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 2r87_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKVRIATYAS HSALQILKGA KDEGFETIAF GSSKVKPLYT KYFPVADYFI DATA SEQUENCE EEKYPEEELL NLNAVVVPTG SFVAHLGIEL VENMKVPYFG NKRVLRWESD DATA SEQUENCE RNLERKWLKK AGIRVPEVYE DPDDIEKPVI VKPHGAKGGK GYFLAKDPED DATA SEQUENCE FWRKAEKFLG IKRKEDLKNI QIQEYVLGVP VYPHYFYSKV REELELMSID DATA SEQUENCE RRYESNVDAI GRIPAKDQLE FDMDITYTVI GNIPIVLRES LLMDVIEAGE DATA SEQUENCE RVVKAAEELM GGLWGPFCLE GVFTPDLEFV VFEISARIVA GTNIFVNGSP DATA SEQUENCE YTWLRYDRPV STGRRIAMEI REAIENDMLE KVLT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.291 176.300 -0.015 0.000 1.140 1 M CA 0.000 55.234 55.300 -0.110 0.000 0.988 1 M CB 0.000 32.429 32.600 -0.284 0.000 1.302 2 K N 2.558 122.965 120.400 0.012 0.000 2.007 2 K HA 0.263 4.576 4.320 -0.012 0.000 0.206 2 K C -0.352 176.295 176.600 0.077 0.000 1.047 2 K CA 1.251 57.562 56.287 0.040 0.000 0.937 2 K CB 0.118 32.639 32.500 0.035 0.000 0.718 2 K HN 0.556 nan 8.250 nan 0.000 0.438 3 V N 3.302 123.292 119.914 0.126 0.000 2.599 3 V HA 0.035 4.148 4.120 -0.012 0.000 0.300 3 V C 0.381 176.632 176.094 0.263 0.000 1.034 3 V CA 0.274 62.685 62.300 0.185 0.000 1.115 3 V CB 0.698 32.673 31.823 0.253 0.000 0.934 3 V HN 0.312 nan 8.190 nan 0.000 0.485 4 R N 4.437 125.031 120.500 0.156 0.000 2.604 4 R HA 0.605 4.938 4.340 -0.012 0.000 0.287 4 R C -0.766 175.554 176.300 0.033 0.000 0.970 4 R CA -0.827 55.361 56.100 0.147 0.000 0.946 4 R CB 1.889 32.222 30.300 0.056 0.000 1.127 4 R HN 0.569 nan 8.270 nan 0.000 0.473 5 I N 2.056 122.607 120.570 -0.033 0.000 2.325 5 I HA 0.296 4.459 4.170 -0.012 0.000 0.291 5 I C -0.006 176.073 176.117 -0.062 0.000 1.019 5 I CA -0.211 60.988 61.300 -0.167 0.000 1.302 5 I CB 1.545 39.318 38.000 -0.378 0.000 1.401 5 I HN 0.611 nan 8.210 nan 0.000 0.485 6 A N 4.700 127.497 122.820 -0.039 0.000 2.350 6 A HA 0.835 5.148 4.320 -0.012 0.000 0.324 6 A C -0.436 177.151 177.584 0.004 0.000 1.118 6 A CA -0.473 51.594 52.037 0.050 0.000 0.783 6 A CB 1.933 21.030 19.000 0.161 0.000 1.236 6 A HN 0.574 nan 8.150 nan 0.000 0.457 7 T N 0.027 114.524 114.554 -0.096 0.000 2.894 7 T HA 0.476 4.819 4.350 -0.012 0.000 0.309 7 T C -1.521 172.687 174.700 -0.821 0.000 1.208 7 T CA -0.278 61.632 62.100 -0.316 0.000 1.016 7 T CB 0.779 69.505 68.868 -0.236 0.000 1.192 7 T HN 0.608 nan 8.240 nan 0.000 0.491 8 Y N 3.259 122.992 120.300 -0.944 0.000 2.526 8 Y HA 0.451 4.994 4.550 -0.012 0.000 0.330 8 Y C 0.689 176.240 175.900 -0.581 0.000 1.156 8 Y CA -0.171 57.343 58.100 -0.977 0.000 1.419 8 Y CB 0.477 38.804 38.460 -0.221 0.000 1.250 8 Y HN 0.712 nan 8.280 nan 0.000 0.540 9 A N 5.429 127.562 122.820 -1.147 0.000 3.030 9 A HA 0.429 4.742 4.320 -0.012 0.000 0.273 9 A C 0.147 177.533 177.584 -0.330 0.000 1.841 9 A CA 0.846 52.382 52.037 -0.835 0.000 1.479 9 A CB -0.834 17.680 19.000 -0.810 0.000 1.048 9 A HN 0.595 nan 8.150 nan 0.000 0.612 10 S N -0.671 115.024 115.700 -0.009 0.000 2.643 10 S HA 0.488 4.951 4.470 -0.012 0.000 0.266 10 S C 0.336 175.115 174.600 0.299 0.000 1.130 10 S CA 0.360 58.699 58.200 0.233 0.000 0.817 10 S CB 0.504 63.896 63.200 0.320 0.000 1.107 10 S HN 1.071 nan 8.310 nan 0.000 0.471 11 H N 0.746 119.911 119.070 0.159 0.000 4.988 11 H HA -0.226 4.324 4.556 -0.010 0.000 0.062 11 H C 0.394 175.767 175.328 0.074 0.000 0.573 11 H CA 3.089 59.206 56.048 0.116 0.000 0.989 11 H CB -1.720 28.120 29.762 0.130 0.000 0.461 11 H HN 1.242 nan 8.280 nan 0.000 0.781 12 S N -0.814 114.996 115.700 0.183 0.000 3.041 12 S HA 0.646 5.109 4.470 -0.012 0.000 0.244 12 S C 1.181 175.836 174.600 0.091 0.000 0.837 12 S CA 0.670 58.921 58.200 0.085 0.000 1.206 12 S CB 0.268 63.544 63.200 0.127 0.000 1.218 12 S HN 0.721 nan 8.310 nan 0.000 0.591 13 A N 2.238 125.135 122.820 0.128 0.000 1.933 13 A HA 0.165 4.478 4.320 -0.012 0.000 0.218 13 A C 1.962 179.640 177.584 0.158 0.000 1.175 13 A CA 1.317 53.407 52.037 0.088 0.000 0.628 13 A CB -0.748 18.229 19.000 -0.039 0.000 0.814 13 A HN 0.547 nan 8.150 nan 0.000 0.444 14 L N -0.914 120.441 121.223 0.219 0.000 2.012 14 L HA -0.269 4.065 4.340 -0.012 0.000 0.210 14 L C 2.941 179.824 176.870 0.020 0.000 1.073 14 L CA 1.994 56.899 54.840 0.109 0.000 0.748 14 L CB -0.579 41.428 42.059 -0.086 0.000 0.891 14 L HN 0.580 nan 8.230 nan 0.000 0.431 15 Q N 0.524 120.315 119.800 -0.014 0.000 2.050 15 Q HA -0.220 4.113 4.340 -0.012 0.000 0.202 15 Q C 2.366 178.355 176.000 -0.018 0.000 0.980 15 Q CA 1.767 57.553 55.803 -0.028 0.000 0.840 15 Q CB -0.074 28.645 28.738 -0.033 0.000 0.898 15 Q HN 0.513 nan 8.270 nan 0.000 0.424 16 I N 0.681 121.244 120.570 -0.011 0.000 2.208 16 I HA -0.321 3.842 4.170 -0.012 0.000 0.245 16 I C 2.223 178.313 176.117 -0.045 0.000 1.097 16 I CA 1.053 62.328 61.300 -0.041 0.000 1.363 16 I CB -0.162 37.809 38.000 -0.049 0.000 1.051 16 I HN 0.268 nan 8.210 nan 0.000 0.413 17 L N 0.066 121.286 121.223 -0.005 0.000 2.179 17 L HA -0.124 4.209 4.340 -0.012 0.000 0.208 17 L C 2.494 179.389 176.870 0.042 0.000 1.096 17 L CA 0.664 55.516 54.840 0.020 0.000 0.779 17 L CB -0.464 41.632 42.059 0.061 0.000 0.922 17 L HN 0.143 nan 8.230 nan 0.000 0.443 18 K N 1.108 121.530 120.400 0.038 0.000 2.057 18 K HA -0.081 4.232 4.320 -0.012 0.000 0.206 18 K C 1.948 178.558 176.600 0.017 0.000 1.050 18 K CA 1.582 57.890 56.287 0.035 0.000 0.935 18 K CB -0.748 31.764 32.500 0.021 0.000 0.715 18 K HN 0.161 nan 8.250 nan 0.000 0.439 19 G N -0.064 108.729 108.800 -0.011 0.000 2.422 19 G HA2 -0.224 3.729 3.960 -0.012 0.000 0.218 19 G HA3 -0.224 3.729 3.960 -0.012 0.000 0.218 19 G C 1.628 176.526 174.900 -0.003 0.000 1.146 19 G CA 1.032 46.111 45.100 -0.034 0.000 0.769 19 G HN 0.447 nan 8.290 nan 0.000 0.547 20 A N 0.688 123.508 122.820 -0.000 0.000 1.873 20 A HA 0.023 4.336 4.320 -0.012 0.000 0.215 20 A C 2.236 179.950 177.584 0.216 0.000 1.186 20 A CA 2.227 54.307 52.037 0.072 0.000 0.616 20 A CB -0.404 18.566 19.000 -0.051 0.000 0.823 20 A HN 0.329 nan 8.150 nan 0.000 0.442 21 K N 0.126 120.602 120.400 0.126 0.000 2.044 21 K HA -0.180 4.133 4.320 -0.012 0.000 0.210 21 K C 1.387 178.033 176.600 0.077 0.000 1.049 21 K CA 1.891 58.243 56.287 0.107 0.000 0.927 21 K CB -0.299 32.248 32.500 0.079 0.000 0.713 21 K HN 0.408 nan 8.250 nan 0.000 0.443 22 D N 0.394 120.827 120.400 0.054 0.000 2.265 22 D HA -0.128 4.505 4.640 -0.012 0.000 0.208 22 D C 0.981 177.293 176.300 0.021 0.000 0.977 22 D CA 0.905 54.919 54.000 0.024 0.000 0.871 22 D CB 0.077 40.875 40.800 -0.003 0.000 0.925 22 D HN 0.273 nan 8.370 nan 0.000 0.485 23 E N -0.824 119.418 120.200 0.070 0.000 2.476 23 E HA 0.233 4.576 4.350 -0.012 0.000 0.196 23 E C 1.223 177.783 176.600 -0.066 0.000 1.029 23 E CA 0.180 56.613 56.400 0.054 0.000 0.896 23 E CB 0.798 30.607 29.700 0.180 0.000 1.012 23 E HN 0.252 nan 8.360 nan 0.000 0.475 24 G N 1.203 109.977 108.800 -0.043 0.000 2.141 24 G HA2 -0.256 3.697 3.960 -0.012 0.000 0.231 24 G HA3 -0.256 3.697 3.960 -0.012 0.000 0.231 24 G C -0.053 174.725 174.900 -0.203 0.000 0.984 24 G CA -0.321 44.695 45.100 -0.140 0.000 0.660 24 G HN 0.160 nan 8.290 nan 0.000 0.525 25 F N 1.459 121.409 119.950 0.001 0.000 2.375 25 F HA 0.528 5.047 4.527 -0.013 0.000 0.333 25 F C 1.085 176.907 175.800 0.036 0.000 1.104 25 F CA -0.549 57.458 58.000 0.012 0.000 1.149 25 F CB 0.805 39.802 39.000 -0.004 0.000 1.190 25 F HN 0.062 nan 8.300 nan 0.000 0.533 26 E N 0.626 120.978 120.200 0.253 0.000 2.343 26 E HA 0.335 4.678 4.350 -0.012 0.000 0.269 26 E C -0.473 176.268 176.600 0.235 0.000 1.047 26 E CA -0.402 56.135 56.400 0.229 0.000 0.874 26 E CB 1.125 30.976 29.700 0.252 0.000 1.033 26 E HN 0.608 nan 8.360 nan 0.000 0.409 27 T N -0.514 114.178 114.554 0.230 0.000 2.863 27 T HA 0.689 5.032 4.350 -0.012 0.000 0.285 27 T C -0.251 174.582 174.700 0.222 0.000 1.009 27 T CA -0.803 61.400 62.100 0.171 0.000 0.989 27 T CB 0.724 69.668 68.868 0.126 0.000 1.004 27 T HN 0.272 nan 8.240 nan 0.000 0.455 28 I N 1.663 122.309 120.570 0.128 0.000 2.466 28 I HA 0.653 4.816 4.170 -0.012 0.000 0.289 28 I C -0.079 176.038 176.117 0.001 0.000 1.026 28 I CA -1.194 60.178 61.300 0.119 0.000 1.078 28 I CB 1.955 39.996 38.000 0.069 0.000 1.249 28 I HN 0.950 nan 8.210 nan 0.000 0.429 29 A N 6.450 129.199 122.820 -0.118 0.000 2.330 29 A HA 0.910 5.223 4.320 -0.012 0.000 0.327 29 A C -0.945 176.219 177.584 -0.700 0.000 1.155 29 A CA -0.386 51.370 52.037 -0.468 0.000 0.803 29 A CB 0.687 19.349 19.000 -0.564 0.000 1.208 29 A HN 0.623 nan 8.150 nan 0.000 0.477 30 F N 0.376 119.897 119.950 -0.715 0.000 2.565 30 F HA 0.931 5.452 4.527 -0.010 0.000 0.313 30 F C 0.310 175.688 175.800 -0.703 0.000 1.091 30 F CA -0.219 57.365 58.000 -0.693 0.000 0.915 30 F CB 1.514 40.351 39.000 -0.272 0.000 1.208 30 F HN 1.182 nan 8.300 nan 0.000 0.453 31 G N 0.469 109.019 108.800 -0.417 0.000 2.404 31 G HA2 0.295 4.248 3.960 -0.012 0.000 0.253 31 G HA3 0.295 4.248 3.960 -0.012 0.000 0.253 31 G C -1.448 173.481 174.900 0.048 0.000 1.253 31 G CA -0.439 44.447 45.100 -0.358 0.000 0.917 31 G HN 0.879 nan 8.290 nan 0.000 0.480 32 S N -0.239 115.506 115.700 0.075 0.000 2.560 32 S HA 0.369 4.832 4.470 -0.012 0.000 0.284 32 S C 1.948 176.700 174.600 0.254 0.000 1.327 32 S CA 0.858 59.158 58.200 0.167 0.000 1.055 32 S CB 0.772 64.046 63.200 0.124 0.000 0.868 32 S HN 1.777 nan 8.310 nan 0.000 0.506 33 S N 4.183 119.992 115.700 0.182 0.000 2.453 33 S HA -0.070 4.393 4.470 -0.012 0.000 0.231 33 S C 1.694 176.299 174.600 0.007 0.000 1.005 33 S CA 0.791 59.050 58.200 0.099 0.000 0.949 33 S CB -0.289 62.963 63.200 0.087 0.000 0.774 33 S HN 0.831 nan 8.310 nan 0.000 0.510 34 K N 1.644 122.075 120.400 0.053 0.000 2.147 34 K HA -0.073 4.240 4.320 -0.012 0.000 0.205 34 K C 1.839 178.461 176.600 0.036 0.000 1.049 34 K CA 1.756 58.068 56.287 0.042 0.000 0.936 34 K CB -0.277 32.263 32.500 0.065 0.000 0.722 34 K HN 0.485 nan 8.250 nan 0.000 0.446 35 V N -1.642 118.316 119.914 0.073 0.000 3.647 35 V HA 0.096 4.209 4.120 -0.012 0.000 0.279 35 V C 1.937 178.077 176.094 0.077 0.000 1.314 35 V CA 0.607 62.989 62.300 0.137 0.000 1.125 35 V CB -0.156 31.845 31.823 0.297 0.000 0.907 35 V HN 0.211 nan 8.190 nan 0.000 0.434 36 K N 1.714 121.933 120.400 -0.303 0.000 2.074 36 K HA -0.104 4.209 4.320 -0.012 0.000 0.209 36 K C -0.284 176.133 176.600 -0.305 0.000 1.048 36 K CA 2.183 57.958 56.287 -0.854 0.000 0.926 36 K CB -1.148 30.675 32.500 -1.129 0.000 0.713 36 K HN 0.479 nan 8.250 nan 0.000 0.444 37 P HA -0.153 nan 4.420 nan 0.000 0.218 37 P C 1.189 178.520 177.300 0.052 0.000 1.148 37 P CA 0.800 63.858 63.100 -0.070 0.000 0.822 37 P CB 0.031 31.748 31.700 0.029 0.000 0.784 38 L N -1.770 119.501 121.223 0.079 0.000 2.079 38 L HA -0.156 4.177 4.340 -0.012 0.000 0.210 38 L C 1.755 178.556 176.870 -0.115 0.000 1.081 38 L CA 1.962 56.790 54.840 -0.021 0.000 0.752 38 L CB -0.999 40.851 42.059 -0.347 0.000 0.896 38 L HN -0.005 nan 8.230 nan 0.000 0.433 39 Y N -2.258 118.141 120.300 0.165 0.000 2.449 39 Y HA 0.110 4.654 4.550 -0.010 0.000 0.254 39 Y C 1.978 177.956 175.900 0.130 0.000 1.140 39 Y CA 0.630 58.846 58.100 0.193 0.000 1.272 39 Y CB -0.057 38.570 38.460 0.279 0.000 1.114 39 Y HN 0.300 nan 8.280 nan 0.000 0.525 40 T N -4.363 110.272 114.554 0.135 0.000 2.969 40 T HA 0.197 4.540 4.350 -0.012 0.000 0.258 40 T C 1.312 175.971 174.700 -0.068 0.000 0.962 40 T CA -0.078 62.050 62.100 0.045 0.000 0.903 40 T CB 0.403 69.274 68.868 0.006 0.000 1.177 40 T HN 0.104 nan 8.240 nan 0.000 0.511 41 K N -0.384 119.918 120.400 -0.163 0.000 2.363 41 K HA 0.267 4.580 4.320 -0.012 0.000 0.215 41 K C 1.442 177.788 176.600 -0.423 0.000 1.179 41 K CA -0.066 56.011 56.287 -0.350 0.000 0.856 41 K CB 0.113 32.271 32.500 -0.569 0.000 1.371 41 K HN 0.246 nan 8.250 nan 0.000 0.455 42 Y N -0.143 119.995 120.300 -0.270 0.000 2.200 42 Y HA -0.005 4.537 4.550 -0.014 0.000 0.290 42 Y C 0.365 175.717 175.900 -0.913 0.000 1.137 42 Y CA 0.827 58.578 58.100 -0.582 0.000 1.163 42 Y CB 0.252 38.347 38.460 -0.608 0.000 0.988 42 Y HN -0.063 nan 8.280 nan 0.000 0.518 43 F N 0.767 120.752 119.950 0.058 0.000 2.824 43 F HA 0.337 4.852 4.527 -0.021 0.000 0.375 43 F C -2.648 173.172 175.800 0.034 0.000 1.190 43 F CA -2.758 55.257 58.000 0.025 0.000 1.180 43 F CB 1.068 40.067 39.000 -0.001 0.000 1.477 43 F HN -0.247 nan 8.300 nan 0.000 0.542 44 P HA 0.031 nan 4.420 nan 0.000 0.256 44 P C 0.668 178.047 177.300 0.132 0.000 1.688 44 P CA 0.324 63.483 63.100 0.099 0.000 1.162 44 P CB 0.620 32.338 31.700 0.029 0.000 1.870 45 V N -0.203 119.822 119.914 0.185 0.000 3.604 45 V HA 0.519 4.632 4.120 -0.012 0.000 0.277 45 V C 0.797 176.993 176.094 0.169 0.000 1.399 45 V CA 0.170 62.572 62.300 0.170 0.000 1.034 45 V CB -0.160 31.774 31.823 0.185 0.000 0.824 45 V HN 0.288 nan 8.190 nan 0.000 0.439 46 A N 0.835 123.778 122.820 0.206 0.000 2.249 46 A HA 0.557 4.870 4.320 -0.012 0.000 0.314 46 A C 0.572 178.243 177.584 0.145 0.000 1.290 46 A CA -0.227 51.928 52.037 0.197 0.000 0.893 46 A CB 0.431 19.595 19.000 0.272 0.000 1.165 46 A HN 0.263 nan 8.150 nan 0.000 0.530 47 D N 0.756 121.224 120.400 0.114 0.000 2.183 47 D HA -0.017 4.616 4.640 -0.012 0.000 0.203 47 D C -0.551 175.604 176.300 -0.242 0.000 0.969 47 D CA 1.905 55.874 54.000 -0.051 0.000 0.842 47 D CB 0.078 40.861 40.800 -0.028 0.000 0.957 47 D HN 0.644 nan 8.370 nan 0.000 0.484 48 Y N -0.916 119.442 120.300 0.096 0.000 2.391 48 Y HA 0.386 4.929 4.550 -0.012 0.000 0.341 48 Y C -0.790 175.190 175.900 0.134 0.000 0.965 48 Y CA -1.087 57.073 58.100 0.100 0.000 1.067 48 Y CB 1.524 40.019 38.460 0.058 0.000 1.199 48 Y HN -0.297 nan 8.280 nan 0.000 0.450 49 F N 4.687 124.736 119.950 0.165 0.000 2.449 49 F HA 0.687 5.206 4.527 -0.013 0.000 0.342 49 F C -0.994 174.878 175.800 0.119 0.000 1.127 49 F CA -0.971 57.098 58.000 0.114 0.000 0.975 49 F CB 0.676 39.722 39.000 0.076 0.000 1.146 49 F HN 0.330 nan 8.300 nan 0.000 0.444 50 I N 5.481 125.999 120.570 -0.088 0.000 2.362 50 I HA 0.234 4.397 4.170 -0.012 0.000 0.289 50 I C -0.275 175.873 176.117 0.051 0.000 0.994 50 I CA -0.522 60.807 61.300 0.048 0.000 1.158 50 I CB 1.673 39.675 38.000 0.004 0.000 1.315 50 I HN 0.540 nan 8.210 nan 0.000 0.451 51 E N 6.621 126.958 120.200 0.228 0.000 2.346 51 E HA 0.189 4.532 4.350 -0.012 0.000 0.317 51 E C -0.682 176.016 176.600 0.162 0.000 1.404 51 E CA 0.057 56.617 56.400 0.267 0.000 1.534 51 E CB 0.057 29.915 29.700 0.263 0.000 1.309 51 E HN 0.552 nan 8.360 nan 0.000 0.499 52 E N 0.483 120.765 120.200 0.138 0.000 2.356 52 E HA 0.126 4.469 4.350 -0.012 0.000 0.275 52 E C 0.205 176.955 176.600 0.249 0.000 0.904 52 E CA -0.577 55.909 56.400 0.143 0.000 0.757 52 E CB 1.909 31.650 29.700 0.067 0.000 1.232 52 E HN -0.007 nan 8.360 nan 0.000 0.442 53 K N 1.252 121.823 120.400 0.284 0.000 2.026 53 K HA -0.136 4.177 4.320 -0.012 0.000 0.208 53 K C 0.071 177.029 176.600 0.596 0.000 1.048 53 K CA 1.570 58.128 56.287 0.451 0.000 0.929 53 K CB 0.159 32.853 32.500 0.323 0.000 0.713 53 K HN 0.490 nan 8.250 nan 0.000 0.439 54 Y N 1.103 121.505 120.300 0.170 0.000 2.484 54 Y HA 0.307 4.850 4.550 -0.012 0.000 0.348 54 Y C -2.733 173.093 175.900 -0.124 0.000 1.103 54 Y CA -2.965 55.130 58.100 -0.008 0.000 1.317 54 Y CB 1.411 39.902 38.460 0.051 0.000 1.096 54 Y HN 0.016 nan 8.280 nan 0.000 0.568 55 P HA 0.148 nan 4.420 nan 0.000 0.231 55 P C 0.660 177.567 177.300 -0.655 0.000 1.811 55 P CA 0.271 63.092 63.100 -0.464 0.000 1.051 55 P CB 0.794 32.317 31.700 -0.295 0.000 1.951 56 E N 1.938 121.598 120.200 -0.900 0.000 2.065 56 E HA -0.278 4.065 4.350 -0.012 0.000 0.201 56 E C 1.673 178.062 176.600 -0.353 0.000 1.016 56 E CA 1.525 57.470 56.400 -0.758 0.000 0.818 56 E CB 0.032 29.408 29.700 -0.540 0.000 0.749 56 E HN 0.452 nan 8.360 nan 0.000 0.453 57 E N 0.200 120.249 120.200 -0.251 0.000 2.031 57 E HA -0.278 4.065 4.350 -0.012 0.000 0.193 57 E C 2.133 178.648 176.600 -0.143 0.000 0.994 57 E CA 1.513 57.823 56.400 -0.150 0.000 0.800 57 E CB -0.118 29.517 29.700 -0.107 0.000 0.752 57 E HN 0.318 nan 8.360 nan 0.000 0.447 58 E N 0.122 120.225 120.200 -0.162 0.000 2.110 58 E HA -0.189 4.154 4.350 -0.012 0.000 0.193 58 E C 2.274 178.771 176.600 -0.172 0.000 0.988 58 E CA 0.863 57.176 56.400 -0.144 0.000 0.804 58 E CB -0.027 29.596 29.700 -0.128 0.000 0.745 58 E HN 0.321 nan 8.360 nan 0.000 0.458 59 L N 0.408 121.500 121.223 -0.219 0.000 2.093 59 L HA -0.177 4.156 4.340 -0.012 0.000 0.208 59 L C 2.473 179.268 176.870 -0.126 0.000 1.085 59 L CA 0.702 55.424 54.840 -0.197 0.000 0.755 59 L CB -0.254 41.653 42.059 -0.254 0.000 0.904 59 L HN 0.242 nan 8.230 nan 0.000 0.435 60 L N -0.442 120.714 121.223 -0.112 0.000 2.093 60 L HA -0.179 4.154 4.340 -0.012 0.000 0.208 60 L C 2.229 179.063 176.870 -0.059 0.000 1.085 60 L CA 0.860 55.663 54.840 -0.062 0.000 0.755 60 L CB -0.546 41.483 42.059 -0.050 0.000 0.904 60 L HN 0.337 nan 8.230 nan 0.000 0.435 61 N N 0.141 118.794 118.700 -0.077 0.000 2.309 61 N HA -0.084 4.649 4.740 -0.012 0.000 0.182 61 N C 1.577 177.036 175.510 -0.085 0.000 1.018 61 N CA 1.076 54.086 53.050 -0.068 0.000 0.876 61 N CB -0.045 38.401 38.487 -0.067 0.000 0.972 61 N HN 0.333 nan 8.380 nan 0.000 0.434 62 L N 0.526 121.673 121.223 -0.126 0.000 2.628 62 L HA 0.169 4.502 4.340 -0.012 0.000 0.229 62 L C -0.146 176.662 176.870 -0.104 0.000 1.137 62 L CA -0.071 54.665 54.840 -0.174 0.000 0.909 62 L CB -0.226 41.636 42.059 -0.329 0.000 1.137 62 L HN 0.051 nan 8.230 nan 0.000 0.470 63 N N 0.002 118.669 118.700 -0.055 0.000 2.735 63 N HA -0.170 4.563 4.740 -0.012 0.000 0.248 63 N C 0.253 175.765 175.510 0.003 0.000 1.083 63 N CA 0.887 53.930 53.050 -0.010 0.000 0.703 63 N CB -1.202 37.291 38.487 0.011 0.000 1.005 63 N HN 0.381 nan 8.380 nan 0.000 0.550 64 A N -0.163 122.645 122.820 -0.021 0.000 2.425 64 A HA 0.513 4.826 4.320 -0.012 0.000 0.249 64 A C 0.590 178.190 177.584 0.027 0.000 1.084 64 A CA -0.138 51.894 52.037 -0.008 0.000 0.781 64 A CB 0.903 19.884 19.000 -0.031 0.000 1.019 64 A HN 0.100 nan 8.150 nan 0.000 0.490 65 V N 3.583 123.508 119.914 0.018 0.000 2.417 65 V HA 0.267 4.380 4.120 -0.012 0.000 0.291 65 V C -0.075 176.020 176.094 0.002 0.000 1.024 65 V CA -0.535 61.784 62.300 0.032 0.000 0.861 65 V CB 1.664 33.498 31.823 0.018 0.000 0.985 65 V HN 0.635 nan 8.190 nan 0.000 0.436 66 V N 6.200 126.131 119.914 0.028 0.000 2.408 66 V HA 0.216 4.329 4.120 -0.012 0.000 0.267 66 V C 0.164 176.151 176.094 -0.178 0.000 1.047 66 V CA -0.294 61.974 62.300 -0.053 0.000 0.937 66 V CB 1.544 33.346 31.823 -0.035 0.000 0.999 66 V HN 0.612 nan 8.190 nan 0.000 0.472 67 V N 9.322 129.113 119.914 -0.205 0.000 2.368 67 V HA 0.254 4.367 4.120 -0.012 0.000 0.266 67 V C -1.885 174.016 176.094 -0.322 0.000 1.045 67 V CA -1.629 60.545 62.300 -0.210 0.000 0.899 67 V CB 1.331 33.038 31.823 -0.192 0.000 1.006 67 V HN 0.751 nan 8.190 nan 0.000 0.470 68 P HA 0.186 nan 4.420 nan 0.000 0.276 68 P C 0.082 177.297 177.300 -0.141 0.000 1.243 68 P CA 0.024 62.880 63.100 -0.406 0.000 0.768 68 P CB 0.615 32.117 31.700 -0.330 0.000 0.856 69 T N -0.696 113.812 114.554 -0.076 0.000 2.847 69 T HA 0.367 4.710 4.350 -0.012 0.000 0.279 69 T C 1.673 176.309 174.700 -0.108 0.000 0.984 69 T CA -0.348 61.755 62.100 0.006 0.000 0.988 69 T CB 0.454 69.392 68.868 0.116 0.000 1.040 69 T HN 0.366 nan 8.240 nan 0.000 0.528 70 G N -0.405 108.031 108.800 -0.607 0.000 2.807 70 G HA2 0.158 4.111 3.960 -0.012 0.000 0.207 70 G HA3 0.158 4.111 3.960 -0.012 0.000 0.207 70 G C 0.883 175.541 174.900 -0.403 0.000 1.151 70 G CA 0.364 44.935 45.100 -0.882 0.000 0.800 70 G HN 1.011 nan 8.290 nan 0.000 0.523 71 S N -1.709 113.921 115.700 -0.117 0.000 2.911 71 S HA 0.171 4.634 4.470 -0.012 0.000 0.261 71 S C 1.199 175.836 174.600 0.062 0.000 1.021 71 S CA -0.358 57.875 58.200 0.054 0.000 1.222 71 S CB -0.418 62.921 63.200 0.232 0.000 1.171 71 S HN 0.121 nan 8.310 nan 0.000 0.669 72 F N 3.176 123.058 119.950 -0.113 0.000 2.134 72 F HA 0.033 4.554 4.527 -0.011 0.000 0.299 72 F C 1.840 177.560 175.800 -0.134 0.000 1.097 72 F CA 1.614 59.502 58.000 -0.186 0.000 1.264 72 F CB -0.342 38.634 39.000 -0.039 0.000 1.001 72 F HN 0.128 nan 8.300 nan 0.000 0.479 73 V N 0.502 120.330 119.914 -0.145 0.000 2.453 73 V HA -0.180 3.933 4.120 -0.012 0.000 0.247 73 V C 2.733 178.697 176.094 -0.216 0.000 1.048 73 V CA 1.395 63.560 62.300 -0.226 0.000 1.049 73 V CB -1.570 30.229 31.823 -0.039 0.000 0.672 73 V HN 0.473 nan 8.190 nan 0.000 0.457 74 A N -0.649 122.073 122.820 -0.165 0.000 1.858 74 A HA -0.249 4.064 4.320 -0.012 0.000 0.216 74 A C 2.157 179.582 177.584 -0.264 0.000 1.190 74 A CA 1.835 53.755 52.037 -0.195 0.000 0.617 74 A CB -0.809 18.078 19.000 -0.190 0.000 0.827 74 A HN 0.633 nan 8.150 nan 0.000 0.443 75 H N -1.548 117.364 119.070 -0.264 0.000 2.462 75 H HA 0.030 4.579 4.556 -0.012 0.000 0.292 75 H C 1.538 176.714 175.328 -0.255 0.000 1.049 75 H CA 1.522 57.410 56.048 -0.266 0.000 1.334 75 H CB 0.180 29.669 29.762 -0.456 0.000 1.404 75 H HN 0.355 nan 8.280 nan 0.000 0.544 76 L N -0.970 120.096 121.223 -0.263 0.000 2.470 76 L HA 0.236 4.569 4.340 -0.012 0.000 0.219 76 L C 0.864 177.604 176.870 -0.217 0.000 1.071 76 L CA 0.885 55.562 54.840 -0.271 0.000 0.850 76 L CB 0.400 42.141 42.059 -0.531 0.000 1.040 76 L HN 0.309 nan 8.230 nan 0.000 0.475 77 G N -0.274 108.395 108.800 -0.219 0.000 2.785 77 G HA2 -0.217 3.736 3.960 -0.012 0.000 0.686 77 G HA3 -0.217 3.736 3.960 -0.012 0.000 0.686 77 G C 0.482 175.277 174.900 -0.175 0.000 1.155 77 G CA -0.103 44.901 45.100 -0.159 0.000 0.760 77 G HN 0.119 nan 8.290 nan 0.000 0.624 78 I N 0.317 120.808 120.570 -0.132 0.000 2.493 78 I HA -0.044 4.119 4.170 -0.012 0.000 0.254 78 I C 2.281 178.328 176.117 -0.116 0.000 1.160 78 I CA 2.113 63.340 61.300 -0.121 0.000 1.445 78 I CB -0.011 37.936 38.000 -0.089 0.000 1.086 78 I HN 0.843 nan 8.210 nan 0.000 0.433 79 E N 0.633 120.773 120.200 -0.100 0.000 2.046 79 E HA -0.247 4.096 4.350 -0.012 0.000 0.190 79 E C 2.292 178.836 176.600 -0.094 0.000 0.982 79 E CA 1.079 57.430 56.400 -0.083 0.000 0.800 79 E CB -0.047 29.617 29.700 -0.060 0.000 0.756 79 E HN 0.568 nan 8.360 nan 0.000 0.449 80 L N 0.344 121.497 121.223 -0.117 0.000 2.027 80 L HA -0.152 4.181 4.340 -0.012 0.000 0.206 80 L C 2.302 179.050 176.870 -0.204 0.000 1.074 80 L CA 0.917 55.673 54.840 -0.139 0.000 0.745 80 L CB -0.091 41.874 42.059 -0.156 0.000 0.898 80 L HN 0.052 nan 8.230 nan 0.000 0.433 81 V N -0.114 119.652 119.914 -0.246 0.000 2.343 81 V HA -0.302 3.811 4.120 -0.012 0.000 0.247 81 V C 2.313 178.315 176.094 -0.155 0.000 1.051 81 V CA 2.135 64.301 62.300 -0.223 0.000 1.036 81 V CB -0.555 31.141 31.823 -0.212 0.000 0.654 81 V HN 0.481 nan 8.190 nan 0.000 0.451 82 E N -0.158 119.953 120.200 -0.150 0.000 2.347 82 E HA -0.103 4.240 4.350 -0.012 0.000 0.196 82 E C 1.560 178.109 176.600 -0.085 0.000 1.008 82 E CA 0.837 57.155 56.400 -0.137 0.000 0.852 82 E CB -0.079 29.549 29.700 -0.120 0.000 0.783 82 E HN 0.714 nan 8.360 nan 0.000 0.505 83 N N 0.147 118.809 118.700 -0.064 0.000 2.236 83 N HA 0.099 4.832 4.740 -0.012 0.000 0.196 83 N C -0.075 175.445 175.510 0.017 0.000 1.114 83 N CA -0.326 52.711 53.050 -0.022 0.000 0.859 83 N CB 0.242 38.720 38.487 -0.015 0.000 0.982 83 N HN 0.145 nan 8.380 nan 0.000 0.493 84 M N -0.095 119.510 119.600 0.008 0.000 2.249 84 M HA 0.155 4.628 4.480 -0.012 0.000 0.340 84 M C 0.556 176.943 176.300 0.145 0.000 1.166 84 M CA 0.237 55.597 55.300 0.099 0.000 1.115 84 M CB 0.917 33.531 32.600 0.023 0.000 1.606 84 M HN -0.205 nan 8.290 nan 0.000 0.448 85 K N 2.577 123.093 120.400 0.192 0.000 2.262 85 K HA 0.173 4.486 4.320 -0.012 0.000 0.200 85 K C 0.288 176.976 176.600 0.147 0.000 1.049 85 K CA 0.411 56.779 56.287 0.135 0.000 0.979 85 K CB -0.133 32.425 32.500 0.097 0.000 0.773 85 K HN 0.684 nan 8.250 nan 0.000 0.474 86 V N 4.739 124.779 119.914 0.211 0.000 2.599 86 V HA 0.012 4.125 4.120 -0.012 0.000 0.300 86 V C -2.193 174.025 176.094 0.207 0.000 1.034 86 V CA -1.217 61.197 62.300 0.189 0.000 1.115 86 V CB 0.181 32.141 31.823 0.229 0.000 0.934 86 V HN 0.084 nan 8.190 nan 0.000 0.485 87 P HA 0.009 nan 4.420 nan 0.000 0.265 87 P C -1.113 176.340 177.300 0.255 0.000 1.187 87 P CA 0.361 63.580 63.100 0.198 0.000 0.766 87 P CB 0.121 31.916 31.700 0.159 0.000 0.820 88 Y N 3.874 124.258 120.300 0.139 0.000 2.328 88 Y HA 0.466 5.010 4.550 -0.010 0.000 0.336 88 Y C -0.853 175.151 175.900 0.173 0.000 0.960 88 Y CA -1.461 56.718 58.100 0.130 0.000 1.134 88 Y CB 0.600 39.122 38.460 0.104 0.000 1.166 88 Y HN 0.197 nan 8.280 nan 0.000 0.464 89 F N 6.853 126.700 119.950 -0.172 0.000 2.471 89 F HA 0.547 5.068 4.527 -0.011 0.000 0.365 89 F C 0.464 176.190 175.800 -0.123 0.000 1.095 89 F CA 1.205 59.181 58.000 -0.040 0.000 1.174 89 F CB -0.244 38.718 39.000 -0.064 0.000 1.105 89 F HN 0.801 nan 8.300 nan 0.000 0.535 90 G N 4.342 112.835 108.800 -0.511 0.000 2.384 90 G HA2 -0.096 3.857 3.960 -0.012 0.000 0.668 90 G HA3 -0.096 3.857 3.960 -0.012 0.000 0.668 90 G C -1.745 172.833 174.900 -0.537 0.000 1.280 90 G CA -1.053 43.557 45.100 -0.818 0.000 0.992 90 G HN 0.835 nan 8.290 nan 0.000 0.512 91 N N 0.308 118.432 118.700 -0.960 0.000 2.457 91 N HA 0.351 5.084 4.740 -0.012 0.000 0.250 91 N C 1.333 176.662 175.510 -0.302 0.000 0.982 91 N CA -0.501 52.163 53.050 -0.642 0.000 0.941 91 N CB 1.191 39.135 38.487 -0.906 0.000 1.120 91 N HN 0.581 nan 8.380 nan 0.000 0.505 92 K N 2.343 122.558 120.400 -0.308 0.000 2.209 92 K HA -0.057 4.256 4.320 -0.012 0.000 0.204 92 K C 1.139 177.606 176.600 -0.221 0.000 1.048 92 K CA 0.922 56.951 56.287 -0.430 0.000 0.940 92 K CB 0.211 32.410 32.500 -0.500 0.000 0.729 92 K HN 0.513 nan 8.250 nan 0.000 0.451 93 R N 0.457 120.863 120.500 -0.156 0.000 2.241 93 R HA -0.071 4.262 4.340 -0.012 0.000 0.224 93 R C 2.021 178.307 176.300 -0.022 0.000 1.101 93 R CA 0.623 56.678 56.100 -0.074 0.000 0.995 93 R CB -0.191 30.070 30.300 -0.065 0.000 0.870 93 R HN -0.003 nan 8.270 nan 0.000 0.463 94 V N 1.211 121.061 119.914 -0.108 0.000 2.667 94 V HA -0.170 3.943 4.120 -0.012 0.000 0.252 94 V C 2.159 178.310 176.094 0.094 0.000 1.065 94 V CA 1.285 63.543 62.300 -0.071 0.000 1.083 94 V CB -0.362 31.390 31.823 -0.119 0.000 0.692 94 V HN 0.298 nan 8.190 nan 0.000 0.468 95 L N 0.645 121.888 121.223 0.033 0.000 2.079 95 L HA -0.231 4.102 4.340 -0.012 0.000 0.210 95 L C 2.843 179.743 176.870 0.050 0.000 1.081 95 L CA 2.242 57.105 54.840 0.039 0.000 0.752 95 L CB -0.709 41.330 42.059 -0.034 0.000 0.896 95 L HN 0.455 nan 8.230 nan 0.000 0.433 96 R N -0.858 119.661 120.500 0.032 0.000 2.092 96 R HA -0.171 4.162 4.340 -0.012 0.000 0.231 96 R C 1.921 178.178 176.300 -0.072 0.000 1.119 96 R CA 1.404 57.469 56.100 -0.058 0.000 0.970 96 R CB -0.841 29.370 30.300 -0.148 0.000 0.864 96 R HN 0.264 nan 8.270 nan 0.000 0.440 97 W N 2.612 123.884 121.300 -0.046 0.000 2.402 97 W HA -0.074 4.579 4.660 -0.012 0.000 0.286 97 W C 2.013 178.604 176.519 0.120 0.000 1.221 97 W CA 1.474 58.826 57.345 0.013 0.000 1.257 97 W CB -0.018 29.388 29.460 -0.090 0.000 1.120 97 W HN 0.380 nan 8.180 nan 0.000 0.551 98 E N -0.286 120.107 120.200 0.321 0.000 2.478 98 E HA -0.030 4.313 4.350 -0.012 0.000 0.194 98 E C 1.647 178.307 176.600 0.100 0.000 1.045 98 E CA 1.111 57.645 56.400 0.223 0.000 0.868 98 E CB -0.385 29.443 29.700 0.213 0.000 0.885 98 E HN 0.184 nan 8.360 nan 0.000 0.505 99 S N -0.011 115.721 115.700 0.052 0.000 2.524 99 S HA -0.004 4.459 4.470 -0.012 0.000 0.216 99 S C 0.437 175.011 174.600 -0.043 0.000 0.987 99 S CA -0.174 58.019 58.200 -0.011 0.000 0.909 99 S CB 0.180 63.361 63.200 -0.031 0.000 0.781 99 S HN 0.143 nan 8.310 nan 0.000 0.521 100 D N 1.113 121.497 120.400 -0.026 0.000 2.425 100 D HA 0.349 4.982 4.640 -0.012 0.000 0.240 100 D C 0.725 177.021 176.300 -0.006 0.000 1.080 100 D CA -0.497 53.478 54.000 -0.042 0.000 0.836 100 D CB 1.241 41.982 40.800 -0.100 0.000 1.125 100 D HN 0.032 nan 8.370 nan 0.000 0.525 101 R N 2.430 122.922 120.500 -0.013 0.000 2.127 101 R HA -0.101 4.232 4.340 -0.012 0.000 0.238 101 R C 1.231 177.536 176.300 0.009 0.000 1.134 101 R CA 0.908 57.008 56.100 -0.001 0.000 0.975 101 R CB 0.148 30.435 30.300 -0.021 0.000 0.865 101 R HN 0.437 nan 8.270 nan 0.000 0.447 102 N N 0.405 119.103 118.700 -0.003 0.000 2.216 102 N HA -0.098 4.635 4.740 -0.012 0.000 0.183 102 N C 1.590 177.109 175.510 0.016 0.000 1.017 102 N CA 0.879 53.925 53.050 -0.007 0.000 0.861 102 N CB -0.043 38.426 38.487 -0.030 0.000 0.986 102 N HN 0.068 nan 8.380 nan 0.000 0.428 103 L N 1.907 123.124 121.223 -0.010 0.000 2.109 103 L HA -0.003 4.330 4.340 -0.012 0.000 0.207 103 L C 2.238 179.334 176.870 0.376 0.000 1.086 103 L CA 1.262 56.121 54.840 0.031 0.000 0.760 103 L CB -0.804 41.068 42.059 -0.311 0.000 0.910 103 L HN 0.073 nan 8.230 nan 0.000 0.437 104 E N -0.369 119.994 120.200 0.271 0.000 2.049 104 E HA -0.279 4.064 4.350 -0.012 0.000 0.198 104 E C 2.375 179.089 176.600 0.190 0.000 1.007 104 E CA 1.271 57.829 56.400 0.264 0.000 0.809 104 E CB -0.134 29.637 29.700 0.119 0.000 0.749 104 E HN 0.366 nan 8.360 nan 0.000 0.450 105 R N 1.029 121.597 120.500 0.112 0.000 2.081 105 R HA -0.132 4.201 4.340 -0.012 0.000 0.235 105 R C 2.424 178.786 176.300 0.104 0.000 1.131 105 R CA 1.746 57.880 56.100 0.058 0.000 0.960 105 R CB -0.078 30.229 30.300 0.011 0.000 0.856 105 R HN -0.019 nan 8.270 nan 0.000 0.436 106 K N -0.367 120.137 120.400 0.173 0.000 2.032 106 K HA -0.221 4.092 4.320 -0.012 0.000 0.209 106 K C 1.913 178.677 176.600 0.273 0.000 1.048 106 K CA 1.645 58.060 56.287 0.213 0.000 0.927 106 K CB -0.375 32.286 32.500 0.269 0.000 0.712 106 K HN 0.260 nan 8.250 nan 0.000 0.441 107 W N 1.861 123.233 121.300 0.119 0.000 2.333 107 W HA -0.186 4.467 4.660 -0.011 0.000 0.316 107 W C 1.659 178.123 176.519 -0.092 0.000 1.215 107 W CA 1.319 58.633 57.345 -0.052 0.000 1.278 107 W CB -0.884 28.539 29.460 -0.062 0.000 1.154 107 W HN 0.089 nan 8.180 nan 0.000 0.486 108 L N 0.701 121.973 121.223 0.081 0.000 2.042 108 L HA -0.270 4.064 4.340 -0.012 0.000 0.210 108 L C 2.750 179.591 176.870 -0.048 0.000 1.076 108 L CA 1.551 56.329 54.840 -0.102 0.000 0.749 108 L CB -0.954 41.015 42.059 -0.150 0.000 0.893 108 L HN -0.183 nan 8.230 nan 0.000 0.432 109 K N 0.331 120.731 120.400 -0.001 0.000 2.057 109 K HA -0.217 4.096 4.320 -0.012 0.000 0.207 109 K C 2.122 178.723 176.600 0.001 0.000 1.049 109 K CA 1.343 57.625 56.287 -0.009 0.000 0.931 109 K CB -0.214 32.288 32.500 0.002 0.000 0.714 109 K HN 0.240 nan 8.250 nan 0.000 0.440 110 K N 0.637 121.058 120.400 0.035 0.000 2.097 110 K HA -0.056 4.257 4.320 -0.012 0.000 0.206 110 K C 1.662 178.265 176.600 0.005 0.000 1.049 110 K CA 1.166 57.465 56.287 0.020 0.000 0.933 110 K CB -0.030 32.482 32.500 0.020 0.000 0.717 110 K HN 0.078 nan 8.250 nan 0.000 0.442 111 A N 0.357 123.186 122.820 0.016 0.000 2.252 111 A HA 0.174 4.487 4.320 -0.012 0.000 0.207 111 A C 1.030 178.586 177.584 -0.048 0.000 1.194 111 A CA 0.679 52.704 52.037 -0.021 0.000 0.809 111 A CB -0.615 18.356 19.000 -0.048 0.000 0.814 111 A HN 0.506 nan 8.150 nan 0.000 0.482 112 G N -0.159 108.614 108.800 -0.044 0.000 2.295 112 G HA2 -0.202 3.751 3.960 -0.012 0.000 0.287 112 G HA3 -0.202 3.751 3.960 -0.012 0.000 0.287 112 G C -0.116 174.741 174.900 -0.071 0.000 1.055 112 G CA 0.384 45.454 45.100 -0.049 0.000 0.922 112 G HN 0.363 nan 8.290 nan 0.000 0.503 113 I N 0.168 120.677 120.570 -0.102 0.000 2.359 113 I HA 0.320 4.483 4.170 -0.012 0.000 0.294 113 I C 1.191 177.207 176.117 -0.168 0.000 0.987 113 I CA -0.973 60.237 61.300 -0.150 0.000 1.225 113 I CB 1.261 39.136 38.000 -0.209 0.000 1.366 113 I HN 0.149 nan 8.210 nan 0.000 0.466 114 R N 4.521 124.908 120.500 -0.188 0.000 2.502 114 R HA 0.307 4.640 4.340 -0.012 0.000 0.292 114 R C -0.346 175.805 176.300 -0.250 0.000 0.998 114 R CA -0.027 55.956 56.100 -0.195 0.000 1.056 114 R CB 0.422 30.603 30.300 -0.198 0.000 0.939 114 R HN 0.556 nan 8.270 nan 0.000 0.411 115 V N 0.832 120.634 119.914 -0.187 0.000 3.040 115 V HA 0.599 4.712 4.120 -0.012 0.000 0.312 115 V C -2.516 173.501 176.094 -0.127 0.000 1.115 115 V CA -2.903 59.294 62.300 -0.171 0.000 0.998 115 V CB 1.875 33.616 31.823 -0.137 0.000 1.042 115 V HN 0.549 nan 8.190 nan 0.000 0.433 116 P HA 0.265 nan 4.420 nan 0.000 0.272 116 P C -0.374 176.844 177.300 -0.136 0.000 1.223 116 P CA -0.170 62.884 63.100 -0.077 0.000 0.784 116 P CB 0.450 32.131 31.700 -0.032 0.000 0.923 117 E N 0.535 120.631 120.200 -0.174 0.000 2.398 117 E HA 0.214 4.557 4.350 -0.012 0.000 0.263 117 E C -0.927 175.426 176.600 -0.411 0.000 1.046 117 E CA -0.291 55.930 56.400 -0.298 0.000 0.908 117 E CB 0.491 29.979 29.700 -0.354 0.000 0.963 117 E HN 0.083 nan 8.360 nan 0.000 0.431 118 V N 4.051 123.688 119.914 -0.462 0.000 2.769 118 V HA 0.310 4.423 4.120 -0.012 0.000 0.312 118 V C -1.299 174.463 176.094 -0.553 0.000 1.061 118 V CA -0.654 61.400 62.300 -0.411 0.000 0.931 118 V CB 1.420 33.113 31.823 -0.217 0.000 1.010 118 V HN 0.562 nan 8.190 nan 0.000 0.433 119 Y N 1.933 122.147 120.300 -0.144 0.000 2.331 119 Y HA 0.441 4.984 4.550 -0.012 0.000 0.334 119 Y C 1.143 176.947 175.900 -0.159 0.000 0.960 119 Y CA -0.743 57.265 58.100 -0.154 0.000 1.130 119 Y CB 1.621 39.958 38.460 -0.205 0.000 1.164 119 Y HN 0.599 nan 8.280 nan 0.000 0.458 120 E N 0.920 121.131 120.200 0.018 0.000 2.112 120 E HA -0.101 4.242 4.350 -0.012 0.000 0.190 120 E C -0.246 176.345 176.600 -0.014 0.000 0.979 120 E CA 0.853 57.247 56.400 -0.009 0.000 0.814 120 E CB 0.240 29.938 29.700 -0.004 0.000 0.762 120 E HN 0.572 nan 8.360 nan 0.000 0.460 121 D N 0.213 120.612 120.400 -0.001 0.000 2.381 121 D HA 0.154 4.787 4.640 -0.012 0.000 0.235 121 D C -2.038 174.187 176.300 -0.125 0.000 1.068 121 D CA -2.573 51.419 54.000 -0.013 0.000 0.832 121 D CB 1.837 42.658 40.800 0.035 0.000 1.101 121 D HN -0.303 nan 8.370 nan 0.000 0.515 122 P HA -0.091 nan 4.420 nan 0.000 0.219 122 P C 0.487 177.585 177.300 -0.336 0.000 1.146 122 P CA 0.732 63.463 63.100 -0.614 0.000 0.808 122 P CB 0.332 31.372 31.700 -1.101 0.000 0.779 123 D N -0.891 119.476 120.400 -0.055 0.000 2.263 123 D HA -0.116 4.517 4.640 -0.012 0.000 0.208 123 D C 1.080 177.335 176.300 -0.075 0.000 0.971 123 D CA 0.984 54.995 54.000 0.019 0.000 0.867 123 D CB -0.520 40.347 40.800 0.112 0.000 0.929 123 D HN 0.219 nan 8.370 nan 0.000 0.492 124 D N -0.096 120.224 120.400 -0.133 0.000 2.340 124 D HA 0.042 4.675 4.640 -0.012 0.000 0.220 124 D C 0.652 176.712 176.300 -0.399 0.000 1.039 124 D CA -0.108 53.813 54.000 -0.131 0.000 0.866 124 D CB 0.479 41.295 40.800 0.027 0.000 0.913 124 D HN 0.278 nan 8.370 nan 0.000 0.523 125 I N 1.776 121.945 120.570 -0.667 0.000 2.769 125 I HA -0.103 4.060 4.170 -0.012 0.000 0.285 125 I C 1.412 177.241 176.117 -0.480 0.000 1.173 125 I CA 0.721 61.432 61.300 -0.983 0.000 1.389 125 I CB 0.430 38.002 38.000 -0.714 0.000 1.404 125 I HN -0.164 nan 8.210 nan 0.000 0.544 126 E N 6.261 126.241 120.200 -0.366 0.000 2.473 126 E HA 0.090 4.433 4.350 -0.012 0.000 0.204 126 E C -0.170 176.408 176.600 -0.037 0.000 0.994 126 E CA 0.164 56.505 56.400 -0.099 0.000 0.945 126 E CB 0.546 30.253 29.700 0.011 0.000 0.990 126 E HN 0.601 nan 8.360 nan 0.000 0.493 127 K N 0.363 120.743 120.400 -0.033 0.000 2.533 127 K HA 0.479 4.792 4.320 -0.012 0.000 0.272 127 K C -3.165 173.441 176.600 0.009 0.000 0.985 127 K CA -2.342 53.957 56.287 0.020 0.000 0.876 127 K CB 1.049 33.597 32.500 0.079 0.000 1.452 127 K HN -0.328 nan 8.250 nan 0.000 0.439 128 P HA -0.057 nan 4.420 nan 0.000 0.264 128 P C -0.539 176.801 177.300 0.066 0.000 1.183 128 P CA -0.323 62.785 63.100 0.015 0.000 0.763 128 P CB 0.518 32.210 31.700 -0.013 0.000 0.807 129 V N 1.429 121.364 119.914 0.034 0.000 3.074 129 V HA 0.650 4.763 4.120 -0.012 0.000 0.314 129 V C -0.537 175.561 176.094 0.007 0.000 1.117 129 V CA -1.163 61.159 62.300 0.036 0.000 1.014 129 V CB 2.338 34.144 31.823 -0.029 0.000 1.057 129 V HN 0.424 nan 8.190 nan 0.000 0.438 130 I N 1.743 122.272 120.570 -0.068 0.000 2.433 130 I HA 0.684 4.847 4.170 -0.012 0.000 0.292 130 I C -0.996 174.880 176.117 -0.402 0.000 1.001 130 I CA -0.844 60.337 61.300 -0.198 0.000 1.119 130 I CB 1.853 39.746 38.000 -0.179 0.000 1.289 130 I HN 0.612 nan 8.210 nan 0.000 0.438 131 V N 7.542 127.086 119.914 -0.616 0.000 2.370 131 V HA 0.383 4.496 4.120 -0.012 0.000 0.279 131 V C -0.279 175.399 176.094 -0.695 0.000 1.029 131 V CA -0.643 61.247 62.300 -0.683 0.000 0.870 131 V CB 1.191 32.374 31.823 -1.066 0.000 0.984 131 V HN 0.610 nan 8.190 nan 0.000 0.451 132 K N 6.197 126.265 120.400 -0.552 0.000 2.389 132 K HA 0.441 4.754 4.320 -0.012 0.000 0.261 132 K C -2.772 173.728 176.600 -0.166 0.000 1.014 132 K CA -1.725 54.214 56.287 -0.579 0.000 0.920 132 K CB 1.777 33.863 32.500 -0.690 0.000 1.149 132 K HN 0.374 nan 8.250 nan 0.000 0.444 133 P HA -0.109 nan 4.420 nan 0.000 0.268 133 P C -0.509 176.863 177.300 0.120 0.000 1.208 133 P CA -0.060 63.109 63.100 0.114 0.000 0.777 133 P CB 0.406 32.213 31.700 0.179 0.000 0.875 134 H N 1.772 120.873 119.070 0.052 0.000 2.897 134 H HA 0.054 4.603 4.556 -0.011 0.000 0.347 134 H C 1.496 176.852 175.328 0.046 0.000 1.068 134 H CA 1.821 57.891 56.048 0.037 0.000 1.426 134 H CB -0.077 29.703 29.762 0.029 0.000 1.410 134 H HN 0.798 nan 8.280 nan 0.000 0.597 135 G N 2.845 111.303 108.800 -0.571 0.000 2.175 135 G HA2 -0.309 3.644 3.960 -0.012 0.000 0.265 135 G HA3 -0.309 3.644 3.960 -0.012 0.000 0.265 135 G C 0.364 175.201 174.900 -0.104 0.000 0.979 135 G CA 0.466 45.356 45.100 -0.349 0.000 0.663 135 G HN 0.929 nan 8.290 nan 0.000 0.533 136 A N -0.126 122.680 122.820 -0.023 0.000 2.409 136 A HA 0.646 4.959 4.320 -0.012 0.000 0.267 136 A C 0.487 178.088 177.584 0.029 0.000 1.127 136 A CA 0.486 52.551 52.037 0.048 0.000 0.795 136 A CB 0.371 19.468 19.000 0.162 0.000 1.061 136 A HN 0.507 nan 8.150 nan 0.000 0.502 137 K N 1.103 121.498 120.400 -0.008 0.000 2.318 137 K HA 0.648 4.961 4.320 -0.012 0.000 0.249 137 K C 0.697 177.263 176.600 -0.056 0.000 0.942 137 K CA -0.217 56.057 56.287 -0.021 0.000 0.808 137 K CB 1.825 34.315 32.500 -0.018 0.000 1.189 137 K HN 1.364 nan 8.250 nan 0.000 0.428 138 G N 0.792 109.552 108.800 -0.067 0.000 2.143 138 G HA2 -0.219 3.734 3.960 -0.012 0.000 0.248 138 G HA3 -0.219 3.734 3.960 -0.012 0.000 0.248 138 G C 0.716 175.492 174.900 -0.207 0.000 0.991 138 G CA 0.478 45.531 45.100 -0.078 0.000 0.689 138 G HN 1.250 nan 8.290 nan 0.000 0.522 139 G N -0.529 107.977 108.800 -0.491 0.000 2.198 139 G HA2 -0.161 3.792 3.960 -0.012 0.000 0.260 139 G HA3 -0.161 3.792 3.960 -0.012 0.000 0.260 139 G C 0.367 174.833 174.900 -0.723 0.000 1.025 139 G CA 1.443 45.799 45.100 -1.240 0.000 0.769 139 G HN 1.995 nan 8.290 nan 0.000 0.507 140 K N -0.963 119.264 120.400 -0.289 0.000 2.322 140 K HA 0.574 4.887 4.320 -0.012 0.000 0.283 140 K C 1.364 178.044 176.600 0.134 0.000 1.042 140 K CA 0.035 56.304 56.287 -0.029 0.000 0.958 140 K CB 1.453 33.961 32.500 0.014 0.000 0.984 140 K HN 1.360 nan 8.250 nan 0.000 0.473 141 G N 1.326 110.246 108.800 0.201 0.000 2.225 141 G HA2 -0.270 3.683 3.960 -0.012 0.000 0.254 141 G HA3 -0.270 3.683 3.960 -0.012 0.000 0.254 141 G C -0.487 174.620 174.900 0.344 0.000 0.988 141 G CA -0.070 45.195 45.100 0.276 0.000 0.625 141 G HN 0.587 nan 8.290 nan 0.000 0.527 142 Y N 0.989 121.329 120.300 0.067 0.000 2.717 142 Y HA 0.465 5.009 4.550 -0.011 0.000 0.330 142 Y C 0.846 176.765 175.900 0.031 0.000 1.217 142 Y CA -0.320 57.776 58.100 -0.007 0.000 1.506 142 Y CB -0.364 38.097 38.460 0.001 0.000 1.268 142 Y HN 0.462 nan 8.280 nan 0.000 0.561 143 F N 1.034 120.932 119.950 -0.086 0.000 2.645 143 F HA 0.782 5.302 4.527 -0.012 0.000 0.310 143 F C -1.918 173.841 175.800 -0.068 0.000 1.102 143 F CA -1.749 56.133 58.000 -0.196 0.000 0.952 143 F CB 0.896 39.510 39.000 -0.645 0.000 1.326 143 F HN 0.120 nan 8.300 nan 0.000 0.456 144 L N 2.451 123.763 121.223 0.149 0.000 2.343 144 L HA 0.921 5.254 4.340 -0.012 0.000 0.275 144 L C -0.197 176.763 176.870 0.150 0.000 1.056 144 L CA -1.150 53.736 54.840 0.076 0.000 0.804 144 L CB 1.498 43.580 42.059 0.039 0.000 1.203 144 L HN 0.988 nan 8.230 nan 0.000 0.440 145 A N 1.763 124.632 122.820 0.082 0.000 2.488 145 A HA 0.468 4.781 4.320 -0.012 0.000 0.298 145 A C 0.078 177.688 177.584 0.044 0.000 1.044 145 A CA -0.715 51.394 52.037 0.120 0.000 0.693 145 A CB 1.734 20.867 19.000 0.223 0.000 1.272 145 A HN 0.876 nan 8.150 nan 0.000 0.402 146 K N 0.551 120.975 120.400 0.040 0.000 2.202 146 K HA 0.192 4.505 4.320 -0.012 0.000 0.201 146 K C -0.095 176.494 176.600 -0.018 0.000 1.051 146 K CA 1.144 57.434 56.287 0.006 0.000 0.977 146 K CB 0.118 32.625 32.500 0.012 0.000 0.792 146 K HN 0.704 nan 8.250 nan 0.000 0.469 147 D N -1.188 119.208 120.400 -0.007 0.000 2.626 147 D HA 0.207 4.840 4.640 -0.012 0.000 0.278 147 D C -2.457 173.824 176.300 -0.031 0.000 1.211 147 D CA -2.137 51.841 54.000 -0.038 0.000 0.903 147 D CB 1.178 41.974 40.800 -0.007 0.000 1.408 147 D HN -0.313 nan 8.370 nan 0.000 0.454 148 P HA -0.149 nan 4.420 nan 0.000 0.217 148 P C 0.895 178.266 177.300 0.118 0.000 1.151 148 P CA 1.538 64.612 63.100 -0.044 0.000 0.849 148 P CB 0.312 32.029 31.700 0.028 0.000 0.787 149 E N -1.148 119.161 120.200 0.181 0.000 2.190 149 E HA -0.109 4.234 4.350 -0.012 0.000 0.191 149 E C 1.679 178.411 176.600 0.220 0.000 0.978 149 E CA 0.739 57.303 56.400 0.274 0.000 0.839 149 E CB -0.808 29.006 29.700 0.191 0.000 0.787 149 E HN 0.267 nan 8.360 nan 0.000 0.473 150 D N 0.244 120.733 120.400 0.148 0.000 2.178 150 D HA -0.153 4.480 4.640 -0.012 0.000 0.202 150 D C 1.720 178.113 176.300 0.155 0.000 0.974 150 D CA 0.466 54.545 54.000 0.132 0.000 0.841 150 D CB -0.170 40.692 40.800 0.103 0.000 0.953 150 D HN 0.098 nan 8.370 nan 0.000 0.478 151 F N -0.563 119.378 119.950 -0.015 0.000 2.102 151 F HA -0.083 4.437 4.527 -0.012 0.000 0.298 151 F C 1.755 177.542 175.800 -0.021 0.000 1.105 151 F CA 1.493 59.451 58.000 -0.071 0.000 1.239 151 F CB -0.591 38.204 39.000 -0.341 0.000 0.991 151 F HN 0.015 nan 8.300 nan 0.000 0.474 152 W N 0.636 121.976 121.300 0.067 0.000 2.358 152 W HA -0.101 4.553 4.660 -0.011 0.000 0.303 152 W C 2.814 179.268 176.519 -0.109 0.000 1.208 152 W CA 1.199 58.512 57.345 -0.053 0.000 1.274 152 W CB -0.513 29.002 29.460 0.091 0.000 1.138 152 W HN -0.102 nan 8.180 nan 0.000 0.515 153 R N 1.219 121.822 120.500 0.171 0.000 2.091 153 R HA -0.193 4.140 4.340 -0.012 0.000 0.238 153 R C 1.805 178.093 176.300 -0.020 0.000 1.136 153 R CA 1.808 57.950 56.100 0.071 0.000 0.959 153 R CB -0.239 30.104 30.300 0.073 0.000 0.856 153 R HN 0.123 nan 8.270 nan 0.000 0.437 154 K N -0.705 119.656 120.400 -0.065 0.000 2.243 154 K HA 0.080 4.393 4.320 -0.012 0.000 0.201 154 K C 1.914 178.292 176.600 -0.370 0.000 1.051 154 K CA 0.776 56.955 56.287 -0.181 0.000 0.970 154 K CB 0.161 32.579 32.500 -0.137 0.000 0.755 154 K HN 0.189 nan 8.250 nan 0.000 0.465 155 A N 1.401 124.019 122.820 -0.337 0.000 1.930 155 A HA -0.173 4.140 4.320 -0.012 0.000 0.217 155 A C 2.031 179.566 177.584 -0.082 0.000 1.175 155 A CA 1.352 53.231 52.037 -0.262 0.000 0.627 155 A CB -0.202 18.448 19.000 -0.583 0.000 0.815 155 A HN 0.166 nan 8.150 nan 0.000 0.443 156 E N -0.210 119.962 120.200 -0.047 0.000 2.158 156 E HA -0.131 4.212 4.350 -0.012 0.000 0.191 156 E C 1.991 178.545 176.600 -0.076 0.000 0.982 156 E CA 1.002 57.391 56.400 -0.018 0.000 0.823 156 E CB -0.084 29.622 29.700 0.009 0.000 0.766 156 E HN 0.677 nan 8.360 nan 0.000 0.468 157 K N -0.581 119.737 120.400 -0.138 0.000 2.001 157 K HA -0.100 4.213 4.320 -0.012 0.000 0.208 157 K C 2.004 178.401 176.600 -0.337 0.000 1.048 157 K CA 1.201 57.338 56.287 -0.251 0.000 0.932 157 K CB -0.095 32.214 32.500 -0.317 0.000 0.715 157 K HN -0.009 nan 8.250 nan 0.000 0.437 158 F N 0.277 120.043 119.950 -0.307 0.000 2.262 158 F HA 0.067 4.587 4.527 -0.012 0.000 0.292 158 F C 1.760 177.502 175.800 -0.097 0.000 1.081 158 F CA 0.699 58.551 58.000 -0.246 0.000 1.355 158 F CB 0.231 38.956 39.000 -0.458 0.000 1.069 158 F HN -0.062 nan 8.300 nan 0.000 0.506 159 L N -1.480 119.806 121.223 0.106 0.000 2.731 159 L HA 0.377 4.710 4.340 -0.012 0.000 0.240 159 L C 1.618 178.531 176.870 0.072 0.000 1.120 159 L CA 0.519 55.433 54.840 0.123 0.000 0.913 159 L CB 0.013 42.180 42.059 0.181 0.000 1.213 159 L HN 0.276 nan 8.230 nan 0.000 0.515 160 G N 1.239 110.057 108.800 0.031 0.000 2.168 160 G HA2 -0.303 3.650 3.960 -0.012 0.000 0.263 160 G HA3 -0.303 3.650 3.960 -0.012 0.000 0.263 160 G C 0.343 175.272 174.900 0.048 0.000 0.977 160 G CA -0.048 45.065 45.100 0.022 0.000 0.659 160 G HN 0.308 nan 8.290 nan 0.000 0.533 161 I N 1.669 122.287 120.570 0.080 0.000 2.578 161 I HA 0.097 4.260 4.170 -0.012 0.000 0.286 161 I C 1.139 177.343 176.117 0.144 0.000 1.126 161 I CA 0.169 61.550 61.300 0.135 0.000 1.380 161 I CB 0.337 38.461 38.000 0.206 0.000 1.408 161 I HN 0.038 nan 8.210 nan 0.000 0.532 162 K N 6.579 127.031 120.400 0.086 0.000 2.355 162 K HA 0.153 4.466 4.320 -0.012 0.000 0.270 162 K C 0.459 177.042 176.600 -0.029 0.000 1.003 162 K CA -0.482 55.820 56.287 0.024 0.000 0.957 162 K CB 0.607 33.099 32.500 -0.013 0.000 0.939 162 K HN 0.522 nan 8.250 nan 0.000 0.482 163 R N 1.872 122.261 120.500 -0.184 0.000 2.758 163 R HA -0.104 4.229 4.340 -0.012 0.000 0.263 163 R C -0.422 175.436 176.300 -0.736 0.000 1.010 163 R CA 0.554 56.244 56.100 -0.684 0.000 1.114 163 R CB 0.319 30.241 30.300 -0.630 0.000 0.985 163 R HN 0.457 nan 8.270 nan 0.000 0.439 164 K N 2.882 122.510 120.400 -1.287 0.000 3.851 164 K HA -0.214 4.099 4.320 -0.012 0.000 0.284 164 K C -0.280 176.244 176.600 -0.127 0.000 1.048 164 K CA 1.403 57.366 56.287 -0.541 0.000 0.862 164 K CB -1.463 30.856 32.500 -0.302 0.000 1.439 164 K HN 1.035 nan 8.250 nan 0.000 0.446 165 E N -0.640 119.688 120.200 0.213 0.000 3.559 165 E HA -0.273 4.070 4.350 -0.012 0.000 0.224 165 E C -0.238 176.502 176.600 0.233 0.000 1.431 165 E CA 1.532 58.147 56.400 0.359 0.000 2.164 165 E CB -0.613 29.224 29.700 0.230 0.000 2.098 165 E HN 0.600 nan 8.360 nan 0.000 0.506 166 D N -0.898 119.599 120.400 0.161 0.000 2.775 166 D HA -0.182 4.451 4.640 -0.012 0.000 0.235 166 D C -1.190 175.202 176.300 0.154 0.000 1.120 166 D CA 0.992 55.065 54.000 0.121 0.000 0.708 166 D CB -1.318 39.536 40.800 0.090 0.000 1.084 166 D HN 0.373 nan 8.370 nan 0.000 0.434 167 L N 1.143 122.472 121.223 0.177 0.000 2.433 167 L HA 0.124 4.457 4.340 -0.012 0.000 0.284 167 L C 1.365 178.299 176.870 0.106 0.000 1.120 167 L CA -0.413 54.535 54.840 0.179 0.000 0.879 167 L CB 0.433 42.605 42.059 0.189 0.000 1.232 167 L HN 0.064 nan 8.230 nan 0.000 0.454 168 K N 5.192 125.649 120.400 0.094 0.000 2.034 168 K HA -0.011 4.302 4.320 -0.012 0.000 0.225 168 K C 0.060 176.673 176.600 0.022 0.000 1.190 168 K CA -0.054 56.257 56.287 0.039 0.000 1.152 168 K CB -0.770 31.753 32.500 0.039 0.000 1.300 168 K HN 0.759 nan 8.250 nan 0.000 0.268 169 N N 1.039 119.741 118.700 0.004 0.000 2.710 169 N HA -0.240 4.493 4.740 -0.012 0.000 0.249 169 N C 0.382 175.962 175.510 0.117 0.000 1.059 169 N CA 1.072 54.136 53.050 0.024 0.000 0.720 169 N CB -2.050 36.373 38.487 -0.107 0.000 0.983 169 N HN 0.769 nan 8.380 nan 0.000 0.544 170 I N -3.225 117.402 120.570 0.095 0.000 2.882 170 I HA 0.188 4.351 4.170 -0.012 0.000 0.286 170 I C 0.586 176.709 176.117 0.010 0.000 1.139 170 I CA -0.412 60.930 61.300 0.071 0.000 1.379 170 I CB 0.650 38.706 38.000 0.094 0.000 1.410 170 I HN 0.073 nan 8.210 nan 0.000 0.594 171 Q N 4.440 124.205 119.800 -0.059 0.000 2.322 171 Q HA 0.566 4.899 4.340 -0.012 0.000 0.265 171 Q C -1.412 174.487 176.000 -0.169 0.000 0.985 171 Q CA -0.771 54.967 55.803 -0.108 0.000 0.849 171 Q CB 1.703 30.364 28.738 -0.128 0.000 1.274 171 Q HN 0.734 nan 8.270 nan 0.000 0.449 172 I N 3.490 123.970 120.570 -0.150 0.000 2.312 172 I HA 0.302 4.465 4.170 -0.012 0.000 0.290 172 I C -0.327 175.725 176.117 -0.109 0.000 1.008 172 I CA -0.333 60.866 61.300 -0.168 0.000 1.226 172 I CB 1.499 39.357 38.000 -0.237 0.000 1.371 172 I HN 0.502 nan 8.210 nan 0.000 0.468 173 Q N 5.654 125.370 119.800 -0.140 0.000 2.337 173 Q HA 0.222 4.555 4.340 -0.012 0.000 0.270 173 Q C -0.478 175.483 176.000 -0.065 0.000 1.043 173 Q CA -0.793 54.925 55.803 -0.141 0.000 0.794 173 Q CB 2.133 30.737 28.738 -0.223 0.000 1.281 173 Q HN 0.622 nan 8.270 nan 0.000 0.446 174 E N 3.483 123.671 120.200 -0.020 0.000 2.820 174 E HA -0.202 4.141 4.350 -0.012 0.000 0.251 174 E C -1.397 175.216 176.600 0.020 0.000 0.944 174 E CA 0.334 56.768 56.400 0.056 0.000 0.955 174 E CB 0.385 30.093 29.700 0.012 0.000 0.904 174 E HN 0.542 nan 8.360 nan 0.000 0.513 175 Y N 4.885 125.162 120.300 -0.039 0.000 2.480 175 Y HA 0.197 4.740 4.550 -0.012 0.000 0.341 175 Y C -0.660 175.247 175.900 0.010 0.000 1.031 175 Y CA -0.580 57.490 58.100 -0.051 0.000 1.295 175 Y CB 0.625 39.064 38.460 -0.036 0.000 1.162 175 Y HN 0.256 nan 8.280 nan 0.000 0.523 176 V N 8.579 128.417 119.914 -0.126 0.000 2.364 176 V HA 0.070 4.183 4.120 -0.012 0.000 0.272 176 V C -0.266 175.879 176.094 0.085 0.000 1.036 176 V CA -0.851 61.476 62.300 0.046 0.000 0.880 176 V CB 1.058 32.932 31.823 0.085 0.000 0.991 176 V HN 0.597 nan 8.190 nan 0.000 0.460 177 L N 6.470 127.825 121.223 0.220 0.000 2.401 177 L HA 0.730 5.063 4.340 -0.012 0.000 0.283 177 L C 0.488 177.463 176.870 0.175 0.000 1.151 177 L CA 0.760 55.758 54.840 0.264 0.000 0.942 177 L CB -0.415 41.786 42.059 0.237 0.000 1.283 177 L HN 0.738 nan 8.230 nan 0.000 0.442 178 G N 2.803 111.705 108.800 0.170 0.000 2.682 178 G HA2 0.542 4.495 3.960 -0.012 0.000 0.290 178 G HA3 0.542 4.495 3.960 -0.012 0.000 0.290 178 G C -1.321 173.682 174.900 0.172 0.000 1.425 178 G CA -0.232 44.961 45.100 0.155 0.000 0.807 178 G HN 0.524 nan 8.290 nan 0.000 0.482 179 V N -1.061 118.961 119.914 0.179 0.000 2.530 179 V HA 0.571 4.684 4.120 -0.012 0.000 0.282 179 V C -2.411 173.794 176.094 0.185 0.000 1.048 179 V CA -2.113 60.295 62.300 0.180 0.000 0.997 179 V CB 0.966 32.881 31.823 0.153 0.000 0.987 179 V HN 0.439 nan 8.190 nan 0.000 0.477 180 P HA 0.310 nan 4.420 nan 0.000 0.267 180 P C -0.632 176.762 177.300 0.156 0.000 1.209 180 P CA 0.208 63.406 63.100 0.163 0.000 0.763 180 P CB 0.894 32.789 31.700 0.325 0.000 0.816 181 V N 5.175 125.091 119.914 0.003 0.000 2.789 181 V HA 0.393 4.506 4.120 -0.012 0.000 0.311 181 V C -1.020 174.995 176.094 -0.131 0.000 1.073 181 V CA -0.452 61.889 62.300 0.067 0.000 0.921 181 V CB 1.963 33.870 31.823 0.141 0.000 1.009 181 V HN 0.341 nan 8.190 nan 0.000 0.426 182 Y N 4.320 124.666 120.300 0.077 0.000 2.594 182 Y HA 0.449 4.992 4.550 -0.011 0.000 0.338 182 Y C -2.623 173.174 175.900 -0.171 0.000 1.019 182 Y CA -2.763 55.393 58.100 0.093 0.000 1.306 182 Y CB 1.579 40.170 38.460 0.218 0.000 1.094 182 Y HN 0.435 nan 8.280 nan 0.000 0.534 183 P HA 0.185 nan 4.420 nan 0.000 0.280 183 P C -0.923 176.131 177.300 -0.411 0.000 1.244 183 P CA -0.108 62.718 63.100 -0.458 0.000 0.784 183 P CB 0.514 31.905 31.700 -0.515 0.000 0.913 184 H N 1.598 120.444 119.070 -0.373 0.000 2.504 184 H HA 0.430 4.978 4.556 -0.014 0.000 0.322 184 H C -0.416 174.636 175.328 -0.460 0.000 1.055 184 H CA -0.496 55.402 56.048 -0.251 0.000 1.231 184 H CB 0.562 30.284 29.762 -0.067 0.000 1.417 184 H HN 0.395 nan 8.280 nan 0.000 0.472 185 Y N 1.388 121.543 120.300 -0.242 0.000 2.602 185 Y HA 0.406 4.950 4.550 -0.009 0.000 0.330 185 Y C -0.672 175.128 175.900 -0.167 0.000 1.114 185 Y CA -1.216 56.634 58.100 -0.418 0.000 1.182 185 Y CB 1.482 39.231 38.460 -1.185 0.000 1.305 185 Y HN 0.533 nan 8.280 nan 0.000 0.502 186 F N 1.628 121.600 119.950 0.037 0.000 2.585 186 F HA 0.373 4.895 4.527 -0.009 0.000 0.319 186 F C -1.861 174.119 175.800 0.299 0.000 1.165 186 F CA -1.147 56.957 58.000 0.173 0.000 0.949 186 F CB 0.858 39.944 39.000 0.144 0.000 1.218 186 F HN 0.440 nan 8.300 nan 0.000 0.453 187 Y N 5.029 125.256 120.300 -0.122 0.000 2.367 187 Y HA 0.446 4.989 4.550 -0.012 0.000 0.342 187 Y C -0.184 175.638 175.900 -0.129 0.000 0.979 187 Y CA -0.317 57.809 58.100 0.043 0.000 1.161 187 Y CB 1.251 39.832 38.460 0.202 0.000 1.155 187 Y HN 0.524 nan 8.280 nan 0.000 0.503 188 S N 6.264 121.714 115.700 -0.416 0.000 2.416 188 S HA 0.159 4.623 4.470 -0.012 0.000 0.287 188 S C 1.121 175.472 174.600 -0.416 0.000 1.139 188 S CA -0.520 57.606 58.200 -0.123 0.000 1.058 188 S CB 0.399 63.673 63.200 0.125 0.000 0.967 188 S HN 0.966 nan 8.310 nan 0.000 0.495 189 K N 3.843 124.169 120.400 -0.122 0.000 2.155 189 K HA -0.001 4.312 4.320 -0.012 0.000 0.203 189 K C 1.584 178.133 176.600 -0.086 0.000 1.052 189 K CA 0.946 57.178 56.287 -0.092 0.000 0.948 189 K CB -0.025 32.321 32.500 -0.257 0.000 0.728 189 K HN 0.597 nan 8.250 nan 0.000 0.448 190 V N 1.179 121.076 119.914 -0.028 0.000 2.358 190 V HA -0.191 3.922 4.120 -0.012 0.000 0.246 190 V C 1.900 177.990 176.094 -0.006 0.000 1.047 190 V CA 1.721 64.022 62.300 0.002 0.000 1.035 190 V CB -0.328 31.532 31.823 0.062 0.000 0.658 190 V HN 0.293 nan 8.190 nan 0.000 0.452 191 R N -0.789 119.701 120.500 -0.017 0.000 2.334 191 R HA 0.179 4.512 4.340 -0.012 0.000 0.216 191 R C 0.126 176.390 176.300 -0.059 0.000 0.905 191 R CA -0.093 55.995 56.100 -0.020 0.000 1.064 191 R CB 0.126 30.431 30.300 0.008 0.000 1.046 191 R HN 0.506 nan 8.270 nan 0.000 0.508 192 E N 2.255 122.384 120.200 -0.118 0.000 2.183 192 E HA -0.233 4.111 4.350 -0.012 0.000 0.196 192 E C -0.582 175.955 176.600 -0.104 0.000 1.364 192 E CA 0.939 57.283 56.400 -0.093 0.000 0.700 192 E CB -0.917 28.806 29.700 0.038 0.000 1.106 192 E HN 0.474 nan 8.360 nan 0.000 0.347 193 E N 0.812 120.787 120.200 -0.375 0.000 2.335 193 E HA 0.397 4.740 4.350 -0.012 0.000 0.280 193 E C -1.628 174.894 176.600 -0.131 0.000 0.918 193 E CA -0.897 55.431 56.400 -0.120 0.000 0.765 193 E CB 1.424 31.108 29.700 -0.027 0.000 1.218 193 E HN 0.072 nan 8.360 nan 0.000 0.425 194 L N 2.681 124.030 121.223 0.210 0.000 2.289 194 L HA 0.484 4.817 4.340 -0.012 0.000 0.285 194 L C -0.844 176.170 176.870 0.241 0.000 1.049 194 L CA 0.099 55.150 54.840 0.352 0.000 0.804 194 L CB 1.236 43.568 42.059 0.455 0.000 1.195 194 L HN 0.602 nan 8.230 nan 0.000 0.428 195 E N 3.827 124.186 120.200 0.264 0.000 2.256 195 E HA 0.407 4.750 4.350 -0.012 0.000 0.267 195 E C -1.542 175.139 176.600 0.135 0.000 0.892 195 E CA -1.029 55.482 56.400 0.186 0.000 0.775 195 E CB 2.470 32.295 29.700 0.209 0.000 1.207 195 E HN 0.452 nan 8.360 nan 0.000 0.420 196 L N 3.231 124.453 121.223 -0.003 0.000 2.260 196 L HA 0.185 4.518 4.340 -0.012 0.000 0.289 196 L C 0.344 177.114 176.870 -0.166 0.000 1.057 196 L CA 0.093 54.802 54.840 -0.218 0.000 0.811 196 L CB 0.702 42.524 42.059 -0.395 0.000 1.184 196 L HN 0.712 nan 8.230 nan 0.000 0.429 197 M N 2.044 121.550 119.600 -0.158 0.000 2.325 197 M HA 0.212 4.685 4.480 -0.012 0.000 0.265 197 M C 0.537 176.755 176.300 -0.136 0.000 1.094 197 M CA 0.805 56.067 55.300 -0.064 0.000 1.161 197 M CB -1.015 31.596 32.600 0.019 0.000 1.358 197 M HN 0.804 nan 8.290 nan 0.000 0.446 198 S N -1.080 114.469 115.700 -0.252 0.000 2.688 198 S HA 0.654 5.117 4.470 -0.012 0.000 0.266 198 S C -0.976 173.305 174.600 -0.532 0.000 1.061 198 S CA -1.195 56.781 58.200 -0.373 0.000 0.844 198 S CB 1.337 64.165 63.200 -0.621 0.000 1.103 198 S HN 0.162 nan 8.310 nan 0.000 0.471 199 I N 1.401 121.703 120.570 -0.446 0.000 2.722 199 I HA 0.611 4.774 4.170 -0.012 0.000 0.295 199 I C -1.518 174.569 176.117 -0.049 0.000 1.161 199 I CA -0.502 60.508 61.300 -0.482 0.000 1.032 199 I CB 2.232 40.071 38.000 -0.268 0.000 1.244 199 I HN 0.939 nan 8.210 nan 0.000 0.421 200 D N 4.534 124.955 120.400 0.035 0.000 2.592 200 D HA 0.371 5.004 4.640 -0.012 0.000 0.263 200 D C -1.238 175.233 176.300 0.286 0.000 1.132 200 D CA -0.852 53.312 54.000 0.273 0.000 0.996 200 D CB 2.704 43.741 40.800 0.395 0.000 1.442 200 D HN 0.424 nan 8.370 nan 0.000 0.486 201 R N 1.072 121.709 120.500 0.228 0.000 2.360 201 R HA 0.319 4.652 4.340 -0.012 0.000 0.318 201 R C -0.263 176.114 176.300 0.129 0.000 0.950 201 R CA -0.682 55.586 56.100 0.281 0.000 0.837 201 R CB 1.326 31.758 30.300 0.219 0.000 1.165 201 R HN 0.465 nan 8.270 nan 0.000 0.458 202 R N 2.893 123.368 120.500 -0.041 0.000 2.537 202 R HA -0.030 4.303 4.340 -0.012 0.000 0.280 202 R C -1.148 175.250 176.300 0.163 0.000 1.058 202 R CA 0.098 56.131 56.100 -0.111 0.000 1.057 202 R CB 0.435 30.474 30.300 -0.436 0.000 0.973 202 R HN 0.449 nan 8.270 nan 0.000 0.438 203 Y N 3.556 123.852 120.300 -0.007 0.000 2.385 203 Y HA 0.277 4.822 4.550 -0.009 0.000 0.341 203 Y C -0.947 174.968 175.900 0.025 0.000 0.965 203 Y CA -0.911 57.202 58.100 0.022 0.000 1.180 203 Y CB 0.836 39.297 38.460 0.000 0.000 1.139 203 Y HN 0.616 nan 8.280 nan 0.000 0.502 204 E N 2.582 122.775 120.200 -0.012 0.000 2.238 204 E HA 0.499 4.842 4.350 -0.012 0.000 0.267 204 E C -1.186 175.308 176.600 -0.176 0.000 0.887 204 E CA -1.014 55.348 56.400 -0.063 0.000 0.769 204 E CB 2.154 31.907 29.700 0.088 0.000 1.187 204 E HN 0.401 nan 8.360 nan 0.000 0.416 205 S N 1.106 116.703 115.700 -0.172 0.000 2.482 205 S HA 0.198 4.661 4.470 -0.012 0.000 0.303 205 S C 0.081 174.593 174.600 -0.147 0.000 1.091 205 S CA -0.754 57.338 58.200 -0.180 0.000 1.057 205 S CB 0.509 63.601 63.200 -0.179 0.000 1.031 205 S HN 0.629 nan 8.310 nan 0.000 0.485 206 N N 4.060 122.662 118.700 -0.165 0.000 2.280 206 N HA -0.021 4.712 4.740 -0.012 0.000 0.192 206 N C 1.314 176.721 175.510 -0.172 0.000 1.109 206 N CA 0.162 53.117 53.050 -0.157 0.000 0.855 206 N CB -0.171 38.240 38.487 -0.125 0.000 0.974 206 N HN 0.330 nan 8.380 nan 0.000 0.482 207 V N 0.851 120.633 119.914 -0.221 0.000 2.392 207 V HA -0.207 3.906 4.120 -0.012 0.000 0.249 207 V C 0.680 176.736 176.094 -0.063 0.000 1.059 207 V CA 2.106 64.290 62.300 -0.195 0.000 1.051 207 V CB -0.351 31.283 31.823 -0.315 0.000 0.658 207 V HN 0.217 nan 8.190 nan 0.000 0.455 208 D N -0.551 119.824 120.400 -0.042 0.000 2.328 208 D HA 0.224 4.857 4.640 -0.012 0.000 0.226 208 D C 1.509 177.816 176.300 0.011 0.000 1.066 208 D CA 0.934 54.956 54.000 0.038 0.000 0.861 208 D CB 0.673 41.555 40.800 0.136 0.000 0.912 208 D HN 0.586 nan 8.370 nan 0.000 0.521 209 A N 0.333 123.116 122.820 -0.061 0.000 2.167 209 A HA 0.108 4.421 4.320 -0.012 0.000 0.208 209 A C 2.040 179.564 177.584 -0.100 0.000 1.198 209 A CA -0.165 51.828 52.037 -0.074 0.000 0.863 209 A CB -0.215 18.718 19.000 -0.112 0.000 0.904 209 A HN 0.280 nan 8.150 nan 0.000 0.484 210 I N -2.735 117.772 120.570 -0.105 0.000 2.546 210 I HA 0.088 4.251 4.170 -0.012 0.000 0.255 210 I C 1.903 177.968 176.117 -0.087 0.000 1.163 210 I CA 1.331 62.551 61.300 -0.133 0.000 1.457 210 I CB -0.528 37.401 38.000 -0.118 0.000 1.092 210 I HN 0.084 nan 8.210 nan 0.000 0.434 211 G N 1.078 109.856 108.800 -0.037 0.000 2.625 211 G HA2 -0.080 3.873 3.960 -0.012 0.000 0.214 211 G HA3 -0.080 3.873 3.960 -0.012 0.000 0.214 211 G C 1.703 176.597 174.900 -0.011 0.000 1.132 211 G CA 0.017 45.111 45.100 -0.009 0.000 0.782 211 G HN 0.404 nan 8.290 nan 0.000 0.538 212 R N -0.665 119.818 120.500 -0.028 0.000 2.276 212 R HA 0.260 4.593 4.340 -0.012 0.000 0.196 212 R C 0.205 176.483 176.300 -0.036 0.000 0.961 212 R CA -0.004 56.083 56.100 -0.021 0.000 1.024 212 R CB 0.225 30.515 30.300 -0.017 0.000 0.940 212 R HN 0.315 nan 8.270 nan 0.000 0.480 213 I N 2.510 123.035 120.570 -0.074 0.000 2.321 213 I HA 0.235 4.399 4.170 -0.012 0.000 0.291 213 I C -2.216 173.890 176.117 -0.019 0.000 0.998 213 I CA -2.662 58.594 61.300 -0.072 0.000 1.227 213 I CB 1.417 39.282 38.000 -0.225 0.000 1.368 213 I HN -0.295 nan 8.210 nan 0.000 0.466 214 P HA 0.003 nan 4.420 nan 0.000 0.266 214 P C 0.574 177.897 177.300 0.037 0.000 1.195 214 P CA 0.025 63.143 63.100 0.030 0.000 0.768 214 P CB 0.855 32.580 31.700 0.042 0.000 0.838 215 A N 4.873 127.711 122.820 0.030 0.000 1.896 215 A HA -0.313 4.000 4.320 -0.012 0.000 0.220 215 A C 1.887 179.499 177.584 0.047 0.000 1.206 215 A CA 2.644 54.701 52.037 0.033 0.000 0.647 215 A CB -1.287 17.729 19.000 0.027 0.000 0.828 215 A HN 0.728 nan 8.150 nan 0.000 0.455 216 K N -1.312 119.116 120.400 0.047 0.000 2.211 216 K HA -0.159 4.154 4.320 -0.012 0.000 0.204 216 K C 0.666 177.308 176.600 0.070 0.000 1.047 216 K CA 1.721 58.038 56.287 0.049 0.000 0.935 216 K CB -0.264 32.260 32.500 0.040 0.000 0.728 216 K HN 0.382 nan 8.250 nan 0.000 0.452 217 D N 0.846 121.305 120.400 0.098 0.000 2.354 217 D HA -0.023 4.610 4.640 -0.012 0.000 0.209 217 D C 1.711 178.173 176.300 0.270 0.000 1.015 217 D CA 0.427 54.523 54.000 0.160 0.000 0.867 217 D CB 0.266 41.180 40.800 0.190 0.000 0.933 217 D HN 0.391 nan 8.370 nan 0.000 0.520 218 Q N 0.385 120.304 119.800 0.198 0.000 2.119 218 Q HA -0.093 4.240 4.340 -0.012 0.000 0.201 218 Q C 2.197 178.346 176.000 0.249 0.000 0.972 218 Q CA 0.480 56.415 55.803 0.220 0.000 0.847 218 Q CB 0.012 28.795 28.738 0.076 0.000 0.903 218 Q HN 0.183 nan 8.270 nan 0.000 0.433 219 L N 1.974 123.287 121.223 0.150 0.000 1.997 219 L HA -0.231 4.102 4.340 -0.012 0.000 0.216 219 L C 1.942 178.871 176.870 0.098 0.000 1.074 219 L CA 1.923 56.825 54.840 0.103 0.000 0.763 219 L CB -0.356 41.739 42.059 0.061 0.000 0.890 219 L HN 0.210 nan 8.230 nan 0.000 0.434 220 E N -1.242 118.995 120.200 0.061 0.000 2.512 220 E HA -0.159 4.184 4.350 -0.012 0.000 0.195 220 E C 1.747 178.266 176.600 -0.136 0.000 1.083 220 E CA 0.556 56.928 56.400 -0.047 0.000 0.873 220 E CB -0.620 29.014 29.700 -0.109 0.000 0.897 220 E HN 0.564 nan 8.360 nan 0.000 0.514 221 F N 1.531 121.485 119.950 0.006 0.000 2.743 221 F HA 0.032 4.553 4.527 -0.011 0.000 0.297 221 F C 0.553 176.357 175.800 0.007 0.000 1.131 221 F CA 0.298 58.302 58.000 0.005 0.000 1.426 221 F CB 0.086 39.090 39.000 0.006 0.000 1.116 221 F HN -0.076 nan 8.300 nan 0.000 0.583 222 D N 1.224 121.716 120.400 0.154 0.000 2.697 222 D HA -0.254 4.379 4.640 -0.012 0.000 0.235 222 D C 0.007 176.379 176.300 0.119 0.000 1.167 222 D CA 0.416 54.476 54.000 0.100 0.000 0.656 222 D CB -0.952 39.879 40.800 0.052 0.000 1.025 222 D HN 0.158 nan 8.370 nan 0.000 0.419 223 M N 0.874 120.556 119.600 0.136 0.000 2.269 223 M HA 0.031 4.504 4.480 -0.012 0.000 0.350 223 M C 0.368 176.727 176.300 0.099 0.000 1.429 223 M CA 0.498 55.860 55.300 0.103 0.000 1.063 223 M CB 0.486 33.122 32.600 0.060 0.000 1.841 223 M HN 0.101 nan 8.290 nan 0.000 0.455 224 D N 3.896 124.357 120.400 0.101 0.000 2.233 224 D HA 0.328 4.962 4.640 -0.012 0.000 0.240 224 D C -1.073 175.260 176.300 0.054 0.000 1.074 224 D CA -0.492 53.590 54.000 0.136 0.000 0.838 224 D CB 0.924 41.848 40.800 0.207 0.000 1.124 224 D HN 0.550 nan 8.370 nan 0.000 0.475 225 I N 3.929 124.516 120.570 0.028 0.000 2.452 225 I HA 0.228 4.391 4.170 -0.012 0.000 0.287 225 I C -0.351 175.665 176.117 -0.168 0.000 1.079 225 I CA 0.204 61.444 61.300 -0.100 0.000 1.387 225 I CB 0.239 38.182 38.000 -0.096 0.000 1.404 225 I HN 0.466 nan 8.210 nan 0.000 0.522 226 T N 3.455 117.838 114.554 -0.286 0.000 2.908 226 T HA 0.430 4.773 4.350 -0.012 0.000 0.290 226 T C -0.448 173.989 174.700 -0.438 0.000 1.034 226 T CA -0.453 61.511 62.100 -0.227 0.000 1.010 226 T CB 1.307 70.127 68.868 -0.080 0.000 1.068 226 T HN 0.417 nan 8.240 nan 0.000 0.481 227 Y N 0.002 120.271 120.300 -0.052 0.000 2.699 227 Y HA 0.300 4.843 4.550 -0.012 0.000 0.282 227 Y C 0.938 176.793 175.900 -0.075 0.000 1.058 227 Y CA -0.957 57.106 58.100 -0.061 0.000 1.194 227 Y CB -0.002 38.397 38.460 -0.101 0.000 1.193 227 Y HN 0.628 nan 8.280 nan 0.000 0.562 228 T N 1.521 116.083 114.554 0.014 0.000 2.867 228 T HA 0.125 4.468 4.350 -0.012 0.000 0.297 228 T C 0.458 175.154 174.700 -0.007 0.000 0.989 228 T CA -0.079 62.019 62.100 -0.003 0.000 1.159 228 T CB 0.673 69.528 68.868 -0.023 0.000 0.928 228 T HN -0.044 nan 8.240 nan 0.000 0.538 229 V N 5.939 125.859 119.914 0.011 0.000 2.479 229 V HA 0.059 4.172 4.120 -0.012 0.000 0.281 229 V C 0.895 176.982 176.094 -0.013 0.000 1.031 229 V CA 0.009 62.315 62.300 0.010 0.000 1.038 229 V CB 0.364 32.204 31.823 0.028 0.000 0.981 229 V HN 0.796 nan 8.190 nan 0.000 0.478 230 I N 2.942 123.490 120.570 -0.037 0.000 3.565 230 I HA 0.409 4.572 4.170 -0.012 0.000 0.287 230 I C 1.115 177.243 176.117 0.018 0.000 1.193 230 I CA 1.109 62.381 61.300 -0.047 0.000 1.402 230 I CB -0.106 37.796 38.000 -0.163 0.000 1.284 230 I HN 0.736 nan 8.210 nan 0.000 0.454 231 G N 0.590 109.442 108.800 0.087 0.000 2.650 231 G HA2 0.418 4.371 3.960 -0.012 0.000 0.310 231 G HA3 0.418 4.371 3.960 -0.012 0.000 0.310 231 G C -1.452 173.514 174.900 0.109 0.000 1.270 231 G CA -0.459 44.713 45.100 0.120 0.000 0.810 231 G HN 0.048 nan 8.290 nan 0.000 0.493 232 N N -0.604 118.124 118.700 0.046 0.000 2.308 232 N HA 0.500 5.233 4.740 -0.012 0.000 0.283 232 N C -1.591 173.883 175.510 -0.061 0.000 1.105 232 N CA -0.364 52.682 53.050 -0.007 0.000 0.840 232 N CB 2.769 41.227 38.487 -0.047 0.000 1.633 232 N HN 0.374 nan 8.380 nan 0.000 0.476 233 I N 2.215 122.760 120.570 -0.043 0.000 2.418 233 I HA 0.321 4.484 4.170 -0.012 0.000 0.287 233 I C -2.236 173.891 176.117 0.017 0.000 1.008 233 I CA -2.067 59.188 61.300 -0.074 0.000 1.104 233 I CB 2.475 40.406 38.000 -0.114 0.000 1.264 233 I HN 0.164 nan 8.210 nan 0.000 0.438 234 P HA 0.252 nan 4.420 nan 0.000 0.271 234 P C -0.914 176.486 177.300 0.167 0.000 1.216 234 P CA 0.138 63.336 63.100 0.165 0.000 0.771 234 P CB 0.844 32.599 31.700 0.091 0.000 0.864 235 I N 0.453 121.156 120.570 0.222 0.000 2.994 235 I HA 0.709 4.872 4.170 -0.012 0.000 0.306 235 I C -0.600 175.592 176.117 0.124 0.000 1.195 235 I CA -1.526 59.850 61.300 0.127 0.000 1.001 235 I CB 2.442 40.495 38.000 0.088 0.000 1.244 235 I HN 0.153 nan 8.210 nan 0.000 0.437 236 V N 2.054 122.008 119.914 0.066 0.000 2.994 236 V HA 0.649 4.762 4.120 -0.012 0.000 0.318 236 V C -0.341 175.772 176.094 0.032 0.000 1.085 236 V CA -0.850 61.501 62.300 0.086 0.000 0.998 236 V CB 1.707 33.506 31.823 -0.040 0.000 1.063 236 V HN 0.810 nan 8.190 nan 0.000 0.447 237 L N 1.492 122.744 121.223 0.048 0.000 2.387 237 L HA 0.578 4.911 4.340 -0.012 0.000 0.266 237 L C 0.777 177.594 176.870 -0.089 0.000 1.059 237 L CA -0.897 53.879 54.840 -0.106 0.000 0.801 237 L CB 1.279 43.207 42.059 -0.219 0.000 1.223 237 L HN 0.811 nan 8.230 nan 0.000 0.456 238 R N 1.206 121.610 120.500 -0.161 0.000 2.504 238 R HA -0.114 4.219 4.340 -0.012 0.000 0.291 238 R C 1.104 177.345 176.300 -0.099 0.000 0.974 238 R CA 0.346 56.370 56.100 -0.127 0.000 1.077 238 R CB 0.406 30.607 30.300 -0.165 0.000 0.926 238 R HN 0.696 nan 8.270 nan 0.000 0.407 239 E N 2.226 122.395 120.200 -0.050 0.000 2.118 239 E HA -0.220 4.123 4.350 -0.012 0.000 0.195 239 E C 1.255 177.838 176.600 -0.029 0.000 0.992 239 E CA 1.789 58.178 56.400 -0.019 0.000 0.804 239 E CB 0.074 29.769 29.700 -0.008 0.000 0.741 239 E HN 0.809 nan 8.360 nan 0.000 0.458 240 S N -0.191 115.486 115.700 -0.039 0.000 2.547 240 S HA -0.040 4.423 4.470 -0.012 0.000 0.235 240 S C 1.717 176.299 174.600 -0.031 0.000 0.980 240 S CA 0.406 58.590 58.200 -0.027 0.000 0.941 240 S CB -0.160 63.026 63.200 -0.022 0.000 0.763 240 S HN 0.309 nan 8.310 nan 0.000 0.532 241 L N 0.145 121.325 121.223 -0.073 0.000 2.529 241 L HA 0.296 4.629 4.340 -0.012 0.000 0.223 241 L C 2.044 178.887 176.870 -0.046 0.000 1.113 241 L CA 0.102 54.897 54.840 -0.076 0.000 0.861 241 L CB -0.307 41.586 42.059 -0.276 0.000 1.012 241 L HN 0.300 nan 8.230 nan 0.000 0.461 242 L N -0.806 120.383 121.223 -0.056 0.000 2.056 242 L HA -0.202 4.131 4.340 -0.012 0.000 0.207 242 L C 2.579 179.439 176.870 -0.015 0.000 1.078 242 L CA 1.041 55.843 54.840 -0.064 0.000 0.749 242 L CB -0.306 41.721 42.059 -0.053 0.000 0.901 242 L HN 0.323 nan 8.230 nan 0.000 0.433 243 M N 0.495 120.101 119.600 0.010 0.000 2.117 243 M HA -0.237 4.236 4.480 -0.012 0.000 0.262 243 M C 1.966 178.298 176.300 0.054 0.000 1.065 243 M CA 1.923 57.242 55.300 0.031 0.000 1.114 243 M CB -0.441 32.176 32.600 0.028 0.000 1.361 243 M HN 0.388 nan 8.290 nan 0.000 0.408 244 D N -1.291 119.148 120.400 0.066 0.000 2.194 244 D HA -0.095 4.538 4.640 -0.012 0.000 0.204 244 D C 1.778 178.154 176.300 0.127 0.000 0.964 244 D CA 1.076 55.131 54.000 0.092 0.000 0.846 244 D CB -0.435 40.427 40.800 0.104 0.000 0.962 244 D HN 0.317 nan 8.370 nan 0.000 0.490 245 V N 1.334 121.318 119.914 0.117 0.000 2.295 245 V HA -0.207 3.906 4.120 -0.012 0.000 0.246 245 V C 2.745 178.985 176.094 0.245 0.000 1.049 245 V CA 1.244 63.627 62.300 0.139 0.000 1.024 245 V CB -0.362 31.442 31.823 -0.033 0.000 0.648 245 V HN 0.213 nan 8.190 nan 0.000 0.447 246 I N -0.451 120.220 120.570 0.169 0.000 2.252 246 I HA -0.214 3.949 4.170 -0.012 0.000 0.245 246 I C 2.486 178.702 176.117 0.165 0.000 1.102 246 I CA 1.470 62.902 61.300 0.220 0.000 1.385 246 I CB -0.348 37.722 38.000 0.116 0.000 1.064 246 I HN 0.356 nan 8.210 nan 0.000 0.414 247 E N 0.933 121.199 120.200 0.110 0.000 2.110 247 E HA -0.211 4.132 4.350 -0.012 0.000 0.193 247 E C 2.348 178.979 176.600 0.053 0.000 0.988 247 E CA 1.238 57.682 56.400 0.073 0.000 0.804 247 E CB -0.161 29.573 29.700 0.056 0.000 0.745 247 E HN 0.506 nan 8.360 nan 0.000 0.458 248 A N 1.011 123.877 122.820 0.076 0.000 1.908 248 A HA -0.145 4.168 4.320 -0.012 0.000 0.218 248 A C 2.413 179.971 177.584 -0.043 0.000 1.181 248 A CA 1.803 53.863 52.037 0.038 0.000 0.627 248 A CB -1.202 17.873 19.000 0.125 0.000 0.818 248 A HN 0.384 nan 8.150 nan 0.000 0.445 249 G N -0.532 108.221 108.800 -0.079 0.000 2.418 249 G HA2 -0.206 3.747 3.960 -0.012 0.000 0.217 249 G HA3 -0.206 3.747 3.960 -0.012 0.000 0.217 249 G C 1.411 176.278 174.900 -0.055 0.000 1.158 249 G CA 0.965 45.896 45.100 -0.282 0.000 0.771 249 G HN 0.520 nan 8.290 nan 0.000 0.545 250 E N 0.661 120.869 120.200 0.012 0.000 2.077 250 E HA -0.094 4.249 4.350 -0.012 0.000 0.193 250 E C 2.717 179.288 176.600 -0.048 0.000 0.989 250 E CA 0.652 57.061 56.400 0.014 0.000 0.800 250 E CB -0.251 29.478 29.700 0.049 0.000 0.746 250 E HN 0.417 nan 8.360 nan 0.000 0.452 251 R N 0.455 120.926 120.500 -0.048 0.000 2.092 251 R HA -0.051 4.282 4.340 -0.012 0.000 0.231 251 R C 2.515 178.766 176.300 -0.081 0.000 1.119 251 R CA 0.775 56.840 56.100 -0.058 0.000 0.970 251 R CB -0.342 29.931 30.300 -0.045 0.000 0.864 251 R HN 0.015 nan 8.270 nan 0.000 0.440 252 V N 0.651 120.485 119.914 -0.134 0.000 2.343 252 V HA -0.217 3.896 4.120 -0.012 0.000 0.247 252 V C 2.353 178.374 176.094 -0.123 0.000 1.051 252 V CA 1.587 63.775 62.300 -0.186 0.000 1.036 252 V CB -0.231 31.346 31.823 -0.410 0.000 0.654 252 V HN 0.109 nan 8.190 nan 0.000 0.451 253 V N -0.173 119.590 119.914 -0.250 0.000 2.307 253 V HA -0.291 3.822 4.120 -0.012 0.000 0.245 253 V C 2.395 178.341 176.094 -0.246 0.000 1.045 253 V CA 2.417 64.522 62.300 -0.326 0.000 1.024 253 V CB -0.663 30.882 31.823 -0.464 0.000 0.651 253 V HN 0.553 nan 8.190 nan 0.000 0.449 254 K N 0.314 120.604 120.400 -0.182 0.000 2.032 254 K HA -0.223 4.090 4.320 -0.012 0.000 0.209 254 K C 2.170 178.688 176.600 -0.137 0.000 1.048 254 K CA 1.762 57.965 56.287 -0.140 0.000 0.927 254 K CB -0.397 32.049 32.500 -0.090 0.000 0.712 254 K HN 0.424 nan 8.250 nan 0.000 0.441 255 A N 0.828 123.588 122.820 -0.100 0.000 1.933 255 A HA -0.108 4.205 4.320 -0.012 0.000 0.218 255 A C 2.302 179.696 177.584 -0.317 0.000 1.175 255 A CA 1.890 53.853 52.037 -0.123 0.000 0.628 255 A CB -0.788 18.229 19.000 0.028 0.000 0.814 255 A HN 0.504 nan 8.150 nan 0.000 0.444 256 A N -0.325 122.303 122.820 -0.320 0.000 1.969 256 A HA -0.134 4.179 4.320 -0.012 0.000 0.218 256 A C 1.867 179.185 177.584 -0.444 0.000 1.169 256 A CA 1.608 53.283 52.037 -0.603 0.000 0.635 256 A CB -0.459 18.280 19.000 -0.436 0.000 0.810 256 A HN 0.626 nan 8.150 nan 0.000 0.445 257 E N -0.021 120.010 120.200 -0.282 0.000 2.153 257 E HA -0.194 4.149 4.350 -0.012 0.000 0.194 257 E C 1.868 178.355 176.600 -0.189 0.000 0.988 257 E CA 1.340 57.624 56.400 -0.194 0.000 0.811 257 E CB -0.077 29.537 29.700 -0.144 0.000 0.746 257 E HN 0.923 nan 8.360 nan 0.000 0.466 258 E N -0.047 120.023 120.200 -0.217 0.000 2.447 258 E HA -0.026 4.317 4.350 -0.012 0.000 0.195 258 E C 1.689 178.150 176.600 -0.233 0.000 1.028 258 E CA 0.319 56.609 56.400 -0.183 0.000 0.876 258 E CB 0.236 29.853 29.700 -0.139 0.000 0.885 258 E HN 0.268 nan 8.360 nan 0.000 0.500 259 L N 0.159 121.145 121.223 -0.394 0.000 2.577 259 L HA 0.271 4.604 4.340 -0.012 0.000 0.225 259 L C 2.130 178.714 176.870 -0.476 0.000 1.053 259 L CA 0.385 54.919 54.840 -0.509 0.000 0.866 259 L CB 0.256 41.725 42.059 -0.984 0.000 1.132 259 L HN 0.162 nan 8.230 nan 0.000 0.486 260 M N -2.642 116.639 119.600 -0.532 0.000 2.621 260 M HA 0.498 4.971 4.480 -0.012 0.000 0.421 260 M C 0.715 176.867 176.300 -0.246 0.000 1.180 260 M CA 0.444 55.500 55.300 -0.406 0.000 0.875 260 M CB 1.220 33.379 32.600 -0.734 0.000 1.572 260 M HN 0.041 nan 8.290 nan 0.000 0.541 261 G N 0.659 109.349 108.800 -0.184 0.000 2.143 261 G HA2 0.104 4.057 3.960 -0.012 0.000 0.249 261 G HA3 0.104 4.057 3.960 -0.012 0.000 0.249 261 G C 0.491 175.398 174.900 0.012 0.000 0.981 261 G CA 0.128 45.189 45.100 -0.064 0.000 0.665 261 G HN 1.707 nan 8.290 nan 0.000 0.528 262 G N -1.936 106.801 108.800 -0.105 0.000 2.515 262 G HA2 0.408 4.361 3.960 -0.012 0.000 0.686 262 G HA3 0.408 4.361 3.960 -0.012 0.000 0.686 262 G C -1.014 173.802 174.900 -0.140 0.000 1.274 262 G CA -0.117 44.967 45.100 -0.027 0.000 0.874 262 G HN 1.778 nan 8.290 nan 0.000 0.631 263 L N 0.699 121.848 121.223 -0.124 0.000 2.404 263 L HA 0.953 5.286 4.340 -0.012 0.000 0.272 263 L C -0.552 176.320 176.870 0.002 0.000 0.980 263 L CA -0.793 53.911 54.840 -0.226 0.000 0.836 263 L CB 1.160 43.042 42.059 -0.295 0.000 1.238 263 L HN 1.212 nan 8.230 nan 0.000 0.408 264 W N 4.330 125.583 121.300 -0.079 0.000 2.975 264 W HA 0.948 5.600 4.660 -0.013 0.000 0.342 264 W C 0.190 176.609 176.519 -0.166 0.000 1.168 264 W CA -0.409 56.934 57.345 -0.005 0.000 1.141 264 W CB 0.511 29.980 29.460 0.014 0.000 1.445 264 W HN 1.022 nan 8.180 nan 0.000 0.560 265 G N 0.796 109.508 108.800 -0.147 0.000 2.568 265 G HA2 -0.084 3.869 3.960 -0.012 0.000 0.222 265 G HA3 -0.084 3.869 3.960 -0.012 0.000 0.222 265 G C -2.792 171.999 174.900 -0.182 0.000 1.321 265 G CA -0.633 44.271 45.100 -0.326 0.000 0.893 265 G HN 0.665 nan 8.290 nan 0.000 0.569 266 P HA 0.568 nan 4.420 nan 0.000 0.275 266 P C -0.576 176.948 177.300 0.372 0.000 1.227 266 P CA 0.336 63.635 63.100 0.332 0.000 0.781 266 P CB 0.488 32.398 31.700 0.351 0.000 0.906 267 F N 0.628 120.713 119.950 0.224 0.000 2.745 267 F HA 0.711 5.233 4.527 -0.009 0.000 0.316 267 F C -1.761 174.246 175.800 0.345 0.000 1.155 267 F CA -1.136 56.985 58.000 0.201 0.000 0.937 267 F CB 0.785 39.835 39.000 0.083 0.000 1.361 267 F HN 0.524 nan 8.300 nan 0.000 0.472 268 C N 2.221 121.809 119.300 0.480 0.000 2.880 268 C HA 0.774 5.227 4.460 -0.012 0.000 0.320 268 C C -1.382 173.865 174.990 0.429 0.000 1.176 268 C CA -0.808 58.486 59.018 0.459 0.000 1.390 268 C CB 1.165 29.158 27.740 0.422 0.000 1.846 268 C HN 0.906 nan 8.230 nan 0.000 0.478 269 L N 5.130 126.627 121.223 0.457 0.000 2.262 269 L HA 0.475 4.808 4.340 -0.012 0.000 0.288 269 L C 0.039 177.037 176.870 0.213 0.000 1.035 269 L CA -0.009 54.991 54.840 0.266 0.000 0.820 269 L CB 1.024 43.263 42.059 0.299 0.000 1.204 269 L HN 0.673 nan 8.230 nan 0.000 0.424 270 E N 2.951 123.191 120.200 0.066 0.000 2.130 270 E HA 0.584 4.927 4.350 -0.012 0.000 0.284 270 E C 0.158 176.521 176.600 -0.395 0.000 1.018 270 E CA -0.302 56.056 56.400 -0.069 0.000 0.817 270 E CB 1.873 31.691 29.700 0.197 0.000 1.078 270 E HN 0.789 nan 8.360 nan 0.000 0.396 271 G N 1.244 109.698 108.800 -0.577 0.000 2.650 271 G HA2 0.541 4.494 3.960 -0.012 0.000 0.310 271 G HA3 0.541 4.494 3.960 -0.012 0.000 0.310 271 G C -1.048 173.506 174.900 -0.575 0.000 1.270 271 G CA -0.321 44.176 45.100 -1.004 0.000 0.810 271 G HN 0.435 nan 8.290 nan 0.000 0.493 272 V N -2.934 116.663 119.914 -0.528 0.000 3.078 272 V HA 0.863 4.976 4.120 -0.012 0.000 0.311 272 V C -1.366 174.702 176.094 -0.043 0.000 1.138 272 V CA -1.241 60.985 62.300 -0.124 0.000 1.007 272 V CB 1.890 33.691 31.823 -0.038 0.000 1.045 272 V HN 0.602 nan 8.190 nan 0.000 0.432 273 F N 1.899 121.896 119.950 0.079 0.000 2.427 273 F HA 0.684 5.204 4.527 -0.011 0.000 0.346 273 F C 1.068 176.899 175.800 0.052 0.000 1.120 273 F CA -0.057 57.987 58.000 0.073 0.000 1.033 273 F CB 2.188 41.197 39.000 0.015 0.000 1.126 273 F HN 0.896 nan 8.300 nan 0.000 0.462 274 T N 0.830 115.501 114.554 0.196 0.000 2.881 274 T HA 0.304 4.647 4.350 -0.012 0.000 0.278 274 T C -1.938 172.853 174.700 0.152 0.000 0.982 274 T CA -1.904 60.281 62.100 0.141 0.000 0.989 274 T CB 1.376 70.292 68.868 0.080 0.000 1.058 274 T HN 0.261 nan 8.240 nan 0.000 0.529 275 P HA -0.065 nan 4.420 nan 0.000 0.220 275 P C 0.704 178.052 177.300 0.080 0.000 1.144 275 P CA 1.052 64.204 63.100 0.087 0.000 0.800 275 P CB -0.144 31.598 31.700 0.070 0.000 0.772 276 D N -1.074 119.376 120.400 0.084 0.000 2.358 276 D HA 0.021 4.654 4.640 -0.012 0.000 0.224 276 D C 0.644 177.004 176.300 0.101 0.000 1.123 276 D CA -0.361 53.683 54.000 0.074 0.000 0.833 276 D CB -0.928 39.905 40.800 0.055 0.000 0.946 276 D HN 0.080 nan 8.370 nan 0.000 0.505 277 L N -1.018 120.299 121.223 0.157 0.000 4.291 277 L HA -0.217 4.116 4.340 -0.012 0.000 0.413 277 L C -0.356 176.705 176.870 0.318 0.000 1.162 277 L CA 0.578 55.571 54.840 0.254 0.000 0.961 277 L CB -1.934 40.212 42.059 0.145 0.000 2.095 277 L HN 0.166 nan 8.230 nan 0.000 0.838 278 E N 0.217 120.526 120.200 0.182 0.000 2.283 278 E HA 0.337 4.680 4.350 -0.012 0.000 0.278 278 E C -0.375 176.106 176.600 -0.197 0.000 1.027 278 E CA -0.710 55.710 56.400 0.034 0.000 0.843 278 E CB 1.139 30.833 29.700 -0.011 0.000 1.062 278 E HN 0.110 nan 8.360 nan 0.000 0.401 279 F N 4.244 123.836 119.950 -0.597 0.000 2.350 279 F HA 0.241 4.761 4.527 -0.011 0.000 0.365 279 F C -0.907 174.559 175.800 -0.557 0.000 1.122 279 F CA -1.112 56.301 58.000 -0.978 0.000 1.139 279 F CB 0.463 38.851 39.000 -1.020 0.000 1.220 279 F HN 0.076 nan 8.300 nan 0.000 0.499 280 V N 7.172 126.668 119.914 -0.696 0.000 2.350 280 V HA 0.342 4.455 4.120 -0.012 0.000 0.276 280 V C -0.213 175.238 176.094 -1.071 0.000 1.028 280 V CA -0.844 61.050 62.300 -0.677 0.000 0.860 280 V CB 1.128 32.721 31.823 -0.384 0.000 0.990 280 V HN 0.445 nan 8.190 nan 0.000 0.453 281 V N 5.650 124.978 119.914 -0.977 0.000 2.407 281 V HA 0.342 4.455 4.120 -0.012 0.000 0.278 281 V C 0.593 176.344 176.094 -0.572 0.000 1.037 281 V CA 0.005 61.725 62.300 -0.966 0.000 0.900 281 V CB 1.138 32.489 31.823 -0.785 0.000 0.983 281 V HN 0.791 nan 8.190 nan 0.000 0.459 282 F N 1.824 121.586 119.950 -0.313 0.000 2.219 282 F HA 0.153 4.673 4.527 -0.012 0.000 0.294 282 F C 1.167 176.866 175.800 -0.168 0.000 1.086 282 F CA 0.176 58.045 58.000 -0.218 0.000 1.330 282 F CB 0.493 39.386 39.000 -0.177 0.000 1.047 282 F HN 0.620 nan 8.300 nan 0.000 0.495 283 E N 0.332 120.530 120.200 -0.004 0.000 2.390 283 E HA 0.373 4.716 4.350 -0.012 0.000 0.280 283 E C -1.495 175.044 176.600 -0.101 0.000 0.992 283 E CA -1.108 55.270 56.400 -0.036 0.000 0.790 283 E CB 2.031 31.759 29.700 0.046 0.000 1.248 283 E HN 0.040 nan 8.360 nan 0.000 0.447 284 I N 1.518 121.972 120.570 -0.195 0.000 2.312 284 I HA 0.290 4.453 4.170 -0.012 0.000 0.291 284 I C -0.751 175.306 176.117 -0.101 0.000 1.031 284 I CA 0.176 61.319 61.300 -0.262 0.000 1.293 284 I CB 1.433 38.980 38.000 -0.756 0.000 1.403 284 I HN 0.492 nan 8.210 nan 0.000 0.484 285 S N 6.428 122.159 115.700 0.053 0.000 2.415 285 S HA 0.616 5.079 4.470 -0.012 0.000 0.313 285 S C 0.516 175.216 174.600 0.168 0.000 1.067 285 S CA -0.456 57.817 58.200 0.122 0.000 1.099 285 S CB 0.048 63.355 63.200 0.178 0.000 0.991 285 S HN 0.845 nan 8.310 nan 0.000 0.491 286 A N 6.308 129.206 122.820 0.130 0.000 3.074 286 A HA 0.479 4.792 4.320 -0.012 0.000 0.251 286 A C 0.558 178.237 177.584 0.159 0.000 1.695 286 A CA -0.553 51.575 52.037 0.152 0.000 1.343 286 A CB -0.606 18.485 19.000 0.151 0.000 1.078 286 A HN 0.900 nan 8.150 nan 0.000 0.644 287 R N -0.776 119.842 120.500 0.196 0.000 2.741 287 R HA 0.530 4.863 4.340 -0.012 0.000 0.274 287 R C -0.901 175.509 176.300 0.184 0.000 1.029 287 R CA -0.988 55.206 56.100 0.156 0.000 0.880 287 R CB 0.676 31.036 30.300 0.100 0.000 1.264 287 R HN 0.162 nan 8.270 nan 0.000 0.465 288 I N 2.694 123.361 120.570 0.161 0.000 2.598 288 I HA 0.145 4.308 4.170 -0.012 0.000 0.284 288 I C -0.032 176.210 176.117 0.208 0.000 1.140 288 I CA -0.499 60.901 61.300 0.168 0.000 1.420 288 I CB 0.880 38.974 38.000 0.155 0.000 1.387 288 I HN 0.501 nan 8.210 nan 0.000 0.553 289 V N 5.074 125.078 119.914 0.149 0.000 2.834 289 V HA 0.614 4.727 4.120 -0.012 0.000 0.313 289 V C 1.099 177.217 176.094 0.040 0.000 1.060 289 V CA -0.001 62.413 62.300 0.190 0.000 0.989 289 V CB 1.175 33.070 31.823 0.120 0.000 1.041 289 V HN 0.888 nan 8.190 nan 0.000 0.459 290 A N 2.332 125.114 122.820 -0.064 0.000 1.986 290 A HA -0.015 4.298 4.320 -0.012 0.000 0.220 290 A C 2.140 179.613 177.584 -0.185 0.000 1.171 290 A CA 2.242 54.100 52.037 -0.298 0.000 0.640 290 A CB -1.414 17.383 19.000 -0.338 0.000 0.811 290 A HN 1.637 nan 8.150 nan 0.000 0.451 291 G N -0.259 108.445 108.800 -0.161 0.000 2.475 291 G HA2 -0.276 3.677 3.960 -0.012 0.000 0.220 291 G HA3 -0.276 3.677 3.960 -0.012 0.000 0.220 291 G C 1.650 176.525 174.900 -0.043 0.000 1.125 291 G CA 1.975 47.030 45.100 -0.075 0.000 0.755 291 G HN 0.772 nan 8.290 nan 0.000 0.565 292 T N -0.973 113.443 114.554 -0.231 0.000 3.007 292 T HA -0.079 4.265 4.350 -0.012 0.000 0.270 292 T C 2.035 176.766 174.700 0.051 0.000 1.107 292 T CA 1.162 63.274 62.100 0.019 0.000 1.118 292 T CB -0.269 68.567 68.868 -0.053 0.000 0.889 292 T HN 0.168 nan 8.240 nan 0.000 0.506 293 N N 1.607 120.262 118.700 -0.077 0.000 2.289 293 N HA 0.049 4.782 4.740 -0.012 0.000 0.184 293 N C 1.700 177.095 175.510 -0.192 0.000 1.016 293 N CA 0.943 53.919 53.050 -0.123 0.000 0.872 293 N CB -0.415 37.978 38.487 -0.156 0.000 0.973 293 N HN 0.542 nan 8.380 nan 0.000 0.433 294 I N -0.473 119.894 120.570 -0.338 0.000 2.286 294 I HA -0.213 3.950 4.170 -0.012 0.000 0.248 294 I C 0.408 176.179 176.117 -0.576 0.000 1.115 294 I CA 1.057 61.982 61.300 -0.625 0.000 1.392 294 I CB -0.288 37.010 38.000 -1.169 0.000 1.065 294 I HN -0.052 nan 8.210 nan 0.000 0.418 295 F N -0.179 119.780 119.950 0.014 0.000 2.916 295 F HA 0.215 4.734 4.527 -0.012 0.000 0.294 295 F C 1.572 177.374 175.800 0.004 0.000 1.189 295 F CA -0.236 57.785 58.000 0.034 0.000 1.369 295 F CB -0.828 38.211 39.000 0.065 0.000 0.961 295 F HN -0.240 nan 8.300 nan 0.000 0.508 296 V N 0.241 120.194 119.914 0.065 0.000 2.317 296 V HA -0.342 3.771 4.120 -0.012 0.000 0.251 296 V C 1.830 177.962 176.094 0.063 0.000 1.065 296 V CA 2.055 64.372 62.300 0.028 0.000 1.049 296 V CB -0.482 31.327 31.823 -0.024 0.000 0.651 296 V HN 0.457 nan 8.190 nan 0.000 0.450 297 N N 0.022 118.796 118.700 0.123 0.000 2.455 297 N HA 0.364 5.097 4.740 -0.012 0.000 0.258 297 N C 0.347 176.066 175.510 0.348 0.000 1.158 297 N CA 0.803 53.977 53.050 0.207 0.000 0.893 297 N CB -0.034 38.580 38.487 0.210 0.000 1.173 297 N HN 0.598 nan 8.380 nan 0.000 0.503 298 G N -0.495 108.412 108.800 0.179 0.000 2.828 298 G HA2 -0.152 3.801 3.960 -0.012 0.000 0.463 298 G HA3 -0.152 3.801 3.960 -0.012 0.000 0.463 298 G C -0.470 174.638 174.900 0.346 0.000 1.394 298 G CA -0.212 44.926 45.100 0.064 0.000 0.862 298 G HN 0.783 nan 8.290 nan 0.000 0.540 299 S N -0.950 114.863 115.700 0.189 0.000 2.704 299 S HA 0.841 5.304 4.470 -0.012 0.000 0.296 299 S C -1.896 172.803 174.600 0.166 0.000 1.138 299 S CA -0.501 57.761 58.200 0.104 0.000 0.875 299 S CB 2.498 65.376 63.200 -0.538 0.000 1.151 299 S HN 0.470 nan 8.310 nan 0.000 0.500 300 P HA 0.031 nan 4.420 nan 0.000 0.225 300 P C 0.243 177.348 177.300 -0.325 0.000 1.148 300 P CA 1.079 64.074 63.100 -0.175 0.000 0.779 300 P CB -0.197 31.277 31.700 -0.377 0.000 0.780 301 Y N -0.825 119.451 120.300 -0.040 0.000 2.343 301 Y HA -0.065 4.480 4.550 -0.009 0.000 0.294 301 Y C 2.656 178.553 175.900 -0.006 0.000 1.122 301 Y CA 1.561 59.630 58.100 -0.052 0.000 1.173 301 Y CB -1.618 36.765 38.460 -0.129 0.000 1.077 301 Y HN -0.007 nan 8.280 nan 0.000 0.542 302 T N -3.111 111.520 114.554 0.127 0.000 2.821 302 T HA -0.244 4.099 4.350 -0.012 0.000 0.267 302 T C 1.494 176.258 174.700 0.105 0.000 1.046 302 T CA 1.185 63.367 62.100 0.137 0.000 1.139 302 T CB -0.839 68.023 68.868 -0.010 0.000 0.871 302 T HN 0.438 nan 8.240 nan 0.000 0.454 303 W N 1.034 122.387 121.300 0.088 0.000 2.721 303 W HA 0.361 5.020 4.660 -0.003 0.000 0.245 303 W C 1.784 178.309 176.519 0.011 0.000 1.276 303 W CA -0.363 57.014 57.345 0.053 0.000 1.342 303 W CB -0.266 29.202 29.460 0.012 0.000 1.135 303 W HN 0.247 nan 8.180 nan 0.000 0.654 304 L N 0.278 121.604 121.223 0.171 0.000 2.341 304 L HA 0.002 4.335 4.340 -0.012 0.000 0.214 304 L C 2.353 179.230 176.870 0.011 0.000 1.115 304 L CA 1.056 55.943 54.840 0.077 0.000 0.820 304 L CB -0.277 41.808 42.059 0.044 0.000 0.944 304 L HN 0.054 nan 8.230 nan 0.000 0.452 305 R N -2.633 117.831 120.500 -0.061 0.000 2.531 305 R HA 0.169 4.502 4.340 -0.012 0.000 0.316 305 R C -0.513 175.512 176.300 -0.459 0.000 0.955 305 R CA -0.307 55.632 56.100 -0.267 0.000 1.120 305 R CB 0.295 30.370 30.300 -0.376 0.000 1.361 305 R HN 0.012 nan 8.270 nan 0.000 0.534 306 Y N 1.305 121.569 120.300 -0.060 0.000 2.524 306 Y HA 0.227 4.770 4.550 -0.013 0.000 0.344 306 Y C 0.315 176.176 175.900 -0.065 0.000 1.012 306 Y CA -1.409 56.617 58.100 -0.122 0.000 1.068 306 Y CB 1.650 39.950 38.460 -0.268 0.000 1.249 306 Y HN 0.011 nan 8.280 nan 0.000 0.468 307 D N -0.204 120.280 120.400 0.139 0.000 2.339 307 D HA 0.048 4.681 4.640 -0.012 0.000 0.217 307 D C 0.049 176.449 176.300 0.167 0.000 1.050 307 D CA 0.115 54.222 54.000 0.180 0.000 0.856 307 D CB 0.282 41.160 40.800 0.130 0.000 0.922 307 D HN 0.618 nan 8.370 nan 0.000 0.518 308 R N -0.767 119.643 120.500 -0.149 0.000 2.799 308 R HA 0.537 4.870 4.340 -0.012 0.000 0.270 308 R C -3.210 172.566 176.300 -0.873 0.000 1.010 308 R CA -1.813 54.123 56.100 -0.272 0.000 0.916 308 R CB 0.462 30.691 30.300 -0.119 0.000 1.228 308 R HN -0.272 nan 8.270 nan 0.000 0.469 309 P HA 0.079 nan 4.420 nan 0.000 0.271 309 P C -0.591 176.435 177.300 -0.456 0.000 1.233 309 P CA -0.230 62.552 63.100 -0.531 0.000 0.764 309 P CB 0.961 32.667 31.700 0.009 0.000 0.825 310 V N 3.631 123.224 119.914 -0.535 0.000 2.380 310 V HA 0.190 4.303 4.120 -0.012 0.000 0.286 310 V C 0.832 176.758 176.094 -0.280 0.000 1.015 310 V CA -0.462 61.552 62.300 -0.476 0.000 0.834 310 V CB 1.195 32.513 31.823 -0.843 0.000 1.009 310 V HN 0.675 nan 8.190 nan 0.000 0.428 311 S N 2.976 118.573 115.700 -0.172 0.000 2.655 311 S HA 0.262 4.725 4.470 -0.012 0.000 0.265 311 S C 1.231 175.764 174.600 -0.111 0.000 1.240 311 S CA 0.155 58.316 58.200 -0.067 0.000 0.986 311 S CB 1.308 64.498 63.200 -0.018 0.000 0.985 311 S HN 0.565 nan 8.310 nan 0.000 0.562 312 T N 1.054 115.586 114.554 -0.036 0.000 2.821 312 T HA 0.040 4.383 4.350 -0.012 0.000 0.267 312 T C 2.049 176.714 174.700 -0.058 0.000 1.046 312 T CA 1.572 63.655 62.100 -0.029 0.000 1.139 312 T CB -1.177 67.734 68.868 0.071 0.000 0.871 312 T HN 0.835 nan 8.240 nan 0.000 0.454 313 G N 1.327 110.099 108.800 -0.046 0.000 2.476 313 G HA2 -0.291 3.662 3.960 -0.012 0.000 0.218 313 G HA3 -0.291 3.662 3.960 -0.012 0.000 0.218 313 G C 1.580 176.405 174.900 -0.125 0.000 1.164 313 G CA 0.961 46.019 45.100 -0.070 0.000 0.768 313 G HN 0.417 nan 8.290 nan 0.000 0.560 314 R N -0.097 120.319 120.500 -0.140 0.000 2.075 314 R HA -0.019 4.314 4.340 -0.012 0.000 0.232 314 R C 2.629 178.784 176.300 -0.243 0.000 1.126 314 R CA 1.276 57.274 56.100 -0.169 0.000 0.963 314 R CB -0.195 29.996 30.300 -0.180 0.000 0.858 314 R HN 0.235 nan 8.270 nan 0.000 0.435 315 R N 0.870 121.168 120.500 -0.337 0.000 2.105 315 R HA -0.058 4.276 4.340 -0.012 0.000 0.239 315 R C 1.965 177.943 176.300 -0.536 0.000 1.135 315 R CA 1.570 57.346 56.100 -0.539 0.000 0.967 315 R CB -0.539 29.312 30.300 -0.749 0.000 0.861 315 R HN 0.329 nan 8.270 nan 0.000 0.442 316 I N -0.099 120.283 120.570 -0.314 0.000 2.179 316 I HA -0.269 3.894 4.170 -0.012 0.000 0.242 316 I C 2.278 178.190 176.117 -0.341 0.000 1.088 316 I CA 1.488 62.659 61.300 -0.214 0.000 1.357 316 I CB -0.423 37.454 38.000 -0.205 0.000 1.051 316 I HN 0.284 nan 8.210 nan 0.000 0.409 317 A N 0.378 123.031 122.820 -0.279 0.000 1.933 317 A HA -0.220 4.093 4.320 -0.012 0.000 0.218 317 A C 2.337 179.925 177.584 0.006 0.000 1.175 317 A CA 1.581 53.491 52.037 -0.212 0.000 0.628 317 A CB -0.585 18.359 19.000 -0.094 0.000 0.814 317 A HN 0.327 nan 8.150 nan 0.000 0.444 318 M N -1.178 118.386 119.600 -0.059 0.000 2.080 318 M HA -0.209 4.264 4.480 -0.012 0.000 0.260 318 M C 2.194 178.511 176.300 0.028 0.000 1.068 318 M CA 2.156 57.439 55.300 -0.029 0.000 1.109 318 M CB -0.322 32.198 32.600 -0.133 0.000 1.342 318 M HN 0.555 nan 8.290 nan 0.000 0.405 319 E N 0.938 121.153 120.200 0.026 0.000 2.051 319 E HA -0.167 4.176 4.350 -0.012 0.000 0.192 319 E C 1.608 178.308 176.600 0.167 0.000 0.991 319 E CA 1.575 58.084 56.400 0.181 0.000 0.799 319 E CB -0.285 29.704 29.700 0.482 0.000 0.748 319 E HN 0.508 nan 8.360 nan 0.000 0.449 320 I N 0.190 120.793 120.570 0.055 0.000 2.179 320 I HA -0.253 3.910 4.170 -0.012 0.000 0.242 320 I C 2.779 179.043 176.117 0.245 0.000 1.088 320 I CA 1.396 62.750 61.300 0.090 0.000 1.357 320 I CB -0.374 37.525 38.000 -0.170 0.000 1.051 320 I HN 0.122 nan 8.210 nan 0.000 0.409 321 R N 1.265 121.973 120.500 0.347 0.000 2.083 321 R HA -0.216 4.117 4.340 -0.012 0.000 0.237 321 R C 2.111 178.483 176.300 0.119 0.000 1.137 321 R CA 1.871 58.119 56.100 0.248 0.000 0.951 321 R CB -0.171 30.219 30.300 0.149 0.000 0.851 321 R HN 0.406 nan 8.270 nan 0.000 0.434 322 E N -0.248 120.015 120.200 0.106 0.000 2.106 322 E HA -0.153 4.190 4.350 -0.012 0.000 0.192 322 E C 1.969 178.615 176.600 0.078 0.000 0.984 322 E CA 0.945 57.390 56.400 0.075 0.000 0.806 322 E CB -0.066 29.677 29.700 0.072 0.000 0.750 322 E HN 0.496 nan 8.360 nan 0.000 0.458 323 A N 1.411 124.294 122.820 0.105 0.000 1.877 323 A HA -0.193 4.120 4.320 -0.012 0.000 0.216 323 A C 2.176 179.808 177.584 0.079 0.000 1.186 323 A CA 1.171 53.264 52.037 0.093 0.000 0.620 323 A CB -0.639 18.438 19.000 0.127 0.000 0.822 323 A HN 0.133 nan 8.150 nan 0.000 0.443 324 I N -0.456 120.173 120.570 0.099 0.000 2.163 324 I HA -0.281 3.882 4.170 -0.012 0.000 0.243 324 I C 2.471 178.616 176.117 0.046 0.000 1.085 324 I CA 1.791 63.138 61.300 0.079 0.000 1.347 324 I CB -0.425 37.634 38.000 0.098 0.000 1.044 324 I HN 0.420 nan 8.210 nan 0.000 0.408 325 E N 0.471 120.694 120.200 0.039 0.000 2.208 325 E HA -0.141 4.202 4.350 -0.012 0.000 0.193 325 E C 1.175 177.787 176.600 0.020 0.000 0.988 325 E CA 0.702 57.114 56.400 0.021 0.000 0.828 325 E CB -0.032 29.676 29.700 0.014 0.000 0.763 325 E HN 0.420 nan 8.360 nan 0.000 0.478 326 N N 1.068 119.784 118.700 0.027 0.000 2.322 326 N HA -0.041 4.692 4.740 -0.012 0.000 0.194 326 N C -0.614 174.906 175.510 0.017 0.000 1.126 326 N CA 0.322 53.383 53.050 0.020 0.000 0.845 326 N CB 0.382 38.882 38.487 0.020 0.000 0.976 326 N HN 0.016 nan 8.380 nan 0.000 0.475 327 D N 0.471 120.884 120.400 0.022 0.000 2.689 327 D HA -0.204 4.429 4.640 -0.012 0.000 0.237 327 D C 0.075 176.385 176.300 0.016 0.000 1.148 327 D CA 0.716 54.729 54.000 0.020 0.000 0.656 327 D CB -0.947 39.861 40.800 0.014 0.000 1.050 327 D HN 0.519 nan 8.370 nan 0.000 0.426 328 M N -2.417 117.196 119.600 0.021 0.000 3.039 328 M HA 0.254 4.727 4.480 -0.012 0.000 0.442 328 M C 0.844 177.154 176.300 0.017 0.000 1.408 328 M CA -0.702 54.602 55.300 0.006 0.000 0.804 328 M CB 0.273 32.867 32.600 -0.011 0.000 1.471 328 M HN -0.002 nan 8.290 nan 0.000 0.516 329 L N 2.833 124.085 121.223 0.047 0.000 2.042 329 L HA -0.155 4.178 4.340 -0.012 0.000 0.210 329 L C 2.818 179.733 176.870 0.075 0.000 1.076 329 L CA 2.549 57.438 54.840 0.082 0.000 0.749 329 L CB -0.425 41.694 42.059 0.100 0.000 0.893 329 L HN 0.654 nan 8.230 nan 0.000 0.432 330 E N -0.365 119.865 120.200 0.049 0.000 2.267 330 E HA -0.258 4.085 4.350 -0.012 0.000 0.197 330 E C 1.587 178.187 176.600 0.000 0.000 0.998 330 E CA 1.217 57.644 56.400 0.044 0.000 0.830 330 E CB -0.507 29.213 29.700 0.033 0.000 0.751 330 E HN 0.536 nan 8.360 nan 0.000 0.491 331 K N 0.938 121.300 120.400 -0.063 0.000 2.217 331 K HA -0.016 4.297 4.320 -0.012 0.000 0.202 331 K C 2.188 178.536 176.600 -0.420 0.000 1.051 331 K CA 1.301 57.466 56.287 -0.203 0.000 0.952 331 K CB 0.034 32.415 32.500 -0.199 0.000 0.736 331 K HN 0.311 nan 8.250 nan 0.000 0.453 332 V N -1.709 118.071 119.914 -0.224 0.000 3.621 332 V HA 0.270 4.383 4.120 -0.012 0.000 0.285 332 V C 0.615 176.915 176.094 0.344 0.000 1.346 332 V CA -0.155 62.028 62.300 -0.195 0.000 1.104 332 V CB -0.441 31.427 31.823 0.075 0.000 0.913 332 V HN -0.054 nan 8.190 nan 0.000 0.432 333 L N 1.841 123.231 121.223 0.277 0.000 2.334 333 L HA 0.809 5.142 4.340 -0.012 0.000 0.276 333 L C 0.281 177.345 176.870 0.324 0.000 1.014 333 L CA -0.056 54.984 54.840 0.334 0.000 0.815 333 L CB 2.085 44.295 42.059 0.251 0.000 1.268 333 L HN 0.383 nan 8.230 nan 0.000 0.428 334 T N 0.000 114.751 114.554 0.329 0.000 3.816 334 T HA 0.000 4.343 4.350 -0.012 0.000 0.228 334 T CA 0.000 62.230 62.100 0.216 0.000 1.349 334 T CB 0.000 68.965 68.868 0.162 0.000 0.612 334 T HN 0.000 nan 8.240 nan 0.000 0.658