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 3mm7_1_D DATA FIRST_RESID 1 DATA SEQUENCE SETPLLDELE KGPWPSFVKE IKKTAELMEK AAAEGKDVKM PKGARGLLKQ DATA SEQUENCE LEISYKDKKT HWKHGGIVSV VGYGGGVIGR YSDLGEQIPE VEHFHTMRIN DATA SEQUENCE QPSGWFYSTK ALRGLCDVWE KWGSGLTNFH GSTGDIIFLG TRSEYLQPCF DATA SEQUENCE EDLGNLEIPF DIGGSGSDLR TPSACMGPAL CEFACYDTLE LCYDLTMTYQ DATA SEQUENCE DELHRPMWPY KFKIKCAGCP NDCVASKARS DFAIIGTWKD DIKVDQEAVK DATA SEQUENCE EYASWMDIEN EVVKLCPTGA IKWDGKELTI DNRECVRCMH CINKMPKALK DATA SEQUENCE PGDERGATIL IGGKAPFVEG AVIGWVAVPF VEVEKPYDEI KEILEAIWDW DATA SEQUENCE WDEEGKFRER IGELIWRKGM REFLKVIGRE ADVRMVKAPR NNPFMFFEKD DATA SEQUENCE ELKPSAYTEE LKKRGMW 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.585 174.600 -0.025 0.000 1.055 1 S CA 0.000 58.186 58.200 -0.023 0.000 1.107 1 S CB 0.000 63.187 63.200 -0.022 0.000 0.593 2 E N 2.187 122.369 120.200 -0.031 0.000 2.338 2 E HA 0.005 4.356 4.350 0.002 0.000 0.197 2 E C 0.693 177.270 176.600 -0.038 0.000 1.007 2 E CA 1.390 57.770 56.400 -0.034 0.000 0.849 2 E CB 0.154 29.831 29.700 -0.038 0.000 0.774 2 E HN 0.791 nan 8.360 nan 0.000 0.506 3 T N -2.203 112.326 114.554 -0.041 0.000 3.298 3 T HA 0.233 4.584 4.350 0.002 0.000 0.318 3 T C -2.341 172.335 174.700 -0.039 0.000 1.165 3 T CA -1.467 60.604 62.100 -0.049 0.000 1.557 3 T CB 1.663 70.485 68.868 -0.077 0.000 0.898 3 T HN -0.226 nan 8.240 nan 0.000 0.585 4 P HA -0.046 nan 4.420 nan 0.000 0.215 4 P C 1.487 178.794 177.300 0.011 0.000 1.153 4 P CA 0.709 63.807 63.100 -0.002 0.000 0.853 4 P CB 0.273 31.979 31.700 0.009 0.000 0.788 5 L N -1.406 119.835 121.223 0.030 0.000 2.095 5 L HA -0.041 4.300 4.340 0.002 0.000 0.204 5 L C 2.768 179.657 176.870 0.031 0.000 1.080 5 L CA 0.969 55.859 54.840 0.083 0.000 0.759 5 L CB -1.041 41.133 42.059 0.191 0.000 0.914 5 L HN -0.166 nan 8.230 nan 0.000 0.439 6 L N -0.410 120.755 121.223 -0.097 0.000 2.201 6 L HA -0.165 4.176 4.340 0.002 0.000 0.212 6 L C 2.018 178.798 176.870 -0.150 0.000 1.105 6 L CA 0.640 55.346 54.840 -0.222 0.000 0.775 6 L CB -0.566 41.302 42.059 -0.319 0.000 0.913 6 L HN 0.249 nan 8.230 nan 0.000 0.440 7 D N 0.004 120.350 120.400 -0.089 0.000 2.144 7 D HA -0.167 4.474 4.640 0.002 0.000 0.199 7 D C 2.120 178.397 176.300 -0.038 0.000 0.984 7 D CA 0.790 54.750 54.000 -0.067 0.000 0.834 7 D CB -0.023 40.750 40.800 -0.046 0.000 0.955 7 D HN 0.218 nan 8.370 nan 0.000 0.465 8 E N 0.112 120.309 120.200 -0.006 0.000 2.233 8 E HA -0.154 4.197 4.350 0.002 0.000 0.199 8 E C 1.749 178.364 176.600 0.026 0.000 1.004 8 E CA 0.554 56.968 56.400 0.023 0.000 0.819 8 E CB -0.075 29.659 29.700 0.058 0.000 0.738 8 E HN 0.401 nan 8.360 nan 0.000 0.478 9 L N 0.168 121.392 121.223 0.002 0.000 2.653 9 L HA 0.083 4.425 4.340 0.002 0.000 0.231 9 L C 1.649 178.492 176.870 -0.046 0.000 1.153 9 L CA 0.048 54.895 54.840 0.011 0.000 0.933 9 L CB 0.102 42.174 42.059 0.022 0.000 1.175 9 L HN -0.053 nan 8.230 nan 0.000 0.473 10 E N 0.019 120.186 120.200 -0.055 0.000 2.415 10 E HA 0.054 4.405 4.350 0.002 0.000 0.197 10 E C 0.301 176.895 176.600 -0.011 0.000 1.007 10 E CA 0.004 56.373 56.400 -0.053 0.000 0.890 10 E CB 0.575 30.231 29.700 -0.072 0.000 0.891 10 E HN 0.365 nan 8.360 nan 0.000 0.496 11 K N 0.555 120.960 120.400 0.008 0.000 2.168 11 K HA 0.395 4.716 4.320 0.002 0.000 0.258 11 K C 0.230 176.861 176.600 0.052 0.000 1.010 11 K CA 0.325 56.627 56.287 0.025 0.000 0.929 11 K CB 1.138 33.654 32.500 0.026 0.000 0.998 11 K HN 0.135 nan 8.250 nan 0.000 0.479 12 G N 1.378 110.211 108.800 0.055 0.000 2.497 12 G HA2 -0.120 3.842 3.960 0.002 0.000 0.686 12 G HA3 -0.120 3.842 3.960 0.002 0.000 0.686 12 G C -2.029 172.925 174.900 0.090 0.000 1.288 12 G CA -0.836 44.314 45.100 0.083 0.000 0.899 12 G HN 0.503 nan 8.290 nan 0.000 0.608 13 P HA 0.128 nan 4.420 nan 0.000 0.234 13 P C 0.731 178.125 177.300 0.157 0.000 1.175 13 P CA 0.541 63.709 63.100 0.113 0.000 0.801 13 P CB 0.212 31.982 31.700 0.116 0.000 0.891 14 W N 4.317 125.635 121.300 0.030 0.000 2.238 14 W HA 0.202 4.863 4.660 0.002 0.000 0.321 14 W C -2.186 174.360 176.519 0.044 0.000 1.293 14 W CA -1.723 55.645 57.345 0.038 0.000 1.204 14 W CB 0.552 30.043 29.460 0.051 0.000 1.167 14 W HN -0.096 nan 8.180 nan 0.000 0.553 15 P HA -0.073 nan 4.420 nan 0.000 0.263 15 P C -0.441 176.757 177.300 -0.169 0.000 1.195 15 P CA 0.356 63.185 63.100 -0.453 0.000 0.762 15 P CB 0.890 32.224 31.700 -0.609 0.000 0.799 16 S N 2.670 118.348 115.700 -0.036 0.000 2.474 16 S HA 0.212 4.683 4.470 0.002 0.000 0.276 16 S C 1.136 175.766 174.600 0.049 0.000 1.227 16 S CA -0.821 57.403 58.200 0.041 0.000 1.050 16 S CB -0.382 62.791 63.200 -0.046 0.000 0.939 16 S HN 0.385 nan 8.310 nan 0.000 0.490 17 F N 4.715 124.702 119.950 0.061 0.000 2.259 17 F HA 0.070 4.599 4.527 0.002 0.000 0.298 17 F C 1.530 177.353 175.800 0.038 0.000 1.088 17 F CA 0.639 58.674 58.000 0.058 0.000 1.358 17 F CB -0.724 38.334 39.000 0.098 0.000 1.040 17 F HN 0.407 nan 8.300 nan 0.000 0.505 18 V N 1.646 120.995 119.914 -0.942 0.000 2.490 18 V HA -0.283 3.838 4.120 0.002 0.000 0.250 18 V C 2.701 178.624 176.094 -0.286 0.000 1.061 18 V CA 2.214 64.094 62.300 -0.701 0.000 1.064 18 V CB -0.897 30.483 31.823 -0.737 0.000 0.670 18 V HN 0.496 nan 8.190 nan 0.000 0.461 19 K N 0.272 120.552 120.400 -0.200 0.000 2.026 19 K HA -0.221 4.101 4.320 0.002 0.000 0.208 19 K C 2.107 178.666 176.600 -0.068 0.000 1.048 19 K CA 1.746 57.968 56.287 -0.109 0.000 0.929 19 K CB -0.193 32.257 32.500 -0.083 0.000 0.713 19 K HN 0.425 nan 8.250 nan 0.000 0.439 20 E N 0.665 120.842 120.200 -0.038 0.000 2.118 20 E HA -0.199 4.152 4.350 0.002 0.000 0.195 20 E C 2.119 178.734 176.600 0.024 0.000 0.992 20 E CA 1.377 57.782 56.400 0.007 0.000 0.804 20 E CB -0.187 29.547 29.700 0.057 0.000 0.741 20 E HN 0.498 nan 8.360 nan 0.000 0.458 21 I N 0.886 121.469 120.570 0.021 0.000 2.333 21 I HA -0.208 3.963 4.170 0.002 0.000 0.246 21 I C 2.398 178.519 176.117 0.007 0.000 1.106 21 I CA 0.909 62.236 61.300 0.045 0.000 1.411 21 I CB -0.152 37.886 38.000 0.062 0.000 1.082 21 I HN -0.043 nan 8.210 nan 0.000 0.420 22 K N 0.955 121.335 120.400 -0.033 0.000 2.026 22 K HA -0.201 4.121 4.320 0.002 0.000 0.208 22 K C 2.206 178.788 176.600 -0.029 0.000 1.048 22 K CA 1.205 57.469 56.287 -0.039 0.000 0.929 22 K CB -0.210 32.253 32.500 -0.061 0.000 0.713 22 K HN 0.165 nan 8.250 nan 0.000 0.439 23 K N 0.733 121.115 120.400 -0.030 0.000 2.113 23 K HA -0.165 4.157 4.320 0.002 0.000 0.208 23 K C 1.968 178.556 176.600 -0.020 0.000 1.047 23 K CA 1.799 58.069 56.287 -0.028 0.000 0.928 23 K CB -0.073 32.409 32.500 -0.030 0.000 0.716 23 K HN 0.162 nan 8.250 nan 0.000 0.446 24 T N 0.714 115.265 114.554 -0.005 0.000 2.588 24 T HA -0.158 4.193 4.350 0.002 0.000 0.261 24 T C 1.884 176.575 174.700 -0.015 0.000 1.069 24 T CA 1.579 63.678 62.100 -0.001 0.000 1.172 24 T CB -0.504 68.382 68.868 0.032 0.000 0.863 24 T HN 0.394 nan 8.240 nan 0.000 0.408 25 A N 1.674 124.492 122.820 -0.004 0.000 1.869 25 A HA -0.271 4.050 4.320 0.002 0.000 0.218 25 A C 2.144 179.712 177.584 -0.027 0.000 1.203 25 A CA 2.404 54.434 52.037 -0.013 0.000 0.638 25 A CB -1.068 17.930 19.000 -0.005 0.000 0.831 25 A HN 0.656 nan 8.150 nan 0.000 0.450 26 E N -0.445 119.739 120.200 -0.028 0.000 2.113 26 E HA -0.268 4.084 4.350 0.002 0.000 0.210 26 E C 1.970 178.548 176.600 -0.037 0.000 1.040 26 E CA 1.856 58.237 56.400 -0.032 0.000 0.847 26 E CB -0.429 29.251 29.700 -0.032 0.000 0.755 26 E HN 0.673 nan 8.360 nan 0.000 0.459 27 L N -0.119 121.081 121.223 -0.039 0.000 2.072 27 L HA -0.122 4.219 4.340 0.002 0.000 0.205 27 L C 2.582 179.419 176.870 -0.056 0.000 1.079 27 L CA 0.555 55.368 54.840 -0.045 0.000 0.752 27 L CB -0.318 41.715 42.059 -0.043 0.000 0.906 27 L HN 0.209 nan 8.230 nan 0.000 0.436 28 M N -0.337 119.225 119.600 -0.063 0.000 2.159 28 M HA -0.184 4.297 4.480 0.002 0.000 0.263 28 M C 2.014 178.266 176.300 -0.079 0.000 1.063 28 M CA 1.712 56.962 55.300 -0.085 0.000 1.110 28 M CB -0.865 31.677 32.600 -0.096 0.000 1.374 28 M HN 0.299 nan 8.290 nan 0.000 0.411 29 E N -0.019 120.144 120.200 -0.060 0.000 2.158 29 E HA -0.172 4.180 4.350 0.002 0.000 0.191 29 E C 1.992 178.561 176.600 -0.051 0.000 0.982 29 E CA 0.784 57.152 56.400 -0.053 0.000 0.823 29 E CB 0.014 29.689 29.700 -0.041 0.000 0.766 29 E HN 0.258 nan 8.360 nan 0.000 0.468 30 K N 1.263 121.634 120.400 -0.050 0.000 2.097 30 K HA -0.065 4.256 4.320 0.002 0.000 0.205 30 K C 1.841 178.410 176.600 -0.052 0.000 1.050 30 K CA 1.298 57.557 56.287 -0.046 0.000 0.938 30 K CB -0.183 32.292 32.500 -0.043 0.000 0.718 30 K HN 0.083 nan 8.250 nan 0.000 0.442 31 A N 0.300 123.083 122.820 -0.063 0.000 1.929 31 A HA 0.068 4.389 4.320 0.002 0.000 0.216 31 A C 2.295 179.833 177.584 -0.077 0.000 1.176 31 A CA 1.583 53.577 52.037 -0.071 0.000 0.628 31 A CB -0.799 18.149 19.000 -0.086 0.000 0.816 31 A HN 0.401 nan 8.150 nan 0.000 0.444 32 A N -0.317 122.455 122.820 -0.080 0.000 2.014 32 A HA 0.301 4.622 4.320 0.002 0.000 0.218 32 A C 2.342 179.887 177.584 -0.065 0.000 1.163 32 A CA 1.575 53.562 52.037 -0.083 0.000 0.652 32 A CB -0.678 18.271 19.000 -0.086 0.000 0.808 32 A HN 0.936 nan 8.150 nan 0.000 0.449 33 A N -0.271 122.517 122.820 -0.054 0.000 2.066 33 A HA -0.026 4.296 4.320 0.002 0.000 0.218 33 A C 1.718 179.277 177.584 -0.042 0.000 1.157 33 A CA 1.314 53.325 52.037 -0.044 0.000 0.670 33 A CB -0.289 18.689 19.000 -0.038 0.000 0.804 33 A HN 0.584 nan 8.150 nan 0.000 0.453 34 E N -1.518 118.654 120.200 -0.047 0.000 2.478 34 E HA 0.254 4.605 4.350 0.002 0.000 0.194 34 E C 1.108 177.679 176.600 -0.048 0.000 1.045 34 E CA 0.343 56.717 56.400 -0.044 0.000 0.868 34 E CB 0.013 29.687 29.700 -0.044 0.000 0.885 34 E HN 0.698 nan 8.360 nan 0.000 0.505 35 G N 1.791 110.557 108.800 -0.056 0.000 2.157 35 G HA2 -0.286 3.675 3.960 0.002 0.000 0.239 35 G HA3 -0.286 3.675 3.960 0.002 0.000 0.239 35 G C 0.075 174.931 174.900 -0.073 0.000 0.982 35 G CA -0.176 44.889 45.100 -0.060 0.000 0.650 35 G HN 0.119 nan 8.290 nan 0.000 0.527 36 K N 0.497 120.847 120.400 -0.082 0.000 2.382 36 K HA 0.207 4.529 4.320 0.002 0.000 0.275 36 K C -0.149 176.367 176.600 -0.139 0.000 1.009 36 K CA -0.336 55.890 56.287 -0.100 0.000 0.970 36 K CB 0.534 32.976 32.500 -0.096 0.000 0.934 36 K HN 0.078 nan 8.250 nan 0.000 0.479 37 D N 3.030 123.330 120.400 -0.167 0.000 2.598 37 D HA 0.017 4.658 4.640 0.002 0.000 0.231 37 D C -0.982 175.117 176.300 -0.334 0.000 1.127 37 D CA 0.047 53.905 54.000 -0.236 0.000 1.126 37 D CB -0.202 40.451 40.800 -0.245 0.000 1.124 37 D HN 0.049 nan 8.370 nan 0.000 0.485 38 V N 4.919 124.661 119.914 -0.287 0.000 2.288 38 V HA 0.112 4.233 4.120 0.002 0.000 0.266 38 V C 1.402 177.290 176.094 -0.344 0.000 1.048 38 V CA -0.672 61.435 62.300 -0.321 0.000 0.842 38 V CB 1.272 32.959 31.823 -0.227 0.000 1.064 38 V HN 0.208 nan 8.190 nan 0.000 0.472 39 K N 3.295 123.392 120.400 -0.505 0.000 2.211 39 K HA 0.142 4.463 4.320 0.002 0.000 0.203 39 K C 0.552 176.949 176.600 -0.338 0.000 1.050 39 K CA 1.148 57.131 56.287 -0.507 0.000 0.945 39 K CB 0.158 32.074 32.500 -0.973 0.000 0.732 39 K HN 0.510 nan 8.250 nan 0.000 0.451 40 M N 1.575 120.977 119.600 -0.330 0.000 2.389 40 M HA 0.122 4.603 4.480 0.002 0.000 0.206 40 M C -1.986 174.220 176.300 -0.156 0.000 0.976 40 M CA -1.337 53.853 55.300 -0.183 0.000 0.648 40 M CB 1.942 34.433 32.600 -0.182 0.000 1.474 40 M HN -0.208 nan 8.290 nan 0.000 0.398 41 P HA -0.021 nan 4.420 nan 0.000 0.224 41 P C 0.620 177.894 177.300 -0.043 0.000 1.157 41 P CA 0.993 64.038 63.100 -0.092 0.000 0.799 41 P CB 0.223 31.871 31.700 -0.086 0.000 0.809 42 K N -0.111 120.278 120.400 -0.018 0.000 2.366 42 K HA 0.045 4.366 4.320 0.002 0.000 0.198 42 K C 2.307 178.933 176.600 0.043 0.000 1.044 42 K CA 0.877 57.167 56.287 0.006 0.000 0.973 42 K CB -0.654 31.852 32.500 0.009 0.000 0.767 42 K HN 0.117 nan 8.250 nan 0.000 0.475 43 G N 1.952 110.801 108.800 0.083 0.000 2.514 43 G HA2 -0.335 3.626 3.960 0.002 0.000 0.217 43 G HA3 -0.335 3.626 3.960 0.002 0.000 0.217 43 G C 1.649 176.694 174.900 0.241 0.000 1.198 43 G CA 1.160 46.398 45.100 0.230 0.000 0.780 43 G HN 0.347 nan 8.290 nan 0.000 0.565 44 A N 0.622 123.544 122.820 0.170 0.000 1.940 44 A HA -0.073 4.248 4.320 0.002 0.000 0.219 44 A C 2.344 179.977 177.584 0.081 0.000 1.176 44 A CA 2.254 54.385 52.037 0.156 0.000 0.631 44 A CB -0.443 18.613 19.000 0.093 0.000 0.814 44 A HN 0.371 nan 8.150 nan 0.000 0.446 45 R N -0.187 120.335 120.500 0.037 0.000 2.081 45 R HA -0.047 4.294 4.340 0.002 0.000 0.235 45 R C 2.197 178.485 176.300 -0.021 0.000 1.131 45 R CA 1.905 58.005 56.100 0.000 0.000 0.960 45 R CB -1.173 29.121 30.300 -0.010 0.000 0.856 45 R HN 0.386 nan 8.270 nan 0.000 0.436 46 G N 1.479 110.265 108.800 -0.023 0.000 2.491 46 G HA2 -0.295 3.666 3.960 0.002 0.000 0.218 46 G HA3 -0.295 3.666 3.960 0.002 0.000 0.218 46 G C 1.384 176.203 174.900 -0.135 0.000 1.180 46 G CA 0.877 45.927 45.100 -0.084 0.000 0.774 46 G HN 0.303 nan 8.290 nan 0.000 0.562 47 L N -0.017 121.126 121.223 -0.133 0.000 1.990 47 L HA -0.090 4.252 4.340 0.002 0.000 0.213 47 L C 2.812 179.673 176.870 -0.015 0.000 1.072 47 L CA 2.129 56.914 54.840 -0.092 0.000 0.755 47 L CB -0.797 41.311 42.059 0.082 0.000 0.889 47 L HN 0.279 nan 8.230 nan 0.000 0.432 48 L N 0.522 121.744 121.223 -0.002 0.000 1.990 48 L HA -0.271 4.071 4.340 0.002 0.000 0.213 48 L C 2.695 179.532 176.870 -0.055 0.000 1.072 48 L CA 1.949 56.775 54.840 -0.023 0.000 0.755 48 L CB -0.625 41.414 42.059 -0.033 0.000 0.889 48 L HN 0.206 nan 8.230 nan 0.000 0.432 49 K N -0.945 119.413 120.400 -0.070 0.000 2.009 49 K HA -0.282 4.039 4.320 0.002 0.000 0.210 49 K C 2.111 178.642 176.600 -0.116 0.000 1.049 49 K CA 1.958 58.193 56.287 -0.088 0.000 0.929 49 K CB -0.288 32.158 32.500 -0.090 0.000 0.714 49 K HN 0.505 nan 8.250 nan 0.000 0.440 50 Q N 1.173 120.880 119.800 -0.155 0.000 2.112 50 Q HA -0.211 4.130 4.340 0.002 0.000 0.206 50 Q C 2.065 177.993 176.000 -0.121 0.000 0.987 50 Q CA 1.494 57.163 55.803 -0.223 0.000 0.858 50 Q CB -0.203 28.327 28.738 -0.346 0.000 0.905 50 Q HN 0.179 nan 8.270 nan 0.000 0.420 51 L N 0.811 122.013 121.223 -0.034 0.000 2.046 51 L HA -0.138 4.203 4.340 0.002 0.000 0.208 51 L C 2.216 179.121 176.870 0.059 0.000 1.077 51 L CA 2.403 57.280 54.840 0.061 0.000 0.747 51 L CB -0.714 41.387 42.059 0.070 0.000 0.896 51 L HN 0.409 nan 8.230 nan 0.000 0.432 52 E N -0.195 119.994 120.200 -0.019 0.000 2.077 52 E HA -0.215 4.136 4.350 0.002 0.000 0.193 52 E C 2.112 178.748 176.600 0.060 0.000 0.989 52 E CA 1.789 58.189 56.400 0.000 0.000 0.800 52 E CB -0.354 29.322 29.700 -0.040 0.000 0.746 52 E HN 0.599 nan 8.360 nan 0.000 0.452 53 I N 0.059 120.627 120.570 -0.004 0.000 2.226 53 I HA -0.270 3.901 4.170 0.002 0.000 0.245 53 I C 2.390 178.580 176.117 0.120 0.000 1.100 53 I CA 1.167 62.455 61.300 -0.021 0.000 1.374 53 I CB -0.365 37.499 38.000 -0.225 0.000 1.057 53 I HN 0.083 nan 8.210 nan 0.000 0.413 54 S N -0.271 115.550 115.700 0.201 0.000 2.370 54 S HA -0.217 4.255 4.470 0.002 0.000 0.226 54 S C 1.998 176.760 174.600 0.271 0.000 1.033 54 S CA 1.458 59.844 58.200 0.311 0.000 1.011 54 S CB -0.411 62.968 63.200 0.299 0.000 0.852 54 S HN 0.381 nan 8.310 nan 0.000 0.457 55 Y N 1.355 121.709 120.300 0.089 0.000 2.181 55 Y HA -0.190 4.361 4.550 0.002 0.000 0.288 55 Y C 2.511 178.447 175.900 0.060 0.000 1.146 55 Y CA 1.431 59.577 58.100 0.077 0.000 1.164 55 Y CB -0.066 38.440 38.460 0.077 0.000 0.982 55 Y HN 0.095 nan 8.280 nan 0.000 0.515 56 K N 0.705 121.221 120.400 0.192 0.000 2.026 56 K HA -0.164 4.157 4.320 0.002 0.000 0.208 56 K C 1.260 177.909 176.600 0.081 0.000 1.048 56 K CA 2.223 58.576 56.287 0.110 0.000 0.929 56 K CB -0.469 32.081 32.500 0.084 0.000 0.713 56 K HN 0.129 nan 8.250 nan 0.000 0.439 57 D N 0.682 121.146 120.400 0.106 0.000 2.277 57 D HA -0.043 4.598 4.640 0.002 0.000 0.208 57 D C -0.274 176.050 176.300 0.039 0.000 0.962 57 D CA 0.541 54.595 54.000 0.090 0.000 0.865 57 D CB 0.032 40.937 40.800 0.173 0.000 0.939 57 D HN 0.284 nan 8.370 nan 0.000 0.510 58 K N 0.585 121.000 120.400 0.024 0.000 3.257 58 K HA -0.246 4.075 4.320 0.002 0.000 0.270 58 K C -0.236 176.350 176.600 -0.023 0.000 0.984 58 K CA 0.605 56.878 56.287 -0.024 0.000 0.739 58 K CB -1.753 30.724 32.500 -0.039 0.000 1.351 58 K HN 0.392 nan 8.250 nan 0.000 0.463 59 K N -2.171 118.215 120.400 -0.024 0.000 2.568 59 K HA 0.392 4.713 4.320 0.002 0.000 0.273 59 K C -0.553 175.985 176.600 -0.102 0.000 0.951 59 K CA -1.047 55.195 56.287 -0.074 0.000 0.854 59 K CB 1.812 34.234 32.500 -0.131 0.000 1.424 59 K HN -0.036 nan 8.250 nan 0.000 0.427 60 T N -0.012 114.502 114.554 -0.067 0.000 2.856 60 T HA 0.067 4.419 4.350 0.002 0.000 0.306 60 T C 0.004 174.557 174.700 -0.246 0.000 1.062 60 T CA 0.070 62.161 62.100 -0.016 0.000 1.083 60 T CB 0.123 69.074 68.868 0.138 0.000 0.984 60 T HN 0.654 nan 8.240 nan 0.000 0.542 61 H N 2.461 121.441 119.070 -0.150 0.000 2.510 61 H HA 0.202 4.759 4.556 0.002 0.000 0.266 61 H C -0.905 174.187 175.328 -0.393 0.000 1.146 61 H CA -0.329 55.563 56.048 -0.261 0.000 0.993 61 H CB 0.069 29.638 29.762 -0.322 0.000 1.727 61 H HN 0.569 nan 8.280 nan 0.000 0.590 62 W N 2.946 124.334 121.300 0.145 0.000 2.469 62 W HA 0.296 4.957 4.660 0.002 0.000 0.320 62 W C 0.541 177.147 176.519 0.144 0.000 1.086 62 W CA -0.845 56.589 57.345 0.149 0.000 1.211 62 W CB 1.379 30.919 29.460 0.134 0.000 1.298 62 W HN 0.041 nan 8.180 nan 0.000 0.525 63 K N 1.318 121.979 120.400 0.435 0.000 2.288 63 K HA 0.433 4.754 4.320 0.002 0.000 0.234 63 K C -0.221 176.589 176.600 0.349 0.000 1.037 63 K CA -0.878 55.613 56.287 0.340 0.000 0.914 63 K CB 0.753 33.418 32.500 0.275 0.000 1.197 63 K HN 0.439 nan 8.250 nan 0.000 0.471 64 H N -0.598 118.590 119.070 0.196 0.000 2.886 64 H HA 0.072 4.629 4.556 0.002 0.000 0.329 64 H C -0.056 175.408 175.328 0.225 0.000 1.044 64 H CA 0.672 56.823 56.048 0.172 0.000 1.456 64 H CB 1.030 30.851 29.762 0.099 0.000 1.464 64 H HN 0.750 nan 8.280 nan 0.000 0.573 65 G N 2.007 110.998 108.800 0.318 0.000 2.379 65 G HA2 0.392 4.353 3.960 0.002 0.000 0.327 65 G HA3 0.392 4.353 3.960 0.002 0.000 0.327 65 G C 0.235 175.316 174.900 0.302 0.000 1.145 65 G CA -0.338 45.050 45.100 0.480 0.000 0.905 65 G HN 0.696 nan 8.290 nan 0.000 0.466 66 G N 0.576 109.549 108.800 0.289 0.000 2.614 66 G HA2 0.361 4.323 3.960 0.002 0.000 0.239 66 G HA3 0.361 4.323 3.960 0.002 0.000 0.239 66 G C 0.374 175.355 174.900 0.136 0.000 1.240 66 G CA -0.606 44.586 45.100 0.153 0.000 0.842 66 G HN 0.561 nan 8.290 nan 0.000 0.584 67 I N 0.361 120.965 120.570 0.058 0.000 2.588 67 I HA 0.225 4.396 4.170 0.002 0.000 0.283 67 I C 0.357 176.451 176.117 -0.040 0.000 1.119 67 I CA 0.209 61.513 61.300 0.006 0.000 1.419 67 I CB 0.756 38.757 38.000 0.002 0.000 1.394 67 I HN 0.088 nan 8.210 nan 0.000 0.562 68 V N 5.738 125.589 119.914 -0.104 0.000 3.049 68 V HA 0.780 4.901 4.120 0.002 0.000 0.309 68 V C -0.528 175.481 176.094 -0.141 0.000 1.148 68 V CA -0.092 62.109 62.300 -0.166 0.000 0.990 68 V CB 2.551 34.153 31.823 -0.368 0.000 1.039 68 V HN 1.060 nan 8.190 nan 0.000 0.430 69 S N 3.034 118.664 115.700 -0.117 0.000 2.627 69 S HA 0.639 5.110 4.470 0.002 0.000 0.268 69 S C -0.736 173.807 174.600 -0.095 0.000 1.130 69 S CA -0.147 57.995 58.200 -0.095 0.000 0.819 69 S CB 0.965 64.124 63.200 -0.068 0.000 1.100 69 S HN 1.916 nan 8.310 nan 0.000 0.465 70 V N -0.264 119.572 119.914 -0.130 0.000 3.385 70 V HA 0.784 4.905 4.120 0.002 0.000 0.301 70 V C 0.232 176.233 176.094 -0.155 0.000 1.082 70 V CA -0.703 61.494 62.300 -0.171 0.000 1.085 70 V CB 0.555 32.143 31.823 -0.391 0.000 1.152 70 V HN 0.885 nan 8.190 nan 0.000 0.465 71 V N 2.367 122.205 119.914 -0.125 0.000 2.432 71 V HA 0.653 4.774 4.120 0.002 0.000 0.271 71 V C 1.352 177.348 176.094 -0.162 0.000 1.046 71 V CA 0.920 63.161 62.300 -0.099 0.000 0.945 71 V CB -0.443 31.350 31.823 -0.051 0.000 0.992 71 V HN 1.631 nan 8.190 nan 0.000 0.471 72 G N 3.891 112.621 108.800 -0.117 0.000 2.259 72 G HA2 -0.198 3.764 3.960 0.002 0.000 0.217 72 G HA3 -0.198 3.764 3.960 0.002 0.000 0.217 72 G C -0.195 174.729 174.900 0.041 0.000 1.001 72 G CA -0.356 44.687 45.100 -0.095 0.000 0.627 72 G HN 0.501 nan 8.290 nan 0.000 0.501 73 Y N 0.380 120.595 120.300 -0.143 0.000 2.446 73 Y HA 0.661 5.212 4.550 0.002 0.000 0.338 73 Y C 1.346 177.172 175.900 -0.123 0.000 1.055 73 Y CA -0.962 57.042 58.100 -0.159 0.000 1.101 73 Y CB 1.780 40.076 38.460 -0.273 0.000 1.221 73 Y HN 0.131 nan 8.280 nan 0.000 0.460 74 G N -0.029 108.804 108.800 0.055 0.000 3.126 74 G HA2 0.426 4.388 3.960 0.002 0.000 0.224 74 G HA3 0.426 4.388 3.960 0.002 0.000 0.224 74 G C 0.278 175.155 174.900 -0.038 0.000 1.142 74 G CA 0.391 45.482 45.100 -0.016 0.000 0.759 74 G HN 0.892 nan 8.290 nan 0.000 0.550 75 G N -2.978 105.797 108.800 -0.042 0.000 2.692 75 G HA2 0.564 4.525 3.960 0.002 0.000 0.291 75 G HA3 0.564 4.525 3.960 0.002 0.000 0.291 75 G C 0.333 175.189 174.900 -0.072 0.000 1.423 75 G CA -0.093 44.966 45.100 -0.069 0.000 0.843 75 G HN 1.139 nan 8.290 nan 0.000 0.486 76 G N -1.949 106.805 108.800 -0.078 0.000 2.421 76 G HA2 0.052 4.013 3.960 0.002 0.000 0.188 76 G HA3 0.052 4.013 3.960 0.002 0.000 0.188 76 G C -0.183 174.668 174.900 -0.082 0.000 1.001 76 G CA 0.453 45.503 45.100 -0.083 0.000 0.693 76 G HN 1.568 nan 8.290 nan 0.000 0.479 77 V N 2.984 122.853 119.914 -0.076 0.000 2.531 77 V HA 0.580 4.702 4.120 0.002 0.000 0.301 77 V C -0.268 175.780 176.094 -0.077 0.000 1.034 77 V CA -0.963 61.294 62.300 -0.073 0.000 0.865 77 V CB 1.839 33.615 31.823 -0.080 0.000 0.995 77 V HN 0.237 nan 8.190 nan 0.000 0.424 78 I N 4.143 124.677 120.570 -0.060 0.000 2.291 78 I HA 0.337 4.509 4.170 0.002 0.000 0.290 78 I C 1.106 177.193 176.117 -0.050 0.000 1.050 78 I CA 0.072 61.338 61.300 -0.055 0.000 1.245 78 I CB 0.975 38.945 38.000 -0.050 0.000 1.405 78 I HN 0.726 nan 8.210 nan 0.000 0.478 79 G N 6.296 115.042 108.800 -0.091 0.000 2.334 79 G HA2 0.312 4.274 3.960 0.002 0.000 0.261 79 G HA3 0.312 4.274 3.960 0.002 0.000 0.261 79 G C -0.021 174.894 174.900 0.025 0.000 1.257 79 G CA -0.197 44.829 45.100 -0.124 0.000 0.935 79 G HN 0.532 nan 8.290 nan 0.000 0.480 80 R N 1.602 122.148 120.500 0.076 0.000 2.574 80 R HA 0.588 4.929 4.340 0.002 0.000 0.288 80 R C -1.696 174.548 176.300 -0.093 0.000 1.004 80 R CA -0.973 55.132 56.100 0.008 0.000 0.895 80 R CB 1.050 31.270 30.300 -0.133 0.000 1.191 80 R HN 0.537 nan 8.270 nan 0.000 0.444 81 Y N 0.314 120.846 120.300 0.387 0.000 2.536 81 Y HA 0.560 5.111 4.550 0.002 0.000 0.347 81 Y C 0.182 176.427 175.900 0.575 0.000 1.000 81 Y CA -0.762 57.609 58.100 0.451 0.000 1.051 81 Y CB 2.537 41.192 38.460 0.325 0.000 1.259 81 Y HN 0.543 nan 8.280 nan 0.000 0.468 82 S N 0.455 116.492 115.700 0.561 0.000 2.565 82 S HA 0.215 4.687 4.470 0.002 0.000 0.290 82 S C 0.269 174.954 174.600 0.141 0.000 1.150 82 S CA -0.720 57.589 58.200 0.181 0.000 1.058 82 S CB 0.586 63.701 63.200 -0.142 0.000 1.032 82 S HN 0.777 nan 8.310 nan 0.000 0.510 83 D N 3.204 123.644 120.400 0.067 0.000 2.328 83 D HA 0.045 4.686 4.640 0.002 0.000 0.226 83 D C 0.683 177.001 176.300 0.031 0.000 1.066 83 D CA 0.349 54.401 54.000 0.087 0.000 0.861 83 D CB -0.307 40.566 40.800 0.121 0.000 0.912 83 D HN 0.488 nan 8.370 nan 0.000 0.521 84 L N -0.302 120.891 121.223 -0.051 0.000 3.017 84 L HA 0.470 4.811 4.340 0.002 0.000 0.255 84 L C 2.004 178.836 176.870 -0.063 0.000 1.247 84 L CA -0.290 54.490 54.840 -0.100 0.000 1.038 84 L CB 0.745 42.669 42.059 -0.225 0.000 1.380 84 L HN 0.067 nan 8.230 nan 0.000 0.548 85 G N 0.017 108.817 108.800 -0.001 0.000 2.501 85 G HA2 -0.240 3.721 3.960 0.002 0.000 0.220 85 G HA3 -0.240 3.721 3.960 0.002 0.000 0.220 85 G C 1.317 176.223 174.900 0.010 0.000 1.114 85 G CA 0.722 45.841 45.100 0.032 0.000 0.757 85 G HN 0.517 nan 8.290 nan 0.000 0.559 86 E N -0.711 119.488 120.200 -0.003 0.000 2.132 86 E HA 0.009 4.360 4.350 0.002 0.000 0.193 86 E C 2.294 178.880 176.600 -0.024 0.000 0.951 86 E CA 0.102 56.497 56.400 -0.008 0.000 0.843 86 E CB -0.156 29.542 29.700 -0.003 0.000 0.807 86 E HN 0.446 nan 8.360 nan 0.000 0.467 87 Q N 0.282 120.059 119.800 -0.038 0.000 2.124 87 Q HA -0.067 4.275 4.340 0.002 0.000 0.202 87 Q C 0.195 176.159 176.000 -0.060 0.000 0.977 87 Q CA 0.973 56.745 55.803 -0.052 0.000 0.850 87 Q CB 0.243 28.938 28.738 -0.071 0.000 0.901 87 Q HN 0.287 nan 8.270 nan 0.000 0.429 88 I N 0.588 121.117 120.570 -0.069 0.000 2.464 88 I HA 0.215 4.386 4.170 0.002 0.000 0.277 88 I C -2.194 173.897 176.117 -0.043 0.000 1.040 88 I CA -2.034 59.224 61.300 -0.070 0.000 1.153 88 I CB 1.696 39.628 38.000 -0.113 0.000 1.274 88 I HN -0.101 nan 8.210 nan 0.000 0.469 89 P HA -0.153 nan 4.420 nan 0.000 0.219 89 P C 1.085 178.389 177.300 0.007 0.000 1.150 89 P CA 1.081 64.176 63.100 -0.009 0.000 0.814 89 P CB 0.157 31.852 31.700 -0.009 0.000 0.787 90 E N 0.411 120.619 120.200 0.013 0.000 2.494 90 E HA -0.011 4.340 4.350 0.002 0.000 0.193 90 E C 0.735 177.391 176.600 0.093 0.000 1.074 90 E CA 0.600 57.035 56.400 0.058 0.000 0.867 90 E CB -0.528 29.205 29.700 0.055 0.000 0.924 90 E HN 0.243 nan 8.360 nan 0.000 0.502 91 V N -3.159 116.780 119.914 0.041 0.000 3.199 91 V HA 0.232 4.353 4.120 0.002 0.000 0.331 91 V C 1.585 177.791 176.094 0.187 0.000 1.446 91 V CA -0.215 62.118 62.300 0.055 0.000 1.120 91 V CB 0.292 31.984 31.823 -0.218 0.000 1.051 91 V HN 0.023 nan 8.190 nan 0.000 0.495 92 E N 0.829 121.126 120.200 0.162 0.000 2.077 92 E HA -0.130 4.222 4.350 0.002 0.000 0.193 92 E C 0.091 176.977 176.600 0.477 0.000 0.989 92 E CA 1.036 57.583 56.400 0.245 0.000 0.800 92 E CB 0.136 29.894 29.700 0.097 0.000 0.746 92 E HN 0.775 nan 8.360 nan 0.000 0.452 93 H N -1.726 117.426 119.070 0.138 0.000 2.466 93 H HA 0.329 4.886 4.556 0.002 0.000 0.338 93 H C -1.288 174.028 175.328 -0.020 0.000 1.091 93 H CA -0.740 55.227 56.048 -0.136 0.000 1.207 93 H CB 1.037 30.691 29.762 -0.180 0.000 1.466 93 H HN 0.017 nan 8.280 nan 0.000 0.493 94 F N 3.347 123.076 119.950 -0.368 0.000 2.632 94 F HA 0.118 4.646 4.527 0.002 0.000 0.378 94 F C -0.655 175.005 175.800 -0.233 0.000 1.478 94 F CA -0.438 57.456 58.000 -0.176 0.000 1.089 94 F CB -0.010 39.022 39.000 0.053 0.000 1.917 94 F HN 0.554 nan 8.300 nan 0.000 0.538 95 H N 0.272 119.307 119.070 -0.058 0.000 2.707 95 H HA 0.368 4.925 4.556 0.002 0.000 0.359 95 H C 0.641 175.927 175.328 -0.071 0.000 1.113 95 H CA 0.261 56.251 56.048 -0.096 0.000 1.422 95 H CB 0.735 30.448 29.762 -0.082 0.000 1.443 95 H HN 0.303 nan 8.280 nan 0.000 0.591 96 T N -0.284 114.290 114.554 0.034 0.000 2.875 96 T HA 0.577 4.928 4.350 0.002 0.000 0.284 96 T C 0.380 175.066 174.700 -0.022 0.000 0.995 96 T CA -1.012 61.076 62.100 -0.020 0.000 1.060 96 T CB 0.908 69.734 68.868 -0.070 0.000 0.967 96 T HN 0.410 nan 8.240 nan 0.000 0.476 97 M N 2.706 122.257 119.600 -0.081 0.000 2.167 97 M HA 0.391 4.872 4.480 0.002 0.000 0.333 97 M C 0.041 176.197 176.300 -0.241 0.000 1.030 97 M CA -0.617 54.607 55.300 -0.127 0.000 0.963 97 M CB 1.897 34.439 32.600 -0.096 0.000 1.589 97 M HN 0.492 nan 8.290 nan 0.000 0.431 98 R N 3.303 123.692 120.500 -0.185 0.000 2.267 98 R HA 0.446 4.787 4.340 0.002 0.000 0.319 98 R C -0.796 175.372 176.300 -0.219 0.000 1.067 98 R CA -0.163 55.823 56.100 -0.191 0.000 0.936 98 R CB 0.730 30.960 30.300 -0.116 0.000 1.006 98 R HN 0.540 nan 8.270 nan 0.000 0.452 99 I N 3.101 123.493 120.570 -0.297 0.000 2.390 99 I HA 0.103 4.274 4.170 0.002 0.000 0.283 99 I C 0.207 176.290 176.117 -0.056 0.000 1.016 99 I CA -1.036 60.110 61.300 -0.256 0.000 1.151 99 I CB 0.856 38.494 38.000 -0.604 0.000 1.293 99 I HN 0.640 nan 8.210 nan 0.000 0.458 100 N N 5.691 124.412 118.700 0.035 0.000 2.131 100 N HA -0.121 4.620 4.740 0.002 0.000 0.276 100 N C 0.403 176.023 175.510 0.183 0.000 1.295 100 N CA 0.253 53.350 53.050 0.079 0.000 0.818 100 N CB 0.680 39.207 38.487 0.066 0.000 1.049 100 N HN 0.489 nan 8.380 nan 0.000 0.484 101 Q N 4.158 124.029 119.800 0.120 0.000 2.293 101 Q HA 0.408 4.749 4.340 0.002 0.000 0.251 101 Q C -2.665 173.313 176.000 -0.036 0.000 0.930 101 Q CA -1.842 54.035 55.803 0.122 0.000 0.893 101 Q CB 0.505 29.254 28.738 0.018 0.000 1.215 101 Q HN 0.331 nan 8.270 nan 0.000 0.425 102 P HA 0.019 nan 4.420 nan 0.000 0.269 102 P C -0.619 176.539 177.300 -0.238 0.000 1.217 102 P CA 0.015 63.019 63.100 -0.160 0.000 0.783 102 P CB 0.368 31.924 31.700 -0.240 0.000 0.898 103 S N 1.116 116.720 115.700 -0.160 0.000 2.544 103 S HA 0.325 4.797 4.470 0.002 0.000 0.290 103 S C 1.493 176.002 174.600 -0.151 0.000 1.276 103 S CA 0.840 58.922 58.200 -0.197 0.000 1.075 103 S CB -0.640 62.509 63.200 -0.085 0.000 0.849 103 S HN 0.939 nan 8.310 nan 0.000 0.494 104 G N 2.845 111.395 108.800 -0.416 0.000 2.148 104 G HA2 -0.246 3.715 3.960 0.002 0.000 0.254 104 G HA3 -0.246 3.715 3.960 0.002 0.000 0.254 104 G C 0.248 175.054 174.900 -0.156 0.000 0.981 104 G CA -0.061 44.911 45.100 -0.214 0.000 0.670 104 G HN 0.852 nan 8.290 nan 0.000 0.528 105 W N -2.377 118.826 121.300 -0.162 0.000 5.121 105 W HA -0.184 4.477 4.660 0.002 0.000 0.372 105 W C 0.152 176.488 176.519 -0.306 0.000 1.394 105 W CA 0.372 57.563 57.345 -0.255 0.000 0.885 105 W CB -2.662 26.666 29.460 -0.220 0.000 2.520 105 W HN 0.388 nan 8.180 nan 0.000 1.455 106 F N 0.666 120.520 119.950 -0.159 0.000 2.410 106 F HA 0.458 4.986 4.527 0.002 0.000 0.348 106 F C 0.677 176.307 175.800 -0.283 0.000 1.106 106 F CA 0.007 57.954 58.000 -0.087 0.000 1.163 106 F CB 0.402 39.363 39.000 -0.064 0.000 1.129 106 F HN -0.231 nan 8.300 nan 0.000 0.516 107 Y N 0.379 120.876 120.300 0.328 0.000 2.512 107 Y HA 0.470 5.022 4.550 0.002 0.000 0.348 107 Y C 0.048 176.079 175.900 0.219 0.000 0.990 107 Y CA -1.142 57.129 58.100 0.284 0.000 1.033 107 Y CB 2.118 40.755 38.460 0.294 0.000 1.259 107 Y HN 0.543 nan 8.280 nan 0.000 0.461 108 S N -1.199 114.709 115.700 0.347 0.000 2.690 108 S HA 0.279 4.750 4.470 0.002 0.000 0.291 108 S C 0.871 175.613 174.600 0.237 0.000 1.138 108 S CA 0.013 58.355 58.200 0.238 0.000 1.013 108 S CB 1.357 64.658 63.200 0.168 0.000 1.053 108 S HN 0.792 nan 8.310 nan 0.000 0.539 109 T N -0.944 113.706 114.554 0.159 0.000 2.904 109 T HA -0.019 4.332 4.350 0.002 0.000 0.267 109 T C 1.583 176.356 174.700 0.122 0.000 1.059 109 T CA 0.985 63.157 62.100 0.120 0.000 1.137 109 T CB -0.411 68.502 68.868 0.076 0.000 0.879 109 T HN 0.681 nan 8.240 nan 0.000 0.467 110 K N 1.775 122.255 120.400 0.133 0.000 2.002 110 K HA -0.036 4.286 4.320 0.002 0.000 0.209 110 K C 2.681 179.405 176.600 0.206 0.000 1.048 110 K CA 1.343 57.715 56.287 0.141 0.000 0.930 110 K CB -0.747 31.827 32.500 0.124 0.000 0.714 110 K HN 0.349 nan 8.250 nan 0.000 0.438 111 A N 1.701 124.688 122.820 0.278 0.000 1.903 111 A HA -0.209 4.112 4.320 0.002 0.000 0.219 111 A C 2.232 180.062 177.584 0.411 0.000 1.191 111 A CA 1.791 54.103 52.037 0.458 0.000 0.638 111 A CB -0.759 18.579 19.000 0.563 0.000 0.823 111 A HN 0.385 nan 8.150 nan 0.000 0.451 112 L N -1.509 119.881 121.223 0.278 0.000 2.056 112 L HA -0.123 4.218 4.340 0.002 0.000 0.207 112 L C 2.769 179.689 176.870 0.082 0.000 1.078 112 L CA 1.171 56.083 54.840 0.119 0.000 0.749 112 L CB -0.395 41.668 42.059 0.007 0.000 0.901 112 L HN 0.333 nan 8.230 nan 0.000 0.433 113 R N -0.174 120.381 120.500 0.092 0.000 2.285 113 R HA -0.081 4.260 4.340 0.002 0.000 0.213 113 R C 2.098 178.454 176.300 0.093 0.000 1.068 113 R CA 0.901 57.043 56.100 0.070 0.000 1.004 113 R CB -0.349 29.986 30.300 0.060 0.000 0.873 113 R HN 0.436 nan 8.270 nan 0.000 0.467 114 G N 0.986 109.868 108.800 0.137 0.000 2.417 114 G HA2 -0.154 3.807 3.960 0.002 0.000 0.212 114 G HA3 -0.154 3.807 3.960 0.002 0.000 0.212 114 G C 1.427 176.424 174.900 0.161 0.000 1.187 114 G CA -0.041 45.157 45.100 0.163 0.000 0.804 114 G HN 0.089 nan 8.290 nan 0.000 0.534 115 L N 0.491 121.792 121.223 0.129 0.000 2.013 115 L HA -0.204 4.137 4.340 0.002 0.000 0.212 115 L C 3.066 180.036 176.870 0.168 0.000 1.073 115 L CA 1.137 56.087 54.840 0.183 0.000 0.753 115 L CB -0.780 41.347 42.059 0.113 0.000 0.890 115 L HN 0.244 nan 8.230 nan 0.000 0.432 116 C N 0.010 119.371 119.300 0.101 0.000 2.401 116 C HA -0.196 4.265 4.460 0.002 0.000 0.276 116 C C 2.436 177.457 174.990 0.051 0.000 1.233 116 C CA 0.981 60.033 59.018 0.057 0.000 1.753 116 C CB -0.950 26.806 27.740 0.027 0.000 2.029 116 C HN 0.588 nan 8.230 nan 0.000 0.478 117 D N 0.308 120.749 120.400 0.069 0.000 2.123 117 D HA -0.062 4.579 4.640 0.002 0.000 0.200 117 D C 2.203 178.548 176.300 0.076 0.000 0.976 117 D CA 0.808 54.837 54.000 0.048 0.000 0.831 117 D CB -0.701 40.133 40.800 0.056 0.000 0.974 117 D HN 0.281 nan 8.370 nan 0.000 0.469 118 V N 0.561 120.582 119.914 0.178 0.000 2.287 118 V HA -0.206 3.915 4.120 0.002 0.000 0.248 118 V C 2.063 178.353 176.094 0.327 0.000 1.053 118 V CA 1.394 63.883 62.300 0.314 0.000 1.027 118 V CB -0.385 31.679 31.823 0.401 0.000 0.646 118 V HN 0.421 nan 8.190 nan 0.000 0.447 119 W N 0.547 121.794 121.300 -0.088 0.000 2.518 119 W HA -0.097 4.564 4.660 0.002 0.000 0.273 119 W C 2.353 178.742 176.519 -0.216 0.000 1.247 119 W CA 1.318 58.486 57.345 -0.294 0.000 1.288 119 W CB 0.224 29.135 29.460 -0.916 0.000 1.107 119 W HN 0.399 nan 8.180 nan 0.000 0.586 120 E N 1.095 121.189 120.200 -0.177 0.000 2.106 120 E HA -0.277 4.074 4.350 0.002 0.000 0.192 120 E C 2.128 178.513 176.600 -0.359 0.000 0.984 120 E CA 1.338 57.576 56.400 -0.270 0.000 0.806 120 E CB -0.159 29.448 29.700 -0.154 0.000 0.750 120 E HN 0.155 nan 8.360 nan 0.000 0.458 121 K N -0.413 119.777 120.400 -0.350 0.000 1.985 121 K HA -0.159 4.162 4.320 0.002 0.000 0.210 121 K C 1.441 177.549 176.600 -0.821 0.000 1.047 121 K CA 1.979 57.895 56.287 -0.617 0.000 0.932 121 K CB -0.155 31.930 32.500 -0.691 0.000 0.716 121 K HN 0.191 nan 8.250 nan 0.000 0.439 122 W N -0.205 120.881 121.300 -0.357 0.000 3.114 122 W HA 0.289 4.951 4.660 0.002 0.000 0.279 122 W C 0.832 176.948 176.519 -0.671 0.000 1.277 122 W CA -0.301 56.766 57.345 -0.464 0.000 1.630 122 W CB 0.529 29.918 29.460 -0.117 0.000 1.087 122 W HN 0.147 nan 8.180 nan 0.000 0.637 123 G N -0.445 107.806 108.800 -0.914 0.000 3.105 123 G HA2 0.308 4.269 3.960 0.002 0.000 0.277 123 G HA3 0.308 4.269 3.960 0.002 0.000 0.277 123 G C 0.615 174.812 174.900 -1.172 0.000 1.375 123 G CA 0.127 44.227 45.100 -1.666 0.000 0.962 123 G HN -0.113 nan 8.290 nan 0.000 0.541 124 S N -1.850 113.282 115.700 -0.947 0.000 2.423 124 S HA 0.257 4.728 4.470 0.002 0.000 0.231 124 S C 1.967 176.407 174.600 -0.266 0.000 1.014 124 S CA 1.416 59.410 58.200 -0.343 0.000 0.965 124 S CB -0.152 63.013 63.200 -0.059 0.000 0.785 124 S HN 2.537 nan 8.310 nan 0.000 0.495 125 G N 0.645 109.193 108.800 -0.420 0.000 2.234 125 G HA2 -0.207 3.754 3.960 0.002 0.000 0.235 125 G HA3 -0.207 3.754 3.960 0.002 0.000 0.235 125 G C -0.030 174.996 174.900 0.211 0.000 0.997 125 G CA 0.109 45.158 45.100 -0.085 0.000 0.623 125 G HN 0.546 nan 8.290 nan 0.000 0.514 126 L N 2.240 123.644 121.223 0.302 0.000 2.349 126 L HA 0.621 4.962 4.340 0.002 0.000 0.275 126 L C 1.057 178.110 176.870 0.305 0.000 1.115 126 L CA 0.280 55.291 54.840 0.286 0.000 0.820 126 L CB 1.292 43.515 42.059 0.272 0.000 1.135 126 L HN 0.448 nan 8.230 nan 0.000 0.445 127 T N -0.527 114.148 114.554 0.201 0.000 2.864 127 T HA 0.442 4.794 4.350 0.002 0.000 0.289 127 T C -0.570 174.208 174.700 0.130 0.000 1.082 127 T CA -1.024 61.158 62.100 0.137 0.000 1.009 127 T CB 1.660 70.670 68.868 0.237 0.000 1.234 127 T HN 0.547 nan 8.240 nan 0.000 0.526 128 N N -0.312 118.400 118.700 0.020 0.000 2.372 128 N HA 0.542 5.283 4.740 0.002 0.000 0.285 128 N C -1.833 173.558 175.510 -0.199 0.000 1.008 128 N CA -0.630 52.416 53.050 -0.006 0.000 0.880 128 N CB 1.468 39.937 38.487 -0.031 0.000 1.239 128 N HN 0.458 nan 8.380 nan 0.000 0.484 129 F N 2.070 121.893 119.950 -0.212 0.000 2.434 129 F HA 0.348 4.876 4.527 0.002 0.000 0.367 129 F C 0.034 175.695 175.800 -0.232 0.000 1.093 129 F CA -0.512 57.202 58.000 -0.475 0.000 1.085 129 F CB 0.542 39.248 39.000 -0.490 0.000 1.322 129 F HN 0.488 nan 8.300 nan 0.000 0.452 130 H N 0.146 119.186 119.070 -0.049 0.000 2.812 130 H HA 0.646 5.203 4.556 0.002 0.000 0.355 130 H C 0.493 175.777 175.328 -0.073 0.000 1.207 130 H CA -0.574 55.410 56.048 -0.107 0.000 1.217 130 H CB 1.221 30.921 29.762 -0.103 0.000 1.874 130 H HN 0.581 nan 8.280 nan 0.000 0.581 131 G N -0.419 108.431 108.800 0.083 0.000 2.667 131 G HA2 0.066 4.028 3.960 0.002 0.000 0.250 131 G HA3 0.066 4.028 3.960 0.002 0.000 0.250 131 G C 0.979 175.923 174.900 0.072 0.000 1.212 131 G CA 0.058 45.186 45.100 0.047 0.000 0.874 131 G HN 0.545 nan 8.290 nan 0.000 0.561 132 S N -0.771 114.955 115.700 0.043 0.000 2.353 132 S HA -0.155 4.316 4.470 0.002 0.000 0.222 132 S C 2.676 177.326 174.600 0.083 0.000 1.035 132 S CA 2.120 60.346 58.200 0.043 0.000 1.025 132 S CB -0.463 62.749 63.200 0.020 0.000 0.902 132 S HN 0.718 nan 8.310 nan 0.000 0.440 133 T N -0.207 114.390 114.554 0.072 0.000 2.929 133 T HA 0.155 4.506 4.350 0.002 0.000 0.271 133 T C 1.534 176.331 174.700 0.162 0.000 1.085 133 T CA 1.272 63.422 62.100 0.083 0.000 1.125 133 T CB -0.357 68.532 68.868 0.036 0.000 0.874 133 T HN 0.665 nan 8.240 nan 0.000 0.494 134 G N 1.001 109.938 108.800 0.229 0.000 2.336 134 G HA2 -0.144 3.817 3.960 0.002 0.000 0.194 134 G HA3 -0.144 3.817 3.960 0.002 0.000 0.194 134 G C -0.392 174.730 174.900 0.370 0.000 0.999 134 G CA -0.303 45.063 45.100 0.444 0.000 0.669 134 G HN 0.537 nan 8.290 nan 0.000 0.482 135 D N 0.781 121.287 120.400 0.176 0.000 2.400 135 D HA 0.447 5.088 4.640 0.002 0.000 0.238 135 D C 0.976 177.334 176.300 0.096 0.000 1.157 135 D CA 0.138 54.200 54.000 0.103 0.000 0.889 135 D CB 1.006 41.800 40.800 -0.009 0.000 1.199 135 D HN 0.364 nan 8.370 nan 0.000 0.436 136 I N 1.903 122.468 120.570 -0.007 0.000 2.588 136 I HA 0.050 4.221 4.170 0.002 0.000 0.283 136 I C 0.000 175.889 176.117 -0.381 0.000 1.119 136 I CA -0.072 61.016 61.300 -0.352 0.000 1.419 136 I CB 0.410 38.094 38.000 -0.526 0.000 1.394 136 I HN 0.150 nan 8.210 nan 0.000 0.562 137 I N 7.017 127.379 120.570 -0.347 0.000 2.328 137 I HA 0.253 4.424 4.170 0.002 0.000 0.287 137 I C -0.212 175.813 176.117 -0.153 0.000 1.012 137 I CA -0.104 61.060 61.300 -0.226 0.000 1.195 137 I CB 0.271 38.192 38.000 -0.132 0.000 1.350 137 I HN 0.425 nan 8.210 nan 0.000 0.464 138 F N 6.663 126.254 119.950 -0.599 0.000 2.404 138 F HA 0.216 4.744 4.527 0.002 0.000 0.359 138 F C 0.272 175.681 175.800 -0.651 0.000 1.134 138 F CA -0.910 56.400 58.000 -1.150 0.000 1.160 138 F CB 1.259 39.162 39.000 -1.828 0.000 1.186 138 F HN 0.294 nan 8.300 nan 0.000 0.526 139 L N 4.729 125.937 121.223 -0.024 0.000 2.264 139 L HA 0.594 4.935 4.340 0.002 0.000 0.287 139 L C 0.108 176.973 176.870 -0.008 0.000 1.039 139 L CA 0.057 54.936 54.840 0.066 0.000 0.829 139 L CB 0.626 42.743 42.059 0.097 0.000 1.211 139 L HN 0.706 nan 8.230 nan 0.000 0.427 140 G N 2.328 110.927 108.800 -0.335 0.000 3.110 140 G HA2 -0.057 3.904 3.960 0.002 0.000 0.506 140 G HA3 -0.057 3.904 3.960 0.002 0.000 0.506 140 G C -0.317 174.310 174.900 -0.455 0.000 1.077 140 G CA -0.027 44.336 45.100 -1.228 0.000 0.960 140 G HN 0.910 nan 8.290 nan 0.000 0.434 141 T N 1.034 115.528 114.554 -0.100 0.000 2.804 141 T HA 0.796 5.147 4.350 0.002 0.000 0.290 141 T C 0.373 175.134 174.700 0.103 0.000 1.099 141 T CA -0.651 61.498 62.100 0.081 0.000 1.011 141 T CB 1.251 70.324 68.868 0.342 0.000 1.291 141 T HN 0.692 nan 8.240 nan 0.000 0.523 142 R N 0.594 121.265 120.500 0.286 0.000 2.643 142 R HA 0.507 4.848 4.340 0.002 0.000 0.272 142 R C 1.486 177.926 176.300 0.233 0.000 0.995 142 R CA -0.634 55.574 56.100 0.179 0.000 1.032 142 R CB 1.001 31.312 30.300 0.019 0.000 1.126 142 R HN 0.636 nan 8.270 nan 0.000 0.505 143 S N 1.438 117.317 115.700 0.299 0.000 2.374 143 S HA -0.195 4.276 4.470 0.002 0.000 0.227 143 S C 1.232 175.867 174.600 0.059 0.000 1.037 143 S CA 1.839 60.155 58.200 0.192 0.000 1.024 143 S CB -0.114 63.183 63.200 0.162 0.000 0.861 143 S HN 0.556 nan 8.310 nan 0.000 0.456 144 E N -0.030 120.136 120.200 -0.057 0.000 2.285 144 E HA -0.019 4.332 4.350 0.002 0.000 0.194 144 E C 1.239 177.809 176.600 -0.049 0.000 0.997 144 E CA 0.728 57.062 56.400 -0.110 0.000 0.845 144 E CB -0.280 29.295 29.700 -0.208 0.000 0.782 144 E HN 0.597 nan 8.360 nan 0.000 0.491 145 Y N 0.347 120.722 120.300 0.126 0.000 2.490 145 Y HA 0.165 4.716 4.550 0.002 0.000 0.285 145 Y C 1.728 177.591 175.900 -0.062 0.000 1.117 145 Y CA -0.220 57.930 58.100 0.084 0.000 1.262 145 Y CB -0.462 38.186 38.460 0.314 0.000 1.043 145 Y HN -0.030 nan 8.280 nan 0.000 0.553 146 L N -0.312 121.009 121.223 0.163 0.000 1.978 146 L HA -0.326 4.015 4.340 0.002 0.000 0.218 146 L C 2.619 179.507 176.870 0.030 0.000 1.075 146 L CA 2.041 56.950 54.840 0.115 0.000 0.767 146 L CB -0.615 41.491 42.059 0.079 0.000 0.890 146 L HN 0.165 nan 8.230 nan 0.000 0.434 147 Q N -0.008 119.783 119.800 -0.014 0.000 2.016 147 Q HA -0.122 4.220 4.340 0.002 0.000 0.200 147 Q C -0.453 175.484 176.000 -0.105 0.000 0.978 147 Q CA 1.830 57.628 55.803 -0.007 0.000 0.833 147 Q CB -1.243 27.485 28.738 -0.016 0.000 0.895 147 Q HN 0.209 nan 8.270 nan 0.000 0.427 148 P HA -0.170 nan 4.420 nan 0.000 0.216 148 P C 1.308 178.204 177.300 -0.673 0.000 1.150 148 P CA 1.275 64.035 63.100 -0.566 0.000 0.843 148 P CB -0.297 30.764 31.700 -1.065 0.000 0.787 149 C N -1.315 117.564 119.300 -0.701 0.000 2.413 149 C HA -0.199 4.262 4.460 0.002 0.000 0.278 149 C C 2.456 177.470 174.990 0.040 0.000 1.224 149 C CA 0.764 59.597 59.018 -0.308 0.000 1.732 149 C CB -2.090 25.675 27.740 0.042 0.000 2.050 149 C HN 0.165 nan 8.230 nan 0.000 0.463 150 F N 1.975 121.881 119.950 -0.073 0.000 2.120 150 F HA -0.138 4.390 4.527 0.002 0.000 0.300 150 F C 2.233 178.011 175.800 -0.037 0.000 1.095 150 F CA 2.338 60.318 58.000 -0.033 0.000 1.249 150 F CB -0.854 38.100 39.000 -0.077 0.000 0.995 150 F HN 0.443 nan 8.300 nan 0.000 0.480 151 E N -0.368 119.693 120.200 -0.232 0.000 2.072 151 E HA -0.203 4.148 4.350 0.002 0.000 0.191 151 E C 1.860 178.370 176.600 -0.149 0.000 0.985 151 E CA 1.342 57.561 56.400 -0.301 0.000 0.801 151 E CB -0.258 29.328 29.700 -0.190 0.000 0.750 151 E HN 0.439 nan 8.360 nan 0.000 0.452 152 D N 0.850 121.229 120.400 -0.035 0.000 2.123 152 D HA -0.089 4.552 4.640 0.002 0.000 0.200 152 D C 2.160 178.530 176.300 0.118 0.000 0.976 152 D CA 0.558 54.607 54.000 0.082 0.000 0.831 152 D CB -0.212 40.712 40.800 0.207 0.000 0.974 152 D HN 0.111 nan 8.370 nan 0.000 0.469 153 L N 0.733 122.045 121.223 0.148 0.000 1.990 153 L HA -0.171 4.171 4.340 0.002 0.000 0.213 153 L C 2.562 179.531 176.870 0.166 0.000 1.072 153 L CA 1.736 56.707 54.840 0.218 0.000 0.755 153 L CB -0.859 41.368 42.059 0.281 0.000 0.889 153 L HN 0.123 nan 8.230 nan 0.000 0.432 154 G N -0.757 108.058 108.800 0.024 0.000 2.422 154 G HA2 -0.248 3.714 3.960 0.002 0.000 0.218 154 G HA3 -0.248 3.714 3.960 0.002 0.000 0.218 154 G C 1.270 176.168 174.900 -0.003 0.000 1.146 154 G CA 0.531 45.613 45.100 -0.030 0.000 0.769 154 G HN 0.308 nan 8.290 nan 0.000 0.547 155 N N 0.182 118.880 118.700 -0.004 0.000 2.449 155 N HA 0.148 4.889 4.740 0.002 0.000 0.191 155 N C 0.703 176.255 175.510 0.070 0.000 1.161 155 N CA -0.102 52.960 53.050 0.021 0.000 0.863 155 N CB -0.008 38.485 38.487 0.009 0.000 0.980 155 N HN 0.276 nan 8.380 nan 0.000 0.458 156 L N 0.819 122.110 121.223 0.113 0.000 2.483 156 L HA -0.038 4.303 4.340 0.002 0.000 0.275 156 L C 2.021 178.962 176.870 0.118 0.000 1.220 156 L CA 0.047 54.976 54.840 0.148 0.000 0.833 156 L CB 0.695 42.896 42.059 0.237 0.000 1.102 156 L HN 0.182 nan 8.230 nan 0.000 0.490 157 E N 2.288 122.557 120.200 0.116 0.000 2.038 157 E HA -0.155 4.196 4.350 0.002 0.000 0.195 157 E C 0.310 176.966 176.600 0.094 0.000 1.000 157 E CA 1.224 57.679 56.400 0.092 0.000 0.803 157 E CB 0.102 29.855 29.700 0.088 0.000 0.750 157 E HN 0.480 nan 8.360 nan 0.000 0.448 158 I N 2.725 123.379 120.570 0.141 0.000 2.330 158 I HA 0.282 4.453 4.170 0.002 0.000 0.286 158 I C -2.332 173.893 176.117 0.179 0.000 1.025 158 I CA -2.297 59.075 61.300 0.120 0.000 1.197 158 I CB 1.461 39.552 38.000 0.152 0.000 1.358 158 I HN 0.061 nan 8.210 nan 0.000 0.467 159 P HA 0.454 nan 4.420 nan 0.000 0.296 159 P C -1.167 176.127 177.300 -0.009 0.000 1.301 159 P CA -0.524 62.658 63.100 0.137 0.000 0.862 159 P CB 1.102 32.850 31.700 0.080 0.000 1.046 160 F N 0.875 120.903 119.950 0.131 0.000 2.495 160 F HA 0.423 4.951 4.527 0.002 0.000 0.327 160 F C 0.739 176.636 175.800 0.161 0.000 1.103 160 F CA -0.241 57.839 58.000 0.133 0.000 0.949 160 F CB 1.518 40.588 39.000 0.117 0.000 1.142 160 F HN 0.186 nan 8.300 nan 0.000 0.457 161 D N 1.607 122.197 120.400 0.316 0.000 2.326 161 D HA 0.402 5.043 4.640 0.002 0.000 0.251 161 D C -0.338 176.133 176.300 0.285 0.000 1.023 161 D CA -0.428 53.788 54.000 0.361 0.000 0.966 161 D CB 1.351 42.347 40.800 0.327 0.000 1.156 161 D HN 0.164 nan 8.370 nan 0.000 0.494 162 I N 1.556 122.292 120.570 0.278 0.000 2.588 162 I HA 0.245 4.416 4.170 0.002 0.000 0.283 162 I C 1.436 177.590 176.117 0.061 0.000 1.119 162 I CA -0.246 61.112 61.300 0.098 0.000 1.419 162 I CB 0.231 38.233 38.000 0.002 0.000 1.394 162 I HN 0.314 nan 8.210 nan 0.000 0.562 163 G N 4.016 112.797 108.800 -0.032 0.000 2.508 163 G HA2 0.511 4.472 3.960 0.002 0.000 0.278 163 G HA3 0.511 4.472 3.960 0.002 0.000 0.278 163 G C 0.029 174.851 174.900 -0.130 0.000 1.389 163 G CA -0.435 44.614 45.100 -0.084 0.000 1.050 163 G HN 0.806 nan 8.290 nan 0.000 0.522 164 G N -1.027 107.693 108.800 -0.133 0.000 2.389 164 G HA2 0.574 4.535 3.960 0.002 0.000 0.328 164 G HA3 0.574 4.535 3.960 0.002 0.000 0.328 164 G C -0.291 174.556 174.900 -0.089 0.000 1.133 164 G CA 0.531 45.547 45.100 -0.140 0.000 0.891 164 G HN 1.405 nan 8.290 nan 0.000 0.485 165 S N -0.093 115.557 115.700 -0.083 0.000 2.588 165 S HA 0.893 5.364 4.470 0.002 0.000 0.269 165 S C 0.234 174.814 174.600 -0.033 0.000 1.157 165 S CA 0.333 58.505 58.200 -0.047 0.000 0.824 165 S CB 1.444 64.616 63.200 -0.046 0.000 1.126 165 S HN 2.618 nan 8.310 nan 0.000 0.464 166 G N 1.145 109.951 108.800 0.010 0.000 2.527 166 G HA2 -0.086 3.875 3.960 0.002 0.000 0.227 166 G HA3 -0.086 3.875 3.960 0.002 0.000 0.227 166 G C -0.113 174.841 174.900 0.091 0.000 1.291 166 G CA -0.251 44.873 45.100 0.039 0.000 0.904 166 G HN 1.695 nan 8.290 nan 0.000 0.577 167 S N 2.564 118.316 115.700 0.087 0.000 3.700 167 S HA 0.494 4.965 4.470 0.002 0.000 0.192 167 S C -0.073 174.554 174.600 0.044 0.000 1.430 167 S CA 0.495 58.791 58.200 0.159 0.000 0.999 167 S CB -0.223 63.059 63.200 0.136 0.000 1.411 167 S HN 0.860 nan 8.310 nan 0.000 0.491 168 D N 0.217 120.636 120.400 0.031 0.000 2.781 168 D HA 0.325 4.966 4.640 0.002 0.000 0.295 168 D C -0.554 175.749 176.300 0.005 0.000 1.143 168 D CA -0.984 52.882 54.000 -0.223 0.000 1.076 168 D CB 0.154 40.784 40.800 -0.284 0.000 1.444 168 D HN 0.137 nan 8.370 nan 0.000 0.567 169 L N 0.730 121.823 121.223 -0.216 0.000 2.313 169 L HA 0.359 4.701 4.340 0.002 0.000 0.282 169 L C 0.017 176.882 176.870 -0.009 0.000 1.092 169 L CA -0.204 54.673 54.840 0.062 0.000 0.831 169 L CB 0.072 42.086 42.059 -0.076 0.000 1.159 169 L HN 0.248 nan 8.230 nan 0.000 0.442 170 R N 2.713 123.253 120.500 0.066 0.000 2.637 170 R HA 0.246 4.587 4.340 0.002 0.000 0.269 170 R C -0.128 176.164 176.300 -0.013 0.000 1.089 170 R CA -0.486 55.613 56.100 -0.002 0.000 1.177 170 R CB -0.112 30.192 30.300 0.005 0.000 1.091 170 R HN 0.661 nan 8.270 nan 0.000 0.540 171 T N 4.720 119.248 114.554 -0.043 0.000 2.704 171 T HA 0.041 4.393 4.350 0.002 0.000 0.271 171 T C -2.073 172.617 174.700 -0.016 0.000 1.000 171 T CA -0.517 61.557 62.100 -0.043 0.000 1.216 171 T CB -0.171 68.673 68.868 -0.041 0.000 0.961 171 T HN 0.250 nan 8.240 nan 0.000 0.515 172 P HA 0.236 nan 4.420 nan 0.000 0.269 172 P C -0.351 176.915 177.300 -0.055 0.000 1.215 172 P CA -0.350 62.751 63.100 0.002 0.000 0.780 172 P CB 0.624 32.338 31.700 0.024 0.000 0.898 173 S N 0.029 115.694 115.700 -0.058 0.000 2.685 173 S HA 0.926 5.398 4.470 0.002 0.000 0.282 173 S C -1.441 173.082 174.600 -0.129 0.000 1.159 173 S CA -0.861 57.235 58.200 -0.174 0.000 0.833 173 S CB 1.834 64.943 63.200 -0.153 0.000 1.151 173 S HN 0.572 nan 8.310 nan 0.000 0.485 174 A N 0.280 122.957 122.820 -0.238 0.000 2.547 174 A HA 0.663 4.984 4.320 0.002 0.000 0.297 174 A C 0.229 177.775 177.584 -0.064 0.000 1.056 174 A CA -0.510 51.463 52.037 -0.107 0.000 0.688 174 A CB 0.187 19.130 19.000 -0.095 0.000 1.282 174 A HN 2.118 nan 8.150 nan 0.000 0.400 175 C N 2.121 121.452 119.300 0.052 0.000 2.801 175 C HA 0.294 4.755 4.460 0.002 0.000 0.376 175 C C 2.243 177.299 174.990 0.110 0.000 1.323 175 C CA 0.283 59.373 59.018 0.121 0.000 2.170 175 C CB -0.754 27.041 27.740 0.091 0.000 2.650 175 C HN 1.210 nan 8.230 nan 0.000 0.736 176 M N 1.796 121.499 119.600 0.171 0.000 2.202 176 M HA 0.152 4.633 4.480 0.002 0.000 0.262 176 M C 1.279 177.672 176.300 0.155 0.000 1.063 176 M CA 1.980 57.431 55.300 0.253 0.000 1.097 176 M CB -1.758 30.981 32.600 0.232 0.000 1.382 176 M HN 1.485 nan 8.290 nan 0.000 0.413 177 G N 2.126 110.958 108.800 0.053 0.000 2.632 177 G HA2 -0.301 3.660 3.960 0.002 0.000 0.322 177 G HA3 -0.301 3.660 3.960 0.002 0.000 0.322 177 G C -1.712 173.177 174.900 -0.018 0.000 1.326 177 G CA 0.432 45.514 45.100 -0.030 0.000 0.986 177 G HN 0.467 nan 8.290 nan 0.000 0.541 178 P HA 0.142 nan 4.420 nan 0.000 0.239 178 P C 1.452 178.723 177.300 -0.048 0.000 1.184 178 P CA 1.776 64.852 63.100 -0.040 0.000 0.760 178 P CB -0.334 31.341 31.700 -0.042 0.000 0.884 179 A N -0.285 122.502 122.820 -0.054 0.000 1.929 179 A HA -0.023 4.299 4.320 0.002 0.000 0.216 179 A C 2.052 179.642 177.584 0.010 0.000 1.176 179 A CA 1.282 53.264 52.037 -0.092 0.000 0.628 179 A CB -0.854 18.002 19.000 -0.240 0.000 0.816 179 A HN 0.257 nan 8.150 nan 0.000 0.444 180 L N -3.001 118.256 121.223 0.058 0.000 3.017 180 L HA 0.222 4.563 4.340 0.002 0.000 0.265 180 L C 0.175 177.036 176.870 -0.015 0.000 1.128 180 L CA -0.286 54.584 54.840 0.049 0.000 0.984 180 L CB 1.093 43.218 42.059 0.110 0.000 1.464 180 L HN 0.313 nan 8.230 nan 0.000 0.556 181 C N 2.075 121.360 119.300 -0.025 0.000 2.281 181 C HA 0.235 4.696 4.460 0.002 0.000 0.325 181 C C 1.591 176.541 174.990 -0.067 0.000 1.282 181 C CA -0.590 58.373 59.018 -0.090 0.000 1.640 181 C CB 0.542 28.244 27.740 -0.062 0.000 2.288 181 C HN 0.468 nan 8.230 nan 0.000 0.507 182 E N 3.780 123.897 120.200 -0.138 0.000 2.494 182 E HA -0.045 4.306 4.350 0.002 0.000 0.193 182 E C 0.360 177.092 176.600 0.220 0.000 1.074 182 E CA 0.600 56.998 56.400 -0.002 0.000 0.867 182 E CB -0.175 29.514 29.700 -0.019 0.000 0.924 182 E HN 0.717 nan 8.360 nan 0.000 0.502 183 F N 1.330 121.280 119.950 -0.000 0.000 2.731 183 F HA 0.400 4.928 4.527 0.002 0.000 0.298 183 F C 1.251 177.062 175.800 0.019 0.000 1.106 183 F CA -1.374 56.630 58.000 0.005 0.000 1.329 183 F CB -0.675 38.346 39.000 0.035 0.000 1.100 183 F HN -0.062 nan 8.300 nan 0.000 0.592 184 A N -0.120 122.800 122.820 0.167 0.000 2.563 184 A HA -0.004 4.318 4.320 0.002 0.000 0.256 184 A C 1.170 178.805 177.584 0.086 0.000 1.056 184 A CA 0.230 52.304 52.037 0.060 0.000 0.775 184 A CB -0.522 18.468 19.000 -0.017 0.000 0.973 184 A HN 0.496 nan 8.150 nan 0.000 0.516 185 C N 1.917 121.289 119.300 0.120 0.000 2.673 185 C HA 0.410 4.871 4.460 0.002 0.000 0.264 185 C C 0.409 175.582 174.990 0.306 0.000 1.304 185 C CA 0.762 59.926 59.018 0.243 0.000 1.727 185 C CB -2.285 25.677 27.740 0.371 0.000 1.932 185 C HN 0.875 nan 8.230 nan 0.000 0.563 186 Y N -2.636 117.726 120.300 0.102 0.000 2.741 186 Y HA 0.475 5.026 4.550 0.002 0.000 0.339 186 Y C -1.311 174.630 175.900 0.068 0.000 1.226 186 Y CA -1.330 56.821 58.100 0.085 0.000 1.072 186 Y CB 0.067 38.571 38.460 0.072 0.000 1.331 186 Y HN -0.174 nan 8.280 nan 0.000 0.453 187 D N 1.794 122.276 120.400 0.136 0.000 2.453 187 D HA 0.142 4.783 4.640 0.002 0.000 0.223 187 D C 1.141 177.429 176.300 -0.020 0.000 1.183 187 D CA 0.700 54.707 54.000 0.012 0.000 0.933 187 D CB 1.146 42.007 40.800 0.101 0.000 1.038 187 D HN 0.793 nan 8.370 nan 0.000 0.513 188 T N 1.130 115.513 114.554 -0.286 0.000 2.833 188 T HA -0.133 4.219 4.350 0.002 0.000 0.269 188 T C 2.148 176.825 174.700 -0.038 0.000 1.054 188 T CA 0.580 62.569 62.100 -0.186 0.000 1.135 188 T CB -0.128 68.584 68.868 -0.261 0.000 0.869 188 T HN 0.366 nan 8.240 nan 0.000 0.466 189 L N 0.367 121.560 121.223 -0.049 0.000 2.072 189 L HA 0.053 4.395 4.340 0.002 0.000 0.205 189 L C 3.026 179.904 176.870 0.013 0.000 1.079 189 L CA 1.530 56.346 54.840 -0.039 0.000 0.752 189 L CB -0.619 41.388 42.059 -0.086 0.000 0.906 189 L HN 0.257 nan 8.230 nan 0.000 0.436 190 E N 0.905 121.133 120.200 0.047 0.000 2.051 190 E HA -0.242 4.109 4.350 0.002 0.000 0.192 190 E C 2.012 178.696 176.600 0.139 0.000 0.991 190 E CA 1.196 57.677 56.400 0.134 0.000 0.799 190 E CB -0.249 29.572 29.700 0.202 0.000 0.748 190 E HN 0.231 nan 8.360 nan 0.000 0.449 191 L N 0.185 121.405 121.223 -0.005 0.000 2.017 191 L HA -0.160 4.181 4.340 0.002 0.000 0.208 191 L C 2.481 179.283 176.870 -0.113 0.000 1.073 191 L CA 2.129 56.785 54.840 -0.307 0.000 0.745 191 L CB -1.162 40.706 42.059 -0.319 0.000 0.894 191 L HN 0.449 nan 8.230 nan 0.000 0.432 192 C N -1.101 118.187 119.300 -0.019 0.000 2.413 192 C HA -0.263 4.199 4.460 0.002 0.000 0.278 192 C C 2.764 177.768 174.990 0.024 0.000 1.224 192 C CA 1.268 60.283 59.018 -0.005 0.000 1.732 192 C CB -1.219 26.501 27.740 -0.033 0.000 2.050 192 C HN 0.711 nan 8.230 nan 0.000 0.463 193 Y N 1.560 121.825 120.300 -0.058 0.000 2.128 193 Y HA -0.135 4.416 4.550 0.002 0.000 0.284 193 Y C 2.367 178.258 175.900 -0.016 0.000 1.154 193 Y CA 2.449 60.521 58.100 -0.047 0.000 1.149 193 Y CB -0.809 37.620 38.460 -0.051 0.000 0.976 193 Y HN 0.463 nan 8.280 nan 0.000 0.505 194 D N 0.096 120.524 120.400 0.048 0.000 2.123 194 D HA -0.215 4.426 4.640 0.002 0.000 0.196 194 D C 2.230 178.479 176.300 -0.085 0.000 0.992 194 D CA 1.685 55.688 54.000 0.005 0.000 0.833 194 D CB -0.197 40.760 40.800 0.261 0.000 0.954 194 D HN 0.487 nan 8.370 nan 0.000 0.455 195 L N 0.344 121.545 121.223 -0.036 0.000 1.994 195 L HA -0.173 4.168 4.340 0.002 0.000 0.208 195 L C 2.777 179.654 176.870 0.012 0.000 1.071 195 L CA 1.522 56.383 54.840 0.036 0.000 0.745 195 L CB -0.792 41.323 42.059 0.094 0.000 0.892 195 L HN 0.068 nan 8.230 nan 0.000 0.431 196 T N -0.341 114.172 114.554 -0.068 0.000 2.685 196 T HA -0.246 4.105 4.350 0.002 0.000 0.268 196 T C 1.916 176.492 174.700 -0.207 0.000 1.034 196 T CA 1.487 63.511 62.100 -0.126 0.000 1.149 196 T CB -0.128 68.649 68.868 -0.152 0.000 0.860 196 T HN 0.146 nan 8.240 nan 0.000 0.449 197 M N 1.097 120.495 119.600 -0.337 0.000 2.123 197 M HA -0.002 4.480 4.480 0.002 0.000 0.263 197 M C 2.656 178.810 176.300 -0.244 0.000 1.069 197 M CA 1.419 56.520 55.300 -0.332 0.000 1.133 197 M CB -1.928 30.387 32.600 -0.475 0.000 1.356 197 M HN 0.210 nan 8.290 nan 0.000 0.415 198 T N -0.200 114.174 114.554 -0.300 0.000 2.759 198 T HA -0.167 4.184 4.350 0.002 0.000 0.269 198 T C 0.822 175.201 174.700 -0.535 0.000 1.042 198 T CA 1.337 63.157 62.100 -0.467 0.000 1.140 198 T CB -0.378 68.077 68.868 -0.688 0.000 0.864 198 T HN 0.386 nan 8.240 nan 0.000 0.455 199 Y N 1.179 121.470 120.300 -0.014 0.000 2.833 199 Y HA 0.313 4.865 4.550 0.002 0.000 0.339 199 Y C 1.919 177.731 175.900 -0.146 0.000 1.032 199 Y CA -0.854 57.230 58.100 -0.027 0.000 1.450 199 Y CB 0.066 38.568 38.460 0.070 0.000 1.296 199 Y HN -0.003 nan 8.280 nan 0.000 0.535 200 Q N 0.676 120.436 119.800 -0.066 0.000 2.096 200 Q HA -0.243 4.099 4.340 0.002 0.000 0.204 200 Q C 1.512 177.422 176.000 -0.149 0.000 0.982 200 Q CA 1.999 57.716 55.803 -0.143 0.000 0.850 200 Q CB -0.116 28.612 28.738 -0.016 0.000 0.901 200 Q HN 0.637 nan 8.270 nan 0.000 0.422 201 D N 0.247 120.616 120.400 -0.052 0.000 2.149 201 D HA -0.171 4.470 4.640 0.002 0.000 0.198 201 D C 1.411 177.579 176.300 -0.221 0.000 0.990 201 D CA 1.254 55.213 54.000 -0.068 0.000 0.839 201 D CB 0.214 40.998 40.800 -0.028 0.000 0.948 201 D HN 0.152 nan 8.370 nan 0.000 0.460 202 E N -0.335 119.693 120.200 -0.288 0.000 2.152 202 E HA -0.015 4.336 4.350 0.002 0.000 0.192 202 E C 1.954 178.183 176.600 -0.619 0.000 0.983 202 E CA 0.253 56.289 56.400 -0.607 0.000 0.818 202 E CB -0.182 29.088 29.700 -0.716 0.000 0.758 202 E HN 0.369 nan 8.360 nan 0.000 0.467 203 L N 0.064 121.012 121.223 -0.457 0.000 2.072 203 L HA -0.133 4.208 4.340 0.002 0.000 0.205 203 L C 1.911 178.484 176.870 -0.495 0.000 1.079 203 L CA 1.385 55.942 54.840 -0.471 0.000 0.752 203 L CB -0.039 41.723 42.059 -0.495 0.000 0.906 203 L HN 0.232 nan 8.230 nan 0.000 0.436 204 H N 0.100 118.929 119.070 -0.400 0.000 2.470 204 H HA 0.148 4.706 4.556 0.002 0.000 0.289 204 H C 0.417 175.549 175.328 -0.325 0.000 1.033 204 H CA 0.608 56.340 56.048 -0.526 0.000 1.331 204 H CB 0.190 29.474 29.762 -0.797 0.000 1.414 204 H HN 0.289 nan 8.280 nan 0.000 0.545 205 R N 1.090 121.481 120.500 -0.181 0.000 2.443 205 R HA 0.258 4.600 4.340 0.002 0.000 0.287 205 R C -2.740 173.385 176.300 -0.291 0.000 1.425 205 R CA -1.831 54.168 56.100 -0.168 0.000 1.300 205 R CB 1.415 31.647 30.300 -0.112 0.000 1.129 205 R HN 0.013 nan 8.270 nan 0.000 0.577 206 P HA -0.027 nan 4.420 nan 0.000 0.260 206 P C 0.110 177.224 177.300 -0.310 0.000 1.185 206 P CA 0.502 63.417 63.100 -0.309 0.000 0.763 206 P CB 0.644 32.249 31.700 -0.158 0.000 0.776 207 M N 0.491 119.804 119.600 -0.479 0.000 2.268 207 M HA 0.170 4.651 4.480 0.002 0.000 0.355 207 M C -0.589 175.597 176.300 -0.189 0.000 0.938 207 M CA 0.210 55.308 55.300 -0.337 0.000 1.025 207 M CB 0.261 32.639 32.600 -0.370 0.000 1.773 207 M HN 0.321 nan 8.290 nan 0.000 0.613 208 W N 1.385 122.523 121.300 -0.270 0.000 2.481 208 W HA 0.405 5.066 4.660 0.002 0.000 0.369 208 W C -1.702 174.536 176.519 -0.469 0.000 1.235 208 W CA -1.828 55.225 57.345 -0.487 0.000 1.344 208 W CB -0.785 28.287 29.460 -0.647 0.000 1.360 208 W HN -0.146 nan 8.180 nan 0.000 0.658 209 P HA -0.109 nan 4.420 nan 0.000 0.226 209 P C -0.373 176.912 177.300 -0.024 0.000 1.153 209 P CA 1.834 64.752 63.100 -0.304 0.000 0.777 209 P CB 0.374 31.767 31.700 -0.511 0.000 0.794 210 Y N -1.431 118.846 120.300 -0.037 0.000 2.952 210 Y HA 0.204 4.755 4.550 0.002 0.000 0.346 210 Y C -0.916 175.260 175.900 0.460 0.000 1.388 210 Y CA -2.249 55.984 58.100 0.221 0.000 1.097 210 Y CB 0.449 39.092 38.460 0.306 0.000 1.732 210 Y HN -0.358 nan 8.280 nan 0.000 0.431 211 K N 1.541 122.193 120.400 0.420 0.000 2.258 211 K HA 0.516 4.837 4.320 0.002 0.000 0.264 211 K C -1.530 175.283 176.600 0.355 0.000 1.007 211 K CA -0.075 56.363 56.287 0.253 0.000 0.941 211 K CB 1.212 33.670 32.500 -0.070 0.000 0.966 211 K HN 0.420 nan 8.250 nan 0.000 0.480 212 F N 0.990 121.053 119.950 0.188 0.000 2.573 212 F HA 0.380 4.908 4.527 0.002 0.000 0.316 212 F C -1.298 174.537 175.800 0.059 0.000 1.148 212 F CA -0.717 57.324 58.000 0.069 0.000 0.940 212 F CB 2.085 41.170 39.000 0.142 0.000 1.214 212 F HN 0.510 nan 8.300 nan 0.000 0.448 213 K N 6.734 126.969 120.400 -0.275 0.000 2.259 213 K HA 0.713 5.034 4.320 0.002 0.000 0.252 213 K C -1.312 175.204 176.600 -0.140 0.000 0.936 213 K CA -0.689 55.523 56.287 -0.124 0.000 0.810 213 K CB 2.676 35.097 32.500 -0.131 0.000 1.143 213 K HN 0.514 nan 8.250 nan 0.000 0.427 214 I N 2.319 122.915 120.570 0.044 0.000 2.436 214 I HA 0.358 4.529 4.170 0.002 0.000 0.289 214 I C -0.689 175.469 176.117 0.068 0.000 1.010 214 I CA -0.767 60.600 61.300 0.112 0.000 1.098 214 I CB 1.769 39.887 38.000 0.196 0.000 1.266 214 I HN 0.362 nan 8.210 nan 0.000 0.434 215 K N 4.793 125.229 120.400 0.060 0.000 2.422 215 K HA 0.632 4.953 4.320 0.002 0.000 0.251 215 K C -1.612 175.029 176.600 0.068 0.000 0.933 215 K CA -0.606 55.710 56.287 0.048 0.000 0.798 215 K CB 2.467 34.986 32.500 0.031 0.000 1.238 215 K HN 0.531 nan 8.250 nan 0.000 0.428 216 C N 2.640 121.986 119.300 0.077 0.000 2.291 216 C HA 0.616 5.078 4.460 0.002 0.000 0.322 216 C C 0.110 175.173 174.990 0.122 0.000 1.205 216 C CA -0.883 58.219 59.018 0.141 0.000 1.495 216 C CB -0.055 27.780 27.740 0.158 0.000 2.127 216 C HN 0.791 nan 8.230 nan 0.000 0.452 217 A N 2.244 125.155 122.820 0.151 0.000 2.292 217 A HA 0.634 4.955 4.320 0.002 0.000 0.319 217 A C 1.254 178.889 177.584 0.086 0.000 1.206 217 A CA 0.154 52.252 52.037 0.102 0.000 0.835 217 A CB 0.615 19.672 19.000 0.096 0.000 1.164 217 A HN 1.070 nan 8.150 nan 0.000 0.505 218 G N 0.524 109.302 108.800 -0.037 0.000 2.448 218 G HA2 0.086 4.047 3.960 0.002 0.000 0.219 218 G HA3 0.086 4.047 3.960 0.002 0.000 0.219 218 G C 0.796 175.748 174.900 0.086 0.000 1.127 218 G CA 1.601 46.625 45.100 -0.127 0.000 0.766 218 G HN 1.903 nan 8.290 nan 0.000 0.552 219 C N -4.457 114.936 119.300 0.154 0.000 3.284 219 C HA 0.613 5.074 4.460 0.002 0.000 0.348 219 C C -2.655 172.431 174.990 0.160 0.000 1.448 219 C CA -1.119 58.025 59.018 0.210 0.000 1.223 219 C CB 1.181 29.078 27.740 0.262 0.000 1.588 219 C HN -0.016 nan 8.230 nan 0.000 0.451 220 P HA 0.142 nan 4.420 nan 0.000 0.253 220 P C 0.706 178.055 177.300 0.081 0.000 1.281 220 P CA 0.777 63.922 63.100 0.075 0.000 0.792 220 P CB -0.218 31.492 31.700 0.017 0.000 1.193 221 N N 0.126 118.897 118.700 0.118 0.000 2.550 221 N HA -0.091 4.650 4.740 0.002 0.000 0.186 221 N C 0.300 175.866 175.510 0.093 0.000 1.110 221 N CA 0.714 53.834 53.050 0.117 0.000 0.912 221 N CB -0.793 37.796 38.487 0.169 0.000 0.968 221 N HN 0.045 nan 8.380 nan 0.000 0.448 222 D N -0.523 119.929 120.400 0.086 0.000 2.704 222 D HA -0.195 4.446 4.640 0.002 0.000 0.232 222 D C 0.187 176.530 176.300 0.072 0.000 1.183 222 D CA 0.137 54.178 54.000 0.069 0.000 0.647 222 D CB -1.406 39.420 40.800 0.043 0.000 1.013 222 D HN 0.242 nan 8.370 nan 0.000 0.415 223 C N -0.184 119.169 119.300 0.088 0.000 2.485 223 C HA -0.002 4.459 4.460 0.002 0.000 0.283 223 C C 2.164 177.216 174.990 0.102 0.000 1.478 223 C CA 0.652 59.724 59.018 0.090 0.000 1.741 223 C CB -1.299 26.500 27.740 0.098 0.000 1.675 223 C HN 0.548 nan 8.230 nan 0.000 0.573 224 V N -3.048 116.929 119.914 0.105 0.000 3.176 224 V HA 0.592 4.713 4.120 0.002 0.000 0.332 224 V C 1.079 177.224 176.094 0.084 0.000 1.414 224 V CA 0.292 62.670 62.300 0.130 0.000 1.133 224 V CB -1.208 30.715 31.823 0.166 0.000 1.088 224 V HN 0.417 nan 8.190 nan 0.000 0.473 225 A N 1.534 124.388 122.820 0.056 0.000 2.640 225 A HA -0.231 4.090 4.320 0.002 0.000 0.300 225 A C 1.837 179.428 177.584 0.012 0.000 1.499 225 A CA 1.212 53.266 52.037 0.029 0.000 0.759 225 A CB -1.973 17.041 19.000 0.023 0.000 1.048 225 A HN 1.701 nan 8.150 nan 0.000 0.450 226 S N 0.365 116.072 115.700 0.011 0.000 2.387 226 S HA -0.194 4.277 4.470 0.002 0.000 0.226 226 S C 1.741 176.307 174.600 -0.057 0.000 1.026 226 S CA 1.148 59.340 58.200 -0.014 0.000 0.972 226 S CB -0.372 62.828 63.200 -0.001 0.000 0.814 226 S HN 1.109 nan 8.310 nan 0.000 0.477 227 K N 1.361 121.729 120.400 -0.052 0.000 2.283 227 K HA 0.219 4.540 4.320 0.002 0.000 0.202 227 K C 2.009 178.564 176.600 -0.075 0.000 1.048 227 K CA 1.111 57.352 56.287 -0.076 0.000 0.948 227 K CB -0.354 32.116 32.500 -0.050 0.000 0.742 227 K HN 0.435 nan 8.250 nan 0.000 0.458 228 A N 1.391 124.179 122.820 -0.054 0.000 2.035 228 A HA 0.177 4.499 4.320 0.002 0.000 0.208 228 A C 1.687 179.230 177.584 -0.068 0.000 1.206 228 A CA -0.057 51.950 52.037 -0.050 0.000 0.773 228 A CB 0.181 19.165 19.000 -0.027 0.000 0.878 228 A HN 0.223 nan 8.150 nan 0.000 0.469 229 R N 0.084 120.546 120.500 -0.064 0.000 2.432 229 R HA 0.197 4.539 4.340 0.002 0.000 0.260 229 R C -0.379 175.865 176.300 -0.093 0.000 0.935 229 R CA 0.641 56.702 56.100 -0.065 0.000 1.080 229 R CB 0.538 30.823 30.300 -0.025 0.000 1.155 229 R HN 0.507 nan 8.270 nan 0.000 0.531 230 S N -1.527 114.095 115.700 -0.131 0.000 2.549 230 S HA 0.283 4.755 4.470 0.002 0.000 0.280 230 S C -0.403 174.025 174.600 -0.286 0.000 1.109 230 S CA -0.964 57.126 58.200 -0.183 0.000 0.905 230 S CB 2.183 65.315 63.200 -0.113 0.000 1.081 230 S HN -0.095 nan 8.310 nan 0.000 0.477 231 D N 0.149 120.277 120.400 -0.453 0.000 2.224 231 D HA 0.150 4.791 4.640 0.002 0.000 0.205 231 D C -0.385 175.640 176.300 -0.459 0.000 0.965 231 D CA 1.117 54.752 54.000 -0.608 0.000 0.852 231 D CB 0.022 40.155 40.800 -1.111 0.000 0.947 231 D HN 0.481 nan 8.370 nan 0.000 0.494 232 F N 0.562 120.206 119.950 -0.510 0.000 2.771 232 F HA 0.541 5.069 4.527 0.002 0.000 0.365 232 F C -1.243 174.444 175.800 -0.188 0.000 1.169 232 F CA -1.052 56.775 58.000 -0.287 0.000 1.093 232 F CB 0.973 39.904 39.000 -0.114 0.000 1.363 232 F HN -0.222 nan 8.300 nan 0.000 0.496 233 A N 7.136 129.772 122.820 -0.307 0.000 2.253 233 A HA 0.656 4.977 4.320 0.002 0.000 0.316 233 A C -0.573 176.859 177.584 -0.253 0.000 1.327 233 A CA -0.509 51.413 52.037 -0.193 0.000 0.917 233 A CB 0.079 18.978 19.000 -0.168 0.000 1.162 233 A HN 0.673 nan 8.150 nan 0.000 0.535 234 I N 4.264 124.757 120.570 -0.129 0.000 2.282 234 I HA 0.242 4.413 4.170 0.002 0.000 0.290 234 I C -0.643 175.470 176.117 -0.005 0.000 1.090 234 I CA 0.222 61.441 61.300 -0.135 0.000 1.231 234 I CB 0.199 38.156 38.000 -0.073 0.000 1.434 234 I HN 0.480 nan 8.210 nan 0.000 0.487 235 I N 5.065 125.617 120.570 -0.031 0.000 2.378 235 I HA 0.371 4.542 4.170 0.002 0.000 0.291 235 I C 1.078 177.270 176.117 0.125 0.000 0.992 235 I CA -0.565 60.782 61.300 0.079 0.000 1.154 235 I CB 1.606 39.617 38.000 0.020 0.000 1.315 235 I HN 0.531 nan 8.210 nan 0.000 0.448 236 G N 3.502 112.490 108.800 0.314 0.000 2.474 236 G HA2 0.345 4.306 3.960 0.002 0.000 0.233 236 G HA3 0.345 4.306 3.960 0.002 0.000 0.233 236 G C -0.185 174.851 174.900 0.225 0.000 1.278 236 G CA 0.329 45.639 45.100 0.351 0.000 0.861 236 G HN 0.610 nan 8.290 nan 0.000 0.567 237 T N 0.689 115.399 114.554 0.260 0.000 2.648 237 T HA 0.648 4.999 4.350 0.002 0.000 0.304 237 T C -2.011 172.947 174.700 0.431 0.000 1.312 237 T CA -0.333 61.884 62.100 0.194 0.000 1.023 237 T CB 0.718 69.578 68.868 -0.013 0.000 1.612 237 T HN 1.264 nan 8.240 nan 0.000 0.487 238 W N 0.527 121.922 121.300 0.158 0.000 3.213 238 W HA 0.749 5.410 4.660 0.002 0.000 0.318 238 W C -0.350 176.174 176.519 0.008 0.000 1.248 238 W CA -0.850 56.563 57.345 0.113 0.000 1.187 238 W CB 0.860 30.362 29.460 0.070 0.000 1.403 238 W HN 0.579 nan 8.180 nan 0.000 0.556 239 K N 0.270 120.761 120.400 0.150 0.000 2.367 239 K HA 0.030 4.351 4.320 0.002 0.000 0.195 239 K C 0.065 176.697 176.600 0.054 0.000 1.060 239 K CA 0.393 56.643 56.287 -0.061 0.000 1.022 239 K CB 0.338 32.658 32.500 -0.301 0.000 0.894 239 K HN 0.592 nan 8.250 nan 0.000 0.540 240 D N 0.019 120.532 120.400 0.190 0.000 2.589 240 D HA 0.100 4.741 4.640 0.002 0.000 0.268 240 D C -0.318 176.119 176.300 0.229 0.000 1.182 240 D CA -0.551 53.533 54.000 0.141 0.000 1.087 240 D CB -0.100 40.745 40.800 0.075 0.000 1.186 240 D HN -0.302 nan 8.370 nan 0.000 0.620 241 D N -0.327 120.145 120.400 0.120 0.000 2.390 241 D HA 0.225 4.866 4.640 0.002 0.000 0.249 241 D C 0.185 176.503 176.300 0.031 0.000 1.144 241 D CA -0.137 53.924 54.000 0.102 0.000 0.880 241 D CB 0.405 41.234 40.800 0.048 0.000 1.182 241 D HN 0.251 nan 8.370 nan 0.000 0.451 242 I N 2.490 123.099 120.570 0.065 0.000 2.826 242 I HA -0.157 4.014 4.170 0.002 0.000 0.295 242 I C 0.981 177.043 176.117 -0.091 0.000 1.213 242 I CA 0.661 61.901 61.300 -0.100 0.000 1.436 242 I CB 0.231 38.241 38.000 0.017 0.000 1.348 242 I HN 0.041 nan 8.210 nan 0.000 0.570 243 K N 5.809 126.119 120.400 -0.149 0.000 2.205 243 K HA 0.504 4.825 4.320 0.002 0.000 0.279 243 K C -1.012 175.554 176.600 -0.056 0.000 1.027 243 K CA -0.532 55.704 56.287 -0.085 0.000 0.932 243 K CB 1.558 34.003 32.500 -0.093 0.000 1.032 243 K HN 0.294 nan 8.250 nan 0.000 0.466 244 V N 2.611 122.513 119.914 -0.020 0.000 2.447 244 V HA 0.056 4.177 4.120 0.002 0.000 0.292 244 V C -0.795 175.308 176.094 0.015 0.000 1.021 244 V CA -0.943 61.357 62.300 -0.000 0.000 0.850 244 V CB 1.487 33.319 31.823 0.016 0.000 1.005 244 V HN 0.720 nan 8.190 nan 0.000 0.426 245 D N 4.054 124.465 120.400 0.018 0.000 2.365 245 D HA 0.187 4.828 4.640 0.002 0.000 0.237 245 D C 1.119 177.441 176.300 0.037 0.000 1.190 245 D CA -0.111 53.903 54.000 0.024 0.000 0.867 245 D CB 1.516 42.327 40.800 0.018 0.000 1.050 245 D HN 0.426 nan 8.370 nan 0.000 0.491 246 Q N 2.915 122.745 119.800 0.051 0.000 2.084 246 Q HA -0.162 4.179 4.340 0.002 0.000 0.202 246 Q C 1.311 177.359 176.000 0.080 0.000 0.978 246 Q CA 1.392 57.245 55.803 0.083 0.000 0.844 246 Q CB 0.086 28.883 28.738 0.098 0.000 0.898 246 Q HN 0.668 nan 8.270 nan 0.000 0.426 247 E N 0.660 120.891 120.200 0.052 0.000 2.152 247 E HA -0.049 4.302 4.350 0.002 0.000 0.192 247 E C 1.870 178.476 176.600 0.009 0.000 0.983 247 E CA 0.883 57.307 56.400 0.041 0.000 0.818 247 E CB -0.125 29.590 29.700 0.025 0.000 0.758 247 E HN 0.327 nan 8.360 nan 0.000 0.467 248 A N 0.863 123.676 122.820 -0.010 0.000 1.969 248 A HA -0.105 4.216 4.320 0.002 0.000 0.218 248 A C 2.388 179.932 177.584 -0.067 0.000 1.169 248 A CA 0.910 52.905 52.037 -0.070 0.000 0.635 248 A CB -0.429 18.546 19.000 -0.041 0.000 0.810 248 A HN 0.143 nan 8.150 nan 0.000 0.445 249 V N 0.013 119.929 119.914 0.003 0.000 2.809 249 V HA -0.200 3.922 4.120 0.002 0.000 0.256 249 V C 2.269 178.290 176.094 -0.120 0.000 1.080 249 V CA 2.087 64.355 62.300 -0.054 0.000 1.102 249 V CB -0.572 31.149 31.823 -0.171 0.000 0.705 249 V HN 0.551 nan 8.190 nan 0.000 0.475 250 K N 0.211 120.624 120.400 0.022 0.000 2.098 250 K HA -0.140 4.182 4.320 0.002 0.000 0.203 250 K C 2.140 178.792 176.600 0.087 0.000 1.051 250 K CA 1.165 57.525 56.287 0.122 0.000 0.957 250 K CB -0.102 32.499 32.500 0.169 0.000 0.738 250 K HN 0.408 nan 8.250 nan 0.000 0.447 251 E N 0.808 121.024 120.200 0.026 0.000 2.114 251 E HA -0.249 4.102 4.350 0.002 0.000 0.199 251 E C 1.611 178.275 176.600 0.107 0.000 1.008 251 E CA 1.648 58.054 56.400 0.011 0.000 0.810 251 E CB -0.229 29.394 29.700 -0.128 0.000 0.739 251 E HN 0.289 nan 8.360 nan 0.000 0.456 252 Y N -0.208 120.133 120.300 0.068 0.000 2.200 252 Y HA 0.057 4.608 4.550 0.002 0.000 0.290 252 Y C 2.333 178.048 175.900 -0.307 0.000 1.137 252 Y CA 1.166 59.217 58.100 -0.081 0.000 1.163 252 Y CB -0.749 37.578 38.460 -0.222 0.000 0.988 252 Y HN 0.218 nan 8.280 nan 0.000 0.518 253 A N -0.850 121.944 122.820 -0.042 0.000 2.208 253 A HA -0.008 4.314 4.320 0.002 0.000 0.209 253 A C 2.201 179.836 177.584 0.085 0.000 1.161 253 A CA 0.973 52.985 52.037 -0.041 0.000 0.782 253 A CB -0.814 18.238 19.000 0.087 0.000 0.816 253 A HN 0.436 nan 8.150 nan 0.000 0.477 254 S N -0.617 115.172 115.700 0.149 0.000 2.428 254 S HA -0.111 4.360 4.470 0.002 0.000 0.230 254 S C 1.660 176.404 174.600 0.240 0.000 1.014 254 S CA 0.916 59.231 58.200 0.192 0.000 0.957 254 S CB -0.518 62.804 63.200 0.203 0.000 0.784 254 S HN 0.993 nan 8.310 nan 0.000 0.499 255 W N 0.150 121.493 121.300 0.072 0.000 3.097 255 W HA 0.509 5.170 4.660 0.002 0.000 0.245 255 W C 0.369 176.926 176.519 0.064 0.000 1.120 255 W CA -0.613 56.771 57.345 0.064 0.000 1.468 255 W CB -0.137 29.358 29.460 0.059 0.000 0.851 255 W HN 0.137 nan 8.180 nan 0.000 0.692 256 M N 3.665 122.647 119.600 -1.030 0.000 2.216 256 M HA 0.112 4.594 4.480 0.002 0.000 0.356 256 M C -0.281 175.781 176.300 -0.396 0.000 1.205 256 M CA 0.101 54.846 55.300 -0.926 0.000 1.122 256 M CB 0.911 32.815 32.600 -1.161 0.000 1.571 256 M HN -0.194 nan 8.290 nan 0.000 0.464 257 D N 5.022 125.263 120.400 -0.265 0.000 2.608 257 D HA 0.129 4.770 4.640 0.002 0.000 0.224 257 D C 1.070 177.290 176.300 -0.133 0.000 1.123 257 D CA 0.060 53.986 54.000 -0.123 0.000 1.030 257 D CB -0.420 40.344 40.800 -0.060 0.000 1.093 257 D HN 0.628 nan 8.370 nan 0.000 0.497 258 I N 0.658 121.123 120.570 -0.175 0.000 2.264 258 I HA -0.264 3.908 4.170 0.002 0.000 0.248 258 I C 2.140 178.229 176.117 -0.047 0.000 1.111 258 I CA 0.844 62.020 61.300 -0.206 0.000 1.382 258 I CB -0.153 37.578 38.000 -0.448 0.000 1.060 258 I HN 0.307 nan 8.210 nan 0.000 0.418 259 E N 1.877 122.115 120.200 0.063 0.000 2.049 259 E HA -0.245 4.106 4.350 0.002 0.000 0.198 259 E C 1.890 178.514 176.600 0.040 0.000 1.007 259 E CA 1.828 58.283 56.400 0.092 0.000 0.809 259 E CB -0.135 29.630 29.700 0.108 0.000 0.749 259 E HN 0.367 nan 8.360 nan 0.000 0.450 260 N N -0.281 118.429 118.700 0.017 0.000 2.416 260 N HA -0.029 4.712 4.740 0.002 0.000 0.177 260 N C 0.921 176.436 175.510 0.009 0.000 1.036 260 N CA 0.763 53.819 53.050 0.010 0.000 0.901 260 N CB 0.205 38.695 38.487 0.006 0.000 0.976 260 N HN 0.354 nan 8.380 nan 0.000 0.444 261 E N -0.404 119.794 120.200 -0.004 0.000 2.460 261 E HA 0.099 4.450 4.350 0.002 0.000 0.200 261 E C 0.979 177.653 176.600 0.124 0.000 1.011 261 E CA 0.089 56.503 56.400 0.024 0.000 0.912 261 E CB 0.983 30.654 29.700 -0.049 0.000 0.953 261 E HN 0.041 nan 8.360 nan 0.000 0.494 262 V N -0.793 119.155 119.914 0.057 0.000 3.658 262 V HA -0.047 4.074 4.120 0.002 0.000 0.197 262 V C 1.931 178.075 176.094 0.083 0.000 1.295 262 V CA 0.051 62.393 62.300 0.069 0.000 1.298 262 V CB -0.178 31.575 31.823 -0.118 0.000 1.347 262 V HN -0.042 nan 8.190 nan 0.000 0.548 263 V N 0.726 120.665 119.914 0.042 0.000 2.231 263 V HA -0.305 3.817 4.120 0.002 0.000 0.248 263 V C 2.455 178.576 176.094 0.045 0.000 1.054 263 V CA 2.582 64.917 62.300 0.058 0.000 1.015 263 V CB -0.821 31.054 31.823 0.086 0.000 0.638 263 V HN 0.477 nan 8.190 nan 0.000 0.444 264 K N -0.353 120.068 120.400 0.034 0.000 2.103 264 K HA -0.099 4.222 4.320 0.002 0.000 0.207 264 K C 1.902 178.497 176.600 -0.008 0.000 1.048 264 K CA 1.324 57.620 56.287 0.014 0.000 0.930 264 K CB -0.290 32.216 32.500 0.011 0.000 0.716 264 K HN 0.405 nan 8.250 nan 0.000 0.444 265 L N 0.557 121.769 121.223 -0.018 0.000 2.610 265 L HA -0.011 4.330 4.340 0.002 0.000 0.232 265 L C 1.100 177.894 176.870 -0.128 0.000 1.149 265 L CA -0.434 54.341 54.840 -0.108 0.000 0.872 265 L CB -0.135 41.794 42.059 -0.216 0.000 0.992 265 L HN 0.175 nan 8.230 nan 0.000 0.447 266 C N 2.113 121.398 119.300 -0.024 0.000 2.629 266 C HA 0.147 4.608 4.460 0.002 0.000 0.410 266 C C -0.182 174.797 174.990 -0.019 0.000 1.339 266 C CA -1.344 57.675 59.018 0.001 0.000 1.810 266 C CB 0.401 28.164 27.740 0.037 0.000 2.549 266 C HN 0.220 nan 8.230 nan 0.000 0.589 267 P HA -0.048 nan 4.420 nan 0.000 0.220 267 P C 1.002 178.292 177.300 -0.017 0.000 1.148 267 P CA 1.803 64.886 63.100 -0.028 0.000 0.803 267 P CB -0.002 31.681 31.700 -0.028 0.000 0.782 268 T N -6.555 107.995 114.554 -0.007 0.000 3.170 268 T HA 0.435 4.786 4.350 0.002 0.000 0.288 268 T C 1.157 175.859 174.700 0.004 0.000 0.992 268 T CA 0.107 62.205 62.100 -0.004 0.000 0.909 268 T CB -0.618 68.247 68.868 -0.005 0.000 1.133 268 T HN 0.188 nan 8.240 nan 0.000 0.530 269 G N 1.359 110.165 108.800 0.009 0.000 2.395 269 G HA2 -0.131 3.830 3.960 0.002 0.000 0.300 269 G HA3 -0.131 3.830 3.960 0.002 0.000 0.300 269 G C 0.935 175.850 174.900 0.025 0.000 0.998 269 G CA 0.147 45.258 45.100 0.018 0.000 1.046 269 G HN 1.107 nan 8.290 nan 0.000 0.513 270 A N -0.776 122.062 122.820 0.029 0.000 2.123 270 A HA 0.543 4.864 4.320 0.002 0.000 0.214 270 A C 1.218 178.830 177.584 0.047 0.000 1.152 270 A CA 1.059 53.117 52.037 0.035 0.000 0.728 270 A CB 0.307 19.329 19.000 0.037 0.000 0.814 270 A HN 1.155 nan 8.150 nan 0.000 0.464 271 I N -0.073 120.529 120.570 0.053 0.000 2.441 271 I HA 0.453 4.624 4.170 0.002 0.000 0.295 271 I C -0.977 175.189 176.117 0.082 0.000 0.994 271 I CA -0.717 60.623 61.300 0.065 0.000 1.144 271 I CB 1.445 39.479 38.000 0.056 0.000 1.314 271 I HN 0.025 nan 8.210 nan 0.000 0.445 272 K N 7.321 127.787 120.400 0.110 0.000 2.477 272 K HA 0.428 4.749 4.320 0.002 0.000 0.255 272 K C -1.884 174.867 176.600 0.253 0.000 0.952 272 K CA -0.764 55.606 56.287 0.137 0.000 0.826 272 K CB 2.578 35.128 32.500 0.084 0.000 1.331 272 K HN 0.638 nan 8.250 nan 0.000 0.437 273 W N 4.839 126.139 121.300 -0.001 0.000 3.089 273 W HA 0.097 4.758 4.660 0.002 0.000 0.333 273 W C -0.932 175.586 176.519 -0.002 0.000 1.053 273 W CA -0.542 56.802 57.345 -0.002 0.000 1.257 273 W CB 1.232 30.687 29.460 -0.008 0.000 1.281 273 W HN 0.805 nan 8.180 nan 0.000 0.427 274 D N 2.552 122.610 120.400 -0.569 0.000 2.360 274 D HA 0.249 4.890 4.640 0.002 0.000 0.210 274 D C 1.524 177.362 176.300 -0.771 0.000 1.047 274 D CA 0.911 54.601 54.000 -0.517 0.000 0.854 274 D CB 0.510 41.136 40.800 -0.291 0.000 0.936 274 D HN 0.709 nan 8.370 nan 0.000 0.514 275 G N 0.408 108.266 108.800 -1.569 0.000 2.352 275 G HA2 -0.271 3.691 3.960 0.002 0.000 0.204 275 G HA3 -0.271 3.691 3.960 0.002 0.000 0.204 275 G C 1.146 175.524 174.900 -0.870 0.000 1.004 275 G CA 0.172 44.561 45.100 -1.184 0.000 0.648 275 G HN 0.364 nan 8.290 nan 0.000 0.491 276 K N 0.182 120.174 120.400 -0.680 0.000 2.365 276 K HA 0.377 4.698 4.320 0.002 0.000 0.195 276 K C 0.448 176.976 176.600 -0.119 0.000 1.079 276 K CA 0.702 56.826 56.287 -0.271 0.000 0.979 276 K CB 0.650 33.065 32.500 -0.142 0.000 0.929 276 K HN 0.325 nan 8.250 nan 0.000 0.523 277 E N 0.532 120.606 120.200 -0.211 0.000 2.308 277 E HA 0.274 4.625 4.350 0.002 0.000 0.275 277 E C -1.897 174.903 176.600 0.334 0.000 0.890 277 E CA -0.663 55.816 56.400 0.132 0.000 0.754 277 E CB 1.526 31.258 29.700 0.053 0.000 1.207 277 E HN -0.049 nan 8.360 nan 0.000 0.426 278 L N 3.113 124.655 121.223 0.532 0.000 2.334 278 L HA 0.606 4.947 4.340 0.002 0.000 0.277 278 L C -1.046 175.947 176.870 0.204 0.000 1.075 278 L CA 0.224 55.322 54.840 0.429 0.000 0.804 278 L CB 1.683 43.900 42.059 0.263 0.000 1.174 278 L HN 0.622 nan 8.230 nan 0.000 0.438 279 T N 5.805 120.455 114.554 0.160 0.000 2.881 279 T HA 0.580 4.931 4.350 0.002 0.000 0.290 279 T C -0.589 174.161 174.700 0.082 0.000 1.000 279 T CA -0.279 61.880 62.100 0.099 0.000 0.978 279 T CB 1.154 70.068 68.868 0.077 0.000 0.997 279 T HN 0.365 nan 8.240 nan 0.000 0.443 280 I N 2.316 122.926 120.570 0.066 0.000 2.436 280 I HA 0.310 4.481 4.170 0.002 0.000 0.289 280 I C -0.520 175.630 176.117 0.054 0.000 1.010 280 I CA -0.813 60.523 61.300 0.062 0.000 1.098 280 I CB 1.817 39.855 38.000 0.063 0.000 1.266 280 I HN 0.513 nan 8.210 nan 0.000 0.434 281 D N 6.148 126.577 120.400 0.049 0.000 2.468 281 D HA 0.128 4.769 4.640 0.002 0.000 0.218 281 D C 0.844 177.170 176.300 0.043 0.000 1.155 281 D CA -0.043 53.981 54.000 0.039 0.000 0.924 281 D CB 0.527 41.345 40.800 0.030 0.000 1.029 281 D HN 0.395 nan 8.370 nan 0.000 0.515 282 N N 2.704 121.435 118.700 0.052 0.000 2.443 282 N HA -0.109 4.633 4.740 0.002 0.000 0.184 282 N C 1.350 176.878 175.510 0.030 0.000 1.037 282 N CA 0.471 53.558 53.050 0.061 0.000 0.896 282 N CB 0.233 38.771 38.487 0.086 0.000 0.959 282 N HN 0.444 nan 8.380 nan 0.000 0.442 283 R N 0.764 121.275 120.500 0.018 0.000 2.189 283 R HA -0.010 4.332 4.340 0.002 0.000 0.223 283 R C 1.269 177.567 176.300 -0.003 0.000 1.092 283 R CA 0.727 56.829 56.100 0.003 0.000 0.989 283 R CB 0.133 30.434 30.300 0.003 0.000 0.876 283 R HN 0.231 nan 8.270 nan 0.000 0.457 284 E N -0.091 120.113 120.200 0.005 0.000 2.307 284 E HA -0.007 4.344 4.350 0.002 0.000 0.195 284 E C 0.457 177.055 176.600 -0.003 0.000 0.975 284 E CA 0.034 56.435 56.400 0.002 0.000 0.878 284 E CB -0.022 29.684 29.700 0.010 0.000 0.845 284 E HN 0.100 nan 8.360 nan 0.000 0.488 285 C N 1.882 121.185 119.300 0.005 0.000 2.662 285 C HA 0.105 4.566 4.460 0.002 0.000 0.420 285 C C 1.728 176.689 174.990 -0.048 0.000 1.314 285 C CA -0.158 58.861 59.018 0.002 0.000 1.963 285 C CB -0.151 27.616 27.740 0.045 0.000 2.686 285 C HN 0.225 nan 8.230 nan 0.000 0.609 286 V N 3.066 122.943 119.914 -0.062 0.000 3.121 286 V HA 0.411 4.532 4.120 0.002 0.000 0.344 286 V C 0.747 176.742 176.094 -0.166 0.000 1.390 286 V CA -0.217 62.021 62.300 -0.105 0.000 1.177 286 V CB -1.148 30.635 31.823 -0.067 0.000 1.163 286 V HN 1.042 nan 8.190 nan 0.000 0.484 287 R N -0.283 120.102 120.500 -0.193 0.000 3.322 287 R HA -0.232 4.109 4.340 0.002 0.000 0.253 287 R C 1.302 177.501 176.300 -0.170 0.000 0.987 287 R CA 0.805 56.707 56.100 -0.329 0.000 0.666 287 R CB -2.727 26.965 30.300 -1.014 0.000 1.072 287 R HN 0.961 nan 8.270 nan 0.000 0.447 288 C N -2.064 117.209 119.300 -0.045 0.000 2.472 288 C HA 0.158 4.620 4.460 0.002 0.000 0.278 288 C C 1.624 176.647 174.990 0.055 0.000 1.447 288 C CA 0.337 59.354 59.018 -0.001 0.000 1.773 288 C CB 0.093 27.838 27.740 0.009 0.000 1.793 288 C HN 0.752 nan 8.230 nan 0.000 0.544 289 M N -0.696 118.958 119.600 0.090 0.000 2.983 289 M HA -0.219 4.262 4.480 0.002 0.000 0.203 289 M C 0.984 177.306 176.300 0.036 0.000 0.601 289 M CA 1.812 57.159 55.300 0.079 0.000 0.778 289 M CB -2.629 30.003 32.600 0.053 0.000 2.782 289 M HN 0.779 nan 8.290 nan 0.000 0.290 290 H N 0.769 119.833 119.070 -0.010 0.000 2.319 290 H HA -0.148 4.409 4.556 0.002 0.000 0.297 290 H C 2.163 177.463 175.328 -0.047 0.000 1.097 290 H CA 3.495 59.531 56.048 -0.020 0.000 1.285 290 H CB -0.158 29.594 29.762 -0.017 0.000 1.368 290 H HN 0.752 nan 8.280 nan 0.000 0.495 291 C N -0.102 119.103 119.300 -0.158 0.000 2.432 291 C HA -0.029 4.432 4.460 0.002 0.000 0.277 291 C C 2.761 177.613 174.990 -0.230 0.000 1.249 291 C CA 0.679 59.562 59.018 -0.226 0.000 1.725 291 C CB -1.283 26.409 27.740 -0.081 0.000 2.028 291 C HN 0.628 nan 8.230 nan 0.000 0.477 292 I N 2.526 122.984 120.570 -0.186 0.000 2.208 292 I HA -0.199 3.972 4.170 0.002 0.000 0.245 292 I C 2.291 178.279 176.117 -0.215 0.000 1.097 292 I CA 1.760 62.902 61.300 -0.263 0.000 1.363 292 I CB -0.744 36.993 38.000 -0.439 0.000 1.051 292 I HN 0.437 nan 8.210 nan 0.000 0.413 293 N N 0.936 119.534 118.700 -0.170 0.000 2.309 293 N HA -0.128 4.613 4.740 0.002 0.000 0.182 293 N C 1.685 177.165 175.510 -0.050 0.000 1.018 293 N CA 1.020 54.086 53.050 0.026 0.000 0.876 293 N CB -0.160 38.353 38.487 0.043 0.000 0.972 293 N HN 0.367 nan 8.380 nan 0.000 0.434 294 K N 0.097 120.345 120.400 -0.253 0.000 2.314 294 K HA 0.201 4.523 4.320 0.002 0.000 0.198 294 K C 0.558 176.906 176.600 -0.420 0.000 1.045 294 K CA 0.390 56.470 56.287 -0.346 0.000 0.988 294 K CB 0.407 32.600 32.500 -0.512 0.000 0.783 294 K HN 0.219 nan 8.250 nan 0.000 0.484 295 M N 1.466 120.866 119.600 -0.333 0.000 3.053 295 M HA 0.134 4.615 4.480 0.002 0.000 0.293 295 M C -2.070 174.256 176.300 0.043 0.000 1.470 295 M CA -1.172 53.891 55.300 -0.395 0.000 0.582 295 M CB 1.789 34.114 32.600 -0.458 0.000 1.435 295 M HN -0.233 nan 8.290 nan 0.000 0.451 296 P HA -0.083 nan 4.420 nan 0.000 0.221 296 P C 0.779 178.227 177.300 0.247 0.000 1.150 296 P CA 1.268 64.534 63.100 0.276 0.000 0.800 296 P CB 0.222 32.095 31.700 0.289 0.000 0.787 297 K N -0.347 120.239 120.400 0.310 0.000 2.288 297 K HA 0.049 4.370 4.320 0.002 0.000 0.201 297 K C 2.052 178.744 176.600 0.153 0.000 1.048 297 K CA 1.297 57.697 56.287 0.189 0.000 0.956 297 K CB -0.200 32.347 32.500 0.078 0.000 0.746 297 K HN 0.086 nan 8.250 nan 0.000 0.461 298 A N -0.350 122.609 122.820 0.232 0.000 2.070 298 A HA 0.226 4.547 4.320 0.002 0.000 0.202 298 A C 0.064 177.680 177.584 0.055 0.000 1.277 298 A CA 0.075 52.192 52.037 0.133 0.000 0.872 298 A CB 0.506 19.619 19.000 0.188 0.000 0.933 298 A HN 0.046 nan 8.150 nan 0.000 0.475 299 L N 0.554 121.796 121.223 0.032 0.000 2.341 299 L HA 0.519 4.860 4.340 0.002 0.000 0.278 299 L C -0.233 176.581 176.870 -0.093 0.000 1.005 299 L CA 0.066 54.877 54.840 -0.047 0.000 0.818 299 L CB 1.859 43.870 42.059 -0.080 0.000 1.259 299 L HN 0.111 nan 8.230 nan 0.000 0.418 300 K N 3.293 123.599 120.400 -0.156 0.000 2.385 300 K HA 0.602 4.923 4.320 0.002 0.000 0.248 300 K C -2.556 173.752 176.600 -0.488 0.000 0.955 300 K CA -1.981 54.163 56.287 -0.238 0.000 0.816 300 K CB 2.182 34.594 32.500 -0.148 0.000 1.250 300 K HN 0.211 nan 8.250 nan 0.000 0.434 301 P HA -0.090 nan 4.420 nan 0.000 0.266 301 P C -0.128 176.621 177.300 -0.918 0.000 1.186 301 P CA 0.150 62.445 63.100 -1.341 0.000 0.767 301 P CB 0.403 31.614 31.700 -0.815 0.000 0.820 302 G N 1.452 109.535 108.800 -1.195 0.000 2.683 302 G HA2 -0.009 3.953 3.960 0.002 0.000 0.260 302 G HA3 -0.009 3.953 3.960 0.002 0.000 0.260 302 G C 0.380 175.183 174.900 -0.161 0.000 1.238 302 G CA -0.252 44.594 45.100 -0.423 0.000 0.934 302 G HN 0.393 nan 8.290 nan 0.000 0.534 303 D N -1.140 119.238 120.400 -0.036 0.000 2.354 303 D HA 0.013 4.654 4.640 0.002 0.000 0.209 303 D C 0.648 176.991 176.300 0.072 0.000 1.015 303 D CA 0.415 54.423 54.000 0.014 0.000 0.867 303 D CB 0.535 41.338 40.800 0.005 0.000 0.933 303 D HN 0.549 nan 8.370 nan 0.000 0.520 304 E N 1.479 121.740 120.200 0.101 0.000 1.993 304 E HA 0.214 4.565 4.350 0.002 0.000 0.271 304 E C -0.447 176.281 176.600 0.212 0.000 1.008 304 E CA -0.335 56.130 56.400 0.109 0.000 0.814 304 E CB 0.429 30.145 29.700 0.028 0.000 1.098 304 E HN -0.077 nan 8.360 nan 0.000 0.407 305 R N 2.178 122.848 120.500 0.283 0.000 2.664 305 R HA 0.723 5.064 4.340 0.002 0.000 0.286 305 R C -0.005 176.590 176.300 0.491 0.000 0.967 305 R CA -0.498 55.839 56.100 0.395 0.000 0.933 305 R CB 2.139 32.615 30.300 0.292 0.000 1.146 305 R HN 0.598 nan 8.270 nan 0.000 0.468 306 G N -0.010 109.058 108.800 0.446 0.000 2.562 306 G HA2 0.610 4.571 3.960 0.002 0.000 0.190 306 G HA3 0.610 4.571 3.960 0.002 0.000 0.190 306 G C -1.855 172.964 174.900 -0.136 0.000 1.196 306 G CA 0.092 45.143 45.100 -0.082 0.000 0.986 306 G HN 0.708 nan 8.290 nan 0.000 0.512 307 A N -1.408 121.121 122.820 -0.485 0.000 2.594 307 A HA 0.849 5.170 4.320 0.002 0.000 0.291 307 A C -0.796 176.617 177.584 -0.284 0.000 1.105 307 A CA -0.210 51.653 52.037 -0.290 0.000 0.694 307 A CB 1.454 20.197 19.000 -0.429 0.000 1.291 307 A HN 0.965 nan 8.150 nan 0.000 0.410 308 T N 1.275 115.735 114.554 -0.158 0.000 2.823 308 T HA 0.579 4.930 4.350 0.002 0.000 0.279 308 T C -0.421 174.151 174.700 -0.212 0.000 0.998 308 T CA -0.013 62.001 62.100 -0.144 0.000 0.994 308 T CB 0.574 69.395 68.868 -0.079 0.000 0.960 308 T HN 0.407 nan 8.240 nan 0.000 0.448 309 I N 3.964 124.377 120.570 -0.262 0.000 2.312 309 I HA 0.342 4.513 4.170 0.002 0.000 0.290 309 I C -0.369 175.519 176.117 -0.383 0.000 1.008 309 I CA -0.609 60.441 61.300 -0.418 0.000 1.226 309 I CB 0.876 38.537 38.000 -0.565 0.000 1.371 309 I HN 0.314 nan 8.210 nan 0.000 0.468 310 L N 7.011 127.995 121.223 -0.397 0.000 2.275 310 L HA 0.488 4.829 4.340 0.002 0.000 0.288 310 L C -0.377 176.172 176.870 -0.536 0.000 1.046 310 L CA -0.670 53.941 54.840 -0.381 0.000 0.805 310 L CB 1.754 43.661 42.059 -0.254 0.000 1.193 310 L HN 0.476 nan 8.230 nan 0.000 0.426 311 I N 2.031 122.172 120.570 -0.715 0.000 2.392 311 I HA 0.614 4.785 4.170 0.002 0.000 0.295 311 I C 0.794 176.247 176.117 -1.107 0.000 0.985 311 I CA 0.480 61.274 61.300 -0.843 0.000 1.221 311 I CB 1.553 39.026 38.000 -0.877 0.000 1.366 311 I HN 0.758 nan 8.210 nan 0.000 0.467 312 G N 4.099 112.428 108.800 -0.785 0.000 2.176 312 G HA2 -0.162 3.799 3.960 0.002 0.000 0.232 312 G HA3 -0.162 3.799 3.960 0.002 0.000 0.232 312 G C 0.661 175.278 174.900 -0.472 0.000 0.986 312 G CA -0.197 44.459 45.100 -0.741 0.000 0.643 312 G HN 1.173 nan 8.290 nan 0.000 0.522 313 G N 0.591 109.166 108.800 -0.374 0.000 2.321 313 G HA2 0.526 4.488 3.960 0.002 0.000 0.237 313 G HA3 0.526 4.488 3.960 0.002 0.000 0.237 313 G C 0.158 174.919 174.900 -0.231 0.000 1.282 313 G CA 1.142 46.107 45.100 -0.225 0.000 0.886 313 G HN 1.530 nan 8.290 nan 0.000 0.528 314 K N 0.291 120.592 120.400 -0.164 0.000 2.660 314 K HA 0.631 4.952 4.320 0.002 0.000 0.285 314 K C -0.290 176.249 176.600 -0.101 0.000 0.997 314 K CA -0.717 55.475 56.287 -0.159 0.000 0.861 314 K CB 0.583 32.962 32.500 -0.203 0.000 1.469 314 K HN 0.824 nan 8.250 nan 0.000 0.395 315 A N 1.434 124.201 122.820 -0.088 0.000 2.387 315 A HA 0.306 4.627 4.320 0.002 0.000 0.251 315 A C -1.643 175.890 177.584 -0.086 0.000 1.113 315 A CA -0.858 51.135 52.037 -0.074 0.000 0.794 315 A CB -0.672 18.300 19.000 -0.048 0.000 1.069 315 A HN 0.693 nan 8.150 nan 0.000 0.506 316 P HA -0.087 nan 4.420 nan 0.000 0.215 316 P C -0.052 177.155 177.300 -0.155 0.000 1.157 316 P CA 0.927 63.888 63.100 -0.231 0.000 0.868 316 P CB -0.115 31.303 31.700 -0.471 0.000 0.788 317 F N -1.165 118.813 119.950 0.046 0.000 2.538 317 F HA -0.007 4.522 4.527 0.002 0.000 0.371 317 F C 1.752 177.598 175.800 0.076 0.000 1.087 317 F CA 0.160 58.199 58.000 0.065 0.000 1.250 317 F CB -0.104 38.939 39.000 0.071 0.000 1.110 317 F HN -0.282 nan 8.300 nan 0.000 0.570 318 V N 2.006 122.090 119.914 0.283 0.000 2.949 318 V HA -0.041 4.081 4.120 0.002 0.000 0.245 318 V C 1.433 177.664 176.094 0.228 0.000 1.086 318 V CA 1.086 63.575 62.300 0.316 0.000 1.097 318 V CB -0.269 31.685 31.823 0.218 0.000 0.762 318 V HN 0.732 nan 8.190 nan 0.000 0.470 319 E N 0.480 120.806 120.200 0.209 0.000 2.465 319 E HA 0.421 4.772 4.350 0.002 0.000 0.191 319 E C 0.812 177.604 176.600 0.320 0.000 1.053 319 E CA 0.560 57.126 56.400 0.276 0.000 0.869 319 E CB 0.529 30.468 29.700 0.400 0.000 0.977 319 E HN 0.561 nan 8.360 nan 0.000 0.483 320 G N 0.967 109.879 108.800 0.186 0.000 2.375 320 G HA2 0.138 4.099 3.960 0.002 0.000 0.663 320 G HA3 0.138 4.099 3.960 0.002 0.000 0.663 320 G C -0.749 174.212 174.900 0.101 0.000 1.391 320 G CA -0.683 44.499 45.100 0.137 0.000 0.949 320 G HN 0.212 nan 8.290 nan 0.000 0.646 321 A N -0.382 122.459 122.820 0.036 0.000 2.462 321 A HA 0.670 4.991 4.320 0.002 0.000 0.243 321 A C 0.431 178.064 177.584 0.082 0.000 1.076 321 A CA 0.451 52.496 52.037 0.014 0.000 0.773 321 A CB 0.716 19.704 19.000 -0.019 0.000 1.010 321 A HN 1.939 nan 8.150 nan 0.000 0.493 322 V N 3.754 123.696 119.914 0.047 0.000 2.623 322 V HA 0.323 4.445 4.120 0.002 0.000 0.304 322 V C -0.363 175.762 176.094 0.052 0.000 1.054 322 V CA -0.217 62.145 62.300 0.103 0.000 0.882 322 V CB 1.668 33.528 31.823 0.060 0.000 1.002 322 V HN 0.765 nan 8.190 nan 0.000 0.424 323 I N 3.554 124.180 120.570 0.093 0.000 2.331 323 I HA 0.468 4.639 4.170 0.002 0.000 0.292 323 I C 1.239 177.414 176.117 0.097 0.000 0.998 323 I CA -0.174 61.157 61.300 0.052 0.000 1.267 323 I CB 1.502 39.532 38.000 0.051 0.000 1.386 323 I HN 0.781 nan 8.210 nan 0.000 0.476 324 G N 5.715 114.499 108.800 -0.026 0.000 2.484 324 G HA2 0.065 4.026 3.960 0.002 0.000 0.235 324 G HA3 0.065 4.026 3.960 0.002 0.000 0.235 324 G C -0.928 173.965 174.900 -0.012 0.000 1.282 324 G CA -0.268 44.743 45.100 -0.148 0.000 0.857 324 G HN 0.777 nan 8.290 nan 0.000 0.571 325 W N 0.912 122.163 121.300 -0.082 0.000 2.639 325 W HA 0.586 5.247 4.660 0.002 0.000 0.347 325 W C -0.453 176.024 176.519 -0.069 0.000 1.067 325 W CA -1.663 55.650 57.345 -0.053 0.000 1.218 325 W CB 0.773 30.228 29.460 -0.009 0.000 1.393 325 W HN 0.377 nan 8.180 nan 0.000 0.557 326 V N 3.875 123.877 119.914 0.147 0.000 2.539 326 V HA 0.056 4.178 4.120 0.002 0.000 0.294 326 V C 0.954 177.084 176.094 0.060 0.000 0.994 326 V CA 1.546 63.872 62.300 0.044 0.000 1.169 326 V CB -0.367 31.495 31.823 0.065 0.000 0.898 326 V HN 0.929 nan 8.190 nan 0.000 0.471 327 A N 5.222 128.007 122.820 -0.059 0.000 1.993 327 A HA 0.424 4.745 4.320 0.002 0.000 0.207 327 A C 0.634 178.241 177.584 0.039 0.000 1.224 327 A CA 0.342 52.415 52.037 0.060 0.000 0.749 327 A CB 0.610 19.640 19.000 0.051 0.000 0.884 327 A HN 0.627 nan 8.150 nan 0.000 0.467 328 V N 0.956 120.839 119.914 -0.050 0.000 2.501 328 V HA 0.238 4.360 4.120 0.002 0.000 0.277 328 V C -2.227 173.836 176.094 -0.052 0.000 1.004 328 V CA -0.860 61.404 62.300 -0.060 0.000 0.862 328 V CB 1.678 33.435 31.823 -0.109 0.000 1.035 328 V HN 0.158 nan 8.190 nan 0.000 0.448 329 P HA -0.101 nan 4.420 nan 0.000 0.216 329 P C -0.026 177.331 177.300 0.094 0.000 1.153 329 P CA 1.415 64.531 63.100 0.028 0.000 0.858 329 P CB 0.266 31.990 31.700 0.041 0.000 0.789 330 F N -1.015 118.899 119.950 -0.060 0.000 2.561 330 F HA 0.570 5.098 4.527 0.002 0.000 0.313 330 F C -1.347 174.422 175.800 -0.052 0.000 1.126 330 F CA -1.196 56.771 58.000 -0.055 0.000 0.918 330 F CB 1.707 40.684 39.000 -0.038 0.000 1.199 330 F HN -0.375 nan 8.300 nan 0.000 0.444 331 V N 5.177 124.619 119.914 -0.786 0.000 2.789 331 V HA 0.528 4.649 4.120 0.002 0.000 0.311 331 V C -1.065 174.502 176.094 -0.878 0.000 1.073 331 V CA -0.505 61.432 62.300 -0.605 0.000 0.921 331 V CB 2.107 33.747 31.823 -0.305 0.000 1.009 331 V HN 0.783 nan 8.190 nan 0.000 0.426 332 E N 3.444 123.388 120.200 -0.426 0.000 2.360 332 E HA 0.358 4.709 4.350 0.002 0.000 0.269 332 E C -0.650 175.861 176.600 -0.149 0.000 1.022 332 E CA 0.081 56.358 56.400 -0.204 0.000 0.887 332 E CB 1.310 31.017 29.700 0.011 0.000 0.990 332 E HN 0.470 nan 8.360 nan 0.000 0.426 333 V N 4.259 124.119 119.914 -0.090 0.000 2.250 333 V HA 0.221 4.342 4.120 0.002 0.000 0.268 333 V C -0.664 175.548 176.094 0.196 0.000 1.043 333 V CA -0.469 61.840 62.300 0.015 0.000 0.814 333 V CB -0.265 31.408 31.823 -0.250 0.000 1.072 333 V HN 0.654 nan 8.190 nan 0.000 0.451 334 E N 2.388 122.688 120.200 0.166 0.000 2.314 334 E HA 0.555 4.906 4.350 0.002 0.000 0.272 334 E C -0.815 175.523 176.600 -0.436 0.000 0.884 334 E CA -1.138 55.265 56.400 0.006 0.000 0.753 334 E CB 2.371 32.069 29.700 -0.003 0.000 1.213 334 E HN 0.268 nan 8.360 nan 0.000 0.432 335 K N 2.322 122.289 120.400 -0.722 0.000 2.489 335 K HA 0.047 4.368 4.320 0.002 0.000 0.278 335 K C -1.546 174.754 176.600 -0.500 0.000 1.000 335 K CA -0.994 54.671 56.287 -1.036 0.000 1.012 335 K CB 0.396 32.584 32.500 -0.520 0.000 0.903 335 K HN 0.434 nan 8.250 nan 0.000 0.485 336 P HA 0.083 nan 4.420 nan 0.000 0.236 336 P C -1.191 175.932 177.300 -0.295 0.000 1.749 336 P CA -0.267 62.569 63.100 -0.439 0.000 0.994 336 P CB -0.206 31.394 31.700 -0.167 0.000 1.599 337 Y N -0.772 119.522 120.300 -0.010 0.000 3.491 337 Y HA -0.234 4.317 4.550 0.002 0.000 0.215 337 Y C 1.003 176.892 175.900 -0.018 0.000 1.219 337 Y CA 0.306 58.396 58.100 -0.017 0.000 1.485 337 Y CB -2.987 35.469 38.460 -0.006 0.000 1.450 337 Y HN 0.162 nan 8.280 nan 0.000 0.603 338 D N 0.539 120.966 120.400 0.045 0.000 2.264 338 D HA -0.140 4.502 4.640 0.002 0.000 0.208 338 D C 1.838 178.150 176.300 0.019 0.000 0.966 338 D CA 1.167 55.184 54.000 0.028 0.000 0.864 338 D CB 0.010 40.807 40.800 -0.005 0.000 0.933 338 D HN 0.725 nan 8.370 nan 0.000 0.499 339 E N 0.303 120.514 120.200 0.018 0.000 2.107 339 E HA -0.074 4.277 4.350 0.002 0.000 0.191 339 E C 2.244 178.841 176.600 -0.004 0.000 0.982 339 E CA 0.248 56.645 56.400 -0.004 0.000 0.809 339 E CB 0.127 29.819 29.700 -0.013 0.000 0.756 339 E HN 0.228 nan 8.360 nan 0.000 0.459 340 I N 1.002 121.591 120.570 0.030 0.000 2.163 340 I HA -0.282 3.889 4.170 0.002 0.000 0.240 340 I C 2.339 178.445 176.117 -0.018 0.000 1.081 340 I CA 1.236 62.559 61.300 0.037 0.000 1.353 340 I CB -0.107 37.931 38.000 0.062 0.000 1.054 340 I HN -0.029 nan 8.210 nan 0.000 0.407 341 K N 0.395 120.812 120.400 0.028 0.000 2.103 341 K HA -0.253 4.068 4.320 0.002 0.000 0.207 341 K C 2.046 178.605 176.600 -0.067 0.000 1.048 341 K CA 1.542 57.852 56.287 0.039 0.000 0.930 341 K CB -0.203 32.387 32.500 0.150 0.000 0.716 341 K HN 0.296 nan 8.250 nan 0.000 0.444 342 E N 0.954 121.122 120.200 -0.053 0.000 2.058 342 E HA -0.210 4.141 4.350 0.002 0.000 0.194 342 E C 1.898 178.402 176.600 -0.161 0.000 0.997 342 E CA 1.258 57.608 56.400 -0.083 0.000 0.801 342 E CB -0.008 29.657 29.700 -0.059 0.000 0.746 342 E HN 0.254 nan 8.360 nan 0.000 0.450 343 I N 0.439 120.910 120.570 -0.164 0.000 2.163 343 I HA -0.292 3.879 4.170 0.002 0.000 0.240 343 I C 2.373 178.252 176.117 -0.397 0.000 1.081 343 I CA 0.852 62.037 61.300 -0.192 0.000 1.353 343 I CB -0.232 37.747 38.000 -0.035 0.000 1.054 343 I HN 0.179 nan 8.210 nan 0.000 0.407 344 L N 0.404 121.252 121.223 -0.625 0.000 2.012 344 L HA -0.241 4.101 4.340 0.002 0.000 0.210 344 L C 2.523 178.511 176.870 -1.470 0.000 1.073 344 L CA 1.669 55.726 54.840 -1.305 0.000 0.748 344 L CB -0.601 40.557 42.059 -1.502 0.000 0.891 344 L HN 0.261 nan 8.230 nan 0.000 0.431 345 E N -0.206 119.496 120.200 -0.830 0.000 2.150 345 E HA -0.172 4.180 4.350 0.002 0.000 0.193 345 E C 2.261 178.719 176.600 -0.235 0.000 0.985 345 E CA 0.930 57.085 56.400 -0.409 0.000 0.814 345 E CB -0.136 29.512 29.700 -0.086 0.000 0.752 345 E HN 0.514 nan 8.360 nan 0.000 0.466 346 A N 1.316 123.982 122.820 -0.256 0.000 1.898 346 A HA -0.141 4.181 4.320 0.002 0.000 0.216 346 A C 2.168 179.694 177.584 -0.097 0.000 1.181 346 A CA 0.867 52.815 52.037 -0.149 0.000 0.620 346 A CB -0.493 18.397 19.000 -0.184 0.000 0.819 346 A HN 0.111 nan 8.150 nan 0.000 0.442 347 I N -1.489 118.949 120.570 -0.220 0.000 2.163 347 I HA -0.307 3.864 4.170 0.002 0.000 0.243 347 I C 2.563 178.716 176.117 0.060 0.000 1.085 347 I CA 1.308 62.575 61.300 -0.054 0.000 1.347 347 I CB -0.399 37.478 38.000 -0.205 0.000 1.044 347 I HN 0.501 nan 8.210 nan 0.000 0.408 348 W N 1.291 122.449 121.300 -0.237 0.000 2.355 348 W HA -0.175 4.487 4.660 0.002 0.000 0.309 348 W C 2.423 178.873 176.519 -0.115 0.000 1.206 348 W CA 0.692 57.825 57.345 -0.353 0.000 1.284 348 W CB -1.585 27.532 29.460 -0.572 0.000 1.145 348 W HN 0.210 nan 8.180 nan 0.000 0.502 349 D N -0.959 119.568 120.400 0.211 0.000 2.133 349 D HA -0.222 4.419 4.640 0.002 0.000 0.192 349 D C 1.765 178.198 176.300 0.221 0.000 1.001 349 D CA 1.791 55.901 54.000 0.183 0.000 0.844 349 D CB -1.045 39.840 40.800 0.142 0.000 0.944 349 D HN 0.225 nan 8.370 nan 0.000 0.447 350 W N 0.313 121.650 121.300 0.062 0.000 2.378 350 W HA -0.166 4.495 4.660 0.002 0.000 0.313 350 W C 2.155 178.766 176.519 0.154 0.000 1.197 350 W CA 0.931 58.328 57.345 0.087 0.000 1.304 350 W CB -0.885 28.622 29.460 0.079 0.000 1.148 350 W HN 0.088 nan 8.180 nan 0.000 0.494 351 W N 1.914 123.134 121.300 -0.133 0.000 2.342 351 W HA -0.222 4.439 4.660 0.002 0.000 0.297 351 W C 2.007 178.387 176.519 -0.230 0.000 1.213 351 W CA 2.444 59.597 57.345 -0.320 0.000 1.251 351 W CB -1.029 28.299 29.460 -0.221 0.000 1.136 351 W HN 0.013 nan 8.180 nan 0.000 0.526 352 D N -0.399 119.884 120.400 -0.194 0.000 2.178 352 D HA -0.211 4.431 4.640 0.002 0.000 0.202 352 D C 1.896 178.110 176.300 -0.144 0.000 0.974 352 D CA 1.738 55.590 54.000 -0.246 0.000 0.841 352 D CB -0.124 40.637 40.800 -0.066 0.000 0.953 352 D HN 0.292 nan 8.370 nan 0.000 0.478 353 E N -0.303 119.850 120.200 -0.078 0.000 2.140 353 E HA -0.039 4.312 4.350 0.002 0.000 0.191 353 E C 1.582 178.129 176.600 -0.089 0.000 0.973 353 E CA 0.913 57.286 56.400 -0.045 0.000 0.829 353 E CB 0.106 29.823 29.700 0.029 0.000 0.781 353 E HN 0.087 nan 8.360 nan 0.000 0.466 354 E N 0.095 120.186 120.200 -0.182 0.000 2.251 354 E HA 0.170 4.522 4.350 0.002 0.000 0.194 354 E C 0.729 177.220 176.600 -0.183 0.000 0.964 354 E CA 0.640 56.914 56.400 -0.208 0.000 0.868 354 E CB -0.136 29.327 29.700 -0.395 0.000 0.828 354 E HN 0.209 nan 8.360 nan 0.000 0.481 355 G N 1.689 110.367 108.800 -0.203 0.000 2.491 355 G HA2 0.108 4.069 3.960 0.002 0.000 0.238 355 G HA3 0.108 4.069 3.960 0.002 0.000 0.238 355 G C -0.021 174.834 174.900 -0.075 0.000 1.277 355 G CA -0.235 44.803 45.100 -0.104 0.000 0.851 355 G HN -0.061 nan 8.290 nan 0.000 0.573 356 K N -0.076 120.324 120.400 0.001 0.000 2.098 356 K HA 0.261 4.582 4.320 0.002 0.000 0.244 356 K C -0.072 176.563 176.600 0.058 0.000 1.014 356 K CA -0.658 55.650 56.287 0.034 0.000 0.917 356 K CB 0.935 33.468 32.500 0.055 0.000 1.072 356 K HN 0.376 nan 8.250 nan 0.000 0.477 357 F N 2.265 122.169 119.950 -0.077 0.000 2.593 357 F HA -0.077 4.451 4.527 0.002 0.000 0.393 357 F C 0.464 176.183 175.800 -0.135 0.000 1.037 357 F CA 0.552 58.487 58.000 -0.109 0.000 1.195 357 F CB -0.179 38.761 39.000 -0.100 0.000 1.034 357 F HN 0.581 nan 8.300 nan 0.000 0.552 358 R N 2.424 122.487 120.500 -0.729 0.000 3.651 358 R HA -0.256 4.086 4.340 0.002 0.000 0.292 358 R C -0.262 175.895 176.300 -0.238 0.000 1.161 358 R CA 1.076 56.596 56.100 -0.966 0.000 0.787 358 R CB -1.647 27.810 30.300 -1.406 0.000 1.249 358 R HN 0.791 nan 8.270 nan 0.000 0.476 359 E N 1.490 121.745 120.200 0.091 0.000 2.130 359 E HA 0.124 4.475 4.350 0.002 0.000 0.284 359 E C 0.006 176.920 176.600 0.522 0.000 1.018 359 E CA -0.688 55.871 56.400 0.265 0.000 0.817 359 E CB 0.605 30.419 29.700 0.190 0.000 1.078 359 E HN 0.021 nan 8.360 nan 0.000 0.396 360 R N 3.127 123.835 120.500 0.346 0.000 2.738 360 R HA 0.035 4.376 4.340 0.002 0.000 0.268 360 R C 1.233 177.443 176.300 -0.150 0.000 1.062 360 R CA -0.180 55.977 56.100 0.094 0.000 1.158 360 R CB 0.199 30.440 30.300 -0.098 0.000 1.046 360 R HN 0.675 nan 8.270 nan 0.000 0.493 361 I N 1.642 121.902 120.570 -0.517 0.000 2.286 361 I HA -0.152 4.020 4.170 0.002 0.000 0.248 361 I C 1.986 177.884 176.117 -0.365 0.000 1.115 361 I CA 1.932 62.886 61.300 -0.577 0.000 1.392 361 I CB -0.682 36.965 38.000 -0.589 0.000 1.065 361 I HN 0.841 nan 8.210 nan 0.000 0.418 362 G N -0.627 107.918 108.800 -0.426 0.000 2.443 362 G HA2 -0.196 3.765 3.960 0.002 0.000 0.219 362 G HA3 -0.196 3.765 3.960 0.002 0.000 0.219 362 G C 1.514 176.065 174.900 -0.582 0.000 1.131 362 G CA 0.703 45.517 45.100 -0.476 0.000 0.775 362 G HN 0.516 nan 8.290 nan 0.000 0.547 363 E N -0.465 119.492 120.200 -0.405 0.000 2.170 363 E HA 0.051 4.402 4.350 0.002 0.000 0.191 363 E C 2.273 178.878 176.600 0.007 0.000 0.981 363 E CA 0.032 56.314 56.400 -0.197 0.000 0.830 363 E CB -0.050 29.613 29.700 -0.061 0.000 0.775 363 E HN 0.319 nan 8.360 nan 0.000 0.470 364 L N 1.481 122.686 121.223 -0.029 0.000 2.017 364 L HA -0.164 4.178 4.340 0.002 0.000 0.208 364 L C 2.034 178.977 176.870 0.122 0.000 1.073 364 L CA 1.621 56.455 54.840 -0.010 0.000 0.745 364 L CB -0.272 41.691 42.059 -0.160 0.000 0.894 364 L HN 0.086 nan 8.230 nan 0.000 0.432 365 I N -2.004 118.667 120.570 0.168 0.000 2.208 365 I HA -0.316 3.856 4.170 0.002 0.000 0.245 365 I C 2.160 178.497 176.117 0.365 0.000 1.097 365 I CA 1.222 62.716 61.300 0.323 0.000 1.363 365 I CB -0.670 37.451 38.000 0.201 0.000 1.051 365 I HN 0.377 nan 8.210 nan 0.000 0.413 366 W N 1.306 122.679 121.300 0.121 0.000 2.342 366 W HA -0.167 4.494 4.660 0.002 0.000 0.297 366 W C 2.839 179.385 176.519 0.044 0.000 1.213 366 W CA 1.156 58.522 57.345 0.036 0.000 1.251 366 W CB -0.866 28.602 29.460 0.012 0.000 1.136 366 W HN 0.178 nan 8.180 nan 0.000 0.526 367 R N 0.308 120.984 120.500 0.294 0.000 2.093 367 R HA -0.068 4.274 4.340 0.002 0.000 0.224 367 R C 2.028 178.417 176.300 0.149 0.000 1.101 367 R CA 1.100 57.310 56.100 0.185 0.000 0.979 367 R CB -0.073 30.312 30.300 0.141 0.000 0.877 367 R HN -0.202 nan 8.270 nan 0.000 0.441 368 K N -0.474 120.048 120.400 0.204 0.000 2.308 368 K HA 0.210 4.531 4.320 0.002 0.000 0.197 368 K C 0.206 176.904 176.600 0.163 0.000 1.049 368 K CA 0.912 57.331 56.287 0.219 0.000 0.991 368 K CB 0.991 33.757 32.500 0.444 0.000 0.836 368 K HN 0.371 nan 8.250 nan 0.000 0.500 369 G N 1.380 110.294 108.800 0.190 0.000 2.784 369 G HA2 -0.174 3.788 3.960 0.002 0.000 0.686 369 G HA3 -0.174 3.788 3.960 0.002 0.000 0.686 369 G C 0.437 175.447 174.900 0.183 0.000 1.156 369 G CA -0.447 44.728 45.100 0.124 0.000 0.757 369 G HN -0.126 nan 8.290 nan 0.000 0.642 370 M N 0.892 120.593 119.600 0.169 0.000 2.279 370 M HA -0.061 4.420 4.480 0.002 0.000 0.264 370 M C 2.526 178.920 176.300 0.156 0.000 1.062 370 M CA 1.692 57.130 55.300 0.230 0.000 1.099 370 M CB -0.777 31.943 32.600 0.200 0.000 1.394 370 M HN 0.761 nan 8.290 nan 0.000 0.426 371 R N 0.515 121.053 120.500 0.064 0.000 2.070 371 R HA -0.199 4.142 4.340 0.002 0.000 0.233 371 R C 2.011 178.283 176.300 -0.046 0.000 1.137 371 R CA 2.008 58.107 56.100 -0.001 0.000 0.945 371 R CB -0.262 30.020 30.300 -0.030 0.000 0.845 371 R HN 0.437 nan 8.270 nan 0.000 0.430 372 E N -0.413 119.767 120.200 -0.034 0.000 2.058 372 E HA -0.241 4.111 4.350 0.002 0.000 0.194 372 E C 1.812 178.207 176.600 -0.342 0.000 0.997 372 E CA 1.534 57.868 56.400 -0.110 0.000 0.801 372 E CB -0.321 29.406 29.700 0.046 0.000 0.746 372 E HN 0.360 nan 8.360 nan 0.000 0.450 373 F N 1.234 120.926 119.950 -0.429 0.000 2.120 373 F HA -0.209 4.319 4.527 0.002 0.000 0.300 373 F C 1.810 177.372 175.800 -0.396 0.000 1.095 373 F CA 1.492 59.129 58.000 -0.604 0.000 1.249 373 F CB -0.271 38.614 39.000 -0.190 0.000 0.995 373 F HN 0.040 nan 8.300 nan 0.000 0.480 374 L N 0.199 121.244 121.223 -0.298 0.000 2.027 374 L HA -0.233 4.108 4.340 0.002 0.000 0.206 374 L C 2.622 179.281 176.870 -0.351 0.000 1.074 374 L CA 1.895 56.531 54.840 -0.339 0.000 0.745 374 L CB -0.806 41.186 42.059 -0.111 0.000 0.898 374 L HN 0.138 nan 8.230 nan 0.000 0.433 375 K N 0.224 120.452 120.400 -0.287 0.000 2.063 375 K HA -0.190 4.131 4.320 0.002 0.000 0.208 375 K C 1.974 178.381 176.600 -0.322 0.000 1.048 375 K CA 1.685 57.822 56.287 -0.250 0.000 0.928 375 K CB -0.090 32.293 32.500 -0.195 0.000 0.713 375 K HN 0.060 nan 8.250 nan 0.000 0.442 376 V N 2.382 122.004 119.914 -0.486 0.000 2.287 376 V HA -0.250 3.872 4.120 0.002 0.000 0.248 376 V C 2.148 177.990 176.094 -0.420 0.000 1.053 376 V CA 2.161 64.159 62.300 -0.505 0.000 1.027 376 V CB -0.563 30.782 31.823 -0.798 0.000 0.646 376 V HN 0.540 nan 8.190 nan 0.000 0.447 377 I N -1.104 119.145 120.570 -0.536 0.000 3.735 377 I HA 0.434 4.605 4.170 0.002 0.000 0.310 377 I C 1.319 177.264 176.117 -0.287 0.000 1.270 377 I CA 0.608 61.656 61.300 -0.421 0.000 1.207 377 I CB -0.864 36.813 38.000 -0.538 0.000 1.013 377 I HN 0.332 nan 8.210 nan 0.000 0.452 378 G N 2.246 110.893 108.800 -0.255 0.000 2.305 378 G HA2 -0.274 3.687 3.960 0.002 0.000 0.287 378 G HA3 -0.274 3.687 3.960 0.002 0.000 0.287 378 G C 0.075 174.884 174.900 -0.152 0.000 1.036 378 G CA 0.064 45.059 45.100 -0.175 0.000 0.887 378 G HN 0.622 nan 8.290 nan 0.000 0.505 379 R N -0.566 119.827 120.500 -0.179 0.000 2.803 379 R HA 0.481 4.822 4.340 0.002 0.000 0.276 379 R C -0.256 175.987 176.300 -0.096 0.000 0.978 379 R CA -1.011 55.014 56.100 -0.126 0.000 0.939 379 R CB 1.364 31.587 30.300 -0.129 0.000 1.179 379 R HN 0.221 nan 8.270 nan 0.000 0.472 380 E N 0.898 121.063 120.200 -0.058 0.000 2.349 380 E HA 0.249 4.601 4.350 0.002 0.000 0.265 380 E C -0.310 176.278 176.600 -0.020 0.000 1.064 380 E CA -0.366 56.012 56.400 -0.037 0.000 0.886 380 E CB 1.311 30.997 29.700 -0.023 0.000 1.036 380 E HN 0.620 nan 8.360 nan 0.000 0.413 381 A N 2.131 124.944 122.820 -0.010 0.000 2.483 381 A HA 0.103 4.424 4.320 0.002 0.000 0.238 381 A C 0.093 177.682 177.584 0.010 0.000 1.070 381 A CA 0.224 52.266 52.037 0.009 0.000 0.770 381 A CB 0.275 19.278 19.000 0.006 0.000 1.008 381 A HN 0.529 nan 8.150 nan 0.000 0.497 382 D N 1.493 121.905 120.400 0.021 0.000 2.947 382 D HA 0.139 4.780 4.640 0.002 0.000 0.224 382 D C 0.591 176.902 176.300 0.018 0.000 1.230 382 D CA -0.469 53.541 54.000 0.016 0.000 0.871 382 D CB 2.118 42.928 40.800 0.017 0.000 1.671 382 D HN 0.262 nan 8.370 nan 0.000 0.507 383 V N 4.833 124.752 119.914 0.008 0.000 2.660 383 V HA -0.201 3.920 4.120 0.002 0.000 0.257 383 V C 1.920 178.019 176.094 0.009 0.000 1.088 383 V CA 1.879 64.182 62.300 0.005 0.000 1.106 383 V CB -0.318 31.503 31.823 -0.002 0.000 0.686 383 V HN 0.482 nan 8.190 nan 0.000 0.481 384 R N -0.860 119.648 120.500 0.013 0.000 2.307 384 R HA 0.105 4.446 4.340 0.002 0.000 0.199 384 R C 1.991 178.313 176.300 0.037 0.000 1.000 384 R CA 0.961 57.070 56.100 0.014 0.000 1.023 384 R CB -0.252 30.051 30.300 0.006 0.000 0.908 384 R HN 0.495 nan 8.270 nan 0.000 0.473 385 M N 0.357 119.990 119.600 0.055 0.000 2.492 385 M HA -0.003 4.478 4.480 0.002 0.000 0.262 385 M C 0.532 176.880 176.300 0.080 0.000 1.090 385 M CA 0.591 55.952 55.300 0.103 0.000 1.110 385 M CB 0.398 33.075 32.600 0.128 0.000 1.407 385 M HN -0.037 nan 8.290 nan 0.000 0.470 386 V N -3.182 116.751 119.914 0.032 0.000 2.960 386 V HA 0.400 4.521 4.120 0.002 0.000 0.315 386 V C 0.461 176.552 176.094 -0.004 0.000 1.087 386 V CA -1.020 61.279 62.300 -0.001 0.000 0.982 386 V CB 2.115 33.925 31.823 -0.021 0.000 1.039 386 V HN 0.075 nan 8.190 nan 0.000 0.437 387 K N 1.092 121.481 120.400 -0.017 0.000 2.314 387 K HA 0.584 4.906 4.320 0.002 0.000 0.198 387 K C 0.451 177.036 176.600 -0.025 0.000 1.045 387 K CA 0.999 57.275 56.287 -0.018 0.000 0.988 387 K CB 0.489 32.975 32.500 -0.024 0.000 0.783 387 K HN 1.112 nan 8.250 nan 0.000 0.484 388 A N 1.291 124.092 122.820 -0.032 0.000 2.594 388 A HA 0.476 4.797 4.320 0.002 0.000 0.296 388 A C -2.844 174.718 177.584 -0.036 0.000 1.061 388 A CA -1.305 50.712 52.037 -0.033 0.000 0.689 388 A CB 0.895 19.873 19.000 -0.036 0.000 1.280 388 A HN -0.052 nan 8.150 nan 0.000 0.406 389 P HA 0.330 nan 4.420 nan 0.000 0.271 389 P C -0.229 177.045 177.300 -0.043 0.000 1.233 389 P CA -0.357 62.723 63.100 -0.034 0.000 0.789 389 P CB 0.335 32.018 31.700 -0.029 0.000 0.951 390 R N 1.446 121.919 120.500 -0.045 0.000 2.698 390 R HA 0.040 4.382 4.340 0.002 0.000 0.266 390 R C 0.394 176.663 176.300 -0.051 0.000 1.026 390 R CA -0.053 56.018 56.100 -0.049 0.000 1.102 390 R CB -0.322 29.953 30.300 -0.042 0.000 0.978 390 R HN 0.391 nan 8.270 nan 0.000 0.436 391 N N 0.953 119.624 118.700 -0.049 0.000 2.295 391 N HA -0.033 4.708 4.740 0.002 0.000 0.221 391 N C -1.360 174.114 175.510 -0.060 0.000 1.129 391 N CA -0.499 52.522 53.050 -0.050 0.000 0.836 391 N CB -0.253 38.210 38.487 -0.041 0.000 1.040 391 N HN 0.822 nan 8.380 nan 0.000 0.494 392 N N -1.951 116.700 118.700 -0.081 0.000 2.591 392 N HA 0.440 5.181 4.740 0.002 0.000 0.263 392 N C -2.876 172.470 175.510 -0.273 0.000 1.308 392 N CA -1.340 51.615 53.050 -0.158 0.000 0.837 392 N CB 1.697 40.180 38.487 -0.007 0.000 1.548 392 N HN -0.256 nan 8.380 nan 0.000 0.493 393 P HA 0.215 nan 4.420 nan 0.000 0.261 393 P C -0.790 176.259 177.300 -0.417 0.000 1.352 393 P CA 0.071 62.900 63.100 -0.452 0.000 0.891 393 P CB -0.323 31.088 31.700 -0.482 0.000 1.383 394 F N 0.646 120.573 119.950 -0.037 0.000 2.666 394 F HA 0.273 4.801 4.527 0.002 0.000 0.362 394 F C 1.134 176.856 175.800 -0.129 0.000 1.190 394 F CA -0.520 57.430 58.000 -0.082 0.000 1.328 394 F CB -0.613 38.336 39.000 -0.084 0.000 1.682 394 F HN -0.248 nan 8.300 nan 0.000 0.623 395 M N 0.859 120.455 119.600 -0.007 0.000 2.185 395 M HA 0.255 4.736 4.480 0.002 0.000 0.357 395 M C -0.425 175.741 176.300 -0.223 0.000 1.260 395 M CA -0.219 55.001 55.300 -0.133 0.000 1.124 395 M CB 0.687 33.116 32.600 -0.285 0.000 1.600 395 M HN 0.118 nan 8.290 nan 0.000 0.467 396 F N 2.521 122.362 119.950 -0.182 0.000 2.412 396 F HA 0.350 4.878 4.527 0.002 0.000 0.348 396 F C -0.363 175.236 175.800 -0.335 0.000 1.102 396 F CA 0.262 58.192 58.000 -0.116 0.000 1.196 396 F CB 0.420 39.382 39.000 -0.064 0.000 1.144 396 F HN 0.313 nan 8.300 nan 0.000 0.541 397 F N 1.713 121.761 119.950 0.163 0.000 2.469 397 F HA 0.345 4.873 4.527 0.002 0.000 0.332 397 F C 0.264 176.105 175.800 0.068 0.000 1.103 397 F CA -1.193 56.865 58.000 0.097 0.000 0.979 397 F CB 0.947 39.982 39.000 0.058 0.000 1.137 397 F HN 0.306 nan 8.300 nan 0.000 0.463 398 E N 2.380 122.681 120.200 0.167 0.000 2.442 398 E HA -0.013 4.339 4.350 0.002 0.000 0.262 398 E C 0.990 177.608 176.600 0.030 0.000 1.004 398 E CA 0.140 56.578 56.400 0.062 0.000 0.928 398 E CB 0.456 30.182 29.700 0.044 0.000 0.937 398 E HN 0.595 nan 8.360 nan 0.000 0.446 399 K N 1.519 121.835 120.400 -0.141 0.000 2.059 399 K HA -0.244 4.077 4.320 0.002 0.000 0.212 399 K C 1.064 177.672 176.600 0.014 0.000 1.050 399 K CA 2.230 58.328 56.287 -0.315 0.000 0.927 399 K CB -0.096 31.960 32.500 -0.740 0.000 0.714 399 K HN 0.528 nan 8.250 nan 0.000 0.447 400 D N -0.110 120.317 120.400 0.045 0.000 2.363 400 D HA -0.097 4.544 4.640 0.002 0.000 0.226 400 D C 0.688 177.059 176.300 0.119 0.000 1.020 400 D CA 0.607 54.678 54.000 0.120 0.000 0.892 400 D CB -0.042 40.811 40.800 0.088 0.000 0.900 400 D HN 0.332 nan 8.370 nan 0.000 0.531 401 E N 0.115 120.389 120.200 0.124 0.000 2.478 401 E HA 0.100 4.452 4.350 0.002 0.000 0.194 401 E C 0.382 177.046 176.600 0.107 0.000 1.045 401 E CA -0.034 56.444 56.400 0.130 0.000 0.868 401 E CB 0.337 30.156 29.700 0.198 0.000 0.885 401 E HN 0.409 nan 8.360 nan 0.000 0.505 402 L N 1.735 123.039 121.223 0.136 0.000 2.375 402 L HA 0.236 4.577 4.340 0.002 0.000 0.271 402 L C 0.419 177.359 176.870 0.117 0.000 1.107 402 L CA -0.489 54.425 54.840 0.124 0.000 0.806 402 L CB 0.825 43.023 42.059 0.233 0.000 1.146 402 L HN -0.141 nan 8.230 nan 0.000 0.447 403 K N 2.738 123.178 120.400 0.067 0.000 2.339 403 K HA 0.255 4.576 4.320 0.002 0.000 0.286 403 K C -2.225 174.411 176.600 0.061 0.000 1.050 403 K CA -1.607 54.711 56.287 0.051 0.000 0.956 403 K CB 0.336 32.846 32.500 0.017 0.000 0.990 403 K HN 0.282 nan 8.250 nan 0.000 0.475 404 P HA -0.046 nan 4.420 nan 0.000 0.265 404 P C -0.902 176.402 177.300 0.005 0.000 1.193 404 P CA 0.150 63.259 63.100 0.015 0.000 0.765 404 P CB 0.725 32.427 31.700 0.004 0.000 0.823 405 S N 0.693 116.388 115.700 -0.008 0.000 2.596 405 S HA 0.629 5.101 4.470 0.002 0.000 0.270 405 S C 0.901 175.500 174.600 -0.003 0.000 1.155 405 S CA -0.275 57.933 58.200 0.013 0.000 0.827 405 S CB 1.335 64.567 63.200 0.053 0.000 1.130 405 S HN 0.307 nan 8.310 nan 0.000 0.467 406 A N 0.613 123.441 122.820 0.014 0.000 1.958 406 A HA -0.097 4.224 4.320 0.002 0.000 0.221 406 A C 1.753 179.345 177.584 0.014 0.000 1.178 406 A CA 2.132 54.172 52.037 0.005 0.000 0.642 406 A CB -1.357 17.658 19.000 0.024 0.000 0.816 406 A HN 1.017 nan 8.150 nan 0.000 0.453 407 Y N 1.225 121.495 120.300 -0.049 0.000 2.153 407 Y HA -0.188 4.363 4.550 0.002 0.000 0.289 407 Y C 3.069 178.927 175.900 -0.071 0.000 1.127 407 Y CA 2.591 60.668 58.100 -0.038 0.000 1.131 407 Y CB -0.578 37.877 38.460 -0.008 0.000 0.995 407 Y HN 0.475 nan 8.280 nan 0.000 0.505 408 T N -2.045 112.546 114.554 0.061 0.000 2.803 408 T HA -0.187 4.164 4.350 0.002 0.000 0.269 408 T C 1.654 176.075 174.700 -0.466 0.000 1.052 408 T CA 1.540 63.509 62.100 -0.219 0.000 1.136 408 T CB -0.349 68.373 68.868 -0.244 0.000 0.864 408 T HN 0.263 nan 8.240 nan 0.000 0.467 409 E N 1.108 121.125 120.200 -0.304 0.000 2.110 409 E HA -0.102 4.249 4.350 0.002 0.000 0.193 409 E C 2.191 178.640 176.600 -0.252 0.000 0.988 409 E CA 1.455 57.689 56.400 -0.277 0.000 0.804 409 E CB -0.415 29.184 29.700 -0.169 0.000 0.745 409 E HN 0.696 nan 8.360 nan 0.000 0.458 410 E N 0.818 120.868 120.200 -0.250 0.000 2.051 410 E HA -0.111 4.241 4.350 0.002 0.000 0.192 410 E C 2.224 178.672 176.600 -0.254 0.000 0.991 410 E CA 0.788 57.037 56.400 -0.253 0.000 0.799 410 E CB -0.348 29.160 29.700 -0.320 0.000 0.748 410 E HN 0.165 nan 8.360 nan 0.000 0.449 411 L N 0.411 121.452 121.223 -0.302 0.000 1.990 411 L HA -0.278 4.064 4.340 0.002 0.000 0.213 411 L C 2.570 179.383 176.870 -0.096 0.000 1.072 411 L CA 1.960 56.717 54.840 -0.139 0.000 0.755 411 L CB -0.512 41.573 42.059 0.043 0.000 0.889 411 L HN 0.117 nan 8.230 nan 0.000 0.432 412 K N -0.103 120.123 120.400 -0.290 0.000 2.009 412 K HA -0.234 4.087 4.320 0.002 0.000 0.210 412 K C 2.200 178.734 176.600 -0.111 0.000 1.049 412 K CA 1.308 57.445 56.287 -0.250 0.000 0.929 412 K CB -0.281 31.955 32.500 -0.440 0.000 0.714 412 K HN 0.128 nan 8.250 nan 0.000 0.440 413 K N 1.684 122.008 120.400 -0.128 0.000 2.218 413 K HA -0.190 4.131 4.320 0.002 0.000 0.205 413 K C 1.573 178.144 176.600 -0.049 0.000 1.046 413 K CA 1.570 57.808 56.287 -0.083 0.000 0.933 413 K CB 0.035 32.479 32.500 -0.093 0.000 0.728 413 K HN 0.120 nan 8.250 nan 0.000 0.454 414 R N -1.321 119.153 120.500 -0.043 0.000 2.312 414 R HA 0.085 4.427 4.340 0.002 0.000 0.205 414 R C 0.719 177.032 176.300 0.021 0.000 0.904 414 R CA 0.526 56.618 56.100 -0.014 0.000 1.052 414 R CB 0.441 30.726 30.300 -0.024 0.000 1.014 414 R HN 0.388 nan 8.270 nan 0.000 0.503 415 G N 1.609 110.435 108.800 0.044 0.000 2.212 415 G HA2 -0.269 3.693 3.960 0.002 0.000 0.255 415 G HA3 -0.269 3.693 3.960 0.002 0.000 0.255 415 G C 0.209 175.177 174.900 0.113 0.000 1.062 415 G CA 0.064 45.214 45.100 0.082 0.000 0.815 415 G HN 0.248 nan 8.290 nan 0.000 0.497 416 M N -0.395 119.296 119.600 0.151 0.000 2.959 416 M HA 0.380 4.862 4.480 0.002 0.000 0.337 416 M C 0.322 176.805 176.300 0.304 0.000 1.220 416 M CA -0.296 55.108 55.300 0.174 0.000 0.893 416 M CB 0.458 33.138 32.600 0.134 0.000 1.322 416 M HN 0.422 nan 8.290 nan 0.000 0.519 417 W N 0.000 121.319 121.300 0.031 0.000 2.388 417 W HA 0.000 4.661 4.660 0.002 0.000 0.303 417 W CA 0.000 57.369 57.345 0.040 0.000 1.226 417 W CB 0.000 29.477 29.460 0.028 0.000 1.126 417 W HN 0.000 nan 8.180 nan 0.000 0.535