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 2nq2_1_A DATA FIRST_RESID 6 DATA SEQUENCE YPKILFGLTL LLVITAVISL GIGRYSLSVP QIXXXXXXXX XXXXXDPVQQ DATA SEQUENCE QVIFQVRLPR ILTALCVGAG LALSGVVLQG IFRNPLVNPH IIGVTSGSAF DATA SEQUENCE GGTLAIFFGF SLYGLFTSTI LFGFGTLALV FLFSFKXXXX SLLMLILIGM DATA SEQUENCE ILSGLFSALV SLLQYISDTE EKLPSIVFWL MGSFATSNWE KLLFFFVPFL DATA SEQUENCE LCSSILLSLS WRLNLLSLDE KEAKALGVKM APLRWLVIFL SGSLVACQVA DATA SEQUENCE ISGSIGWVGL IIPHLSRMLV GANHQSLLPC TMLVGATYML LVDNVARSLS DATA SEQUENCE DAEIPISILT ALIGAPLFGV LVYKL 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 6 Y HA 0.000 nan 4.550 nan 0.000 0.201 6 Y C 0.000 175.927 175.900 0.045 0.000 1.272 6 Y CA 0.000 58.118 58.100 0.031 0.000 1.940 6 Y CB 0.000 38.477 38.460 0.028 0.000 1.050 7 P HA -0.197 nan 4.420 nan 0.000 0.218 7 P C 1.010 178.258 177.300 -0.086 0.000 1.148 7 P CA 2.095 65.037 63.100 -0.262 0.000 0.822 7 P CB -0.083 31.536 31.700 -0.134 0.000 0.784 8 K N -0.023 120.364 120.400 -0.021 0.000 2.147 8 K HA -0.087 4.225 4.320 -0.012 0.000 0.205 8 K C 2.204 178.854 176.600 0.084 0.000 1.049 8 K CA 0.991 57.298 56.287 0.033 0.000 0.936 8 K CB -0.359 32.155 32.500 0.024 0.000 0.722 8 K HN 0.112 nan 8.250 nan 0.000 0.446 9 I N 0.746 121.351 120.570 0.058 0.000 2.333 9 I HA -0.237 3.926 4.170 -0.012 0.000 0.246 9 I C 2.097 178.244 176.117 0.050 0.000 1.106 9 I CA 0.721 62.065 61.300 0.073 0.000 1.411 9 I CB -0.125 37.941 38.000 0.111 0.000 1.082 9 I HN 0.148 nan 8.210 nan 0.000 0.420 10 L N -0.138 121.071 121.223 -0.025 0.000 2.046 10 L HA -0.232 4.101 4.340 -0.012 0.000 0.208 10 L C 2.619 179.501 176.870 0.020 0.000 1.077 10 L CA 1.520 56.335 54.840 -0.042 0.000 0.747 10 L CB -0.630 41.314 42.059 -0.192 0.000 0.896 10 L HN 0.212 nan 8.230 nan 0.000 0.432 11 F N 0.914 120.817 119.950 -0.079 0.000 2.216 11 F HA -0.122 4.397 4.527 -0.013 0.000 0.300 11 F C 2.165 177.954 175.800 -0.018 0.000 1.085 11 F CA 1.455 59.429 58.000 -0.044 0.000 1.326 11 F CB -0.321 38.652 39.000 -0.045 0.000 1.027 11 F HN -0.031 nan 8.300 nan 0.000 0.497 12 G N 0.510 109.379 108.800 0.115 0.000 2.402 12 G HA2 -0.171 3.782 3.960 -0.012 0.000 0.216 12 G HA3 -0.171 3.782 3.960 -0.012 0.000 0.216 12 G C 1.709 176.586 174.900 -0.038 0.000 1.162 12 G CA 0.898 46.024 45.100 0.043 0.000 0.777 12 G HN 0.406 nan 8.290 nan 0.000 0.539 13 L N 0.233 121.446 121.223 -0.017 0.000 2.093 13 L HA -0.022 4.310 4.340 -0.012 0.000 0.208 13 L C 2.898 179.738 176.870 -0.050 0.000 1.085 13 L CA 1.402 56.234 54.840 -0.013 0.000 0.755 13 L CB -0.443 41.627 42.059 0.018 0.000 0.904 13 L HN 0.263 nan 8.230 nan 0.000 0.435 14 T N -0.682 113.812 114.554 -0.100 0.000 3.160 14 T HA -0.035 4.308 4.350 -0.012 0.000 0.257 14 T C 1.450 176.027 174.700 -0.206 0.000 1.147 14 T CA 0.388 62.411 62.100 -0.129 0.000 1.064 14 T CB 0.069 68.853 68.868 -0.139 0.000 0.949 14 T HN 0.121 nan 8.240 nan 0.000 0.526 15 L N -0.240 120.847 121.223 -0.227 0.000 2.262 15 L HA 0.425 4.757 4.340 -0.012 0.000 0.197 15 L C 2.097 178.905 176.870 -0.104 0.000 1.073 15 L CA 1.098 55.803 54.840 -0.225 0.000 0.800 15 L CB -0.264 41.652 42.059 -0.238 0.000 0.987 15 L HN 0.204 nan 8.230 nan 0.000 0.470 16 L N -0.513 120.672 121.223 -0.063 0.000 2.079 16 L HA -0.227 4.106 4.340 -0.012 0.000 0.210 16 L C 2.503 179.361 176.870 -0.020 0.000 1.081 16 L CA 0.809 55.633 54.840 -0.025 0.000 0.752 16 L CB -0.764 41.294 42.059 -0.002 0.000 0.896 16 L HN 0.365 nan 8.230 nan 0.000 0.433 17 L N -0.021 121.188 121.223 -0.024 0.000 2.013 17 L HA -0.224 4.109 4.340 -0.012 0.000 0.212 17 L C 2.479 179.339 176.870 -0.017 0.000 1.073 17 L CA 2.037 56.871 54.840 -0.011 0.000 0.753 17 L CB -0.597 41.458 42.059 -0.008 0.000 0.890 17 L HN 0.065 nan 8.230 nan 0.000 0.432 18 V N 0.124 120.018 119.914 -0.033 0.000 2.323 18 V HA -0.269 3.843 4.120 -0.012 0.000 0.244 18 V C 2.669 178.753 176.094 -0.016 0.000 1.041 18 V CA 1.662 63.947 62.300 -0.025 0.000 1.025 18 V CB -0.253 31.545 31.823 -0.041 0.000 0.656 18 V HN 0.351 nan 8.190 nan 0.000 0.451 19 I N 1.220 121.777 120.570 -0.022 0.000 2.208 19 I HA -0.273 3.890 4.170 -0.012 0.000 0.245 19 I C 2.710 178.823 176.117 -0.006 0.000 1.097 19 I CA 2.192 63.485 61.300 -0.012 0.000 1.363 19 I CB -0.746 37.246 38.000 -0.012 0.000 1.051 19 I HN 0.535 nan 8.210 nan 0.000 0.413 20 T N -1.223 113.326 114.554 -0.008 0.000 2.951 20 T HA 0.042 4.385 4.350 -0.012 0.000 0.268 20 T C 1.942 176.637 174.700 -0.010 0.000 1.073 20 T CA 0.773 62.868 62.100 -0.008 0.000 1.134 20 T CB -0.240 68.624 68.868 -0.008 0.000 0.884 20 T HN 0.321 nan 8.240 nan 0.000 0.479 21 A N 1.307 124.122 122.820 -0.009 0.000 1.873 21 A HA 0.124 4.436 4.320 -0.012 0.000 0.215 21 A C 2.613 180.199 177.584 0.003 0.000 1.186 21 A CA 1.466 53.499 52.037 -0.007 0.000 0.616 21 A CB -1.108 17.890 19.000 -0.003 0.000 0.823 21 A HN 0.380 nan 8.150 nan 0.000 0.442 22 V N 0.446 120.364 119.914 0.008 0.000 2.295 22 V HA -0.282 3.830 4.120 -0.012 0.000 0.246 22 V C 2.430 178.530 176.094 0.011 0.000 1.049 22 V CA 2.105 64.414 62.300 0.016 0.000 1.024 22 V CB -0.710 31.122 31.823 0.015 0.000 0.648 22 V HN 0.574 nan 8.190 nan 0.000 0.447 23 I N 0.062 120.635 120.570 0.004 0.000 2.335 23 I HA -0.251 3.912 4.170 -0.012 0.000 0.251 23 I C 2.519 178.636 176.117 -0.000 0.000 1.129 23 I CA 1.440 62.742 61.300 0.002 0.000 1.402 23 I CB -0.431 37.568 38.000 -0.001 0.000 1.069 23 I HN 0.280 nan 8.210 nan 0.000 0.424 24 S N 1.025 116.723 115.700 -0.003 0.000 2.383 24 S HA -0.149 4.313 4.470 -0.012 0.000 0.229 24 S C 1.917 176.518 174.600 0.001 0.000 1.030 24 S CA 1.224 59.419 58.200 -0.007 0.000 1.002 24 S CB -0.388 62.803 63.200 -0.016 0.000 0.829 24 S HN 0.403 nan 8.310 nan 0.000 0.467 25 L N 0.805 122.034 121.223 0.010 0.000 2.349 25 L HA -0.071 4.262 4.340 -0.012 0.000 0.220 25 L C 2.098 178.977 176.870 0.014 0.000 1.130 25 L CA 0.841 55.692 54.840 0.018 0.000 0.791 25 L CB -0.702 41.373 42.059 0.026 0.000 0.918 25 L HN 0.364 nan 8.230 nan 0.000 0.444 26 G N -0.070 108.735 108.800 0.009 0.000 3.383 26 G HA2 0.383 4.336 3.960 -0.012 0.000 0.251 26 G HA3 0.383 4.336 3.960 -0.012 0.000 0.251 26 G C 0.327 175.230 174.900 0.005 0.000 1.203 26 G CA -0.187 44.918 45.100 0.008 0.000 0.852 26 G HN 0.178 nan 8.290 nan 0.000 0.531 27 I N -0.228 120.343 120.570 0.003 0.000 2.647 27 I HA 0.653 4.816 4.170 -0.012 0.000 0.295 27 I C 0.519 176.633 176.117 -0.004 0.000 1.078 27 I CA -0.518 60.780 61.300 -0.004 0.000 1.048 27 I CB 2.240 40.234 38.000 -0.010 0.000 1.239 27 I HN 0.287 nan 8.210 nan 0.000 0.421 28 G N 3.501 112.293 108.800 -0.012 0.000 2.655 28 G HA2 -0.124 3.829 3.960 -0.012 0.000 0.680 28 G HA3 -0.124 3.829 3.960 -0.012 0.000 0.680 28 G C -0.786 174.095 174.900 -0.032 0.000 1.302 28 G CA -0.965 44.121 45.100 -0.024 0.000 0.872 28 G HN 0.756 nan 8.290 nan 0.000 0.540 29 R N -0.454 119.998 120.500 -0.081 0.000 2.679 29 R HA 0.409 4.742 4.340 -0.012 0.000 0.268 29 R C 0.794 177.061 176.300 -0.055 0.000 1.044 29 R CA 0.927 56.924 56.100 -0.171 0.000 1.105 29 R CB -0.521 29.569 30.300 -0.350 0.000 0.989 29 R HN 1.116 nan 8.270 nan 0.000 0.447 30 Y N 1.041 121.335 120.300 -0.010 0.000 3.305 30 Y HA -0.363 4.179 4.550 -0.012 0.000 0.212 30 Y C 0.586 176.476 175.900 -0.018 0.000 1.248 30 Y CA 0.118 58.210 58.100 -0.014 0.000 1.359 30 Y CB -1.841 36.610 38.460 -0.015 0.000 1.407 30 Y HN 0.753 nan 8.280 nan 0.000 0.572 31 S N -0.853 114.920 115.700 0.121 0.000 2.521 31 S HA 0.824 5.287 4.470 -0.012 0.000 0.278 31 S C -0.140 174.485 174.600 0.042 0.000 1.140 31 S CA -0.895 57.342 58.200 0.062 0.000 1.028 31 S CB 1.561 64.782 63.200 0.034 0.000 1.203 31 S HN 0.162 nan 8.310 nan 0.000 0.491 32 L N -0.655 120.582 121.223 0.024 0.000 2.260 32 L HA 0.734 5.067 4.340 -0.012 0.000 0.265 32 L C 1.113 177.990 176.870 0.013 0.000 1.015 32 L CA -0.123 54.725 54.840 0.014 0.000 0.826 32 L CB 1.546 43.610 42.059 0.008 0.000 1.373 32 L HN 0.880 nan 8.230 nan 0.000 0.450 33 S N -1.941 113.764 115.700 0.009 0.000 3.102 33 S HA 0.116 4.578 4.470 -0.012 0.000 0.265 33 S C 0.608 175.212 174.600 0.006 0.000 1.072 33 S CA 0.779 58.984 58.200 0.008 0.000 0.946 33 S CB 0.235 63.440 63.200 0.008 0.000 0.901 33 S HN 0.324 nan 8.310 nan 0.000 0.437 34 V N 2.075 121.992 119.914 0.006 0.000 3.480 34 V HA 0.447 4.560 4.120 -0.012 0.000 0.263 34 V C -2.421 173.676 176.094 0.006 0.000 1.442 34 V CA -0.615 61.688 62.300 0.005 0.000 1.053 34 V CB -0.245 31.581 31.823 0.005 0.000 0.846 34 V HN 0.295 nan 8.190 nan 0.000 0.440 35 P HA 0.060 nan 4.420 nan 0.000 0.257 35 P C -0.562 176.743 177.300 0.009 0.000 1.189 35 P CA 0.688 63.792 63.100 0.006 0.000 0.780 35 P CB 0.097 31.799 31.700 0.003 0.000 0.772 36 Q N 4.579 124.385 119.800 0.010 0.000 2.441 36 Q HA 0.233 4.566 4.340 -0.012 0.000 0.234 36 Q C -0.136 175.873 176.000 0.015 0.000 1.078 36 Q CA -0.240 55.570 55.803 0.012 0.000 0.907 36 Q CB 0.031 28.776 28.738 0.011 0.000 1.269 36 Q HN 0.465 nan 8.270 nan 0.000 0.502 52 P HA 0.021 nan 4.420 nan 0.000 0.230 52 P C 1.482 178.698 177.300 -0.140 0.000 1.168 52 P CA 0.063 63.096 63.100 -0.111 0.000 0.793 52 P CB 0.799 32.450 31.700 -0.082 0.000 0.851 53 V N 0.863 120.665 119.914 -0.188 0.000 2.307 53 V HA -0.263 3.849 4.120 -0.012 0.000 0.245 53 V C 2.547 178.520 176.094 -0.201 0.000 1.045 53 V CA 2.053 64.203 62.300 -0.250 0.000 1.024 53 V CB -0.796 30.722 31.823 -0.508 0.000 0.651 53 V HN 0.070 nan 8.190 nan 0.000 0.449 54 Q N -0.526 119.159 119.800 -0.192 0.000 2.077 54 Q HA -0.343 3.990 4.340 -0.012 0.000 0.206 54 Q C 2.335 178.242 176.000 -0.155 0.000 0.989 54 Q CA 2.483 58.217 55.803 -0.114 0.000 0.853 54 Q CB -0.305 28.376 28.738 -0.095 0.000 0.907 54 Q HN 0.777 nan 8.270 nan 0.000 0.418 55 Q N 0.494 120.156 119.800 -0.229 0.000 2.135 55 Q HA -0.230 4.103 4.340 -0.012 0.000 0.204 55 Q C 1.913 177.644 176.000 -0.448 0.000 0.981 55 Q CA 1.421 56.968 55.803 -0.427 0.000 0.856 55 Q CB 0.148 28.662 28.738 -0.372 0.000 0.902 55 Q HN 0.449 nan 8.270 nan 0.000 0.425 56 Q N -1.012 118.673 119.800 -0.192 0.000 2.187 56 Q HA -0.052 4.281 4.340 -0.012 0.000 0.199 56 Q C 2.069 178.089 176.000 0.033 0.000 0.957 56 Q CA 1.017 56.792 55.803 -0.048 0.000 0.857 56 Q CB 0.391 29.128 28.738 -0.003 0.000 0.929 56 Q HN 0.243 nan 8.270 nan 0.000 0.453 57 V N 0.914 120.839 119.914 0.019 0.000 2.548 57 V HA -0.215 3.897 4.120 -0.012 0.000 0.249 57 V C 2.013 178.156 176.094 0.081 0.000 1.055 57 V CA 1.345 63.697 62.300 0.085 0.000 1.065 57 V CB -0.275 31.627 31.823 0.132 0.000 0.681 57 V HN 0.330 nan 8.190 nan 0.000 0.462 58 I N -0.971 119.610 120.570 0.018 0.000 2.193 58 I HA -0.186 3.977 4.170 -0.012 0.000 0.240 58 I C 2.284 178.587 176.117 0.311 0.000 1.084 58 I CA 1.846 63.192 61.300 0.076 0.000 1.365 58 I CB -0.326 37.641 38.000 -0.055 0.000 1.064 58 I HN 0.230 nan 8.210 nan 0.000 0.410 59 F N 0.515 120.560 119.950 0.158 0.000 2.206 59 F HA -0.174 4.346 4.527 -0.013 0.000 0.298 59 F C 2.508 178.563 175.800 0.425 0.000 1.090 59 F CA 0.607 58.755 58.000 0.248 0.000 1.323 59 F CB -0.092 38.986 39.000 0.131 0.000 1.028 59 F HN 0.162 nan 8.300 nan 0.000 0.492 60 Q N -0.808 119.279 119.800 0.479 0.000 2.391 60 Q HA 0.029 4.362 4.340 -0.012 0.000 0.211 60 Q C 1.670 177.825 176.000 0.258 0.000 0.908 60 Q CA 0.473 56.535 55.803 0.431 0.000 0.920 60 Q CB 0.768 29.676 28.738 0.283 0.000 1.056 60 Q HN 0.271 nan 8.270 nan 0.000 0.523 61 V N -0.263 119.754 119.914 0.173 0.000 3.050 61 V HA 0.016 4.128 4.120 -0.012 0.000 0.223 61 V C 1.901 178.002 176.094 0.013 0.000 1.162 61 V CA 0.498 62.842 62.300 0.073 0.000 1.247 61 V CB -0.350 31.518 31.823 0.075 0.000 1.125 61 V HN 0.022 nan 8.190 nan 0.000 0.508 62 R N 0.018 120.542 120.500 0.040 0.000 2.097 62 R HA -0.207 4.126 4.340 -0.012 0.000 0.236 62 R C 2.248 178.533 176.300 -0.026 0.000 1.135 62 R CA 2.211 58.317 56.100 0.011 0.000 0.934 62 R CB -0.770 29.553 30.300 0.038 0.000 0.846 62 R HN 0.374 nan 8.270 nan 0.000 0.431 63 L N 0.773 122.020 121.223 0.040 0.000 2.013 63 L HA -0.119 4.213 4.340 -0.012 0.000 0.212 63 L C -1.090 175.629 176.870 -0.251 0.000 1.073 63 L CA 2.080 56.927 54.840 0.013 0.000 0.753 63 L CB -1.077 41.132 42.059 0.250 0.000 0.890 63 L HN 0.158 nan 8.230 nan 0.000 0.432 64 P HA -0.203 nan 4.420 nan 0.000 0.216 64 P C 1.601 178.612 177.300 -0.482 0.000 1.153 64 P CA 1.610 64.177 63.100 -0.889 0.000 0.858 64 P CB -0.155 30.967 31.700 -0.964 0.000 0.789 65 R N -0.302 120.020 120.500 -0.296 0.000 2.073 65 R HA -0.034 4.299 4.340 -0.012 0.000 0.229 65 R C 2.231 178.363 176.300 -0.279 0.000 1.120 65 R CA 1.118 57.078 56.100 -0.233 0.000 0.967 65 R CB -0.730 29.502 30.300 -0.114 0.000 0.862 65 R HN 0.155 nan 8.270 nan 0.000 0.436 66 I N 1.104 121.549 120.570 -0.208 0.000 2.163 66 I HA -0.335 3.827 4.170 -0.012 0.000 0.243 66 I C 2.183 178.174 176.117 -0.210 0.000 1.085 66 I CA 1.385 62.579 61.300 -0.176 0.000 1.347 66 I CB -0.246 37.697 38.000 -0.095 0.000 1.044 66 I HN 0.224 nan 8.210 nan 0.000 0.408 67 L N -0.216 120.878 121.223 -0.215 0.000 2.217 67 L HA -0.143 4.190 4.340 -0.012 0.000 0.211 67 L C 2.542 179.270 176.870 -0.237 0.000 1.107 67 L CA 1.156 55.888 54.840 -0.180 0.000 0.783 67 L CB -0.834 41.130 42.059 -0.157 0.000 0.919 67 L HN 0.262 nan 8.230 nan 0.000 0.442 68 T N -0.051 114.297 114.554 -0.345 0.000 2.812 68 T HA -0.090 4.253 4.350 -0.012 0.000 0.264 68 T C 2.071 176.352 174.700 -0.698 0.000 1.042 68 T CA 1.233 63.074 62.100 -0.432 0.000 1.140 68 T CB -0.104 68.511 68.868 -0.422 0.000 0.870 68 T HN 0.422 nan 8.240 nan 0.000 0.445 69 A N 1.359 123.657 122.820 -0.869 0.000 1.877 69 A HA 0.019 4.332 4.320 -0.012 0.000 0.216 69 A C 2.305 179.638 177.584 -0.418 0.000 1.186 69 A CA 1.152 52.607 52.037 -0.970 0.000 0.620 69 A CB -0.902 17.706 19.000 -0.654 0.000 0.822 69 A HN 0.449 nan 8.150 nan 0.000 0.443 70 L N -0.711 120.347 121.223 -0.276 0.000 1.989 70 L HA -0.294 4.039 4.340 -0.012 0.000 0.211 70 L C 2.758 179.550 176.870 -0.130 0.000 1.071 70 L CA 1.711 56.472 54.840 -0.132 0.000 0.749 70 L CB -0.745 41.268 42.059 -0.077 0.000 0.890 70 L HN 0.507 nan 8.230 nan 0.000 0.431 71 C N -1.418 117.741 119.300 -0.234 0.000 2.450 71 C HA -0.067 4.385 4.460 -0.012 0.000 0.279 71 C C 2.791 177.573 174.990 -0.347 0.000 1.335 71 C CA 0.096 58.822 59.018 -0.485 0.000 1.749 71 C CB -0.374 27.034 27.740 -0.553 0.000 1.963 71 C HN 0.340 nan 8.230 nan 0.000 0.501 72 V N 1.260 121.009 119.914 -0.275 0.000 2.548 72 V HA -0.033 4.080 4.120 -0.012 0.000 0.249 72 V C 2.583 178.692 176.094 0.025 0.000 1.055 72 V CA 2.268 64.457 62.300 -0.186 0.000 1.065 72 V CB -1.208 30.488 31.823 -0.212 0.000 0.681 72 V HN 0.650 nan 8.190 nan 0.000 0.462 73 G N -0.408 108.407 108.800 0.025 0.000 2.394 73 G HA2 -0.145 3.808 3.960 -0.012 0.000 0.215 73 G HA3 -0.145 3.808 3.960 -0.012 0.000 0.215 73 G C 1.763 176.749 174.900 0.142 0.000 1.165 73 G CA 0.915 46.087 45.100 0.119 0.000 0.784 73 G HN 0.570 nan 8.290 nan 0.000 0.535 74 A N 0.899 123.805 122.820 0.143 0.000 1.902 74 A HA 0.180 4.492 4.320 -0.012 0.000 0.217 74 A C 2.667 180.438 177.584 0.312 0.000 1.181 74 A CA 2.069 54.246 52.037 0.234 0.000 0.623 74 A CB -1.017 18.181 19.000 0.331 0.000 0.818 74 A HN 0.482 nan 8.150 nan 0.000 0.443 75 G N -0.159 108.873 108.800 0.386 0.000 2.433 75 G HA2 -0.153 3.800 3.960 -0.012 0.000 0.216 75 G HA3 -0.153 3.800 3.960 -0.012 0.000 0.216 75 G C 1.550 176.600 174.900 0.250 0.000 1.186 75 G CA 1.005 46.365 45.100 0.434 0.000 0.779 75 G HN 0.414 nan 8.290 nan 0.000 0.543 76 L N 0.699 122.039 121.223 0.195 0.000 2.131 76 L HA -0.040 4.293 4.340 -0.012 0.000 0.210 76 L C 3.371 180.299 176.870 0.097 0.000 1.092 76 L CA 0.891 55.812 54.840 0.135 0.000 0.759 76 L CB -0.309 41.825 42.059 0.124 0.000 0.903 76 L HN 0.327 nan 8.230 nan 0.000 0.435 77 A N -0.139 122.746 122.820 0.108 0.000 1.873 77 A HA -0.170 4.143 4.320 -0.012 0.000 0.215 77 A C 2.290 179.920 177.584 0.076 0.000 1.186 77 A CA 1.129 53.211 52.037 0.075 0.000 0.616 77 A CB -0.636 18.413 19.000 0.083 0.000 0.823 77 A HN 0.337 nan 8.150 nan 0.000 0.442 78 L N -0.117 121.169 121.223 0.105 0.000 1.990 78 L HA -0.216 4.117 4.340 -0.012 0.000 0.213 78 L C 2.718 179.626 176.870 0.064 0.000 1.072 78 L CA 2.161 57.052 54.840 0.085 0.000 0.755 78 L CB -0.412 41.702 42.059 0.091 0.000 0.889 78 L HN 0.399 nan 8.230 nan 0.000 0.432 79 S N -0.191 115.550 115.700 0.069 0.000 2.370 79 S HA -0.170 4.293 4.470 -0.012 0.000 0.226 79 S C 1.806 176.428 174.600 0.037 0.000 1.033 79 S CA 1.203 59.432 58.200 0.050 0.000 1.011 79 S CB -0.739 62.498 63.200 0.062 0.000 0.852 79 S HN 0.715 nan 8.310 nan 0.000 0.457 80 G N 0.742 109.556 108.800 0.024 0.000 2.421 80 G HA2 -0.164 3.788 3.960 -0.012 0.000 0.216 80 G HA3 -0.164 3.788 3.960 -0.012 0.000 0.216 80 G C 1.504 176.420 174.900 0.028 0.000 1.171 80 G CA 0.871 45.969 45.100 -0.004 0.000 0.775 80 G HN 0.419 nan 8.290 nan 0.000 0.543 81 V N 1.270 121.213 119.914 0.048 0.000 2.427 81 V HA -0.158 3.955 4.120 -0.012 0.000 0.248 81 V C 3.131 179.285 176.094 0.100 0.000 1.051 81 V CA 2.182 64.528 62.300 0.076 0.000 1.048 81 V CB -0.086 31.786 31.823 0.081 0.000 0.666 81 V HN 0.352 nan 8.190 nan 0.000 0.456 82 V N -1.907 118.046 119.914 0.066 0.000 2.548 82 V HA -0.115 3.997 4.120 -0.012 0.000 0.249 82 V C 2.232 178.336 176.094 0.017 0.000 1.055 82 V CA 1.927 64.241 62.300 0.023 0.000 1.065 82 V CB -0.805 31.014 31.823 -0.006 0.000 0.681 82 V HN 0.456 nan 8.190 nan 0.000 0.462 83 L N -0.388 120.873 121.223 0.063 0.000 2.156 83 L HA -0.084 4.249 4.340 -0.012 0.000 0.208 83 L C 2.928 179.923 176.870 0.208 0.000 1.095 83 L CA 1.539 56.466 54.840 0.146 0.000 0.770 83 L CB -0.470 41.683 42.059 0.156 0.000 0.914 83 L HN 0.358 nan 8.230 nan 0.000 0.439 84 Q N -0.483 119.393 119.800 0.127 0.000 2.167 84 Q HA -0.111 4.222 4.340 -0.012 0.000 0.202 84 Q C 2.244 178.314 176.000 0.117 0.000 0.970 84 Q CA 1.270 57.148 55.803 0.125 0.000 0.855 84 Q CB -0.180 28.609 28.738 0.086 0.000 0.911 84 Q HN 0.577 nan 8.270 nan 0.000 0.438 85 G N 0.630 109.485 108.800 0.092 0.000 2.403 85 G HA2 -0.175 3.777 3.960 -0.012 0.000 0.216 85 G HA3 -0.175 3.777 3.960 -0.012 0.000 0.216 85 G C 1.385 176.229 174.900 -0.092 0.000 1.154 85 G CA 0.276 45.392 45.100 0.027 0.000 0.784 85 G HN 0.198 nan 8.290 nan 0.000 0.538 86 I N -0.275 120.207 120.570 -0.147 0.000 2.179 86 I HA -0.099 4.063 4.170 -0.012 0.000 0.242 86 I C 1.842 177.692 176.117 -0.444 0.000 1.088 86 I CA 1.030 62.119 61.300 -0.353 0.000 1.357 86 I CB -0.160 37.535 38.000 -0.508 0.000 1.051 86 I HN 0.077 nan 8.210 nan 0.000 0.409 87 F N 0.713 120.619 119.950 -0.073 0.000 2.732 87 F HA 0.192 4.711 4.527 -0.014 0.000 0.303 87 F C 0.826 176.601 175.800 -0.041 0.000 1.110 87 F CA -0.153 57.811 58.000 -0.059 0.000 1.355 87 F CB -0.348 38.620 39.000 -0.054 0.000 1.081 87 F HN -0.078 nan 8.300 nan 0.000 0.565 88 R N 1.151 121.694 120.500 0.071 0.000 3.301 88 R HA -0.295 4.037 4.340 -0.012 0.000 0.249 88 R C -0.470 175.872 176.300 0.069 0.000 0.964 88 R CA 0.799 56.929 56.100 0.050 0.000 0.653 88 R CB -2.319 27.991 30.300 0.016 0.000 1.043 88 R HN 0.538 nan 8.270 nan 0.000 0.454 89 N N -0.531 118.223 118.700 0.090 0.000 2.503 89 N HA 0.179 4.912 4.740 -0.012 0.000 0.287 89 N C -2.136 173.403 175.510 0.049 0.000 1.096 89 N CA -1.837 51.249 53.050 0.060 0.000 0.936 89 N CB 1.656 40.176 38.487 0.055 0.000 1.570 89 N HN -0.237 nan 8.380 nan 0.000 0.504 90 P HA -0.052 nan 4.420 nan 0.000 0.226 90 P C 0.766 178.084 177.300 0.030 0.000 1.153 90 P CA 0.675 63.798 63.100 0.038 0.000 0.777 90 P CB 0.383 32.102 31.700 0.030 0.000 0.794 91 L N -0.684 120.548 121.223 0.015 0.000 2.627 91 L HA 0.137 4.470 4.340 -0.012 0.000 0.232 91 L C 0.838 177.650 176.870 -0.096 0.000 1.150 91 L CA -0.249 54.585 54.840 -0.010 0.000 0.917 91 L CB 0.020 42.085 42.059 0.009 0.000 1.104 91 L HN -0.221 nan 8.230 nan 0.000 0.445 92 V N 1.178 121.040 119.914 -0.086 0.000 2.644 92 V HA 0.252 4.364 4.120 -0.012 0.000 0.295 92 V C -0.040 175.955 176.094 -0.165 0.000 1.053 92 V CA -0.459 61.754 62.300 -0.145 0.000 0.987 92 V CB 1.796 33.557 31.823 -0.104 0.000 1.006 92 V HN 0.541 nan 8.190 nan 0.000 0.472 93 N N 3.809 122.368 118.700 -0.235 0.000 2.509 93 N HA 0.533 5.266 4.740 -0.012 0.000 0.280 93 N C -2.576 172.793 175.510 -0.236 0.000 1.306 93 N CA -1.782 51.089 53.050 -0.298 0.000 0.782 93 N CB 2.378 40.550 38.487 -0.526 0.000 1.493 93 N HN 0.312 nan 8.380 nan 0.000 0.498 94 P HA -0.065 nan 4.420 nan 0.000 0.269 94 P C -0.398 177.006 177.300 0.174 0.000 1.376 94 P CA 0.919 64.010 63.100 -0.016 0.000 0.775 94 P CB -0.575 31.143 31.700 0.031 0.000 1.345 95 H N -1.029 117.993 119.070 -0.081 0.000 3.046 95 H HA 0.198 4.748 4.556 -0.012 0.000 0.262 95 H C 2.066 177.348 175.328 -0.077 0.000 1.044 95 H CA -0.188 55.817 56.048 -0.073 0.000 1.209 95 H CB 0.324 30.023 29.762 -0.106 0.000 1.507 95 H HN 0.130 nan 8.280 nan 0.000 0.507 96 I N 0.604 121.162 120.570 -0.021 0.000 2.756 96 I HA -0.101 4.062 4.170 -0.012 0.000 0.262 96 I C 1.762 177.841 176.117 -0.063 0.000 1.225 96 I CA 1.126 62.357 61.300 -0.115 0.000 1.472 96 I CB -0.383 37.425 38.000 -0.320 0.000 1.094 96 I HN 0.178 nan 8.210 nan 0.000 0.454 97 I N -0.814 119.769 120.570 0.022 0.000 3.684 97 I HA 0.425 4.588 4.170 -0.012 0.000 0.304 97 I C 1.616 177.814 176.117 0.134 0.000 1.278 97 I CA 0.522 61.884 61.300 0.103 0.000 1.272 97 I CB -0.534 37.559 38.000 0.156 0.000 1.029 97 I HN 0.343 nan 8.210 nan 0.000 0.458 98 G N 1.778 110.645 108.800 0.111 0.000 2.168 98 G HA2 -0.321 3.632 3.960 -0.012 0.000 0.263 98 G HA3 -0.321 3.632 3.960 -0.012 0.000 0.263 98 G C 0.835 175.830 174.900 0.158 0.000 0.977 98 G CA 0.585 45.774 45.100 0.148 0.000 0.659 98 G HN 0.393 nan 8.290 nan 0.000 0.533 99 V N 1.307 121.296 119.914 0.126 0.000 2.515 99 V HA -0.094 4.019 4.120 -0.012 0.000 0.250 99 V C 2.994 179.122 176.094 0.055 0.000 1.058 99 V CA 3.641 66.002 62.300 0.103 0.000 1.064 99 V CB -0.538 31.337 31.823 0.086 0.000 0.675 99 V HN 0.988 nan 8.190 nan 0.000 0.461 100 T N -2.907 111.656 114.554 0.015 0.000 2.821 100 T HA -0.143 4.200 4.350 -0.012 0.000 0.267 100 T C 1.975 176.640 174.700 -0.058 0.000 1.046 100 T CA 1.804 63.860 62.100 -0.073 0.000 1.139 100 T CB -0.546 68.144 68.868 -0.296 0.000 0.871 100 T HN 0.464 nan 8.240 nan 0.000 0.454 101 S N 1.317 117.009 115.700 -0.013 0.000 2.387 101 S HA 0.151 4.613 4.470 -0.012 0.000 0.226 101 S C 2.428 176.986 174.600 -0.070 0.000 1.026 101 S CA 0.810 59.033 58.200 0.039 0.000 0.972 101 S CB -0.936 62.357 63.200 0.156 0.000 0.814 101 S HN 0.753 nan 8.310 nan 0.000 0.477 102 G N 1.365 110.029 108.800 -0.228 0.000 2.418 102 G HA2 -0.158 3.795 3.960 -0.012 0.000 0.217 102 G HA3 -0.158 3.795 3.960 -0.012 0.000 0.217 102 G C 1.545 176.313 174.900 -0.220 0.000 1.158 102 G CA 1.106 45.762 45.100 -0.740 0.000 0.771 102 G HN 0.524 nan 8.290 nan 0.000 0.545 103 S N 1.071 116.773 115.700 0.003 0.000 2.383 103 S HA 0.044 4.506 4.470 -0.012 0.000 0.227 103 S C 2.774 177.500 174.600 0.210 0.000 1.026 103 S CA 1.055 59.343 58.200 0.147 0.000 0.981 103 S CB -0.327 62.971 63.200 0.164 0.000 0.818 103 S HN 0.576 nan 8.310 nan 0.000 0.472 104 A N 1.025 123.933 122.820 0.146 0.000 1.933 104 A HA -0.092 4.220 4.320 -0.012 0.000 0.218 104 A C 1.896 179.646 177.584 0.277 0.000 1.175 104 A CA 1.457 53.638 52.037 0.240 0.000 0.628 104 A CB -0.784 18.275 19.000 0.097 0.000 0.814 104 A HN 0.518 nan 8.150 nan 0.000 0.444 105 F N 1.096 121.022 119.950 -0.040 0.000 2.163 105 F HA 0.075 4.595 4.527 -0.012 0.000 0.297 105 F C 2.252 177.904 175.800 -0.246 0.000 1.094 105 F CA 1.272 59.188 58.000 -0.140 0.000 1.290 105 F CB -0.799 38.064 39.000 -0.229 0.000 1.017 105 F HN 0.180 nan 8.300 nan 0.000 0.483 106 G N -0.107 108.467 108.800 -0.376 0.000 2.446 106 G HA2 -0.225 3.727 3.960 -0.012 0.000 0.217 106 G HA3 -0.225 3.727 3.960 -0.012 0.000 0.217 106 G C 1.930 176.658 174.900 -0.288 0.000 1.168 106 G CA 0.748 45.623 45.100 -0.375 0.000 0.771 106 G HN 0.619 nan 8.290 nan 0.000 0.551 107 G N 0.014 108.716 108.800 -0.164 0.000 2.402 107 G HA2 -0.129 3.824 3.960 -0.012 0.000 0.216 107 G HA3 -0.129 3.824 3.960 -0.012 0.000 0.216 107 G C 1.850 176.361 174.900 -0.649 0.000 1.162 107 G CA 1.712 46.462 45.100 -0.584 0.000 0.777 107 G HN 0.373 nan 8.290 nan 0.000 0.539 108 T N 1.122 115.470 114.554 -0.343 0.000 2.720 108 T HA -0.151 4.192 4.350 -0.012 0.000 0.268 108 T C 2.250 176.737 174.700 -0.356 0.000 1.037 108 T CA 1.281 63.238 62.100 -0.239 0.000 1.144 108 T CB -0.254 68.580 68.868 -0.056 0.000 0.864 108 T HN 0.120 nan 8.240 nan 0.000 0.444 109 L N 1.340 122.227 121.223 -0.560 0.000 2.017 109 L HA 0.036 4.369 4.340 -0.012 0.000 0.208 109 L C 2.626 179.248 176.870 -0.412 0.000 1.073 109 L CA 1.955 56.475 54.840 -0.534 0.000 0.745 109 L CB -1.064 40.521 42.059 -0.790 0.000 0.894 109 L HN 0.231 nan 8.230 nan 0.000 0.432 110 A N -0.372 122.181 122.820 -0.445 0.000 1.908 110 A HA -0.204 4.109 4.320 -0.012 0.000 0.218 110 A C 2.282 179.601 177.584 -0.442 0.000 1.181 110 A CA 2.167 53.896 52.037 -0.514 0.000 0.627 110 A CB -0.890 18.038 19.000 -0.120 0.000 0.818 110 A HN 0.520 nan 8.150 nan 0.000 0.445 111 I N -2.018 118.333 120.570 -0.365 0.000 2.252 111 I HA -0.214 3.948 4.170 -0.012 0.000 0.245 111 I C 2.346 178.317 176.117 -0.244 0.000 1.102 111 I CA 1.491 62.621 61.300 -0.283 0.000 1.385 111 I CB -0.341 37.492 38.000 -0.279 0.000 1.064 111 I HN 0.462 nan 8.210 nan 0.000 0.414 112 F N 1.279 120.971 119.950 -0.432 0.000 2.126 112 F HA -0.217 4.303 4.527 -0.012 0.000 0.299 112 F C 1.733 177.188 175.800 -0.576 0.000 1.096 112 F CA 1.669 59.364 58.000 -0.508 0.000 1.255 112 F CB -0.203 38.415 39.000 -0.636 0.000 0.997 112 F HN -0.104 nan 8.300 nan 0.000 0.479 113 F N 0.594 120.336 119.950 -0.346 0.000 2.692 113 F HA 0.286 4.805 4.527 -0.012 0.000 0.303 113 F C 1.545 177.208 175.800 -0.230 0.000 1.114 113 F CA 0.321 58.102 58.000 -0.365 0.000 1.361 113 F CB -0.296 38.425 39.000 -0.465 0.000 1.063 113 F HN 0.075 nan 8.300 nan 0.000 0.550 114 G N 1.178 109.907 108.800 -0.119 0.000 2.338 114 G HA2 -0.319 3.633 3.960 -0.012 0.000 0.296 114 G HA3 -0.319 3.633 3.960 -0.012 0.000 0.296 114 G C 0.296 175.311 174.900 0.192 0.000 1.040 114 G CA -0.264 44.830 45.100 -0.010 0.000 1.004 114 G HN 0.396 nan 8.290 nan 0.000 0.509 115 F N 0.335 120.278 119.950 -0.012 0.000 2.408 115 F HA 0.380 4.900 4.527 -0.012 0.000 0.303 115 F C 1.676 177.438 175.800 -0.064 0.000 1.268 115 F CA -0.371 57.615 58.000 -0.024 0.000 1.218 115 F CB 0.628 39.617 39.000 -0.019 0.000 1.283 115 F HN 0.405 nan 8.300 nan 0.000 0.545 116 S N 1.165 116.934 115.700 0.115 0.000 2.681 116 S HA 0.160 4.622 4.470 -0.012 0.000 0.270 116 S C 0.830 175.399 174.600 -0.051 0.000 1.209 116 S CA -0.975 57.232 58.200 0.013 0.000 0.988 116 S CB 1.246 64.438 63.200 -0.013 0.000 1.006 116 S HN 0.667 nan 8.310 nan 0.000 0.558 117 L N 0.075 121.225 121.223 -0.122 0.000 2.012 117 L HA -0.119 4.214 4.340 -0.012 0.000 0.210 117 L C 2.000 178.469 176.870 -0.668 0.000 1.073 117 L CA 2.230 56.838 54.840 -0.387 0.000 0.748 117 L CB -1.424 40.393 42.059 -0.404 0.000 0.891 117 L HN 0.856 nan 8.230 nan 0.000 0.431 118 Y N 0.272 120.263 120.300 -0.514 0.000 2.352 118 Y HA -0.069 4.474 4.550 -0.012 0.000 0.292 118 Y C 2.606 178.381 175.900 -0.208 0.000 1.136 118 Y CA 1.160 59.008 58.100 -0.420 0.000 1.227 118 Y CB -0.886 37.439 38.460 -0.224 0.000 0.991 118 Y HN 0.250 nan 8.280 nan 0.000 0.545 119 G N -0.506 108.282 108.800 -0.019 0.000 2.421 119 G HA2 -0.182 3.770 3.960 -0.012 0.000 0.217 119 G HA3 -0.182 3.770 3.960 -0.012 0.000 0.217 119 G C 1.689 176.673 174.900 0.141 0.000 1.143 119 G CA 0.602 45.709 45.100 0.011 0.000 0.784 119 G HN 0.436 nan 8.290 nan 0.000 0.541 120 L N -0.807 120.439 121.223 0.039 0.000 2.027 120 L HA 0.140 4.473 4.340 -0.012 0.000 0.206 120 L C 2.640 179.625 176.870 0.192 0.000 1.074 120 L CA 1.076 55.934 54.840 0.030 0.000 0.745 120 L CB -0.257 41.720 42.059 -0.136 0.000 0.898 120 L HN 0.264 nan 8.230 nan 0.000 0.433 121 F N 0.358 120.269 119.950 -0.065 0.000 2.046 121 F HA -0.320 4.200 4.527 -0.012 0.000 0.297 121 F C 2.854 178.701 175.800 0.078 0.000 1.123 121 F CA 1.511 59.471 58.000 -0.067 0.000 1.199 121 F CB -0.863 37.882 39.000 -0.425 0.000 0.972 121 F HN 0.317 nan 8.300 nan 0.000 0.474 122 T N -3.009 111.714 114.554 0.281 0.000 2.720 122 T HA -0.234 4.108 4.350 -0.012 0.000 0.268 122 T C 1.980 176.807 174.700 0.212 0.000 1.037 122 T CA 1.531 63.755 62.100 0.207 0.000 1.144 122 T CB -0.845 68.106 68.868 0.140 0.000 0.864 122 T HN 0.186 nan 8.240 nan 0.000 0.444 123 S N 0.816 116.668 115.700 0.253 0.000 2.368 123 S HA -0.127 4.336 4.470 -0.012 0.000 0.225 123 S C 2.244 177.057 174.600 0.355 0.000 1.030 123 S CA 1.873 60.274 58.200 0.335 0.000 0.999 123 S CB -1.178 62.209 63.200 0.312 0.000 0.844 123 S HN 0.726 nan 8.310 nan 0.000 0.459 124 T N 2.286 117.006 114.554 0.276 0.000 2.708 124 T HA 0.014 4.357 4.350 -0.012 0.000 0.266 124 T C 1.738 176.629 174.700 0.317 0.000 1.037 124 T CA 1.547 63.825 62.100 0.295 0.000 1.146 124 T CB -0.341 68.728 68.868 0.335 0.000 0.865 124 T HN 0.379 nan 8.240 nan 0.000 0.435 125 I N 0.706 121.449 120.570 0.287 0.000 2.353 125 I HA -0.087 4.076 4.170 -0.012 0.000 0.248 125 I C 2.405 178.632 176.117 0.184 0.000 1.119 125 I CA 0.550 62.000 61.300 0.250 0.000 1.417 125 I CB -0.296 37.776 38.000 0.121 0.000 1.078 125 I HN 0.193 nan 8.210 nan 0.000 0.421 126 L N 0.662 121.964 121.223 0.131 0.000 1.989 126 L HA -0.238 4.095 4.340 -0.012 0.000 0.211 126 L C 2.390 179.296 176.870 0.061 0.000 1.071 126 L CA 2.374 57.233 54.840 0.033 0.000 0.749 126 L CB -0.916 41.139 42.059 -0.006 0.000 0.890 126 L HN 0.148 nan 8.230 nan 0.000 0.431 127 F N -0.276 119.779 119.950 0.174 0.000 2.502 127 F HA -0.008 4.512 4.527 -0.013 0.000 0.298 127 F C 2.361 178.242 175.800 0.136 0.000 1.111 127 F CA 0.793 58.892 58.000 0.165 0.000 1.445 127 F CB -0.679 38.398 39.000 0.129 0.000 1.081 127 F HN 0.150 nan 8.300 nan 0.000 0.558 128 G N -0.457 108.554 108.800 0.352 0.000 2.404 128 G HA2 -0.206 3.747 3.960 -0.012 0.000 0.214 128 G HA3 -0.206 3.747 3.960 -0.012 0.000 0.214 128 G C 1.481 176.590 174.900 0.349 0.000 1.189 128 G CA 0.452 45.739 45.100 0.312 0.000 0.789 128 G HN 0.191 nan 8.290 nan 0.000 0.533 129 F N 1.849 121.876 119.950 0.129 0.000 2.146 129 F HA 0.107 4.627 4.527 -0.012 0.000 0.298 129 F C 2.892 178.779 175.800 0.145 0.000 1.096 129 F CA 0.604 58.690 58.000 0.144 0.000 1.275 129 F CB -0.858 38.231 39.000 0.148 0.000 1.008 129 F HN 0.175 nan 8.300 nan 0.000 0.480 130 G N -0.852 108.138 108.800 0.317 0.000 2.469 130 G HA2 -0.263 3.690 3.960 -0.012 0.000 0.220 130 G HA3 -0.263 3.690 3.960 -0.012 0.000 0.220 130 G C 1.743 176.812 174.900 0.281 0.000 1.136 130 G CA 1.673 46.903 45.100 0.218 0.000 0.759 130 G HN 0.321 nan 8.290 nan 0.000 0.562 131 T N 1.254 116.004 114.554 0.327 0.000 2.737 131 T HA -0.013 4.329 4.350 -0.012 0.000 0.265 131 T C 2.428 177.311 174.700 0.304 0.000 1.038 131 T CA 0.888 63.217 62.100 0.380 0.000 1.144 131 T CB -0.210 68.872 68.868 0.355 0.000 0.866 131 T HN 0.163 nan 8.240 nan 0.000 0.434 132 L N 0.807 122.177 121.223 0.246 0.000 2.012 132 L HA -0.163 4.169 4.340 -0.012 0.000 0.210 132 L C 3.082 180.087 176.870 0.224 0.000 1.073 132 L CA 1.411 56.392 54.840 0.235 0.000 0.748 132 L CB -0.764 41.394 42.059 0.165 0.000 0.891 132 L HN 0.260 nan 8.230 nan 0.000 0.431 133 A N 0.096 123.025 122.820 0.181 0.000 1.883 133 A HA -0.198 4.115 4.320 -0.012 0.000 0.217 133 A C 2.261 179.937 177.584 0.153 0.000 1.186 133 A CA 1.554 53.664 52.037 0.121 0.000 0.624 133 A CB -0.744 18.319 19.000 0.105 0.000 0.822 133 A HN 0.361 nan 8.150 nan 0.000 0.444 134 L N -0.543 120.802 121.223 0.203 0.000 2.017 134 L HA -0.184 4.149 4.340 -0.012 0.000 0.208 134 L C 2.569 179.628 176.870 0.315 0.000 1.073 134 L CA 1.323 56.304 54.840 0.235 0.000 0.745 134 L CB -0.638 41.634 42.059 0.354 0.000 0.894 134 L HN 0.267 nan 8.230 nan 0.000 0.432 135 V N -0.403 119.711 119.914 0.334 0.000 2.332 135 V HA -0.336 3.777 4.120 -0.012 0.000 0.248 135 V C 2.226 178.495 176.094 0.293 0.000 1.055 135 V CA 2.034 64.551 62.300 0.361 0.000 1.038 135 V CB -0.668 31.391 31.823 0.392 0.000 0.651 135 V HN 0.340 nan 8.190 nan 0.000 0.450 136 F N 0.285 120.192 119.950 -0.072 0.000 2.075 136 F HA -0.163 4.357 4.527 -0.013 0.000 0.297 136 F C 1.993 177.485 175.800 -0.514 0.000 1.113 136 F CA 1.642 59.260 58.000 -0.637 0.000 1.218 136 F CB -0.355 38.114 39.000 -0.884 0.000 0.984 136 F HN 0.036 nan 8.300 nan 0.000 0.472 137 L N -0.477 120.570 121.223 -0.294 0.000 2.012 137 L HA -0.222 4.110 4.340 -0.012 0.000 0.210 137 L C 2.313 179.004 176.870 -0.298 0.000 1.073 137 L CA 1.811 56.437 54.840 -0.357 0.000 0.748 137 L CB -1.461 40.422 42.059 -0.293 0.000 0.891 137 L HN 0.080 nan 8.230 nan 0.000 0.431 138 F N -1.182 118.726 119.950 -0.071 0.000 2.365 138 F HA -0.137 4.383 4.527 -0.012 0.000 0.300 138 F C 2.792 178.596 175.800 0.008 0.000 1.090 138 F CA 1.251 59.245 58.000 -0.010 0.000 1.408 138 F CB -0.833 38.183 39.000 0.027 0.000 1.060 138 F HN 0.082 nan 8.300 nan 0.000 0.534 139 S N -0.552 115.211 115.700 0.104 0.000 2.402 139 S HA -0.068 4.395 4.470 -0.012 0.000 0.229 139 S C 1.118 175.909 174.600 0.318 0.000 1.021 139 S CA 0.800 59.091 58.200 0.150 0.000 0.974 139 S CB -0.453 62.798 63.200 0.085 0.000 0.800 139 S HN 0.348 nan 8.310 nan 0.000 0.484 140 F N 1.790 121.635 119.950 -0.175 0.000 2.701 140 F HA 0.513 5.032 4.527 -0.013 0.000 0.315 140 F C 0.223 175.950 175.800 -0.121 0.000 1.277 140 F CA -0.904 56.983 58.000 -0.188 0.000 1.180 140 F CB 0.197 38.978 39.000 -0.366 0.000 1.273 140 F HN 0.128 nan 8.300 nan 0.000 0.532 147 L N 1.438 122.683 121.223 0.037 0.000 1.989 147 L HA 0.007 4.340 4.340 -0.012 0.000 0.211 147 L C 2.608 179.611 176.870 0.221 0.000 1.071 147 L CA 1.809 56.707 54.840 0.097 0.000 0.749 147 L CB -1.070 41.031 42.059 0.070 0.000 0.890 147 L HN 0.835 nan 8.230 nan 0.000 0.431 148 L N -1.260 120.046 121.223 0.138 0.000 2.081 148 L HA -0.279 4.053 4.340 -0.012 0.000 0.212 148 L C 2.434 179.357 176.870 0.088 0.000 1.080 148 L CA 1.981 56.880 54.840 0.098 0.000 0.754 148 L CB -0.466 41.628 42.059 0.058 0.000 0.893 148 L HN 0.322 nan 8.230 nan 0.000 0.433 149 M N -0.132 119.526 119.600 0.096 0.000 2.117 149 M HA -0.186 4.287 4.480 -0.012 0.000 0.262 149 M C 2.164 178.535 176.300 0.119 0.000 1.065 149 M CA 1.708 57.065 55.300 0.094 0.000 1.114 149 M CB -0.608 32.055 32.600 0.105 0.000 1.361 149 M HN 0.207 nan 8.290 nan 0.000 0.408 150 L N -1.258 120.067 121.223 0.170 0.000 2.083 150 L HA -0.220 4.113 4.340 -0.012 0.000 0.209 150 L C 2.266 179.224 176.870 0.146 0.000 1.083 150 L CA 1.145 56.111 54.840 0.210 0.000 0.752 150 L CB -0.772 41.456 42.059 0.281 0.000 0.899 150 L HN 0.287 nan 8.230 nan 0.000 0.433 151 I N -0.631 119.992 120.570 0.090 0.000 2.315 151 I HA -0.281 3.882 4.170 -0.012 0.000 0.248 151 I C 2.334 178.433 176.117 -0.029 0.000 1.117 151 I CA 0.967 62.231 61.300 -0.059 0.000 1.404 151 I CB -0.116 37.805 38.000 -0.131 0.000 1.071 151 I HN 0.201 nan 8.210 nan 0.000 0.419 152 L N 0.335 121.559 121.223 0.001 0.000 2.072 152 L HA -0.128 4.205 4.340 -0.012 0.000 0.205 152 L C 2.327 179.182 176.870 -0.025 0.000 1.079 152 L CA 1.742 56.572 54.840 -0.016 0.000 0.752 152 L CB -0.593 41.461 42.059 -0.008 0.000 0.906 152 L HN 0.136 nan 8.230 nan 0.000 0.436 153 I N -0.869 119.703 120.570 0.003 0.000 2.179 153 I HA -0.242 3.920 4.170 -0.012 0.000 0.242 153 I C 2.437 178.554 176.117 0.001 0.000 1.088 153 I CA 1.519 62.807 61.300 -0.019 0.000 1.357 153 I CB -0.923 37.120 38.000 0.071 0.000 1.051 153 I HN 0.353 nan 8.210 nan 0.000 0.409 154 G N 0.175 109.007 108.800 0.053 0.000 2.448 154 G HA2 -0.265 3.688 3.960 -0.012 0.000 0.219 154 G HA3 -0.265 3.688 3.960 -0.012 0.000 0.219 154 G C 1.736 176.654 174.900 0.029 0.000 1.127 154 G CA 0.439 45.582 45.100 0.070 0.000 0.766 154 G HN 0.272 nan 8.290 nan 0.000 0.552 155 M N -0.137 119.456 119.600 -0.011 0.000 2.175 155 M HA 0.105 4.577 4.480 -0.012 0.000 0.264 155 M C 2.400 178.675 176.300 -0.042 0.000 1.063 155 M CA 1.196 56.479 55.300 -0.028 0.000 1.119 155 M CB -0.136 32.438 32.600 -0.043 0.000 1.377 155 M HN 0.222 nan 8.290 nan 0.000 0.415 156 I N 0.155 120.683 120.570 -0.070 0.000 2.179 156 I HA -0.331 3.831 4.170 -0.012 0.000 0.242 156 I C 2.125 178.165 176.117 -0.128 0.000 1.088 156 I CA 1.232 62.463 61.300 -0.116 0.000 1.357 156 I CB -0.380 37.512 38.000 -0.180 0.000 1.051 156 I HN 0.337 nan 8.210 nan 0.000 0.409 157 L N -0.211 120.955 121.223 -0.095 0.000 2.046 157 L HA -0.202 4.131 4.340 -0.012 0.000 0.208 157 L C 2.682 179.545 176.870 -0.011 0.000 1.077 157 L CA 1.186 55.964 54.840 -0.104 0.000 0.747 157 L CB -0.592 41.517 42.059 0.083 0.000 0.896 157 L HN 0.177 nan 8.230 nan 0.000 0.432 158 S N 0.103 115.853 115.700 0.084 0.000 2.368 158 S HA -0.140 4.323 4.470 -0.012 0.000 0.225 158 S C 2.044 176.673 174.600 0.050 0.000 1.030 158 S CA 1.265 59.540 58.200 0.124 0.000 0.999 158 S CB -0.631 62.611 63.200 0.071 0.000 0.844 158 S HN 0.619 nan 8.310 nan 0.000 0.459 159 G N 1.705 110.492 108.800 -0.022 0.000 2.421 159 G HA2 -0.147 3.805 3.960 -0.012 0.000 0.216 159 G HA3 -0.147 3.805 3.960 -0.012 0.000 0.216 159 G C 1.293 176.141 174.900 -0.088 0.000 1.171 159 G CA 0.659 45.730 45.100 -0.049 0.000 0.775 159 G HN 0.330 nan 8.290 nan 0.000 0.543 160 L N -0.090 121.027 121.223 -0.177 0.000 2.017 160 L HA 0.124 4.456 4.340 -0.012 0.000 0.208 160 L C 2.703 179.390 176.870 -0.306 0.000 1.073 160 L CA 1.254 55.919 54.840 -0.293 0.000 0.745 160 L CB -1.115 40.668 42.059 -0.460 0.000 0.894 160 L HN 0.289 nan 8.230 nan 0.000 0.432 161 F N -0.624 119.235 119.950 -0.152 0.000 2.186 161 F HA -0.209 4.310 4.527 -0.013 0.000 0.299 161 F C 2.647 178.389 175.800 -0.097 0.000 1.090 161 F CA 1.011 58.888 58.000 -0.206 0.000 1.307 161 F CB -0.386 38.571 39.000 -0.071 0.000 1.019 161 F HN 0.216 nan 8.300 nan 0.000 0.489 162 S N -0.126 115.655 115.700 0.134 0.000 2.489 162 S HA 0.031 4.493 4.470 -0.012 0.000 0.228 162 S C 1.869 176.496 174.600 0.044 0.000 0.995 162 S CA 0.515 58.771 58.200 0.093 0.000 0.934 162 S CB -0.305 62.932 63.200 0.062 0.000 0.771 162 S HN 0.233 nan 8.310 nan 0.000 0.522 163 A N 1.783 124.600 122.820 -0.006 0.000 1.935 163 A HA 0.385 4.697 4.320 -0.012 0.000 0.214 163 A C 2.172 179.739 177.584 -0.028 0.000 1.178 163 A CA 0.570 52.587 52.037 -0.032 0.000 0.640 163 A CB -0.571 18.387 19.000 -0.070 0.000 0.825 163 A HN 0.504 nan 8.150 nan 0.000 0.447 164 L N -0.522 120.669 121.223 -0.054 0.000 2.109 164 L HA -0.107 4.225 4.340 -0.012 0.000 0.207 164 L C 2.437 179.378 176.870 0.119 0.000 1.086 164 L CA 0.722 55.540 54.840 -0.036 0.000 0.760 164 L CB -0.528 41.349 42.059 -0.304 0.000 0.910 164 L HN 0.211 nan 8.230 nan 0.000 0.437 165 V N -0.816 119.208 119.914 0.182 0.000 2.343 165 V HA -0.271 3.841 4.120 -0.012 0.000 0.247 165 V C 2.592 178.742 176.094 0.093 0.000 1.051 165 V CA 2.020 64.434 62.300 0.191 0.000 1.036 165 V CB -0.261 31.678 31.823 0.193 0.000 0.654 165 V HN 0.365 nan 8.190 nan 0.000 0.451 166 S N -0.520 115.222 115.700 0.069 0.000 2.383 166 S HA -0.079 4.384 4.470 -0.012 0.000 0.227 166 S C 1.884 176.522 174.600 0.064 0.000 1.026 166 S CA 1.195 59.429 58.200 0.056 0.000 0.981 166 S CB -0.266 62.949 63.200 0.026 0.000 0.818 166 S HN 0.468 nan 8.310 nan 0.000 0.472 167 L N 1.227 122.471 121.223 0.034 0.000 1.994 167 L HA -0.089 4.244 4.340 -0.012 0.000 0.208 167 L C 2.089 178.971 176.870 0.019 0.000 1.071 167 L CA 1.459 56.321 54.840 0.036 0.000 0.745 167 L CB -0.465 41.590 42.059 -0.008 0.000 0.892 167 L HN 0.349 nan 8.230 nan 0.000 0.431 168 L N -0.219 120.952 121.223 -0.088 0.000 2.012 168 L HA -0.294 4.039 4.340 -0.012 0.000 0.210 168 L C 2.817 179.637 176.870 -0.084 0.000 1.073 168 L CA 1.960 56.622 54.840 -0.296 0.000 0.748 168 L CB -0.669 41.148 42.059 -0.402 0.000 0.891 168 L HN 0.502 nan 8.230 nan 0.000 0.431 169 Q N -0.959 118.849 119.800 0.014 0.000 2.291 169 Q HA -0.263 4.070 4.340 -0.012 0.000 0.205 169 Q C 2.094 178.136 176.000 0.069 0.000 0.970 169 Q CA 1.674 57.509 55.803 0.054 0.000 0.876 169 Q CB -0.610 28.162 28.738 0.056 0.000 0.935 169 Q HN 0.593 nan 8.270 nan 0.000 0.455 170 Y N 2.549 122.844 120.300 -0.008 0.000 2.286 170 Y HA -0.002 4.541 4.550 -0.012 0.000 0.293 170 Y C 1.902 177.809 175.900 0.012 0.000 1.124 170 Y CA 1.171 59.270 58.100 -0.002 0.000 1.178 170 Y CB 0.239 38.693 38.460 -0.010 0.000 1.010 170 Y HN 0.262 nan 8.280 nan 0.000 0.536 171 I N -0.310 120.240 120.570 -0.035 0.000 3.810 171 I HA 0.251 4.413 4.170 -0.012 0.000 0.322 171 I C 0.318 176.476 176.117 0.068 0.000 1.288 171 I CA -0.123 61.148 61.300 -0.049 0.000 1.143 171 I CB -0.457 37.582 38.000 0.065 0.000 1.012 171 I HN 0.127 nan 8.210 nan 0.000 0.423 172 S N 0.297 116.039 115.700 0.071 0.000 2.608 172 S HA 0.308 4.770 4.470 -0.012 0.000 0.291 172 S C -0.271 174.289 174.600 -0.065 0.000 1.146 172 S CA -0.727 57.524 58.200 0.085 0.000 1.043 172 S CB 1.765 65.058 63.200 0.155 0.000 1.037 172 S HN 0.341 nan 8.310 nan 0.000 0.520 173 D N 1.001 121.333 120.400 -0.113 0.000 2.472 173 D HA 0.037 4.670 4.640 -0.012 0.000 0.248 173 D C 1.180 177.416 176.300 -0.106 0.000 1.174 173 D CA 0.459 54.389 54.000 -0.117 0.000 0.883 173 D CB 0.799 41.519 40.800 -0.133 0.000 1.149 173 D HN 0.632 nan 8.370 nan 0.000 0.488 174 T N 2.540 117.035 114.554 -0.098 0.000 3.113 174 T HA -0.082 4.261 4.350 -0.012 0.000 0.263 174 T C 1.255 175.903 174.700 -0.088 0.000 1.143 174 T CA 0.788 62.834 62.100 -0.090 0.000 1.090 174 T CB -0.071 68.750 68.868 -0.079 0.000 0.922 174 T HN 0.368 nan 8.240 nan 0.000 0.521 175 E N 0.947 121.095 120.200 -0.086 0.000 2.033 175 E HA -0.011 4.332 4.350 -0.012 0.000 0.189 175 E C 2.011 178.558 176.600 -0.089 0.000 0.979 175 E CA 0.973 57.326 56.400 -0.078 0.000 0.802 175 E CB -0.061 29.598 29.700 -0.068 0.000 0.763 175 E HN 0.637 nan 8.360 nan 0.000 0.449 176 E N 0.381 120.521 120.200 -0.100 0.000 2.406 176 E HA -0.010 4.332 4.350 -0.012 0.000 0.204 176 E C 1.866 178.389 176.600 -0.127 0.000 0.820 176 E CA 0.229 56.566 56.400 -0.107 0.000 1.136 176 E CB 0.157 29.802 29.700 -0.092 0.000 1.129 176 E HN -0.083 nan 8.360 nan 0.000 0.530 177 K N 1.568 121.886 120.400 -0.135 0.000 1.991 177 K HA -0.096 4.216 4.320 -0.012 0.000 0.212 177 K C 2.348 178.877 176.600 -0.119 0.000 1.049 177 K CA 1.468 57.669 56.287 -0.144 0.000 0.932 177 K CB -0.548 31.846 32.500 -0.176 0.000 0.717 177 K HN 0.158 nan 8.250 nan 0.000 0.441 178 L N 0.920 122.077 121.223 -0.111 0.000 1.971 178 L HA -0.122 4.211 4.340 -0.012 0.000 0.215 178 L C -0.975 175.790 176.870 -0.176 0.000 1.072 178 L CA 2.241 57.018 54.840 -0.105 0.000 0.758 178 L CB -1.784 40.219 42.059 -0.093 0.000 0.889 178 L HN 0.148 nan 8.230 nan 0.000 0.433 179 P HA -0.096 nan 4.420 nan 0.000 0.218 179 P C 1.894 178.872 177.300 -0.536 0.000 1.148 179 P CA 1.548 64.319 63.100 -0.548 0.000 0.822 179 P CB 0.091 31.500 31.700 -0.485 0.000 0.784 180 S N -0.854 114.696 115.700 -0.249 0.000 2.355 180 S HA -0.089 4.374 4.470 -0.012 0.000 0.222 180 S C 1.880 176.481 174.600 0.002 0.000 1.031 180 S CA 0.999 59.137 58.200 -0.103 0.000 0.993 180 S CB -0.991 62.158 63.200 -0.085 0.000 0.859 180 S HN 0.121 nan 8.310 nan 0.000 0.453 181 I N 1.279 121.837 120.570 -0.019 0.000 2.142 181 I HA -0.155 4.007 4.170 -0.012 0.000 0.240 181 I C 2.231 178.432 176.117 0.140 0.000 1.078 181 I CA 0.959 62.304 61.300 0.076 0.000 1.343 181 I CB -0.624 37.398 38.000 0.037 0.000 1.046 181 I HN 0.135 nan 8.210 nan 0.000 0.405 182 V N 0.878 120.814 119.914 0.037 0.000 2.282 182 V HA -0.321 3.792 4.120 -0.012 0.000 0.249 182 V C 2.247 178.522 176.094 0.302 0.000 1.057 182 V CA 2.143 64.505 62.300 0.102 0.000 1.032 182 V CB -0.734 31.091 31.823 0.003 0.000 0.645 182 V HN 0.344 nan 8.190 nan 0.000 0.447 183 F N -2.059 117.935 119.950 0.073 0.000 2.293 183 F HA -0.146 4.374 4.527 -0.012 0.000 0.297 183 F C 2.270 178.111 175.800 0.069 0.000 1.089 183 F CA 0.970 58.999 58.000 0.050 0.000 1.377 183 F CB -0.264 38.763 39.000 0.044 0.000 1.051 183 F HN 0.319 nan 8.300 nan 0.000 0.511 184 W N 1.630 123.021 121.300 0.151 0.000 2.402 184 W HA -0.101 4.552 4.660 -0.011 0.000 0.286 184 W C 1.678 178.222 176.519 0.042 0.000 1.221 184 W CA 1.236 58.624 57.345 0.071 0.000 1.257 184 W CB -0.351 29.132 29.460 0.038 0.000 1.120 184 W HN -0.110 nan 8.180 nan 0.000 0.551 185 L N 0.389 121.628 121.223 0.027 0.000 2.456 185 L HA -0.151 4.182 4.340 -0.012 0.000 0.224 185 L C 2.156 178.901 176.870 -0.208 0.000 1.148 185 L CA 0.739 55.483 54.840 -0.161 0.000 0.825 185 L CB -0.542 41.537 42.059 0.035 0.000 0.937 185 L HN 0.086 nan 8.230 nan 0.000 0.450 186 M N -0.805 118.706 119.600 -0.148 0.000 2.501 186 M HA 0.164 4.637 4.480 -0.012 0.000 0.261 186 M C 0.962 177.112 176.300 -0.250 0.000 1.129 186 M CA 0.376 55.585 55.300 -0.152 0.000 1.126 186 M CB 0.141 32.683 32.600 -0.097 0.000 1.359 186 M HN 0.285 nan 8.290 nan 0.000 0.471 187 G N 1.910 110.502 108.800 -0.346 0.000 3.116 187 G HA2 -0.134 3.819 3.960 -0.012 0.000 0.685 187 G HA3 -0.134 3.819 3.960 -0.012 0.000 0.685 187 G C -0.319 174.349 174.900 -0.387 0.000 1.327 187 G CA 0.073 44.930 45.100 -0.405 0.000 1.107 187 G HN 0.633 nan 8.290 nan 0.000 0.591 188 S N 0.659 116.099 115.700 -0.433 0.000 2.636 188 S HA 0.744 5.207 4.470 -0.012 0.000 0.266 188 S C -0.109 174.207 174.600 -0.474 0.000 1.147 188 S CA -0.298 57.605 58.200 -0.495 0.000 0.815 188 S CB 0.868 63.923 63.200 -0.243 0.000 1.119 188 S HN 1.126 nan 8.310 nan 0.000 0.470 189 F N 0.608 120.517 119.950 -0.069 0.000 2.654 189 F HA 0.475 4.995 4.527 -0.013 0.000 0.303 189 F C 2.228 177.998 175.800 -0.051 0.000 1.099 189 F CA -0.260 57.699 58.000 -0.069 0.000 1.270 189 F CB 0.349 39.295 39.000 -0.089 0.000 1.024 189 F HN 0.778 nan 8.300 nan 0.000 0.548 190 A N 0.198 123.064 122.820 0.077 0.000 1.972 190 A HA -0.178 4.134 4.320 -0.012 0.000 0.219 190 A C 1.947 179.564 177.584 0.055 0.000 1.169 190 A CA 2.063 54.128 52.037 0.047 0.000 0.635 190 A CB -0.991 18.014 19.000 0.008 0.000 0.810 190 A HN 0.301 nan 8.150 nan 0.000 0.446 191 T N -1.144 113.454 114.554 0.073 0.000 3.258 191 T HA 0.376 4.718 4.350 -0.012 0.000 0.259 191 T C 0.264 175.015 174.700 0.085 0.000 0.963 191 T CA 0.242 62.388 62.100 0.077 0.000 0.919 191 T CB -0.744 68.179 68.868 0.091 0.000 1.110 191 T HN 0.430 nan 8.240 nan 0.000 0.550 192 S N 2.041 117.784 115.700 0.072 0.000 2.545 192 S HA 0.624 5.087 4.470 -0.012 0.000 0.275 192 S C -0.208 174.375 174.600 -0.027 0.000 1.299 192 S CA -0.806 57.417 58.200 0.038 0.000 1.048 192 S CB 0.612 63.819 63.200 0.011 0.000 0.938 192 S HN 0.783 nan 8.310 nan 0.000 0.496 193 N N 0.807 119.491 118.700 -0.026 0.000 2.774 193 N HA 0.414 5.147 4.740 -0.012 0.000 0.264 193 N C -0.369 175.108 175.510 -0.056 0.000 1.415 193 N CA -1.270 51.750 53.050 -0.050 0.000 0.815 193 N CB -0.192 38.341 38.487 0.077 0.000 1.514 193 N HN 0.579 nan 8.380 nan 0.000 0.523 194 W N -0.383 120.966 121.300 0.081 0.000 2.392 194 W HA 0.003 4.656 4.660 -0.012 0.000 0.279 194 W C 2.000 178.585 176.519 0.110 0.000 1.225 194 W CA 1.072 58.461 57.345 0.075 0.000 1.233 194 W CB 0.084 29.575 29.460 0.052 0.000 1.122 194 W HN 0.769 nan 8.180 nan 0.000 0.561 195 E N 0.890 121.280 120.200 0.318 0.000 2.072 195 E HA -0.208 4.135 4.350 -0.012 0.000 0.191 195 E C 1.872 178.653 176.600 0.302 0.000 0.985 195 E CA 1.261 57.829 56.400 0.281 0.000 0.801 195 E CB -0.023 29.809 29.700 0.220 0.000 0.750 195 E HN 0.233 nan 8.360 nan 0.000 0.452 196 K N 0.470 121.029 120.400 0.266 0.000 2.062 196 K HA -0.050 4.262 4.320 -0.012 0.000 0.205 196 K C 2.329 179.108 176.600 0.299 0.000 1.051 196 K CA 0.765 57.229 56.287 0.296 0.000 0.941 196 K CB -0.161 32.480 32.500 0.235 0.000 0.719 196 K HN 0.188 nan 8.250 nan 0.000 0.440 197 L N 1.329 122.673 121.223 0.201 0.000 2.012 197 L HA -0.225 4.107 4.340 -0.012 0.000 0.210 197 L C 2.124 179.193 176.870 0.332 0.000 1.073 197 L CA 1.475 56.434 54.840 0.197 0.000 0.748 197 L CB -0.194 41.875 42.059 0.018 0.000 0.891 197 L HN 0.248 nan 8.230 nan 0.000 0.431 198 L N -1.613 119.808 121.223 0.330 0.000 2.201 198 L HA -0.234 4.099 4.340 -0.012 0.000 0.212 198 L C 2.439 179.518 176.870 0.348 0.000 1.105 198 L CA 0.854 55.892 54.840 0.330 0.000 0.775 198 L CB -0.573 41.655 42.059 0.283 0.000 0.913 198 L HN 0.253 nan 8.230 nan 0.000 0.440 199 F N 0.610 120.690 119.950 0.216 0.000 2.113 199 F HA -0.273 4.246 4.527 -0.012 0.000 0.297 199 F C 2.288 178.175 175.800 0.146 0.000 1.103 199 F CA 1.478 59.568 58.000 0.151 0.000 1.248 199 F CB -0.401 38.639 39.000 0.067 0.000 0.999 199 F HN -0.022 nan 8.300 nan 0.000 0.475 200 F N -0.516 119.416 119.950 -0.031 0.000 2.206 200 F HA -0.118 4.401 4.527 -0.013 0.000 0.298 200 F C 2.152 177.958 175.800 0.010 0.000 1.090 200 F CA 1.319 59.249 58.000 -0.117 0.000 1.323 200 F CB -0.800 38.206 39.000 0.010 0.000 1.028 200 F HN 0.059 nan 8.300 nan 0.000 0.492 201 F N 0.437 120.364 119.950 -0.037 0.000 2.154 201 F HA -0.234 4.285 4.527 -0.012 0.000 0.301 201 F C 2.006 177.770 175.800 -0.060 0.000 1.087 201 F CA 1.831 59.821 58.000 -0.015 0.000 1.274 201 F CB -0.575 38.495 39.000 0.117 0.000 1.009 201 F HN -0.134 nan 8.300 nan 0.000 0.485 202 V N 1.041 120.941 119.914 -0.024 0.000 2.261 202 V HA -0.231 3.881 4.120 -0.012 0.000 0.246 202 V C -0.303 175.633 176.094 -0.263 0.000 1.047 202 V CA 2.371 64.609 62.300 -0.103 0.000 1.015 202 V CB -1.900 29.903 31.823 -0.034 0.000 0.642 202 V HN 0.224 nan 8.190 nan 0.000 0.446 203 P HA -0.163 nan 4.420 nan 0.000 0.217 203 P C 1.736 178.804 177.300 -0.387 0.000 1.150 203 P CA 1.388 64.301 63.100 -0.313 0.000 0.832 203 P CB -0.132 31.375 31.700 -0.322 0.000 0.787 204 F N 0.395 119.890 119.950 -0.758 0.000 2.069 204 F HA -0.223 4.296 4.527 -0.013 0.000 0.298 204 F C 1.972 177.445 175.800 -0.546 0.000 1.113 204 F CA 1.247 58.784 58.000 -0.772 0.000 1.214 204 F CB -0.834 37.501 39.000 -1.109 0.000 0.978 204 F HN -0.222 nan 8.300 nan 0.000 0.474 205 L N 0.070 120.805 121.223 -0.813 0.000 2.093 205 L HA -0.159 4.174 4.340 -0.012 0.000 0.208 205 L C 2.105 178.691 176.870 -0.473 0.000 1.085 205 L CA 1.323 55.707 54.840 -0.760 0.000 0.755 205 L CB -0.943 40.695 42.059 -0.701 0.000 0.904 205 L HN 0.283 nan 8.230 nan 0.000 0.435 206 L N -0.768 120.240 121.223 -0.357 0.000 1.961 206 L HA -0.257 4.075 4.340 -0.012 0.000 0.210 206 L C 2.630 179.372 176.870 -0.214 0.000 1.072 206 L CA 2.100 56.809 54.840 -0.219 0.000 0.749 206 L CB -1.318 40.651 42.059 -0.150 0.000 0.889 206 L HN 0.411 nan 8.230 nan 0.000 0.432 207 C N -0.538 118.617 119.300 -0.241 0.000 2.413 207 C HA -0.158 4.295 4.460 -0.012 0.000 0.276 207 C C 2.981 177.836 174.990 -0.226 0.000 1.236 207 C CA 1.228 60.125 59.018 -0.202 0.000 1.735 207 C CB -1.031 26.584 27.740 -0.208 0.000 2.031 207 C HN 0.591 nan 8.230 nan 0.000 0.474 208 S N 0.818 116.294 115.700 -0.373 0.000 2.399 208 S HA -0.146 4.317 4.470 -0.012 0.000 0.231 208 S C 2.033 176.488 174.600 -0.241 0.000 1.022 208 S CA 1.582 59.563 58.200 -0.364 0.000 0.983 208 S CB -0.294 62.499 63.200 -0.679 0.000 0.803 208 S HN 0.689 nan 8.310 nan 0.000 0.480 209 S N 1.585 117.144 115.700 -0.234 0.000 2.357 209 S HA 0.067 4.529 4.470 -0.012 0.000 0.221 209 S C 1.819 176.368 174.600 -0.084 0.000 1.031 209 S CA 0.901 59.015 58.200 -0.142 0.000 0.982 209 S CB -0.351 62.769 63.200 -0.133 0.000 0.853 209 S HN 0.426 nan 8.310 nan 0.000 0.458 210 I N 1.572 122.095 120.570 -0.079 0.000 2.142 210 I HA -0.195 3.968 4.170 -0.012 0.000 0.240 210 I C 2.148 178.247 176.117 -0.030 0.000 1.078 210 I CA 1.171 62.448 61.300 -0.038 0.000 1.343 210 I CB -0.523 37.464 38.000 -0.021 0.000 1.046 210 I HN 0.214 nan 8.210 nan 0.000 0.405 211 L N 0.303 121.497 121.223 -0.048 0.000 2.081 211 L HA -0.250 4.083 4.340 -0.012 0.000 0.212 211 L C 2.557 179.417 176.870 -0.017 0.000 1.080 211 L CA 1.429 56.248 54.840 -0.035 0.000 0.754 211 L CB -0.467 41.563 42.059 -0.049 0.000 0.893 211 L HN 0.308 nan 8.230 nan 0.000 0.433 212 L N -0.683 120.524 121.223 -0.026 0.000 2.156 212 L HA -0.151 4.181 4.340 -0.012 0.000 0.208 212 L C 2.772 179.658 176.870 0.027 0.000 1.095 212 L CA 1.293 56.136 54.840 0.004 0.000 0.770 212 L CB -0.371 41.680 42.059 -0.013 0.000 0.914 212 L HN 0.391 nan 8.230 nan 0.000 0.439 213 S N -0.557 115.152 115.700 0.014 0.000 2.453 213 S HA -0.054 4.409 4.470 -0.012 0.000 0.231 213 S C 1.587 176.220 174.600 0.054 0.000 1.005 213 S CA 0.488 58.707 58.200 0.031 0.000 0.949 213 S CB -0.256 62.953 63.200 0.015 0.000 0.774 213 S HN 0.406 nan 8.310 nan 0.000 0.510 214 L N 1.523 122.770 121.223 0.040 0.000 2.653 214 L HA 0.281 4.613 4.340 -0.012 0.000 0.231 214 L C 2.335 179.233 176.870 0.048 0.000 1.153 214 L CA -0.023 54.842 54.840 0.043 0.000 0.933 214 L CB -0.236 41.825 42.059 0.004 0.000 1.175 214 L HN 0.332 nan 8.230 nan 0.000 0.473 215 S N 0.316 116.064 115.700 0.081 0.000 2.368 215 S HA -0.287 4.176 4.470 -0.012 0.000 0.226 215 S C 1.636 176.323 174.600 0.144 0.000 1.044 215 S CA 2.217 60.482 58.200 0.108 0.000 1.062 215 S CB -0.217 63.062 63.200 0.133 0.000 0.931 215 S HN 0.684 nan 8.310 nan 0.000 0.440 216 W N 2.277 123.586 121.300 0.014 0.000 2.409 216 W HA 0.087 4.740 4.660 -0.012 0.000 0.299 216 W C 2.272 178.784 176.519 -0.011 0.000 1.203 216 W CA 0.867 58.220 57.345 0.014 0.000 1.298 216 W CB -0.300 29.165 29.460 0.008 0.000 1.127 216 W HN 0.141 nan 8.180 nan 0.000 0.528 217 R N 0.570 121.078 120.500 0.013 0.000 2.159 217 R HA -0.151 4.181 4.340 -0.012 0.000 0.237 217 R C 2.027 178.131 176.300 -0.328 0.000 1.131 217 R CA 1.386 57.370 56.100 -0.194 0.000 0.982 217 R CB -1.400 28.895 30.300 -0.008 0.000 0.868 217 R HN 0.390 nan 8.270 nan 0.000 0.453 218 L N 0.983 122.023 121.223 -0.306 0.000 2.265 218 L HA -0.169 4.163 4.340 -0.012 0.000 0.215 218 L C 1.756 178.288 176.870 -0.563 0.000 1.117 218 L CA 0.869 55.440 54.840 -0.448 0.000 0.782 218 L CB -0.524 41.202 42.059 -0.554 0.000 0.914 218 L HN 0.149 nan 8.230 nan 0.000 0.441 219 N N 0.409 118.822 118.700 -0.478 0.000 2.289 219 N HA -0.116 4.617 4.740 -0.012 0.000 0.184 219 N C 1.787 177.093 175.510 -0.340 0.000 1.016 219 N CA 1.093 53.948 53.050 -0.326 0.000 0.872 219 N CB -0.143 38.084 38.487 -0.433 0.000 0.973 219 N HN 0.391 nan 8.380 nan 0.000 0.433 220 L N -0.003 120.971 121.223 -0.416 0.000 2.551 220 L HA -0.018 4.315 4.340 -0.012 0.000 0.228 220 L C 1.433 178.175 176.870 -0.214 0.000 1.153 220 L CA 0.039 54.698 54.840 -0.300 0.000 0.851 220 L CB -0.172 41.711 42.059 -0.293 0.000 0.959 220 L HN 0.043 nan 8.230 nan 0.000 0.451 221 L N -0.031 121.051 121.223 -0.235 0.000 2.275 221 L HA -0.118 4.215 4.340 -0.012 0.000 0.215 221 L C 2.686 179.463 176.870 -0.156 0.000 1.119 221 L CA 1.654 56.371 54.840 -0.206 0.000 0.790 221 L CB -0.857 41.052 42.059 -0.250 0.000 0.919 221 L HN 0.346 nan 8.230 nan 0.000 0.443 222 S N -2.093 113.529 115.700 -0.131 0.000 2.527 222 S HA 0.054 4.516 4.470 -0.012 0.000 0.222 222 S C 0.867 175.422 174.600 -0.074 0.000 0.985 222 S CA -0.319 57.833 58.200 -0.082 0.000 0.921 222 S CB -0.271 62.898 63.200 -0.052 0.000 0.772 222 S HN 0.080 nan 8.310 nan 0.000 0.529 223 L N 2.760 123.930 121.223 -0.090 0.000 2.467 223 L HA 0.417 4.749 4.340 -0.012 0.000 0.270 223 L C 0.382 177.217 176.870 -0.058 0.000 1.205 223 L CA 0.330 55.128 54.840 -0.070 0.000 0.828 223 L CB 0.115 42.128 42.059 -0.076 0.000 1.101 223 L HN 0.145 nan 8.230 nan 0.000 0.479 224 D N 0.161 120.537 120.400 -0.041 0.000 2.340 224 D HA 0.091 4.724 4.640 -0.012 0.000 0.251 224 D C 0.913 177.194 176.300 -0.031 0.000 1.080 224 D CA -0.287 53.692 54.000 -0.034 0.000 0.971 224 D CB 1.010 41.796 40.800 -0.023 0.000 1.137 224 D HN 0.611 nan 8.370 nan 0.000 0.475 225 E N 1.119 121.303 120.200 -0.027 0.000 2.068 225 E HA -0.326 4.017 4.350 -0.012 0.000 0.207 225 E C 1.293 177.883 176.600 -0.016 0.000 1.032 225 E CA 1.810 58.197 56.400 -0.021 0.000 0.839 225 E CB 0.170 29.860 29.700 -0.016 0.000 0.758 225 E HN 0.327 nan 8.360 nan 0.000 0.457 226 K N -0.156 120.236 120.400 -0.013 0.000 2.009 226 K HA -0.238 4.075 4.320 -0.012 0.000 0.210 226 K C 2.319 178.914 176.600 -0.009 0.000 1.049 226 K CA 1.658 57.939 56.287 -0.009 0.000 0.929 226 K CB -0.202 32.294 32.500 -0.007 0.000 0.714 226 K HN 0.101 nan 8.250 nan 0.000 0.440 227 E N 0.834 121.027 120.200 -0.012 0.000 2.110 227 E HA -0.143 4.200 4.350 -0.012 0.000 0.193 227 E C 1.688 178.280 176.600 -0.013 0.000 0.988 227 E CA 1.400 57.793 56.400 -0.010 0.000 0.804 227 E CB -0.121 29.571 29.700 -0.014 0.000 0.745 227 E HN 0.303 nan 8.360 nan 0.000 0.458 228 A N 0.942 123.750 122.820 -0.021 0.000 1.902 228 A HA -0.182 4.130 4.320 -0.012 0.000 0.217 228 A C 2.180 179.758 177.584 -0.011 0.000 1.181 228 A CA 1.679 53.702 52.037 -0.024 0.000 0.623 228 A CB -0.532 18.447 19.000 -0.035 0.000 0.818 228 A HN 0.073 nan 8.150 nan 0.000 0.443 229 K N -0.039 120.356 120.400 -0.008 0.000 2.057 229 K HA -0.019 4.294 4.320 -0.012 0.000 0.206 229 K C 2.193 178.795 176.600 0.003 0.000 1.050 229 K CA 1.397 57.683 56.287 -0.001 0.000 0.935 229 K CB -0.611 31.887 32.500 -0.002 0.000 0.715 229 K HN 0.383 nan 8.250 nan 0.000 0.439 230 A N 0.952 123.773 122.820 0.002 0.000 1.933 230 A HA -0.084 4.229 4.320 -0.012 0.000 0.218 230 A C 2.076 179.668 177.584 0.013 0.000 1.175 230 A CA 1.074 53.115 52.037 0.007 0.000 0.628 230 A CB -0.431 18.572 19.000 0.006 0.000 0.814 230 A HN 0.294 nan 8.150 nan 0.000 0.444 231 L N -0.762 120.469 121.223 0.013 0.000 2.627 231 L HA 0.155 4.488 4.340 -0.012 0.000 0.233 231 L C 1.613 178.500 176.870 0.029 0.000 1.144 231 L CA 0.418 55.273 54.840 0.025 0.000 0.892 231 L CB -0.478 41.595 42.059 0.024 0.000 1.039 231 L HN 0.593 nan 8.230 nan 0.000 0.442 232 G N 0.350 109.163 108.800 0.020 0.000 2.168 232 G HA2 -0.266 3.687 3.960 -0.012 0.000 0.257 232 G HA3 -0.266 3.687 3.960 -0.012 0.000 0.257 232 G C 0.264 175.177 174.900 0.022 0.000 0.997 232 G CA 0.205 45.319 45.100 0.022 0.000 0.708 232 G HN 0.166 nan 8.290 nan 0.000 0.520 233 V N 0.490 120.411 119.914 0.011 0.000 2.488 233 V HA 0.278 4.391 4.120 -0.012 0.000 0.277 233 V C 0.866 176.960 176.094 0.001 0.000 1.046 233 V CA 0.048 62.349 62.300 0.000 0.000 0.986 233 V CB 1.431 33.237 31.823 -0.028 0.000 0.989 233 V HN 0.313 nan 8.190 nan 0.000 0.475 234 K N 4.913 125.318 120.400 0.009 0.000 2.229 234 K HA 0.219 4.532 4.320 -0.012 0.000 0.247 234 K C 0.784 177.394 176.600 0.018 0.000 1.117 234 K CA -0.395 55.905 56.287 0.022 0.000 1.036 234 K CB 0.569 33.091 32.500 0.037 0.000 1.654 234 K HN 0.579 nan 8.250 nan 0.000 0.405 235 M N 2.183 121.783 119.600 -0.001 0.000 2.110 235 M HA -0.315 4.158 4.480 -0.012 0.000 0.257 235 M C 2.039 178.336 176.300 -0.005 0.000 1.071 235 M CA 2.309 57.592 55.300 -0.028 0.000 1.096 235 M CB -0.405 32.171 32.600 -0.040 0.000 1.300 235 M HN 0.675 nan 8.290 nan 0.000 0.411 236 A N -0.212 122.652 122.820 0.073 0.000 1.859 236 A HA -0.171 4.142 4.320 -0.012 0.000 0.217 236 A C -0.084 177.682 177.584 0.304 0.000 1.198 236 A CA 2.293 54.455 52.037 0.209 0.000 0.629 236 A CB -2.400 16.799 19.000 0.331 0.000 0.830 236 A HN 0.481 nan 8.150 nan 0.000 0.446 237 P HA -0.136 nan 4.420 nan 0.000 0.215 237 P C 1.693 179.083 177.300 0.150 0.000 1.153 237 P CA 1.019 64.256 63.100 0.228 0.000 0.853 237 P CB -0.093 31.688 31.700 0.135 0.000 0.788 238 L N -0.343 120.918 121.223 0.064 0.000 2.017 238 L HA -0.120 4.213 4.340 -0.012 0.000 0.208 238 L C 2.344 179.188 176.870 -0.044 0.000 1.073 238 L CA 1.854 56.695 54.840 0.002 0.000 0.745 238 L CB -0.893 41.143 42.059 -0.038 0.000 0.894 238 L HN -0.217 nan 8.230 nan 0.000 0.432 239 R N -1.522 118.904 120.500 -0.123 0.000 2.083 239 R HA -0.211 4.121 4.340 -0.012 0.000 0.237 239 R C 2.153 178.306 176.300 -0.244 0.000 1.137 239 R CA 2.361 58.289 56.100 -0.286 0.000 0.951 239 R CB -0.689 29.313 30.300 -0.497 0.000 0.851 239 R HN 0.474 nan 8.270 nan 0.000 0.434 240 W N 0.736 122.046 121.300 0.018 0.000 2.388 240 W HA -0.102 4.552 4.660 -0.011 0.000 0.294 240 W C 2.130 178.660 176.519 0.018 0.000 1.212 240 W CA 0.263 57.623 57.345 0.026 0.000 1.271 240 W CB -0.243 29.233 29.460 0.027 0.000 1.126 240 W HN 0.098 nan 8.180 nan 0.000 0.535 241 L N 0.042 121.389 121.223 0.207 0.000 2.046 241 L HA -0.217 4.115 4.340 -0.012 0.000 0.208 241 L C 1.950 178.904 176.870 0.141 0.000 1.077 241 L CA 1.485 56.413 54.840 0.147 0.000 0.747 241 L CB -0.697 41.410 42.059 0.081 0.000 0.896 241 L HN -0.096 nan 8.230 nan 0.000 0.432 242 V N 0.066 120.015 119.914 0.059 0.000 2.379 242 V HA -0.279 3.834 4.120 -0.012 0.000 0.245 242 V C 2.418 178.529 176.094 0.029 0.000 1.044 242 V CA 1.534 63.840 62.300 0.011 0.000 1.036 242 V CB -0.186 31.599 31.823 -0.064 0.000 0.664 242 V HN 0.339 nan 8.190 nan 0.000 0.453 243 I N -0.586 120.012 120.570 0.047 0.000 2.208 243 I HA -0.276 3.886 4.170 -0.012 0.000 0.245 243 I C 2.337 178.530 176.117 0.126 0.000 1.097 243 I CA 1.971 63.322 61.300 0.086 0.000 1.363 243 I CB -0.379 37.687 38.000 0.109 0.000 1.051 243 I HN 0.359 nan 8.210 nan 0.000 0.413 244 F N 1.653 121.620 119.950 0.028 0.000 2.075 244 F HA -0.197 4.322 4.527 -0.013 0.000 0.297 244 F C 2.199 177.924 175.800 -0.125 0.000 1.113 244 F CA 1.691 59.648 58.000 -0.072 0.000 1.218 244 F CB -0.347 38.611 39.000 -0.071 0.000 0.984 244 F HN -0.132 nan 8.300 nan 0.000 0.472 245 L N -0.754 120.398 121.223 -0.119 0.000 2.083 245 L HA -0.203 4.129 4.340 -0.012 0.000 0.209 245 L C 2.750 179.497 176.870 -0.205 0.000 1.083 245 L CA 1.456 56.165 54.840 -0.219 0.000 0.752 245 L CB -1.052 40.983 42.059 -0.040 0.000 0.899 245 L HN 0.239 nan 8.230 nan 0.000 0.433 246 S N 0.042 115.676 115.700 -0.110 0.000 2.368 246 S HA -0.115 4.347 4.470 -0.012 0.000 0.224 246 S C 1.982 176.536 174.600 -0.077 0.000 1.029 246 S CA 1.405 59.571 58.200 -0.056 0.000 0.988 246 S CB -0.344 62.854 63.200 -0.003 0.000 0.838 246 S HN 0.514 nan 8.310 nan 0.000 0.462 247 G N 0.004 108.721 108.800 -0.138 0.000 2.421 247 G HA2 -0.057 3.895 3.960 -0.012 0.000 0.217 247 G HA3 -0.057 3.895 3.960 -0.012 0.000 0.217 247 G C 1.631 176.367 174.900 -0.273 0.000 1.143 247 G CA 0.885 45.894 45.100 -0.153 0.000 0.784 247 G HN 0.550 nan 8.290 nan 0.000 0.541 248 S N 0.329 115.721 115.700 -0.513 0.000 2.368 248 S HA 0.008 4.471 4.470 -0.012 0.000 0.224 248 S C 2.282 176.810 174.600 -0.120 0.000 1.029 248 S CA 0.574 58.474 58.200 -0.500 0.000 0.988 248 S CB -0.223 62.535 63.200 -0.736 0.000 0.838 248 S HN 0.307 nan 8.310 nan 0.000 0.462 249 L N 0.942 122.113 121.223 -0.086 0.000 1.989 249 L HA -0.129 4.204 4.340 -0.012 0.000 0.211 249 L C 2.362 179.353 176.870 0.202 0.000 1.071 249 L CA 1.125 56.014 54.840 0.081 0.000 0.749 249 L CB -0.629 41.488 42.059 0.098 0.000 0.890 249 L HN 0.203 nan 8.230 nan 0.000 0.431 250 V N -0.195 119.792 119.914 0.122 0.000 2.343 250 V HA -0.301 3.811 4.120 -0.012 0.000 0.247 250 V C 2.693 178.873 176.094 0.144 0.000 1.051 250 V CA 1.762 64.142 62.300 0.133 0.000 1.036 250 V CB -0.853 31.030 31.823 0.101 0.000 0.654 250 V HN 0.506 nan 8.190 nan 0.000 0.451 251 A N -0.933 121.973 122.820 0.142 0.000 1.883 251 A HA -0.273 4.039 4.320 -0.012 0.000 0.217 251 A C 2.330 180.070 177.584 0.260 0.000 1.186 251 A CA 2.339 54.505 52.037 0.214 0.000 0.624 251 A CB -1.156 18.023 19.000 0.298 0.000 0.822 251 A HN 0.600 nan 8.150 nan 0.000 0.444 252 C N -0.669 118.798 119.300 0.278 0.000 2.435 252 C HA -0.067 4.385 4.460 -0.012 0.000 0.279 252 C C 2.796 178.004 174.990 0.362 0.000 1.321 252 C CA 1.108 60.318 59.018 0.321 0.000 1.752 252 C CB -0.952 26.927 27.740 0.232 0.000 1.959 252 C HN 0.737 nan 8.230 nan 0.000 0.500 253 Q N 1.125 121.107 119.800 0.303 0.000 2.079 253 Q HA -0.126 4.207 4.340 -0.012 0.000 0.200 253 Q C 2.227 178.224 176.000 -0.005 0.000 0.974 253 Q CA 1.857 57.657 55.803 -0.005 0.000 0.840 253 Q CB -0.261 28.496 28.738 0.032 0.000 0.898 253 Q HN 0.495 nan 8.270 nan 0.000 0.430 254 V N 1.724 121.680 119.914 0.070 0.000 2.407 254 V HA -0.234 3.879 4.120 -0.012 0.000 0.248 254 V C 2.611 178.833 176.094 0.214 0.000 1.055 254 V CA 1.633 63.961 62.300 0.046 0.000 1.049 254 V CB -1.184 30.674 31.823 0.059 0.000 0.662 254 V HN 0.460 nan 8.190 nan 0.000 0.455 255 A N 0.674 123.654 122.820 0.267 0.000 1.940 255 A HA -0.183 4.129 4.320 -0.012 0.000 0.219 255 A C 2.074 179.814 177.584 0.260 0.000 1.176 255 A CA 2.228 54.455 52.037 0.316 0.000 0.631 255 A CB -0.528 18.588 19.000 0.193 0.000 0.814 255 A HN 0.767 nan 8.150 nan 0.000 0.446 256 I N -4.093 116.545 120.570 0.113 0.000 4.018 256 I HA 0.241 4.404 4.170 -0.012 0.000 0.337 256 I C 1.012 177.219 176.117 0.150 0.000 1.327 256 I CA 0.943 62.322 61.300 0.132 0.000 1.100 256 I CB 0.692 38.711 38.000 0.032 0.000 1.025 256 I HN 0.205 nan 8.210 nan 0.000 0.396 257 S N -0.604 115.140 115.700 0.073 0.000 2.904 257 S HA 0.576 5.038 4.470 -0.012 0.000 0.260 257 S C 0.777 175.225 174.600 -0.254 0.000 1.000 257 S CA 0.085 58.260 58.200 -0.042 0.000 1.274 257 S CB -0.005 63.191 63.200 -0.006 0.000 1.196 257 S HN 0.961 nan 8.310 nan 0.000 0.678 258 G N 1.835 110.430 108.800 -0.342 0.000 2.645 258 G HA2 -0.155 3.797 3.960 -0.012 0.000 0.239 258 G HA3 -0.155 3.797 3.960 -0.012 0.000 0.239 258 G C -0.419 174.153 174.900 -0.546 0.000 1.331 258 G CA -0.406 44.187 45.100 -0.845 0.000 0.890 258 G HN 0.989 nan 8.290 nan 0.000 0.572 259 S N 0.293 115.658 115.700 -0.559 0.000 2.416 259 S HA 0.572 5.034 4.470 -0.012 0.000 0.287 259 S C 0.433 174.895 174.600 -0.230 0.000 1.139 259 S CA -0.088 57.909 58.200 -0.338 0.000 1.058 259 S CB 0.270 63.287 63.200 -0.305 0.000 0.967 259 S HN 0.585 nan 8.310 nan 0.000 0.495 260 I N 2.795 123.280 120.570 -0.142 0.000 2.406 260 I HA 0.600 4.763 4.170 -0.012 0.000 0.290 260 I C 0.719 176.888 176.117 0.088 0.000 0.999 260 I CA -0.518 60.749 61.300 -0.055 0.000 1.124 260 I CB 1.978 39.938 38.000 -0.068 0.000 1.289 260 I HN 0.687 nan 8.210 nan 0.000 0.441 261 G N 2.633 111.527 108.800 0.156 0.000 3.140 261 G HA2 0.494 4.446 3.960 -0.012 0.000 0.271 261 G HA3 0.494 4.446 3.960 -0.012 0.000 0.271 261 G C -1.268 173.782 174.900 0.251 0.000 1.370 261 G CA -0.619 44.623 45.100 0.238 0.000 1.014 261 G HN 0.782 nan 8.290 nan 0.000 0.541 262 W N -1.546 119.746 121.300 -0.013 0.000 4.849 262 W HA -0.204 4.447 4.660 -0.015 0.000 0.358 262 W C 0.870 177.382 176.519 -0.011 0.000 1.331 262 W CA 0.638 57.953 57.345 -0.049 0.000 0.844 262 W CB -1.639 27.812 29.460 -0.015 0.000 2.434 262 W HN 0.331 nan 8.180 nan 0.000 1.458 263 V N -1.424 118.534 119.914 0.074 0.000 3.001 263 V HA 0.158 4.270 4.120 -0.012 0.000 0.228 263 V C 2.251 178.324 176.094 -0.034 0.000 1.204 263 V CA 1.429 63.770 62.300 0.068 0.000 1.247 263 V CB -0.933 30.971 31.823 0.135 0.000 1.093 263 V HN 0.179 nan 8.190 nan 0.000 0.504 264 G N 0.172 108.928 108.800 -0.074 0.000 2.501 264 G HA2 -0.219 3.733 3.960 -0.012 0.000 0.220 264 G HA3 -0.219 3.733 3.960 -0.012 0.000 0.220 264 G C 1.456 176.292 174.900 -0.107 0.000 1.114 264 G CA 1.266 46.315 45.100 -0.086 0.000 0.757 264 G HN 0.327 nan 8.290 nan 0.000 0.559 265 L N 1.094 122.218 121.223 -0.165 0.000 2.034 265 L HA 0.168 4.501 4.340 -0.012 0.000 0.203 265 L C 2.697 179.578 176.870 0.019 0.000 1.074 265 L CA 1.663 56.411 54.840 -0.152 0.000 0.748 265 L CB -0.371 41.467 42.059 -0.370 0.000 0.905 265 L HN 0.414 nan 8.230 nan 0.000 0.439 266 I N -3.474 117.130 120.570 0.057 0.000 2.716 266 I HA -0.077 4.085 4.170 -0.012 0.000 0.259 266 I C 2.201 178.346 176.117 0.046 0.000 1.172 266 I CA 0.953 62.340 61.300 0.146 0.000 1.478 266 I CB -0.364 37.740 38.000 0.174 0.000 1.104 266 I HN 0.164 nan 8.210 nan 0.000 0.439 267 I N 2.415 122.949 120.570 -0.061 0.000 2.142 267 I HA -0.102 4.061 4.170 -0.012 0.000 0.240 267 I C -0.068 176.044 176.117 -0.008 0.000 1.078 267 I CA 1.440 62.688 61.300 -0.086 0.000 1.343 267 I CB -1.874 36.067 38.000 -0.097 0.000 1.046 267 I HN 0.210 nan 8.210 nan 0.000 0.405 268 P HA -0.225 nan 4.420 nan 0.000 0.218 268 P C 1.291 178.623 177.300 0.053 0.000 1.148 268 P CA 1.850 64.972 63.100 0.035 0.000 0.822 268 P CB -0.248 31.479 31.700 0.045 0.000 0.784 269 H N 0.639 119.710 119.070 0.001 0.000 2.293 269 H HA -0.056 4.491 4.556 -0.014 0.000 0.300 269 H C 2.054 177.379 175.328 -0.005 0.000 1.082 269 H CA 1.492 57.542 56.048 0.003 0.000 1.308 269 H CB -1.146 28.632 29.762 0.027 0.000 1.375 269 H HN -0.067 nan 8.280 nan 0.000 0.495 270 L N -0.388 120.727 121.223 -0.181 0.000 2.079 270 L HA -0.201 4.132 4.340 -0.012 0.000 0.210 270 L C 2.586 179.366 176.870 -0.150 0.000 1.081 270 L CA 1.505 56.217 54.840 -0.214 0.000 0.752 270 L CB -0.490 41.518 42.059 -0.085 0.000 0.896 270 L HN 0.295 nan 8.230 nan 0.000 0.433 271 S N -0.525 115.124 115.700 -0.083 0.000 2.368 271 S HA -0.139 4.324 4.470 -0.012 0.000 0.224 271 S C 2.001 176.563 174.600 -0.064 0.000 1.029 271 S CA 1.034 59.208 58.200 -0.044 0.000 0.988 271 S CB -0.209 62.986 63.200 -0.009 0.000 0.838 271 S HN 0.368 nan 8.310 nan 0.000 0.462 272 R N 0.488 120.934 120.500 -0.090 0.000 2.189 272 R HA 0.129 4.462 4.340 -0.012 0.000 0.223 272 R C 2.122 178.358 176.300 -0.107 0.000 1.092 272 R CA 0.887 56.933 56.100 -0.089 0.000 0.989 272 R CB -0.256 30.008 30.300 -0.061 0.000 0.876 272 R HN 0.425 nan 8.270 nan 0.000 0.457 273 M N -0.314 119.183 119.600 -0.172 0.000 2.319 273 M HA -0.113 4.360 4.480 -0.012 0.000 0.265 273 M C 1.240 177.494 176.300 -0.077 0.000 1.068 273 M CA 1.138 56.347 55.300 -0.153 0.000 1.118 273 M CB 0.111 32.574 32.600 -0.228 0.000 1.395 273 M HN 0.072 nan 8.290 nan 0.000 0.435 274 L N -1.570 119.620 121.223 -0.056 0.000 2.130 274 L HA 0.043 4.375 4.340 -0.012 0.000 0.200 274 L C 1.917 178.796 176.870 0.015 0.000 1.075 274 L CA 1.149 55.984 54.840 -0.009 0.000 0.768 274 L CB -0.525 41.541 42.059 0.012 0.000 0.933 274 L HN 0.038 nan 8.230 nan 0.000 0.451 275 V N -1.141 118.778 119.914 0.007 0.000 3.477 275 V HA 0.592 4.704 4.120 -0.012 0.000 0.297 275 V C 0.657 176.716 176.094 -0.059 0.000 1.433 275 V CA 0.502 62.805 62.300 0.005 0.000 1.052 275 V CB -0.207 31.648 31.823 0.053 0.000 0.895 275 V HN 0.600 nan 8.190 nan 0.000 0.438 276 G N 0.279 109.042 108.800 -0.062 0.000 2.660 276 G HA2 0.062 4.014 3.960 -0.012 0.000 0.247 276 G HA3 0.062 4.014 3.960 -0.012 0.000 0.247 276 G C 0.609 175.441 174.900 -0.113 0.000 1.328 276 G CA -0.281 44.772 45.100 -0.079 0.000 0.884 276 G HN 1.115 nan 8.290 nan 0.000 0.531 277 A N -0.367 122.381 122.820 -0.121 0.000 2.030 277 A HA 0.333 4.645 4.320 -0.012 0.000 0.215 277 A C 1.348 178.774 177.584 -0.264 0.000 1.164 277 A CA 1.535 53.462 52.037 -0.184 0.000 0.697 277 A CB -0.321 18.604 19.000 -0.125 0.000 0.827 277 A HN 1.665 nan 8.150 nan 0.000 0.457 278 N N 0.438 119.043 118.700 -0.159 0.000 2.414 278 N HA -0.032 4.701 4.740 -0.012 0.000 0.268 278 N C 0.529 175.961 175.510 -0.129 0.000 1.286 278 N CA 0.422 53.410 53.050 -0.102 0.000 0.896 278 N CB -0.040 38.421 38.487 -0.044 0.000 1.093 278 N HN 0.426 nan 8.380 nan 0.000 0.480 279 H N 1.633 120.675 119.070 -0.047 0.000 2.457 279 H HA -0.129 4.420 4.556 -0.012 0.000 0.297 279 H C 1.565 176.898 175.328 0.009 0.000 1.092 279 H CA 1.643 57.674 56.048 -0.029 0.000 1.309 279 H CB 0.177 29.906 29.762 -0.054 0.000 1.382 279 H HN 0.707 nan 8.280 nan 0.000 0.535 280 Q N 0.068 119.959 119.800 0.151 0.000 2.248 280 Q HA -0.148 4.184 4.340 -0.012 0.000 0.208 280 Q C 1.340 177.384 176.000 0.074 0.000 0.984 280 Q CA 1.714 57.605 55.803 0.147 0.000 0.875 280 Q CB 0.152 29.011 28.738 0.202 0.000 0.910 280 Q HN 0.367 nan 8.270 nan 0.000 0.433 281 S N -0.578 115.100 115.700 -0.037 0.000 2.506 281 S HA 0.145 4.607 4.470 -0.012 0.000 0.219 281 S C 1.508 176.124 174.600 0.026 0.000 1.031 281 S CA -0.389 57.741 58.200 -0.116 0.000 0.911 281 S CB 0.258 63.087 63.200 -0.619 0.000 0.812 281 S HN 0.335 nan 8.310 nan 0.000 0.497 282 L N 1.685 122.900 121.223 -0.014 0.000 2.027 282 L HA -0.006 4.327 4.340 -0.012 0.000 0.206 282 L C 2.006 178.908 176.870 0.054 0.000 1.074 282 L CA 1.193 56.026 54.840 -0.011 0.000 0.745 282 L CB -0.378 41.609 42.059 -0.121 0.000 0.898 282 L HN 0.327 nan 8.230 nan 0.000 0.433 283 L N 0.312 121.586 121.223 0.085 0.000 1.989 283 L HA -0.180 4.153 4.340 -0.012 0.000 0.211 283 L C -0.101 176.824 176.870 0.091 0.000 1.071 283 L CA 1.738 56.633 54.840 0.091 0.000 0.749 283 L CB -2.441 39.673 42.059 0.091 0.000 0.890 283 L HN 0.266 nan 8.230 nan 0.000 0.431 284 P HA -0.190 nan 4.420 nan 0.000 0.216 284 P C 1.943 179.310 177.300 0.111 0.000 1.150 284 P CA 1.587 64.754 63.100 0.112 0.000 0.837 284 P CB -0.218 31.569 31.700 0.146 0.000 0.786 285 C N 0.140 119.518 119.300 0.130 0.000 2.440 285 C HA -0.075 4.378 4.460 -0.012 0.000 0.278 285 C C 3.065 178.102 174.990 0.079 0.000 1.295 285 C CA 2.166 61.250 59.018 0.111 0.000 1.738 285 C CB -1.794 26.022 27.740 0.126 0.000 1.987 285 C HN 0.392 nan 8.230 nan 0.000 0.492 286 T N -1.373 113.224 114.554 0.071 0.000 2.904 286 T HA -0.099 4.244 4.350 -0.012 0.000 0.267 286 T C 1.805 176.554 174.700 0.080 0.000 1.059 286 T CA 1.642 63.778 62.100 0.060 0.000 1.137 286 T CB -0.479 68.421 68.868 0.054 0.000 0.879 286 T HN 0.570 nan 8.240 nan 0.000 0.467 287 M N 0.518 120.175 119.600 0.095 0.000 2.086 287 M HA 0.093 4.566 4.480 -0.012 0.000 0.261 287 M C 2.390 178.763 176.300 0.122 0.000 1.067 287 M CA 1.591 56.966 55.300 0.124 0.000 1.116 287 M CB -0.525 32.149 32.600 0.123 0.000 1.348 287 M HN 0.244 nan 8.290 nan 0.000 0.407 288 L N -0.774 120.508 121.223 0.098 0.000 2.056 288 L HA -0.162 4.171 4.340 -0.012 0.000 0.207 288 L C 2.344 179.263 176.870 0.082 0.000 1.078 288 L CA 0.767 55.657 54.840 0.083 0.000 0.749 288 L CB -0.524 41.572 42.059 0.061 0.000 0.901 288 L HN 0.123 nan 8.230 nan 0.000 0.433 289 V N -0.126 119.835 119.914 0.080 0.000 2.548 289 V HA -0.133 3.980 4.120 -0.012 0.000 0.249 289 V C 2.544 178.710 176.094 0.119 0.000 1.055 289 V CA 1.770 64.120 62.300 0.084 0.000 1.065 289 V CB -0.968 30.886 31.823 0.052 0.000 0.681 289 V HN 0.549 nan 8.190 nan 0.000 0.462 290 G N -0.295 108.571 108.800 0.110 0.000 2.402 290 G HA2 -0.150 3.803 3.960 -0.012 0.000 0.216 290 G HA3 -0.150 3.803 3.960 -0.012 0.000 0.216 290 G C 1.779 176.783 174.900 0.174 0.000 1.162 290 G CA 0.975 46.160 45.100 0.141 0.000 0.777 290 G HN 0.568 nan 8.290 nan 0.000 0.539 291 A N 0.540 123.438 122.820 0.131 0.000 1.851 291 A HA -0.056 4.257 4.320 -0.012 0.000 0.216 291 A C 2.537 180.169 177.584 0.079 0.000 1.195 291 A CA 2.607 54.699 52.037 0.090 0.000 0.622 291 A CB -1.166 17.884 19.000 0.082 0.000 0.831 291 A HN 0.286 nan 8.150 nan 0.000 0.444 292 T N -1.593 113.016 114.554 0.091 0.000 2.684 292 T HA -0.193 4.149 4.350 -0.012 0.000 0.267 292 T C 1.794 176.553 174.700 0.099 0.000 1.036 292 T CA 1.740 63.884 62.100 0.074 0.000 1.148 292 T CB -0.482 68.430 68.868 0.073 0.000 0.863 292 T HN 0.553 nan 8.240 nan 0.000 0.436 293 Y N 1.049 121.370 120.300 0.035 0.000 2.165 293 Y HA -0.194 4.349 4.550 -0.011 0.000 0.286 293 Y C 2.460 178.390 175.900 0.051 0.000 1.155 293 Y CA 1.586 59.713 58.100 0.046 0.000 1.164 293 Y CB -0.307 38.189 38.460 0.060 0.000 0.978 293 Y HN 0.081 nan 8.280 nan 0.000 0.513 294 M N -0.347 119.340 119.600 0.144 0.000 2.099 294 M HA -0.117 4.356 4.480 -0.012 0.000 0.262 294 M C 2.044 178.338 176.300 -0.010 0.000 1.067 294 M CA 1.544 56.892 55.300 0.080 0.000 1.124 294 M CB -0.792 31.897 32.600 0.148 0.000 1.353 294 M HN 0.421 nan 8.290 nan 0.000 0.410 295 L N -0.045 121.159 121.223 -0.033 0.000 2.012 295 L HA -0.181 4.151 4.340 -0.012 0.000 0.210 295 L C 2.070 178.902 176.870 -0.063 0.000 1.073 295 L CA 1.937 56.741 54.840 -0.061 0.000 0.748 295 L CB -0.911 41.115 42.059 -0.055 0.000 0.891 295 L HN 0.427 nan 8.230 nan 0.000 0.431 296 L N -1.702 119.469 121.223 -0.086 0.000 2.012 296 L HA -0.241 4.092 4.340 -0.012 0.000 0.210 296 L C 2.422 179.210 176.870 -0.136 0.000 1.073 296 L CA 1.332 56.108 54.840 -0.106 0.000 0.748 296 L CB -0.708 41.275 42.059 -0.126 0.000 0.891 296 L HN 0.145 nan 8.230 nan 0.000 0.431 297 V N -0.183 119.604 119.914 -0.212 0.000 2.427 297 V HA -0.295 3.818 4.120 -0.012 0.000 0.248 297 V C 2.143 178.196 176.094 -0.068 0.000 1.051 297 V CA 2.071 64.261 62.300 -0.184 0.000 1.048 297 V CB -0.489 31.178 31.823 -0.259 0.000 0.666 297 V HN 0.489 nan 8.190 nan 0.000 0.456 298 D N 1.202 121.602 120.400 0.000 0.000 2.117 298 D HA -0.192 4.441 4.640 -0.012 0.000 0.198 298 D C 1.793 178.107 176.300 0.022 0.000 0.982 298 D CA 1.579 55.627 54.000 0.079 0.000 0.828 298 D CB -0.352 40.566 40.800 0.197 0.000 0.967 298 D HN 0.734 nan 8.370 nan 0.000 0.464 299 N N -0.600 118.093 118.700 -0.012 0.000 2.434 299 N HA -0.041 4.691 4.740 -0.012 0.000 0.196 299 N C 0.898 176.390 175.510 -0.030 0.000 1.183 299 N CA 0.024 53.062 53.050 -0.020 0.000 0.849 299 N CB 0.721 39.193 38.487 -0.025 0.000 0.992 299 N HN 0.092 nan 8.380 nan 0.000 0.460 300 V N 0.344 120.235 119.914 -0.039 0.000 3.085 300 V HA 0.138 4.251 4.120 -0.012 0.000 0.245 300 V C 2.479 178.545 176.094 -0.046 0.000 1.114 300 V CA 1.058 63.329 62.300 -0.047 0.000 1.108 300 V CB 0.100 31.885 31.823 -0.064 0.000 0.798 300 V HN 0.439 nan 8.190 nan 0.000 0.471 301 A N 0.313 123.107 122.820 -0.043 0.000 2.067 301 A HA -0.151 4.162 4.320 -0.012 0.000 0.219 301 A C 2.300 179.858 177.584 -0.042 0.000 1.158 301 A CA 1.453 53.461 52.037 -0.049 0.000 0.661 301 A CB -0.278 18.692 19.000 -0.049 0.000 0.801 301 A HN 0.525 nan 8.150 nan 0.000 0.452 302 R N -0.871 119.610 120.500 -0.031 0.000 2.064 302 R HA 0.042 4.374 4.340 -0.012 0.000 0.221 302 R C 2.506 178.786 176.300 -0.033 0.000 1.136 302 R CA 1.200 57.283 56.100 -0.029 0.000 0.980 302 R CB -0.486 29.802 30.300 -0.020 0.000 0.876 302 R HN 0.435 nan 8.270 nan 0.000 0.437 303 S N 2.252 117.933 115.700 -0.031 0.000 2.351 303 S HA -0.157 4.305 4.470 -0.012 0.000 0.220 303 S C 1.894 176.474 174.600 -0.033 0.000 1.035 303 S CA 1.135 59.316 58.200 -0.030 0.000 1.031 303 S CB -0.522 62.661 63.200 -0.028 0.000 0.928 303 S HN 0.233 nan 8.310 nan 0.000 0.433 304 L N 0.930 122.131 121.223 -0.037 0.000 2.095 304 L HA -0.177 4.155 4.340 -0.012 0.000 0.229 304 L C 1.074 177.921 176.870 -0.039 0.000 1.097 304 L CA 2.106 56.922 54.840 -0.040 0.000 0.813 304 L CB -0.982 41.048 42.059 -0.047 0.000 0.907 304 L HN 0.440 nan 8.230 nan 0.000 0.445 305 S N -2.797 112.878 115.700 -0.042 0.000 2.732 305 S HA 0.308 4.771 4.470 -0.012 0.000 0.293 305 S C 0.356 174.932 174.600 -0.040 0.000 1.159 305 S CA -0.081 58.094 58.200 -0.041 0.000 0.847 305 S CB 1.533 64.706 63.200 -0.046 0.000 1.169 305 S HN 0.260 nan 8.310 nan 0.000 0.501 306 D N 1.267 121.644 120.400 -0.038 0.000 2.162 306 D HA 0.288 4.921 4.640 -0.012 0.000 0.203 306 D C 0.681 176.956 176.300 -0.041 0.000 0.967 306 D CA 1.120 55.097 54.000 -0.038 0.000 0.840 306 D CB -0.100 40.679 40.800 -0.034 0.000 0.972 306 D HN 0.593 nan 8.370 nan 0.000 0.482 307 A N 0.553 123.347 122.820 -0.044 0.000 2.302 307 A HA 0.280 4.593 4.320 -0.012 0.000 0.285 307 A C 0.084 177.633 177.584 -0.059 0.000 1.105 307 A CA -0.469 51.539 52.037 -0.049 0.000 0.816 307 A CB 0.617 19.586 19.000 -0.053 0.000 1.067 307 A HN -0.128 nan 8.150 nan 0.000 0.489 308 E N 1.388 121.550 120.200 -0.063 0.000 2.070 308 E HA 0.136 4.478 4.350 -0.012 0.000 0.282 308 E C -0.687 175.850 176.600 -0.105 0.000 1.104 308 E CA 0.173 56.530 56.400 -0.071 0.000 0.876 308 E CB 0.943 30.609 29.700 -0.057 0.000 1.055 308 E HN 0.562 nan 8.360 nan 0.000 0.401 309 I N 5.386 125.894 120.570 -0.104 0.000 2.371 309 I HA 0.168 4.331 4.170 -0.012 0.000 0.290 309 I C -2.028 174.004 176.117 -0.142 0.000 1.028 309 I CA -2.090 59.132 61.300 -0.130 0.000 1.345 309 I CB 1.037 38.972 38.000 -0.108 0.000 1.407 309 I HN 0.142 nan 8.210 nan 0.000 0.501 310 P HA -0.093 nan 4.420 nan 0.000 0.261 310 P C 0.801 177.996 177.300 -0.176 0.000 1.173 310 P CA 0.388 63.374 63.100 -0.190 0.000 0.760 310 P CB 0.875 32.451 31.700 -0.206 0.000 0.783 311 I N 2.837 123.279 120.570 -0.215 0.000 2.530 311 I HA -0.282 3.881 4.170 -0.012 0.000 0.257 311 I C 2.051 178.078 176.117 -0.150 0.000 1.179 311 I CA 1.664 62.848 61.300 -0.192 0.000 1.440 311 I CB 0.033 37.860 38.000 -0.289 0.000 1.087 311 I HN 0.388 nan 8.210 nan 0.000 0.440 312 S N 0.756 116.359 115.700 -0.162 0.000 2.402 312 S HA -0.148 4.314 4.470 -0.012 0.000 0.229 312 S C 1.902 176.467 174.600 -0.058 0.000 1.021 312 S CA 0.996 59.141 58.200 -0.092 0.000 0.974 312 S CB -0.705 62.431 63.200 -0.107 0.000 0.800 312 S HN 0.521 nan 8.310 nan 0.000 0.484 313 I N 1.141 121.657 120.570 -0.088 0.000 2.252 313 I HA -0.109 4.053 4.170 -0.012 0.000 0.245 313 I C 2.216 178.279 176.117 -0.090 0.000 1.102 313 I CA 0.868 62.116 61.300 -0.086 0.000 1.385 313 I CB -0.363 37.578 38.000 -0.098 0.000 1.064 313 I HN 0.280 nan 8.210 nan 0.000 0.414 314 L N 0.597 121.769 121.223 -0.086 0.000 2.109 314 L HA -0.131 4.202 4.340 -0.012 0.000 0.207 314 L C 2.918 179.753 176.870 -0.058 0.000 1.086 314 L CA 2.375 57.168 54.840 -0.079 0.000 0.760 314 L CB -1.876 40.135 42.059 -0.080 0.000 0.910 314 L HN 0.430 nan 8.230 nan 0.000 0.437 315 T N -2.624 111.921 114.554 -0.015 0.000 2.833 315 T HA -0.088 4.255 4.350 -0.012 0.000 0.269 315 T C 1.942 176.652 174.700 0.016 0.000 1.054 315 T CA 1.055 63.204 62.100 0.081 0.000 1.135 315 T CB -0.274 68.698 68.868 0.174 0.000 0.869 315 T HN 0.226 nan 8.240 nan 0.000 0.466 316 A N 1.488 124.234 122.820 -0.125 0.000 1.898 316 A HA 0.318 4.630 4.320 -0.012 0.000 0.214 316 A C 2.396 179.690 177.584 -0.482 0.000 1.183 316 A CA 0.844 52.576 52.037 -0.509 0.000 0.622 316 A CB -0.731 18.064 19.000 -0.341 0.000 0.824 316 A HN 0.511 nan 8.150 nan 0.000 0.444 317 L N -0.649 120.422 121.223 -0.253 0.000 2.217 317 L HA -0.072 4.261 4.340 -0.012 0.000 0.211 317 L C 2.238 179.017 176.870 -0.152 0.000 1.107 317 L CA 0.834 55.556 54.840 -0.197 0.000 0.783 317 L CB -0.329 41.652 42.059 -0.129 0.000 0.919 317 L HN 0.390 nan 8.230 nan 0.000 0.442 318 I N -1.082 119.426 120.570 -0.104 0.000 2.556 318 I HA -0.020 4.143 4.170 -0.012 0.000 0.251 318 I C 2.611 178.744 176.117 0.026 0.000 1.105 318 I CA 0.876 62.165 61.300 -0.019 0.000 1.436 318 I CB -0.744 37.270 38.000 0.023 0.000 1.139 318 I HN 0.151 nan 8.210 nan 0.000 0.438 319 G N 1.154 109.975 108.800 0.034 0.000 2.511 319 G HA2 -0.300 3.653 3.960 -0.012 0.000 0.216 319 G HA3 -0.300 3.653 3.960 -0.012 0.000 0.216 319 G C 1.861 176.754 174.900 -0.011 0.000 1.218 319 G CA 1.161 46.337 45.100 0.126 0.000 0.788 319 G HN 0.452 nan 8.290 nan 0.000 0.560 320 A N 2.022 124.492 122.820 -0.584 0.000 1.870 320 A HA -0.133 4.180 4.320 -0.012 0.000 0.219 320 A C 1.102 178.650 177.584 -0.059 0.000 1.224 320 A CA 2.911 54.578 52.037 -0.616 0.000 0.650 320 A CB -1.609 16.867 19.000 -0.874 0.000 0.836 320 A HN 0.457 nan 8.150 nan 0.000 0.454 321 P HA -0.143 nan 4.420 nan 0.000 0.216 321 P C 1.660 179.003 177.300 0.072 0.000 1.150 321 P CA 1.333 64.433 63.100 0.000 0.000 0.837 321 P CB -0.183 31.496 31.700 -0.035 0.000 0.786 322 L N -1.117 120.170 121.223 0.107 0.000 2.083 322 L HA -0.073 4.260 4.340 -0.012 0.000 0.209 322 L C 2.491 179.485 176.870 0.207 0.000 1.083 322 L CA 1.523 56.454 54.840 0.151 0.000 0.752 322 L CB -1.614 40.555 42.059 0.184 0.000 0.899 322 L HN -0.203 nan 8.230 nan 0.000 0.433 323 F N 0.255 120.273 119.950 0.114 0.000 2.102 323 F HA -0.051 4.472 4.527 -0.007 0.000 0.298 323 F C 2.208 178.068 175.800 0.100 0.000 1.105 323 F CA 1.640 59.726 58.000 0.143 0.000 1.239 323 F CB -0.979 38.187 39.000 0.277 0.000 0.991 323 F HN 0.122 nan 8.300 nan 0.000 0.474 324 G N -0.017 108.859 108.800 0.126 0.000 2.446 324 G HA2 -0.235 3.717 3.960 -0.012 0.000 0.217 324 G HA3 -0.235 3.717 3.960 -0.012 0.000 0.217 324 G C 1.799 176.699 174.900 0.000 0.000 1.168 324 G CA 1.294 46.400 45.100 0.011 0.000 0.771 324 G HN 0.336 nan 8.290 nan 0.000 0.551 325 V N 1.005 120.946 119.914 0.046 0.000 2.332 325 V HA -0.155 3.957 4.120 -0.012 0.000 0.248 325 V C 2.924 179.084 176.094 0.110 0.000 1.055 325 V CA 1.562 63.922 62.300 0.099 0.000 1.038 325 V CB -0.412 31.464 31.823 0.088 0.000 0.651 325 V HN 0.353 nan 8.190 nan 0.000 0.450 326 L N -0.756 120.493 121.223 0.043 0.000 2.093 326 L HA -0.116 4.216 4.340 -0.012 0.000 0.208 326 L C 2.402 179.218 176.870 -0.090 0.000 1.085 326 L CA 0.953 55.823 54.840 0.050 0.000 0.755 326 L CB -0.538 41.589 42.059 0.113 0.000 0.904 326 L HN 0.205 nan 8.230 nan 0.000 0.435 327 V N -1.144 118.623 119.914 -0.246 0.000 2.379 327 V HA -0.288 3.825 4.120 -0.012 0.000 0.245 327 V C 2.223 178.266 176.094 -0.084 0.000 1.044 327 V CA 1.378 63.514 62.300 -0.275 0.000 1.036 327 V CB -0.617 30.961 31.823 -0.409 0.000 0.664 327 V HN 0.388 nan 8.190 nan 0.000 0.453 328 Y N 3.197 123.424 120.300 -0.122 0.000 2.139 328 Y HA -0.263 4.285 4.550 -0.004 0.000 0.282 328 Y C 1.759 177.631 175.900 -0.046 0.000 1.179 328 Y CA 1.763 59.824 58.100 -0.066 0.000 1.161 328 Y CB -0.341 38.093 38.460 -0.043 0.000 0.970 328 Y HN 0.399 nan 8.280 nan 0.000 0.511 329 K N 1.324 121.620 120.400 -0.174 0.000 2.307 329 K HA 0.285 4.597 4.320 -0.012 0.000 0.240 329 K C -0.523 175.994 176.600 -0.137 0.000 1.214 329 K CA -0.099 56.049 56.287 -0.231 0.000 1.149 329 K CB -0.477 31.975 32.500 -0.079 0.000 1.668 329 K HN 0.278 nan 8.250 nan 0.000 0.314 330 L N 0.000 121.122 121.223 -0.168 0.000 2.949 330 L HA 0.000 4.333 4.340 -0.012 0.000 0.249 330 L CA 0.000 54.777 54.840 -0.104 0.000 0.813 330 L CB 0.000 41.998 42.059 -0.102 0.000 0.961 330 L HN 0.000 nan 8.230 nan 0.000 0.502