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 3dgi_1_A DATA FIRST_RESID 3 DATA SEQUENCE KEMPQPKTFG ELKNLPLLNT DKPVQALMKI ADELGEIFKF EAPGRVTRYL DATA SEQUENCE SSQRLIKEAC DESRFDKNLS QALKFVRDFA GDGLATSWTH EKNWKKAHNI DATA SEQUENCE LLPSFSQQAM KGYHAMMVDI AVQLVQKWER LNADEHIEVP EDMTRLTLDT DATA SEQUENCE IGLCGFNYRF NSFYRDQPHP FITSMVRALD EAMNKLQRAN PDDPAYDENK DATA SEQUENCE RQFQEDIKVM NDLVDKIIAD RKAXXXXSDD LLTHMLNGKD PETGEPLDDE DATA SEQUENCE NIRYQIITFL IAGHEATSGL LSFALYFLVK NPHVLQKAAE EAARVLVDPV DATA SEQUENCE PSYKQVKQLK YVGMVLNEAL RLWPTAPAFS LYAKEDTVLG GEYPLEKGDE DATA SEQUENCE LMVLIPQLHR DKTIWGDDVE EFRPERFENP SAIPQHAFKP FGNGQRACIG DATA SEQUENCE QQFALHEATL VLGMMLKHFD FEDHTNYELD IKETLTLKPE GFVVKAKSKK DATA SEQUENCE IPL 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.631 176.600 0.052 0.000 0.988 3 K CA 0.000 56.233 56.287 -0.090 0.000 0.838 3 K CB 0.000 32.346 32.500 -0.256 0.000 1.064 4 E N 4.394 124.651 120.200 0.095 0.000 2.200 4 E HA 0.226 4.556 4.350 -0.034 0.000 0.283 4 E C -0.393 176.323 176.600 0.194 0.000 1.015 4 E CA -0.532 55.949 56.400 0.135 0.000 0.819 4 E CB 0.902 30.651 29.700 0.081 0.000 1.081 4 E HN 0.440 nan 8.360 nan 0.000 0.397 5 M N 3.700 123.427 119.600 0.213 0.000 2.249 5 M HA 0.497 4.956 4.480 -0.034 0.000 0.351 5 M C -2.383 173.991 176.300 0.123 0.000 1.180 5 M CA -1.597 53.813 55.300 0.183 0.000 1.127 5 M CB 0.812 33.437 32.600 0.041 0.000 1.546 5 M HN 0.103 nan 8.290 nan 0.000 0.461 6 P HA 0.090 nan 4.420 nan 0.000 0.268 6 P C -1.694 175.693 177.300 0.146 0.000 1.208 6 P CA -0.079 63.088 63.100 0.111 0.000 0.777 6 P CB 0.483 32.249 31.700 0.110 0.000 0.875 7 Q N 1.848 121.702 119.800 0.091 0.000 2.320 7 Q HA 0.413 4.733 4.340 -0.034 0.000 0.272 7 Q C -2.774 173.221 176.000 -0.007 0.000 1.023 7 Q CA -1.911 53.951 55.803 0.098 0.000 0.855 7 Q CB 1.974 30.755 28.738 0.072 0.000 1.367 7 Q HN 0.215 nan 8.270 nan 0.000 0.406 8 P HA 0.061 nan 4.420 nan 0.000 0.277 8 P C -1.145 176.108 177.300 -0.077 0.000 1.276 8 P CA -0.294 62.740 63.100 -0.109 0.000 0.788 8 P CB 0.421 32.035 31.700 -0.144 0.000 1.114 9 K N -0.337 120.012 120.400 -0.085 0.000 2.485 9 K HA 0.187 4.486 4.320 -0.034 0.000 0.277 9 K C 0.036 176.556 176.600 -0.135 0.000 0.990 9 K CA -0.086 56.119 56.287 -0.137 0.000 0.994 9 K CB -0.519 31.865 32.500 -0.192 0.000 0.906 9 K HN 0.542 nan 8.250 nan 0.000 0.488 10 T N -0.687 113.745 114.554 -0.203 0.000 2.950 10 T HA 0.521 4.851 4.350 -0.034 0.000 0.288 10 T C -0.382 174.145 174.700 -0.288 0.000 1.035 10 T CA -0.886 61.155 62.100 -0.099 0.000 1.028 10 T CB 0.573 69.406 68.868 -0.057 0.000 1.109 10 T HN 0.489 nan 8.240 nan 0.000 0.514 11 F N 0.974 120.893 119.950 -0.053 0.000 2.564 11 F HA 0.560 5.065 4.527 -0.037 0.000 0.329 11 F C 1.490 177.274 175.800 -0.027 0.000 1.458 11 F CA -0.210 57.770 58.000 -0.034 0.000 1.117 11 F CB 0.308 39.291 39.000 -0.028 0.000 1.383 11 F HN 1.235 nan 8.300 nan 0.000 0.571 12 G N 1.896 110.735 108.800 0.065 0.000 2.651 12 G HA2 -0.440 3.499 3.960 -0.034 0.000 0.315 12 G HA3 -0.440 3.499 3.960 -0.034 0.000 0.315 12 G C 1.395 176.326 174.900 0.051 0.000 1.258 12 G CA 0.890 46.017 45.100 0.044 0.000 1.002 12 G HN 0.604 nan 8.290 nan 0.000 0.551 13 E N 0.704 120.932 120.200 0.047 0.000 2.268 13 E HA 0.113 4.443 4.350 -0.034 0.000 0.195 13 E C 2.451 179.075 176.600 0.039 0.000 0.995 13 E CA 1.286 57.707 56.400 0.035 0.000 0.836 13 E CB -0.203 29.515 29.700 0.029 0.000 0.763 13 E HN 0.568 nan 8.360 nan 0.000 0.491 14 L N 0.391 121.649 121.223 0.059 0.000 2.552 14 L HA 0.015 4.335 4.340 -0.034 0.000 0.227 14 L C 0.824 177.718 176.870 0.040 0.000 1.146 14 L CA 0.100 54.966 54.840 0.043 0.000 0.858 14 L CB -0.557 41.519 42.059 0.027 0.000 0.969 14 L HN 0.079 nan 8.230 nan 0.000 0.451 15 K N 0.005 120.440 120.400 0.058 0.000 1.791 15 K HA -0.351 3.949 4.320 -0.034 0.000 0.140 15 K C 0.645 177.265 176.600 0.033 0.000 1.312 15 K CA 2.153 58.449 56.287 0.016 0.000 0.382 15 K CB -1.159 31.319 32.500 -0.037 0.000 0.635 15 K HN 0.235 nan 8.250 nan 0.000 0.838 16 N N 1.165 119.759 118.700 -0.178 0.000 2.353 16 N HA 0.027 4.746 4.740 -0.034 0.000 0.185 16 N C 1.418 176.781 175.510 -0.245 0.000 1.098 16 N CA 0.183 53.025 53.050 -0.348 0.000 0.872 16 N CB 0.042 37.841 38.487 -1.145 0.000 0.970 16 N HN 0.253 nan 8.380 nan 0.000 0.467 17 L N 2.022 123.181 121.223 -0.106 0.000 2.051 17 L HA -0.103 4.216 4.340 -0.034 0.000 0.214 17 L C -1.066 175.788 176.870 -0.028 0.000 1.076 17 L CA 2.085 56.953 54.840 0.047 0.000 0.758 17 L CB -1.034 41.041 42.059 0.027 0.000 0.890 17 L HN 0.079 nan 8.230 nan 0.000 0.433 18 P HA -0.093 nan 4.420 nan 0.000 0.226 18 P C 2.037 179.156 177.300 -0.301 0.000 1.153 18 P CA 0.914 63.734 63.100 -0.468 0.000 0.777 18 P CB -0.015 30.989 31.700 -1.161 0.000 0.794 19 L N -1.313 119.844 121.223 -0.111 0.000 2.187 19 L HA -0.143 4.177 4.340 -0.034 0.000 0.213 19 L C 1.848 178.779 176.870 0.102 0.000 1.100 19 L CA 1.265 56.163 54.840 0.096 0.000 0.765 19 L CB -0.729 41.494 42.059 0.274 0.000 0.904 19 L HN 0.040 nan 8.230 nan 0.000 0.437 20 L N -0.604 120.698 121.223 0.131 0.000 2.611 20 L HA 0.050 4.370 4.340 -0.034 0.000 0.229 20 L C 0.612 177.490 176.870 0.014 0.000 1.137 20 L CA -0.165 54.711 54.840 0.061 0.000 0.901 20 L CB -0.411 41.691 42.059 0.070 0.000 1.098 20 L HN 0.160 nan 8.230 nan 0.000 0.456 21 N N 1.376 120.066 118.700 -0.016 0.000 2.968 21 N HA 0.068 4.787 4.740 -0.034 0.000 0.271 21 N C -0.503 174.992 175.510 -0.025 0.000 1.174 21 N CA 0.316 53.347 53.050 -0.032 0.000 1.096 21 N CB 0.118 38.566 38.487 -0.066 0.000 1.403 21 N HN 0.042 nan 8.380 nan 0.000 0.522 22 T N -0.456 114.089 114.554 -0.014 0.000 2.840 22 T HA 0.195 4.524 4.350 -0.034 0.000 0.317 22 T C -0.151 174.542 174.700 -0.011 0.000 1.401 22 T CA -0.628 61.465 62.100 -0.012 0.000 1.028 22 T CB 0.781 69.644 68.868 -0.009 0.000 1.317 22 T HN 0.071 nan 8.240 nan 0.000 0.495 23 D N 1.616 122.009 120.400 -0.013 0.000 2.317 23 D HA 0.131 4.750 4.640 -0.034 0.000 0.211 23 D C 0.319 176.610 176.300 -0.015 0.000 0.966 23 D CA 0.874 54.866 54.000 -0.013 0.000 0.876 23 D CB 0.348 41.139 40.800 -0.016 0.000 0.927 23 D HN 0.439 nan 8.370 nan 0.000 0.519 24 K N 0.870 121.260 120.400 -0.016 0.000 2.877 24 K HA 0.171 4.471 4.320 -0.034 0.000 0.176 24 K C -1.948 174.644 176.600 -0.014 0.000 1.075 24 K CA -1.205 55.071 56.287 -0.018 0.000 0.939 24 K CB 2.252 34.737 32.500 -0.025 0.000 1.237 24 K HN -0.088 nan 8.250 nan 0.000 0.607 25 P HA -0.141 nan 4.420 nan 0.000 0.216 25 P C 1.444 178.717 177.300 -0.046 0.000 1.153 25 P CA 0.831 63.910 63.100 -0.034 0.000 0.844 25 P CB 0.279 31.956 31.700 -0.038 0.000 0.787 26 V N 0.647 120.549 119.914 -0.019 0.000 2.332 26 V HA -0.260 3.840 4.120 -0.034 0.000 0.248 26 V C 2.817 178.926 176.094 0.026 0.000 1.055 26 V CA 1.992 64.291 62.300 -0.002 0.000 1.038 26 V CB -1.468 30.378 31.823 0.038 0.000 0.651 26 V HN 0.135 nan 8.190 nan 0.000 0.450 27 Q N -0.383 119.448 119.800 0.050 0.000 2.124 27 Q HA -0.141 4.179 4.340 -0.034 0.000 0.202 27 Q C 2.403 178.422 176.000 0.032 0.000 0.977 27 Q CA 1.627 57.476 55.803 0.078 0.000 0.850 27 Q CB -0.410 28.367 28.738 0.065 0.000 0.901 27 Q HN 0.691 nan 8.270 nan 0.000 0.429 28 A N 0.849 123.668 122.820 -0.001 0.000 1.877 28 A HA -0.171 4.129 4.320 -0.034 0.000 0.216 28 A C 2.049 179.605 177.584 -0.046 0.000 1.186 28 A CA 1.169 53.195 52.037 -0.018 0.000 0.620 28 A CB -0.678 18.310 19.000 -0.019 0.000 0.822 28 A HN 0.297 nan 8.150 nan 0.000 0.443 29 L N -1.214 119.964 121.223 -0.076 0.000 2.083 29 L HA -0.190 4.130 4.340 -0.034 0.000 0.209 29 L C 2.840 179.695 176.870 -0.026 0.000 1.083 29 L CA 1.368 56.144 54.840 -0.106 0.000 0.752 29 L CB -0.416 41.482 42.059 -0.268 0.000 0.899 29 L HN 0.418 nan 8.230 nan 0.000 0.433 30 M N -0.589 119.008 119.600 -0.005 0.000 2.117 30 M HA -0.260 4.199 4.480 -0.034 0.000 0.262 30 M C 2.372 178.673 176.300 0.001 0.000 1.065 30 M CA 1.740 57.049 55.300 0.016 0.000 1.114 30 M CB -0.332 32.291 32.600 0.038 0.000 1.361 30 M HN 0.098 nan 8.290 nan 0.000 0.408 31 K N 1.085 121.479 120.400 -0.010 0.000 2.057 31 K HA -0.149 4.151 4.320 -0.034 0.000 0.207 31 K C 1.666 178.218 176.600 -0.081 0.000 1.049 31 K CA 1.436 57.706 56.287 -0.028 0.000 0.931 31 K CB -0.158 32.331 32.500 -0.019 0.000 0.714 31 K HN 0.258 nan 8.250 nan 0.000 0.440 32 I N 1.006 121.488 120.570 -0.148 0.000 2.163 32 I HA -0.295 3.854 4.170 -0.034 0.000 0.243 32 I C 2.489 178.414 176.117 -0.319 0.000 1.085 32 I CA 1.299 62.402 61.300 -0.328 0.000 1.347 32 I CB -0.471 37.181 38.000 -0.579 0.000 1.044 32 I HN 0.260 nan 8.210 nan 0.000 0.408 33 A N 0.518 123.271 122.820 -0.113 0.000 1.917 33 A HA -0.293 4.007 4.320 -0.034 0.000 0.219 33 A C 1.972 179.574 177.584 0.030 0.000 1.182 33 A CA 2.346 54.450 52.037 0.111 0.000 0.633 33 A CB -0.699 18.416 19.000 0.192 0.000 0.819 33 A HN 0.397 nan 8.150 nan 0.000 0.448 34 D N -0.572 119.824 120.400 -0.007 0.000 2.117 34 D HA -0.119 4.501 4.640 -0.034 0.000 0.197 34 D C 1.963 178.252 176.300 -0.017 0.000 0.987 34 D CA 1.567 55.564 54.000 -0.005 0.000 0.829 34 D CB -0.310 40.485 40.800 -0.008 0.000 0.961 34 D HN 0.680 nan 8.370 nan 0.000 0.460 35 E N -0.207 119.962 120.200 -0.052 0.000 2.072 35 E HA -0.006 4.324 4.350 -0.034 0.000 0.190 35 E C 2.011 178.584 176.600 -0.045 0.000 0.982 35 E CA 0.549 56.915 56.400 -0.057 0.000 0.803 35 E CB 0.141 29.787 29.700 -0.090 0.000 0.755 35 E HN 0.234 nan 8.360 nan 0.000 0.453 36 L N -0.967 120.220 121.223 -0.059 0.000 2.590 36 L HA 0.291 4.611 4.340 -0.034 0.000 0.227 36 L C 1.106 178.015 176.870 0.065 0.000 1.099 36 L CA 0.088 54.919 54.840 -0.016 0.000 0.872 36 L CB 0.161 42.172 42.059 -0.080 0.000 1.088 36 L HN 0.247 nan 8.230 nan 0.000 0.479 37 G N 1.733 110.578 108.800 0.076 0.000 2.508 37 G HA2 -0.286 3.653 3.960 -0.034 0.000 0.220 37 G HA3 -0.286 3.653 3.960 -0.034 0.000 0.220 37 G C 0.532 175.506 174.900 0.124 0.000 1.287 37 G CA 0.153 45.308 45.100 0.091 0.000 0.916 37 G HN 0.422 nan 8.290 nan 0.000 0.574 38 E N -0.485 119.768 120.200 0.089 0.000 2.347 38 E HA 0.236 4.565 4.350 -0.034 0.000 0.196 38 E C 1.216 177.818 176.600 0.003 0.000 1.008 38 E CA 1.163 57.594 56.400 0.052 0.000 0.852 38 E CB 0.711 30.439 29.700 0.046 0.000 0.783 38 E HN 0.802 nan 8.360 nan 0.000 0.505 39 I N 0.451 121.026 120.570 0.009 0.000 2.692 39 I HA 0.402 4.551 4.170 -0.034 0.000 0.293 39 I C -1.753 174.401 176.117 0.062 0.000 1.200 39 I CA -1.326 59.907 61.300 -0.110 0.000 1.036 39 I CB 1.582 39.360 38.000 -0.371 0.000 1.258 39 I HN 0.068 nan 8.210 nan 0.000 0.421 40 F N 4.993 124.927 119.950 -0.027 0.000 2.601 40 F HA 0.584 5.091 4.527 -0.033 0.000 0.309 40 F C -1.178 174.675 175.800 0.089 0.000 1.089 40 F CA -1.024 56.991 58.000 0.025 0.000 0.940 40 F CB 1.106 40.144 39.000 0.063 0.000 1.273 40 F HN 0.281 nan 8.300 nan 0.000 0.450 41 K N 2.134 122.693 120.400 0.264 0.000 2.218 41 K HA 0.461 4.761 4.320 -0.034 0.000 0.276 41 K C -2.044 174.804 176.600 0.413 0.000 1.022 41 K CA -0.432 55.982 56.287 0.213 0.000 0.946 41 K CB 0.847 33.422 32.500 0.126 0.000 1.000 41 K HN 0.759 nan 8.250 nan 0.000 0.468 42 F N 3.303 123.386 119.950 0.222 0.000 2.553 42 F HA 0.288 4.794 4.527 -0.036 0.000 0.335 42 F C -0.906 174.991 175.800 0.162 0.000 1.148 42 F CA -0.483 57.681 58.000 0.274 0.000 0.963 42 F CB 1.486 40.754 39.000 0.446 0.000 1.217 42 F HN 0.556 nan 8.300 nan 0.000 0.441 43 E N 3.941 124.046 120.200 -0.159 0.000 2.195 43 E HA 0.806 5.136 4.350 -0.034 0.000 0.271 43 E C -1.108 175.431 176.600 -0.100 0.000 0.923 43 E CA -1.006 55.365 56.400 -0.049 0.000 0.790 43 E CB 2.016 31.691 29.700 -0.043 0.000 1.155 43 E HN 0.662 nan 8.360 nan 0.000 0.402 44 A N 3.125 125.970 122.820 0.042 0.000 2.485 44 A HA 0.664 4.964 4.320 -0.034 0.000 0.292 44 A C -2.635 174.974 177.584 0.042 0.000 1.147 44 A CA -1.822 50.248 52.037 0.054 0.000 0.750 44 A CB 0.977 20.062 19.000 0.142 0.000 1.331 44 A HN 0.376 nan 8.150 nan 0.000 0.419 45 P HA 0.252 nan 4.420 nan 0.000 0.258 45 P C 0.881 178.201 177.300 0.035 0.000 1.187 45 P CA 2.312 65.431 63.100 0.032 0.000 0.767 45 P CB 0.307 32.026 31.700 0.031 0.000 0.770 46 G N 2.447 111.264 108.800 0.028 0.000 2.155 46 G HA2 -0.276 3.664 3.960 -0.034 0.000 0.257 46 G HA3 -0.276 3.664 3.960 -0.034 0.000 0.257 46 G C 0.234 175.151 174.900 0.028 0.000 0.983 46 G CA -0.242 44.873 45.100 0.025 0.000 0.676 46 G HN 0.639 nan 8.290 nan 0.000 0.528 47 R N -1.061 119.463 120.500 0.041 0.000 2.626 47 R HA 0.624 4.943 4.340 -0.034 0.000 0.274 47 R C -1.345 174.999 176.300 0.073 0.000 1.031 47 R CA -0.491 55.641 56.100 0.053 0.000 0.898 47 R CB 2.466 32.808 30.300 0.069 0.000 1.222 47 R HN 0.296 nan 8.270 nan 0.000 0.455 48 V N 1.191 121.145 119.914 0.068 0.000 2.808 48 V HA 0.535 4.635 4.120 -0.034 0.000 0.308 48 V C -0.417 175.711 176.094 0.056 0.000 1.099 48 V CA -0.745 61.604 62.300 0.083 0.000 0.920 48 V CB 2.076 33.932 31.823 0.054 0.000 1.014 48 V HN 0.849 nan 8.190 nan 0.000 0.425 49 T N 3.342 117.942 114.554 0.076 0.000 2.883 49 T HA 0.728 5.058 4.350 -0.034 0.000 0.296 49 T C -1.190 173.448 174.700 -0.102 0.000 1.117 49 T CA -0.712 61.343 62.100 -0.075 0.000 1.006 49 T CB 1.902 70.629 68.868 -0.236 0.000 1.191 49 T HN 0.706 nan 8.240 nan 0.000 0.508 50 R N 1.559 121.897 120.500 -0.271 0.000 2.480 50 R HA 0.485 4.805 4.340 -0.034 0.000 0.306 50 R C -1.474 174.505 176.300 -0.536 0.000 0.958 50 R CA -0.575 55.345 56.100 -0.299 0.000 0.861 50 R CB 1.214 31.377 30.300 -0.228 0.000 1.171 50 R HN 0.509 nan 8.270 nan 0.000 0.445 51 Y N 3.182 123.086 120.300 -0.660 0.000 2.350 51 Y HA 0.299 4.831 4.550 -0.030 0.000 0.340 51 Y C -0.283 175.250 175.900 -0.612 0.000 1.006 51 Y CA -0.612 57.024 58.100 -0.774 0.000 1.166 51 Y CB 0.877 38.594 38.460 -1.239 0.000 1.168 51 Y HN 0.253 nan 8.280 nan 0.000 0.502 52 L N 2.318 123.355 121.223 -0.309 0.000 2.317 52 L HA 0.430 4.749 4.340 -0.034 0.000 0.281 52 L C 0.596 177.366 176.870 -0.166 0.000 1.024 52 L CA 0.304 55.000 54.840 -0.240 0.000 0.810 52 L CB 1.961 43.851 42.059 -0.282 0.000 1.240 52 L HN 0.620 nan 8.230 nan 0.000 0.427 53 S N -0.983 114.663 115.700 -0.090 0.000 2.687 53 S HA 0.119 4.569 4.470 -0.034 0.000 0.247 53 S C 0.336 174.928 174.600 -0.013 0.000 1.050 53 S CA -0.153 58.022 58.200 -0.043 0.000 1.063 53 S CB 0.540 63.752 63.200 0.019 0.000 1.039 53 S HN 0.679 nan 8.310 nan 0.000 0.580 54 S N 1.103 116.795 115.700 -0.013 0.000 2.509 54 S HA 0.407 4.857 4.470 -0.034 0.000 0.297 54 S C 0.696 175.308 174.600 0.020 0.000 1.118 54 S CA -0.563 57.649 58.200 0.021 0.000 1.074 54 S CB 1.598 64.816 63.200 0.029 0.000 1.038 54 S HN 0.103 nan 8.310 nan 0.000 0.498 55 Q N 1.828 121.661 119.800 0.055 0.000 2.170 55 Q HA -0.181 4.138 4.340 -0.034 0.000 0.203 55 Q C 2.067 178.094 176.000 0.044 0.000 0.976 55 Q CA 1.363 57.205 55.803 0.065 0.000 0.858 55 Q CB -0.253 28.529 28.738 0.074 0.000 0.907 55 Q HN 0.899 nan 8.270 nan 0.000 0.433 56 R N 0.022 120.542 120.500 0.034 0.000 2.091 56 R HA -0.134 4.186 4.340 -0.034 0.000 0.238 56 R C 2.296 178.612 176.300 0.027 0.000 1.136 56 R CA 1.407 57.527 56.100 0.033 0.000 0.959 56 R CB -0.207 30.115 30.300 0.035 0.000 0.856 56 R HN 0.326 nan 8.270 nan 0.000 0.437 57 L N -0.045 121.182 121.223 0.008 0.000 2.202 57 L HA 0.007 4.327 4.340 -0.034 0.000 0.205 57 L C 2.389 179.206 176.870 -0.088 0.000 1.083 57 L CA 0.445 55.270 54.840 -0.025 0.000 0.790 57 L CB -0.149 41.887 42.059 -0.038 0.000 0.942 57 L HN 0.167 nan 8.230 nan 0.000 0.452 58 I N 0.764 121.282 120.570 -0.087 0.000 2.493 58 I HA -0.280 3.869 4.170 -0.034 0.000 0.254 58 I C 2.604 178.648 176.117 -0.122 0.000 1.160 58 I CA 1.189 62.410 61.300 -0.131 0.000 1.445 58 I CB -0.243 37.700 38.000 -0.096 0.000 1.086 58 I HN 0.325 nan 8.210 nan 0.000 0.433 59 K N 1.141 121.529 120.400 -0.021 0.000 2.147 59 K HA -0.181 4.118 4.320 -0.034 0.000 0.205 59 K C 1.590 178.169 176.600 -0.036 0.000 1.049 59 K CA 1.474 57.783 56.287 0.037 0.000 0.936 59 K CB -0.335 32.274 32.500 0.181 0.000 0.722 59 K HN 0.368 nan 8.250 nan 0.000 0.446 60 E N 0.969 121.151 120.200 -0.029 0.000 2.072 60 E HA -0.092 4.238 4.350 -0.034 0.000 0.190 60 E C 2.197 178.752 176.600 -0.074 0.000 0.982 60 E CA 0.878 57.285 56.400 0.013 0.000 0.803 60 E CB -0.133 29.599 29.700 0.054 0.000 0.755 60 E HN 0.504 nan 8.360 nan 0.000 0.453 61 A N 0.653 123.268 122.820 -0.342 0.000 1.978 61 A HA -0.184 4.115 4.320 -0.034 0.000 0.220 61 A C 2.189 179.572 177.584 -0.335 0.000 1.170 61 A CA 1.006 52.625 52.037 -0.698 0.000 0.636 61 A CB -0.612 18.027 19.000 -0.602 0.000 0.810 61 A HN 0.348 nan 8.150 nan 0.000 0.448 62 C N 0.353 119.479 119.300 -0.290 0.000 2.576 62 C HA 0.082 4.521 4.460 -0.034 0.000 0.267 62 C C 0.872 175.758 174.990 -0.172 0.000 1.364 62 C CA -0.415 58.400 59.018 -0.339 0.000 1.723 62 C CB -1.363 25.829 27.740 -0.914 0.000 1.778 62 C HN 0.547 nan 8.230 nan 0.000 0.572 63 D N 1.536 121.928 120.400 -0.013 0.000 2.348 63 D HA 0.003 4.622 4.640 -0.034 0.000 0.259 63 D C 1.005 177.363 176.300 0.096 0.000 1.296 63 D CA 0.337 54.387 54.000 0.084 0.000 0.931 63 D CB 0.355 41.231 40.800 0.127 0.000 1.067 63 D HN 0.481 nan 8.370 nan 0.000 0.503 64 E N 1.374 121.601 120.200 0.046 0.000 2.333 64 E HA -0.150 4.179 4.350 -0.034 0.000 0.198 64 E C 1.763 178.353 176.600 -0.018 0.000 1.007 64 E CA 0.696 57.100 56.400 0.008 0.000 0.845 64 E CB 0.160 29.859 29.700 -0.001 0.000 0.766 64 E HN 0.526 nan 8.360 nan 0.000 0.507 65 S N 0.551 116.246 115.700 -0.007 0.000 2.436 65 S HA -0.043 4.406 4.470 -0.034 0.000 0.228 65 S C 1.845 176.382 174.600 -0.104 0.000 1.014 65 S CA 0.364 58.542 58.200 -0.037 0.000 0.950 65 S CB 0.090 63.282 63.200 -0.015 0.000 0.784 65 S HN 0.171 nan 8.310 nan 0.000 0.504 66 R N -0.783 119.636 120.500 -0.136 0.000 2.195 66 R HA 0.411 4.731 4.340 -0.034 0.000 0.197 66 R C -0.674 175.161 176.300 -0.776 0.000 0.990 66 R CA 0.318 56.171 56.100 -0.411 0.000 1.048 66 R CB 0.260 30.348 30.300 -0.353 0.000 0.997 66 R HN 0.389 nan 8.270 nan 0.000 0.502 67 F N 0.007 119.865 119.950 -0.152 0.000 2.578 67 F HA 0.336 4.843 4.527 -0.033 0.000 0.311 67 F C -0.414 175.192 175.800 -0.322 0.000 1.094 67 F CA -1.374 56.477 58.000 -0.249 0.000 0.923 67 F CB 1.955 40.847 39.000 -0.181 0.000 1.230 67 F HN -0.235 nan 8.300 nan 0.000 0.450 68 D N 1.047 121.204 120.400 -0.406 0.000 2.423 68 D HA 0.271 4.890 4.640 -0.034 0.000 0.235 68 D C -1.058 175.061 176.300 -0.302 0.000 1.011 68 D CA -0.846 52.910 54.000 -0.407 0.000 0.963 68 D CB 1.783 42.286 40.800 -0.495 0.000 1.349 68 D HN 0.495 nan 8.370 nan 0.000 0.508 69 K N 1.500 121.800 120.400 -0.166 0.000 2.451 69 K HA 0.110 4.410 4.320 -0.034 0.000 0.280 69 K C -0.479 176.182 176.600 0.102 0.000 1.020 69 K CA -0.165 56.069 56.287 -0.088 0.000 1.008 69 K CB 0.295 32.663 32.500 -0.218 0.000 0.917 69 K HN 0.352 nan 8.250 nan 0.000 0.478 70 N N 3.520 122.289 118.700 0.114 0.000 2.430 70 N HA 0.257 4.976 4.740 -0.034 0.000 0.298 70 N C -1.265 174.107 175.510 -0.230 0.000 1.130 70 N CA -0.695 52.458 53.050 0.171 0.000 0.894 70 N CB 0.863 39.507 38.487 0.261 0.000 1.209 70 N HN 0.514 nan 8.380 nan 0.000 0.503 71 L N 2.474 123.350 121.223 -0.578 0.000 2.295 71 L HA 0.279 4.598 4.340 -0.034 0.000 0.288 71 L C 0.719 177.426 176.870 -0.271 0.000 1.079 71 L CA -0.681 53.822 54.840 -0.562 0.000 0.830 71 L CB 0.212 41.743 42.059 -0.880 0.000 1.200 71 L HN 0.668 nan 8.230 nan 0.000 0.438 72 S N 1.513 117.089 115.700 -0.207 0.000 2.572 72 S HA -0.096 4.353 4.470 -0.034 0.000 0.262 72 S C 0.912 175.384 174.600 -0.214 0.000 1.375 72 S CA -0.271 57.829 58.200 -0.167 0.000 0.996 72 S CB 1.006 64.122 63.200 -0.139 0.000 0.892 72 S HN 0.638 nan 8.310 nan 0.000 0.562 73 Q N 1.311 120.986 119.800 -0.208 0.000 2.124 73 Q HA -0.028 4.291 4.340 -0.034 0.000 0.202 73 Q C 2.334 178.106 176.000 -0.380 0.000 0.977 73 Q CA 2.193 57.788 55.803 -0.346 0.000 0.850 73 Q CB -1.190 27.414 28.738 -0.223 0.000 0.901 73 Q HN 0.908 nan 8.270 nan 0.000 0.429 74 A N 0.097 122.830 122.820 -0.144 0.000 1.873 74 A HA -0.201 4.099 4.320 -0.034 0.000 0.218 74 A C 2.104 179.637 177.584 -0.086 0.000 1.193 74 A CA 1.679 53.698 52.037 -0.030 0.000 0.629 74 A CB -0.955 18.036 19.000 -0.014 0.000 0.826 74 A HN 0.448 nan 8.150 nan 0.000 0.447 75 L N -1.044 120.082 121.223 -0.162 0.000 2.083 75 L HA -0.192 4.127 4.340 -0.034 0.000 0.209 75 L C 2.597 179.317 176.870 -0.250 0.000 1.083 75 L CA 1.627 56.343 54.840 -0.208 0.000 0.752 75 L CB -0.438 41.470 42.059 -0.252 0.000 0.899 75 L HN 0.400 nan 8.230 nan 0.000 0.433 76 K N -0.490 119.726 120.400 -0.305 0.000 2.103 76 K HA -0.173 4.126 4.320 -0.034 0.000 0.207 76 K C 1.968 178.442 176.600 -0.209 0.000 1.048 76 K CA 1.421 57.522 56.287 -0.309 0.000 0.930 76 K CB -0.130 32.127 32.500 -0.405 0.000 0.716 76 K HN 0.101 nan 8.250 nan 0.000 0.444 77 F N 0.181 120.071 119.950 -0.099 0.000 2.234 77 F HA -0.100 4.406 4.527 -0.035 0.000 0.296 77 F C 2.175 177.904 175.800 -0.118 0.000 1.089 77 F CA 0.406 58.362 58.000 -0.074 0.000 1.343 77 F CB -0.814 38.146 39.000 -0.066 0.000 1.040 77 F HN -0.250 nan 8.300 nan 0.000 0.498 78 V N 0.185 120.049 119.914 -0.084 0.000 2.490 78 V HA -0.272 3.828 4.120 -0.034 0.000 0.250 78 V C 2.524 178.199 176.094 -0.698 0.000 1.061 78 V CA 1.780 63.752 62.300 -0.546 0.000 1.064 78 V CB -0.743 30.867 31.823 -0.356 0.000 0.670 78 V HN 0.236 nan 8.190 nan 0.000 0.461 79 R N 0.221 120.512 120.500 -0.348 0.000 2.193 79 R HA -0.184 4.135 4.340 -0.034 0.000 0.229 79 R C 1.848 178.042 176.300 -0.177 0.000 1.110 79 R CA 1.541 57.472 56.100 -0.282 0.000 0.988 79 R CB -0.295 29.880 30.300 -0.208 0.000 0.871 79 R HN 0.532 nan 8.270 nan 0.000 0.458 80 D N -0.140 120.236 120.400 -0.040 0.000 2.182 80 D HA -0.191 4.428 4.640 -0.034 0.000 0.201 80 D C 1.370 177.798 176.300 0.212 0.000 0.986 80 D CA 1.478 55.582 54.000 0.173 0.000 0.847 80 D CB -0.081 40.979 40.800 0.434 0.000 0.942 80 D HN 0.499 nan 8.370 nan 0.000 0.467 81 F N -1.519 118.501 119.950 0.117 0.000 2.712 81 F HA 0.554 5.060 4.527 -0.035 0.000 0.297 81 F C 1.910 177.808 175.800 0.163 0.000 1.114 81 F CA -0.197 57.863 58.000 0.099 0.000 1.305 81 F CB -0.287 38.701 39.000 -0.020 0.000 1.086 81 F HN -0.111 nan 8.300 nan 0.000 0.599 82 A N 0.948 123.681 122.820 -0.146 0.000 2.238 82 A HA 0.544 4.844 4.320 -0.034 0.000 0.210 82 A C 1.931 179.274 177.584 -0.401 0.000 1.179 82 A CA 0.620 52.614 52.037 -0.072 0.000 0.827 82 A CB -1.316 17.582 19.000 -0.171 0.000 0.856 82 A HN 0.714 nan 8.150 nan 0.000 0.488 83 G N 1.314 109.697 108.800 -0.694 0.000 2.627 83 G HA2 -0.405 3.534 3.960 -0.034 0.000 0.312 83 G HA3 -0.405 3.534 3.960 -0.034 0.000 0.312 83 G C 0.292 174.810 174.900 -0.637 0.000 1.299 83 G CA 0.668 45.079 45.100 -1.148 0.000 0.989 83 G HN 0.939 nan 8.290 nan 0.000 0.547 84 D N 1.664 121.739 120.400 -0.540 0.000 2.538 84 D HA 0.428 5.047 4.640 -0.034 0.000 0.234 84 D C 1.168 177.463 176.300 -0.008 0.000 1.191 84 D CA 0.774 54.686 54.000 -0.146 0.000 0.828 84 D CB -0.638 40.164 40.800 0.003 0.000 0.981 84 D HN 0.831 nan 8.370 nan 0.000 0.490 85 G N 0.065 108.846 108.800 -0.032 0.000 2.699 85 G HA2 0.120 4.059 3.960 -0.034 0.000 0.246 85 G HA3 0.120 4.059 3.960 -0.034 0.000 0.246 85 G C 1.087 176.041 174.900 0.090 0.000 1.219 85 G CA -0.630 44.534 45.100 0.106 0.000 0.866 85 G HN 0.282 nan 8.290 nan 0.000 0.572 86 L N 0.499 121.807 121.223 0.141 0.000 2.079 86 L HA -0.178 4.142 4.340 -0.034 0.000 0.210 86 L C 3.146 180.086 176.870 0.116 0.000 1.081 86 L CA 1.665 56.621 54.840 0.193 0.000 0.752 86 L CB -0.262 41.903 42.059 0.177 0.000 0.896 86 L HN 0.637 nan 8.230 nan 0.000 0.433 87 A N -0.939 121.864 122.820 -0.029 0.000 2.072 87 A HA -0.069 4.230 4.320 -0.034 0.000 0.216 87 A C 1.943 179.424 177.584 -0.172 0.000 1.156 87 A CA 1.422 53.396 52.037 -0.105 0.000 0.701 87 A CB -0.372 18.545 19.000 -0.138 0.000 0.816 87 A HN 0.461 nan 8.150 nan 0.000 0.458 88 T N -2.741 111.706 114.554 -0.179 0.000 3.174 88 T HA 0.344 4.673 4.350 -0.034 0.000 0.269 88 T C 0.254 174.761 174.700 -0.321 0.000 1.017 88 T CA 0.062 61.993 62.100 -0.282 0.000 0.899 88 T CB -0.011 68.692 68.868 -0.275 0.000 1.077 88 T HN 0.075 nan 8.240 nan 0.000 0.552 89 S N 1.293 116.861 115.700 -0.220 0.000 2.585 89 S HA 0.528 4.977 4.470 -0.034 0.000 0.277 89 S C -0.572 173.823 174.600 -0.343 0.000 1.241 89 S CA -0.974 57.132 58.200 -0.157 0.000 1.041 89 S CB 0.486 63.757 63.200 0.118 0.000 0.987 89 S HN 0.518 nan 8.310 nan 0.000 0.512 90 W N 1.095 122.243 121.300 -0.254 0.000 2.184 90 W HA 0.214 4.854 4.660 -0.033 0.000 0.338 90 W C 1.693 177.916 176.519 -0.493 0.000 1.257 90 W CA -0.402 56.676 57.345 -0.444 0.000 1.243 90 W CB -0.128 28.848 29.460 -0.805 0.000 1.122 90 W HN 0.601 nan 8.180 nan 0.000 0.585 91 T N 0.555 114.928 114.554 -0.303 0.000 2.881 91 T HA -0.248 4.081 4.350 -0.034 0.000 0.270 91 T C 1.444 176.126 174.700 -0.030 0.000 1.068 91 T CA 1.773 63.598 62.100 -0.459 0.000 1.131 91 T CB -0.382 68.204 68.868 -0.470 0.000 0.871 91 T HN 0.537 nan 8.240 nan 0.000 0.479 92 H N 0.191 119.346 119.070 0.143 0.000 2.539 92 H HA 0.313 4.849 4.556 -0.034 0.000 0.267 92 H C 0.281 175.707 175.328 0.164 0.000 0.982 92 H CA -0.042 56.088 56.048 0.138 0.000 1.146 92 H CB 0.061 29.869 29.762 0.076 0.000 1.382 92 H HN 0.350 nan 8.280 nan 0.000 0.577 93 E N 2.278 122.530 120.200 0.085 0.000 2.289 93 E HA 0.021 4.351 4.350 -0.034 0.000 0.278 93 E C 0.958 177.691 176.600 0.222 0.000 1.032 93 E CA -0.325 56.181 56.400 0.178 0.000 0.854 93 E CB 1.943 31.739 29.700 0.160 0.000 1.046 93 E HN 0.294 nan 8.360 nan 0.000 0.409 94 K N 3.353 123.862 120.400 0.183 0.000 2.113 94 K HA -0.227 4.073 4.320 -0.034 0.000 0.208 94 K C 1.096 177.785 176.600 0.148 0.000 1.047 94 K CA 1.426 57.807 56.287 0.156 0.000 0.928 94 K CB 0.128 32.699 32.500 0.118 0.000 0.716 94 K HN 0.337 nan 8.250 nan 0.000 0.446 95 N N -0.114 118.678 118.700 0.154 0.000 2.459 95 N HA -0.130 4.589 4.740 -0.034 0.000 0.181 95 N C 1.061 176.655 175.510 0.140 0.000 1.046 95 N CA 0.794 53.924 53.050 0.134 0.000 0.904 95 N CB -0.208 38.363 38.487 0.140 0.000 0.964 95 N HN 0.382 nan 8.380 nan 0.000 0.444 96 W N 2.211 123.547 121.300 0.060 0.000 2.381 96 W HA -0.136 4.504 4.660 -0.034 0.000 0.321 96 W C 2.347 178.918 176.519 0.087 0.000 1.196 96 W CA 1.536 58.908 57.345 0.045 0.000 1.304 96 W CB -0.453 29.000 29.460 -0.012 0.000 1.166 96 W HN -0.151 nan 8.180 nan 0.000 0.473 97 K N 0.849 121.181 120.400 -0.112 0.000 2.097 97 K HA -0.169 4.131 4.320 -0.034 0.000 0.206 97 K C 2.057 178.526 176.600 -0.219 0.000 1.049 97 K CA 1.862 57.934 56.287 -0.359 0.000 0.933 97 K CB -0.349 32.189 32.500 0.063 0.000 0.717 97 K HN 0.074 nan 8.250 nan 0.000 0.442 98 K N -0.455 119.896 120.400 -0.081 0.000 1.991 98 K HA -0.137 4.162 4.320 -0.034 0.000 0.212 98 K C 2.123 178.680 176.600 -0.072 0.000 1.049 98 K CA 1.547 57.807 56.287 -0.044 0.000 0.932 98 K CB -0.341 32.167 32.500 0.013 0.000 0.717 98 K HN 0.229 nan 8.250 nan 0.000 0.441 99 A N 0.808 123.584 122.820 -0.073 0.000 1.933 99 A HA -0.239 4.060 4.320 -0.034 0.000 0.218 99 A C 1.949 179.486 177.584 -0.080 0.000 1.175 99 A CA 1.978 53.996 52.037 -0.032 0.000 0.628 99 A CB -0.839 18.184 19.000 0.039 0.000 0.814 99 A HN 0.447 nan 8.150 nan 0.000 0.444 100 H N 0.662 119.492 119.070 -0.400 0.000 2.290 100 H HA -0.140 4.396 4.556 -0.034 0.000 0.298 100 H C 1.965 177.152 175.328 -0.235 0.000 1.087 100 H CA 2.344 58.125 56.048 -0.444 0.000 1.291 100 H CB -0.138 28.985 29.762 -1.065 0.000 1.369 100 H HN 0.420 nan 8.280 nan 0.000 0.492 101 N N 0.076 118.628 118.700 -0.247 0.000 2.166 101 N HA -0.109 4.611 4.740 -0.034 0.000 0.186 101 N C 2.146 177.575 175.510 -0.135 0.000 1.019 101 N CA 1.439 54.371 53.050 -0.197 0.000 0.856 101 N CB -0.220 38.209 38.487 -0.097 0.000 0.993 101 N HN 0.456 nan 8.380 nan 0.000 0.426 102 I N 0.355 120.872 120.570 -0.088 0.000 2.353 102 I HA -0.141 4.008 4.170 -0.034 0.000 0.248 102 I C 1.672 177.751 176.117 -0.064 0.000 1.119 102 I CA 0.836 62.112 61.300 -0.040 0.000 1.417 102 I CB 0.050 38.048 38.000 -0.003 0.000 1.078 102 I HN 0.051 nan 8.210 nan 0.000 0.421 103 L N -0.891 120.290 121.223 -0.070 0.000 2.513 103 L HA 0.004 4.324 4.340 -0.034 0.000 0.222 103 L C 2.144 179.009 176.870 -0.009 0.000 1.096 103 L CA -0.144 54.662 54.840 -0.057 0.000 0.857 103 L CB -0.067 42.025 42.059 0.054 0.000 1.026 103 L HN 0.192 nan 8.230 nan 0.000 0.469 104 L N 1.428 122.617 121.223 -0.056 0.000 2.079 104 L HA -0.100 4.219 4.340 -0.034 0.000 0.210 104 L C -0.333 176.522 176.870 -0.026 0.000 1.081 104 L CA 2.165 56.996 54.840 -0.014 0.000 0.752 104 L CB -1.611 40.328 42.059 -0.200 0.000 0.896 104 L HN 0.113 nan 8.230 nan 0.000 0.433 105 P HA -0.070 nan 4.420 nan 0.000 0.222 105 P C 1.624 178.681 177.300 -0.405 0.000 1.147 105 P CA 1.031 63.986 63.100 -0.242 0.000 0.790 105 P CB -0.036 31.511 31.700 -0.255 0.000 0.780 106 S N -1.558 113.792 115.700 -0.584 0.000 2.507 106 S HA -0.016 4.434 4.470 -0.034 0.000 0.235 106 S C 0.651 174.842 174.600 -0.682 0.000 0.988 106 S CA 0.872 58.660 58.200 -0.687 0.000 0.944 106 S CB -0.802 61.917 63.200 -0.802 0.000 0.762 106 S HN 0.195 nan 8.310 nan 0.000 0.526 107 F N 1.512 121.452 119.950 -0.017 0.000 2.735 107 F HA 0.295 4.802 4.527 -0.034 0.000 0.304 107 F C 1.108 176.930 175.800 0.037 0.000 1.119 107 F CA -0.765 57.291 58.000 0.093 0.000 1.280 107 F CB -0.127 38.931 39.000 0.097 0.000 0.994 107 F HN 0.014 nan 8.300 nan 0.000 0.520 108 S N -0.769 114.958 115.700 0.044 0.000 2.608 108 S HA 0.063 4.512 4.470 -0.034 0.000 0.261 108 S C 1.413 176.012 174.600 -0.001 0.000 1.314 108 S CA -0.408 57.798 58.200 0.010 0.000 0.992 108 S CB 1.188 64.358 63.200 -0.051 0.000 0.935 108 S HN 0.259 nan 8.310 nan 0.000 0.564 109 Q N 0.496 120.294 119.800 -0.003 0.000 2.112 109 Q HA -0.176 4.143 4.340 -0.034 0.000 0.206 109 Q C 2.210 178.131 176.000 -0.132 0.000 0.987 109 Q CA 2.247 58.038 55.803 -0.021 0.000 0.858 109 Q CB -0.636 28.098 28.738 -0.006 0.000 0.905 109 Q HN 0.890 nan 8.270 nan 0.000 0.420 110 Q N -1.001 118.714 119.800 -0.140 0.000 2.119 110 Q HA 0.011 4.330 4.340 -0.034 0.000 0.201 110 Q C 1.843 177.683 176.000 -0.266 0.000 0.972 110 Q CA 1.613 57.299 55.803 -0.196 0.000 0.847 110 Q CB -0.454 28.197 28.738 -0.146 0.000 0.903 110 Q HN 0.468 nan 8.270 nan 0.000 0.433 111 A N -0.036 122.622 122.820 -0.270 0.000 1.908 111 A HA -0.218 4.082 4.320 -0.034 0.000 0.218 111 A C 1.967 179.163 177.584 -0.646 0.000 1.181 111 A CA 1.711 53.463 52.037 -0.475 0.000 0.627 111 A CB -0.524 18.241 19.000 -0.392 0.000 0.818 111 A HN 0.362 nan 8.150 nan 0.000 0.445 112 M N -0.286 119.162 119.600 -0.254 0.000 2.086 112 M HA -0.128 4.331 4.480 -0.034 0.000 0.261 112 M C 1.999 178.201 176.300 -0.163 0.000 1.067 112 M CA 1.726 57.010 55.300 -0.027 0.000 1.116 112 M CB -1.199 31.472 32.600 0.119 0.000 1.348 112 M HN 0.420 nan 8.290 nan 0.000 0.407 113 K N -0.313 119.807 120.400 -0.467 0.000 2.074 113 K HA -0.134 4.165 4.320 -0.034 0.000 0.209 113 K C 2.038 178.473 176.600 -0.275 0.000 1.048 113 K CA 1.452 57.341 56.287 -0.664 0.000 0.926 113 K CB -0.652 31.399 32.500 -0.749 0.000 0.713 113 K HN 0.496 nan 8.250 nan 0.000 0.444 114 G N 0.230 108.843 108.800 -0.313 0.000 2.450 114 G HA2 -0.233 3.707 3.960 -0.034 0.000 0.220 114 G HA3 -0.233 3.707 3.960 -0.034 0.000 0.220 114 G C 1.002 175.818 174.900 -0.140 0.000 1.130 114 G CA 0.786 45.726 45.100 -0.266 0.000 0.760 114 G HN 0.235 nan 8.290 nan 0.000 0.557 115 Y N -0.607 119.706 120.300 0.022 0.000 2.475 115 Y HA 0.096 4.626 4.550 -0.033 0.000 0.289 115 Y C 2.357 178.304 175.900 0.078 0.000 1.121 115 Y CA 0.071 58.205 58.100 0.055 0.000 1.257 115 Y CB -0.887 37.611 38.460 0.062 0.000 1.026 115 Y HN 0.431 nan 8.280 nan 0.000 0.555 116 H N 0.218 119.398 119.070 0.184 0.000 2.353 116 H HA -0.202 4.334 4.556 -0.034 0.000 0.298 116 H C 2.246 177.677 175.328 0.173 0.000 1.103 116 H CA 1.938 58.130 56.048 0.240 0.000 1.293 116 H CB -0.025 29.929 29.762 0.321 0.000 1.372 116 H HN 0.235 nan 8.280 nan 0.000 0.501 117 A N 0.185 123.113 122.820 0.181 0.000 1.898 117 A HA -0.155 4.145 4.320 -0.034 0.000 0.216 117 A C 2.489 180.105 177.584 0.052 0.000 1.181 117 A CA 1.711 53.813 52.037 0.109 0.000 0.620 117 A CB -0.605 18.461 19.000 0.111 0.000 0.819 117 A HN 0.532 nan 8.150 nan 0.000 0.442 118 M N -1.192 118.458 119.600 0.083 0.000 2.175 118 M HA -0.099 4.361 4.480 -0.034 0.000 0.264 118 M C 2.340 178.669 176.300 0.049 0.000 1.063 118 M CA 1.412 56.761 55.300 0.082 0.000 1.119 118 M CB -0.386 32.292 32.600 0.130 0.000 1.377 118 M HN 0.422 nan 8.290 nan 0.000 0.415 119 M N -0.640 118.966 119.600 0.010 0.000 2.108 119 M HA -0.196 4.264 4.480 -0.034 0.000 0.261 119 M C 2.128 178.382 176.300 -0.076 0.000 1.066 119 M CA 1.310 56.584 55.300 -0.044 0.000 1.107 119 M CB -0.565 31.976 32.600 -0.100 0.000 1.356 119 M HN 0.125 nan 8.290 nan 0.000 0.406 120 V N 0.576 120.408 119.914 -0.136 0.000 2.343 120 V HA -0.296 3.804 4.120 -0.034 0.000 0.247 120 V C 2.195 178.265 176.094 -0.041 0.000 1.051 120 V CA 2.048 64.287 62.300 -0.103 0.000 1.036 120 V CB -0.823 30.946 31.823 -0.091 0.000 0.654 120 V HN 0.534 nan 8.190 nan 0.000 0.451 121 D N 0.404 120.799 120.400 -0.009 0.000 2.126 121 D HA -0.214 4.406 4.640 -0.034 0.000 0.190 121 D C 2.039 178.347 176.300 0.013 0.000 1.001 121 D CA 1.890 55.898 54.000 0.013 0.000 0.841 121 D CB -0.002 40.823 40.800 0.041 0.000 0.949 121 D HN 0.320 nan 8.370 nan 0.000 0.446 122 I N 1.284 121.880 120.570 0.042 0.000 2.286 122 I HA -0.141 4.008 4.170 -0.034 0.000 0.245 122 I C 2.757 178.873 176.117 -0.001 0.000 1.104 122 I CA 0.834 62.187 61.300 0.089 0.000 1.397 122 I CB -1.705 36.389 38.000 0.158 0.000 1.072 122 I HN -0.019 nan 8.210 nan 0.000 0.417 123 A N 0.843 123.640 122.820 -0.038 0.000 1.908 123 A HA -0.141 4.158 4.320 -0.034 0.000 0.218 123 A C 2.578 180.059 177.584 -0.171 0.000 1.181 123 A CA 1.765 53.744 52.037 -0.097 0.000 0.627 123 A CB -0.966 17.993 19.000 -0.069 0.000 0.818 123 A HN 0.241 nan 8.150 nan 0.000 0.445 124 V N -0.003 119.827 119.914 -0.140 0.000 2.343 124 V HA -0.328 3.772 4.120 -0.034 0.000 0.247 124 V C 2.647 178.591 176.094 -0.250 0.000 1.051 124 V CA 2.250 64.449 62.300 -0.167 0.000 1.036 124 V CB -0.892 30.870 31.823 -0.102 0.000 0.654 124 V HN 0.641 nan 8.190 nan 0.000 0.451 125 Q N -0.752 118.886 119.800 -0.270 0.000 2.096 125 Q HA -0.219 4.101 4.340 -0.034 0.000 0.204 125 Q C 2.354 177.826 176.000 -0.880 0.000 0.982 125 Q CA 1.652 57.184 55.803 -0.452 0.000 0.850 125 Q CB -0.267 28.286 28.738 -0.309 0.000 0.901 125 Q HN 0.523 nan 8.270 nan 0.000 0.422 126 L N 0.470 121.118 121.223 -0.960 0.000 2.027 126 L HA -0.141 4.179 4.340 -0.034 0.000 0.206 126 L C 2.192 178.540 176.870 -0.870 0.000 1.074 126 L CA 1.254 55.410 54.840 -1.140 0.000 0.745 126 L CB -0.373 41.227 42.059 -0.764 0.000 0.898 126 L HN 0.117 nan 8.230 nan 0.000 0.433 127 V N 0.176 119.791 119.914 -0.498 0.000 2.343 127 V HA -0.262 3.838 4.120 -0.034 0.000 0.247 127 V C 2.710 178.752 176.094 -0.087 0.000 1.051 127 V CA 1.422 63.614 62.300 -0.179 0.000 1.036 127 V CB -0.581 31.130 31.823 -0.187 0.000 0.654 127 V HN 0.505 nan 8.190 nan 0.000 0.451 128 Q N 0.128 119.801 119.800 -0.211 0.000 2.124 128 Q HA -0.243 4.076 4.340 -0.034 0.000 0.202 128 Q C 2.284 178.215 176.000 -0.115 0.000 0.977 128 Q CA 1.764 57.482 55.803 -0.141 0.000 0.850 128 Q CB -0.404 28.234 28.738 -0.167 0.000 0.901 128 Q HN 0.661 nan 8.270 nan 0.000 0.429 129 K N -0.263 119.988 120.400 -0.249 0.000 2.032 129 K HA -0.172 4.127 4.320 -0.034 0.000 0.209 129 K C 1.812 178.476 176.600 0.107 0.000 1.048 129 K CA 1.346 57.548 56.287 -0.141 0.000 0.927 129 K CB -0.064 32.281 32.500 -0.257 0.000 0.712 129 K HN 0.154 nan 8.250 nan 0.000 0.441 130 W N 1.877 123.097 121.300 -0.133 0.000 2.381 130 W HA -0.055 4.585 4.660 -0.033 0.000 0.301 130 W C 1.970 178.492 176.519 0.004 0.000 1.205 130 W CA 0.386 57.613 57.345 -0.197 0.000 1.285 130 W CB -0.747 28.354 29.460 -0.598 0.000 1.133 130 W HN 0.188 nan 8.180 nan 0.000 0.521 131 E N 0.174 120.628 120.200 0.422 0.000 2.209 131 E HA -0.175 4.154 4.350 -0.034 0.000 0.196 131 E C 1.786 178.469 176.600 0.138 0.000 0.993 131 E CA 1.122 57.702 56.400 0.299 0.000 0.819 131 E CB -0.364 29.427 29.700 0.151 0.000 0.745 131 E HN 0.387 nan 8.360 nan 0.000 0.477 132 R N 0.128 120.681 120.500 0.090 0.000 2.317 132 R HA 0.202 4.522 4.340 -0.034 0.000 0.208 132 R C 0.678 176.991 176.300 0.022 0.000 0.914 132 R CA -0.183 55.939 56.100 0.036 0.000 1.060 132 R CB 0.197 30.501 30.300 0.007 0.000 1.015 132 R HN 0.040 nan 8.270 nan 0.000 0.498 133 L N 1.716 122.955 121.223 0.026 0.000 2.439 133 L HA 0.062 4.381 4.340 -0.034 0.000 0.269 133 L C 0.513 177.369 176.870 -0.023 0.000 1.179 133 L CA -0.130 54.699 54.840 -0.019 0.000 0.828 133 L CB 0.299 42.319 42.059 -0.066 0.000 1.106 133 L HN 0.165 nan 8.230 nan 0.000 0.467 134 N N 0.831 119.509 118.700 -0.037 0.000 2.379 134 N HA 0.300 5.020 4.740 -0.034 0.000 0.260 134 N C -0.138 175.346 175.510 -0.043 0.000 1.254 134 N CA -0.455 52.576 53.050 -0.031 0.000 0.958 134 N CB 0.789 39.259 38.487 -0.028 0.000 1.208 134 N HN 0.663 nan 8.380 nan 0.000 0.532 135 A N 0.190 122.990 122.820 -0.033 0.000 2.531 135 A HA 0.077 4.376 4.320 -0.034 0.000 0.236 135 A C 0.455 178.011 177.584 -0.047 0.000 1.062 135 A CA 0.162 52.176 52.037 -0.038 0.000 0.760 135 A CB -0.131 18.854 19.000 -0.025 0.000 0.995 135 A HN 0.793 nan 8.150 nan 0.000 0.501 136 D N -0.550 119.814 120.400 -0.060 0.000 2.837 136 D HA -0.141 4.479 4.640 -0.034 0.000 0.195 136 D C 0.233 176.494 176.300 -0.066 0.000 1.033 136 D CA 1.988 55.953 54.000 -0.059 0.000 1.021 136 D CB -1.281 39.504 40.800 -0.026 0.000 1.101 136 D HN 0.881 nan 8.370 nan 0.000 0.431 137 E N 0.731 120.879 120.200 -0.088 0.000 2.390 137 E HA 0.232 4.561 4.350 -0.034 0.000 0.261 137 E C 0.832 177.330 176.600 -0.171 0.000 1.076 137 E CA 0.024 56.349 56.400 -0.124 0.000 0.905 137 E CB 0.732 30.347 29.700 -0.142 0.000 0.984 137 E HN 0.471 nan 8.360 nan 0.000 0.427 138 H N -0.021 118.917 119.070 -0.221 0.000 2.855 138 H HA 0.545 5.082 4.556 -0.031 0.000 0.363 138 H C -0.821 174.342 175.328 -0.274 0.000 1.185 138 H CA -1.036 54.825 56.048 -0.311 0.000 1.174 138 H CB 0.929 30.530 29.762 -0.270 0.000 1.857 138 H HN 0.301 nan 8.280 nan 0.000 0.565 139 I N 1.225 121.675 120.570 -0.200 0.000 2.404 139 I HA 0.135 4.284 4.170 -0.034 0.000 0.293 139 I C -0.192 175.855 176.117 -0.118 0.000 0.992 139 I CA -0.571 60.548 61.300 -0.302 0.000 1.149 139 I CB 1.930 39.516 38.000 -0.690 0.000 1.315 139 I HN 0.494 nan 8.210 nan 0.000 0.446 140 E N 5.138 125.302 120.200 -0.061 0.000 2.014 140 E HA 0.153 4.482 4.350 -0.034 0.000 0.275 140 E C 0.586 177.154 176.600 -0.054 0.000 0.997 140 E CA -0.291 56.083 56.400 -0.044 0.000 0.804 140 E CB 1.574 31.277 29.700 0.005 0.000 1.090 140 E HN 0.446 nan 8.360 nan 0.000 0.401 141 V N 5.209 125.014 119.914 -0.181 0.000 2.244 141 V HA -0.169 3.930 4.120 -0.034 0.000 0.244 141 V C -0.981 175.121 176.094 0.013 0.000 1.042 141 V CA 1.611 63.839 62.300 -0.120 0.000 1.006 141 V CB -1.059 30.538 31.823 -0.376 0.000 0.641 141 V HN 0.555 nan 8.190 nan 0.000 0.446 142 P HA -0.104 nan 4.420 nan 0.000 0.218 142 P C 1.410 178.724 177.300 0.025 0.000 1.149 142 P CA 1.201 64.302 63.100 0.002 0.000 0.817 142 P CB 0.029 31.701 31.700 -0.046 0.000 0.785 143 E N -0.185 120.026 120.200 0.018 0.000 2.058 143 E HA -0.186 4.144 4.350 -0.034 0.000 0.194 143 E C 1.822 178.445 176.600 0.039 0.000 0.997 143 E CA 1.428 57.841 56.400 0.022 0.000 0.801 143 E CB -0.906 28.806 29.700 0.019 0.000 0.746 143 E HN 0.222 nan 8.360 nan 0.000 0.450 144 D N -0.698 119.769 120.400 0.113 0.000 2.144 144 D HA -0.084 4.536 4.640 -0.034 0.000 0.200 144 D C 1.727 178.122 176.300 0.159 0.000 0.978 144 D CA 0.760 54.880 54.000 0.201 0.000 0.833 144 D CB -0.026 41.029 40.800 0.426 0.000 0.961 144 D HN 0.107 nan 8.370 nan 0.000 0.470 145 M N 0.273 119.961 119.600 0.147 0.000 2.213 145 M HA -0.079 4.380 4.480 -0.034 0.000 0.263 145 M C 2.045 178.400 176.300 0.092 0.000 1.062 145 M CA 1.059 56.436 55.300 0.128 0.000 1.105 145 M CB -1.263 31.413 32.600 0.126 0.000 1.385 145 M HN -0.068 nan 8.290 nan 0.000 0.417 146 T N 0.095 114.684 114.554 0.059 0.000 2.857 146 T HA -0.058 4.272 4.350 -0.034 0.000 0.266 146 T C 2.006 176.651 174.700 -0.092 0.000 1.048 146 T CA 0.923 63.051 62.100 0.046 0.000 1.139 146 T CB -0.085 68.817 68.868 0.057 0.000 0.874 146 T HN 0.366 nan 8.240 nan 0.000 0.455 147 R N 0.454 120.837 120.500 -0.195 0.000 2.096 147 R HA -0.062 4.257 4.340 -0.034 0.000 0.240 147 R C 2.473 178.519 176.300 -0.423 0.000 1.139 147 R CA 1.348 57.155 56.100 -0.489 0.000 0.952 147 R CB -0.691 29.029 30.300 -0.966 0.000 0.854 147 R HN 0.312 nan 8.270 nan 0.000 0.436 148 L N 0.751 121.889 121.223 -0.142 0.000 2.027 148 L HA -0.175 4.145 4.340 -0.034 0.000 0.206 148 L C 2.580 179.508 176.870 0.097 0.000 1.074 148 L CA 2.194 57.106 54.840 0.120 0.000 0.745 148 L CB -0.508 41.686 42.059 0.224 0.000 0.898 148 L HN 0.312 nan 8.230 nan 0.000 0.433 149 T N -2.303 112.311 114.554 0.101 0.000 2.857 149 T HA -0.190 4.140 4.350 -0.034 0.000 0.266 149 T C 1.860 176.652 174.700 0.154 0.000 1.048 149 T CA 1.207 63.415 62.100 0.179 0.000 1.139 149 T CB -0.659 68.350 68.868 0.236 0.000 0.874 149 T HN 0.290 nan 8.240 nan 0.000 0.455 150 L N 1.905 123.095 121.223 -0.054 0.000 2.017 150 L HA 0.022 4.342 4.340 -0.034 0.000 0.208 150 L C 1.906 178.721 176.870 -0.091 0.000 1.073 150 L CA 2.045 56.689 54.840 -0.327 0.000 0.745 150 L CB -0.920 40.674 42.059 -0.774 0.000 0.894 150 L HN 0.083 nan 8.230 nan 0.000 0.432 151 D N -1.138 119.261 120.400 -0.001 0.000 2.144 151 D HA -0.155 4.465 4.640 -0.034 0.000 0.199 151 D C 2.085 178.527 176.300 0.238 0.000 0.984 151 D CA 1.675 55.790 54.000 0.191 0.000 0.834 151 D CB -0.204 40.681 40.800 0.141 0.000 0.955 151 D HN 0.382 nan 8.370 nan 0.000 0.465 152 T N 0.455 115.136 114.554 0.212 0.000 2.737 152 T HA -0.125 4.204 4.350 -0.034 0.000 0.265 152 T C 1.921 176.825 174.700 0.340 0.000 1.038 152 T CA 0.487 62.734 62.100 0.245 0.000 1.144 152 T CB -0.227 68.772 68.868 0.217 0.000 0.866 152 T HN 0.064 nan 8.240 nan 0.000 0.434 153 I N 1.638 122.426 120.570 0.364 0.000 2.315 153 I HA 0.028 4.178 4.170 -0.034 0.000 0.248 153 I C 2.445 178.797 176.117 0.392 0.000 1.117 153 I CA 1.058 62.560 61.300 0.337 0.000 1.404 153 I CB -0.937 37.239 38.000 0.294 0.000 1.071 153 I HN 0.247 nan 8.210 nan 0.000 0.419 154 G N 0.348 109.434 108.800 0.476 0.000 2.446 154 G HA2 -0.270 3.670 3.960 -0.034 0.000 0.217 154 G HA3 -0.270 3.670 3.960 -0.034 0.000 0.217 154 G C 1.606 176.727 174.900 0.367 0.000 1.168 154 G CA 1.162 46.603 45.100 0.568 0.000 0.771 154 G HN 0.420 nan 8.290 nan 0.000 0.551 155 L N 0.335 121.718 121.223 0.267 0.000 2.049 155 L HA 0.095 4.415 4.340 -0.034 0.000 0.203 155 L C 2.866 179.827 176.870 0.151 0.000 1.074 155 L CA 1.477 56.421 54.840 0.174 0.000 0.749 155 L CB -0.797 41.347 42.059 0.143 0.000 0.907 155 L HN 0.259 nan 8.230 nan 0.000 0.439 156 C N -0.001 119.395 119.300 0.160 0.000 2.429 156 C HA -0.033 4.407 4.460 -0.034 0.000 0.277 156 C C 2.715 177.669 174.990 -0.060 0.000 1.262 156 C CA 0.762 59.846 59.018 0.110 0.000 1.733 156 C CB -1.882 25.922 27.740 0.106 0.000 2.010 156 C HN 0.747 nan 8.230 nan 0.000 0.483 157 G N -1.282 107.398 108.800 -0.201 0.000 2.408 157 G HA2 0.003 3.943 3.960 -0.034 0.000 0.215 157 G HA3 0.003 3.943 3.960 -0.034 0.000 0.215 157 G C 1.017 175.350 174.900 -0.944 0.000 1.156 157 G CA 0.650 45.326 45.100 -0.706 0.000 0.793 157 G HN 0.550 nan 8.290 nan 0.000 0.535 158 F N -1.036 118.931 119.950 0.029 0.000 2.856 158 F HA 0.341 4.847 4.527 -0.034 0.000 0.338 158 F C 0.894 176.720 175.800 0.043 0.000 1.100 158 F CA -0.597 57.413 58.000 0.018 0.000 1.150 158 F CB -0.154 38.838 39.000 -0.013 0.000 1.101 158 F HN 0.098 nan 8.300 nan 0.000 0.548 159 N N 0.959 119.754 118.700 0.157 0.000 2.721 159 N HA -0.313 4.407 4.740 -0.034 0.000 0.249 159 N C -0.783 174.798 175.510 0.118 0.000 1.072 159 N CA 0.132 53.249 53.050 0.112 0.000 0.710 159 N CB -0.741 37.788 38.487 0.070 0.000 0.993 159 N HN 0.480 nan 8.380 nan 0.000 0.547 160 Y N 0.409 120.700 120.300 -0.015 0.000 2.393 160 Y HA 0.483 5.012 4.550 -0.035 0.000 0.341 160 Y C -0.286 175.484 175.900 -0.216 0.000 0.988 160 Y CA -0.825 57.175 58.100 -0.166 0.000 1.078 160 Y CB 1.029 39.306 38.460 -0.304 0.000 1.203 160 Y HN -0.039 nan 8.280 nan 0.000 0.453 161 R N 6.077 126.110 120.500 -0.778 0.000 2.239 161 R HA 0.217 4.536 4.340 -0.034 0.000 0.332 161 R C -0.260 175.713 176.300 -0.545 0.000 0.988 161 R CA -0.354 55.484 56.100 -0.438 0.000 0.859 161 R CB 0.458 30.593 30.300 -0.277 0.000 1.148 161 R HN 0.790 nan 8.270 nan 0.000 0.482 162 F N 1.223 121.087 119.950 -0.143 0.000 2.502 162 F HA -0.047 4.460 4.527 -0.032 0.000 0.298 162 F C 0.822 176.648 175.800 0.044 0.000 1.111 162 F CA 0.243 58.193 58.000 -0.084 0.000 1.445 162 F CB 0.058 38.914 39.000 -0.241 0.000 1.081 162 F HN 0.518 nan 8.300 nan 0.000 0.558 163 N N 0.269 119.085 118.700 0.194 0.000 2.725 163 N HA -0.201 4.519 4.740 -0.034 0.000 0.251 163 N C 0.984 176.680 175.510 0.310 0.000 1.031 163 N CA 0.849 54.068 53.050 0.282 0.000 0.720 163 N CB -1.335 37.229 38.487 0.128 0.000 0.930 163 N HN 0.183 nan 8.380 nan 0.000 0.543 164 S N -0.953 114.829 115.700 0.137 0.000 2.423 164 S HA 0.008 4.457 4.470 -0.034 0.000 0.231 164 S C 1.323 175.825 174.600 -0.163 0.000 1.014 164 S CA 0.514 58.687 58.200 -0.046 0.000 0.965 164 S CB -0.066 62.971 63.200 -0.272 0.000 0.785 164 S HN 0.426 nan 8.310 nan 0.000 0.495 165 F N 0.060 120.041 119.950 0.052 0.000 2.699 165 F HA 0.131 4.637 4.527 -0.035 0.000 0.298 165 F C 0.984 176.630 175.800 -0.256 0.000 1.154 165 F CA 0.095 58.025 58.000 -0.117 0.000 1.457 165 F CB -0.597 38.280 39.000 -0.205 0.000 1.106 165 F HN 0.245 nan 8.300 nan 0.000 0.585 166 Y N 0.557 120.942 120.300 0.142 0.000 2.461 166 Y HA 0.187 4.716 4.550 -0.034 0.000 0.277 166 Y C 0.754 176.692 175.900 0.062 0.000 1.182 166 Y CA -0.478 57.678 58.100 0.093 0.000 1.276 166 Y CB -0.116 38.386 38.460 0.071 0.000 1.087 166 Y HN -0.133 nan 8.280 nan 0.000 0.519 167 R N -1.006 119.574 120.500 0.133 0.000 2.686 167 R HA 0.323 4.643 4.340 -0.034 0.000 0.283 167 R C -0.746 175.582 176.300 0.047 0.000 0.978 167 R CA -0.542 55.609 56.100 0.086 0.000 0.897 167 R CB 1.514 31.862 30.300 0.079 0.000 1.192 167 R HN -0.049 nan 8.270 nan 0.000 0.457 168 D N 0.507 120.928 120.400 0.036 0.000 2.305 168 D HA -0.051 4.568 4.640 -0.034 0.000 0.206 168 D C 0.002 176.310 176.300 0.014 0.000 0.974 168 D CA 1.013 55.027 54.000 0.023 0.000 0.871 168 D CB 0.688 41.499 40.800 0.018 0.000 0.947 168 D HN 0.606 nan 8.370 nan 0.000 0.516 169 Q N -0.844 118.964 119.800 0.013 0.000 2.495 169 Q HA 0.648 4.968 4.340 -0.034 0.000 0.283 169 Q C -2.668 173.338 176.000 0.010 0.000 1.097 169 Q CA -1.967 53.841 55.803 0.008 0.000 0.836 169 Q CB 1.102 29.842 28.738 0.004 0.000 1.426 169 Q HN -0.238 nan 8.270 nan 0.000 0.459 170 P HA -0.044 nan 4.420 nan 0.000 0.269 170 P C -0.997 176.337 177.300 0.057 0.000 1.215 170 P CA -0.090 63.025 63.100 0.024 0.000 0.780 170 P CB 0.343 32.055 31.700 0.020 0.000 0.898 171 H N 3.980 123.046 119.070 -0.007 0.000 2.928 171 H HA -0.010 4.525 4.556 -0.035 0.000 0.338 171 H C -1.426 173.945 175.328 0.071 0.000 1.047 171 H CA -0.964 55.113 56.048 0.049 0.000 1.435 171 H CB 0.410 30.202 29.762 0.050 0.000 1.428 171 H HN 0.249 nan 8.280 nan 0.000 0.590 172 P HA -0.255 nan 4.420 nan 0.000 0.217 172 P C 1.539 178.931 177.300 0.153 0.000 1.158 172 P CA 1.405 64.507 63.100 0.004 0.000 0.887 172 P CB -0.262 31.393 31.700 -0.074 0.000 0.792 173 F N 0.010 120.117 119.950 0.262 0.000 2.063 173 F HA -0.280 4.227 4.527 -0.034 0.000 0.298 173 F C 2.162 177.984 175.800 0.037 0.000 1.105 173 F CA 1.677 59.777 58.000 0.167 0.000 1.215 173 F CB -0.866 38.245 39.000 0.185 0.000 0.972 173 F HN -0.191 nan 8.300 nan 0.000 0.483 174 I N -0.701 119.981 120.570 0.187 0.000 2.179 174 I HA -0.342 3.808 4.170 -0.034 0.000 0.242 174 I C 2.242 178.337 176.117 -0.037 0.000 1.088 174 I CA 1.812 63.141 61.300 0.049 0.000 1.357 174 I CB -0.950 37.089 38.000 0.065 0.000 1.051 174 I HN 0.210 nan 8.210 nan 0.000 0.409 175 T N 0.508 115.051 114.554 -0.018 0.000 2.635 175 T HA -0.203 4.126 4.350 -0.034 0.000 0.267 175 T C 2.068 176.712 174.700 -0.094 0.000 1.040 175 T CA 2.136 64.211 62.100 -0.042 0.000 1.156 175 T CB -0.308 68.544 68.868 -0.027 0.000 0.863 175 T HN 0.339 nan 8.240 nan 0.000 0.430 176 S N 1.203 116.814 115.700 -0.148 0.000 2.356 176 S HA -0.036 4.414 4.470 -0.034 0.000 0.223 176 S C 2.028 176.438 174.600 -0.316 0.000 1.032 176 S CA 1.173 59.238 58.200 -0.225 0.000 1.005 176 S CB -0.479 62.564 63.200 -0.262 0.000 0.867 176 S HN 0.422 nan 8.310 nan 0.000 0.449 177 M N 1.590 120.943 119.600 -0.411 0.000 2.073 177 M HA -0.164 4.296 4.480 -0.034 0.000 0.258 177 M C 2.012 178.203 176.300 -0.181 0.000 1.070 177 M CA 1.772 56.838 55.300 -0.389 0.000 1.103 177 M CB -0.479 31.906 32.600 -0.359 0.000 1.321 177 M HN 0.194 nan 8.290 nan 0.000 0.405 178 V N 0.236 120.090 119.914 -0.099 0.000 2.343 178 V HA -0.289 3.810 4.120 -0.034 0.000 0.247 178 V C 2.449 178.527 176.094 -0.028 0.000 1.051 178 V CA 2.257 64.538 62.300 -0.032 0.000 1.036 178 V CB -0.843 30.973 31.823 -0.012 0.000 0.654 178 V HN 0.526 nan 8.190 nan 0.000 0.451 179 R N -0.048 120.419 120.500 -0.055 0.000 2.070 179 R HA -0.157 4.163 4.340 -0.034 0.000 0.233 179 R C 2.355 178.658 176.300 0.006 0.000 1.137 179 R CA 1.768 57.850 56.100 -0.029 0.000 0.945 179 R CB -0.641 29.630 30.300 -0.048 0.000 0.845 179 R HN 0.500 nan 8.270 nan 0.000 0.430 180 A N 0.542 123.321 122.820 -0.070 0.000 1.908 180 A HA -0.167 4.133 4.320 -0.034 0.000 0.218 180 A C 2.172 179.883 177.584 0.212 0.000 1.181 180 A CA 1.431 53.460 52.037 -0.014 0.000 0.627 180 A CB -0.636 18.006 19.000 -0.596 0.000 0.818 180 A HN 0.345 nan 8.150 nan 0.000 0.445 181 L N -0.830 120.472 121.223 0.131 0.000 2.141 181 L HA -0.160 4.159 4.340 -0.034 0.000 0.209 181 L C 2.006 178.961 176.870 0.141 0.000 1.094 181 L CA 1.253 56.228 54.840 0.226 0.000 0.763 181 L CB -0.492 41.666 42.059 0.165 0.000 0.908 181 L HN 0.281 nan 8.230 nan 0.000 0.437 182 D N -0.399 120.050 120.400 0.081 0.000 2.117 182 D HA -0.198 4.422 4.640 -0.034 0.000 0.198 182 D C 2.032 178.341 176.300 0.016 0.000 0.982 182 D CA 0.950 54.975 54.000 0.041 0.000 0.828 182 D CB 0.065 40.877 40.800 0.021 0.000 0.967 182 D HN 0.220 nan 8.370 nan 0.000 0.464 183 E N 1.120 121.337 120.200 0.028 0.000 2.051 183 E HA -0.133 4.196 4.350 -0.034 0.000 0.192 183 E C 1.859 178.336 176.600 -0.204 0.000 0.991 183 E CA 1.706 58.060 56.400 -0.077 0.000 0.799 183 E CB -0.502 29.189 29.700 -0.015 0.000 0.748 183 E HN 0.124 nan 8.360 nan 0.000 0.449 184 A N 0.461 123.246 122.820 -0.058 0.000 1.948 184 A HA -0.202 4.097 4.320 -0.034 0.000 0.220 184 A C 2.211 179.779 177.584 -0.025 0.000 1.177 184 A CA 2.136 54.142 52.037 -0.051 0.000 0.636 184 A CB -0.524 18.639 19.000 0.272 0.000 0.815 184 A HN 0.331 nan 8.150 nan 0.000 0.449 185 M N -0.108 119.503 119.600 0.018 0.000 2.156 185 M HA -0.045 4.414 4.480 -0.034 0.000 0.264 185 M C 1.522 177.802 176.300 -0.033 0.000 1.067 185 M CA 1.065 56.385 55.300 0.034 0.000 1.131 185 M CB -1.657 30.964 32.600 0.035 0.000 1.368 185 M HN 0.377 nan 8.290 nan 0.000 0.416 186 N N 0.868 119.514 118.700 -0.090 0.000 2.348 186 N HA -0.141 4.579 4.740 -0.034 0.000 0.185 186 N C 1.447 176.832 175.510 -0.209 0.000 1.019 186 N CA 0.960 53.938 53.050 -0.119 0.000 0.880 186 N CB -0.315 38.105 38.487 -0.112 0.000 0.965 186 N HN 0.442 nan 8.380 nan 0.000 0.437 187 K N 0.388 120.574 120.400 -0.357 0.000 2.288 187 K HA 0.062 4.362 4.320 -0.034 0.000 0.201 187 K C 1.856 178.340 176.600 -0.194 0.000 1.048 187 K CA 0.269 56.234 56.287 -0.536 0.000 0.956 187 K CB 0.002 31.716 32.500 -1.309 0.000 0.746 187 K HN 0.156 nan 8.250 nan 0.000 0.461 188 L N 0.824 122.057 121.223 0.018 0.000 2.042 188 L HA -0.245 4.075 4.340 -0.034 0.000 0.210 188 L C 2.533 179.443 176.870 0.065 0.000 1.076 188 L CA 1.212 56.148 54.840 0.159 0.000 0.749 188 L CB -0.293 41.847 42.059 0.134 0.000 0.893 188 L HN 0.223 nan 8.230 nan 0.000 0.432 189 Q N -0.212 119.588 119.800 -0.001 0.000 2.123 189 Q HA -0.030 4.290 4.340 -0.034 0.000 0.196 189 Q C 0.871 176.854 176.000 -0.029 0.000 0.958 189 Q CA 0.293 56.092 55.803 -0.007 0.000 0.841 189 Q CB -0.122 28.606 28.738 -0.017 0.000 0.915 189 Q HN 0.329 nan 8.270 nan 0.000 0.455 190 R N 0.955 121.394 120.500 -0.103 0.000 2.912 190 R HA -0.148 4.171 4.340 -0.034 0.000 0.308 190 R C 1.092 177.351 176.300 -0.069 0.000 0.787 190 R CA 0.191 56.193 56.100 -0.164 0.000 1.117 190 R CB 0.208 30.244 30.300 -0.439 0.000 0.893 190 R HN 0.240 nan 8.270 nan 0.000 0.401 191 A N 4.618 127.442 122.820 0.007 0.000 1.872 191 A HA -0.107 4.193 4.320 -0.034 0.000 0.214 191 A C 0.471 178.078 177.584 0.037 0.000 1.187 191 A CA 1.316 53.372 52.037 0.031 0.000 0.614 191 A CB -0.014 19.016 19.000 0.049 0.000 0.826 191 A HN 0.853 nan 8.150 nan 0.000 0.442 192 N N -0.597 118.152 118.700 0.082 0.000 2.776 192 N HA 0.265 4.984 4.740 -0.034 0.000 0.245 192 N C -2.873 172.703 175.510 0.110 0.000 1.121 192 N CA -1.434 51.673 53.050 0.095 0.000 0.852 192 N CB 1.240 39.794 38.487 0.112 0.000 1.142 192 N HN -0.001 nan 8.380 nan 0.000 0.514 193 P HA -0.071 nan 4.420 nan 0.000 0.218 193 P C 0.342 177.638 177.300 -0.007 0.000 1.149 193 P CA 1.166 64.172 63.100 -0.157 0.000 0.817 193 P CB 0.336 31.961 31.700 -0.125 0.000 0.785 194 D N -1.106 119.327 120.400 0.055 0.000 2.319 194 D HA -0.011 4.608 4.640 -0.034 0.000 0.230 194 D C 0.202 176.568 176.300 0.111 0.000 1.094 194 D CA 0.285 54.329 54.000 0.073 0.000 0.856 194 D CB -0.679 40.150 40.800 0.048 0.000 0.915 194 D HN 0.150 nan 8.370 nan 0.000 0.517 195 D N 0.425 120.940 120.400 0.193 0.000 2.390 195 D HA 0.025 4.645 4.640 -0.034 0.000 0.249 195 D C -1.620 174.727 176.300 0.079 0.000 1.144 195 D CA -1.901 52.180 54.000 0.136 0.000 0.880 195 D CB 1.780 42.668 40.800 0.146 0.000 1.182 195 D HN -0.106 nan 8.370 nan 0.000 0.451 196 P HA -0.130 nan 4.420 nan 0.000 0.220 196 P C 0.912 178.165 177.300 -0.078 0.000 1.144 196 P CA 1.440 64.532 63.100 -0.013 0.000 0.800 196 P CB 0.063 31.751 31.700 -0.020 0.000 0.772 197 A N -1.580 121.120 122.820 -0.199 0.000 2.032 197 A HA -0.198 4.102 4.320 -0.034 0.000 0.221 197 A C 1.185 178.514 177.584 -0.425 0.000 1.165 197 A CA 1.445 53.255 52.037 -0.379 0.000 0.645 197 A CB -1.563 17.074 19.000 -0.605 0.000 0.807 197 A HN 0.245 nan 8.150 nan 0.000 0.453 198 Y N -0.541 119.742 120.300 -0.028 0.000 2.607 198 Y HA 0.153 4.682 4.550 -0.035 0.000 0.266 198 Y C 1.282 177.164 175.900 -0.030 0.000 1.178 198 Y CA -0.713 57.364 58.100 -0.039 0.000 1.226 198 Y CB -0.019 38.404 38.460 -0.061 0.000 1.144 198 Y HN 0.206 nan 8.280 nan 0.000 0.528 199 D N 0.842 121.285 120.400 0.072 0.000 2.144 199 D HA -0.213 4.406 4.640 -0.034 0.000 0.199 199 D C 1.971 178.303 176.300 0.053 0.000 0.984 199 D CA 1.317 55.351 54.000 0.056 0.000 0.834 199 D CB 0.114 40.930 40.800 0.027 0.000 0.955 199 D HN 0.510 nan 8.370 nan 0.000 0.465 200 E N 0.144 120.367 120.200 0.040 0.000 2.150 200 E HA -0.141 4.188 4.350 -0.034 0.000 0.193 200 E C 1.510 178.143 176.600 0.054 0.000 0.985 200 E CA 0.561 56.983 56.400 0.036 0.000 0.814 200 E CB 0.198 29.909 29.700 0.018 0.000 0.752 200 E HN 0.078 nan 8.360 nan 0.000 0.466 201 N N 0.875 119.617 118.700 0.071 0.000 2.270 201 N HA -0.095 4.625 4.740 -0.034 0.000 0.181 201 N C 1.413 176.968 175.510 0.076 0.000 1.016 201 N CA 0.907 53.997 53.050 0.066 0.000 0.870 201 N CB -0.009 38.517 38.487 0.064 0.000 0.979 201 N HN 0.169 nan 8.380 nan 0.000 0.431 202 K N 0.551 120.996 120.400 0.074 0.000 2.097 202 K HA -0.044 4.255 4.320 -0.034 0.000 0.205 202 K C 2.064 178.758 176.600 0.156 0.000 1.050 202 K CA 0.645 56.999 56.287 0.113 0.000 0.938 202 K CB 0.087 32.635 32.500 0.081 0.000 0.718 202 K HN 0.108 nan 8.250 nan 0.000 0.442 203 R N 1.231 121.791 120.500 0.100 0.000 2.062 203 R HA -0.170 4.150 4.340 -0.034 0.000 0.231 203 R C 2.315 178.657 176.300 0.069 0.000 1.136 203 R CA 1.689 57.833 56.100 0.074 0.000 0.948 203 R CB -0.066 30.262 30.300 0.047 0.000 0.845 203 R HN 0.064 nan 8.270 nan 0.000 0.430 204 Q N 0.090 119.934 119.800 0.073 0.000 2.167 204 Q HA -0.147 4.173 4.340 -0.034 0.000 0.202 204 Q C 1.727 177.772 176.000 0.075 0.000 0.970 204 Q CA 1.498 57.333 55.803 0.053 0.000 0.855 204 Q CB -0.560 28.206 28.738 0.045 0.000 0.911 204 Q HN 0.344 nan 8.270 nan 0.000 0.438 205 F N 0.730 120.658 119.950 -0.036 0.000 2.046 205 F HA -0.221 4.285 4.527 -0.035 0.000 0.297 205 F C 1.987 177.760 175.800 -0.046 0.000 1.123 205 F CA 1.901 59.874 58.000 -0.046 0.000 1.199 205 F CB -0.339 38.649 39.000 -0.021 0.000 0.972 205 F HN 0.140 nan 8.300 nan 0.000 0.474 206 Q N 0.204 119.999 119.800 -0.008 0.000 2.226 206 Q HA -0.224 4.095 4.340 -0.034 0.000 0.204 206 Q C 2.222 178.151 176.000 -0.117 0.000 0.975 206 Q CA 1.583 57.329 55.803 -0.095 0.000 0.866 206 Q CB -0.575 28.180 28.738 0.029 0.000 0.915 206 Q HN 0.656 nan 8.270 nan 0.000 0.440 207 E N 0.480 120.633 120.200 -0.079 0.000 2.107 207 E HA -0.164 4.166 4.350 -0.034 0.000 0.191 207 E C 0.916 177.439 176.600 -0.128 0.000 0.982 207 E CA 0.869 57.223 56.400 -0.076 0.000 0.809 207 E CB 0.310 29.986 29.700 -0.039 0.000 0.756 207 E HN 0.237 nan 8.360 nan 0.000 0.459 208 D N 0.380 120.665 120.400 -0.190 0.000 2.162 208 D HA -0.078 4.542 4.640 -0.034 0.000 0.203 208 D C 2.056 178.138 176.300 -0.363 0.000 0.967 208 D CA 0.665 54.506 54.000 -0.265 0.000 0.840 208 D CB -0.070 40.555 40.800 -0.292 0.000 0.972 208 D HN 0.291 nan 8.370 nan 0.000 0.482 209 I N 0.996 121.300 120.570 -0.443 0.000 2.226 209 I HA -0.260 3.889 4.170 -0.034 0.000 0.245 209 I C 2.438 178.433 176.117 -0.203 0.000 1.100 209 I CA 1.016 62.079 61.300 -0.395 0.000 1.374 209 I CB -0.130 37.638 38.000 -0.386 0.000 1.057 209 I HN -0.057 nan 8.210 nan 0.000 0.413 210 K N 1.054 121.361 120.400 -0.155 0.000 2.057 210 K HA -0.157 4.142 4.320 -0.034 0.000 0.207 210 K C 2.046 178.607 176.600 -0.066 0.000 1.049 210 K CA 1.378 57.615 56.287 -0.084 0.000 0.931 210 K CB -0.019 32.444 32.500 -0.062 0.000 0.714 210 K HN 0.080 nan 8.250 nan 0.000 0.440 211 V N 1.484 121.346 119.914 -0.088 0.000 2.287 211 V HA -0.305 3.795 4.120 -0.034 0.000 0.248 211 V C 2.412 178.506 176.094 0.000 0.000 1.053 211 V CA 2.125 64.397 62.300 -0.046 0.000 1.027 211 V CB -0.399 31.380 31.823 -0.074 0.000 0.646 211 V HN 0.422 nan 8.190 nan 0.000 0.447 212 M N -0.278 119.269 119.600 -0.089 0.000 2.117 212 M HA -0.174 4.286 4.480 -0.034 0.000 0.262 212 M C 2.108 178.484 176.300 0.127 0.000 1.065 212 M CA 1.704 57.004 55.300 -0.000 0.000 1.114 212 M CB -0.584 31.882 32.600 -0.224 0.000 1.361 212 M HN 0.409 nan 8.290 nan 0.000 0.408 213 N N 0.256 118.974 118.700 0.029 0.000 2.331 213 N HA -0.120 4.599 4.740 -0.034 0.000 0.180 213 N C 1.049 176.562 175.510 0.004 0.000 1.019 213 N CA 1.028 54.089 53.050 0.017 0.000 0.881 213 N CB -0.157 38.325 38.487 -0.010 0.000 0.972 213 N HN 0.349 nan 8.380 nan 0.000 0.435 214 D N 1.349 121.757 120.400 0.013 0.000 2.097 214 D HA -0.130 4.490 4.640 -0.034 0.000 0.195 214 D C 2.103 178.399 176.300 -0.005 0.000 0.989 214 D CA 0.477 54.481 54.000 0.006 0.000 0.827 214 D CB -0.323 40.488 40.800 0.018 0.000 0.966 214 D HN 0.135 nan 8.370 nan 0.000 0.456 215 L N 0.880 122.120 121.223 0.028 0.000 2.042 215 L HA -0.186 4.134 4.340 -0.034 0.000 0.210 215 L C 2.337 179.090 176.870 -0.194 0.000 1.076 215 L CA 1.248 56.050 54.840 -0.063 0.000 0.749 215 L CB -0.297 41.785 42.059 0.040 0.000 0.893 215 L HN -0.133 nan 8.230 nan 0.000 0.432 216 V N 0.064 119.911 119.914 -0.112 0.000 2.332 216 V HA -0.331 3.769 4.120 -0.034 0.000 0.248 216 V C 2.214 178.224 176.094 -0.139 0.000 1.055 216 V CA 2.095 64.303 62.300 -0.152 0.000 1.038 216 V CB -0.886 30.896 31.823 -0.068 0.000 0.651 216 V HN 0.533 nan 8.190 nan 0.000 0.450 217 D N -0.026 120.319 120.400 -0.091 0.000 2.117 217 D HA -0.155 4.465 4.640 -0.034 0.000 0.198 217 D C 2.174 178.427 176.300 -0.079 0.000 0.982 217 D CA 1.166 55.124 54.000 -0.070 0.000 0.828 217 D CB -0.180 40.594 40.800 -0.044 0.000 0.967 217 D HN 0.466 nan 8.370 nan 0.000 0.464 218 K N 0.669 121.008 120.400 -0.101 0.000 2.009 218 K HA -0.100 4.200 4.320 -0.034 0.000 0.210 218 K C 2.394 178.919 176.600 -0.125 0.000 1.049 218 K CA 0.812 57.044 56.287 -0.091 0.000 0.929 218 K CB -0.203 32.243 32.500 -0.090 0.000 0.714 218 K HN 0.110 nan 8.250 nan 0.000 0.440 219 I N 1.097 121.498 120.570 -0.282 0.000 2.151 219 I HA -0.330 3.819 4.170 -0.034 0.000 0.243 219 I C 2.259 178.326 176.117 -0.084 0.000 1.080 219 I CA 1.498 62.646 61.300 -0.254 0.000 1.339 219 I CB -0.343 37.394 38.000 -0.440 0.000 1.039 219 I HN 0.158 nan 8.210 nan 0.000 0.409 220 I N 0.327 120.849 120.570 -0.079 0.000 2.353 220 I HA -0.221 3.928 4.170 -0.034 0.000 0.248 220 I C 2.799 178.906 176.117 -0.016 0.000 1.119 220 I CA 1.033 62.316 61.300 -0.029 0.000 1.417 220 I CB -0.571 37.411 38.000 -0.030 0.000 1.078 220 I HN 0.168 nan 8.210 nan 0.000 0.421 221 A N 1.261 124.066 122.820 -0.024 0.000 1.859 221 A HA -0.293 4.006 4.320 -0.034 0.000 0.217 221 A C 1.933 179.519 177.584 0.002 0.000 1.198 221 A CA 2.513 54.544 52.037 -0.010 0.000 0.629 221 A CB -0.878 18.115 19.000 -0.011 0.000 0.830 221 A HN 0.354 nan 8.150 nan 0.000 0.446 222 D N -1.113 119.295 120.400 0.013 0.000 2.158 222 D HA -0.160 4.460 4.640 -0.034 0.000 0.197 222 D C 2.058 178.373 176.300 0.025 0.000 0.995 222 D CA 1.616 55.634 54.000 0.029 0.000 0.846 222 D CB -0.260 40.582 40.800 0.069 0.000 0.941 222 D HN 0.404 nan 8.370 nan 0.000 0.456 223 R N 1.261 121.777 120.500 0.026 0.000 2.090 223 R HA 0.002 4.321 4.340 -0.034 0.000 0.228 223 R C 1.735 178.039 176.300 0.008 0.000 1.110 223 R CA 1.244 57.358 56.100 0.022 0.000 0.973 223 R CB -0.137 30.182 30.300 0.032 0.000 0.869 223 R HN 0.048 nan 8.270 nan 0.000 0.440 224 K N 0.108 120.510 120.400 0.004 0.000 2.059 224 K HA -0.122 4.178 4.320 -0.034 0.000 0.212 224 K C 1.015 177.614 176.600 -0.003 0.000 1.050 224 K CA 1.544 57.830 56.287 -0.002 0.000 0.927 224 K CB -0.386 32.112 32.500 -0.003 0.000 0.714 224 K HN 0.285 nan 8.250 nan 0.000 0.447 231 D N 1.936 122.295 120.400 -0.067 0.000 2.849 231 D HA 0.326 4.945 4.640 -0.034 0.000 0.314 231 D C -0.772 175.494 176.300 -0.056 0.000 1.210 231 D CA -0.299 53.640 54.000 -0.102 0.000 0.756 231 D CB 0.117 40.855 40.800 -0.103 0.000 1.222 231 D HN 0.501 nan 8.370 nan 0.000 0.521 232 D N -0.864 119.517 120.400 -0.032 0.000 2.624 232 D HA 0.188 4.808 4.640 -0.034 0.000 0.257 232 D C 1.591 177.896 176.300 0.009 0.000 1.167 232 D CA -0.749 53.270 54.000 0.033 0.000 1.086 232 D CB 0.347 41.157 40.800 0.018 0.000 1.210 232 D HN 0.062 nan 8.370 nan 0.000 0.631 233 L N -0.909 120.208 121.223 -0.177 0.000 1.990 233 L HA -0.165 4.155 4.340 -0.034 0.000 0.213 233 L C 2.377 179.096 176.870 -0.251 0.000 1.072 233 L CA 1.202 55.833 54.840 -0.349 0.000 0.755 233 L CB -0.384 41.219 42.059 -0.760 0.000 0.889 233 L HN 0.326 nan 8.230 nan 0.000 0.432 234 L N -0.498 120.543 121.223 -0.304 0.000 2.042 234 L HA -0.221 4.099 4.340 -0.034 0.000 0.210 234 L C 2.433 179.274 176.870 -0.049 0.000 1.076 234 L CA 2.157 56.948 54.840 -0.081 0.000 0.749 234 L CB -0.835 41.253 42.059 0.049 0.000 0.893 234 L HN 0.215 nan 8.230 nan 0.000 0.432 235 T N -1.362 113.138 114.554 -0.091 0.000 2.665 235 T HA -0.272 4.058 4.350 -0.034 0.000 0.268 235 T C 1.707 176.291 174.700 -0.193 0.000 1.035 235 T CA 2.122 64.131 62.100 -0.151 0.000 1.151 235 T CB -0.543 68.186 68.868 -0.232 0.000 0.862 235 T HN 0.537 nan 8.240 nan 0.000 0.438 236 H N 0.412 119.419 119.070 -0.105 0.000 2.353 236 H HA 0.110 4.645 4.556 -0.034 0.000 0.300 236 H C 2.369 177.653 175.328 -0.073 0.000 1.090 236 H CA 1.380 57.370 56.048 -0.098 0.000 1.327 236 H CB -0.271 29.411 29.762 -0.133 0.000 1.383 236 H HN 0.261 nan 8.280 nan 0.000 0.508 237 M N -0.235 119.388 119.600 0.038 0.000 2.117 237 M HA -0.157 4.302 4.480 -0.034 0.000 0.262 237 M C 1.801 178.117 176.300 0.026 0.000 1.065 237 M CA 1.483 56.803 55.300 0.033 0.000 1.114 237 M CB -0.116 32.513 32.600 0.048 0.000 1.361 237 M HN 0.228 nan 8.290 nan 0.000 0.408 238 L N -0.664 120.562 121.223 0.005 0.000 2.209 238 L HA -0.082 4.237 4.340 -0.034 0.000 0.207 238 L C 1.793 178.653 176.870 -0.016 0.000 1.094 238 L CA 0.690 55.529 54.840 -0.001 0.000 0.790 238 L CB -0.296 41.758 42.059 -0.008 0.000 0.932 238 L HN 0.389 nan 8.230 nan 0.000 0.447 239 N N -0.829 117.848 118.700 -0.037 0.000 2.317 239 N HA 0.072 4.792 4.740 -0.034 0.000 0.199 239 N C 0.950 176.439 175.510 -0.034 0.000 1.145 239 N CA 0.298 53.320 53.050 -0.048 0.000 0.882 239 N CB 0.604 39.038 38.487 -0.088 0.000 1.113 239 N HN 0.129 nan 8.380 nan 0.000 0.486 240 G N 1.484 110.275 108.800 -0.015 0.000 2.398 240 G HA2 0.169 4.108 3.960 -0.034 0.000 0.246 240 G HA3 0.169 4.108 3.960 -0.034 0.000 0.246 240 G C -0.226 174.685 174.900 0.018 0.000 1.289 240 G CA 0.041 45.155 45.100 0.023 0.000 0.869 240 G HN 0.049 nan 8.290 nan 0.000 0.543 241 K N 1.240 121.648 120.400 0.014 0.000 2.182 241 K HA 0.181 4.480 4.320 -0.034 0.000 0.262 241 K C -0.779 175.826 176.600 0.008 0.000 0.957 241 K CA -0.778 55.515 56.287 0.010 0.000 0.842 241 K CB 1.983 34.486 32.500 0.005 0.000 1.099 241 K HN 0.594 nan 8.250 nan 0.000 0.438 242 D N 3.779 124.182 120.400 0.006 0.000 2.401 242 D HA 0.049 4.668 4.640 -0.034 0.000 0.254 242 D C -1.753 174.548 176.300 0.002 0.000 1.192 242 D CA -1.851 52.148 54.000 -0.002 0.000 0.885 242 D CB 1.192 41.992 40.800 0.000 0.000 1.147 242 D HN 0.134 nan 8.370 nan 0.000 0.478 243 P HA -0.163 nan 4.420 nan 0.000 0.216 243 P C 0.680 177.987 177.300 0.010 0.000 1.150 243 P CA 1.350 64.452 63.100 0.003 0.000 0.843 243 P CB 0.221 31.920 31.700 -0.000 0.000 0.787 244 E N -0.872 119.337 120.200 0.014 0.000 2.008 244 E HA -0.121 4.208 4.350 -0.034 0.000 0.191 244 E C 2.077 178.692 176.600 0.025 0.000 0.986 244 E CA 1.918 58.333 56.400 0.024 0.000 0.807 244 E CB -1.025 28.695 29.700 0.033 0.000 0.766 244 E HN 0.329 nan 8.360 nan 0.000 0.450 245 T N -2.135 112.435 114.554 0.026 0.000 2.951 245 T HA 0.051 4.381 4.350 -0.034 0.000 0.268 245 T C 1.738 176.451 174.700 0.022 0.000 1.073 245 T CA 0.852 62.968 62.100 0.028 0.000 1.134 245 T CB -0.143 68.744 68.868 0.032 0.000 0.884 245 T HN 0.421 nan 8.240 nan 0.000 0.479 246 G N 1.186 109.996 108.800 0.017 0.000 2.189 246 G HA2 -0.255 3.685 3.960 -0.034 0.000 0.267 246 G HA3 -0.255 3.685 3.960 -0.034 0.000 0.267 246 G C -0.189 174.719 174.900 0.014 0.000 0.975 246 G CA 0.369 45.477 45.100 0.014 0.000 0.644 246 G HN 0.691 nan 8.290 nan 0.000 0.537 247 E N 1.269 121.480 120.200 0.018 0.000 2.248 247 E HA 0.501 4.831 4.350 -0.034 0.000 0.272 247 E C -2.170 174.441 176.600 0.019 0.000 1.008 247 E CA -1.846 54.566 56.400 0.020 0.000 0.856 247 E CB 1.938 31.655 29.700 0.027 0.000 1.120 247 E HN 0.257 nan 8.360 nan 0.000 0.397 248 P HA 0.188 nan 4.420 nan 0.000 0.281 248 P C -0.536 176.783 177.300 0.031 0.000 1.281 248 P CA -0.527 62.586 63.100 0.021 0.000 0.811 248 P CB 0.885 32.594 31.700 0.016 0.000 1.154 249 L N 0.899 122.145 121.223 0.037 0.000 2.439 249 L HA 0.156 4.476 4.340 -0.034 0.000 0.269 249 L C 1.066 177.964 176.870 0.047 0.000 1.179 249 L CA -0.224 54.647 54.840 0.052 0.000 0.828 249 L CB -0.270 41.827 42.059 0.064 0.000 1.106 249 L HN 0.470 nan 8.230 nan 0.000 0.467 250 D N -0.174 120.260 120.400 0.055 0.000 2.383 250 D HA 0.058 4.677 4.640 -0.034 0.000 0.248 250 D C 0.352 176.676 176.300 0.040 0.000 1.170 250 D CA -0.579 53.448 54.000 0.045 0.000 0.977 250 D CB 0.730 41.559 40.800 0.049 0.000 1.120 250 D HN 0.354 nan 8.370 nan 0.000 0.481 251 D N -0.516 119.897 120.400 0.023 0.000 2.117 251 D HA -0.193 4.427 4.640 -0.034 0.000 0.197 251 D C 1.520 177.809 176.300 -0.018 0.000 0.987 251 D CA 1.166 55.169 54.000 0.004 0.000 0.829 251 D CB -0.137 40.660 40.800 -0.005 0.000 0.961 251 D HN 0.749 nan 8.370 nan 0.000 0.460 252 E N 0.528 120.719 120.200 -0.015 0.000 2.077 252 E HA -0.182 4.148 4.350 -0.034 0.000 0.193 252 E C 1.922 178.491 176.600 -0.051 0.000 0.989 252 E CA 0.734 57.090 56.400 -0.073 0.000 0.800 252 E CB 0.009 29.706 29.700 -0.004 0.000 0.746 252 E HN 0.144 nan 8.360 nan 0.000 0.452 253 N N 0.557 119.315 118.700 0.098 0.000 2.188 253 N HA -0.131 4.588 4.740 -0.034 0.000 0.184 253 N C 2.090 177.701 175.510 0.169 0.000 1.018 253 N CA 0.810 53.988 53.050 0.214 0.000 0.858 253 N CB -0.053 38.551 38.487 0.195 0.000 0.989 253 N HN 0.232 nan 8.380 nan 0.000 0.426 254 I N 1.131 121.756 120.570 0.093 0.000 2.208 254 I HA -0.268 3.882 4.170 -0.034 0.000 0.245 254 I C 2.483 178.647 176.117 0.079 0.000 1.097 254 I CA 1.126 62.480 61.300 0.090 0.000 1.363 254 I CB -0.147 37.886 38.000 0.055 0.000 1.051 254 I HN 0.117 nan 8.210 nan 0.000 0.413 255 R N -0.472 120.020 120.500 -0.014 0.000 2.081 255 R HA -0.194 4.125 4.340 -0.034 0.000 0.235 255 R C 2.332 178.645 176.300 0.021 0.000 1.131 255 R CA 1.567 57.629 56.100 -0.062 0.000 0.960 255 R CB -0.481 29.705 30.300 -0.190 0.000 0.856 255 R HN 0.267 nan 8.270 nan 0.000 0.436 256 Y N 1.162 121.526 120.300 0.107 0.000 2.224 256 Y HA -0.208 4.322 4.550 -0.034 0.000 0.289 256 Y C 2.524 178.525 175.900 0.168 0.000 1.146 256 Y CA 1.008 59.182 58.100 0.124 0.000 1.182 256 Y CB -0.351 38.172 38.460 0.105 0.000 0.983 256 Y HN 0.041 nan 8.280 nan 0.000 0.524 257 Q N -0.091 119.923 119.800 0.357 0.000 2.079 257 Q HA -0.129 4.190 4.340 -0.034 0.000 0.200 257 Q C 2.508 178.788 176.000 0.467 0.000 0.974 257 Q CA 1.339 57.395 55.803 0.423 0.000 0.840 257 Q CB -0.627 28.339 28.738 0.380 0.000 0.898 257 Q HN 0.539 nan 8.270 nan 0.000 0.430 258 I N 0.334 121.082 120.570 0.296 0.000 2.142 258 I HA -0.289 3.861 4.170 -0.034 0.000 0.240 258 I C 2.256 178.459 176.117 0.143 0.000 1.078 258 I CA 0.971 62.364 61.300 0.155 0.000 1.343 258 I CB -0.344 37.607 38.000 -0.082 0.000 1.046 258 I HN 0.096 nan 8.210 nan 0.000 0.405 259 I N 0.365 121.052 120.570 0.195 0.000 2.118 259 I HA -0.337 3.813 4.170 -0.034 0.000 0.241 259 I C 2.589 178.889 176.117 0.305 0.000 1.070 259 I CA 1.843 63.312 61.300 0.281 0.000 1.327 259 I CB -0.629 37.563 38.000 0.320 0.000 1.034 259 I HN 0.231 nan 8.210 nan 0.000 0.405 260 T N 0.508 115.228 114.554 0.277 0.000 2.635 260 T HA -0.213 4.116 4.350 -0.034 0.000 0.267 260 T C 1.698 176.465 174.700 0.112 0.000 1.040 260 T CA 1.802 63.998 62.100 0.159 0.000 1.156 260 T CB -0.493 68.435 68.868 0.099 0.000 0.863 260 T HN 0.151 nan 8.240 nan 0.000 0.430 261 F N 0.752 120.828 119.950 0.210 0.000 2.234 261 F HA 0.117 4.624 4.527 -0.033 0.000 0.299 261 F C 2.125 178.070 175.800 0.241 0.000 1.087 261 F CA 0.657 58.795 58.000 0.230 0.000 1.340 261 F CB -0.434 38.764 39.000 0.329 0.000 1.031 261 F HN 0.071 nan 8.300 nan 0.000 0.500 262 L N -0.554 120.892 121.223 0.373 0.000 2.093 262 L HA -0.219 4.101 4.340 -0.034 0.000 0.208 262 L C 2.190 179.294 176.870 0.390 0.000 1.085 262 L CA 1.198 56.197 54.840 0.265 0.000 0.755 262 L CB -0.524 41.535 42.059 0.001 0.000 0.904 262 L HN 0.157 nan 8.230 nan 0.000 0.435 263 I N -0.457 120.325 120.570 0.353 0.000 2.188 263 I HA -0.181 3.968 4.170 -0.034 0.000 0.237 263 I C 2.793 178.931 176.117 0.035 0.000 1.073 263 I CA 1.027 62.484 61.300 0.262 0.000 1.359 263 I CB -0.529 37.608 38.000 0.227 0.000 1.083 263 I HN 0.116 nan 8.210 nan 0.000 0.412 264 A N 0.983 123.813 122.820 0.016 0.000 1.940 264 A HA -0.152 4.148 4.320 -0.034 0.000 0.219 264 A C 2.298 179.871 177.584 -0.019 0.000 1.176 264 A CA 1.993 53.993 52.037 -0.062 0.000 0.631 264 A CB -1.413 17.488 19.000 -0.165 0.000 0.814 264 A HN 0.523 nan 8.150 nan 0.000 0.446 265 G N -1.625 107.219 108.800 0.072 0.000 2.744 265 G HA2 -0.039 3.901 3.960 -0.034 0.000 0.211 265 G HA3 -0.039 3.901 3.960 -0.034 0.000 0.211 265 G C 1.251 176.286 174.900 0.224 0.000 1.143 265 G CA 1.195 46.376 45.100 0.134 0.000 0.788 265 G HN 0.895 nan 8.290 nan 0.000 0.534 266 H N -1.599 117.548 119.070 0.127 0.000 2.926 266 H HA 0.244 4.780 4.556 -0.034 0.000 0.249 266 H C 1.747 177.138 175.328 0.106 0.000 0.963 266 H CA 0.593 56.713 56.048 0.121 0.000 1.158 266 H CB 0.047 29.847 29.762 0.063 0.000 1.445 266 H HN 0.381 nan 8.280 nan 0.000 0.452 267 E N 1.569 121.389 120.200 -0.633 0.000 2.028 267 E HA -0.024 4.305 4.350 -0.034 0.000 0.190 267 E C 2.377 178.936 176.600 -0.068 0.000 0.984 267 E CA 1.183 57.342 56.400 -0.403 0.000 0.800 267 E CB -0.004 29.463 29.700 -0.389 0.000 0.758 267 E HN 0.456 nan 8.360 nan 0.000 0.448 268 A N 0.204 123.009 122.820 -0.024 0.000 1.933 268 A HA -0.171 4.128 4.320 -0.034 0.000 0.218 268 A C 2.335 179.991 177.584 0.120 0.000 1.175 268 A CA 2.031 54.102 52.037 0.057 0.000 0.628 268 A CB -0.896 18.132 19.000 0.047 0.000 0.814 268 A HN 0.335 nan 8.150 nan 0.000 0.444 269 T N 0.488 115.128 114.554 0.144 0.000 2.821 269 T HA -0.145 4.185 4.350 -0.034 0.000 0.267 269 T C 2.358 177.164 174.700 0.177 0.000 1.046 269 T CA 1.846 64.062 62.100 0.194 0.000 1.139 269 T CB -0.436 68.575 68.868 0.238 0.000 0.871 269 T HN 0.815 nan 8.240 nan 0.000 0.454 270 S N 1.585 117.377 115.700 0.154 0.000 2.356 270 S HA -0.030 4.420 4.470 -0.034 0.000 0.223 270 S C 2.444 177.112 174.600 0.114 0.000 1.032 270 S CA 1.265 59.548 58.200 0.138 0.000 1.005 270 S CB -1.302 61.982 63.200 0.140 0.000 0.867 270 S HN 0.496 nan 8.310 nan 0.000 0.449 271 G N 2.396 111.264 108.800 0.112 0.000 2.491 271 G HA2 -0.214 3.725 3.960 -0.034 0.000 0.218 271 G HA3 -0.214 3.725 3.960 -0.034 0.000 0.218 271 G C 1.399 176.464 174.900 0.276 0.000 1.180 271 G CA 1.247 46.431 45.100 0.139 0.000 0.774 271 G HN 0.496 nan 8.290 nan 0.000 0.562 272 L N 0.520 121.915 121.223 0.286 0.000 1.989 272 L HA 0.023 4.343 4.340 -0.034 0.000 0.211 272 L C 2.741 179.783 176.870 0.286 0.000 1.071 272 L CA 1.549 56.581 54.840 0.320 0.000 0.749 272 L CB -0.696 41.509 42.059 0.243 0.000 0.890 272 L HN 0.245 nan 8.230 nan 0.000 0.431 273 L N -1.065 120.286 121.223 0.212 0.000 2.083 273 L HA -0.206 4.114 4.340 -0.034 0.000 0.209 273 L C 2.422 179.396 176.870 0.173 0.000 1.083 273 L CA 1.378 56.328 54.840 0.184 0.000 0.752 273 L CB -0.511 41.643 42.059 0.158 0.000 0.899 273 L HN 0.289 nan 8.230 nan 0.000 0.433 274 S N -0.646 115.128 115.700 0.124 0.000 2.357 274 S HA -0.083 4.367 4.470 -0.034 0.000 0.221 274 S C 1.750 176.342 174.600 -0.013 0.000 1.031 274 S CA 0.992 59.227 58.200 0.059 0.000 0.982 274 S CB -0.346 62.800 63.200 -0.089 0.000 0.853 274 S HN 0.205 nan 8.310 nan 0.000 0.458 275 F N 2.271 122.260 119.950 0.065 0.000 2.134 275 F HA -0.081 4.422 4.527 -0.040 0.000 0.299 275 F C 2.618 178.517 175.800 0.165 0.000 1.097 275 F CA 0.710 58.736 58.000 0.044 0.000 1.264 275 F CB -0.983 38.139 39.000 0.202 0.000 1.001 275 F HN 0.174 nan 8.300 nan 0.000 0.479 276 A N -0.199 122.865 122.820 0.406 0.000 1.883 276 A HA -0.197 4.102 4.320 -0.034 0.000 0.217 276 A C 2.142 179.828 177.584 0.169 0.000 1.186 276 A CA 1.789 54.020 52.037 0.324 0.000 0.624 276 A CB -1.134 18.027 19.000 0.267 0.000 0.822 276 A HN 0.346 nan 8.150 nan 0.000 0.444 277 L N -1.668 119.638 121.223 0.138 0.000 2.056 277 L HA -0.097 4.223 4.340 -0.034 0.000 0.207 277 L C 2.308 179.217 176.870 0.064 0.000 1.078 277 L CA 2.282 57.168 54.840 0.077 0.000 0.749 277 L CB -0.896 41.209 42.059 0.077 0.000 0.901 277 L HN 0.551 nan 8.230 nan 0.000 0.433 278 Y N -0.488 119.686 120.300 -0.210 0.000 2.081 278 Y HA -0.351 4.179 4.550 -0.033 0.000 0.280 278 Y C 2.152 177.796 175.900 -0.428 0.000 1.163 278 Y CA 2.218 59.897 58.100 -0.702 0.000 1.135 278 Y CB -0.720 37.039 38.460 -1.169 0.000 0.970 278 Y HN 0.192 nan 8.280 nan 0.000 0.498 279 F N 0.017 119.701 119.950 -0.443 0.000 2.171 279 F HA -0.211 4.297 4.527 -0.031 0.000 0.300 279 F C 2.309 177.733 175.800 -0.627 0.000 1.090 279 F CA 1.421 58.941 58.000 -0.801 0.000 1.293 279 F CB -0.886 37.217 39.000 -1.495 0.000 1.013 279 F HN 0.098 nan 8.300 nan 0.000 0.486 280 L N -0.180 120.934 121.223 -0.180 0.000 2.017 280 L HA -0.189 4.131 4.340 -0.034 0.000 0.208 280 L C 2.582 179.435 176.870 -0.029 0.000 1.073 280 L CA 1.513 56.337 54.840 -0.026 0.000 0.745 280 L CB -0.956 41.137 42.059 0.056 0.000 0.894 280 L HN 0.165 nan 8.230 nan 0.000 0.432 281 V N -3.131 116.746 119.914 -0.062 0.000 2.626 281 V HA -0.134 3.965 4.120 -0.034 0.000 0.252 281 V C 2.220 178.259 176.094 -0.092 0.000 1.067 281 V CA 1.225 63.516 62.300 -0.015 0.000 1.081 281 V CB -0.605 31.264 31.823 0.077 0.000 0.686 281 V HN 0.304 nan 8.190 nan 0.000 0.468 282 K N 1.327 121.578 120.400 -0.248 0.000 2.432 282 K HA 0.148 4.448 4.320 -0.034 0.000 0.196 282 K C 0.318 176.867 176.600 -0.085 0.000 1.038 282 K CA 0.363 56.515 56.287 -0.225 0.000 0.986 282 K CB -0.380 31.854 32.500 -0.443 0.000 0.782 282 K HN 0.625 nan 8.250 nan 0.000 0.485 283 N N 0.991 119.668 118.700 -0.038 0.000 2.727 283 N HA 0.142 4.861 4.740 -0.034 0.000 0.252 283 N C -2.459 173.080 175.510 0.048 0.000 1.283 283 N CA -1.068 52.012 53.050 0.050 0.000 0.782 283 N CB 1.864 40.456 38.487 0.176 0.000 1.199 283 N HN -0.181 nan 8.380 nan 0.000 0.520 284 P HA -0.080 nan 4.420 nan 0.000 0.220 284 P C 0.862 178.157 177.300 -0.007 0.000 1.148 284 P CA 1.305 64.372 63.100 -0.054 0.000 0.803 284 P CB 0.273 31.891 31.700 -0.137 0.000 0.782 285 H N -1.575 117.557 119.070 0.103 0.000 2.389 285 H HA -0.047 4.489 4.556 -0.033 0.000 0.299 285 H C 1.798 177.201 175.328 0.125 0.000 1.081 285 H CA 0.551 56.656 56.048 0.095 0.000 1.345 285 H CB -0.354 29.457 29.762 0.082 0.000 1.393 285 H HN -0.104 nan 8.280 nan 0.000 0.520 286 V N 0.911 121.003 119.914 0.296 0.000 2.307 286 V HA -0.226 3.873 4.120 -0.034 0.000 0.245 286 V C 2.415 178.711 176.094 0.335 0.000 1.045 286 V CA 1.521 64.037 62.300 0.361 0.000 1.024 286 V CB -0.515 31.568 31.823 0.433 0.000 0.651 286 V HN 0.375 nan 8.190 nan 0.000 0.449 287 L N -0.273 121.100 121.223 0.250 0.000 2.012 287 L HA -0.300 4.020 4.340 -0.034 0.000 0.210 287 L C 2.671 179.656 176.870 0.192 0.000 1.073 287 L CA 2.191 57.161 54.840 0.218 0.000 0.748 287 L CB -0.314 41.846 42.059 0.169 0.000 0.891 287 L HN 0.420 nan 8.230 nan 0.000 0.431 288 Q N -0.077 119.819 119.800 0.159 0.000 2.084 288 Q HA -0.317 4.003 4.340 -0.034 0.000 0.202 288 Q C 2.273 178.319 176.000 0.076 0.000 0.978 288 Q CA 2.195 58.070 55.803 0.120 0.000 0.844 288 Q CB -0.052 28.762 28.738 0.126 0.000 0.898 288 Q HN 0.438 nan 8.270 nan 0.000 0.426 289 K N -0.467 119.958 120.400 0.041 0.000 2.057 289 K HA -0.132 4.167 4.320 -0.034 0.000 0.207 289 K C 1.912 178.447 176.600 -0.108 0.000 1.049 289 K CA 1.144 57.346 56.287 -0.143 0.000 0.931 289 K CB -0.183 32.082 32.500 -0.393 0.000 0.714 289 K HN 0.262 nan 8.250 nan 0.000 0.440 290 A N 0.903 123.811 122.820 0.146 0.000 1.898 290 A HA -0.079 4.221 4.320 -0.034 0.000 0.216 290 A C 2.308 180.003 177.584 0.185 0.000 1.181 290 A CA 1.773 53.996 52.037 0.311 0.000 0.620 290 A CB -0.797 18.444 19.000 0.402 0.000 0.819 290 A HN 0.461 nan 8.150 nan 0.000 0.442 291 A N -0.214 122.700 122.820 0.157 0.000 1.902 291 A HA -0.173 4.126 4.320 -0.034 0.000 0.217 291 A C 1.906 179.535 177.584 0.074 0.000 1.181 291 A CA 1.715 53.830 52.037 0.129 0.000 0.623 291 A CB -0.543 18.537 19.000 0.134 0.000 0.818 291 A HN 0.624 nan 8.150 nan 0.000 0.443 292 E N -0.684 119.545 120.200 0.048 0.000 2.085 292 E HA -0.230 4.099 4.350 -0.034 0.000 0.194 292 E C 2.074 178.683 176.600 0.015 0.000 0.994 292 E CA 1.345 57.755 56.400 0.016 0.000 0.801 292 E CB -0.122 29.572 29.700 -0.011 0.000 0.743 292 E HN 0.817 nan 8.360 nan 0.000 0.453 293 E N 0.473 120.689 120.200 0.026 0.000 2.051 293 E HA -0.219 4.111 4.350 -0.034 0.000 0.192 293 E C 2.059 178.692 176.600 0.054 0.000 0.991 293 E CA 1.008 57.435 56.400 0.045 0.000 0.799 293 E CB -0.089 29.667 29.700 0.092 0.000 0.748 293 E HN 0.228 nan 8.360 nan 0.000 0.449 294 A N 1.254 124.117 122.820 0.071 0.000 1.883 294 A HA -0.180 4.120 4.320 -0.034 0.000 0.217 294 A C 2.408 180.004 177.584 0.020 0.000 1.186 294 A CA 2.148 54.221 52.037 0.059 0.000 0.624 294 A CB -0.893 18.158 19.000 0.084 0.000 0.822 294 A HN 0.441 nan 8.150 nan 0.000 0.444 295 A N -0.636 122.189 122.820 0.009 0.000 1.898 295 A HA -0.115 4.184 4.320 -0.034 0.000 0.216 295 A C 2.251 179.829 177.584 -0.010 0.000 1.181 295 A CA 1.666 53.692 52.037 -0.018 0.000 0.620 295 A CB -0.451 18.538 19.000 -0.019 0.000 0.819 295 A HN 0.566 nan 8.150 nan 0.000 0.442 296 R N -0.627 119.875 120.500 0.002 0.000 2.092 296 R HA -0.055 4.265 4.340 -0.034 0.000 0.231 296 R C 1.696 178.001 176.300 0.009 0.000 1.119 296 R CA 1.779 57.881 56.100 0.004 0.000 0.970 296 R CB -0.181 30.123 30.300 0.006 0.000 0.864 296 R HN 0.306 nan 8.270 nan 0.000 0.440 297 V N 0.761 120.685 119.914 0.016 0.000 2.575 297 V HA 0.008 4.107 4.120 -0.034 0.000 0.242 297 V C 1.162 177.267 176.094 0.019 0.000 1.045 297 V CA 0.736 63.049 62.300 0.021 0.000 1.065 297 V CB 0.081 31.922 31.823 0.030 0.000 0.717 297 V HN 0.211 nan 8.190 nan 0.000 0.467 298 L N 2.098 123.330 121.223 0.016 0.000 2.423 298 L HA 0.143 4.463 4.340 -0.034 0.000 0.249 298 L C 1.340 178.211 176.870 0.002 0.000 1.276 298 L CA -0.128 54.722 54.840 0.017 0.000 1.199 298 L CB 0.453 42.525 42.059 0.021 0.000 1.407 298 L HN 0.278 nan 8.230 nan 0.000 0.410 299 V N -3.675 116.244 119.914 0.009 0.000 3.129 299 V HA 0.079 4.178 4.120 -0.034 0.000 0.259 299 V C 0.715 176.815 176.094 0.009 0.000 1.116 299 V CA 0.546 62.848 62.300 0.003 0.000 1.127 299 V CB -0.331 31.495 31.823 0.005 0.000 0.742 299 V HN 0.419 nan 8.190 nan 0.000 0.474 300 D N 0.942 121.357 120.400 0.024 0.000 2.268 300 D HA 0.363 4.982 4.640 -0.034 0.000 0.249 300 D C -1.853 174.475 176.300 0.047 0.000 1.008 300 D CA -1.807 52.213 54.000 0.033 0.000 0.939 300 D CB 1.649 42.474 40.800 0.042 0.000 1.170 300 D HN 0.029 nan 8.370 nan 0.000 0.468 301 P HA -0.067 nan 4.420 nan 0.000 0.219 301 P C 0.176 177.529 177.300 0.088 0.000 1.146 301 P CA 0.787 63.928 63.100 0.067 0.000 0.808 301 P CB 0.508 32.236 31.700 0.047 0.000 0.779 302 V N -0.358 119.605 119.914 0.081 0.000 2.709 302 V HA 0.379 4.478 4.120 -0.034 0.000 0.308 302 V C -2.498 173.668 176.094 0.119 0.000 1.062 302 V CA -2.242 60.114 62.300 0.094 0.000 0.901 302 V CB 2.441 34.309 31.823 0.075 0.000 1.003 302 V HN -0.172 nan 8.190 nan 0.000 0.425 303 P HA 0.286 nan 4.420 nan 0.000 0.275 303 P C -0.671 176.794 177.300 0.276 0.000 1.228 303 P CA -0.088 63.116 63.100 0.173 0.000 0.786 303 P CB 0.673 32.471 31.700 0.163 0.000 0.927 304 S N 1.772 117.556 115.700 0.140 0.000 2.632 304 S HA 0.172 4.621 4.470 -0.034 0.000 0.271 304 S C 0.960 175.449 174.600 -0.186 0.000 1.260 304 S CA -0.372 57.836 58.200 0.013 0.000 1.010 304 S CB 0.258 63.466 63.200 0.014 0.000 0.965 304 S HN 0.466 nan 8.310 nan 0.000 0.534 305 Y N 1.851 121.711 120.300 -0.733 0.000 2.151 305 Y HA -0.209 4.321 4.550 -0.034 0.000 0.284 305 Y C 2.395 178.254 175.900 -0.069 0.000 1.166 305 Y CA 2.445 60.251 58.100 -0.490 0.000 1.163 305 Y CB -0.298 37.921 38.460 -0.402 0.000 0.974 305 Y HN 0.787 nan 8.280 nan 0.000 0.511 306 K N 0.322 120.765 120.400 0.072 0.000 2.097 306 K HA -0.156 4.143 4.320 -0.034 0.000 0.205 306 K C 2.070 178.667 176.600 -0.005 0.000 1.050 306 K CA 1.783 58.102 56.287 0.054 0.000 0.938 306 K CB -0.260 32.289 32.500 0.082 0.000 0.718 306 K HN 0.489 nan 8.250 nan 0.000 0.442 307 Q N -0.442 119.357 119.800 -0.001 0.000 2.084 307 Q HA -0.123 4.197 4.340 -0.034 0.000 0.202 307 Q C 1.973 177.966 176.000 -0.013 0.000 0.978 307 Q CA 1.684 57.491 55.803 0.007 0.000 0.844 307 Q CB -0.080 28.675 28.738 0.028 0.000 0.898 307 Q HN 0.095 nan 8.270 nan 0.000 0.426 308 V N 1.462 121.351 119.914 -0.042 0.000 2.332 308 V HA -0.280 3.820 4.120 -0.034 0.000 0.248 308 V C 2.066 178.100 176.094 -0.101 0.000 1.055 308 V CA 1.654 63.894 62.300 -0.100 0.000 1.038 308 V CB -0.473 31.209 31.823 -0.235 0.000 0.651 308 V HN 0.292 nan 8.190 nan 0.000 0.450 309 K N -0.072 120.256 120.400 -0.120 0.000 2.360 309 K HA -0.157 4.142 4.320 -0.034 0.000 0.201 309 K C 1.924 178.515 176.600 -0.015 0.000 1.046 309 K CA 1.161 57.405 56.287 -0.073 0.000 0.945 309 K CB -0.211 32.240 32.500 -0.082 0.000 0.750 309 K HN 0.607 nan 8.250 nan 0.000 0.464 310 Q N 0.029 119.826 119.800 -0.005 0.000 2.360 310 Q HA 0.148 4.467 4.340 -0.034 0.000 0.202 310 Q C 0.283 176.303 176.000 0.033 0.000 0.915 310 Q CA -0.078 55.736 55.803 0.019 0.000 0.943 310 Q CB 0.331 29.081 28.738 0.021 0.000 1.064 310 Q HN 0.161 nan 8.270 nan 0.000 0.511 311 L N 1.756 122.996 121.223 0.028 0.000 2.437 311 L HA 0.095 4.414 4.340 -0.034 0.000 0.243 311 L C 1.483 178.395 176.870 0.071 0.000 1.346 311 L CA -0.050 54.823 54.840 0.055 0.000 1.233 311 L CB -0.118 41.967 42.059 0.043 0.000 1.436 311 L HN 0.133 nan 8.230 nan 0.000 0.416 312 K N 0.912 121.364 120.400 0.088 0.000 2.002 312 K HA -0.247 4.052 4.320 -0.034 0.000 0.209 312 K C 1.929 178.598 176.600 0.114 0.000 1.048 312 K CA 1.720 58.062 56.287 0.092 0.000 0.930 312 K CB -0.074 32.486 32.500 0.100 0.000 0.714 312 K HN 0.385 nan 8.250 nan 0.000 0.438 313 Y N 1.118 121.443 120.300 0.042 0.000 2.181 313 Y HA -0.214 4.316 4.550 -0.034 0.000 0.288 313 Y C 1.906 177.842 175.900 0.061 0.000 1.146 313 Y CA 1.318 59.449 58.100 0.051 0.000 1.164 313 Y CB -0.112 38.383 38.460 0.057 0.000 0.982 313 Y HN -0.133 nan 8.280 nan 0.000 0.515 314 V N -0.349 119.648 119.914 0.139 0.000 2.407 314 V HA -0.292 3.808 4.120 -0.034 0.000 0.248 314 V C 2.560 178.651 176.094 -0.003 0.000 1.055 314 V CA 1.891 64.237 62.300 0.076 0.000 1.049 314 V CB -1.533 30.355 31.823 0.109 0.000 0.662 314 V HN 0.610 nan 8.190 nan 0.000 0.455 315 G N -0.717 108.076 108.800 -0.010 0.000 2.422 315 G HA2 -0.254 3.685 3.960 -0.034 0.000 0.218 315 G HA3 -0.254 3.685 3.960 -0.034 0.000 0.218 315 G C 1.619 176.443 174.900 -0.126 0.000 1.146 315 G CA 1.029 46.109 45.100 -0.033 0.000 0.769 315 G HN 0.435 nan 8.290 nan 0.000 0.547 316 M N 0.036 119.528 119.600 -0.180 0.000 2.086 316 M HA -0.063 4.397 4.480 -0.034 0.000 0.261 316 M C 2.676 178.759 176.300 -0.362 0.000 1.067 316 M CA 0.965 56.095 55.300 -0.283 0.000 1.116 316 M CB -0.383 32.048 32.600 -0.283 0.000 1.348 316 M HN 0.091 nan 8.290 nan 0.000 0.407 317 V N 0.747 120.464 119.914 -0.328 0.000 2.287 317 V HA -0.282 3.818 4.120 -0.034 0.000 0.248 317 V C 2.278 178.390 176.094 0.030 0.000 1.053 317 V CA 1.825 64.062 62.300 -0.104 0.000 1.027 317 V CB -0.704 31.146 31.823 0.045 0.000 0.646 317 V HN 0.459 nan 8.190 nan 0.000 0.447 318 L N -0.182 121.039 121.223 -0.004 0.000 2.046 318 L HA -0.199 4.121 4.340 -0.034 0.000 0.208 318 L C 2.250 179.101 176.870 -0.030 0.000 1.077 318 L CA 2.088 56.962 54.840 0.057 0.000 0.747 318 L CB -0.786 41.322 42.059 0.080 0.000 0.896 318 L HN 0.416 nan 8.230 nan 0.000 0.432 319 N N -0.491 118.051 118.700 -0.263 0.000 2.120 319 N HA -0.235 4.485 4.740 -0.034 0.000 0.188 319 N C 1.796 176.912 175.510 -0.657 0.000 1.024 319 N CA 0.947 53.657 53.050 -0.566 0.000 0.852 319 N CB 0.008 37.664 38.487 -1.385 0.000 1.003 319 N HN 0.237 nan 8.380 nan 0.000 0.424 320 E N 1.159 121.012 120.200 -0.578 0.000 2.110 320 E HA -0.071 4.258 4.350 -0.034 0.000 0.193 320 E C 1.775 178.287 176.600 -0.147 0.000 0.988 320 E CA 1.175 57.350 56.400 -0.376 0.000 0.804 320 E CB -0.164 29.095 29.700 -0.735 0.000 0.745 320 E HN 0.361 nan 8.360 nan 0.000 0.458 321 A N 0.282 123.191 122.820 0.148 0.000 1.930 321 A HA -0.094 4.206 4.320 -0.034 0.000 0.217 321 A C 2.225 179.914 177.584 0.176 0.000 1.175 321 A CA 1.229 53.470 52.037 0.339 0.000 0.627 321 A CB -0.601 18.705 19.000 0.509 0.000 0.815 321 A HN 0.347 nan 8.150 nan 0.000 0.443 322 L N -1.250 120.031 121.223 0.096 0.000 2.217 322 L HA -0.102 4.217 4.340 -0.034 0.000 0.211 322 L C 2.712 179.609 176.870 0.046 0.000 1.107 322 L CA 1.127 55.996 54.840 0.048 0.000 0.783 322 L CB -0.391 41.674 42.059 0.009 0.000 0.919 322 L HN 0.454 nan 8.230 nan 0.000 0.442 323 R N 0.600 121.116 120.500 0.027 0.000 2.070 323 R HA -0.168 4.151 4.340 -0.034 0.000 0.232 323 R C 2.308 178.500 176.300 -0.179 0.000 1.138 323 R CA 1.588 57.576 56.100 -0.187 0.000 0.936 323 R CB -0.203 29.873 30.300 -0.373 0.000 0.839 323 R HN 0.276 nan 8.270 nan 0.000 0.429 324 L N -1.387 119.673 121.223 -0.272 0.000 2.072 324 L HA -0.080 4.239 4.340 -0.034 0.000 0.205 324 L C 0.458 176.836 176.870 -0.819 0.000 1.079 324 L CA 0.952 55.492 54.840 -0.499 0.000 0.752 324 L CB -0.021 41.811 42.059 -0.378 0.000 0.906 324 L HN 0.284 nan 8.230 nan 0.000 0.436 325 W N 0.266 121.473 121.300 -0.156 0.000 2.104 325 W HA 0.275 4.917 4.660 -0.030 0.000 0.291 325 W C -2.245 174.096 176.519 -0.297 0.000 0.936 325 W CA -1.833 55.264 57.345 -0.414 0.000 1.856 325 W CB 0.499 29.225 29.460 -1.223 0.000 2.036 325 W HN -0.183 nan 8.180 nan 0.000 0.393 326 P HA -0.013 nan 4.420 nan 0.000 0.266 326 P C 1.018 178.324 177.300 0.010 0.000 1.215 326 P CA 0.713 63.803 63.100 -0.017 0.000 0.763 326 P CB 1.260 32.940 31.700 -0.033 0.000 0.806 327 T N 0.114 114.677 114.554 0.014 0.000 3.088 327 T HA 0.139 4.468 4.350 -0.034 0.000 0.259 327 T C 1.001 175.729 174.700 0.045 0.000 1.122 327 T CA 0.274 62.428 62.100 0.091 0.000 1.095 327 T CB -0.010 68.956 68.868 0.162 0.000 0.930 327 T HN 0.436 nan 8.240 nan 0.000 0.508 328 A N 3.140 125.953 122.820 -0.012 0.000 2.801 328 A HA 0.584 4.884 4.320 -0.034 0.000 0.344 328 A C -1.517 176.065 177.584 -0.004 0.000 1.322 328 A CA -1.565 50.467 52.037 -0.008 0.000 0.913 328 A CB 0.782 19.766 19.000 -0.026 0.000 1.140 328 A HN 0.219 nan 8.150 nan 0.000 0.487 329 P HA 0.192 nan 4.420 nan 0.000 0.245 329 P C 0.274 177.549 177.300 -0.041 0.000 1.212 329 P CA 1.016 64.111 63.100 -0.008 0.000 0.774 329 P CB 0.369 32.093 31.700 0.039 0.000 0.999 330 A N -0.047 122.764 122.820 -0.016 0.000 2.587 330 A HA 0.719 5.018 4.320 -0.034 0.000 0.293 330 A C -1.368 176.236 177.584 0.032 0.000 1.087 330 A CA -0.660 51.334 52.037 -0.073 0.000 0.692 330 A CB 1.032 19.988 19.000 -0.073 0.000 1.291 330 A HN 0.076 nan 8.150 nan 0.000 0.407 331 F N -0.677 119.192 119.950 -0.135 0.000 2.645 331 F HA 0.868 5.374 4.527 -0.034 0.000 0.310 331 F C -0.364 175.330 175.800 -0.177 0.000 1.102 331 F CA -0.781 57.129 58.000 -0.150 0.000 0.952 331 F CB 1.537 40.451 39.000 -0.143 0.000 1.326 331 F HN 0.582 nan 8.300 nan 0.000 0.456 332 S N 2.009 117.736 115.700 0.045 0.000 2.503 332 S HA 0.882 5.332 4.470 -0.034 0.000 0.301 332 S C -1.222 173.390 174.600 0.020 0.000 1.087 332 S CA -0.525 57.628 58.200 -0.078 0.000 1.042 332 S CB 1.053 64.190 63.200 -0.104 0.000 1.043 332 S HN 0.709 nan 8.310 nan 0.000 0.489 333 L N 3.660 124.870 121.223 -0.021 0.000 2.350 333 L HA 0.688 5.007 4.340 -0.034 0.000 0.260 333 L C -1.210 175.747 176.870 0.144 0.000 1.015 333 L CA -1.149 53.710 54.840 0.032 0.000 0.821 333 L CB 1.955 43.984 42.059 -0.050 0.000 1.370 333 L HN 0.833 nan 8.230 nan 0.000 0.416 334 Y N -0.125 120.273 120.300 0.164 0.000 2.536 334 Y HA 0.866 5.395 4.550 -0.035 0.000 0.347 334 Y C -0.398 175.641 175.900 0.232 0.000 1.000 334 Y CA -1.387 56.817 58.100 0.175 0.000 1.051 334 Y CB 1.511 40.048 38.460 0.129 0.000 1.259 334 Y HN 0.569 nan 8.280 nan 0.000 0.468 335 A N 3.512 126.503 122.820 0.286 0.000 2.404 335 A HA 0.293 4.592 4.320 -0.034 0.000 0.273 335 A C 0.507 178.076 177.584 -0.026 0.000 1.144 335 A CA -0.641 51.349 52.037 -0.079 0.000 0.806 335 A CB 0.300 19.278 19.000 -0.037 0.000 1.080 335 A HN 0.987 nan 8.150 nan 0.000 0.509 336 K N 0.789 121.043 120.400 -0.243 0.000 2.217 336 K HA 0.004 4.304 4.320 -0.034 0.000 0.202 336 K C 0.174 176.738 176.600 -0.061 0.000 1.051 336 K CA 1.042 57.284 56.287 -0.076 0.000 0.952 336 K CB 0.134 32.539 32.500 -0.158 0.000 0.736 336 K HN 0.741 nan 8.250 nan 0.000 0.453 337 E N 0.061 120.179 120.200 -0.135 0.000 2.445 337 E HA 0.140 4.470 4.350 -0.034 0.000 0.279 337 E C -1.531 175.003 176.600 -0.109 0.000 1.018 337 E CA -0.739 55.604 56.400 -0.095 0.000 0.816 337 E CB 1.097 30.740 29.700 -0.095 0.000 1.356 337 E HN -0.087 nan 8.360 nan 0.000 0.462 338 D N 0.862 121.223 120.400 -0.064 0.000 2.488 338 D HA 0.285 4.904 4.640 -0.034 0.000 0.238 338 D C -0.183 176.082 176.300 -0.059 0.000 1.138 338 D CA 1.030 55.004 54.000 -0.044 0.000 0.873 338 D CB 0.648 41.434 40.800 -0.024 0.000 1.183 338 D HN 0.170 nan 8.370 nan 0.000 0.458 339 T N 0.362 114.895 114.554 -0.035 0.000 2.802 339 T HA 0.432 4.762 4.350 -0.034 0.000 0.311 339 T C -1.511 173.215 174.700 0.042 0.000 1.405 339 T CA -0.646 61.439 62.100 -0.025 0.000 1.016 339 T CB 1.058 69.862 68.868 -0.107 0.000 1.352 339 T HN -0.013 nan 8.240 nan 0.000 0.498 340 V N 3.404 123.352 119.914 0.057 0.000 2.417 340 V HA 0.581 4.680 4.120 -0.034 0.000 0.291 340 V C -0.331 175.840 176.094 0.128 0.000 1.024 340 V CA -0.804 61.547 62.300 0.084 0.000 0.861 340 V CB 1.352 33.202 31.823 0.044 0.000 0.985 340 V HN 0.738 nan 8.190 nan 0.000 0.436 341 L N 4.715 126.046 121.223 0.180 0.000 2.265 341 L HA 0.713 5.033 4.340 -0.034 0.000 0.288 341 L C 1.108 178.094 176.870 0.194 0.000 1.058 341 L CA 1.404 56.367 54.840 0.204 0.000 0.809 341 L CB 0.764 42.951 42.059 0.214 0.000 1.179 341 L HN 0.958 nan 8.230 nan 0.000 0.429 342 G N 3.145 112.025 108.800 0.133 0.000 2.168 342 G HA2 -0.174 3.765 3.960 -0.034 0.000 0.257 342 G HA3 -0.174 3.765 3.960 -0.034 0.000 0.257 342 G C 1.023 175.938 174.900 0.025 0.000 0.997 342 G CA 0.533 45.694 45.100 0.102 0.000 0.708 342 G HN 1.883 nan 8.290 nan 0.000 0.520 343 G N -0.831 107.977 108.800 0.014 0.000 2.189 343 G HA2 -0.246 3.693 3.960 -0.034 0.000 0.267 343 G HA3 -0.246 3.693 3.960 -0.034 0.000 0.267 343 G C 0.671 175.514 174.900 -0.095 0.000 0.975 343 G CA 1.481 46.565 45.100 -0.026 0.000 0.644 343 G HN 1.392 nan 8.290 nan 0.000 0.537 344 E N -1.953 118.138 120.200 -0.182 0.000 2.603 344 E HA 0.248 4.577 4.350 -0.034 0.000 0.218 344 E C -0.492 175.808 176.600 -0.500 0.000 0.878 344 E CA -0.230 55.923 56.400 -0.412 0.000 1.348 344 E CB 0.701 29.977 29.700 -0.708 0.000 1.318 344 E HN 0.432 nan 8.360 nan 0.000 0.673 345 Y N 2.390 122.706 120.300 0.027 0.000 2.555 345 Y HA 0.369 4.899 4.550 -0.033 0.000 0.326 345 Y C -2.549 173.373 175.900 0.037 0.000 0.984 345 Y CA -3.293 54.825 58.100 0.029 0.000 1.298 345 Y CB 0.906 39.381 38.460 0.026 0.000 1.094 345 Y HN -0.091 nan 8.280 nan 0.000 0.500 346 P HA 0.221 nan 4.420 nan 0.000 0.271 346 P C -0.611 176.753 177.300 0.107 0.000 1.216 346 P CA 0.135 63.294 63.100 0.097 0.000 0.771 346 P CB 1.070 32.804 31.700 0.057 0.000 0.864 347 L N 2.229 123.509 121.223 0.095 0.000 2.370 347 L HA 0.480 4.800 4.340 -0.034 0.000 0.266 347 L C 0.527 177.428 176.870 0.052 0.000 1.002 347 L CA -0.817 54.077 54.840 0.091 0.000 0.818 347 L CB 2.251 44.394 42.059 0.141 0.000 1.325 347 L HN 0.267 nan 8.230 nan 0.000 0.418 348 E N 1.134 121.361 120.200 0.045 0.000 2.222 348 E HA 0.249 4.578 4.350 -0.034 0.000 0.272 348 E C -0.857 175.756 176.600 0.022 0.000 0.982 348 E CA -1.035 55.378 56.400 0.022 0.000 0.842 348 E CB 2.189 31.900 29.700 0.018 0.000 1.144 348 E HN 0.325 nan 8.360 nan 0.000 0.397 349 K N 0.473 120.875 120.400 0.002 0.000 2.511 349 K HA -0.123 4.177 4.320 -0.034 0.000 0.277 349 K C 0.755 177.374 176.600 0.032 0.000 1.025 349 K CA 1.422 57.715 56.287 0.010 0.000 1.112 349 K CB -0.232 32.261 32.500 -0.012 0.000 0.859 349 K HN 0.768 nan 8.250 nan 0.000 0.485 350 G N 3.059 111.916 108.800 0.095 0.000 2.241 350 G HA2 -0.225 3.715 3.960 -0.034 0.000 0.244 350 G HA3 -0.225 3.715 3.960 -0.034 0.000 0.244 350 G C -0.375 174.588 174.900 0.106 0.000 0.998 350 G CA 0.128 45.269 45.100 0.070 0.000 0.621 350 G HN 0.737 nan 8.290 nan 0.000 0.519 351 D N 1.961 122.426 120.400 0.109 0.000 2.455 351 D HA 0.402 5.021 4.640 -0.034 0.000 0.241 351 D C 0.767 177.150 176.300 0.138 0.000 1.138 351 D CA 0.516 54.575 54.000 0.098 0.000 0.877 351 D CB 0.599 41.454 40.800 0.091 0.000 1.187 351 D HN 0.572 nan 8.370 nan 0.000 0.451 352 E N 1.310 121.554 120.200 0.073 0.000 2.277 352 E HA 0.510 4.840 4.350 -0.034 0.000 0.274 352 E C -0.351 176.202 176.600 -0.077 0.000 1.022 352 E CA -0.580 55.841 56.400 0.035 0.000 0.853 352 E CB 1.318 31.017 29.700 -0.002 0.000 1.086 352 E HN 0.266 nan 8.360 nan 0.000 0.397 353 L N 2.417 123.556 121.223 -0.141 0.000 2.388 353 L HA 0.532 4.851 4.340 -0.034 0.000 0.264 353 L C -0.613 176.022 176.870 -0.392 0.000 0.998 353 L CA -0.960 53.702 54.840 -0.297 0.000 0.817 353 L CB 1.593 43.452 42.059 -0.333 0.000 1.338 353 L HN 0.366 nan 8.230 nan 0.000 0.414 354 M N 2.644 121.899 119.600 -0.575 0.000 2.311 354 M HA 0.414 4.873 4.480 -0.034 0.000 0.325 354 M C -0.818 175.147 176.300 -0.559 0.000 1.061 354 M CA -0.658 54.274 55.300 -0.613 0.000 0.957 354 M CB 2.256 34.299 32.600 -0.927 0.000 1.646 354 M HN 0.178 nan 8.290 nan 0.000 0.434 355 V N 4.706 124.221 119.914 -0.664 0.000 2.348 355 V HA 0.215 4.315 4.120 -0.034 0.000 0.270 355 V C -0.081 175.710 176.094 -0.505 0.000 1.037 355 V CA -0.626 61.247 62.300 -0.711 0.000 0.872 355 V CB 1.233 32.281 31.823 -1.292 0.000 1.002 355 V HN 0.605 nan 8.190 nan 0.000 0.464 356 L N 6.778 127.829 121.223 -0.287 0.000 2.375 356 L HA 0.386 4.706 4.340 -0.034 0.000 0.276 356 L C 1.088 177.824 176.870 -0.223 0.000 1.162 356 L CA 0.663 55.404 54.840 -0.166 0.000 0.991 356 L CB 0.027 42.054 42.059 -0.052 0.000 1.315 356 L HN 0.577 nan 8.230 nan 0.000 0.431 357 I N 4.119 124.521 120.570 -0.279 0.000 2.208 357 I HA -0.173 3.977 4.170 -0.034 0.000 0.245 357 I C -0.516 175.308 176.117 -0.488 0.000 1.097 357 I CA 0.988 62.039 61.300 -0.414 0.000 1.363 357 I CB -1.145 36.633 38.000 -0.370 0.000 1.051 357 I HN 0.489 nan 8.210 nan 0.000 0.413 358 P HA -0.155 nan 4.420 nan 0.000 0.220 358 P C 1.531 178.695 177.300 -0.226 0.000 1.148 358 P CA 1.165 64.097 63.100 -0.280 0.000 0.803 358 P CB -0.030 31.522 31.700 -0.247 0.000 0.782 359 Q N -0.870 118.832 119.800 -0.164 0.000 2.096 359 Q HA -0.053 4.266 4.340 -0.034 0.000 0.197 359 Q C 2.098 178.071 176.000 -0.045 0.000 0.964 359 Q CA 0.812 56.562 55.803 -0.088 0.000 0.838 359 Q CB -1.308 27.405 28.738 -0.041 0.000 0.906 359 Q HN 0.214 nan 8.270 nan 0.000 0.444 360 L N 0.736 121.909 121.223 -0.082 0.000 2.043 360 L HA -0.214 4.105 4.340 -0.034 0.000 0.212 360 L C 1.711 178.717 176.870 0.227 0.000 1.075 360 L CA 1.983 56.840 54.840 0.029 0.000 0.752 360 L CB -0.662 41.367 42.059 -0.050 0.000 0.891 360 L HN 0.329 nan 8.230 nan 0.000 0.432 361 H N -1.472 117.618 119.070 0.033 0.000 2.556 361 H HA 0.108 4.643 4.556 -0.035 0.000 0.268 361 H C 1.105 176.226 175.328 -0.346 0.000 0.996 361 H CA 0.072 56.052 56.048 -0.114 0.000 1.157 361 H CB 0.215 29.855 29.762 -0.204 0.000 1.355 361 H HN 0.336 nan 8.280 nan 0.000 0.597 362 R N 0.423 120.918 120.500 -0.009 0.000 2.543 362 R HA 0.014 4.334 4.340 -0.034 0.000 0.323 362 R C -0.330 176.050 176.300 0.133 0.000 1.002 362 R CA -0.216 55.868 56.100 -0.027 0.000 1.106 362 R CB 0.671 30.921 30.300 -0.083 0.000 1.280 362 R HN 0.115 nan 8.270 nan 0.000 0.549 363 D N 1.905 122.475 120.400 0.283 0.000 2.368 363 D HA -0.041 4.579 4.640 -0.034 0.000 0.268 363 D C 0.503 176.960 176.300 0.261 0.000 1.298 363 D CA 0.593 54.743 54.000 0.250 0.000 0.938 363 D CB 0.850 41.788 40.800 0.230 0.000 1.101 363 D HN 0.049 nan 8.370 nan 0.000 0.509 364 K N 1.355 121.842 120.400 0.146 0.000 2.283 364 K HA -0.104 4.196 4.320 -0.034 0.000 0.202 364 K C 1.963 178.602 176.600 0.064 0.000 1.048 364 K CA 1.225 57.580 56.287 0.113 0.000 0.948 364 K CB 0.074 32.616 32.500 0.069 0.000 0.742 364 K HN 0.521 nan 8.250 nan 0.000 0.458 365 T N -0.592 113.986 114.554 0.040 0.000 2.962 365 T HA -0.044 4.285 4.350 -0.034 0.000 0.270 365 T C 1.735 176.393 174.700 -0.070 0.000 1.088 365 T CA 0.675 62.770 62.100 -0.008 0.000 1.127 365 T CB -0.005 68.860 68.868 -0.004 0.000 0.883 365 T HN -0.051 nan 8.240 nan 0.000 0.493 366 I N -1.120 119.383 120.570 -0.112 0.000 2.556 366 I HA 0.225 4.374 4.170 -0.034 0.000 0.251 366 I C 1.652 177.478 176.117 -0.485 0.000 1.105 366 I CA 0.556 61.633 61.300 -0.371 0.000 1.436 366 I CB -0.855 36.808 38.000 -0.563 0.000 1.139 366 I HN 0.356 nan 8.210 nan 0.000 0.438 367 W N 1.358 122.624 121.300 -0.057 0.000 3.107 367 W HA 0.445 5.087 4.660 -0.031 0.000 0.293 367 W C 1.254 177.723 176.519 -0.084 0.000 1.239 367 W CA 0.835 58.125 57.345 -0.093 0.000 1.653 367 W CB 0.148 29.554 29.460 -0.090 0.000 1.068 367 W HN 0.235 nan 8.180 nan 0.000 0.615 368 G N 0.783 109.643 108.800 0.100 0.000 2.631 368 G HA2 -0.253 3.687 3.960 -0.034 0.000 0.504 368 G HA3 -0.253 3.687 3.960 -0.034 0.000 0.504 368 G C -0.034 174.907 174.900 0.069 0.000 1.306 368 G CA -0.150 44.984 45.100 0.057 0.000 0.897 368 G HN -0.019 nan 8.290 nan 0.000 0.520 369 D N 0.225 120.650 120.400 0.042 0.000 2.249 369 D HA 0.033 4.652 4.640 -0.034 0.000 0.205 369 D C 1.789 178.110 176.300 0.034 0.000 0.962 369 D CA 1.374 55.396 54.000 0.037 0.000 0.860 369 D CB -0.115 40.700 40.800 0.025 0.000 0.955 369 D HN 0.590 nan 8.370 nan 0.000 0.505 370 D N 0.821 121.239 120.400 0.031 0.000 2.652 370 D HA -0.081 4.539 4.640 -0.034 0.000 0.247 370 D C 1.654 177.956 176.300 0.004 0.000 1.232 370 D CA -0.013 54.000 54.000 0.020 0.000 0.863 370 D CB -0.591 40.219 40.800 0.017 0.000 1.023 370 D HN 0.125 nan 8.370 nan 0.000 0.474 371 V N -2.722 117.193 119.914 0.002 0.000 2.913 371 V HA -0.101 3.998 4.120 -0.034 0.000 0.260 371 V C 1.628 177.668 176.094 -0.091 0.000 1.098 371 V CA 0.990 63.261 62.300 -0.048 0.000 1.121 371 V CB -0.392 31.412 31.823 -0.031 0.000 0.714 371 V HN 0.037 nan 8.190 nan 0.000 0.487 372 E N 0.271 120.450 120.200 -0.035 0.000 2.442 372 E HA 0.093 4.423 4.350 -0.034 0.000 0.195 372 E C 0.473 177.091 176.600 0.030 0.000 1.030 372 E CA 0.103 56.498 56.400 -0.008 0.000 0.869 372 E CB 0.055 29.777 29.700 0.037 0.000 0.857 372 E HN 0.692 nan 8.360 nan 0.000 0.505 373 E N 0.413 120.619 120.200 0.011 0.000 2.313 373 E HA 0.080 4.410 4.350 -0.034 0.000 0.276 373 E C -0.479 176.125 176.600 0.007 0.000 1.031 373 E CA -0.502 55.926 56.400 0.047 0.000 0.857 373 E CB 0.466 30.186 29.700 0.033 0.000 1.040 373 E HN -0.040 nan 8.360 nan 0.000 0.408 374 F N 3.291 123.183 119.950 -0.097 0.000 2.439 374 F HA 0.151 4.658 4.527 -0.033 0.000 0.356 374 F C 0.565 176.308 175.800 -0.096 0.000 1.161 374 F CA -0.203 57.668 58.000 -0.214 0.000 1.151 374 F CB 0.244 39.087 39.000 -0.261 0.000 1.222 374 F HN 0.201 nan 8.300 nan 0.000 0.558 375 R N 7.962 128.160 120.500 -0.504 0.000 2.487 375 R HA 0.376 4.695 4.340 -0.034 0.000 0.288 375 R C -2.493 173.585 176.300 -0.370 0.000 1.394 375 R CA -1.608 54.311 56.100 -0.301 0.000 1.155 375 R CB 1.031 31.250 30.300 -0.135 0.000 1.156 375 R HN 0.277 nan 8.270 nan 0.000 0.553 376 P HA -0.085 nan 4.420 nan 0.000 0.225 376 P C 0.093 177.333 177.300 -0.099 0.000 1.148 376 P CA 0.843 63.736 63.100 -0.344 0.000 0.779 376 P CB 0.390 31.775 31.700 -0.525 0.000 0.780 377 E N -0.600 119.580 120.200 -0.033 0.000 2.333 377 E HA -0.118 4.211 4.350 -0.034 0.000 0.198 377 E C 1.808 178.380 176.600 -0.047 0.000 1.007 377 E CA 0.589 57.004 56.400 0.025 0.000 0.845 377 E CB -0.614 29.118 29.700 0.053 0.000 0.766 377 E HN 0.244 nan 8.360 nan 0.000 0.507 378 R N -0.538 119.886 120.500 -0.126 0.000 2.170 378 R HA -0.123 4.197 4.340 -0.034 0.000 0.242 378 R C 0.672 176.695 176.300 -0.462 0.000 1.145 378 R CA 0.997 56.927 56.100 -0.284 0.000 0.984 378 R CB -0.214 29.840 30.300 -0.409 0.000 0.869 378 R HN 0.206 nan 8.270 nan 0.000 0.455 379 F N -0.104 119.771 119.950 -0.126 0.000 2.668 379 F HA 0.136 4.642 4.527 -0.035 0.000 0.297 379 F C 1.681 177.435 175.800 -0.077 0.000 1.124 379 F CA -0.312 57.610 58.000 -0.130 0.000 1.353 379 F CB 0.285 39.165 39.000 -0.200 0.000 0.992 379 F HN -0.101 nan 8.300 nan 0.000 0.524 380 E N 1.173 121.399 120.200 0.044 0.000 2.070 380 E HA -0.237 4.092 4.350 -0.034 0.000 0.197 380 E C 0.690 177.317 176.600 0.045 0.000 1.004 380 E CA 1.192 57.624 56.400 0.054 0.000 0.805 380 E CB -0.029 29.691 29.700 0.032 0.000 0.744 380 E HN 0.119 nan 8.360 nan 0.000 0.451 381 N N -0.805 117.902 118.700 0.012 0.000 2.626 381 N HA 0.184 4.903 4.740 -0.034 0.000 0.249 381 N C -2.416 173.097 175.510 0.004 0.000 1.021 381 N CA -2.123 50.934 53.050 0.011 0.000 0.886 381 N CB 1.317 39.799 38.487 -0.009 0.000 1.149 381 N HN -0.161 nan 8.380 nan 0.000 0.517 382 P HA -0.049 nan 4.420 nan 0.000 0.221 382 P C 0.804 178.129 177.300 0.041 0.000 1.145 382 P CA 0.964 64.122 63.100 0.097 0.000 0.795 382 P CB 0.397 32.195 31.700 0.163 0.000 0.775 383 S N -0.385 115.328 115.700 0.023 0.000 2.474 383 S HA -0.029 4.420 4.470 -0.034 0.000 0.235 383 S C 1.972 176.551 174.600 -0.035 0.000 0.997 383 S CA 0.927 59.130 58.200 0.005 0.000 0.949 383 S CB -0.772 62.431 63.200 0.006 0.000 0.766 383 S HN 0.190 nan 8.310 nan 0.000 0.517 384 A N 1.304 124.087 122.820 -0.063 0.000 2.070 384 A HA 0.060 4.360 4.320 -0.034 0.000 0.220 384 A C 0.802 178.290 177.584 -0.160 0.000 1.159 384 A CA 0.617 52.590 52.037 -0.107 0.000 0.656 384 A CB -0.386 18.541 19.000 -0.121 0.000 0.800 384 A HN 0.346 nan 8.150 nan 0.000 0.453 385 I N 1.061 121.532 120.570 -0.166 0.000 2.471 385 I HA 0.199 4.349 4.170 -0.034 0.000 0.286 385 I C -2.195 173.831 176.117 -0.151 0.000 1.079 385 I CA -2.603 58.553 61.300 -0.240 0.000 1.398 385 I CB -0.040 37.849 38.000 -0.185 0.000 1.403 385 I HN 0.013 nan 8.210 nan 0.000 0.530 386 P HA 0.062 nan 4.420 nan 0.000 0.271 386 P C -0.169 177.087 177.300 -0.073 0.000 1.233 386 P CA -0.435 62.592 63.100 -0.122 0.000 0.789 386 P CB 0.474 32.091 31.700 -0.138 0.000 0.951 387 Q N 1.138 120.881 119.800 -0.095 0.000 2.330 387 Q HA -0.067 4.253 4.340 -0.034 0.000 0.279 387 Q C -0.040 175.887 176.000 -0.121 0.000 1.024 387 Q CA 0.238 55.921 55.803 -0.199 0.000 0.900 387 Q CB -0.051 28.501 28.738 -0.311 0.000 1.221 387 Q HN 0.508 nan 8.270 nan 0.000 0.396 388 H N 0.392 119.526 119.070 0.106 0.000 2.992 388 H HA -0.237 4.299 4.556 -0.034 0.000 0.266 388 H C 0.302 175.727 175.328 0.162 0.000 1.200 388 H CA 0.895 57.019 56.048 0.127 0.000 1.135 388 H CB -1.774 28.040 29.762 0.087 0.000 1.282 388 H HN 0.646 nan 8.280 nan 0.000 0.351 389 A N -0.327 122.651 122.820 0.264 0.000 2.044 389 A HA 0.257 4.557 4.320 -0.034 0.000 0.213 389 A C 0.584 178.546 177.584 0.630 0.000 1.169 389 A CA 0.593 52.812 52.037 0.304 0.000 0.724 389 A CB 0.446 19.470 19.000 0.040 0.000 0.840 389 A HN 0.167 nan 8.150 nan 0.000 0.463 390 F N 0.515 120.717 119.950 0.421 0.000 2.577 390 F HA 0.498 5.004 4.527 -0.035 0.000 0.344 390 F C -0.272 175.802 175.800 0.457 0.000 1.145 390 F CA -0.897 57.390 58.000 0.479 0.000 0.996 390 F CB 1.315 40.568 39.000 0.420 0.000 1.248 390 F HN -0.119 nan 8.300 nan 0.000 0.447 391 K N 7.162 127.742 120.400 0.300 0.000 3.123 391 K HA 0.210 4.510 4.320 -0.034 0.000 0.209 391 K C -2.174 174.392 176.600 -0.057 0.000 1.132 391 K CA -1.154 55.202 56.287 0.114 0.000 0.992 391 K CB 0.805 33.459 32.500 0.257 0.000 0.773 391 K HN 0.344 nan 8.250 nan 0.000 0.458 392 P HA -0.083 nan 4.420 nan 0.000 0.230 392 P C 0.304 177.238 177.300 -0.610 0.000 1.158 392 P CA 0.815 63.631 63.100 -0.474 0.000 0.769 392 P CB 0.050 31.279 31.700 -0.784 0.000 0.807 393 F N -0.229 119.652 119.950 -0.115 0.000 2.708 393 F HA 0.456 4.964 4.527 -0.032 0.000 0.300 393 F C 1.711 177.411 175.800 -0.167 0.000 1.118 393 F CA 0.387 58.327 58.000 -0.100 0.000 1.307 393 F CB -0.052 38.908 39.000 -0.066 0.000 0.986 393 F HN 0.035 nan 8.300 nan 0.000 0.522 394 G N 1.464 110.178 108.800 -0.143 0.000 2.584 394 G HA2 -0.267 3.672 3.960 -0.034 0.000 0.229 394 G HA3 -0.267 3.672 3.960 -0.034 0.000 0.229 394 G C -0.946 173.720 174.900 -0.390 0.000 1.320 394 G CA -0.477 44.295 45.100 -0.547 0.000 0.891 394 G HN 0.436 nan 8.290 nan 0.000 0.573 395 N N 0.081 118.485 118.700 -0.493 0.000 2.310 395 N HA 0.673 5.393 4.740 -0.034 0.000 0.292 395 N C 0.712 176.142 175.510 -0.133 0.000 1.049 395 N CA 1.710 54.622 53.050 -0.230 0.000 0.849 395 N CB 1.502 39.853 38.487 -0.226 0.000 1.532 395 N HN 2.388 nan 8.380 nan 0.000 0.479 396 G N 2.495 111.289 108.800 -0.010 0.000 2.574 396 G HA2 -0.390 3.550 3.960 -0.034 0.000 0.286 396 G HA3 -0.390 3.550 3.960 -0.034 0.000 0.286 396 G C 0.671 175.589 174.900 0.030 0.000 1.212 396 G CA 0.745 45.857 45.100 0.021 0.000 0.979 396 G HN 0.807 nan 8.290 nan 0.000 0.557 397 Q N -0.254 119.562 119.800 0.027 0.000 2.297 397 Q HA 0.099 4.419 4.340 -0.034 0.000 0.204 397 Q C 1.871 177.904 176.000 0.055 0.000 0.962 397 Q CA 1.319 57.178 55.803 0.094 0.000 0.879 397 Q CB 0.064 28.873 28.738 0.119 0.000 0.947 397 Q HN 0.431 nan 8.270 nan 0.000 0.462 398 R N 0.793 121.232 120.500 -0.102 0.000 2.426 398 R HA 0.400 4.720 4.340 -0.034 0.000 0.263 398 R C 0.112 176.336 176.300 -0.127 0.000 0.961 398 R CA 0.334 56.341 56.100 -0.155 0.000 1.086 398 R CB -0.037 30.065 30.300 -0.329 0.000 1.186 398 R HN 0.312 nan 8.270 nan 0.000 0.537 399 A N 0.462 123.243 122.820 -0.066 0.000 2.346 399 A HA 0.068 4.367 4.320 -0.034 0.000 0.252 399 A C 0.289 177.867 177.584 -0.011 0.000 1.089 399 A CA -0.415 51.584 52.037 -0.063 0.000 0.797 399 A CB 0.346 19.341 19.000 -0.009 0.000 1.047 399 A HN 0.461 nan 8.150 nan 0.000 0.494 400 C N 2.248 121.554 119.300 0.010 0.000 2.531 400 C HA 0.036 4.475 4.460 -0.034 0.000 0.401 400 C C 1.799 176.739 174.990 -0.084 0.000 1.473 400 C CA 0.338 59.358 59.018 0.004 0.000 1.472 400 C CB -2.256 25.592 27.740 0.180 0.000 2.429 400 C HN 0.760 nan 8.230 nan 0.000 0.620 401 I N 4.627 125.120 120.570 -0.130 0.000 2.454 401 I HA 0.001 4.151 4.170 -0.034 0.000 0.254 401 I C 2.027 177.780 176.117 -0.606 0.000 1.156 401 I CA 1.887 63.033 61.300 -0.255 0.000 1.433 401 I CB -0.025 37.869 38.000 -0.176 0.000 1.082 401 I HN 0.899 nan 8.210 nan 0.000 0.432 402 G N -0.356 108.125 108.800 -0.531 0.000 3.284 402 G HA2 -0.063 3.877 3.960 -0.034 0.000 0.236 402 G HA3 -0.063 3.877 3.960 -0.034 0.000 0.236 402 G C 1.192 176.004 174.900 -0.147 0.000 1.158 402 G CA 0.007 44.795 45.100 -0.520 0.000 0.774 402 G HN 0.450 nan 8.290 nan 0.000 0.545 403 Q N 0.090 119.724 119.800 -0.278 0.000 2.062 403 Q HA -0.243 4.077 4.340 -0.034 0.000 0.209 403 Q C 2.271 178.100 176.000 -0.285 0.000 0.996 403 Q CA 1.723 57.167 55.803 -0.597 0.000 0.859 403 Q CB -0.035 28.155 28.738 -0.915 0.000 0.920 403 Q HN 0.325 nan 8.270 nan 0.000 0.415 404 Q N -0.470 119.282 119.800 -0.079 0.000 2.167 404 Q HA -0.133 4.187 4.340 -0.034 0.000 0.202 404 Q C 1.799 177.950 176.000 0.251 0.000 0.970 404 Q CA 1.092 56.947 55.803 0.085 0.000 0.855 404 Q CB -0.444 28.375 28.738 0.135 0.000 0.911 404 Q HN 0.444 nan 8.270 nan 0.000 0.438 405 F N 1.298 121.366 119.950 0.197 0.000 2.075 405 F HA -0.191 4.315 4.527 -0.035 0.000 0.297 405 F C 2.183 178.115 175.800 0.220 0.000 1.113 405 F CA 1.468 59.631 58.000 0.272 0.000 1.218 405 F CB -0.396 38.821 39.000 0.361 0.000 0.984 405 F HN 0.068 nan 8.300 nan 0.000 0.472 406 A N 0.623 123.729 122.820 0.478 0.000 1.892 406 A HA -0.200 4.099 4.320 -0.034 0.000 0.218 406 A C 2.303 180.034 177.584 0.245 0.000 1.188 406 A CA 2.150 54.408 52.037 0.368 0.000 0.631 406 A CB -1.281 17.944 19.000 0.376 0.000 0.822 406 A HN 0.511 nan 8.150 nan 0.000 0.447 407 L N -2.208 119.133 121.223 0.197 0.000 2.109 407 L HA -0.135 4.184 4.340 -0.034 0.000 0.207 407 L C 2.616 179.560 176.870 0.124 0.000 1.086 407 L CA 1.582 56.517 54.840 0.160 0.000 0.760 407 L CB -0.648 41.482 42.059 0.118 0.000 0.910 407 L HN 0.604 nan 8.230 nan 0.000 0.437 408 H N 0.251 119.343 119.070 0.037 0.000 2.290 408 H HA -0.250 4.286 4.556 -0.034 0.000 0.298 408 H C 2.267 177.579 175.328 -0.027 0.000 1.087 408 H CA 2.273 58.317 56.048 -0.006 0.000 1.291 408 H CB 0.170 29.934 29.762 0.004 0.000 1.369 408 H HN 0.317 nan 8.280 nan 0.000 0.492 409 E N -0.238 119.961 120.200 -0.001 0.000 2.051 409 E HA -0.197 4.132 4.350 -0.034 0.000 0.192 409 E C 2.283 178.875 176.600 -0.013 0.000 0.991 409 E CA 1.037 57.402 56.400 -0.059 0.000 0.799 409 E CB -0.276 29.383 29.700 -0.068 0.000 0.748 409 E HN 0.556 nan 8.360 nan 0.000 0.449 410 A N 0.344 123.195 122.820 0.052 0.000 1.898 410 A HA -0.146 4.153 4.320 -0.034 0.000 0.216 410 A C 2.401 180.014 177.584 0.048 0.000 1.181 410 A CA 1.994 54.081 52.037 0.083 0.000 0.620 410 A CB -0.935 18.148 19.000 0.138 0.000 0.819 410 A HN 0.381 nan 8.150 nan 0.000 0.442 411 T N 0.232 114.789 114.554 0.005 0.000 2.708 411 T HA -0.136 4.194 4.350 -0.034 0.000 0.266 411 T C 1.860 176.532 174.700 -0.048 0.000 1.037 411 T CA 1.493 63.582 62.100 -0.019 0.000 1.146 411 T CB -0.425 68.412 68.868 -0.051 0.000 0.865 411 T HN 0.356 nan 8.240 nan 0.000 0.435 412 L N 1.446 122.587 121.223 -0.136 0.000 2.012 412 L HA -0.047 4.273 4.340 -0.034 0.000 0.210 412 L C 2.387 179.246 176.870 -0.019 0.000 1.073 412 L CA 1.639 56.410 54.840 -0.115 0.000 0.748 412 L CB -0.765 41.171 42.059 -0.204 0.000 0.891 412 L HN 0.076 nan 8.230 nan 0.000 0.431 413 V N -0.632 119.280 119.914 -0.004 0.000 2.379 413 V HA -0.208 3.891 4.120 -0.034 0.000 0.245 413 V C 2.447 178.597 176.094 0.093 0.000 1.044 413 V CA 1.551 63.871 62.300 0.035 0.000 1.036 413 V CB -0.586 31.258 31.823 0.034 0.000 0.664 413 V HN 0.496 nan 8.190 nan 0.000 0.453 414 L N 1.318 122.602 121.223 0.101 0.000 2.093 414 L HA 0.070 4.390 4.340 -0.034 0.000 0.208 414 L C 2.332 179.302 176.870 0.167 0.000 1.085 414 L CA 2.236 57.161 54.840 0.142 0.000 0.755 414 L CB -1.351 40.785 42.059 0.129 0.000 0.904 414 L HN 0.264 nan 8.230 nan 0.000 0.435 415 G N -0.548 108.327 108.800 0.125 0.000 2.446 415 G HA2 -0.328 3.611 3.960 -0.034 0.000 0.217 415 G HA3 -0.328 3.611 3.960 -0.034 0.000 0.217 415 G C 1.577 176.571 174.900 0.156 0.000 1.168 415 G CA 1.202 46.376 45.100 0.124 0.000 0.771 415 G HN 0.399 nan 8.290 nan 0.000 0.551 416 M N -0.324 119.375 119.600 0.166 0.000 2.117 416 M HA 0.019 4.479 4.480 -0.034 0.000 0.262 416 M C 2.775 179.299 176.300 0.374 0.000 1.065 416 M CA 1.385 56.835 55.300 0.249 0.000 1.114 416 M CB -0.299 32.411 32.600 0.184 0.000 1.361 416 M HN 0.222 nan 8.290 nan 0.000 0.408 417 M N -0.075 119.761 119.600 0.393 0.000 2.080 417 M HA -0.227 4.233 4.480 -0.034 0.000 0.260 417 M C 2.042 178.777 176.300 0.724 0.000 1.068 417 M CA 1.643 57.347 55.300 0.674 0.000 1.109 417 M CB -0.433 32.526 32.600 0.598 0.000 1.342 417 M HN 0.276 nan 8.290 nan 0.000 0.405 418 L N -0.356 121.154 121.223 0.479 0.000 2.156 418 L HA -0.181 4.138 4.340 -0.034 0.000 0.208 418 L C 2.521 179.519 176.870 0.212 0.000 1.095 418 L CA 1.078 56.150 54.840 0.387 0.000 0.770 418 L CB -0.629 41.596 42.059 0.277 0.000 0.914 418 L HN 0.317 nan 8.230 nan 0.000 0.439 419 K N -0.770 119.701 120.400 0.118 0.000 2.097 419 K HA -0.170 4.130 4.320 -0.034 0.000 0.205 419 K C 1.990 178.438 176.600 -0.253 0.000 1.050 419 K CA 1.224 57.453 56.287 -0.097 0.000 0.938 419 K CB 0.052 32.425 32.500 -0.212 0.000 0.718 419 K HN 0.392 nan 8.250 nan 0.000 0.442 420 H N -1.666 117.362 119.070 -0.070 0.000 2.582 420 H HA 0.146 4.681 4.556 -0.034 0.000 0.269 420 H C -0.277 174.605 175.328 -0.743 0.000 0.962 420 H CA 0.447 56.238 56.048 -0.429 0.000 1.230 420 H CB 0.470 29.882 29.762 -0.583 0.000 1.445 420 H HN 0.009 nan 8.280 nan 0.000 0.528 421 F N 0.483 120.453 119.950 0.032 0.000 2.599 421 F HA 0.280 4.787 4.527 -0.032 0.000 0.311 421 F C -0.003 175.582 175.800 -0.358 0.000 1.076 421 F CA -1.162 56.685 58.000 -0.255 0.000 0.937 421 F CB 1.701 40.346 39.000 -0.591 0.000 1.282 421 F HN -0.232 nan 8.300 nan 0.000 0.460 422 D N 1.263 121.563 120.400 -0.166 0.000 2.193 422 D HA 0.396 5.015 4.640 -0.034 0.000 0.249 422 D C -1.088 174.993 176.300 -0.366 0.000 1.034 422 D CA 0.099 54.016 54.000 -0.138 0.000 0.902 422 D CB 1.654 42.431 40.800 -0.038 0.000 1.182 422 D HN 0.154 nan 8.370 nan 0.000 0.436 423 F N 0.646 120.636 119.950 0.067 0.000 2.495 423 F HA 0.270 4.777 4.527 -0.034 0.000 0.327 423 F C 0.678 176.481 175.800 0.006 0.000 1.103 423 F CA -0.771 57.232 58.000 0.005 0.000 0.949 423 F CB 1.940 40.949 39.000 0.014 0.000 1.142 423 F HN 0.085 nan 8.300 nan 0.000 0.457 424 E N 1.662 121.956 120.200 0.157 0.000 2.199 424 E HA 0.118 4.447 4.350 -0.034 0.000 0.265 424 E C -1.462 175.240 176.600 0.171 0.000 0.882 424 E CA -0.678 55.794 56.400 0.120 0.000 0.759 424 E CB 1.430 31.163 29.700 0.055 0.000 1.148 424 E HN 0.558 nan 8.360 nan 0.000 0.412 425 D N 3.649 124.146 120.400 0.162 0.000 2.608 425 D HA -0.052 4.567 4.640 -0.034 0.000 0.224 425 D C 1.212 177.592 176.300 0.134 0.000 1.123 425 D CA 0.061 54.164 54.000 0.172 0.000 1.030 425 D CB -0.040 40.844 40.800 0.140 0.000 1.093 425 D HN 0.548 nan 8.370 nan 0.000 0.497 426 H N 0.626 119.700 119.070 0.007 0.000 2.457 426 H HA -0.097 4.442 4.556 -0.029 0.000 0.294 426 H C 1.159 176.483 175.328 -0.007 0.000 1.064 426 H CA 1.554 57.595 56.048 -0.011 0.000 1.330 426 H CB -0.756 28.983 29.762 -0.039 0.000 1.395 426 H HN 0.318 nan 8.280 nan 0.000 0.541 427 T N -2.291 111.983 114.554 -0.466 0.000 3.086 427 T HA 0.024 4.354 4.350 -0.034 0.000 0.250 427 T C 0.581 175.230 174.700 -0.085 0.000 1.074 427 T CA 0.099 62.020 62.100 -0.298 0.000 0.988 427 T CB -0.651 67.992 68.868 -0.376 0.000 0.988 427 T HN 0.327 nan 8.240 nan 0.000 0.530 428 N N 1.558 120.248 118.700 -0.017 0.000 2.669 428 N HA -0.237 4.483 4.740 -0.034 0.000 0.266 428 N C -0.547 175.001 175.510 0.063 0.000 1.024 428 N CA 0.181 53.250 53.050 0.033 0.000 0.766 428 N CB -2.187 36.302 38.487 0.004 0.000 0.898 428 N HN 0.797 nan 8.380 nan 0.000 0.548 429 Y N 0.736 121.048 120.300 0.019 0.000 2.712 429 Y HA 0.107 4.649 4.550 -0.014 0.000 0.333 429 Y C 0.746 176.677 175.900 0.052 0.000 1.225 429 Y CA 0.120 58.250 58.100 0.051 0.000 1.499 429 Y CB 0.473 39.054 38.460 0.200 0.000 1.288 429 Y HN 0.399 nan 8.280 nan 0.000 0.575 430 E N 6.414 126.196 120.200 -0.697 0.000 2.146 430 E HA 0.285 4.615 4.350 -0.034 0.000 0.282 430 E C -1.415 174.534 176.600 -1.086 0.000 0.989 430 E CA -1.069 54.959 56.400 -0.620 0.000 0.799 430 E CB 0.672 30.167 29.700 -0.342 0.000 1.088 430 E HN 0.722 nan 8.360 nan 0.000 0.397 431 L N 4.831 125.604 121.223 -0.748 0.000 2.534 431 L HA 0.149 4.469 4.340 -0.034 0.000 0.271 431 L C -0.879 175.702 176.870 -0.482 0.000 1.178 431 L CA 0.923 55.333 54.840 -0.717 0.000 0.907 431 L CB 0.558 42.277 42.059 -0.566 0.000 1.164 431 L HN 0.555 nan 8.230 nan 0.000 0.482 432 D N 5.430 125.619 120.400 -0.351 0.000 2.473 432 D HA 0.306 4.926 4.640 -0.034 0.000 0.253 432 D C -0.803 175.384 176.300 -0.189 0.000 1.233 432 D CA -0.208 53.664 54.000 -0.213 0.000 0.908 432 D CB 0.588 41.307 40.800 -0.135 0.000 1.170 432 D HN 0.448 nan 8.370 nan 0.000 0.558 433 I N 3.561 123.987 120.570 -0.241 0.000 2.297 433 I HA 0.212 4.361 4.170 -0.034 0.000 0.291 433 I C 0.623 176.651 176.117 -0.148 0.000 1.033 433 I CA -0.613 60.538 61.300 -0.248 0.000 1.253 433 I CB 0.957 38.703 38.000 -0.422 0.000 1.396 433 I HN 0.122 nan 8.210 nan 0.000 0.476 434 K N 7.088 127.423 120.400 -0.109 0.000 2.143 434 K HA 0.380 4.679 4.320 -0.034 0.000 0.272 434 K C -0.628 175.949 176.600 -0.039 0.000 1.001 434 K CA -0.464 55.784 56.287 -0.064 0.000 0.915 434 K CB 0.990 33.459 32.500 -0.052 0.000 1.047 434 K HN 0.524 nan 8.250 nan 0.000 0.458 435 E N 2.795 122.981 120.200 -0.023 0.000 2.176 435 E HA 0.165 4.495 4.350 -0.034 0.000 0.267 435 E C -0.356 176.248 176.600 0.006 0.000 0.893 435 E CA -0.567 55.832 56.400 -0.002 0.000 0.761 435 E CB 1.996 31.695 29.700 -0.002 0.000 1.133 435 E HN 0.861 nan 8.360 nan 0.000 0.409 436 T N -0.669 113.895 114.554 0.017 0.000 2.101 436 T HA 0.139 4.469 4.350 -0.034 0.000 0.186 436 T C 1.001 175.721 174.700 0.033 0.000 0.743 436 T CA -0.594 61.521 62.100 0.026 0.000 1.232 436 T CB -0.195 68.688 68.868 0.025 0.000 2.686 436 T HN 0.249 nan 8.240 nan 0.000 0.449 437 L N 2.356 123.603 121.223 0.039 0.000 2.265 437 L HA 0.230 4.550 4.340 -0.034 0.000 0.215 437 L C 1.094 177.979 176.870 0.024 0.000 1.117 437 L CA 1.948 56.809 54.840 0.034 0.000 0.782 437 L CB -0.724 41.357 42.059 0.037 0.000 0.914 437 L HN 1.075 nan 8.230 nan 0.000 0.441 438 T N -4.249 110.321 114.554 0.028 0.000 2.716 438 T HA 0.529 4.859 4.350 -0.034 0.000 0.286 438 T C -0.535 174.202 174.700 0.061 0.000 1.052 438 T CA -0.898 61.227 62.100 0.042 0.000 1.024 438 T CB 1.012 69.899 68.868 0.032 0.000 1.349 438 T HN -0.065 nan 8.240 nan 0.000 0.525 439 L N 0.329 121.620 121.223 0.113 0.000 2.334 439 L HA 0.815 5.134 4.340 -0.034 0.000 0.273 439 L C -0.317 176.673 176.870 0.199 0.000 1.013 439 L CA -0.962 53.972 54.840 0.157 0.000 0.816 439 L CB 1.957 44.151 42.059 0.225 0.000 1.278 439 L HN 0.779 nan 8.230 nan 0.000 0.431 440 K N 2.595 123.013 120.400 0.029 0.000 2.546 440 K HA 0.438 4.737 4.320 -0.034 0.000 0.264 440 K C -2.783 173.539 176.600 -0.464 0.000 0.937 440 K CA -1.411 54.724 56.287 -0.253 0.000 0.833 440 K CB 2.815 35.235 32.500 -0.133 0.000 1.378 440 K HN 0.144 nan 8.250 nan 0.000 0.432 441 P HA 0.062 nan 4.420 nan 0.000 0.273 441 P C -1.077 176.080 177.300 -0.239 0.000 1.428 441 P CA -0.087 62.668 63.100 -0.575 0.000 0.995 441 P CB 0.586 31.774 31.700 -0.853 0.000 1.286 442 E N 2.753 122.886 120.200 -0.112 0.000 2.415 442 E HA 0.237 4.567 4.350 -0.034 0.000 0.263 442 E C 1.150 177.781 176.600 0.052 0.000 0.995 442 E CA 0.455 56.833 56.400 -0.036 0.000 0.915 442 E CB -0.300 29.385 29.700 -0.025 0.000 0.951 442 E HN 0.710 nan 8.360 nan 0.000 0.449 443 G N 4.076 112.871 108.800 -0.008 0.000 2.162 443 G HA2 -0.317 3.623 3.960 -0.034 0.000 0.260 443 G HA3 -0.317 3.623 3.960 -0.034 0.000 0.260 443 G C -0.092 174.709 174.900 -0.165 0.000 0.976 443 G CA 0.123 45.225 45.100 0.004 0.000 0.655 443 G HN 0.558 nan 8.290 nan 0.000 0.533 444 F N 2.187 121.752 119.950 -0.642 0.000 2.541 444 F HA 0.512 5.017 4.527 -0.036 0.000 0.378 444 F C 0.537 176.032 175.800 -0.508 0.000 1.068 444 F CA -0.764 56.558 58.000 -1.131 0.000 1.199 444 F CB 0.864 39.244 39.000 -1.033 0.000 1.091 444 F HN 0.614 nan 8.300 nan 0.000 0.555 445 V N 6.013 125.468 119.914 -0.765 0.000 2.925 445 V HA 0.894 4.993 4.120 -0.034 0.000 0.311 445 V C -0.884 174.932 176.094 -0.464 0.000 1.104 445 V CA -0.541 61.433 62.300 -0.543 0.000 0.954 445 V CB 0.929 32.627 31.823 -0.208 0.000 1.022 445 V HN 0.955 nan 8.190 nan 0.000 0.427 446 V N 0.465 120.194 119.914 -0.309 0.000 3.160 446 V HA 0.754 4.854 4.120 -0.034 0.000 0.310 446 V C -0.739 175.238 176.094 -0.196 0.000 1.181 446 V CA -1.054 61.188 62.300 -0.098 0.000 1.047 446 V CB 2.193 33.899 31.823 -0.194 0.000 1.068 446 V HN 1.019 nan 8.190 nan 0.000 0.441 447 K N 1.207 121.460 120.400 -0.244 0.000 2.164 447 K HA 0.852 5.151 4.320 -0.034 0.000 0.258 447 K C -0.607 175.835 176.600 -0.263 0.000 0.951 447 K CA -0.302 55.774 56.287 -0.351 0.000 0.844 447 K CB 2.095 34.351 32.500 -0.407 0.000 1.099 447 K HN 1.133 nan 8.250 nan 0.000 0.435 448 A N 2.733 125.313 122.820 -0.400 0.000 2.303 448 A HA 0.331 4.630 4.320 -0.034 0.000 0.320 448 A C -0.863 176.564 177.584 -0.262 0.000 1.192 448 A CA -0.627 51.091 52.037 -0.532 0.000 0.821 448 A CB 0.628 19.054 19.000 -0.958 0.000 1.188 448 A HN 0.699 nan 8.150 nan 0.000 0.492 449 K N 2.399 122.703 120.400 -0.159 0.000 2.263 449 K HA 0.379 4.678 4.320 -0.034 0.000 0.272 449 K C 0.129 176.780 176.600 0.086 0.000 1.033 449 K CA -0.162 56.110 56.287 -0.027 0.000 0.884 449 K CB 0.878 33.350 32.500 -0.048 0.000 1.107 449 K HN 0.650 nan 8.250 nan 0.000 0.460 450 S N 3.507 119.303 115.700 0.159 0.000 2.546 450 S HA 0.027 4.476 4.470 -0.034 0.000 0.290 450 S C 0.601 175.162 174.600 -0.065 0.000 1.290 450 S CA 0.049 58.276 58.200 0.045 0.000 1.069 450 S CB 0.452 63.675 63.200 0.039 0.000 0.846 450 S HN 0.707 nan 8.310 nan 0.000 0.495 451 K N 2.844 123.150 120.400 -0.157 0.000 2.487 451 K HA 0.089 4.388 4.320 -0.034 0.000 0.192 451 K C 0.079 176.623 176.600 -0.093 0.000 1.027 451 K CA 0.006 56.226 56.287 -0.112 0.000 1.054 451 K CB -0.021 32.400 32.500 -0.132 0.000 0.824 451 K HN 0.596 nan 8.250 nan 0.000 0.510 452 K N 0.722 121.064 120.400 -0.096 0.000 3.125 452 K HA -0.178 4.122 4.320 -0.034 0.000 0.268 452 K C -0.670 175.908 176.600 -0.037 0.000 1.078 452 K CA 0.751 57.006 56.287 -0.054 0.000 0.775 452 K CB -1.912 30.567 32.500 -0.034 0.000 1.253 452 K HN 0.300 nan 8.250 nan 0.000 0.486 453 I N 2.333 122.890 120.570 -0.022 0.000 2.321 453 I HA 0.208 4.358 4.170 -0.034 0.000 0.291 453 I C -1.485 174.696 176.117 0.106 0.000 0.998 453 I CA -2.169 59.132 61.300 0.001 0.000 1.227 453 I CB 1.281 39.209 38.000 -0.121 0.000 1.368 453 I HN -0.088 nan 8.210 nan 0.000 0.466 454 P HA 0.207 nan 4.420 nan 0.000 0.272 454 P C -0.564 176.795 177.300 0.098 0.000 1.223 454 P CA -0.172 62.958 63.100 0.050 0.000 0.784 454 P CB 1.176 32.889 31.700 0.021 0.000 0.923 455 L N 0.000 121.233 121.223 0.017 0.000 2.949 455 L HA 0.000 4.320 4.340 -0.034 0.000 0.249 455 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 455 L CB 0.000 41.995 42.059 -0.107 0.000 0.961 455 L HN 0.000 nan 8.230 nan 0.000 0.502