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 2bi1_1_A DATA FIRST_RESID 1 DATA SEQUENCE VKQVFNFNAG PSALPKPALE RAQKELLNFN DTQMSVMELS HRSQSYEEVH DATA SEQUENCE EQAQNLLREL LQIPNDYQIL FLQGGASLQF TMLPMNLLTK GTIGNYVLTG DATA SEQUENCE SWSEKALKEA KLLGETHIAA STKANSYQSI PDFSEFQLNE NDAYLHITSN DATA SEQUENCE NTIYGTQYQN FPEINHAPLI ADMSSDILSR PLKVNQFGMI YAGAQKNLGP DATA SEQUENCE SGVTVVIVKK DLLNTKVEQV PTMLQYATHI KSDSLYNTPP TFSIYMLRNV DATA SEQUENCE LDWIKDLGGA EAIAKQNEEK AKIIYDTIDE SNGFYVGHAE KGSRSLMNVT DATA SEQUENCE FNLRNEELNQ QFLAKAKEQG FVGLNGHRSV GGCRASIYNA VPIDACIALR DATA SEQUENCE ELMIQFKENA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.053 176.094 -0.069 0.000 1.182 1 V CA 0.000 62.268 62.300 -0.054 0.000 1.235 1 V CB 0.000 31.791 31.823 -0.054 0.000 1.184 2 K N 1.839 122.195 120.400 -0.073 0.000 2.234 2 K HA 0.281 4.600 4.320 -0.001 0.000 0.251 2 K C 0.061 176.561 176.600 -0.166 0.000 1.011 2 K CA 0.543 56.777 56.287 -0.088 0.000 0.889 2 K CB 0.582 33.043 32.500 -0.065 0.000 1.011 2 K HN 1.124 nan 8.250 nan 0.000 0.505 3 Q N 0.109 119.776 119.800 -0.221 0.000 2.299 3 Q HA 0.387 4.726 4.340 -0.001 0.000 0.246 3 Q C -0.850 174.746 176.000 -0.673 0.000 0.935 3 Q CA -0.873 54.639 55.803 -0.485 0.000 0.887 3 Q CB 1.251 29.681 28.738 -0.513 0.000 1.223 3 Q HN 0.304 nan 8.270 nan 0.000 0.439 4 V N 3.269 122.682 119.914 -0.835 0.000 2.531 4 V HA 0.454 4.573 4.120 -0.001 0.000 0.301 4 V C -1.241 174.319 176.094 -0.890 0.000 1.034 4 V CA -0.664 61.225 62.300 -0.685 0.000 0.865 4 V CB 1.193 32.814 31.823 -0.337 0.000 0.995 4 V HN 0.688 nan 8.190 nan 0.000 0.424 5 F N 3.168 122.949 119.950 -0.282 0.000 2.460 5 F HA 0.478 5.004 4.527 -0.001 0.000 0.341 5 F C 0.373 176.091 175.800 -0.137 0.000 1.130 5 F CA -0.652 57.187 58.000 -0.269 0.000 0.962 5 F CB 1.388 40.160 39.000 -0.380 0.000 1.171 5 F HN 0.379 nan 8.300 nan 0.000 0.436 6 N N 3.712 122.342 118.700 -0.117 0.000 2.558 6 N HA 0.204 4.943 4.740 -0.001 0.000 0.233 6 N C -0.613 174.791 175.510 -0.176 0.000 1.038 6 N CA -0.275 52.727 53.050 -0.080 0.000 0.934 6 N CB 0.013 38.445 38.487 -0.092 0.000 1.175 6 N HN 0.494 nan 8.380 nan 0.000 0.512 7 F N 0.904 120.936 119.950 0.137 0.000 2.730 7 F HA 0.295 4.822 4.527 -0.001 0.000 0.295 7 F C 0.769 176.632 175.800 0.105 0.000 1.143 7 F CA -0.711 57.361 58.000 0.119 0.000 1.367 7 F CB -0.042 39.044 39.000 0.143 0.000 0.970 7 F HN 0.233 nan 8.300 nan 0.000 0.514 8 N N 0.786 119.613 118.700 0.211 0.000 2.407 8 N HA 0.044 4.783 4.740 -0.001 0.000 0.250 8 N C 1.064 176.734 175.510 0.268 0.000 1.236 8 N CA 0.429 53.597 53.050 0.197 0.000 0.879 8 N CB 1.238 39.806 38.487 0.135 0.000 1.088 8 N HN 0.259 nan 8.380 nan 0.000 0.450 9 A N 0.916 123.892 122.820 0.261 0.000 2.218 9 A HA 0.372 4.691 4.320 -0.001 0.000 0.209 9 A C 0.771 178.568 177.584 0.355 0.000 1.168 9 A CA 0.795 53.047 52.037 0.358 0.000 0.804 9 A CB -0.167 18.996 19.000 0.271 0.000 0.834 9 A HN 0.726 nan 8.150 nan 0.000 0.482 10 G N 0.163 109.085 108.800 0.204 0.000 1.980 10 G HA2 0.383 4.342 3.960 -0.001 0.000 0.198 10 G HA3 0.383 4.342 3.960 -0.001 0.000 0.198 10 G C -3.067 171.869 174.900 0.060 0.000 1.587 10 G CA -0.781 44.367 45.100 0.079 0.000 0.975 10 G HN 0.086 nan 8.290 nan 0.000 0.682 11 P HA 0.522 nan 4.420 nan 0.000 0.271 11 P C 0.408 177.722 177.300 0.023 0.000 1.238 11 P CA 0.048 63.140 63.100 -0.013 0.000 0.794 11 P CB 0.839 32.530 31.700 -0.015 0.000 0.959 12 S N -1.481 114.215 115.700 -0.006 0.000 2.776 12 S HA 0.755 5.224 4.470 -0.001 0.000 0.292 12 S C -0.798 173.802 174.600 0.001 0.000 1.187 12 S CA -0.827 57.405 58.200 0.054 0.000 0.834 12 S CB 0.726 64.011 63.200 0.142 0.000 1.199 12 S HN 0.533 nan 8.310 nan 0.000 0.514 13 A N 0.255 123.084 122.820 0.014 0.000 2.531 13 A HA 0.520 4.839 4.320 -0.001 0.000 0.236 13 A C -0.561 176.956 177.584 -0.111 0.000 1.062 13 A CA 0.131 52.133 52.037 -0.059 0.000 0.760 13 A CB -0.709 18.244 19.000 -0.077 0.000 0.995 13 A HN 0.651 nan 8.150 nan 0.000 0.501 14 L N 2.988 124.114 121.223 -0.162 0.000 2.322 14 L HA 0.556 4.896 4.340 -0.001 0.000 0.269 14 L C -1.989 174.656 176.870 -0.376 0.000 1.012 14 L CA -1.747 52.945 54.840 -0.247 0.000 0.815 14 L CB 1.371 43.309 42.059 -0.202 0.000 1.295 14 L HN 0.480 nan 8.230 nan 0.000 0.438 15 P HA 0.134 nan 4.420 nan 0.000 0.276 15 P C 0.071 177.067 177.300 -0.507 0.000 1.243 15 P CA -0.433 62.136 63.100 -0.884 0.000 0.768 15 P CB 0.779 31.264 31.700 -2.025 0.000 0.856 16 K N 4.303 124.506 120.400 -0.328 0.000 2.077 16 K HA -0.162 4.157 4.320 -0.001 0.000 0.213 16 K C -0.808 175.705 176.600 -0.146 0.000 1.051 16 K CA 2.148 58.325 56.287 -0.183 0.000 0.929 16 K CB -2.097 30.335 32.500 -0.113 0.000 0.715 16 K HN 0.428 nan 8.250 nan 0.000 0.451 17 P HA -0.108 nan 4.420 nan 0.000 0.218 17 P C 1.065 178.327 177.300 -0.064 0.000 1.148 17 P CA 1.685 64.757 63.100 -0.046 0.000 0.822 17 P CB -0.077 31.653 31.700 0.050 0.000 0.784 18 A N -0.761 121.971 122.820 -0.146 0.000 1.930 18 A HA -0.136 4.184 4.320 -0.001 0.000 0.217 18 A C 2.208 179.731 177.584 -0.101 0.000 1.175 18 A CA 1.316 53.270 52.037 -0.139 0.000 0.627 18 A CB -1.567 17.308 19.000 -0.208 0.000 0.815 18 A HN 0.133 nan 8.150 nan 0.000 0.443 19 L N -0.968 120.197 121.223 -0.097 0.000 2.109 19 L HA -0.135 4.204 4.340 -0.001 0.000 0.207 19 L C 2.546 179.422 176.870 0.011 0.000 1.086 19 L CA 1.283 56.103 54.840 -0.034 0.000 0.760 19 L CB -0.400 41.627 42.059 -0.053 0.000 0.910 19 L HN 0.455 nan 8.230 nan 0.000 0.437 20 E N -0.308 119.889 120.200 -0.005 0.000 2.106 20 E HA -0.234 4.116 4.350 -0.001 0.000 0.192 20 E C 2.206 178.838 176.600 0.053 0.000 0.984 20 E CA 0.738 57.150 56.400 0.020 0.000 0.806 20 E CB -0.028 29.676 29.700 0.008 0.000 0.750 20 E HN 0.299 nan 8.360 nan 0.000 0.458 21 R N 0.904 121.435 120.500 0.052 0.000 2.073 21 R HA -0.142 4.197 4.340 -0.001 0.000 0.234 21 R C 2.284 178.687 176.300 0.171 0.000 1.134 21 R CA 1.422 57.579 56.100 0.095 0.000 0.952 21 R CB -0.250 30.090 30.300 0.066 0.000 0.850 21 R HN 0.143 nan 8.270 nan 0.000 0.433 22 A N 0.810 123.739 122.820 0.181 0.000 1.908 22 A HA -0.262 4.057 4.320 -0.001 0.000 0.218 22 A C 2.121 179.852 177.584 0.246 0.000 1.181 22 A CA 1.683 53.921 52.037 0.335 0.000 0.627 22 A CB -0.685 18.529 19.000 0.358 0.000 0.818 22 A HN 0.624 nan 8.150 nan 0.000 0.445 23 Q N -0.279 119.615 119.800 0.156 0.000 2.084 23 Q HA -0.227 4.112 4.340 -0.001 0.000 0.202 23 Q C 2.160 178.216 176.000 0.093 0.000 0.978 23 Q CA 2.007 57.873 55.803 0.105 0.000 0.844 23 Q CB -0.179 28.597 28.738 0.064 0.000 0.898 23 Q HN 0.695 nan 8.270 nan 0.000 0.426 24 K N 0.472 120.931 120.400 0.098 0.000 2.097 24 K HA -0.171 4.148 4.320 -0.001 0.000 0.206 24 K C 1.169 177.830 176.600 0.101 0.000 1.049 24 K CA 1.658 57.995 56.287 0.083 0.000 0.933 24 K CB 0.039 32.586 32.500 0.077 0.000 0.717 24 K HN 0.394 nan 8.250 nan 0.000 0.442 25 E N 0.524 120.815 120.200 0.152 0.000 2.496 25 E HA -0.010 4.339 4.350 -0.001 0.000 0.200 25 E C 1.323 178.015 176.600 0.154 0.000 1.016 25 E CA -0.172 56.331 56.400 0.172 0.000 0.962 25 E CB 0.187 30.048 29.700 0.268 0.000 1.071 25 E HN 0.151 nan 8.360 nan 0.000 0.457 26 L N 0.495 121.781 121.223 0.105 0.000 2.201 26 L HA -0.041 4.298 4.340 -0.001 0.000 0.212 26 L C 1.848 178.729 176.870 0.017 0.000 1.105 26 L CA 1.471 56.344 54.840 0.055 0.000 0.775 26 L CB 0.020 42.097 42.059 0.029 0.000 0.913 26 L HN 0.320 nan 8.230 nan 0.000 0.440 27 L N -1.543 119.699 121.223 0.033 0.000 2.463 27 L HA 0.157 4.496 4.340 -0.001 0.000 0.219 27 L C 0.254 177.150 176.870 0.043 0.000 1.088 27 L CA 0.117 54.969 54.840 0.019 0.000 0.849 27 L CB -0.123 41.943 42.059 0.012 0.000 1.012 27 L HN 0.286 nan 8.230 nan 0.000 0.468 28 N N 0.148 118.892 118.700 0.074 0.000 2.640 28 N HA 0.147 4.886 4.740 -0.001 0.000 0.262 28 N C -1.567 174.018 175.510 0.125 0.000 1.174 28 N CA -0.421 52.677 53.050 0.079 0.000 0.791 28 N CB 0.759 39.271 38.487 0.041 0.000 1.279 28 N HN -0.060 nan 8.380 nan 0.000 0.535 29 F N 3.854 123.802 119.950 -0.003 0.000 2.410 29 F HA 0.427 4.953 4.527 -0.001 0.000 0.349 29 F C 1.222 177.036 175.800 0.023 0.000 1.117 29 F CA -0.326 57.676 58.000 0.004 0.000 1.104 29 F CB 0.456 39.434 39.000 -0.038 0.000 1.122 29 F HN 0.726 nan 8.300 nan 0.000 0.483 30 N N 4.830 123.078 118.700 -0.753 0.000 2.721 30 N HA -0.262 4.477 4.740 -0.001 0.000 0.249 30 N C -0.388 174.969 175.510 -0.255 0.000 1.072 30 N CA 0.913 53.589 53.050 -0.623 0.000 0.710 30 N CB -0.769 37.171 38.487 -0.911 0.000 0.993 30 N HN 0.955 nan 8.380 nan 0.000 0.547 31 D N -2.295 118.017 120.400 -0.147 0.000 3.039 31 D HA -0.206 4.433 4.640 -0.001 0.000 0.222 31 D C 1.193 177.471 176.300 -0.037 0.000 1.179 31 D CA 1.642 55.601 54.000 -0.068 0.000 0.880 31 D CB -1.565 39.196 40.800 -0.064 0.000 1.115 31 D HN 0.786 nan 8.370 nan 0.000 0.416 32 T N -3.067 111.474 114.554 -0.023 0.000 3.088 32 T HA -0.082 4.267 4.350 -0.001 0.000 0.259 32 T C 1.093 175.807 174.700 0.024 0.000 1.122 32 T CA 0.840 62.949 62.100 0.014 0.000 1.095 32 T CB 0.360 69.263 68.868 0.057 0.000 0.930 32 T HN 0.087 nan 8.240 nan 0.000 0.508 33 Q N -0.631 119.183 119.800 0.024 0.000 2.460 33 Q HA -0.142 4.197 4.340 -0.001 0.000 0.248 33 Q C -0.288 175.731 176.000 0.032 0.000 0.847 33 Q CA 1.065 56.882 55.803 0.024 0.000 1.214 33 Q CB -2.762 25.984 28.738 0.013 0.000 1.523 33 Q HN 0.673 nan 8.270 nan 0.000 0.602 34 M N -0.587 119.046 119.600 0.055 0.000 2.591 34 M HA 0.454 4.934 4.480 -0.001 0.000 0.306 34 M C 0.296 176.644 176.300 0.079 0.000 1.190 34 M CA -0.593 54.738 55.300 0.052 0.000 0.889 34 M CB 2.338 34.969 32.600 0.052 0.000 1.728 34 M HN 0.049 nan 8.290 nan 0.000 0.458 35 S N 0.352 116.068 115.700 0.028 0.000 2.579 35 S HA 0.093 4.562 4.470 -0.001 0.000 0.275 35 S C 0.954 175.534 174.600 -0.033 0.000 1.345 35 S CA -0.415 57.780 58.200 -0.007 0.000 1.031 35 S CB 1.016 64.173 63.200 -0.072 0.000 0.892 35 S HN 0.632 nan 8.310 nan 0.000 0.529 36 V N 5.717 125.519 119.914 -0.187 0.000 2.594 36 V HA -0.126 3.994 4.120 -0.001 0.000 0.253 36 V C 1.977 177.981 176.094 -0.151 0.000 1.069 36 V CA 2.122 64.220 62.300 -0.336 0.000 1.082 36 V CB -0.528 30.697 31.823 -0.998 0.000 0.680 36 V HN 0.969 nan 8.190 nan 0.000 0.469 37 M N -0.814 118.716 119.600 -0.116 0.000 2.549 37 M HA -0.082 4.397 4.480 -0.001 0.000 0.260 37 M C 1.554 177.802 176.300 -0.086 0.000 1.076 37 M CA 1.444 56.685 55.300 -0.099 0.000 1.090 37 M CB -0.066 32.425 32.600 -0.182 0.000 1.418 37 M HN 0.406 nan 8.290 nan 0.000 0.486 38 E N -0.269 119.894 120.200 -0.062 0.000 2.498 38 E HA 0.215 4.565 4.350 -0.001 0.000 0.203 38 E C -0.148 176.444 176.600 -0.014 0.000 1.013 38 E CA -0.169 56.208 56.400 -0.038 0.000 0.927 38 E CB 0.573 30.257 29.700 -0.027 0.000 1.012 38 E HN 0.416 nan 8.360 nan 0.000 0.482 39 L N 0.817 122.036 121.223 -0.006 0.000 2.399 39 L HA 0.229 4.568 4.340 -0.001 0.000 0.266 39 L C 0.657 177.531 176.870 0.006 0.000 1.114 39 L CA -0.604 54.253 54.840 0.028 0.000 0.804 39 L CB 1.279 43.395 42.059 0.094 0.000 1.146 39 L HN -0.070 nan 8.230 nan 0.000 0.451 40 S N 0.158 115.869 115.700 0.018 0.000 2.562 40 S HA 0.005 4.474 4.470 -0.001 0.000 0.281 40 S C 1.220 175.815 174.600 -0.007 0.000 1.333 40 S CA -0.601 57.597 58.200 -0.004 0.000 1.052 40 S CB 0.339 63.502 63.200 -0.061 0.000 0.884 40 S HN 0.725 nan 8.310 nan 0.000 0.506 41 H N 4.439 123.426 119.070 -0.137 0.000 2.563 41 H HA 0.201 4.756 4.556 -0.002 0.000 0.272 41 H C 0.916 176.316 175.328 0.121 0.000 1.005 41 H CA 0.137 56.099 56.048 -0.143 0.000 1.171 41 H CB -0.121 29.474 29.762 -0.278 0.000 1.351 41 H HN 0.446 nan 8.280 nan 0.000 0.602 42 R N 1.366 121.694 120.500 -0.287 0.000 2.312 42 R HA 0.078 4.417 4.340 -0.001 0.000 0.205 42 R C 0.808 177.091 176.300 -0.029 0.000 0.904 42 R CA 0.386 56.383 56.100 -0.171 0.000 1.052 42 R CB -0.039 30.100 30.300 -0.269 0.000 1.014 42 R HN 0.426 nan 8.270 nan 0.000 0.503 43 S N 0.224 115.943 115.700 0.032 0.000 2.579 43 S HA -0.034 4.435 4.470 -0.001 0.000 0.275 43 S C 1.238 175.905 174.600 0.112 0.000 1.345 43 S CA -0.369 57.876 58.200 0.075 0.000 1.031 43 S CB 1.624 64.888 63.200 0.106 0.000 0.892 43 S HN 0.351 nan 8.310 nan 0.000 0.529 44 Q N 1.788 121.638 119.800 0.084 0.000 2.167 44 Q HA -0.091 4.248 4.340 -0.001 0.000 0.202 44 Q C 1.804 177.873 176.000 0.115 0.000 0.970 44 Q CA 1.668 57.519 55.803 0.080 0.000 0.855 44 Q CB -0.443 28.325 28.738 0.051 0.000 0.911 44 Q HN 0.778 nan 8.270 nan 0.000 0.438 45 S N -0.118 115.675 115.700 0.156 0.000 2.368 45 S HA -0.152 4.317 4.470 -0.001 0.000 0.225 45 S C 1.459 176.256 174.600 0.329 0.000 1.030 45 S CA 1.167 59.510 58.200 0.238 0.000 0.999 45 S CB -0.456 62.918 63.200 0.289 0.000 0.844 45 S HN 0.586 nan 8.310 nan 0.000 0.459 46 Y N 2.345 122.763 120.300 0.197 0.000 2.200 46 Y HA -0.051 4.498 4.550 -0.002 0.000 0.290 46 Y C 2.173 178.179 175.900 0.177 0.000 1.137 46 Y CA 1.448 59.649 58.100 0.168 0.000 1.163 46 Y CB -0.363 38.166 38.460 0.115 0.000 0.988 46 Y HN 0.253 nan 8.280 nan 0.000 0.518 47 E N 0.047 120.268 120.200 0.034 0.000 2.153 47 E HA -0.264 4.085 4.350 -0.001 0.000 0.194 47 E C 2.043 178.633 176.600 -0.016 0.000 0.988 47 E CA 1.319 57.700 56.400 -0.033 0.000 0.811 47 E CB -0.187 29.543 29.700 0.051 0.000 0.746 47 E HN 0.644 nan 8.360 nan 0.000 0.466 48 E N 0.662 120.876 120.200 0.024 0.000 2.058 48 E HA -0.181 4.168 4.350 -0.001 0.000 0.194 48 E C 2.144 178.762 176.600 0.031 0.000 0.997 48 E CA 1.168 57.597 56.400 0.049 0.000 0.801 48 E CB 0.177 29.927 29.700 0.084 0.000 0.746 48 E HN 0.017 nan 8.360 nan 0.000 0.450 49 V N 0.171 120.080 119.914 -0.008 0.000 2.343 49 V HA -0.265 3.854 4.120 -0.001 0.000 0.247 49 V C 2.260 178.298 176.094 -0.093 0.000 1.051 49 V CA 2.358 64.643 62.300 -0.025 0.000 1.036 49 V CB -0.693 31.113 31.823 -0.028 0.000 0.654 49 V HN 0.457 nan 8.190 nan 0.000 0.451 50 H N 0.361 119.214 119.070 -0.362 0.000 2.321 50 H HA -0.202 4.353 4.556 -0.002 0.000 0.300 50 H C 2.244 177.613 175.328 0.069 0.000 1.087 50 H CA 2.202 58.153 56.048 -0.162 0.000 1.319 50 H CB 0.046 29.646 29.762 -0.270 0.000 1.379 50 H HN 0.424 nan 8.280 nan 0.000 0.501 51 E N 0.408 120.669 120.200 0.102 0.000 2.072 51 E HA -0.218 4.131 4.350 -0.001 0.000 0.191 51 E C 2.472 179.087 176.600 0.024 0.000 0.985 51 E CA 1.576 58.011 56.400 0.058 0.000 0.801 51 E CB -0.258 29.497 29.700 0.091 0.000 0.750 51 E HN 0.683 nan 8.360 nan 0.000 0.452 52 Q N -0.440 119.376 119.800 0.027 0.000 2.084 52 Q HA -0.158 4.181 4.340 -0.001 0.000 0.202 52 Q C 2.038 178.051 176.000 0.021 0.000 0.978 52 Q CA 1.831 57.647 55.803 0.021 0.000 0.844 52 Q CB -0.354 28.398 28.738 0.024 0.000 0.898 52 Q HN 0.366 nan 8.270 nan 0.000 0.426 53 A N 0.343 123.179 122.820 0.026 0.000 1.902 53 A HA -0.267 4.052 4.320 -0.001 0.000 0.217 53 A C 1.950 179.637 177.584 0.172 0.000 1.181 53 A CA 1.709 53.779 52.037 0.055 0.000 0.623 53 A CB -0.586 18.382 19.000 -0.052 0.000 0.818 53 A HN 0.545 nan 8.150 nan 0.000 0.443 54 Q N -0.479 119.413 119.800 0.154 0.000 2.050 54 Q HA -0.170 4.169 4.340 -0.001 0.000 0.202 54 Q C 1.868 177.869 176.000 0.001 0.000 0.980 54 Q CA 1.588 57.400 55.803 0.015 0.000 0.840 54 Q CB -0.182 28.470 28.738 -0.144 0.000 0.898 54 Q HN 0.645 nan 8.270 nan 0.000 0.424 55 N N 0.351 119.054 118.700 0.005 0.000 2.188 55 N HA -0.095 4.644 4.740 -0.001 0.000 0.184 55 N C 1.780 177.290 175.510 0.000 0.000 1.018 55 N CA 0.843 53.893 53.050 -0.001 0.000 0.858 55 N CB -0.179 38.311 38.487 0.004 0.000 0.989 55 N HN 0.189 nan 8.380 nan 0.000 0.426 56 L N 0.575 121.802 121.223 0.007 0.000 2.017 56 L HA -0.124 4.215 4.340 -0.001 0.000 0.208 56 L C 2.268 179.137 176.870 -0.001 0.000 1.073 56 L CA 0.864 55.704 54.840 0.000 0.000 0.745 56 L CB -0.431 41.627 42.059 -0.000 0.000 0.894 56 L HN 0.120 nan 8.230 nan 0.000 0.432 57 L N -0.686 120.546 121.223 0.014 0.000 2.012 57 L HA -0.269 4.070 4.340 -0.001 0.000 0.210 57 L C 2.863 179.720 176.870 -0.021 0.000 1.073 57 L CA 1.328 56.171 54.840 0.004 0.000 0.748 57 L CB -0.385 41.693 42.059 0.032 0.000 0.891 57 L HN 0.217 nan 8.230 nan 0.000 0.431 58 R N -0.070 120.416 120.500 -0.023 0.000 2.083 58 R HA -0.256 4.083 4.340 -0.001 0.000 0.237 58 R C 2.298 178.580 176.300 -0.030 0.000 1.137 58 R CA 2.149 58.230 56.100 -0.033 0.000 0.951 58 R CB -0.207 30.079 30.300 -0.024 0.000 0.851 58 R HN 0.409 nan 8.270 nan 0.000 0.434 59 E N 0.191 120.379 120.200 -0.022 0.000 2.072 59 E HA -0.188 4.161 4.350 -0.001 0.000 0.191 59 E C 2.055 178.639 176.600 -0.026 0.000 0.985 59 E CA 1.082 57.469 56.400 -0.021 0.000 0.801 59 E CB -0.049 29.641 29.700 -0.017 0.000 0.750 59 E HN 0.384 nan 8.360 nan 0.000 0.452 60 L N 0.398 121.605 121.223 -0.028 0.000 2.093 60 L HA -0.120 4.219 4.340 -0.001 0.000 0.208 60 L C 2.312 179.162 176.870 -0.033 0.000 1.085 60 L CA 0.797 55.619 54.840 -0.031 0.000 0.755 60 L CB -0.066 41.975 42.059 -0.029 0.000 0.904 60 L HN 0.240 nan 8.230 nan 0.000 0.435 61 L N -0.919 120.280 121.223 -0.041 0.000 2.607 61 L HA 0.084 4.423 4.340 -0.001 0.000 0.228 61 L C 0.232 177.069 176.870 -0.056 0.000 1.123 61 L CA -0.038 54.772 54.840 -0.051 0.000 0.890 61 L CB 0.037 42.050 42.059 -0.075 0.000 1.103 61 L HN 0.293 nan 8.230 nan 0.000 0.468 62 Q N 0.892 120.664 119.800 -0.048 0.000 2.443 62 Q HA -0.195 4.144 4.340 -0.001 0.000 0.337 62 Q C -0.323 175.632 176.000 -0.075 0.000 1.401 62 Q CA 0.448 56.223 55.803 -0.046 0.000 0.943 62 Q CB -1.737 26.983 28.738 -0.031 0.000 1.177 62 Q HN 0.465 nan 8.270 nan 0.000 0.394 63 I N 1.373 121.889 120.570 -0.090 0.000 2.471 63 I HA 0.155 4.324 4.170 -0.001 0.000 0.286 63 I C -1.616 174.455 176.117 -0.077 0.000 1.079 63 I CA -1.986 59.226 61.300 -0.147 0.000 1.398 63 I CB 0.365 38.286 38.000 -0.131 0.000 1.403 63 I HN 0.033 nan 8.210 nan 0.000 0.530 64 P HA 0.061 nan 4.420 nan 0.000 0.269 64 P C 0.040 177.430 177.300 0.150 0.000 1.215 64 P CA -0.205 62.940 63.100 0.075 0.000 0.780 64 P CB 0.429 32.232 31.700 0.173 0.000 0.898 65 N N 1.340 120.100 118.700 0.100 0.000 2.519 65 N HA -0.128 4.611 4.740 -0.001 0.000 0.186 65 N C 0.676 176.234 175.510 0.081 0.000 1.062 65 N CA 1.028 54.122 53.050 0.074 0.000 0.910 65 N CB -0.522 37.991 38.487 0.042 0.000 0.958 65 N HN 0.560 nan 8.380 nan 0.000 0.445 66 D N -1.318 119.153 120.400 0.118 0.000 2.342 66 D HA -0.056 4.583 4.640 -0.001 0.000 0.221 66 D C -0.357 175.886 176.300 -0.095 0.000 1.101 66 D CA -0.233 53.768 54.000 0.002 0.000 0.837 66 D CB -0.442 40.328 40.800 -0.050 0.000 0.938 66 D HN 0.111 nan 8.370 nan 0.000 0.508 67 Y N 0.713 120.996 120.300 -0.028 0.000 2.420 67 Y HA 0.422 4.971 4.550 -0.002 0.000 0.334 67 Y C 0.499 176.368 175.900 -0.051 0.000 1.094 67 Y CA -0.990 57.086 58.100 -0.041 0.000 1.126 67 Y CB 1.681 40.116 38.460 -0.042 0.000 1.217 67 Y HN -0.179 nan 8.280 nan 0.000 0.462 68 Q N 2.173 122.016 119.800 0.070 0.000 2.348 68 Q HA 0.653 4.992 4.340 -0.001 0.000 0.271 68 Q C -1.571 174.410 176.000 -0.032 0.000 1.067 68 Q CA -0.759 55.047 55.803 0.005 0.000 0.839 68 Q CB 1.440 30.167 28.738 -0.018 0.000 1.354 68 Q HN 0.717 nan 8.270 nan 0.000 0.447 69 I N 4.299 124.795 120.570 -0.125 0.000 2.312 69 I HA 0.278 4.447 4.170 -0.001 0.000 0.290 69 I C -0.683 175.194 176.117 -0.399 0.000 1.008 69 I CA -0.456 60.698 61.300 -0.243 0.000 1.226 69 I CB 0.861 38.678 38.000 -0.305 0.000 1.371 69 I HN 0.442 nan 8.210 nan 0.000 0.468 70 L N 6.297 127.355 121.223 -0.276 0.000 2.334 70 L HA 0.541 4.880 4.340 -0.001 0.000 0.275 70 L C -0.859 175.890 176.870 -0.202 0.000 1.036 70 L CA -0.502 54.209 54.840 -0.216 0.000 0.807 70 L CB 1.292 43.348 42.059 -0.005 0.000 1.231 70 L HN 0.450 nan 8.230 nan 0.000 0.438 71 F N 3.606 123.574 119.950 0.029 0.000 2.382 71 F HA 0.518 5.045 4.527 -0.001 0.000 0.361 71 F C -0.148 175.646 175.800 -0.010 0.000 1.109 71 F CA -0.677 57.331 58.000 0.013 0.000 1.031 71 F CB 1.191 40.217 39.000 0.044 0.000 1.234 71 F HN 0.163 nan 8.300 nan 0.000 0.445 72 L N 2.927 124.218 121.223 0.113 0.000 2.319 72 L HA 0.493 4.833 4.340 -0.001 0.000 0.267 72 L C -0.338 176.510 176.870 -0.036 0.000 1.011 72 L CA -1.061 53.750 54.840 -0.048 0.000 0.818 72 L CB 2.238 44.206 42.059 -0.151 0.000 1.316 72 L HN 0.541 nan 8.230 nan 0.000 0.432 73 Q N -0.101 119.658 119.800 -0.067 0.000 2.199 73 Q HA 0.520 4.859 4.340 -0.001 0.000 0.232 73 Q C 0.614 176.568 176.000 -0.076 0.000 0.969 73 Q CA 0.197 55.969 55.803 -0.053 0.000 0.925 73 Q CB 1.402 30.118 28.738 -0.038 0.000 1.198 73 Q HN 0.911 nan 8.270 nan 0.000 0.494 74 G N -0.643 108.116 108.800 -0.068 0.000 2.231 74 G HA2 -0.027 3.932 3.960 -0.001 0.000 0.206 74 G HA3 -0.027 3.932 3.960 -0.001 0.000 0.206 74 G C 0.417 175.255 174.900 -0.103 0.000 0.996 74 G CA -0.146 44.906 45.100 -0.080 0.000 0.645 74 G HN 1.274 nan 8.290 nan 0.000 0.498 75 G N -0.693 108.043 108.800 -0.106 0.000 2.829 75 G HA2 0.311 4.270 3.960 -0.001 0.000 0.628 75 G HA3 0.311 4.270 3.960 -0.001 0.000 0.628 75 G C 1.139 175.919 174.900 -0.201 0.000 1.412 75 G CA 0.985 46.003 45.100 -0.138 0.000 0.864 75 G HN 1.864 nan 8.290 nan 0.000 0.544 76 A N -0.315 122.355 122.820 -0.250 0.000 1.972 76 A HA 0.145 4.464 4.320 -0.001 0.000 0.219 76 A C 2.788 179.925 177.584 -0.745 0.000 1.169 76 A CA 2.840 54.688 52.037 -0.315 0.000 0.635 76 A CB -0.663 18.177 19.000 -0.267 0.000 0.810 76 A HN 1.593 nan 8.150 nan 0.000 0.446 77 S N -0.558 114.726 115.700 -0.693 0.000 2.383 77 S HA -0.162 4.308 4.470 -0.001 0.000 0.229 77 S C 1.802 176.167 174.600 -0.393 0.000 1.030 77 S CA 1.503 59.277 58.200 -0.710 0.000 1.002 77 S CB -0.378 62.703 63.200 -0.198 0.000 0.829 77 S HN 0.500 nan 8.310 nan 0.000 0.467 78 L N 1.801 122.867 121.223 -0.262 0.000 2.141 78 L HA -0.025 4.314 4.340 -0.001 0.000 0.209 78 L C 2.140 178.898 176.870 -0.186 0.000 1.094 78 L CA 1.601 56.344 54.840 -0.162 0.000 0.763 78 L CB -0.635 41.343 42.059 -0.136 0.000 0.908 78 L HN 0.139 nan 8.230 nan 0.000 0.437 79 Q N -0.829 118.782 119.800 -0.314 0.000 2.224 79 Q HA -0.136 4.204 4.340 -0.001 0.000 0.203 79 Q C 2.280 178.166 176.000 -0.190 0.000 0.970 79 Q CA 1.516 57.088 55.803 -0.385 0.000 0.865 79 Q CB -0.454 27.760 28.738 -0.873 0.000 0.922 79 Q HN 0.606 nan 8.270 nan 0.000 0.445 80 F N -0.110 119.755 119.950 -0.141 0.000 2.202 80 F HA -0.239 4.287 4.527 -0.001 0.000 0.301 80 F C 2.492 178.281 175.800 -0.017 0.000 1.082 80 F CA 1.127 59.111 58.000 -0.026 0.000 1.313 80 F CB -0.005 39.028 39.000 0.055 0.000 1.024 80 F HN 0.139 nan 8.300 nan 0.000 0.495 81 T N -0.708 113.937 114.554 0.151 0.000 3.033 81 T HA 0.018 4.367 4.350 -0.001 0.000 0.248 81 T C 1.855 176.581 174.700 0.044 0.000 1.040 81 T CA 0.266 62.420 62.100 0.091 0.000 1.133 81 T CB -0.021 68.886 68.868 0.066 0.000 0.895 81 T HN 0.079 nan 8.240 nan 0.000 0.465 82 M N 0.716 120.305 119.600 -0.019 0.000 2.149 82 M HA -0.018 4.461 4.480 -0.001 0.000 0.261 82 M C 2.122 178.466 176.300 0.073 0.000 1.064 82 M CA 1.342 56.598 55.300 -0.073 0.000 1.102 82 M CB -0.364 32.091 32.600 -0.240 0.000 1.369 82 M HN 0.321 nan 8.290 nan 0.000 0.408 83 L N 1.652 122.941 121.223 0.108 0.000 1.976 83 L HA -0.051 4.288 4.340 -0.001 0.000 0.209 83 L C -0.831 176.100 176.870 0.102 0.000 1.071 83 L CA 2.126 57.029 54.840 0.105 0.000 0.746 83 L CB -1.874 40.137 42.059 -0.079 0.000 0.890 83 L HN 0.036 nan 8.230 nan 0.000 0.432 84 P HA -0.212 nan 4.420 nan 0.000 0.218 84 P C 2.031 179.436 177.300 0.175 0.000 1.149 84 P CA 1.736 64.991 63.100 0.257 0.000 0.817 84 P CB -0.260 31.606 31.700 0.277 0.000 0.785 85 M N -0.686 118.984 119.600 0.117 0.000 2.202 85 M HA -0.136 4.343 4.480 -0.001 0.000 0.262 85 M C 1.714 178.068 176.300 0.089 0.000 1.063 85 M CA 1.689 57.036 55.300 0.078 0.000 1.097 85 M CB -0.278 32.338 32.600 0.027 0.000 1.382 85 M HN -0.068 nan 8.290 nan 0.000 0.413 86 N N -0.771 118.010 118.700 0.136 0.000 2.402 86 N HA 0.054 4.793 4.740 -0.001 0.000 0.174 86 N C 1.425 177.021 175.510 0.143 0.000 1.027 86 N CA 0.918 54.061 53.050 0.155 0.000 0.891 86 N CB 0.467 39.137 38.487 0.306 0.000 1.016 86 N HN 0.379 nan 8.380 nan 0.000 0.439 87 L N 0.381 121.708 121.223 0.173 0.000 2.642 87 L HA 0.209 4.548 4.340 -0.001 0.000 0.233 87 L C 0.133 177.135 176.870 0.219 0.000 1.077 87 L CA -0.056 54.897 54.840 0.189 0.000 0.879 87 L CB 0.488 42.683 42.059 0.227 0.000 1.151 87 L HN 0.022 nan 8.230 nan 0.000 0.495 88 L N 2.403 123.774 121.223 0.247 0.000 2.395 88 L HA 0.172 4.511 4.340 -0.001 0.000 0.268 88 L C 0.640 177.570 176.870 0.100 0.000 1.223 88 L CA 0.174 55.122 54.840 0.181 0.000 1.093 88 L CB -0.292 41.895 42.059 0.213 0.000 1.349 88 L HN 0.073 nan 8.230 nan 0.000 0.427 89 T N 0.401 114.996 114.554 0.069 0.000 2.881 89 T HA 0.672 5.021 4.350 -0.001 0.000 0.278 89 T C 0.475 175.193 174.700 0.030 0.000 0.982 89 T CA -0.416 61.713 62.100 0.047 0.000 0.989 89 T CB 0.636 69.528 68.868 0.039 0.000 1.058 89 T HN 0.650 nan 8.240 nan 0.000 0.529 90 K N -0.278 120.137 120.400 0.025 0.000 2.524 90 K HA 0.456 4.775 4.320 -0.001 0.000 0.279 90 K C 1.538 178.145 176.600 0.012 0.000 0.993 90 K CA 0.186 56.484 56.287 0.018 0.000 1.030 90 K CB -1.418 31.091 32.500 0.016 0.000 0.891 90 K HN 2.144 nan 8.250 nan 0.000 0.488 91 G N 0.610 109.415 108.800 0.009 0.000 2.217 91 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.246 91 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.246 91 G C 0.673 175.570 174.900 -0.005 0.000 0.990 91 G CA 1.379 46.481 45.100 0.003 0.000 0.627 91 G HN 1.967 nan 8.290 nan 0.000 0.522 92 T N -1.059 113.491 114.554 -0.007 0.000 2.936 92 T HA 0.791 5.140 4.350 -0.001 0.000 0.282 92 T C -0.021 174.655 174.700 -0.040 0.000 1.003 92 T CA -0.734 61.350 62.100 -0.028 0.000 1.005 92 T CB 2.395 71.246 68.868 -0.029 0.000 1.097 92 T HN 0.594 nan 8.240 nan 0.000 0.532 93 I N 0.535 121.053 120.570 -0.086 0.000 2.545 93 I HA 0.512 4.681 4.170 -0.001 0.000 0.292 93 I C 0.591 176.568 176.117 -0.234 0.000 1.040 93 I CA -1.227 60.020 61.300 -0.088 0.000 1.068 93 I CB 2.167 40.135 38.000 -0.053 0.000 1.251 93 I HN 0.956 nan 8.210 nan 0.000 0.424 94 G N 3.781 112.480 108.800 -0.168 0.000 2.457 94 G HA2 0.193 4.152 3.960 -0.001 0.000 0.316 94 G HA3 0.193 4.152 3.960 -0.001 0.000 0.316 94 G C -0.523 174.357 174.900 -0.034 0.000 1.030 94 G CA -0.258 44.627 45.100 -0.358 0.000 1.073 94 G HN 0.508 nan 8.290 nan 0.000 0.430 95 N N 1.479 120.027 118.700 -0.253 0.000 2.426 95 N HA 0.399 5.138 4.740 -0.001 0.000 0.275 95 N C -1.367 174.087 175.510 -0.092 0.000 1.019 95 N CA -0.426 52.634 53.050 0.017 0.000 0.941 95 N CB 0.775 39.285 38.487 0.039 0.000 1.123 95 N HN 0.374 nan 8.380 nan 0.000 0.486 96 Y N 1.140 121.491 120.300 0.085 0.000 2.393 96 Y HA 0.416 4.965 4.550 -0.002 0.000 0.341 96 Y C -0.026 175.887 175.900 0.022 0.000 0.988 96 Y CA -0.875 57.289 58.100 0.106 0.000 1.078 96 Y CB 1.632 40.137 38.460 0.076 0.000 1.203 96 Y HN 0.111 nan 8.280 nan 0.000 0.453 97 V N 5.329 125.321 119.914 0.130 0.000 2.364 97 V HA 0.276 4.396 4.120 -0.001 0.000 0.272 97 V C -0.192 176.018 176.094 0.194 0.000 1.036 97 V CA -0.787 61.540 62.300 0.044 0.000 0.880 97 V CB 0.807 32.572 31.823 -0.096 0.000 0.991 97 V HN 0.556 nan 8.190 nan 0.000 0.460 98 L N 5.558 126.890 121.223 0.183 0.000 2.260 98 L HA 0.420 4.760 4.340 -0.001 0.000 0.289 98 L C 0.947 177.950 176.870 0.222 0.000 1.057 98 L CA -0.024 54.935 54.840 0.198 0.000 0.811 98 L CB 1.148 43.353 42.059 0.244 0.000 1.184 98 L HN 0.860 nan 8.230 nan 0.000 0.429 99 T N -1.710 112.854 114.554 0.017 0.000 3.209 99 T HA 0.520 4.869 4.350 -0.001 0.000 0.295 99 T C 0.367 174.709 174.700 -0.596 0.000 0.977 99 T CA 0.073 62.140 62.100 -0.054 0.000 0.922 99 T CB 0.801 69.766 68.868 0.162 0.000 1.152 99 T HN 0.741 nan 8.240 nan 0.000 0.527 100 G N 0.386 108.513 108.800 -1.122 0.000 2.341 100 G HA2 0.401 4.361 3.960 -0.001 0.000 0.299 100 G HA3 0.401 4.361 3.960 -0.001 0.000 0.299 100 G C 0.326 174.852 174.900 -0.622 0.000 1.274 100 G CA 0.139 44.521 45.100 -1.197 0.000 0.853 100 G HN -0.056 nan 8.290 nan 0.000 0.493 101 S N -1.335 114.262 115.700 -0.171 0.000 2.368 101 S HA -0.064 4.405 4.470 -0.001 0.000 0.224 101 S C 1.852 176.316 174.600 -0.227 0.000 1.029 101 S CA 2.198 60.298 58.200 -0.166 0.000 0.988 101 S CB -0.396 62.656 63.200 -0.246 0.000 0.838 101 S HN 0.522 nan 8.310 nan 0.000 0.462 102 W N 1.694 123.005 121.300 0.018 0.000 2.363 102 W HA -0.053 4.607 4.660 -0.001 0.000 0.296 102 W C 2.824 179.311 176.519 -0.052 0.000 1.212 102 W CA 0.761 58.145 57.345 0.065 0.000 1.260 102 W CB -0.498 29.076 29.460 0.189 0.000 1.131 102 W HN 0.253 nan 8.180 nan 0.000 0.530 103 S N 0.342 116.135 115.700 0.156 0.000 2.368 103 S HA -0.212 4.257 4.470 -0.001 0.000 0.225 103 S C 1.391 175.951 174.600 -0.066 0.000 1.030 103 S CA 1.606 59.865 58.200 0.099 0.000 0.999 103 S CB -0.502 62.766 63.200 0.113 0.000 0.844 103 S HN 0.395 nan 8.310 nan 0.000 0.459 104 E N 1.160 121.307 120.200 -0.088 0.000 2.077 104 E HA -0.119 4.230 4.350 -0.001 0.000 0.193 104 E C 2.087 178.565 176.600 -0.203 0.000 0.989 104 E CA 0.765 57.093 56.400 -0.118 0.000 0.800 104 E CB -0.058 29.613 29.700 -0.049 0.000 0.746 104 E HN 0.320 nan 8.360 nan 0.000 0.452 105 K N 0.519 120.796 120.400 -0.205 0.000 2.097 105 K HA -0.109 4.210 4.320 -0.001 0.000 0.206 105 K C 2.177 178.442 176.600 -0.558 0.000 1.049 105 K CA 1.028 57.180 56.287 -0.226 0.000 0.933 105 K CB -0.256 32.270 32.500 0.043 0.000 0.717 105 K HN 0.081 nan 8.250 nan 0.000 0.442 106 A N 1.735 123.953 122.820 -1.003 0.000 1.877 106 A HA -0.172 4.148 4.320 -0.001 0.000 0.216 106 A C 2.216 179.383 177.584 -0.695 0.000 1.186 106 A CA 1.322 52.731 52.037 -1.046 0.000 0.620 106 A CB -0.624 17.888 19.000 -0.813 0.000 0.822 106 A HN 0.240 nan 8.150 nan 0.000 0.443 107 L N 0.304 121.036 121.223 -0.818 0.000 2.012 107 L HA -0.188 4.152 4.340 -0.001 0.000 0.210 107 L C 2.342 178.908 176.870 -0.507 0.000 1.073 107 L CA 2.827 57.049 54.840 -1.030 0.000 0.748 107 L CB -0.627 41.026 42.059 -0.676 0.000 0.891 107 L HN 0.499 nan 8.230 nan 0.000 0.431 108 K N -0.788 119.422 120.400 -0.317 0.000 2.074 108 K HA -0.231 4.088 4.320 -0.001 0.000 0.209 108 K C 1.880 178.414 176.600 -0.110 0.000 1.048 108 K CA 1.809 57.998 56.287 -0.164 0.000 0.926 108 K CB -0.156 32.281 32.500 -0.105 0.000 0.713 108 K HN 0.403 nan 8.250 nan 0.000 0.444 109 E N 0.252 120.394 120.200 -0.096 0.000 2.106 109 E HA -0.137 4.212 4.350 -0.001 0.000 0.192 109 E C 1.936 178.540 176.600 0.007 0.000 0.984 109 E CA 1.129 57.529 56.400 -0.000 0.000 0.806 109 E CB -0.228 29.526 29.700 0.089 0.000 0.750 109 E HN 0.475 nan 8.360 nan 0.000 0.458 110 A N 1.559 124.359 122.820 -0.033 0.000 1.969 110 A HA -0.160 4.159 4.320 -0.001 0.000 0.218 110 A C 2.020 179.623 177.584 0.031 0.000 1.169 110 A CA 1.188 53.265 52.037 0.067 0.000 0.635 110 A CB -0.292 18.822 19.000 0.190 0.000 0.810 110 A HN 0.102 nan 8.150 nan 0.000 0.445 111 K N -0.596 119.782 120.400 -0.036 0.000 2.209 111 K HA -0.034 4.286 4.320 -0.001 0.000 0.204 111 K C 1.583 178.185 176.600 0.004 0.000 1.048 111 K CA 1.005 57.280 56.287 -0.020 0.000 0.940 111 K CB -0.303 32.169 32.500 -0.047 0.000 0.729 111 K HN 0.447 nan 8.250 nan 0.000 0.451 112 L N 0.418 121.646 121.223 0.009 0.000 2.376 112 L HA -0.104 4.235 4.340 -0.001 0.000 0.219 112 L C 1.686 178.573 176.870 0.029 0.000 1.133 112 L CA 0.899 55.750 54.840 0.019 0.000 0.816 112 L CB 0.165 42.238 42.059 0.023 0.000 0.933 112 L HN 0.161 nan 8.230 nan 0.000 0.449 113 L N -2.410 118.838 121.223 0.042 0.000 2.840 113 L HA 0.414 4.753 4.340 -0.001 0.000 0.249 113 L C 0.755 177.659 176.870 0.055 0.000 1.119 113 L CA 0.104 54.976 54.840 0.053 0.000 0.930 113 L CB 0.721 42.825 42.059 0.074 0.000 1.295 113 L HN 0.193 nan 8.230 nan 0.000 0.534 114 G N -1.055 107.778 108.800 0.055 0.000 2.490 114 G HA2 0.162 4.121 3.960 -0.001 0.000 0.308 114 G HA3 0.162 4.121 3.960 -0.001 0.000 0.308 114 G C -1.516 173.411 174.900 0.045 0.000 1.286 114 G CA -0.581 44.549 45.100 0.050 0.000 0.825 114 G HN -0.235 nan 8.290 nan 0.000 0.479 115 E N 0.999 121.222 120.200 0.039 0.000 2.366 115 E HA 0.376 4.725 4.350 -0.001 0.000 0.266 115 E C 0.234 176.869 176.600 0.058 0.000 1.015 115 E CA 0.418 56.842 56.400 0.040 0.000 0.906 115 E CB 0.976 30.692 29.700 0.027 0.000 0.979 115 E HN 0.642 nan 8.360 nan 0.000 0.443 116 T N 0.798 115.398 114.554 0.078 0.000 2.930 116 T HA 0.470 4.819 4.350 -0.001 0.000 0.290 116 T C -0.355 174.451 174.700 0.177 0.000 1.052 116 T CA -0.854 61.322 62.100 0.128 0.000 1.017 116 T CB 2.358 71.276 68.868 0.083 0.000 1.137 116 T HN 0.489 nan 8.240 nan 0.000 0.511 117 H N -0.132 118.994 119.070 0.094 0.000 2.980 117 H HA 0.534 5.089 4.556 -0.001 0.000 0.367 117 H C -1.624 173.768 175.328 0.107 0.000 1.206 117 H CA -0.955 55.136 56.048 0.071 0.000 1.126 117 H CB 2.111 31.898 29.762 0.042 0.000 1.838 117 H HN 0.630 nan 8.280 nan 0.000 0.552 118 I N 3.153 123.381 120.570 -0.570 0.000 2.359 118 I HA 0.194 4.364 4.170 -0.001 0.000 0.284 118 I C 1.137 177.062 176.117 -0.320 0.000 1.018 118 I CA -0.223 60.918 61.300 -0.265 0.000 1.173 118 I CB 1.572 39.475 38.000 -0.162 0.000 1.326 118 I HN 0.706 nan 8.210 nan 0.000 0.462 119 A N 5.364 128.153 122.820 -0.053 0.000 1.930 119 A HA 0.445 4.764 4.320 -0.001 0.000 0.217 119 A C 1.020 178.612 177.584 0.013 0.000 1.175 119 A CA 1.392 53.445 52.037 0.027 0.000 0.627 119 A CB 0.024 18.951 19.000 -0.122 0.000 0.815 119 A HN 0.777 nan 8.150 nan 0.000 0.443 120 A N -2.368 120.437 122.820 -0.025 0.000 2.597 120 A HA 0.619 4.938 4.320 -0.001 0.000 0.292 120 A C -0.563 177.075 177.584 0.091 0.000 1.057 120 A CA 0.359 52.451 52.037 0.092 0.000 0.674 120 A CB 0.396 19.564 19.000 0.281 0.000 1.278 120 A HN 1.182 nan 8.150 nan 0.000 0.416 121 S N -0.601 115.169 115.700 0.116 0.000 2.535 121 S HA 0.652 5.121 4.470 -0.001 0.000 0.272 121 S C 0.001 174.660 174.600 0.099 0.000 1.149 121 S CA 0.450 58.731 58.200 0.134 0.000 0.888 121 S CB 1.387 64.637 63.200 0.084 0.000 1.110 121 S HN 1.813 nan 8.310 nan 0.000 0.463 122 T N 1.033 115.667 114.554 0.133 0.000 3.215 122 T HA 0.296 4.645 4.350 -0.001 0.000 0.271 122 T C 1.203 175.710 174.700 -0.322 0.000 1.012 122 T CA -0.341 61.764 62.100 0.008 0.000 0.899 122 T CB 0.123 69.051 68.868 0.100 0.000 1.089 122 T HN 0.605 nan 8.240 nan 0.000 0.552 123 K N 1.602 121.699 120.400 -0.506 0.000 2.147 123 K HA 0.008 4.327 4.320 -0.001 0.000 0.205 123 K C 2.400 178.667 176.600 -0.556 0.000 1.049 123 K CA 1.203 56.851 56.287 -1.066 0.000 0.936 123 K CB -0.492 31.662 32.500 -0.577 0.000 0.722 123 K HN 0.402 nan 8.250 nan 0.000 0.446 124 A N 1.279 123.924 122.820 -0.291 0.000 1.933 124 A HA -0.161 4.158 4.320 -0.001 0.000 0.218 124 A C 1.128 178.619 177.584 -0.156 0.000 1.175 124 A CA 1.791 53.723 52.037 -0.175 0.000 0.628 124 A CB -0.459 18.477 19.000 -0.106 0.000 0.814 124 A HN 0.546 nan 8.150 nan 0.000 0.444 125 N N -0.464 118.136 118.700 -0.166 0.000 2.279 125 N HA 0.268 5.007 4.740 -0.001 0.000 0.226 125 N C -0.086 175.358 175.510 -0.110 0.000 1.126 125 N CA 0.455 53.439 53.050 -0.110 0.000 0.846 125 N CB 0.513 38.952 38.487 -0.079 0.000 1.050 125 N HN 0.167 nan 8.380 nan 0.000 0.502 126 S N 0.047 115.626 115.700 -0.201 0.000 3.672 126 S HA -0.237 4.232 4.470 -0.001 0.000 0.319 126 S C -0.522 174.081 174.600 0.005 0.000 1.151 126 S CA 0.164 58.297 58.200 -0.112 0.000 0.911 126 S CB -2.020 61.270 63.200 0.150 0.000 0.939 126 S HN 0.652 nan 8.310 nan 0.000 0.524 127 Y N -1.344 118.894 120.300 -0.105 0.000 3.125 127 Y HA -0.307 4.242 4.550 -0.001 0.000 0.200 127 Y C 1.264 177.207 175.900 0.072 0.000 1.373 127 Y CA 0.817 58.828 58.100 -0.149 0.000 1.180 127 Y CB -1.748 36.341 38.460 -0.618 0.000 1.381 127 Y HN 0.577 nan 8.280 nan 0.000 0.501 128 Q N -0.142 119.713 119.800 0.092 0.000 2.392 128 Q HA 0.100 4.439 4.340 -0.001 0.000 0.203 128 Q C 0.706 176.709 176.000 0.006 0.000 0.917 128 Q CA 0.691 56.453 55.803 -0.068 0.000 0.939 128 Q CB 0.701 29.296 28.738 -0.238 0.000 1.063 128 Q HN 0.504 nan 8.270 nan 0.000 0.516 129 S N -0.981 114.747 115.700 0.045 0.000 2.625 129 S HA 0.486 4.955 4.470 -0.001 0.000 0.271 129 S C -0.908 173.708 174.600 0.027 0.000 1.161 129 S CA -0.999 57.210 58.200 0.015 0.000 0.820 129 S CB 1.330 64.516 63.200 -0.024 0.000 1.137 129 S HN -0.021 nan 8.310 nan 0.000 0.470 130 I N 2.793 123.335 120.570 -0.046 0.000 2.371 130 I HA 0.415 4.584 4.170 -0.001 0.000 0.290 130 I C -1.964 174.125 176.117 -0.045 0.000 1.028 130 I CA -2.236 58.996 61.300 -0.114 0.000 1.345 130 I CB 0.198 37.997 38.000 -0.334 0.000 1.407 130 I HN 0.559 nan 8.210 nan 0.000 0.501 131 P HA 0.091 nan 4.420 nan 0.000 0.272 131 P C -0.424 176.915 177.300 0.066 0.000 1.223 131 P CA -0.392 62.787 63.100 0.132 0.000 0.784 131 P CB 0.740 32.617 31.700 0.295 0.000 0.923 132 D N 0.788 121.165 120.400 -0.037 0.000 2.488 132 D HA -0.005 4.634 4.640 -0.001 0.000 0.238 132 D C 1.156 177.323 176.300 -0.222 0.000 1.138 132 D CA 0.249 54.138 54.000 -0.186 0.000 0.873 132 D CB 0.040 40.763 40.800 -0.127 0.000 1.183 132 D HN 0.322 nan 8.370 nan 0.000 0.458 133 F N 0.575 120.229 119.950 -0.493 0.000 2.333 133 F HA -0.198 4.328 4.527 -0.001 0.000 0.300 133 F C 2.564 177.985 175.800 -0.633 0.000 1.083 133 F CA 0.369 57.748 58.000 -1.034 0.000 1.395 133 F CB -0.062 38.540 39.000 -0.664 0.000 1.056 133 F HN 0.329 nan 8.300 nan 0.000 0.529 134 S N 0.437 116.055 115.700 -0.137 0.000 2.474 134 S HA -0.180 4.289 4.470 -0.001 0.000 0.235 134 S C 1.180 175.793 174.600 0.022 0.000 0.997 134 S CA 1.005 59.178 58.200 -0.045 0.000 0.949 134 S CB -0.607 62.569 63.200 -0.040 0.000 0.766 134 S HN 0.562 nan 8.310 nan 0.000 0.517 135 E N 0.311 120.544 120.200 0.055 0.000 2.502 135 E HA 0.132 4.482 4.350 -0.001 0.000 0.194 135 E C -0.683 176.130 176.600 0.355 0.000 1.062 135 E CA -0.294 56.212 56.400 0.177 0.000 0.867 135 E CB -0.113 29.700 29.700 0.188 0.000 0.888 135 E HN 0.450 nan 8.360 nan 0.000 0.510 136 F N 2.637 122.663 119.950 0.127 0.000 2.533 136 F HA 0.070 4.596 4.527 -0.001 0.000 0.378 136 F C 1.027 176.888 175.800 0.101 0.000 1.070 136 F CA -0.591 57.487 58.000 0.130 0.000 1.172 136 F CB 0.222 39.301 39.000 0.133 0.000 1.085 136 F HN -0.085 nan 8.300 nan 0.000 0.552 137 Q N 4.889 124.863 119.800 0.291 0.000 2.369 137 Q HA 0.294 4.633 4.340 -0.001 0.000 0.247 137 Q C -0.559 175.541 176.000 0.167 0.000 1.083 137 Q CA -0.160 55.779 55.803 0.227 0.000 0.905 137 Q CB 0.761 29.690 28.738 0.318 0.000 1.305 137 Q HN 0.558 nan 8.270 nan 0.000 0.465 138 L N 2.675 123.920 121.223 0.037 0.000 2.334 138 L HA 0.471 4.810 4.340 -0.001 0.000 0.275 138 L C 0.107 176.885 176.870 -0.154 0.000 1.036 138 L CA -0.861 53.928 54.840 -0.085 0.000 0.807 138 L CB 1.102 42.976 42.059 -0.309 0.000 1.231 138 L HN 0.456 nan 8.230 nan 0.000 0.438 139 N N 0.638 119.268 118.700 -0.118 0.000 2.321 139 N HA 0.217 4.956 4.740 -0.001 0.000 0.299 139 N C 0.656 176.181 175.510 0.024 0.000 1.048 139 N CA -0.021 52.968 53.050 -0.102 0.000 0.836 139 N CB 1.956 40.344 38.487 -0.166 0.000 1.269 139 N HN 0.699 nan 8.380 nan 0.000 0.486 140 E N 1.202 121.405 120.200 0.006 0.000 2.204 140 E HA -0.193 4.157 4.350 -0.001 0.000 0.195 140 E C 0.890 177.527 176.600 0.062 0.000 0.990 140 E CA 1.292 57.728 56.400 0.060 0.000 0.821 140 E CB -0.698 29.012 29.700 0.018 0.000 0.750 140 E HN 0.700 nan 8.360 nan 0.000 0.477 141 N N 0.914 119.623 118.700 0.015 0.000 2.327 141 N HA 0.026 4.765 4.740 -0.001 0.000 0.231 141 N C -0.991 174.499 175.510 -0.033 0.000 1.130 141 N CA -0.140 52.906 53.050 -0.007 0.000 0.845 141 N CB 0.096 38.572 38.487 -0.017 0.000 1.073 141 N HN 0.109 nan 8.380 nan 0.000 0.496 142 D N 1.013 121.402 120.400 -0.018 0.000 2.450 142 D HA 0.116 4.755 4.640 -0.001 0.000 0.247 142 D C 1.008 177.207 176.300 -0.169 0.000 1.162 142 D CA 0.022 53.966 54.000 -0.094 0.000 0.879 142 D CB 1.596 42.387 40.800 -0.015 0.000 1.163 142 D HN 0.342 nan 8.370 nan 0.000 0.472 143 A N 3.352 126.017 122.820 -0.259 0.000 1.968 143 A HA 0.013 4.332 4.320 -0.001 0.000 0.217 143 A C 0.197 177.731 177.584 -0.084 0.000 1.169 143 A CA 1.148 53.081 52.037 -0.174 0.000 0.638 143 A CB -0.295 18.623 19.000 -0.137 0.000 0.812 143 A HN 0.694 nan 8.150 nan 0.000 0.446 144 Y N -5.147 115.098 120.300 -0.091 0.000 2.741 144 Y HA 0.626 5.175 4.550 -0.001 0.000 0.339 144 Y C -1.318 174.508 175.900 -0.124 0.000 1.226 144 Y CA -1.860 56.167 58.100 -0.120 0.000 1.072 144 Y CB 0.588 39.004 38.460 -0.074 0.000 1.331 144 Y HN 0.028 nan 8.280 nan 0.000 0.453 145 L N 2.696 123.983 121.223 0.105 0.000 2.333 145 L HA 0.515 4.854 4.340 -0.001 0.000 0.280 145 L C -1.124 175.795 176.870 0.082 0.000 1.004 145 L CA -0.340 54.530 54.840 0.051 0.000 0.820 145 L CB 1.180 43.272 42.059 0.055 0.000 1.247 145 L HN 0.877 nan 8.230 nan 0.000 0.416 146 H N 6.339 125.331 119.070 -0.129 0.000 2.466 146 H HA 0.554 5.109 4.556 -0.001 0.000 0.338 146 H C -1.034 174.262 175.328 -0.054 0.000 1.091 146 H CA -0.509 55.449 56.048 -0.149 0.000 1.207 146 H CB 1.476 30.966 29.762 -0.452 0.000 1.466 146 H HN 0.790 nan 8.280 nan 0.000 0.493 147 I N 1.273 121.606 120.570 -0.395 0.000 3.002 147 I HA 0.487 4.656 4.170 -0.001 0.000 0.310 147 I C -0.985 174.971 176.117 -0.268 0.000 1.087 147 I CA -0.900 60.297 61.300 -0.172 0.000 1.017 147 I CB 2.599 40.468 38.000 -0.219 0.000 1.226 147 I HN 0.333 nan 8.210 nan 0.000 0.443 148 T N 1.842 116.411 114.554 0.024 0.000 2.893 148 T HA 0.197 4.547 4.350 -0.001 0.000 0.324 148 T C 1.073 175.859 174.700 0.144 0.000 1.082 148 T CA -0.182 61.968 62.100 0.083 0.000 0.983 148 T CB 1.217 70.229 68.868 0.240 0.000 1.005 148 T HN 0.833 nan 8.240 nan 0.000 0.475 149 S N 2.719 118.429 115.700 0.017 0.000 2.368 149 S HA -0.082 4.387 4.470 -0.001 0.000 0.225 149 S C 0.827 175.657 174.600 0.383 0.000 1.030 149 S CA 0.587 58.905 58.200 0.196 0.000 0.999 149 S CB -0.114 63.178 63.200 0.153 0.000 0.844 149 S HN 0.677 nan 8.310 nan 0.000 0.459 150 N N 1.488 120.344 118.700 0.259 0.000 2.448 150 N HA 0.191 4.930 4.740 -0.001 0.000 0.279 150 N C -1.903 173.769 175.510 0.269 0.000 1.025 150 N CA -0.425 52.786 53.050 0.268 0.000 0.898 150 N CB 0.999 39.622 38.487 0.228 0.000 1.303 150 N HN 0.235 nan 8.380 nan 0.000 0.495 151 N N 2.977 121.854 118.700 0.295 0.000 2.602 151 N HA 0.061 4.800 4.740 -0.001 0.000 0.238 151 N C 0.843 176.553 175.510 0.334 0.000 1.084 151 N CA -0.072 53.170 53.050 0.320 0.000 0.952 151 N CB 1.003 39.653 38.487 0.271 0.000 1.244 151 N HN 0.537 nan 8.380 nan 0.000 0.512 152 T N 0.756 115.540 114.554 0.384 0.000 2.778 152 T HA -0.103 4.247 4.350 -0.001 0.000 0.269 152 T C 1.881 176.726 174.700 0.243 0.000 1.050 152 T CA 1.018 63.322 62.100 0.341 0.000 1.137 152 T CB 0.189 69.305 68.868 0.413 0.000 0.860 152 T HN 0.448 nan 8.240 nan 0.000 0.468 153 I N -1.185 119.487 120.570 0.171 0.000 2.852 153 I HA 0.043 4.212 4.170 -0.001 0.000 0.264 153 I C 1.565 177.498 176.117 -0.306 0.000 1.179 153 I CA 0.888 62.103 61.300 -0.141 0.000 1.480 153 I CB 0.053 37.780 38.000 -0.454 0.000 1.111 153 I HN 0.202 nan 8.210 nan 0.000 0.441 154 Y N 0.273 120.599 120.300 0.043 0.000 2.478 154 Y HA 0.278 4.827 4.550 -0.001 0.000 0.261 154 Y C 1.774 177.779 175.900 0.175 0.000 1.127 154 Y CA 0.440 58.566 58.100 0.043 0.000 1.288 154 Y CB 0.547 39.078 38.460 0.117 0.000 1.084 154 Y HN 0.184 nan 8.280 nan 0.000 0.530 155 G N 1.378 110.351 108.800 0.289 0.000 2.149 155 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.235 155 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.235 155 G C 0.095 175.173 174.900 0.296 0.000 1.018 155 G CA 0.374 45.641 45.100 0.277 0.000 0.728 155 G HN 0.410 nan 8.290 nan 0.000 0.508 156 T N -3.159 111.568 114.554 0.289 0.000 2.932 156 T HA 0.789 5.138 4.350 -0.001 0.000 0.289 156 T C -0.628 174.202 174.700 0.218 0.000 1.039 156 T CA -0.256 61.979 62.100 0.226 0.000 1.024 156 T CB 2.877 71.868 68.868 0.203 0.000 1.090 156 T HN 0.692 nan 8.240 nan 0.000 0.496 157 Q N 0.586 120.488 119.800 0.170 0.000 2.320 157 Q HA 0.331 4.671 4.340 -0.001 0.000 0.272 157 Q C -1.735 174.361 176.000 0.161 0.000 1.023 157 Q CA -0.811 55.123 55.803 0.218 0.000 0.855 157 Q CB 1.801 30.656 28.738 0.196 0.000 1.367 157 Q HN 0.763 nan 8.270 nan 0.000 0.406 158 Y N 2.604 122.965 120.300 0.102 0.000 2.805 158 Y HA -0.117 4.433 4.550 -0.001 0.000 0.331 158 Y C 1.381 177.193 175.900 -0.147 0.000 1.241 158 Y CA 0.669 58.770 58.100 0.002 0.000 1.546 158 Y CB 0.621 39.058 38.460 -0.038 0.000 1.248 158 Y HN 0.586 nan 8.280 nan 0.000 0.559 159 Q N 2.179 121.954 119.800 -0.042 0.000 2.331 159 Q HA 0.010 4.349 4.340 -0.001 0.000 0.203 159 Q C 0.087 175.995 176.000 -0.154 0.000 0.944 159 Q CA 0.713 56.465 55.803 -0.084 0.000 0.892 159 Q CB -0.011 28.675 28.738 -0.086 0.000 0.983 159 Q HN 0.827 nan 8.270 nan 0.000 0.482 160 N N -1.479 117.098 118.700 -0.204 0.000 3.020 160 N HA 0.277 5.016 4.740 -0.001 0.000 0.248 160 N C -1.512 173.903 175.510 -0.158 0.000 1.480 160 N CA -0.551 52.377 53.050 -0.203 0.000 0.874 160 N CB 0.631 39.139 38.487 0.035 0.000 1.433 160 N HN -0.150 nan 8.380 nan 0.000 0.530 161 F N -0.038 120.106 119.950 0.324 0.000 2.546 161 F HA 0.568 5.094 4.527 -0.001 0.000 0.320 161 F C -1.897 173.812 175.800 -0.153 0.000 1.076 161 F CA -1.743 56.321 58.000 0.106 0.000 0.928 161 F CB 2.365 41.369 39.000 0.006 0.000 1.189 161 F HN 0.191 nan 8.300 nan 0.000 0.465 162 P HA 0.061 nan 4.420 nan 0.000 0.275 162 P C -1.087 176.100 177.300 -0.189 0.000 1.228 162 P CA -0.256 62.516 63.100 -0.548 0.000 0.786 162 P CB 0.874 32.158 31.700 -0.693 0.000 0.927 163 E N 2.051 122.199 120.200 -0.087 0.000 2.180 163 E HA 0.304 4.653 4.350 -0.001 0.000 0.283 163 E C -0.298 176.292 176.600 -0.017 0.000 1.061 163 E CA -0.364 56.007 56.400 -0.049 0.000 0.861 163 E CB 0.502 30.200 29.700 -0.004 0.000 1.056 163 E HN 0.307 nan 8.360 nan 0.000 0.407 164 I N 3.277 123.837 120.570 -0.016 0.000 2.466 164 I HA 0.170 4.339 4.170 -0.001 0.000 0.289 164 I C 0.460 176.615 176.117 0.064 0.000 1.026 164 I CA -0.602 60.739 61.300 0.069 0.000 1.078 164 I CB 1.473 39.505 38.000 0.054 0.000 1.249 164 I HN 0.461 nan 8.210 nan 0.000 0.429 165 N N 3.319 122.099 118.700 0.134 0.000 2.168 165 N HA -0.019 4.720 4.740 -0.001 0.000 0.216 165 N C 1.319 176.882 175.510 0.090 0.000 1.259 165 N CA 0.077 53.171 53.050 0.073 0.000 0.902 165 N CB 0.532 39.052 38.487 0.054 0.000 1.079 165 N HN 0.661 nan 8.380 nan 0.000 0.507 166 H N 0.174 119.242 119.070 -0.003 0.000 2.544 166 H HA 0.459 5.015 4.556 -0.001 0.000 0.269 166 H C 0.122 175.447 175.328 -0.004 0.000 0.970 166 H CA 0.302 56.347 56.048 -0.003 0.000 1.219 166 H CB 0.519 30.280 29.762 -0.003 0.000 1.421 166 H HN 0.034 nan 8.280 nan 0.000 0.555 167 A N 1.206 123.677 122.820 -0.581 0.000 2.608 167 A HA 0.509 4.828 4.320 -0.001 0.000 0.292 167 A C -2.956 174.490 177.584 -0.229 0.000 1.066 167 A CA -1.476 50.271 52.037 -0.483 0.000 0.676 167 A CB 1.430 19.992 19.000 -0.730 0.000 1.277 167 A HN 0.087 nan 8.150 nan 0.000 0.413 168 P HA 0.382 nan 4.420 nan 0.000 0.275 168 P C -0.717 176.579 177.300 -0.006 0.000 1.227 168 P CA -0.176 62.902 63.100 -0.036 0.000 0.781 168 P CB 0.726 32.424 31.700 -0.005 0.000 0.906 169 L N 4.759 125.970 121.223 -0.020 0.000 2.281 169 L HA 0.308 4.647 4.340 -0.001 0.000 0.285 169 L C -0.511 176.403 176.870 0.074 0.000 1.074 169 L CA -0.035 54.798 54.840 -0.011 0.000 0.817 169 L CB -0.283 41.687 42.059 -0.147 0.000 1.168 169 L HN 0.177 nan 8.230 nan 0.000 0.434 170 I N 5.175 125.761 120.570 0.027 0.000 2.474 170 I HA 0.669 4.838 4.170 -0.001 0.000 0.294 170 I C -0.022 175.966 176.117 -0.215 0.000 1.005 170 I CA -0.695 60.584 61.300 -0.034 0.000 1.113 170 I CB 1.141 39.110 38.000 -0.052 0.000 1.289 170 I HN 0.742 nan 8.210 nan 0.000 0.436 171 A N 4.077 126.706 122.820 -0.319 0.000 2.374 171 A HA 0.468 4.787 4.320 -0.001 0.000 0.305 171 A C -0.772 176.351 177.584 -0.767 0.000 1.053 171 A CA -0.602 51.098 52.037 -0.561 0.000 0.726 171 A CB 1.238 19.872 19.000 -0.611 0.000 1.229 171 A HN 0.657 nan 8.150 nan 0.000 0.431 172 D N 3.037 122.955 120.400 -0.803 0.000 2.359 172 D HA 0.261 4.900 4.640 -0.001 0.000 0.250 172 D C 0.329 176.335 176.300 -0.490 0.000 1.264 172 D CA 0.258 53.725 54.000 -0.887 0.000 0.911 172 D CB 0.210 40.858 40.800 -0.253 0.000 1.056 172 D HN 0.444 nan 8.370 nan 0.000 0.499 173 M N 2.353 121.649 119.600 -0.505 0.000 2.655 173 M HA 0.055 4.534 4.480 -0.001 0.000 0.311 173 M C 1.624 177.805 176.300 -0.199 0.000 1.229 173 M CA -0.371 54.755 55.300 -0.289 0.000 0.972 173 M CB 0.427 32.832 32.600 -0.324 0.000 1.366 173 M HN 0.164 nan 8.290 nan 0.000 0.500 174 S N 1.193 116.762 115.700 -0.219 0.000 2.381 174 S HA -0.162 4.307 4.470 -0.001 0.000 0.230 174 S C 1.813 176.330 174.600 -0.139 0.000 1.052 174 S CA 2.285 60.370 58.200 -0.190 0.000 1.068 174 S CB -0.179 62.869 63.200 -0.255 0.000 0.918 174 S HN 0.693 nan 8.310 nan 0.000 0.448 175 S N 0.625 116.296 115.700 -0.048 0.000 2.557 175 S HA 0.141 4.610 4.470 -0.001 0.000 0.223 175 S C 0.415 175.125 174.600 0.184 0.000 0.969 175 S CA 0.266 58.516 58.200 0.084 0.000 0.927 175 S CB 0.118 63.466 63.200 0.247 0.000 0.806 175 S HN 0.640 nan 8.310 nan 0.000 0.489 176 D N -0.045 120.414 120.400 0.098 0.000 2.530 176 D HA 0.184 4.823 4.640 -0.001 0.000 0.253 176 D C 0.037 176.374 176.300 0.062 0.000 1.338 176 D CA -0.631 53.447 54.000 0.131 0.000 0.806 176 D CB -0.742 40.160 40.800 0.169 0.000 1.160 176 D HN 0.347 nan 8.370 nan 0.000 0.514 177 I N 1.622 122.185 120.570 -0.013 0.000 2.775 177 I HA 0.097 4.266 4.170 -0.001 0.000 0.290 177 I C 0.826 176.939 176.117 -0.008 0.000 1.203 177 I CA -0.119 61.152 61.300 -0.048 0.000 1.433 177 I CB 0.293 38.234 38.000 -0.099 0.000 1.354 177 I HN 0.134 nan 8.210 nan 0.000 0.579 178 L N 5.468 126.686 121.223 -0.008 0.000 3.843 178 L HA -0.249 4.090 4.340 -0.001 0.000 0.411 178 L C 1.299 178.196 176.870 0.046 0.000 1.205 178 L CA 1.676 56.522 54.840 0.011 0.000 0.945 178 L CB -2.189 39.871 42.059 0.002 0.000 1.929 178 L HN 0.929 nan 8.230 nan 0.000 0.934 179 S N -1.422 114.320 115.700 0.069 0.000 2.556 179 S HA 0.382 4.851 4.470 -0.001 0.000 0.216 179 S C 0.663 175.311 174.600 0.080 0.000 0.970 179 S CA 0.191 58.448 58.200 0.096 0.000 0.912 179 S CB 0.195 63.476 63.200 0.135 0.000 0.790 179 S HN 0.783 nan 8.310 nan 0.000 0.504 180 R N -1.253 119.287 120.500 0.067 0.000 2.741 180 R HA 0.527 4.867 4.340 -0.001 0.000 0.276 180 R C -3.699 172.635 176.300 0.057 0.000 1.028 180 R CA -1.803 54.336 56.100 0.064 0.000 0.865 180 R CB -0.664 29.688 30.300 0.087 0.000 1.268 180 R HN -0.087 nan 8.270 nan 0.000 0.475 181 P HA 0.178 nan 4.420 nan 0.000 0.269 181 P C -1.227 176.126 177.300 0.089 0.000 1.215 181 P CA -0.433 62.697 63.100 0.050 0.000 0.780 181 P CB 0.466 32.191 31.700 0.042 0.000 0.898 182 L N 1.600 122.868 121.223 0.074 0.000 2.455 182 L HA 0.426 4.766 4.340 -0.001 0.000 0.264 182 L C -0.490 176.439 176.870 0.098 0.000 0.968 182 L CA -0.699 54.210 54.840 0.115 0.000 0.827 182 L CB 2.006 44.083 42.059 0.030 0.000 1.317 182 L HN 0.155 nan 8.230 nan 0.000 0.407 183 K N 3.705 124.208 120.400 0.171 0.000 2.206 183 K HA 0.297 4.617 4.320 -0.001 0.000 0.268 183 K C 0.491 177.174 176.600 0.139 0.000 1.111 183 K CA -0.252 56.100 56.287 0.109 0.000 0.955 183 K CB 0.759 33.314 32.500 0.091 0.000 1.406 183 K HN 0.656 nan 8.250 nan 0.000 0.427 184 V N 2.764 122.689 119.914 0.019 0.000 2.594 184 V HA -0.272 3.847 4.120 -0.001 0.000 0.253 184 V C 1.705 177.769 176.094 -0.050 0.000 1.069 184 V CA 1.995 64.258 62.300 -0.062 0.000 1.082 184 V CB -0.780 30.818 31.823 -0.374 0.000 0.680 184 V HN 0.807 nan 8.190 nan 0.000 0.469 185 N N 0.091 118.758 118.700 -0.054 0.000 2.521 185 N HA -0.134 4.605 4.740 -0.001 0.000 0.188 185 N C 1.464 176.993 175.510 0.032 0.000 1.146 185 N CA 0.674 53.761 53.050 0.062 0.000 0.893 185 N CB -0.478 38.062 38.487 0.088 0.000 0.975 185 N HN 0.540 nan 8.380 nan 0.000 0.451 186 Q N -0.978 118.763 119.800 -0.099 0.000 2.369 186 Q HA 0.083 4.422 4.340 -0.001 0.000 0.206 186 Q C -0.532 175.127 176.000 -0.569 0.000 0.963 186 Q CA 0.654 56.212 55.803 -0.408 0.000 0.894 186 Q CB 0.013 28.329 28.738 -0.703 0.000 0.965 186 Q HN 0.411 nan 8.270 nan 0.000 0.475 187 F N -2.210 117.720 119.950 -0.034 0.000 2.538 187 F HA 0.421 4.947 4.527 -0.001 0.000 0.325 187 F C 1.213 177.067 175.800 0.091 0.000 1.066 187 F CA -0.932 57.045 58.000 -0.038 0.000 0.946 187 F CB 1.132 40.050 39.000 -0.136 0.000 1.199 187 F HN -0.223 nan 8.300 nan 0.000 0.473 188 G N 0.848 109.768 108.800 0.200 0.000 2.492 188 G HA2 0.136 4.096 3.960 -0.001 0.000 0.214 188 G HA3 0.136 4.096 3.960 -0.001 0.000 0.214 188 G C 0.102 175.052 174.900 0.084 0.000 1.147 188 G CA 0.366 45.522 45.100 0.094 0.000 0.809 188 G HN 0.445 nan 8.290 nan 0.000 0.533 189 M N 0.194 119.845 119.600 0.086 0.000 2.414 189 M HA 0.492 4.971 4.480 -0.001 0.000 0.287 189 M C -2.326 173.941 176.300 -0.055 0.000 1.181 189 M CA -0.533 54.770 55.300 0.005 0.000 0.933 189 M CB 2.243 34.782 32.600 -0.101 0.000 1.732 189 M HN -0.085 nan 8.290 nan 0.000 0.486 190 I N 5.159 125.657 120.570 -0.120 0.000 2.509 190 I HA 0.520 4.689 4.170 -0.001 0.000 0.293 190 I C -1.413 174.655 176.117 -0.082 0.000 1.020 190 I CA -0.694 60.440 61.300 -0.277 0.000 1.088 190 I CB 2.175 39.894 38.000 -0.468 0.000 1.267 190 I HN 0.688 nan 8.210 nan 0.000 0.430 191 Y N 4.335 124.532 120.300 -0.171 0.000 2.581 191 Y HA 0.941 5.490 4.550 -0.002 0.000 0.345 191 Y C -0.989 174.843 175.900 -0.113 0.000 1.036 191 Y CA -1.391 56.646 58.100 -0.105 0.000 1.042 191 Y CB 1.799 40.230 38.460 -0.047 0.000 1.289 191 Y HN 0.545 nan 8.280 nan 0.000 0.471 192 A N 1.453 124.296 122.820 0.038 0.000 2.480 192 A HA 0.628 4.947 4.320 -0.001 0.000 0.289 192 A C -0.267 177.292 177.584 -0.041 0.000 1.044 192 A CA -0.347 51.648 52.037 -0.070 0.000 0.761 192 A CB 0.491 19.422 19.000 -0.115 0.000 1.289 192 A HN 1.582 nan 8.150 nan 0.000 0.401 193 G N 0.861 109.609 108.800 -0.088 0.000 2.380 193 G HA2 0.512 4.471 3.960 -0.001 0.000 0.242 193 G HA3 0.512 4.471 3.960 -0.001 0.000 0.242 193 G C 1.060 175.887 174.900 -0.121 0.000 1.298 193 G CA 0.341 45.375 45.100 -0.110 0.000 0.878 193 G HN 1.803 nan 8.290 nan 0.000 0.542 194 A N 2.069 124.825 122.820 -0.106 0.000 2.067 194 A HA -0.063 4.256 4.320 -0.001 0.000 0.219 194 A C 2.263 179.754 177.584 -0.155 0.000 1.158 194 A CA 1.542 53.505 52.037 -0.123 0.000 0.661 194 A CB -0.145 18.782 19.000 -0.122 0.000 0.801 194 A HN 0.739 nan 8.150 nan 0.000 0.452 195 Q N 0.046 119.754 119.800 -0.153 0.000 2.541 195 Q HA -0.078 4.261 4.340 -0.001 0.000 0.215 195 Q C 0.898 176.755 176.000 -0.237 0.000 0.977 195 Q CA 1.060 56.770 55.803 -0.156 0.000 0.934 195 Q CB -0.173 28.500 28.738 -0.108 0.000 0.988 195 Q HN 0.609 nan 8.270 nan 0.000 0.521 196 K N 0.355 120.556 120.400 -0.332 0.000 2.190 196 K HA 0.075 4.394 4.320 -0.001 0.000 0.202 196 K C 0.845 176.963 176.600 -0.804 0.000 1.045 196 K CA 0.815 56.697 56.287 -0.675 0.000 0.976 196 K CB 0.275 32.379 32.500 -0.660 0.000 0.849 196 K HN 0.155 nan 8.250 nan 0.000 0.468 197 N N -0.188 118.255 118.700 -0.428 0.000 2.160 197 N HA 0.215 4.954 4.740 -0.001 0.000 0.226 197 N C 0.359 175.810 175.510 -0.098 0.000 1.256 197 N CA 0.073 52.989 53.050 -0.224 0.000 0.890 197 N CB 0.822 39.247 38.487 -0.104 0.000 1.116 197 N HN -0.023 nan 8.380 nan 0.000 0.517 198 L N -1.545 119.602 121.223 -0.125 0.000 3.217 198 L HA 0.539 4.878 4.340 -0.001 0.000 0.288 198 L C 0.889 177.688 176.870 -0.117 0.000 1.202 198 L CA 0.140 54.928 54.840 -0.086 0.000 1.027 198 L CB 0.791 42.800 42.059 -0.084 0.000 1.427 198 L HN 0.197 nan 8.230 nan 0.000 0.600 199 G N 0.728 109.444 108.800 -0.140 0.000 2.181 199 G HA2 -0.074 3.886 3.960 -0.001 0.000 0.098 199 G HA3 -0.074 3.886 3.960 -0.001 0.000 0.098 199 G C -2.995 171.823 174.900 -0.136 0.000 1.237 199 G CA -0.407 44.602 45.100 -0.152 0.000 1.238 199 G HN -0.124 nan 8.290 nan 0.000 0.468 200 P HA 0.475 nan 4.420 nan 0.000 0.280 200 P C 0.161 177.413 177.300 -0.080 0.000 1.272 200 P CA 0.359 63.408 63.100 -0.086 0.000 0.819 200 P CB 1.629 33.285 31.700 -0.073 0.000 1.122 201 S N -1.311 114.359 115.700 -0.050 0.000 2.614 201 S HA 0.509 4.978 4.470 -0.001 0.000 0.265 201 S C 1.157 175.736 174.600 -0.036 0.000 1.303 201 S CA 0.434 58.606 58.200 -0.047 0.000 1.000 201 S CB -0.044 63.139 63.200 -0.029 0.000 0.935 201 S HN 0.967 nan 8.310 nan 0.000 0.551 202 G N -0.765 108.010 108.800 -0.040 0.000 2.218 202 G HA2 -0.149 3.810 3.960 -0.001 0.000 0.216 202 G HA3 -0.149 3.810 3.960 -0.001 0.000 0.216 202 G C -0.117 174.761 174.900 -0.037 0.000 0.994 202 G CA -0.022 45.060 45.100 -0.029 0.000 0.637 202 G HN 1.537 nan 8.290 nan 0.000 0.505 203 V N 0.806 120.687 119.914 -0.054 0.000 2.925 203 V HA 0.850 4.969 4.120 -0.001 0.000 0.311 203 V C -0.725 175.345 176.094 -0.040 0.000 1.104 203 V CA 0.287 62.559 62.300 -0.046 0.000 0.954 203 V CB 2.393 34.166 31.823 -0.084 0.000 1.022 203 V HN 0.379 nan 8.190 nan 0.000 0.427 204 T N 4.779 119.334 114.554 0.000 0.000 2.812 204 T HA 0.519 4.868 4.350 -0.001 0.000 0.282 204 T C -0.695 174.061 174.700 0.094 0.000 0.990 204 T CA -0.269 61.840 62.100 0.014 0.000 0.960 204 T CB 1.453 70.312 68.868 -0.015 0.000 0.948 204 T HN 0.511 nan 8.240 nan 0.000 0.438 205 V N 4.343 124.317 119.914 0.100 0.000 2.432 205 V HA 0.422 4.541 4.120 -0.001 0.000 0.275 205 V C -0.123 176.030 176.094 0.099 0.000 1.043 205 V CA -0.469 61.927 62.300 0.160 0.000 0.925 205 V CB 1.374 33.276 31.823 0.133 0.000 0.985 205 V HN 0.690 nan 8.190 nan 0.000 0.466 206 V N 6.883 126.842 119.914 0.075 0.000 2.409 206 V HA 0.475 4.594 4.120 -0.001 0.000 0.290 206 V C -0.273 175.820 176.094 -0.003 0.000 1.017 206 V CA -0.384 61.952 62.300 0.059 0.000 0.841 206 V CB 1.588 33.467 31.823 0.093 0.000 1.003 206 V HN 0.676 nan 8.190 nan 0.000 0.426 207 I N 6.128 126.688 120.570 -0.017 0.000 2.312 207 I HA 0.562 4.731 4.170 -0.001 0.000 0.290 207 I C -0.165 175.984 176.117 0.054 0.000 1.008 207 I CA -0.652 60.643 61.300 -0.008 0.000 1.226 207 I CB 1.597 39.560 38.000 -0.061 0.000 1.371 207 I HN 0.531 nan 8.210 nan 0.000 0.468 208 V N 2.730 122.691 119.914 0.077 0.000 2.735 208 V HA 0.502 4.621 4.120 -0.001 0.000 0.310 208 V C -0.323 175.733 176.094 -0.063 0.000 1.061 208 V CA -1.157 61.142 62.300 -0.001 0.000 0.913 208 V CB 1.748 33.489 31.823 -0.138 0.000 1.005 208 V HN 0.700 nan 8.190 nan 0.000 0.428 209 K N 2.881 123.120 120.400 -0.268 0.000 2.378 209 K HA 0.272 4.591 4.320 -0.001 0.000 0.288 209 K C 0.977 177.371 176.600 -0.344 0.000 1.057 209 K CA -0.122 55.764 56.287 -0.670 0.000 0.971 209 K CB 0.692 32.819 32.500 -0.620 0.000 0.975 209 K HN 0.813 nan 8.250 nan 0.000 0.475 210 K N 2.073 122.299 120.400 -0.290 0.000 2.103 210 K HA -0.186 4.133 4.320 -0.001 0.000 0.207 210 K C 1.072 177.597 176.600 -0.124 0.000 1.048 210 K CA 1.991 58.187 56.287 -0.151 0.000 0.930 210 K CB 0.035 32.472 32.500 -0.105 0.000 0.716 210 K HN 0.710 nan 8.250 nan 0.000 0.444 211 D N 0.626 120.939 120.400 -0.145 0.000 2.347 211 D HA -0.120 4.519 4.640 -0.001 0.000 0.213 211 D C 1.715 177.962 176.300 -0.089 0.000 0.985 211 D CA 0.282 54.223 54.000 -0.097 0.000 0.879 211 D CB -0.191 40.557 40.800 -0.087 0.000 0.919 211 D HN 0.057 nan 8.370 nan 0.000 0.526 212 L N -0.635 120.517 121.223 -0.118 0.000 2.201 212 L HA 0.185 4.524 4.340 -0.001 0.000 0.212 212 L C 1.237 178.066 176.870 -0.067 0.000 1.105 212 L CA 1.489 56.274 54.840 -0.091 0.000 0.775 212 L CB -0.028 41.962 42.059 -0.113 0.000 0.913 212 L HN 0.157 nan 8.230 nan 0.000 0.440 213 L N -0.420 120.760 121.223 -0.073 0.000 3.519 213 L HA 0.192 4.531 4.340 -0.001 0.000 0.323 213 L C 0.459 177.336 176.870 0.010 0.000 1.289 213 L CA -0.065 54.757 54.840 -0.031 0.000 1.039 213 L CB 0.061 42.054 42.059 -0.109 0.000 1.438 213 L HN 0.290 nan 8.230 nan 0.000 0.619 214 N N -0.786 117.907 118.700 -0.011 0.000 2.313 214 N HA 0.092 4.831 4.740 -0.001 0.000 0.207 214 N C 0.326 175.837 175.510 0.000 0.000 1.141 214 N CA 0.299 53.349 53.050 0.000 0.000 0.830 214 N CB -0.134 38.344 38.487 -0.015 0.000 1.008 214 N HN 0.187 nan 8.380 nan 0.000 0.481 215 T N -1.198 113.359 114.554 0.005 0.000 2.823 215 T HA 0.630 4.979 4.350 -0.001 0.000 0.279 215 T C 0.183 174.885 174.700 0.004 0.000 0.998 215 T CA -0.685 61.416 62.100 0.001 0.000 0.994 215 T CB 0.683 69.550 68.868 -0.002 0.000 0.960 215 T HN 0.458 nan 8.240 nan 0.000 0.448 216 K N 1.764 122.159 120.400 -0.008 0.000 2.491 216 K HA 0.510 4.829 4.320 -0.001 0.000 0.279 216 K C 0.017 176.614 176.600 -0.004 0.000 1.026 216 K CA -0.084 56.193 56.287 -0.015 0.000 1.070 216 K CB -0.462 32.025 32.500 -0.022 0.000 0.887 216 K HN 0.736 nan 8.250 nan 0.000 0.481 217 V N 2.408 122.320 119.914 -0.004 0.000 2.328 217 V HA 0.487 4.606 4.120 -0.001 0.000 0.278 217 V C 0.825 176.916 176.094 -0.005 0.000 1.021 217 V CA -0.602 61.702 62.300 0.006 0.000 0.838 217 V CB 0.542 32.378 31.823 0.021 0.000 0.999 217 V HN 1.041 nan 8.190 nan 0.000 0.447 218 E N 3.603 123.802 120.200 -0.001 0.000 2.465 218 E HA 0.175 4.524 4.350 -0.001 0.000 0.260 218 E C 0.737 177.336 176.600 -0.002 0.000 0.980 218 E CA 0.421 56.819 56.400 -0.004 0.000 0.927 218 E CB 0.130 29.830 29.700 -0.000 0.000 0.934 218 E HN 0.823 nan 8.360 nan 0.000 0.459 219 Q N -0.814 118.982 119.800 -0.007 0.000 2.431 219 Q HA -0.143 4.196 4.340 -0.001 0.000 0.230 219 Q C -0.662 175.332 176.000 -0.009 0.000 0.701 219 Q CA 0.828 56.628 55.803 -0.005 0.000 1.290 219 Q CB -1.601 27.138 28.738 0.002 0.000 1.362 219 Q HN 0.618 nan 8.270 nan 0.000 0.762 220 V N 1.979 121.882 119.914 -0.018 0.000 2.435 220 V HA 0.388 4.507 4.120 -0.001 0.000 0.290 220 V C -2.001 174.066 176.094 -0.044 0.000 1.030 220 V CA -1.269 61.015 62.300 -0.027 0.000 0.881 220 V CB 1.552 33.358 31.823 -0.029 0.000 0.983 220 V HN 0.054 nan 8.190 nan 0.000 0.445 221 P HA 0.052 nan 4.420 nan 0.000 0.265 221 P C 1.110 178.359 177.300 -0.085 0.000 1.187 221 P CA 0.337 63.409 63.100 -0.046 0.000 0.766 221 P CB 0.413 32.095 31.700 -0.031 0.000 0.820 222 T N 1.861 116.353 114.554 -0.102 0.000 2.653 222 T HA -0.198 4.151 4.350 -0.001 0.000 0.268 222 T C 1.694 176.219 174.700 -0.292 0.000 1.035 222 T CA 1.404 63.378 62.100 -0.210 0.000 1.154 222 T CB -0.421 68.326 68.868 -0.202 0.000 0.862 222 T HN 0.381 nan 8.240 nan 0.000 0.441 223 M N 0.367 119.879 119.600 -0.147 0.000 2.374 223 M HA 0.143 4.622 4.480 -0.001 0.000 0.264 223 M C 1.634 177.955 176.300 0.035 0.000 1.067 223 M CA 1.077 56.359 55.300 -0.030 0.000 1.103 223 M CB -0.843 31.803 32.600 0.078 0.000 1.402 223 M HN 0.276 nan 8.290 nan 0.000 0.444 224 L N -0.911 120.268 121.223 -0.072 0.000 2.667 224 L HA 0.114 4.453 4.340 -0.001 0.000 0.232 224 L C 0.375 177.126 176.870 -0.198 0.000 1.138 224 L CA -0.113 54.654 54.840 -0.122 0.000 0.921 224 L CB 0.063 42.064 42.059 -0.097 0.000 1.180 224 L HN 0.190 nan 8.230 nan 0.000 0.487 225 Q N -0.945 118.748 119.800 -0.179 0.000 2.274 225 Q HA 0.130 4.469 4.340 -0.001 0.000 0.256 225 Q C 0.112 176.027 176.000 -0.142 0.000 0.927 225 Q CA -0.329 55.375 55.803 -0.165 0.000 0.939 225 Q CB 1.085 29.739 28.738 -0.141 0.000 1.201 225 Q HN 0.163 nan 8.270 nan 0.000 0.426 226 Y N 1.269 121.585 120.300 0.028 0.000 2.256 226 Y HA -0.301 4.248 4.550 -0.002 0.000 0.288 226 Y C 2.240 178.149 175.900 0.016 0.000 1.155 226 Y CA 1.294 59.430 58.100 0.060 0.000 1.203 226 Y CB -0.077 38.391 38.460 0.014 0.000 0.980 226 Y HN 0.824 nan 8.280 nan 0.000 0.530 227 A N -0.315 122.560 122.820 0.092 0.000 1.940 227 A HA -0.238 4.081 4.320 -0.001 0.000 0.219 227 A C 2.267 179.806 177.584 -0.076 0.000 1.176 227 A CA 2.306 54.350 52.037 0.012 0.000 0.631 227 A CB -1.243 17.747 19.000 -0.016 0.000 0.814 227 A HN 0.424 nan 8.150 nan 0.000 0.446 228 T N -0.630 113.792 114.554 -0.219 0.000 2.684 228 T HA -0.163 4.186 4.350 -0.001 0.000 0.267 228 T C 1.794 176.266 174.700 -0.380 0.000 1.036 228 T CA 1.695 63.524 62.100 -0.450 0.000 1.148 228 T CB -0.478 67.879 68.868 -0.853 0.000 0.863 228 T HN 0.669 nan 8.240 nan 0.000 0.436 229 H N 0.131 119.175 119.070 -0.043 0.000 2.436 229 H HA 0.195 4.750 4.556 -0.002 0.000 0.294 229 H C 2.394 177.755 175.328 0.055 0.000 1.048 229 H CA 0.713 56.782 56.048 0.035 0.000 1.353 229 H CB -0.265 29.522 29.762 0.042 0.000 1.414 229 H HN 0.340 nan 8.280 nan 0.000 0.536 230 I N 1.114 121.766 120.570 0.137 0.000 2.142 230 I HA -0.245 3.924 4.170 -0.001 0.000 0.240 230 I C 2.515 178.667 176.117 0.058 0.000 1.078 230 I CA 1.175 62.526 61.300 0.085 0.000 1.343 230 I CB -0.138 37.900 38.000 0.062 0.000 1.046 230 I HN 0.089 nan 8.210 nan 0.000 0.405 231 K N 0.548 120.966 120.400 0.030 0.000 2.103 231 K HA -0.155 4.164 4.320 -0.001 0.000 0.207 231 K C 1.943 178.576 176.600 0.055 0.000 1.048 231 K CA 1.923 58.226 56.287 0.026 0.000 0.930 231 K CB -0.229 32.270 32.500 -0.002 0.000 0.716 231 K HN 0.416 nan 8.250 nan 0.000 0.444 232 S N 0.254 116.002 115.700 0.080 0.000 2.597 232 S HA -0.006 4.463 4.470 -0.001 0.000 0.224 232 S C 0.089 174.777 174.600 0.147 0.000 0.955 232 S CA 0.121 58.395 58.200 0.124 0.000 0.933 232 S CB 0.132 63.445 63.200 0.189 0.000 0.788 232 S HN 0.259 nan 8.310 nan 0.000 0.488 233 D N 1.408 121.893 120.400 0.142 0.000 2.686 233 D HA -0.201 4.438 4.640 -0.001 0.000 0.235 233 D C 0.117 176.582 176.300 0.275 0.000 1.160 233 D CA 0.886 54.996 54.000 0.182 0.000 0.645 233 D CB -2.095 38.822 40.800 0.195 0.000 1.039 233 D HN 0.451 nan 8.370 nan 0.000 0.423 234 S N -1.977 113.888 115.700 0.275 0.000 3.561 234 S HA -0.252 4.217 4.470 -0.001 0.000 0.318 234 S C 0.915 175.715 174.600 0.333 0.000 1.181 234 S CA 0.899 59.304 58.200 0.341 0.000 0.916 234 S CB -1.372 62.033 63.200 0.341 0.000 0.966 234 S HN 0.610 nan 8.310 nan 0.000 0.550 235 L N -0.497 120.883 121.223 0.262 0.000 3.202 235 L HA 0.300 4.639 4.340 -0.001 0.000 0.278 235 L C 1.407 178.399 176.870 0.204 0.000 1.268 235 L CA -0.262 54.702 54.840 0.206 0.000 1.034 235 L CB -0.076 42.064 42.059 0.134 0.000 1.407 235 L HN 0.382 nan 8.230 nan 0.000 0.581 236 Y N 2.154 122.530 120.300 0.127 0.000 2.114 236 Y HA -0.169 4.380 4.550 -0.001 0.000 0.284 236 Y C 1.475 177.412 175.900 0.061 0.000 1.143 236 Y CA 1.528 59.663 58.100 0.060 0.000 1.135 236 Y CB 0.248 38.694 38.460 -0.023 0.000 0.980 236 Y HN 0.495 nan 8.280 nan 0.000 0.499 237 N N -1.433 117.271 118.700 0.007 0.000 3.100 237 N HA 0.148 4.888 4.740 -0.001 0.000 0.344 237 N C -1.014 174.411 175.510 -0.142 0.000 1.413 237 N CA -0.244 52.721 53.050 -0.141 0.000 0.752 237 N CB 0.361 38.806 38.487 -0.070 0.000 1.519 237 N HN -0.064 nan 8.380 nan 0.000 0.620 238 T N 2.432 116.842 114.554 -0.241 0.000 2.799 238 T HA 0.282 4.632 4.350 -0.001 0.000 0.296 238 T C -2.095 172.432 174.700 -0.290 0.000 0.947 238 T CA -0.469 61.334 62.100 -0.496 0.000 1.141 238 T CB 0.515 69.134 68.868 -0.414 0.000 0.891 238 T HN 0.456 nan 8.240 nan 0.000 0.533 239 P HA 0.282 nan 4.420 nan 0.000 0.276 239 P C -2.728 174.515 177.300 -0.095 0.000 1.261 239 P CA -2.067 60.992 63.100 -0.067 0.000 0.800 239 P CB -0.105 31.653 31.700 0.097 0.000 1.066 240 P HA 0.036 nan 4.420 nan 0.000 0.260 240 P C 1.050 178.357 177.300 0.011 0.000 1.651 240 P CA 0.063 63.153 63.100 -0.016 0.000 1.139 240 P CB -0.515 31.183 31.700 -0.002 0.000 1.756 241 T N -0.574 113.945 114.554 -0.058 0.000 2.777 241 T HA -0.194 4.156 4.350 -0.001 0.000 0.266 241 T C 1.442 176.223 174.700 0.134 0.000 1.040 241 T CA 0.750 62.825 62.100 -0.042 0.000 1.141 241 T CB -1.038 67.589 68.868 -0.401 0.000 0.868 241 T HN 0.106 nan 8.240 nan 0.000 0.444 242 F N 2.106 122.036 119.950 -0.034 0.000 2.186 242 F HA 0.081 4.607 4.527 -0.002 0.000 0.299 242 F C 2.560 178.402 175.800 0.069 0.000 1.090 242 F CA 0.798 58.805 58.000 0.011 0.000 1.307 242 F CB -0.458 38.516 39.000 -0.045 0.000 1.019 242 F HN 0.114 nan 8.300 nan 0.000 0.489 243 S N 0.630 116.349 115.700 0.032 0.000 2.368 243 S HA -0.151 4.319 4.470 -0.001 0.000 0.225 243 S C 2.144 176.629 174.600 -0.192 0.000 1.030 243 S CA 1.566 59.711 58.200 -0.093 0.000 0.999 243 S CB -0.422 62.752 63.200 -0.043 0.000 0.844 243 S HN 0.379 nan 8.310 nan 0.000 0.459 244 I N 0.189 120.680 120.570 -0.132 0.000 2.315 244 I HA -0.183 3.986 4.170 -0.001 0.000 0.248 244 I C 2.239 178.226 176.117 -0.218 0.000 1.117 244 I CA 1.243 62.390 61.300 -0.255 0.000 1.404 244 I CB -0.376 37.550 38.000 -0.123 0.000 1.071 244 I HN 0.325 nan 8.210 nan 0.000 0.419 245 Y N 1.443 121.601 120.300 -0.235 0.000 2.097 245 Y HA -0.310 4.239 4.550 -0.001 0.000 0.282 245 Y C 2.582 178.258 175.900 -0.372 0.000 1.152 245 Y CA 1.787 59.709 58.100 -0.298 0.000 1.136 245 Y CB -0.150 38.094 38.460 -0.360 0.000 0.975 245 Y HN -0.007 nan 8.280 nan 0.000 0.498 246 M N -0.360 118.874 119.600 -0.610 0.000 2.159 246 M HA -0.150 4.329 4.480 -0.001 0.000 0.263 246 M C 2.263 178.305 176.300 -0.431 0.000 1.063 246 M CA 1.276 56.202 55.300 -0.624 0.000 1.110 246 M CB -1.392 30.906 32.600 -0.503 0.000 1.374 246 M HN 0.531 nan 8.290 nan 0.000 0.411 247 L N 0.627 121.635 121.223 -0.358 0.000 2.012 247 L HA -0.194 4.145 4.340 -0.001 0.000 0.210 247 L C 2.660 179.375 176.870 -0.258 0.000 1.073 247 L CA 1.930 56.596 54.840 -0.290 0.000 0.748 247 L CB -0.744 41.106 42.059 -0.348 0.000 0.891 247 L HN 0.192 nan 8.230 nan 0.000 0.431 248 R N 0.040 120.360 120.500 -0.300 0.000 2.094 248 R HA -0.211 4.128 4.340 -0.001 0.000 0.239 248 R C 2.045 178.220 176.300 -0.209 0.000 1.137 248 R CA 2.091 58.057 56.100 -0.225 0.000 0.943 248 R CB -0.887 29.284 30.300 -0.215 0.000 0.850 248 R HN 0.503 nan 8.270 nan 0.000 0.433 249 N N 0.051 118.546 118.700 -0.342 0.000 2.166 249 N HA -0.124 4.615 4.740 -0.001 0.000 0.186 249 N C 1.803 177.246 175.510 -0.112 0.000 1.019 249 N CA 1.229 54.118 53.050 -0.267 0.000 0.856 249 N CB -0.344 37.895 38.487 -0.413 0.000 0.993 249 N HN 0.041 nan 8.380 nan 0.000 0.426 250 V N 1.113 120.952 119.914 -0.126 0.000 2.379 250 V HA -0.117 4.002 4.120 -0.001 0.000 0.245 250 V C 2.278 178.452 176.094 0.133 0.000 1.044 250 V CA 1.032 63.332 62.300 0.000 0.000 1.036 250 V CB -0.494 31.290 31.823 -0.066 0.000 0.664 250 V HN 0.237 nan 8.190 nan 0.000 0.453 251 L N -0.263 120.978 121.223 0.030 0.000 2.042 251 L HA -0.227 4.112 4.340 -0.001 0.000 0.210 251 L C 2.406 179.300 176.870 0.042 0.000 1.076 251 L CA 1.655 56.516 54.840 0.035 0.000 0.749 251 L CB -0.747 41.306 42.059 -0.011 0.000 0.893 251 L HN 0.344 nan 8.230 nan 0.000 0.432 252 D N -0.820 119.601 120.400 0.034 0.000 2.149 252 D HA -0.244 4.395 4.640 -0.001 0.000 0.198 252 D C 1.765 178.110 176.300 0.075 0.000 0.990 252 D CA 1.172 55.193 54.000 0.034 0.000 0.839 252 D CB -0.129 40.684 40.800 0.023 0.000 0.948 252 D HN 0.465 nan 8.370 nan 0.000 0.460 253 W N 1.488 122.754 121.300 -0.057 0.000 2.381 253 W HA -0.075 4.584 4.660 -0.002 0.000 0.301 253 W C 2.040 178.540 176.519 -0.031 0.000 1.205 253 W CA 0.962 58.282 57.345 -0.042 0.000 1.285 253 W CB -0.409 29.022 29.460 -0.048 0.000 1.133 253 W HN -0.132 nan 8.180 nan 0.000 0.521 254 I N 1.027 121.522 120.570 -0.125 0.000 2.226 254 I HA -0.316 3.853 4.170 -0.001 0.000 0.245 254 I C 2.564 178.502 176.117 -0.297 0.000 1.100 254 I CA 1.922 63.000 61.300 -0.370 0.000 1.374 254 I CB -0.770 37.172 38.000 -0.095 0.000 1.057 254 I HN -0.019 nan 8.210 nan 0.000 0.413 255 K N 1.050 121.358 120.400 -0.154 0.000 2.057 255 K HA -0.227 4.092 4.320 -0.001 0.000 0.207 255 K C 1.638 178.150 176.600 -0.148 0.000 1.049 255 K CA 1.913 58.128 56.287 -0.120 0.000 0.931 255 K CB -0.045 32.417 32.500 -0.063 0.000 0.714 255 K HN 0.189 nan 8.250 nan 0.000 0.440 256 D N 0.586 120.888 120.400 -0.163 0.000 2.178 256 D HA -0.128 4.511 4.640 -0.001 0.000 0.201 256 D C 1.434 177.610 176.300 -0.207 0.000 0.980 256 D CA 0.883 54.795 54.000 -0.146 0.000 0.842 256 D CB 0.054 40.795 40.800 -0.097 0.000 0.948 256 D HN 0.173 nan 8.370 nan 0.000 0.472 257 L N -0.940 120.069 121.223 -0.357 0.000 2.591 257 L HA 0.265 4.604 4.340 -0.001 0.000 0.228 257 L C 1.579 178.315 176.870 -0.224 0.000 1.133 257 L CA 0.516 55.156 54.840 -0.334 0.000 0.880 257 L CB 0.117 41.836 42.059 -0.566 0.000 1.033 257 L HN 0.164 nan 8.230 nan 0.000 0.450 258 G N -2.321 106.369 108.800 -0.182 0.000 2.159 258 G HA2 0.136 4.095 3.960 -0.001 0.000 0.170 258 G HA3 0.136 4.095 3.960 -0.001 0.000 0.170 258 G C 0.711 175.543 174.900 -0.113 0.000 1.007 258 G CA -0.280 44.748 45.100 -0.120 0.000 0.672 258 G HN 0.777 nan 8.290 nan 0.000 0.507 259 G N -0.680 108.034 108.800 -0.143 0.000 2.681 259 G HA2 0.280 4.239 3.960 -0.001 0.000 0.220 259 G HA3 0.280 4.239 3.960 -0.001 0.000 0.220 259 G C 1.256 176.103 174.900 -0.088 0.000 1.353 259 G CA 1.316 46.353 45.100 -0.105 0.000 0.872 259 G HN 1.853 nan 8.290 nan 0.000 0.557 260 A N -1.172 121.617 122.820 -0.053 0.000 1.972 260 A HA 0.100 4.419 4.320 -0.001 0.000 0.219 260 A C 2.128 179.701 177.584 -0.018 0.000 1.169 260 A CA 2.550 54.571 52.037 -0.027 0.000 0.635 260 A CB -0.478 18.516 19.000 -0.010 0.000 0.810 260 A HN 0.851 nan 8.150 nan 0.000 0.446 261 E N 0.048 120.234 120.200 -0.023 0.000 2.072 261 E HA 0.080 4.429 4.350 -0.001 0.000 0.190 261 E C 2.191 178.779 176.600 -0.020 0.000 0.982 261 E CA 1.220 57.612 56.400 -0.012 0.000 0.803 261 E CB -0.454 29.238 29.700 -0.013 0.000 0.755 261 E HN 0.553 nan 8.360 nan 0.000 0.453 262 A N 0.521 123.316 122.820 -0.043 0.000 1.968 262 A HA -0.093 4.226 4.320 -0.001 0.000 0.217 262 A C 2.140 179.694 177.584 -0.051 0.000 1.169 262 A CA 0.876 52.882 52.037 -0.051 0.000 0.638 262 A CB -0.362 18.589 19.000 -0.081 0.000 0.812 262 A HN 0.230 nan 8.150 nan 0.000 0.446 263 I N -0.158 120.375 120.570 -0.062 0.000 2.439 263 I HA -0.040 4.129 4.170 -0.001 0.000 0.251 263 I C 2.535 178.660 176.117 0.014 0.000 1.139 263 I CA 0.760 62.035 61.300 -0.042 0.000 1.438 263 I CB -0.568 37.398 38.000 -0.057 0.000 1.085 263 I HN 0.277 nan 8.210 nan 0.000 0.427 264 A N 0.227 123.058 122.820 0.018 0.000 1.908 264 A HA -0.301 4.018 4.320 -0.001 0.000 0.218 264 A C 2.456 180.063 177.584 0.038 0.000 1.181 264 A CA 2.113 54.173 52.037 0.039 0.000 0.627 264 A CB -0.707 18.315 19.000 0.037 0.000 0.818 264 A HN 0.477 nan 8.150 nan 0.000 0.445 265 K N -0.776 119.637 120.400 0.021 0.000 2.026 265 K HA -0.260 4.059 4.320 -0.001 0.000 0.208 265 K C 2.289 178.908 176.600 0.032 0.000 1.048 265 K CA 1.839 58.140 56.287 0.023 0.000 0.929 265 K CB -0.195 32.311 32.500 0.009 0.000 0.713 265 K HN 0.448 nan 8.250 nan 0.000 0.439 266 Q N 0.953 120.772 119.800 0.030 0.000 2.061 266 Q HA -0.161 4.179 4.340 -0.001 0.000 0.204 266 Q C 1.675 177.716 176.000 0.068 0.000 0.984 266 Q CA 2.085 57.916 55.803 0.047 0.000 0.846 266 Q CB -0.104 28.662 28.738 0.046 0.000 0.902 266 Q HN 0.366 nan 8.270 nan 0.000 0.421 267 N N 0.169 118.914 118.700 0.076 0.000 2.188 267 N HA -0.133 4.606 4.740 -0.001 0.000 0.184 267 N C 1.474 177.040 175.510 0.094 0.000 1.018 267 N CA 1.433 54.540 53.050 0.094 0.000 0.858 267 N CB -0.149 38.401 38.487 0.105 0.000 0.989 267 N HN 0.441 nan 8.380 nan 0.000 0.426 268 E N 0.868 121.116 120.200 0.081 0.000 2.077 268 E HA -0.155 4.194 4.350 -0.001 0.000 0.193 268 E C 1.699 178.348 176.600 0.081 0.000 0.989 268 E CA 0.950 57.399 56.400 0.082 0.000 0.800 268 E CB -0.041 29.695 29.700 0.060 0.000 0.746 268 E HN 0.477 nan 8.360 nan 0.000 0.452 269 E N 0.878 121.117 120.200 0.066 0.000 2.051 269 E HA -0.182 4.167 4.350 -0.001 0.000 0.192 269 E C 1.997 178.637 176.600 0.067 0.000 0.991 269 E CA 1.164 57.600 56.400 0.060 0.000 0.799 269 E CB 0.048 29.777 29.700 0.049 0.000 0.748 269 E HN 0.187 nan 8.360 nan 0.000 0.449 270 K N 0.702 121.146 120.400 0.074 0.000 2.057 270 K HA -0.088 4.231 4.320 -0.001 0.000 0.207 270 K C 2.316 178.955 176.600 0.065 0.000 1.049 270 K CA 1.172 57.504 56.287 0.074 0.000 0.931 270 K CB -0.241 32.312 32.500 0.087 0.000 0.714 270 K HN 0.036 nan 8.250 nan 0.000 0.440 271 A N 2.417 125.289 122.820 0.086 0.000 1.908 271 A HA -0.224 4.095 4.320 -0.001 0.000 0.218 271 A C 2.181 179.849 177.584 0.139 0.000 1.181 271 A CA 1.817 53.914 52.037 0.099 0.000 0.627 271 A CB -0.482 18.648 19.000 0.218 0.000 0.818 271 A HN 0.291 nan 8.150 nan 0.000 0.445 272 K N -0.439 120.049 120.400 0.147 0.000 2.103 272 K HA -0.112 4.207 4.320 -0.001 0.000 0.207 272 K C 1.763 178.409 176.600 0.077 0.000 1.048 272 K CA 1.536 57.905 56.287 0.137 0.000 0.930 272 K CB -0.331 32.221 32.500 0.088 0.000 0.716 272 K HN 0.542 nan 8.250 nan 0.000 0.444 273 I N 0.748 121.341 120.570 0.038 0.000 2.208 273 I HA -0.309 3.860 4.170 -0.001 0.000 0.245 273 I C 2.063 178.149 176.117 -0.050 0.000 1.097 273 I CA 1.287 62.590 61.300 0.004 0.000 1.363 273 I CB -0.156 37.850 38.000 0.011 0.000 1.051 273 I HN 0.184 nan 8.210 nan 0.000 0.413 274 I N -0.921 119.586 120.570 -0.104 0.000 2.333 274 I HA -0.255 3.914 4.170 -0.001 0.000 0.246 274 I C 2.319 178.283 176.117 -0.256 0.000 1.106 274 I CA 1.395 62.547 61.300 -0.248 0.000 1.411 274 I CB -0.486 37.304 38.000 -0.350 0.000 1.082 274 I HN 0.115 nan 8.210 nan 0.000 0.420 275 Y N 1.248 121.500 120.300 -0.080 0.000 2.224 275 Y HA -0.256 4.293 4.550 -0.001 0.000 0.289 275 Y C 2.348 178.208 175.900 -0.066 0.000 1.146 275 Y CA 1.041 59.098 58.100 -0.072 0.000 1.182 275 Y CB -0.276 38.167 38.460 -0.028 0.000 0.983 275 Y HN 0.177 nan 8.280 nan 0.000 0.524 276 D N -0.726 119.730 120.400 0.094 0.000 2.149 276 D HA -0.149 4.490 4.640 -0.001 0.000 0.198 276 D C 2.085 178.387 176.300 0.003 0.000 0.990 276 D CA 1.797 55.822 54.000 0.043 0.000 0.839 276 D CB -0.552 40.266 40.800 0.030 0.000 0.948 276 D HN 0.274 nan 8.370 nan 0.000 0.460 277 T N 0.909 115.433 114.554 -0.051 0.000 2.746 277 T HA -0.094 4.256 4.350 -0.001 0.000 0.267 277 T C 2.222 176.881 174.700 -0.068 0.000 1.039 277 T CA 0.613 62.661 62.100 -0.087 0.000 1.142 277 T CB -0.209 68.546 68.868 -0.189 0.000 0.866 277 T HN 0.175 nan 8.240 nan 0.000 0.444 278 I N 1.305 121.804 120.570 -0.119 0.000 2.179 278 I HA -0.179 3.990 4.170 -0.001 0.000 0.242 278 I C 2.152 178.306 176.117 0.061 0.000 1.088 278 I CA 1.284 62.559 61.300 -0.042 0.000 1.357 278 I CB -0.316 37.637 38.000 -0.078 0.000 1.051 278 I HN 0.131 nan 8.210 nan 0.000 0.409 279 D N 0.310 120.741 120.400 0.052 0.000 2.277 279 D HA -0.096 4.544 4.640 -0.001 0.000 0.208 279 D C 1.750 178.075 176.300 0.043 0.000 0.962 279 D CA 0.808 54.840 54.000 0.053 0.000 0.865 279 D CB -0.102 40.726 40.800 0.047 0.000 0.939 279 D HN 0.312 nan 8.370 nan 0.000 0.510 280 E N 0.077 120.300 120.200 0.038 0.000 2.465 280 E HA 0.015 4.364 4.350 -0.001 0.000 0.191 280 E C 1.320 177.945 176.600 0.042 0.000 1.053 280 E CA 0.050 56.468 56.400 0.031 0.000 0.869 280 E CB 0.260 29.970 29.700 0.017 0.000 0.977 280 E HN 0.181 nan 8.360 nan 0.000 0.483 281 S N 0.695 116.443 115.700 0.080 0.000 2.650 281 S HA -0.054 4.415 4.470 -0.001 0.000 0.219 281 S C 0.850 175.498 174.600 0.080 0.000 0.960 281 S CA -0.004 58.259 58.200 0.105 0.000 0.925 281 S CB -0.317 63.041 63.200 0.262 0.000 0.775 281 S HN 0.128 nan 8.310 nan 0.000 0.525 282 N N 1.152 119.885 118.700 0.056 0.000 2.716 282 N HA -0.189 4.550 4.740 -0.001 0.000 0.250 282 N C 0.834 176.377 175.510 0.055 0.000 1.033 282 N CA 1.224 54.301 53.050 0.044 0.000 0.727 282 N CB -1.641 36.863 38.487 0.029 0.000 0.950 282 N HN 1.158 nan 8.380 nan 0.000 0.541 283 G N -1.529 107.308 108.800 0.061 0.000 2.179 283 G HA2 -0.386 3.573 3.960 -0.001 0.000 0.260 283 G HA3 -0.386 3.573 3.960 -0.001 0.000 0.260 283 G C 0.684 175.590 174.900 0.010 0.000 0.977 283 G CA 0.460 45.583 45.100 0.039 0.000 0.641 283 G HN 0.524 nan 8.290 nan 0.000 0.533 284 F N 0.646 120.506 119.950 -0.150 0.000 2.186 284 F HA 0.304 4.830 4.527 -0.002 0.000 0.299 284 F C 1.103 176.603 175.800 -0.499 0.000 1.090 284 F CA 1.097 58.899 58.000 -0.331 0.000 1.307 284 F CB 0.088 38.829 39.000 -0.433 0.000 1.019 284 F HN 0.249 nan 8.300 nan 0.000 0.489 285 Y N -0.497 119.866 120.300 0.103 0.000 2.377 285 Y HA 0.543 5.092 4.550 -0.001 0.000 0.339 285 Y C -0.617 175.294 175.900 0.019 0.000 1.011 285 Y CA -1.344 56.758 58.100 0.004 0.000 1.093 285 Y CB 1.601 39.975 38.460 -0.143 0.000 1.201 285 Y HN -0.474 nan 8.280 nan 0.000 0.455 286 V N 2.769 122.810 119.914 0.212 0.000 2.443 286 V HA 0.531 4.651 4.120 -0.001 0.000 0.293 286 V C 0.309 176.540 176.094 0.229 0.000 1.021 286 V CA -0.978 61.418 62.300 0.160 0.000 0.848 286 V CB 1.468 33.349 31.823 0.098 0.000 0.998 286 V HN 0.983 nan 8.190 nan 0.000 0.424 287 G N 1.045 109.972 108.800 0.212 0.000 2.432 287 G HA2 0.253 4.212 3.960 -0.001 0.000 0.257 287 G HA3 0.253 4.212 3.960 -0.001 0.000 0.257 287 G C 0.536 175.578 174.900 0.238 0.000 1.238 287 G CA 0.052 45.316 45.100 0.273 0.000 0.838 287 G HN 0.955 nan 8.290 nan 0.000 0.547 288 H N 2.045 121.231 119.070 0.193 0.000 2.357 288 H HA 0.186 4.741 4.556 -0.001 0.000 0.301 288 H C 1.871 177.292 175.328 0.156 0.000 1.082 288 H CA 1.417 57.565 56.048 0.167 0.000 1.342 288 H CB 0.012 29.886 29.762 0.187 0.000 1.389 288 H HN 0.617 nan 8.280 nan 0.000 0.511 289 A N 0.887 123.807 122.820 0.167 0.000 2.371 289 A HA 0.144 4.463 4.320 -0.001 0.000 0.257 289 A C 0.023 177.598 177.584 -0.016 0.000 1.089 289 A CA -0.431 51.646 52.037 0.066 0.000 0.794 289 A CB 0.173 19.266 19.000 0.155 0.000 1.029 289 A HN 0.653 nan 8.150 nan 0.000 0.488 290 E N 0.784 120.952 120.200 -0.053 0.000 2.398 290 E HA 0.028 4.378 4.350 -0.001 0.000 0.263 290 E C 0.488 177.044 176.600 -0.072 0.000 1.046 290 E CA -0.138 56.226 56.400 -0.061 0.000 0.908 290 E CB 0.702 30.363 29.700 -0.064 0.000 0.963 290 E HN 0.639 nan 8.360 nan 0.000 0.431 291 K N 1.427 121.774 120.400 -0.088 0.000 2.057 291 K HA -0.137 4.183 4.320 -0.001 0.000 0.207 291 K C 1.902 178.421 176.600 -0.135 0.000 1.049 291 K CA 1.278 57.486 56.287 -0.133 0.000 0.931 291 K CB -0.210 32.223 32.500 -0.112 0.000 0.714 291 K HN 0.672 nan 8.250 nan 0.000 0.440 292 G N -0.270 108.468 108.800 -0.104 0.000 2.625 292 G HA2 -0.143 3.816 3.960 -0.001 0.000 0.214 292 G HA3 -0.143 3.816 3.960 -0.001 0.000 0.214 292 G C 1.056 175.898 174.900 -0.097 0.000 1.132 292 G CA 0.558 45.597 45.100 -0.103 0.000 0.782 292 G HN 0.153 nan 8.290 nan 0.000 0.538 293 S N -0.653 114.998 115.700 -0.081 0.000 2.701 293 S HA 0.254 4.724 4.470 -0.001 0.000 0.242 293 S C 0.789 175.386 174.600 -0.006 0.000 1.025 293 S CA -0.670 57.502 58.200 -0.045 0.000 1.016 293 S CB 0.611 63.795 63.200 -0.025 0.000 0.977 293 S HN 0.313 nan 8.310 nan 0.000 0.546 294 R N 2.464 122.922 120.500 -0.070 0.000 2.502 294 R HA 0.137 4.477 4.340 -0.001 0.000 0.292 294 R C 0.449 176.795 176.300 0.076 0.000 0.998 294 R CA 0.139 56.203 56.100 -0.060 0.000 1.056 294 R CB 0.354 30.350 30.300 -0.506 0.000 0.939 294 R HN 0.160 nan 8.270 nan 0.000 0.411 295 S N 2.637 118.471 115.700 0.223 0.000 2.576 295 S HA 0.086 4.555 4.470 -0.001 0.000 0.276 295 S C 1.212 175.982 174.600 0.284 0.000 1.339 295 S CA -0.592 57.749 58.200 0.234 0.000 1.039 295 S CB 0.572 63.914 63.200 0.237 0.000 0.902 295 S HN 0.575 nan 8.310 nan 0.000 0.516 296 L N 3.881 125.232 121.223 0.213 0.000 2.567 296 L HA 0.123 4.462 4.340 -0.001 0.000 0.225 296 L C 1.743 178.700 176.870 0.144 0.000 1.119 296 L CA 0.145 55.107 54.840 0.202 0.000 0.871 296 L CB -0.184 41.971 42.059 0.159 0.000 1.036 296 L HN 0.661 nan 8.230 nan 0.000 0.459 297 M N -0.980 118.697 119.600 0.128 0.000 2.653 297 M HA 0.169 4.648 4.480 -0.001 0.000 0.259 297 M C -0.248 175.984 176.300 -0.114 0.000 1.244 297 M CA 0.684 56.002 55.300 0.031 0.000 1.163 297 M CB -0.106 32.592 32.600 0.163 0.000 1.309 297 M HN 0.118 nan 8.290 nan 0.000 0.509 298 N N 0.132 118.842 118.700 0.017 0.000 2.519 298 N HA 0.355 5.095 4.740 -0.001 0.000 0.286 298 N C -1.236 174.328 175.510 0.090 0.000 1.079 298 N CA -0.200 52.859 53.050 0.014 0.000 0.878 298 N CB 2.705 41.236 38.487 0.072 0.000 1.375 298 N HN -0.223 nan 8.380 nan 0.000 0.514 299 V N 1.837 121.775 119.914 0.039 0.000 2.334 299 V HA 0.399 4.518 4.120 -0.001 0.000 0.267 299 V C 0.216 176.409 176.094 0.165 0.000 1.040 299 V CA -0.503 61.819 62.300 0.036 0.000 0.866 299 V CB 0.432 32.119 31.823 -0.225 0.000 1.019 299 V HN 0.763 nan 8.190 nan 0.000 0.468 300 T N 3.303 117.993 114.554 0.227 0.000 2.829 300 T HA 0.847 5.196 4.350 -0.001 0.000 0.282 300 T C -0.697 174.193 174.700 0.316 0.000 0.990 300 T CA -0.504 61.699 62.100 0.172 0.000 1.028 300 T CB 1.260 70.203 68.868 0.124 0.000 0.951 300 T HN 0.559 nan 8.240 nan 0.000 0.460 301 F N -0.510 119.457 119.950 0.028 0.000 2.713 301 F HA 0.706 5.232 4.527 -0.002 0.000 0.311 301 F C -1.325 174.484 175.800 0.016 0.000 1.141 301 F CA -1.314 56.709 58.000 0.039 0.000 0.939 301 F CB 1.384 40.380 39.000 -0.006 0.000 1.325 301 F HN 0.467 nan 8.300 nan 0.000 0.453 302 N N 0.965 119.780 118.700 0.191 0.000 2.265 302 N HA 0.613 5.352 4.740 -0.001 0.000 0.300 302 N C -1.366 174.214 175.510 0.117 0.000 1.148 302 N CA -0.453 52.635 53.050 0.063 0.000 0.772 302 N CB 2.714 41.221 38.487 0.033 0.000 1.434 302 N HN 0.447 nan 8.380 nan 0.000 0.481 303 L N 1.182 122.397 121.223 -0.015 0.000 2.567 303 L HA 0.389 4.728 4.340 -0.001 0.000 0.238 303 L C 2.154 178.899 176.870 -0.208 0.000 1.168 303 L CA -0.075 54.642 54.840 -0.206 0.000 0.817 303 L CB 0.305 42.198 42.059 -0.276 0.000 1.409 303 L HN 0.412 nan 8.230 nan 0.000 0.502 304 R N -0.358 119.949 120.500 -0.322 0.000 2.189 304 R HA -0.021 4.318 4.340 -0.001 0.000 0.218 304 R C -0.503 175.728 176.300 -0.115 0.000 1.074 304 R CA 0.790 56.772 56.100 -0.197 0.000 0.991 304 R CB -0.291 29.874 30.300 -0.225 0.000 0.883 304 R HN 0.832 nan 8.270 nan 0.000 0.457 305 N N -2.386 116.252 118.700 -0.103 0.000 2.934 305 N HA -0.018 4.721 4.740 -0.001 0.000 0.253 305 N C -0.089 175.401 175.510 -0.033 0.000 1.466 305 N CA -0.724 52.295 53.050 -0.052 0.000 0.858 305 N CB 0.613 39.077 38.487 -0.038 0.000 1.459 305 N HN -0.317 nan 8.380 nan 0.000 0.532 306 E N -0.022 120.168 120.200 -0.016 0.000 2.150 306 E HA -0.191 4.158 4.350 -0.001 0.000 0.193 306 E C 1.326 177.932 176.600 0.011 0.000 0.985 306 E CA 1.623 58.019 56.400 -0.007 0.000 0.814 306 E CB -0.015 29.682 29.700 -0.006 0.000 0.752 306 E HN 0.729 nan 8.360 nan 0.000 0.466 307 E N 0.098 120.309 120.200 0.017 0.000 2.051 307 E HA -0.173 4.176 4.350 -0.001 0.000 0.192 307 E C 1.987 178.635 176.600 0.080 0.000 0.991 307 E CA 1.531 57.956 56.400 0.042 0.000 0.799 307 E CB -0.393 29.330 29.700 0.038 0.000 0.748 307 E HN 0.396 nan 8.360 nan 0.000 0.449 308 L N 0.669 121.936 121.223 0.073 0.000 2.083 308 L HA -0.171 4.169 4.340 -0.001 0.000 0.209 308 L C 2.346 179.301 176.870 0.141 0.000 1.083 308 L CA 0.935 55.867 54.840 0.153 0.000 0.752 308 L CB -0.540 41.544 42.059 0.042 0.000 0.899 308 L HN 0.238 nan 8.230 nan 0.000 0.433 309 N N 0.048 118.779 118.700 0.053 0.000 2.036 309 N HA -0.235 4.504 4.740 -0.001 0.000 0.195 309 N C 1.881 177.433 175.510 0.071 0.000 1.037 309 N CA 1.483 54.560 53.050 0.045 0.000 0.855 309 N CB -0.210 38.274 38.487 -0.005 0.000 1.033 309 N HN 0.420 nan 8.380 nan 0.000 0.423 310 Q N 0.241 120.073 119.800 0.054 0.000 2.079 310 Q HA -0.093 4.246 4.340 -0.001 0.000 0.200 310 Q C 2.055 178.086 176.000 0.052 0.000 0.974 310 Q CA 1.049 56.876 55.803 0.039 0.000 0.840 310 Q CB -0.090 28.668 28.738 0.033 0.000 0.898 310 Q HN 0.552 nan 8.270 nan 0.000 0.430 311 Q N -0.189 119.681 119.800 0.118 0.000 2.119 311 Q HA -0.169 4.170 4.340 -0.001 0.000 0.201 311 Q C 1.846 177.865 176.000 0.032 0.000 0.972 311 Q CA 1.216 57.124 55.803 0.175 0.000 0.847 311 Q CB -0.288 28.675 28.738 0.375 0.000 0.903 311 Q HN 0.296 nan 8.270 nan 0.000 0.433 312 F N 1.712 121.459 119.950 -0.338 0.000 2.075 312 F HA -0.176 4.351 4.527 -0.001 0.000 0.297 312 F C 1.796 177.372 175.800 -0.374 0.000 1.113 312 F CA 1.339 58.846 58.000 -0.821 0.000 1.218 312 F CB -0.216 38.369 39.000 -0.691 0.000 0.984 312 F HN -0.065 nan 8.300 nan 0.000 0.472 313 L N -0.082 120.986 121.223 -0.259 0.000 2.131 313 L HA -0.182 4.157 4.340 -0.001 0.000 0.210 313 L C 2.747 179.484 176.870 -0.221 0.000 1.092 313 L CA 1.091 55.760 54.840 -0.285 0.000 0.759 313 L CB -1.113 40.890 42.059 -0.093 0.000 0.903 313 L HN 0.296 nan 8.230 nan 0.000 0.435 314 A N 0.251 122.993 122.820 -0.130 0.000 1.930 314 A HA -0.228 4.091 4.320 -0.001 0.000 0.217 314 A C 2.304 179.845 177.584 -0.071 0.000 1.175 314 A CA 1.842 53.841 52.037 -0.062 0.000 0.627 314 A CB -0.323 18.674 19.000 -0.005 0.000 0.815 314 A HN 0.275 nan 8.150 nan 0.000 0.443 315 K N 0.353 120.682 120.400 -0.119 0.000 2.097 315 K HA 0.048 4.368 4.320 -0.001 0.000 0.205 315 K C 1.949 178.470 176.600 -0.131 0.000 1.050 315 K CA 1.622 57.864 56.287 -0.075 0.000 0.938 315 K CB -0.517 31.976 32.500 -0.011 0.000 0.718 315 K HN 0.277 nan 8.250 nan 0.000 0.442 316 A N 1.550 124.152 122.820 -0.364 0.000 1.883 316 A HA -0.219 4.100 4.320 -0.001 0.000 0.217 316 A C 2.166 179.813 177.584 0.105 0.000 1.186 316 A CA 2.016 53.887 52.037 -0.276 0.000 0.624 316 A CB -0.725 17.910 19.000 -0.608 0.000 0.822 316 A HN 0.466 nan 8.150 nan 0.000 0.444 317 K N 0.288 120.694 120.400 0.009 0.000 2.057 317 K HA -0.229 4.090 4.320 -0.001 0.000 0.207 317 K C 2.038 178.691 176.600 0.089 0.000 1.049 317 K CA 1.816 58.148 56.287 0.075 0.000 0.931 317 K CB -0.287 32.227 32.500 0.024 0.000 0.714 317 K HN 0.684 nan 8.250 nan 0.000 0.440 318 E N 0.093 120.333 120.200 0.066 0.000 2.204 318 E HA -0.208 4.141 4.350 -0.001 0.000 0.195 318 E C 1.266 177.933 176.600 0.111 0.000 0.990 318 E CA 0.966 57.410 56.400 0.072 0.000 0.821 318 E CB 0.079 29.815 29.700 0.060 0.000 0.750 318 E HN 0.336 nan 8.360 nan 0.000 0.477 319 Q N -0.380 119.534 119.800 0.190 0.000 2.320 319 Q HA 0.104 4.443 4.340 -0.001 0.000 0.201 319 Q C 0.887 177.043 176.000 0.260 0.000 0.910 319 Q CA 0.766 56.731 55.803 0.271 0.000 0.946 319 Q CB 1.126 30.110 28.738 0.410 0.000 1.062 319 Q HN 0.574 nan 8.270 nan 0.000 0.503 320 G N 0.397 109.299 108.800 0.170 0.000 2.179 320 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.220 320 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.220 320 G C -0.186 174.721 174.900 0.011 0.000 0.990 320 G CA -0.509 44.587 45.100 -0.006 0.000 0.646 320 G HN 0.256 nan 8.290 nan 0.000 0.517 321 F N 0.873 120.976 119.950 0.254 0.000 2.427 321 F HA 0.567 5.093 4.527 -0.001 0.000 0.352 321 F C 0.757 176.660 175.800 0.171 0.000 1.100 321 F CA -0.483 57.694 58.000 0.294 0.000 1.191 321 F CB 1.652 40.755 39.000 0.173 0.000 1.128 321 F HN -0.027 nan 8.300 nan 0.000 0.533 322 V N 2.232 122.352 119.914 0.343 0.000 2.495 322 V HA 0.658 4.778 4.120 -0.001 0.000 0.298 322 V C 0.494 176.742 176.094 0.256 0.000 1.031 322 V CA -0.394 62.035 62.300 0.216 0.000 0.871 322 V CB 1.054 32.948 31.823 0.119 0.000 0.988 322 V HN 0.982 nan 8.190 nan 0.000 0.432 323 G N 3.502 112.407 108.800 0.174 0.000 2.141 323 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.242 323 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.242 323 G C 0.501 175.480 174.900 0.132 0.000 0.982 323 G CA 0.341 45.535 45.100 0.157 0.000 0.662 323 G HN 0.631 nan 8.290 nan 0.000 0.527 324 L N -0.218 121.061 121.223 0.093 0.000 2.395 324 L HA 0.127 4.467 4.340 -0.001 0.000 0.218 324 L C 1.344 178.181 176.870 -0.055 0.000 1.130 324 L CA 0.136 54.975 54.840 -0.002 0.000 0.826 324 L CB -0.293 41.726 42.059 -0.065 0.000 0.941 324 L HN 0.211 nan 8.230 nan 0.000 0.451 325 N N 0.771 119.450 118.700 -0.035 0.000 2.412 325 N HA 0.116 4.855 4.740 -0.001 0.000 0.258 325 N C 0.593 176.063 175.510 -0.067 0.000 1.236 325 N CA 0.391 53.405 53.050 -0.060 0.000 0.882 325 N CB 0.622 39.083 38.487 -0.044 0.000 1.066 325 N HN 0.105 nan 8.380 nan 0.000 0.465 326 G N 0.780 109.516 108.800 -0.106 0.000 2.664 326 G HA2 -0.099 3.860 3.960 -0.001 0.000 0.242 326 G HA3 -0.099 3.860 3.960 -0.001 0.000 0.242 326 G C -0.150 174.725 174.900 -0.041 0.000 1.225 326 G CA -0.311 44.735 45.100 -0.090 0.000 0.849 326 G HN 0.666 nan 8.290 nan 0.000 0.581 327 H N 0.846 119.856 119.070 -0.100 0.000 3.016 327 H HA -0.053 4.502 4.556 -0.001 0.000 0.345 327 H C 2.010 177.281 175.328 -0.095 0.000 1.066 327 H CA 0.340 56.338 56.048 -0.083 0.000 1.390 327 H CB 0.731 30.423 29.762 -0.117 0.000 1.344 327 H HN 0.657 nan 8.280 nan 0.000 0.605 328 R N 2.609 122.738 120.500 -0.618 0.000 2.127 328 R HA -0.151 4.188 4.340 -0.001 0.000 0.238 328 R C 1.642 177.869 176.300 -0.120 0.000 1.134 328 R CA 1.853 57.762 56.100 -0.318 0.000 0.975 328 R CB -0.833 29.262 30.300 -0.341 0.000 0.865 328 R HN 0.599 nan 8.270 nan 0.000 0.447 329 S N 0.328 116.063 115.700 0.059 0.000 2.474 329 S HA -0.055 4.414 4.470 -0.001 0.000 0.235 329 S C 1.884 176.502 174.600 0.031 0.000 0.997 329 S CA 0.860 59.126 58.200 0.110 0.000 0.949 329 S CB -0.070 63.246 63.200 0.193 0.000 0.766 329 S HN 0.399 nan 8.310 nan 0.000 0.517 330 V N -3.825 116.078 119.914 -0.017 0.000 3.426 330 V HA 0.661 4.780 4.120 -0.001 0.000 0.279 330 V C 1.127 177.173 176.094 -0.080 0.000 1.544 330 V CA -0.023 62.226 62.300 -0.084 0.000 1.017 330 V CB -0.670 31.004 31.823 -0.249 0.000 0.821 330 V HN 0.847 nan 8.190 nan 0.000 0.432 331 G N 0.466 109.220 108.800 -0.076 0.000 2.642 331 G HA2 0.290 4.249 3.960 -0.001 0.000 0.231 331 G HA3 0.290 4.249 3.960 -0.001 0.000 0.231 331 G C 0.918 175.754 174.900 -0.106 0.000 1.338 331 G CA 0.136 45.190 45.100 -0.077 0.000 0.883 331 G HN 2.354 nan 8.290 nan 0.000 0.570 332 G N -1.952 106.784 108.800 -0.105 0.000 2.575 332 G HA2 0.095 4.054 3.960 -0.001 0.000 0.267 332 G HA3 0.095 4.054 3.960 -0.001 0.000 0.267 332 G C 0.519 175.276 174.900 -0.239 0.000 1.264 332 G CA 1.063 46.067 45.100 -0.160 0.000 0.935 332 G HN 2.320 nan 8.290 nan 0.000 0.568 333 C N -0.702 118.334 119.300 -0.440 0.000 2.614 333 C HA 0.937 5.396 4.460 -0.001 0.000 0.320 333 C C 0.395 175.063 174.990 -0.537 0.000 1.200 333 C CA -0.504 58.150 59.018 -0.607 0.000 1.700 333 C CB 1.819 28.815 27.740 -1.239 0.000 2.275 333 C HN 1.011 nan 8.230 nan 0.000 0.492 334 R N 1.069 121.377 120.500 -0.321 0.000 2.531 334 R HA 0.577 4.916 4.340 -0.001 0.000 0.293 334 R C -1.139 175.127 176.300 -0.058 0.000 1.124 334 R CA -0.074 55.945 56.100 -0.136 0.000 0.945 334 R CB 0.929 31.199 30.300 -0.049 0.000 1.195 334 R HN 0.951 nan 8.270 nan 0.000 0.433 335 A N 3.250 126.064 122.820 -0.010 0.000 2.391 335 A HA 0.394 4.713 4.320 -0.001 0.000 0.316 335 A C -0.484 177.148 177.584 0.079 0.000 1.381 335 A CA -0.352 51.661 52.037 -0.039 0.000 0.998 335 A CB 0.814 19.710 19.000 -0.174 0.000 1.147 335 A HN 0.645 nan 8.150 nan 0.000 0.545 336 S N 1.968 117.761 115.700 0.155 0.000 2.489 336 S HA 0.437 4.906 4.470 -0.001 0.000 0.277 336 S C 0.495 175.068 174.600 -0.044 0.000 1.230 336 S CA -0.297 57.838 58.200 -0.107 0.000 1.053 336 S CB 0.198 63.286 63.200 -0.186 0.000 0.955 336 S HN 0.750 nan 8.310 nan 0.000 0.488 337 I N -0.059 120.387 120.570 -0.206 0.000 3.061 337 I HA 0.399 4.569 4.170 -0.001 0.000 0.341 337 I C -0.607 175.483 176.117 -0.045 0.000 1.457 337 I CA -0.867 60.415 61.300 -0.031 0.000 0.921 337 I CB -0.311 37.740 38.000 0.085 0.000 1.845 337 I HN 0.421 nan 8.210 nan 0.000 0.535 338 Y N 0.895 121.256 120.300 0.101 0.000 2.452 338 Y HA -0.024 4.525 4.550 -0.001 0.000 0.355 338 Y C 1.835 177.793 175.900 0.095 0.000 1.266 338 Y CA 0.063 58.215 58.100 0.087 0.000 1.514 338 Y CB 0.054 38.549 38.460 0.059 0.000 1.363 338 Y HN 0.256 nan 8.280 nan 0.000 0.677 339 N N 0.759 119.644 118.700 0.308 0.000 2.089 339 N HA -0.274 4.465 4.740 -0.001 0.000 0.198 339 N C 1.567 177.274 175.510 0.329 0.000 1.017 339 N CA 1.939 55.170 53.050 0.302 0.000 0.880 339 N CB -0.688 38.014 38.487 0.359 0.000 1.042 339 N HN 0.723 nan 8.380 nan 0.000 0.446 340 A N 0.327 123.256 122.820 0.182 0.000 2.208 340 A HA 0.160 4.479 4.320 -0.001 0.000 0.209 340 A C 0.579 178.153 177.584 -0.017 0.000 1.161 340 A CA -0.118 51.899 52.037 -0.032 0.000 0.782 340 A CB 0.087 18.905 19.000 -0.303 0.000 0.816 340 A HN 0.044 nan 8.150 nan 0.000 0.477 341 V N 3.420 123.354 119.914 0.033 0.000 2.485 341 V HA 0.134 4.253 4.120 -0.001 0.000 0.287 341 V C -1.951 174.138 176.094 -0.009 0.000 1.022 341 V CA -1.198 61.071 62.300 -0.050 0.000 1.067 341 V CB 0.578 32.342 31.823 -0.099 0.000 0.967 341 V HN 0.349 nan 8.190 nan 0.000 0.479 342 P HA 0.212 nan 4.420 nan 0.000 0.277 342 P C 0.975 178.303 177.300 0.047 0.000 1.240 342 P CA -0.332 62.788 63.100 0.033 0.000 0.798 342 P CB 1.436 33.151 31.700 0.025 0.000 0.979 343 I N 1.485 122.098 120.570 0.071 0.000 2.454 343 I HA -0.239 3.930 4.170 -0.001 0.000 0.254 343 I C 1.423 177.586 176.117 0.077 0.000 1.156 343 I CA 1.747 63.092 61.300 0.075 0.000 1.433 343 I CB -0.197 37.845 38.000 0.070 0.000 1.082 343 I HN 0.296 nan 8.210 nan 0.000 0.432 344 D N 1.049 121.496 120.400 0.078 0.000 2.312 344 D HA -0.132 4.507 4.640 -0.001 0.000 0.211 344 D C 1.952 178.314 176.300 0.103 0.000 0.964 344 D CA 1.108 55.161 54.000 0.088 0.000 0.877 344 D CB -0.423 40.435 40.800 0.097 0.000 0.924 344 D HN 0.380 nan 8.370 nan 0.000 0.515 345 A N 0.268 123.158 122.820 0.117 0.000 1.930 345 A HA -0.101 4.218 4.320 -0.001 0.000 0.217 345 A C 2.402 180.136 177.584 0.250 0.000 1.175 345 A CA 1.186 53.305 52.037 0.136 0.000 0.627 345 A CB -0.954 18.033 19.000 -0.023 0.000 0.815 345 A HN 0.436 nan 8.150 nan 0.000 0.443 346 C N -0.691 118.746 119.300 0.228 0.000 2.446 346 C HA -0.024 4.435 4.460 -0.001 0.000 0.277 346 C C 2.543 177.601 174.990 0.112 0.000 1.275 346 C CA 0.819 59.986 59.018 0.247 0.000 1.727 346 C CB -1.305 26.532 27.740 0.161 0.000 2.010 346 C HN 0.630 nan 8.230 nan 0.000 0.486 347 I N 1.646 122.259 120.570 0.072 0.000 2.226 347 I HA -0.230 3.940 4.170 -0.001 0.000 0.245 347 I C 2.779 178.903 176.117 0.011 0.000 1.100 347 I CA 1.655 62.976 61.300 0.034 0.000 1.374 347 I CB -0.590 37.433 38.000 0.038 0.000 1.057 347 I HN 0.280 nan 8.210 nan 0.000 0.413 348 A N 0.716 123.521 122.820 -0.026 0.000 1.908 348 A HA -0.235 4.084 4.320 -0.001 0.000 0.218 348 A C 2.264 179.872 177.584 0.040 0.000 1.181 348 A CA 1.735 53.703 52.037 -0.115 0.000 0.627 348 A CB -0.817 17.754 19.000 -0.715 0.000 0.818 348 A HN 0.406 nan 8.150 nan 0.000 0.445 349 L N 0.025 121.303 121.223 0.091 0.000 2.056 349 L HA -0.109 4.230 4.340 -0.001 0.000 0.207 349 L C 2.446 179.215 176.870 -0.168 0.000 1.078 349 L CA 2.465 57.232 54.840 -0.121 0.000 0.749 349 L CB -0.653 41.310 42.059 -0.160 0.000 0.901 349 L HN 0.502 nan 8.230 nan 0.000 0.433 350 R N -0.493 119.947 120.500 -0.100 0.000 2.091 350 R HA -0.184 4.155 4.340 -0.001 0.000 0.238 350 R C 2.154 178.419 176.300 -0.059 0.000 1.136 350 R CA 1.816 57.852 56.100 -0.107 0.000 0.959 350 R CB -0.359 29.901 30.300 -0.067 0.000 0.856 350 R HN 0.503 nan 8.270 nan 0.000 0.437 351 E N 0.482 120.669 120.200 -0.021 0.000 2.085 351 E HA -0.228 4.121 4.350 -0.001 0.000 0.194 351 E C 2.047 178.666 176.600 0.031 0.000 0.994 351 E CA 1.402 57.810 56.400 0.014 0.000 0.801 351 E CB -0.171 29.550 29.700 0.035 0.000 0.743 351 E HN 0.278 nan 8.360 nan 0.000 0.453 352 L N 0.581 121.803 121.223 -0.002 0.000 2.017 352 L HA -0.187 4.152 4.340 -0.001 0.000 0.208 352 L C 2.309 179.265 176.870 0.143 0.000 1.073 352 L CA 1.670 56.512 54.840 0.003 0.000 0.745 352 L CB -0.270 41.611 42.059 -0.296 0.000 0.894 352 L HN 0.109 nan 8.230 nan 0.000 0.432 353 M N -1.213 118.430 119.600 0.072 0.000 2.175 353 M HA -0.192 4.287 4.480 -0.001 0.000 0.264 353 M C 2.181 178.620 176.300 0.232 0.000 1.063 353 M CA 1.785 57.169 55.300 0.140 0.000 1.119 353 M CB -0.290 32.106 32.600 -0.340 0.000 1.377 353 M HN 0.275 nan 8.290 nan 0.000 0.415 354 I N -0.202 120.425 120.570 0.096 0.000 2.286 354 I HA -0.253 3.916 4.170 -0.001 0.000 0.245 354 I C 2.442 178.584 176.117 0.042 0.000 1.104 354 I CA 0.849 62.183 61.300 0.056 0.000 1.397 354 I CB -0.411 37.598 38.000 0.015 0.000 1.072 354 I HN 0.336 nan 8.210 nan 0.000 0.417 355 Q N 0.141 119.991 119.800 0.083 0.000 2.123 355 Q HA -0.165 4.174 4.340 -0.001 0.000 0.199 355 Q C 2.119 178.168 176.000 0.081 0.000 0.966 355 Q CA 1.457 57.298 55.803 0.063 0.000 0.845 355 Q CB -0.832 27.955 28.738 0.081 0.000 0.907 355 Q HN 0.434 nan 8.270 nan 0.000 0.439 356 F N 2.504 122.498 119.950 0.073 0.000 2.095 356 F HA -0.221 4.305 4.527 -0.001 0.000 0.298 356 F C 2.410 178.165 175.800 -0.074 0.000 1.104 356 F CA 1.818 59.892 58.000 0.123 0.000 1.232 356 F CB -0.020 39.212 39.000 0.386 0.000 0.987 356 F HN 0.014 nan 8.300 nan 0.000 0.475 357 K N 0.343 120.624 120.400 -0.197 0.000 2.026 357 K HA -0.219 4.100 4.320 -0.001 0.000 0.208 357 K C 1.997 178.215 176.600 -0.638 0.000 1.048 357 K CA 2.002 57.682 56.287 -1.012 0.000 0.929 357 K CB -0.350 31.602 32.500 -0.913 0.000 0.713 357 K HN 0.356 nan 8.250 nan 0.000 0.439 358 E N 0.000 120.007 120.200 -0.322 0.000 2.153 358 E HA -0.119 4.230 4.350 -0.001 0.000 0.194 358 E C 1.177 177.657 176.600 -0.201 0.000 0.988 358 E CA 0.815 57.083 56.400 -0.220 0.000 0.811 358 E CB 0.086 29.713 29.700 -0.121 0.000 0.746 358 E HN 0.352 nan 8.360 nan 0.000 0.466 359 N N -0.094 118.471 118.700 -0.224 0.000 2.280 359 N HA 0.102 4.841 4.740 -0.001 0.000 0.192 359 N C -0.073 175.280 175.510 -0.262 0.000 1.109 359 N CA 0.136 53.071 53.050 -0.193 0.000 0.855 359 N CB 0.600 39.001 38.487 -0.144 0.000 0.974 359 N HN 0.028 nan 8.380 nan 0.000 0.482 360 A N 0.000 122.612 122.820 -0.346 0.000 2.254 360 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 360 A CA 0.000 51.874 52.037 -0.272 0.000 0.836 360 A CB 0.000 18.897 19.000 -0.172 0.000 0.831 360 A HN 0.000 nan 8.150 nan 0.000 0.486