 115.700 0.019 0.000 2.593 78 S HA 0.091 4.561 4.470 -0.000 0.000 0.217 78 S C 1.180 175.771 174.600 -0.016 0.000 0.966 78 S CA 0.551 58.749 58.200 -0.003 0.000 0.914 78 S CB -0.199 62.998 63.200 -0.006 0.000 0.776 78 S HN 0.656 nan 8.310 nan 0.000 0.523 79 N N -0.251 118.459 118.700 0.017 0.000 2.205 79 N HA 0.333 5.073 4.740 -0.000 0.000 0.201 79 N C -0.843 174.693 175.510 0.045 0.000 1.128 79 N CA 0.041 53.099 53.050 0.014 0.000 0.867 79 N CB 0.656 39.181 38.487 0.063 0.000 0.996 79 N HN 0.241 nan 8.380 nan 0.000 0.503 80 F N 0.657 120.605 119.950 -0.002 0.000 2.719 80 F HA 0.200 4.727 4.527 -0.000 0.000 0.423 80 F C -0.548 175.251 175.800 -0.002 0.000 1.246 80 F CA -0.328 57.670 58.000 -0.002 0.000 1.085 80 F CB -0.053 38.946 39.000 -0.002 0.000 2.356 80 F HN -0.336 nan 8.300 nan 0.000 0.469 81 K N -0.405 120.058 120.400 0.103 0.000 7.478 81 K HA -0.055 4.265 4.320 -0.000 0.000 1.018 81 K C -0.465 176.171 176.600 0.060 0.000 1.997 81 K CA -0.171 56.168 56.287 0.086 0.000 1.165 81 K CB -0.623 31.964 32.500 0.145 0.000 2.198 81 K HN 0.278 nan 8.250 nan 0.000 0.323 82 L N 2.408 123.659 121.223 0.047 0.000 3.184 82 L HA -0.282 4.058 4.340 -0.000 0.000 0.341 82 L C 1.403 178.290 176.870 0.028 0.000 1.112 82 L CA 1.350 56.209 54.840 0.031 0.000 0.842 82 L CB -0.095 41.981 42.059 0.029 0.000 1.260 82 L HN 0.391 nan 8.230 nan 0.000 0.573 83 R N 3.004 123.515 120.500 0.019 0.000 2.751 83 R HA 0.441 4.781 4.340 -0.000 0.000 0.217 83 R C 0.784 177.091 176.300 0.012 0.000 1.436 83 R CA -0.897 55.213 56.100 0.016 0.000 1.006 83 R CB 0.081 30.388 30.300 0.011 0.000 2.065 83 R HN 0.340 nan 8.270 nan 0.000 0.525 84 K N -0.634 119.772 120.400 0.010 0.000 3.290 84 K HA -0.296 4.024 4.320 -0.000 0.000 0.309 84 K C 0.626 177.230 176.600 0.007 0.000 1.207 84 K CA 1.381 57.673 56.287 0.007 0.000 0.939 84 K CB -1.468 31.035 32.500 0.006 0.000 1.230 84 K HN 0.975 nan 8.250 nan 0.000 0.428 85 G N -0.799 108.007 108.800 0.009 0.000 2.542 85 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.235 85 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.235 85 G C 0.609 175.514 174.900 0.008 0.000 1.286 85 G CA 0.741 45.847 45.100 0.009 0.000 0.904 85 G HN 0.890 nan 8.290 nan 0.000 0.577 86 M N -2.081 117.523 119.600 0.006 0.000 2.983 86 M HA -0.178 4.302 4.480 -0.000 0.000 0.203 86 M C -1.505 174.799 176.300 0.006 0.000 0.601 86 M CA 2.931 58.234 55.300 0.006 0.000 0.778 86 M CB -1.943 30.661 32.600 0.006 0.000 2.782 86 M HN 0.775 nan 8.290 nan 0.000 0.290 87 P HA 0.415 nan 4.420 nan 0.000 0.300 87 P C -0.085 177.219 177.300 0.007 0.000 0.868 87 P CA 0.226 63.331 63.100 0.008 0.000 1.471 87 P CB 1.222 32.929 31.700 0.012 0.000 0.885 88 I N -0.073 120.503 120.570 0.008 0.000 2.509 88 I HA 0.670 4.840 4.170 -0.000 0.000 0.293 88 I C 0.080 176.199 176.117 0.003 0.000 1.020 88 I CA -0.708 60.596 61.300 0.006 0.000 1.088 88 I CB 0.914 38.918 38.000 0.007 0.000 1.267 88 I HN 0.307 nan 8.210 nan 0.000 0.430 89 G N 5.518 114.317 108.800 -0.000 0.000 1.834 89 G HA2 0.347 4.307 3.960 -0.000 0.000 0.247 89 G HA3 0.347 4.307 3.960 -0.000 0.000 0.247 89 G C -2.187 172.711 174.900 -0.004 0.000 1.691 89 G CA -0.587 44.511 45.100 -0.003 0.000 0.922 89 G HN 0.316 nan 8.290 nan 0.000 0.682 90 L N 3.025 124.245 121.223 -0.006 0.000 2.319 90 L HA 0.792 5.132 4.340 -0.000 0.000 0.281 90 L C 0.173 177.037 176.870 -0.011 0.000 1.005 90 L CA -0.931 53.905 54.840 -0.007 0.000 0.828 90 L CB 1.355 43.410 42.059 -0.006 0.000 1.227 90 L HN 0.624 nan 8.230 nan 0.000 0.415 91 R N 4.084 124.577 120.500 -0.013 0.000 2.637 91 R HA 0.736 5.076 4.340 -0.000 0.000 0.291 91 R C -2.036 174.250 176.300 -0.024 0.000 0.963 91 R CA -0.569 55.520 56.100 -0.017 0.000 0.901 91 R CB 2.009 32.301 30.300 -0.013 0.000 1.160 91 R HN 0.379 nan 8.270 nan 0.000 0.457 92 V N 4.507 124.400 119.914 -0.035 0.000 2.498 92 V HA 0.280 4.399 4.120 -0.000 0.000 0.283 92 V C -0.640 175.421 176.094 -0.054 0.000 1.015 92 V CA -0.355 61.917 62.300 -0.047 0.000 0.867 92 V CB 1.958 33.742 31.823 -0.065 0.000 1.025 92 V HN 0.944 nan 8.190 nan 0.000 0.441 93 T N 7.693 122.224 114.554 -0.039 0.000 2.856 93 T HA 0.563 4.913 4.350 -0.000 0.000 0.306 93 T C -0.300 174.377 174.700 -0.038 0.000 1.062 93 T CA 0.218 62.298 62.100 -0.033 0.000 1.083 93 T CB 0.583 69.439 68.868 -0.019 0.000 0.984 93 T HN 0.551 nan 8.240 nan 0.000 0.542 94 L N 1.807 123.012 121.223 -0.031 0.000 2.466 94 L HA 0.689 5.029 4.340 -0.000 0.000 0.258 94 L C -0.296 176.567 176.870 -0.011 0.000 0.973 94 L CA -1.021 53.804 54.840 -0.024 0.000 0.826 94 L CB 2.253 44.288 42.059 -0.040 0.000 1.372 94 L HN 0.534 nan 8.230 nan 0.000 0.409 95 R N 1.156 121.664 120.500 0.015 0.000 2.629 95 R HA 0.427 4.767 4.340 -0.000 0.000 0.266 95 R C -1.307 175.057 176.300 0.108 0.000 1.051 95 R CA -1.255 54.865 56.100 0.034 0.000 0.895 95 R CB 2.291 32.616 30.300 0.042 0.000 1.246 95 R HN 0.742 nan 8.270 nan 0.000 0.459 96 R N 1.640 122.251 120.500 0.185 0.000 3.588 96 R HA -0.354 3.986 4.340 -0.000 0.000 0.118 96 R C -0.918 175.617 176.300 0.391 0.000 0.730 96 R CA 1.634 58.004 56.100 0.449 0.000 0.747 96 R CB -0.694 29.828 30.300 0.370 0.000 1.144 96 R HN 0.954 nan 8.270 nan 0.000 0.246 97 D N 0.997 121.739 120.400 0.570 0.000 4.428 97 D HA -0.291 4.349 4.640 -0.000 0.000 0.207 97 D C 1.080 177.528 176.300 0.247 0.000 0.964 97 D CA 2.319 56.488 54.000 0.283 0.000 2.109 97 D CB -0.804 40.081 40.800 0.142 0.000 1.140 97 D HN 0.750 nan 8.370 nan 0.000 0.408 98 R N 0.344 120.945 120.500 0.169 0.000 2.159 98 R HA -0.067 4.273 4.340 -0.000 0.000 0.237 98 R C 2.236 178.617 176.300 0.135 0.000 1.131 98 R CA 1.711 57.882 56.100 0.119 0.000 0.982 98 R CB -0.724 29.617 30.300 0.068 0.000 0.868 98 R HN 0.603 nan 8.270 nan 0.000 0.453 99 M N -1.238 118.452 119.600 0.150 0.000 2.276 99 M HA -0.050 4.430 4.480 -0.000 0.000 0.262 99 M C 1.413 177.780 176.300 0.112 0.000 1.098 99 M CA 1.280 56.625 55.300 0.075 0.000 1.167 99 M CB -0.170 32.402 32.600 -0.046 0.000 1.337 99 M HN -0.027 nan 8.290 nan 0.000 0.446 100 W N 1.353 122.686 121.300 0.054 0.000 2.316 100 W HA -0.069 4.591 4.660 -0.000 0.000 0.324 100 W C 2.125 178.663 176.519 0.032 0.000 1.196 100 W CA 1.617 58.978 57.345 0.028 0.000 1.232 100 W CB -1.012 28.454 29.460 0.011 0.000 1.191 100 W HN 0.138 nan 8.180 nan 0.000 0.453 101 I N -0.580 120.174 120.570 0.308 0.000 2.237 101 I HA -0.454 3.716 4.170 -0.000 0.000 0.245 101 I C 2.260 178.437 176.117 0.100 0.000 1.013 101 I CA 2.212 63.608 61.300 0.159 0.000 1.298 101 I CB -0.973 37.106 38.000 0.131 0.000 0.995 101 I HN 0.040 nan 8.210 nan 0.000 0.422 102 F N 1.026 120.984 119.950 0.013 0.000 2.037 102 F HA -0.165 4.362 4.527 -0.000 0.000 0.291 102 F C 2.386 178.153 175.800 -0.055 0.000 1.137 102 F CA 1.480 59.444 58.000 -0.062 0.000 1.178 102 F CB -0.417 38.530 39.000 -0.088 0.000 0.995 102 F HN -0.186 nan 8.300 nan 0.000 0.472 103 L N 0.448 121.594 121.223 -0.129 0.000 2.211 103 L HA -0.316 4.024 4.340 -0.000 0.000 0.216 103 L C 2.248 178.966 176.870 -0.253 0.000 1.092 103 L CA 1.585 56.302 54.840 -0.205 0.000 0.767 103 L CB -0.436 41.621 42.059 -0.003 0.000 0.894 103 L HN 0.324 nan 8.230 nan 0.000 0.437 104 E N 0.900 121.008 120.200 -0.152 0.000 2.007 104 E HA -0.285 4.065 4.350 -0.000 0.000 0.203 104 E C 1.825 178.301 176.600 -0.207 0.000 1.020 104 E CA 2.190 58.529 56.400 -0.103 0.000 0.845 104 E CB -0.176 29.503 29.700 -0.036 0.000 0.779 104 E HN 0.538 nan 8.360 nan 0.000 0.466 105 K N 0.292 120.521 120.400 -0.285 0.000 2.616 105 K HA -0.056 4.264 4.320 -0.000 0.000 0.192 105 K C 1.624 177.998 176.600 -0.377 0.000 1.031 105 K CA 0.648 56.761 56.287 -0.290 0.000 1.004 105 K CB 0.010 32.356 32.500 -0.256 0.000 0.810 105 K HN 0.141 nan 8.250 nan 0.000 0.497 106 L N 0.367 121.297 121.223 -0.487 0.000 2.298 106 L HA 0.154 4.494 4.340 -0.000 0.000 0.209 106 L C 1.414 178.084 176.870 -0.332 0.000 1.084 106 L CA 1.004 55.590 54.840 -0.422 0.000 0.816 106 L CB 0.075 41.836 42.059 -0.496 0.000 0.967 106 L HN 0.197 nan 8.230 nan 0.000 0.460 107 L N -0.377 120.646 121.223 -0.334 0.000 2.612 107 L HA 0.149 4.489 4.340 -0.000 0.000 0.230 107 L C 0.914 177.629 176.870 -0.260 0.000 1.140 107 L CA -0.007 54.626 54.840 -0.346 0.000 0.896 107 L CB -0.685 41.193 42.059 -0.301 0.000 1.065 107 L HN 0.335 nan 8.230 nan 0.000 0.447 108 N N -0.607 117.959 118.700 -0.223 0.000 2.784 108 N HA 0.028 4.768 4.740 -0.000 0.000 0.227 108 N C 1.613 177.021 175.510 -0.169 0.000 1.109 108 N CA 0.249 53.194 53.050 -0.174 0.000 1.184 108 N CB -0.118 38.289 38.487 -0.133 0.000 1.554 108 N HN -0.192 nan 8.380 nan 0.000 0.589 109 V N 1.101 120.937 119.914 -0.131 0.000 2.358 109 V HA 0.019 4.139 4.120 -0.000 0.000 0.246 109 V C 1.516 177.555 176.094 -0.092 0.000 1.047 109 V CA 1.630 63.875 62.300 -0.093 0.000 1.035 109 V CB -1.009 30.788 31.823 -0.043 0.000 0.658 109 V HN 0.430 nan 8.190 nan 0.000 0.452 110 A N -0.624 122.157 122.820 -0.066 0.000 2.305 110 A HA 0.291 4.611 4.320 -0.000 0.000 0.236 110 A C 1.493 178.965 177.584 -0.187 0.000 1.392 110 A CA 0.571 52.574 52.037 -0.057 0.000 1.205 110 A CB -0.631 18.423 19.000 0.090 0.000 0.881 110 A HN 0.520 nan 8.150 nan 0.000 0.558 111 L N -0.200 120.862 121.223 -0.268 0.000 2.737 111 L HA 0.146 4.486 4.340 -0.000 0.000 0.182 111 L C -0.356 176.232 176.870 -0.470 0.000 1.361 111 L CA -0.030 54.513 54.840 -0.496 0.000 0.955 111 L CB -0.989 40.725 42.059 -0.575 0.000 1.267 111 L HN 0.123 nan 8.230 nan 0.000 0.572 112 P HA -0.165 nan 4.420 nan 0.000 0.218 112 P C 0.977 178.234 177.300 -0.071 0.000 1.149 112 P CA 1.215 64.223 63.100 -0.153 0.000 0.817 112 P CB -0.092 31.547 31.700 -0.103 0.000 0.785 113 R N 0.022 120.464 120.500 -0.097 0.000 2.377 113 R HA 0.052 4.392 4.340 -0.000 0.000 0.207 113 R C 1.534 177.798 176.300 -0.061 0.000 1.075 113 R CA 0.100 56.157 56.100 -0.073 0.000 1.035 113 R CB -1.387 28.867 30.300 -0.077 0.000 0.857 113 R HN 0.372 nan 8.270 nan 0.000 0.475 114 I N 1.044 121.588 120.570 -0.044 0.000 3.585 114 I HA -0.043 4.127 4.170 -0.000 0.000 0.325 114 I C 0.211 176.344 176.117 0.027 0.000 1.370 114 I CA 0.196 61.488 61.300 -0.014 0.000 1.298 114 I CB -0.378 37.634 38.000 0.019 0.000 1.387 114 I HN 0.222 nan 8.210 nan 0.000 0.466 115 R N 0.632 121.135 120.500 0.004 0.000 1.829 115 R HA -0.289 4.051 4.340 -0.000 0.000 0.060 115 R C 1.127 177.446 176.300 0.033 0.000 0.945 115 R CA 2.193 58.299 56.100 0.010 0.000 1.868 115 R CB -1.358 28.947 30.300 0.008 0.000 0.344 115 R HN 0.563 nan 8.270 nan 0.000 0.716 116 D N -0.429 120.006 120.400 0.058 0.000 2.482 116 D HA 0.061 4.701 4.640 -0.000 0.000 0.251 116 D C 0.520 176.912 176.300 0.153 0.000 1.073 116 D CA 0.606 54.648 54.000 0.070 0.000 0.892 116 D CB 0.509 41.326 40.800 0.028 0.000 1.202 116 D HN 0.122 nan 8.370 nan 0.000 0.496 117 F N 1.018 120.953 119.950 -0.025 0.000 1.985 117 F HA -0.399 4.128 4.527 -0.000 0.000 0.271 117 F C 0.860 176.653 175.800 -0.012 0.000 0.130 117 F CA 2.207 60.192 58.000 -0.024 0.000 0.785 117 F CB -0.363 38.615 39.000 -0.037 0.000 3.515 117 F HN 0.151 nan 8.300 nan 0.000 0.374 118 R N -1.256 118.413 120.500 -1.385 0.000 1.979 118 R HA 0.325 4.665 4.340 -0.000 0.000 0.028 118 R C -0.255 175.312 176.300 -1.221 0.000 0.822 118 R CA 0.072 55.669 56.100 -0.837 0.000 3.465 118 R CB -0.442 29.612 30.300 -0.410 0.000 0.778 118 R HN 1.522 nan 8.270 nan 0.000 0.573 119 G N 1.100 109.099 108.800 -1.335 0.000 2.717 119 G HA2 0.448 4.408 3.960 -0.000 0.000 0.300 119 G HA3 0.448 4.408 3.960 -0.000 0.000 0.300 119 G C -1.342 173.430 174.900 -0.213 0.000 1.424 119 G CA -0.855 43.889 45.100 -0.592 0.000 1.033 119 G HN -0.023 nan 8.290 nan 0.000 0.577 120 L N 1.978 123.279 121.223 0.131 0.000 2.453 120 L HA 0.152 4.492 4.340 -0.000 0.000 0.272 120 L C 1.176 178.279 176.870 0.389 0.000 1.182 120 L CA -0.870 54.141 54.840 0.284 0.000 0.858 120 L CB 0.560 42.817 42.059 0.330 0.000 1.120 120 L HN 0.665 nan 8.230 nan 0.000 0.474 121 N N 6.108 124.967 118.700 0.266 0.000 1.857 121 N HA -0.139 4.601 4.740 -0.000 0.000 0.282 121 N C -1.322 174.347 175.510 0.265 0.000 1.312 121 N CA -0.416 52.733 53.050 0.164 0.000 0.994 121 N CB 0.347 38.827 38.487 -0.012 0.000 1.369 121 N HN 0.396 nan 8.380 nan 0.000 0.479 122 P HA -0.166 nan 4.420 nan 0.000 0.222 122 P C -0.751 176.585 177.300 0.060 0.000 1.142 122 P CA 1.281 64.512 63.100 0.218 0.000 0.788 122 P CB -0.081 31.711 31.700 0.152 0.000 0.767 123 N N -2.026 116.705 118.700 0.052 0.000 2.711 123 N HA 0.172 4.912 4.740 -0.000 0.000 0.263 123 N C 0.251 175.725 175.510 -0.060 0.000 1.667 123 N CA -0.501 52.578 53.050 0.048 0.000 0.785 123 N CB 0.336 38.837 38.487 0.024 0.000 1.231 123 N HN -0.298 nan 8.380 nan 0.000 0.503 124 S N -0.320 115.196 115.700 -0.306 0.000 2.503 124 S HA 0.197 4.667 4.470 -0.000 0.000 0.217 124 S C 0.428 174.696 174.600 -0.554 0.000 0.999 124 S CA 0.095 57.925 58.200 -0.617 0.000 0.914 124 S CB -0.160 62.272 63.200 -1.279 0.000 0.782 124 S HN 0.400 nan 8.310 nan 0.000 0.520 125 F N 1.561 121.376 119.950 -0.224 0.000 2.179 125 F HA 0.258 4.784 4.527 -0.000 0.000 0.292 125 F C 1.457 177.203 175.800 -0.091 0.000 1.089 125 F CA 0.261 58.189 58.000 -0.121 0.000 1.295 125 F CB -0.715 38.249 39.000 -0.059 0.000 1.041 125 F HN 0.061 nan 8.300 nan 0.000 0.487 126 D N 0.323 120.833 120.400 0.184 0.000 3.027 126 D HA -0.197 4.443 4.640 -0.000 0.000 0.224 126 D C 1.141 177.467 176.300 0.044 0.000 1.193 126 D CA 1.422 55.464 54.000 0.069 0.000 0.858 126 D CB -1.121 39.688 40.800 0.016 0.000 1.104 126 D HN 0.655 nan 8.370 nan 0.000 0.406 127 G N -1.072 107.768 108.800 0.067 0.000 1.927 127 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.076 127 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.076 127 G C -0.776 174.147 174.900 0.040 0.000 0.850 127 G CA -0.599 44.519 45.100 0.030 0.000 1.089 127 G HN 0.098 nan 8.290 nan 0.000 0.317 128 R N 2.652 123.172 120.500 0.035 0.000 2.507 128 R HA 0.295 4.635 4.340 -0.000 0.000 0.341 128 R C 1.269 177.614 176.300 0.076 0.000 0.960 128 R CA 0.519 56.639 56.100 0.034 0.000 1.032 128 R CB -0.469 29.843 30.300 0.020 0.000 0.933 128 R HN 0.780 nan 8.270 nan 0.000 0.418 129 G N 3.242 112.085 108.800 0.072 0.000 3.255 129 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.249 129 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.249 129 G C -0.189 174.829 174.900 0.198 0.000 1.269 129 G CA -0.279 44.895 45.100 0.123 0.000 0.904 129 G HN 0.845 nan 8.290 nan 0.000 0.627 130 N N -1.828 117.057 118.700 0.309 0.000 4.004 130 N HA -0.185 4.555 4.740 -0.000 0.000 0.308 130 N C -0.104 175.554 175.510 0.246 0.000 2.168 130 N CA 0.653 53.886 53.050 0.304 0.000 2.861 130 N CB -0.639 37.932 38.487 0.141 0.000 0.389 130 N HN 0.612 nan 8.380 nan 0.000 0.708 131 Y N 1.591 121.886 120.300 -0.009 0.000 2.131 131 Y HA -0.094 4.456 4.550 -0.000 0.000 0.372 131 Y C 1.720 177.498 175.900 -0.205 0.000 1.225 131 Y CA 1.300 59.135 58.100 -0.443 0.000 1.622 131 Y CB 0.270 38.586 38.460 -0.240 0.000 1.359 131 Y HN 0.726 nan 8.280 nan 0.000 0.765 132 N N 0.879 119.490 118.700 -0.149 0.000 2.971 132 N HA 0.037 4.777 4.740 -0.000 0.000 0.193 132 N C -1.896 173.602 175.510 -0.019 0.000 1.259 132 N CA -0.097 52.916 53.050 -0.061 0.000 1.656 132 N CB -0.517 37.882 38.487 -0.147 0.000 1.566 132 N HN 0.413 nan 8.380 nan 0.000 0.631 133 L N -0.848 120.523 121.223 0.247 0.000 2.567 133 L HA 1.066 5.406 4.340 -0.000 0.000 0.238 133 L C 0.856 177.809 176.870 0.137 0.000 1.168 133 L CA -0.406 54.575 54.840 0.234 0.000 0.817 133 L CB 0.203 42.536 42.059 0.456 0.000 1.409 133 L HN 0.092 nan 8.230 nan 0.000 0.502 134 G N -1.104 107.758 108.800 0.103 0.000 2.349 134 G HA2 0.557 4.517 3.960 -0.000 0.000 0.294 134 G HA3 0.557 4.517 3.960 -0.000 0.000 0.294 134 G C -2.162 172.760 174.900 0.037 0.000 1.380 134 G CA -0.607 44.530 45.100 0.063 0.000 0.811 134 G HN 0.702 nan 8.290 nan 0.000 0.519 135 L N -1.116 120.112 121.223 0.009 0.000 2.277 135 L HA 0.723 5.063 4.340 -0.000 0.000 0.254 135 L C 1.360 178.213 176.870 -0.028 0.000 1.044 135 L CA -0.779 54.050 54.840 -0.018 0.000 0.842 135 L CB 2.305 44.328 42.059 -0.061 0.000 1.422 135 L HN 0.659 nan 8.230 nan 0.000 0.422 136 R N -0.882 119.597 120.500 -0.035 0.000 2.316 136 R HA 0.251 4.591 4.340 -0.000 0.000 0.201 136 R C 0.042 176.315 176.300 -0.046 0.000 0.888 136 R CA 0.040 56.120 56.100 -0.034 0.000 1.041 136 R CB 0.819 31.103 30.300 -0.026 0.000 1.115 136 R HN 0.609 nan 8.270 nan 0.000 0.559 137 E N -0.328 119.833 120.200 -0.066 0.000 3.262 137 E HA 0.052 4.402 4.350 -0.000 0.000 0.257 137 E C 0.495 177.012 176.600 -0.139 0.000 1.195 137 E CA -0.007 56.343 56.400 -0.084 0.000 1.160 137 E CB 0.869 30.518 29.700 -0.085 0.000 1.416 137 E HN 0.085 nan 8.360 nan 0.000 0.630 138 Q N -1.344 118.354 119.800 -0.170 0.000 1.903 138 Q HA -0.007 4.333 4.340 -0.000 0.000 0.149 138 Q C 1.623 177.469 176.000 -0.257 0.000 0.581 138 Q CA 0.128 55.774 55.803 -0.262 0.000 0.869 138 Q CB -0.458 28.209 28.738 -0.117 0.000 1.030 138 Q HN 0.376 nan 8.270 nan 0.000 0.269 139 L N 2.151 123.333 121.223 -0.069 0.000 2.574 139 L HA -0.079 4.261 4.340 -0.000 0.000 0.230 139 L C 2.104 178.983 176.870 0.014 0.000 1.160 139 L CA 1.528 56.386 54.840 0.030 0.000 0.807 139 L CB -1.690 40.427 42.059 0.097 0.000 0.931 139 L HN 0.560 nan 8.230 nan 0.000 0.450 140 I N -3.677 116.833 120.570 -0.100 0.000 2.315 140 I HA -0.148 4.022 4.170 -0.000 0.000 0.251 140 I C 1.264 177.396 176.117 0.024 0.000 1.125 140 I CA 0.531 61.779 61.300 -0.087 0.000 1.392 140 I CB -1.359 36.540 38.000 -0.168 0.000 1.065 140 I HN -0.033 nan 8.210 nan 0.000 0.424 141 F N 2.906 122.867 119.950 0.018 0.000 2.657 141 F HA 0.097 4.624 4.527 -0.000 0.000 0.347 141 F C -0.727 175.082 175.800 0.014 0.000 1.180 141 F CA -1.867 56.147 58.000 0.024 0.000 1.383 141 F CB -0.900 38.148 39.000 0.080 0.000 1.077 141 F HN 0.037 nan 8.300 nan 0.000 0.622 142 P HA -0.071 nan 4.420 nan 0.000 0.229 142 P C 0.096 177.454 177.300 0.098 0.000 1.160 142 P CA 1.305 64.462 63.100 0.094 0.000 0.777 142 P CB 0.378 32.095 31.700 0.030 0.000 0.814 143 E N 0.372 120.652 120.200 0.133 0.000 3.310 143 E HA 0.201 4.551 4.350 -0.000 0.000 0.423 143 E C 0.708 177.401 176.600 0.155 0.000 0.353 143 E CA -1.252 55.214 56.400 0.109 0.000 2.521 143 E CB -0.514 29.227 29.700 0.068 0.000 2.229 143 E HN -0.140 nan 8.360 nan 0.000 0.443 144 I N 2.816 123.484 120.570 0.163 0.000 2.753 144 I HA -0.220 3.950 4.170 -0.000 0.000 0.126 144 I C -0.676 175.522 176.117 0.135 0.000 0.885 144 I CA 0.146 61.542 61.300 0.160 0.000 2.786 144 I CB -0.784 37.360 38.000 0.239 0.000 0.574 144 I HN 0.315 nan 8.210 nan 0.000 0.352 145 T N 7.877 122.488 114.554 0.096 0.000 2.923 145 T HA -0.117 4.233 4.350 -0.000 0.000 0.304 145 T C 0.604 175.366 174.700 0.102 0.000 1.044 145 T CA 0.728 62.882 62.100 0.090 0.000 1.141 145 T CB 0.507 69.396 68.868 0.035 0.000 1.023 145 T HN 0.683 nan 8.240 nan 0.000 0.533 146 Y N 3.831 124.146 120.300 0.025 0.000 2.090 146 Y HA -0.091 4.459 4.550 -0.000 0.000 0.274 146 Y C 1.636 177.542 175.900 0.011 0.000 1.110 146 Y CA 1.571 59.679 58.100 0.015 0.000 1.092 146 Y CB -0.906 37.560 38.460 0.010 0.000 0.992 146 Y HN 0.699 nan 8.280 nan 0.000 0.479 147 D N 0.444 120.156 120.400 -1.147 0.000 2.813 147 D HA -0.036 4.604 4.640 -0.000 0.000 0.248 147 D C 0.362 176.446 176.300 -0.360 0.000 1.254 147 D CA 0.633 54.069 54.000 -0.940 0.000 0.921 147 D CB -0.739 39.489 40.800 -0.953 0.000 1.118 147 D HN 0.537 nan 8.370 nan 0.000 0.450 148 M N 1.041 120.517 119.600 -0.206 0.000 5.002 148 M HA 0.086 4.566 4.480 -0.000 0.000 0.592 148 M C -1.619 174.658 176.300 -0.040 0.000 2.251 148 M CA -0.445 54.798 55.300 -0.096 0.000 0.437 148 M CB 1.309 33.871 32.600 -0.063 0.000 1.452 148 M HN 0.066 nan 8.290 nan 0.000 0.641 149 V N -1.168 118.725 119.914 -0.035 0.000 2.419 149 V HA 0.430 4.550 4.120 -0.000 0.000 0.287 149 V C 0.816 176.907 176.094 -0.005 0.000 1.017 149 V CA -0.607 61.691 62.300 -0.003 0.000 0.844 149 V CB 0.954 32.790 31.823 0.021 0.000 1.011 149 V HN 0.538 nan 8.190 nan 0.000 0.429 150 D N 4.633 125.030 120.400 -0.004 0.000 2.191 150 D HA -0.175 4.465 4.640 -0.000 0.000 0.190 150 D C 0.792 177.093 176.300 0.001 0.000 1.007 150 D CA 2.394 56.392 54.000 -0.004 0.000 0.865 150 D CB 0.247 41.047 40.800 -0.001 0.000 0.929 150 D HN 1.079 nan 8.370 nan 0.000 0.447 151 A N -0.454 122.368 122.820 0.004 0.000 4.208 151 A HA 0.694 5.014 4.320 -0.000 0.000 0.243 151 A C -1.265 176.323 177.584 0.007 0.000 0.946 151 A CA -0.350 51.690 52.037 0.006 0.000 0.652 151 A CB 0.870 19.872 19.000 0.003 0.000 1.617 151 A HN 0.449 nan 8.150 nan 0.000 0.824 152 L N -1.552 119.673 121.223 0.002 0.000 2.639 152 L HA 0.792 5.132 4.340 -0.000 0.000 0.264 152 L C -1.100 175.762 176.870 -0.013 0.000 0.948 152 L CA -0.923 53.915 54.840 -0.004 0.000 0.912 152 L CB 1.710 43.769 42.059 -0.000 0.000 1.294 152 L HN 0.886 nan 8.230 nan 0.000 0.412 153 R N 2.141 122.629 120.500 -0.019 0.000 2.837 153 R HA 0.804 5.144 4.340 -0.000 0.000 0.271 153 R C -0.173 176.104 176.300 -0.037 0.000 0.993 153 R CA -0.242 55.844 56.100 -0.024 0.000 0.931 153 R CB 1.552 31.843 30.300 -0.016 0.000 1.206 153 R HN 0.709 nan 8.270 nan 0.000 0.474 154 G N 0.649 109.427 108.800 -0.037 0.000 2.735 154 G HA2 0.475 4.435 3.960 -0.000 0.000 0.192 154 G HA3 0.475 4.435 3.960 -0.000 0.000 0.192 154 G C 0.085 174.966 174.900 -0.032 0.000 1.547 154 G CA -0.409 44.664 45.100 -0.046 0.000 1.080 154 G HN 0.654 nan 8.290 nan 0.000 0.569 155 M N -0.685 118.906 119.600 -0.015 0.000 2.656 155 M HA 0.232 4.712 4.480 -0.000 0.000 0.139 155 M C -1.904 174.412 176.300 0.027 0.000 0.936 155 M CA -0.764 54.542 55.300 0.010 0.000 0.759 155 M CB 0.906 33.527 32.600 0.034 0.000 3.116 155 M HN 0.140 nan 8.290 nan 0.000 0.340 156 D N 4.180 124.590 120.400 0.017 0.000 2.662 156 D HA 0.137 4.777 4.640 -0.000 0.000 0.237 156 D C -0.365 175.958 176.300 0.039 0.000 1.154 156 D CA 1.058 55.073 54.000 0.024 0.000 0.861 156 D CB 1.057 41.863 40.800 0.010 0.000 1.146 156 D HN 0.631 nan 8.370 nan 0.000 0.518 157 I N 1.823 122.433 120.570 0.066 0.000 2.390 157 I HA 0.266 4.436 4.170 -0.000 0.000 0.283 157 I C 0.248 176.420 176.117 0.093 0.000 1.016 157 I CA -0.744 60.606 61.300 0.084 0.000 1.151 157 I CB 1.627 39.706 38.000 0.132 0.000 1.293 157 I HN 0.250 nan 8.210 nan 0.000 0.458 158 A N 6.707 129.565 122.820 0.064 0.000 3.016 158 A HA 0.353 4.673 4.320 -0.000 0.000 0.303 158 A C -0.056 177.570 177.584 0.070 0.000 1.507 158 A CA -0.332 51.742 52.037 0.062 0.000 1.196 158 A CB 0.095 19.114 19.000 0.032 0.000 1.169 158 A HN 0.549 nan 8.150 nan 0.000 0.544 159 V N 3.506 123.486 119.914 0.111 0.000 2.529 159 V HA 0.367 4.487 4.120 -0.000 0.000 0.292 159 V C -0.195 175.950 176.094 0.085 0.000 1.028 159 V CA 0.497 62.855 62.300 0.096 0.000 1.074 159 V CB 0.844 32.751 31.823 0.140 0.000 0.958 159 V HN 0.479 nan 8.190 nan 0.000 0.481 160 V N 6.245 126.179 119.914 0.033 0.000 2.823 160 V HA 0.849 4.969 4.120 -0.000 0.000 0.312 160 V C 0.146 176.234 176.094 -0.010 0.000 1.072 160 V CA 0.226 62.544 62.300 0.029 0.000 0.937 160 V CB 2.355 34.187 31.823 0.016 0.000 1.013 160 V HN 1.152 nan 8.190 nan 0.000 0.430 161 T N -1.199 113.360 114.554 0.008 0.000 2.671 161 T HA 0.244 4.594 4.350 -0.000 0.000 0.300 161 T C 0.384 175.084 174.700 0.001 0.000 1.238 161 T CA 0.117 62.208 62.100 -0.015 0.000 1.020 161 T CB 1.543 70.402 68.868 -0.016 0.000 1.503 161 T HN 0.497 nan 8.240 nan 0.000 0.497 162 T N 1.252 115.805 114.554 -0.001 0.000 3.496 162 T HA 0.359 4.709 4.350 -0.000 0.000 0.253 162 T C 1.079 175.781 174.700 0.004 0.000 1.134 162 T CA 0.258 62.352 62.100 -0.009 0.000 0.993 162 T CB -1.142 67.718 68.868 -0.013 0.000 1.018 162 T HN 1.019 nan 8.240 nan 0.000 0.571 163 A N 1.752 124.584 122.820 0.021 0.000 2.701 163 A HA 0.067 4.387 4.320 -0.000 0.000 0.290 163 A C 1.146 178.729 177.584 -0.001 0.000 1.534 163 A CA -0.051 51.998 52.037 0.020 0.000 1.137 163 A CB -0.415 18.628 19.000 0.073 0.000 1.032 163 A HN 0.567 nan 8.150 nan 0.000 0.580 164 E N 0.780 120.965 120.200 -0.025 0.000 2.318 164 E HA 0.030 4.380 4.350 -0.000 0.000 0.193 164 E C 0.526 177.093 176.600 -0.055 0.000 0.998 164 E CA 1.119 57.497 56.400 -0.037 0.000 0.859 164 E CB 0.380 30.050 29.700 -0.049 0.000 0.812 164 E HN 0.765 nan 8.360 nan 0.000 0.492 165 T N -1.261 113.240 114.554 -0.088 0.000 2.991 165 T HA 0.117 4.467 4.350 -0.000 0.000 0.303 165 T C 0.186 174.772 174.700 -0.190 0.000 1.015 165 T CA -0.964 61.060 62.100 -0.126 0.000 1.007 165 T CB 1.761 70.535 68.868 -0.157 0.000 1.034 165 T HN -0.185 nan 8.240 nan 0.000 0.446 166 D N 3.221 123.503 120.400 -0.196 0.000 2.269 166 D HA -0.301 4.339 4.640 -0.000 0.000 0.191 166 D C 1.486 177.519 176.300 -0.444 0.000 1.007 166 D CA 2.192 55.979 54.000 -0.355 0.000 0.855 166 D CB -0.435 40.237 40.800 -0.213 0.000 0.979 166 D HN 0.797 nan 8.370 nan 0.000 0.452 167 E N 1.246 121.267 120.200 -0.298 0.000 2.271 167 E HA -0.246 4.104 4.350 -0.000 0.000 0.209 167 E C 1.970 178.454 176.600 -0.193 0.000 1.046 167 E CA 1.715 57.971 56.400 -0.239 0.000 0.840 167 E CB -0.403 29.168 29.700 -0.216 0.000 0.738 167 E HN 0.588 nan 8.360 nan 0.000 0.470 168 E N 0.194 120.240 120.200 -0.257 0.000 2.014 168 E HA 0.028 4.378 4.350 -0.000 0.000 0.190 168 E C 2.199 178.756 176.600 -0.072 0.000 0.980 168 E CA 0.683 57.050 56.400 -0.056 0.000 0.807 168 E CB -0.286 29.344 29.700 -0.116 0.000 0.770 168 E HN 0.292 nan 8.360 nan 0.000 0.451 169 A N 1.665 124.336 122.820 -0.249 0.000 2.148 169 A HA -0.257 4.063 4.320 -0.000 0.000 0.222 169 A C 2.045 179.309 177.584 -0.533 0.000 1.161 169 A CA 1.835 53.684 52.037 -0.314 0.000 0.662 169 A CB -0.454 18.321 19.000 -0.375 0.000 0.799 169 A HN 0.005 nan 8.150 nan 0.000 0.466 170 R N -0.365 119.760 120.500 -0.626 0.000 2.052 170 R HA 0.239 4.579 4.340 -0.000 0.000 0.224 170 R C 2.280 178.540 176.300 -0.066 0.000 1.149 170 R CA 1.728 57.590 56.100 -0.397 0.000 0.962 170 R CB -1.144 28.917 30.300 -0.398 0.000 0.856 170 R HN 0.280 nan 8.270 nan 0.000 0.433 171 A N 1.536 124.363 122.820 0.011 0.000 1.865 171 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 171 A C 2.306 179.932 177.584 0.069 0.000 1.191 171 A CA 1.721 53.813 52.037 0.092 0.000 0.623 171 A CB -1.089 18.032 19.000 0.201 0.000 0.826 171 A HN 0.435 nan 8.150 nan 0.000 0.444 172 L N -0.595 120.668 121.223 0.068 0.000 2.030 172 L HA -0.290 4.050 4.340 -0.000 0.000 0.222 172 L C 2.526 179.367 176.870 -0.048 0.000 1.082 172 L CA 2.206 57.067 54.840 0.035 0.000 0.785 172 L CB -0.273 41.801 42.059 0.025 0.000 0.895 172 L HN 0.508 nan 8.230 nan 0.000 0.439 173 L N -1.091 120.058 121.223 -0.123 0.000 2.049 173 L HA -0.172 4.168 4.340 -0.000 0.000 0.203 173 L C 2.513 179.396 176.870 0.022 0.000 1.074 173 L CA 1.370 55.975 54.840 -0.392 0.000 0.749 173 L CB -0.877 40.741 42.059 -0.736 0.000 0.907 173 L HN 0.342 nan 8.230 nan 0.000 0.439 174 E N 1.490 121.898 120.200 0.346 0.000 2.048 174 E HA -0.231 4.119 4.350 -0.000 0.000 0.202 174 E C 1.104 177.869 176.600 0.274 0.000 1.021 174 E CA 1.270 58.025 56.400 0.591 0.000 0.825 174 E CB -0.246 29.733 29.700 0.465 0.000 0.756 174 E HN 0.402 nan 8.360 nan 0.000 0.454 175 L N 1.800 123.121 121.223 0.163 0.000 2.388 175 L HA 0.121 4.461 4.340 -0.000 0.000 0.252 175 L C 0.849 177.781 176.870 0.104 0.000 1.357 175 L CA 0.154 55.058 54.840 0.107 0.000 1.214 175 L CB -0.156 41.938 42.059 0.058 0.000 1.392 175 L HN 0.408 nan 8.230 nan 0.000 0.432 176 L N 0.139 121.438 121.223 0.127 0.000 1.457 176 L HA 0.142 4.482 4.340 -0.000 0.000 0.147 176 L C 0.938 177.904 176.870 0.160 0.000 1.318 176 L CA 0.591 55.514 54.840 0.137 0.000 1.241 176 L CB 0.253 42.378 42.059 0.110 0.000 2.558 176 L HN 0.465 nan 8.230 nan 0.000 0.487 177 G N -0.147 108.771 108.800 0.197 0.000 2.665 177 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.220 177 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.220 177 G C -0.621 174.303 174.900 0.040 0.000 1.002 177 G CA -0.579 44.581 45.100 0.101 0.000 0.893 177 G HN -0.019 nan 8.290 nan 0.000 0.586 178 F N 2.197 121.978 119.950 -0.282 0.000 2.377 178 F HA 0.429 4.956 4.527 -0.000 0.000 0.360 178 F C -1.729 173.409 175.800 -1.102 0.000 1.147 178 F CA -2.768 54.916 58.000 -0.526 0.000 1.170 178 F CB 0.975 39.746 39.000 -0.381 0.000 1.339 178 F HN -0.118 nan 8.300 nan 0.000 0.552 179 P HA -0.028 nan 4.420 nan 0.000 0.266 179 P C -0.920 176.087 177.300 -0.488 0.000 1.186 179 P CA 0.665 63.592 63.100 -0.288 0.000 0.767 179 P CB 0.355 32.237 31.700 0.303 0.000 0.820 180 F N 0.495 120.558 119.950 0.187 0.000 2.557 180 F HA 0.407 4.934 4.527 -0.000 0.000 0.316 180 F C 1.510 177.343 175.800 0.054 0.000 1.141 180 F CA -0.805 57.279 58.000 0.141 0.000 0.922 180 F CB 1.938 41.037 39.000 0.165 0.000 1.194 180 F HN 0.183 nan 8.300 nan 0.000 0.443 181 R N 1.598 122.226 120.500 0.213 0.000 2.115 181 R HA -0.052 4.288 4.340 -0.000 0.000 0.230 181 R C 0.150 176.499 176.300 0.082 0.000 1.111 181 R CA 1.178 57.318 56.100 0.068 0.000 0.976 181 R CB 0.048 30.362 30.300 0.024 0.000 0.870 181 R HN 0.710 nan 8.270 nan 0.000 0.445 182 K N 0.000 120.472 120.400 0.120 0.000 2.780 182 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 182 K CA 0.000 56.333 56.287 0.076 0.000 0.838 182 K CB 0.000 32.547 32.500 0.079 0.000 1.064 182 K HN 0.000 nan 8.250 nan 0.000 0.543