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 1k7f_1_B DATA FIRST_RESID 2 DATA SEQUENCE TTLLNPYFGE FGGMYVPQIL MPALNQLEEA FVSAQKDPEF QAQFADLLKN DATA SEQUENCE YAGRPTALTK CQNITAGTRT TLYLKREDLL HGGAHKTNQV LGQALLAKRM DATA SEQUENCE GKSEIIAETG AGQHGVASAL ASALLGLKCR IYMGAKDVER QSPNVFRMRL DATA SEQUENCE MGAEVIPVHS GSATLKDACN EALRDWSGSY ETAHYMLGTA AGPHPYPTIV DATA SEQUENCE REFQRMIGEE TKAQILDKEG RLPDAVIACV GGGSNAIGMF ADFINDTSVG DATA SEQUENCE LIGVEPGGHX XXXXXXXXXX XXXRVGIYFG MKAPMMQTAD GQIEESYSIS DATA SEQUENCE AGLDFPSVGP QHAYLNSIGR ADYVSITDDE ALEAFKTLCR HEGIIPALES DATA SEQUENCE SHALAHALKM MREQPEKEQL LVVNLSGRGD KDIFTVHDIL KARG 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.686 174.700 -0.024 0.000 1.109 2 T CA 0.000 62.083 62.100 -0.028 0.000 1.349 2 T CB 0.000 68.853 68.868 -0.026 0.000 0.612 3 T N -1.112 113.427 114.554 -0.025 0.000 2.864 3 T HA 0.733 5.083 4.350 -0.000 0.000 0.289 3 T C 0.629 175.325 174.700 -0.006 0.000 1.082 3 T CA -0.949 61.149 62.100 -0.003 0.000 1.009 3 T CB 1.015 69.893 68.868 0.016 0.000 1.234 3 T HN 0.424 nan 8.240 nan 0.000 0.526 4 L N -0.410 120.825 121.223 0.019 0.000 2.375 4 L HA 0.401 4.741 4.340 -0.000 0.000 0.215 4 L C 0.118 176.988 176.870 -0.000 0.000 1.108 4 L CA 0.417 55.260 54.840 0.005 0.000 0.830 4 L CB -0.128 41.938 42.059 0.012 0.000 0.959 4 L HN 0.389 nan 8.230 nan 0.000 0.457 5 L N -1.089 120.144 121.223 0.018 0.000 2.333 5 L HA 0.363 4.703 4.340 -0.000 0.000 0.263 5 L C -0.395 176.356 176.870 -0.198 0.000 1.014 5 L CA -0.921 53.902 54.840 -0.029 0.000 0.820 5 L CB 1.629 43.746 42.059 0.098 0.000 1.352 5 L HN -0.132 nan 8.230 nan 0.000 0.421 6 N N 1.641 120.187 118.700 -0.255 0.000 2.452 6 N HA 0.166 4.906 4.740 -0.000 0.000 0.266 6 N C -2.097 173.035 175.510 -0.629 0.000 1.175 6 N CA -1.474 51.376 53.050 -0.332 0.000 0.945 6 N CB 1.341 39.677 38.487 -0.252 0.000 1.063 6 N HN 0.261 nan 8.380 nan 0.000 0.472 7 P HA 0.084 nan 4.420 nan 0.000 0.245 7 P C -0.871 176.046 177.300 -0.638 0.000 1.212 7 P CA 0.762 63.258 63.100 -1.006 0.000 0.774 7 P CB 0.031 31.327 31.700 -0.675 0.000 0.999 8 Y N -1.528 118.542 120.300 -0.383 0.000 2.468 8 Y HA 0.477 5.026 4.550 -0.001 0.000 0.342 8 Y C -0.039 175.611 175.900 -0.417 0.000 1.021 8 Y CA -0.982 56.991 58.100 -0.212 0.000 1.079 8 Y CB 1.168 39.554 38.460 -0.124 0.000 1.226 8 Y HN -0.288 nan 8.280 nan 0.000 0.460 9 F N 2.281 122.269 119.950 0.064 0.000 2.293 9 F HA 0.487 5.014 4.527 -0.000 0.000 0.370 9 F C 0.970 176.666 175.800 -0.173 0.000 1.090 9 F CA -0.111 57.773 58.000 -0.194 0.000 1.133 9 F CB 0.625 39.593 39.000 -0.054 0.000 1.360 9 F HN 0.803 nan 8.300 nan 0.000 0.489 10 G N 3.253 111.905 108.800 -0.246 0.000 2.596 10 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.304 10 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.304 10 G C 1.120 176.021 174.900 0.002 0.000 1.189 10 G CA 0.651 45.770 45.100 0.032 0.000 0.986 10 G HN 0.700 nan 8.290 nan 0.000 0.548 11 E N 0.183 120.306 120.200 -0.129 0.000 2.479 11 E HA 0.419 4.768 4.350 -0.000 0.000 0.193 11 E C 0.265 176.796 176.600 -0.115 0.000 1.049 11 E CA -0.207 56.010 56.400 -0.305 0.000 0.870 11 E CB 0.053 29.428 29.700 -0.541 0.000 0.944 11 E HN 0.367 nan 8.360 nan 0.000 0.492 12 F N 0.569 120.751 119.950 0.387 0.000 2.440 12 F HA 0.626 5.153 4.527 -0.000 0.000 0.328 12 F C 1.323 177.368 175.800 0.408 0.000 1.070 12 F CA 0.343 58.567 58.000 0.373 0.000 1.011 12 F CB 1.802 40.972 39.000 0.283 0.000 1.226 12 F HN 0.114 nan 8.300 nan 0.000 0.491 13 G N 0.362 109.433 108.800 0.451 0.000 2.715 13 G HA2 0.412 4.371 3.960 -0.000 0.000 0.221 13 G HA3 0.412 4.371 3.960 -0.000 0.000 0.221 13 G C 0.075 174.858 174.900 -0.196 0.000 1.204 13 G CA -0.132 45.067 45.100 0.164 0.000 1.063 13 G HN 1.975 nan 8.290 nan 0.000 0.586 14 G N -1.134 107.137 108.800 -0.881 0.000 2.760 14 G HA2 0.291 4.251 3.960 -0.000 0.000 0.246 14 G HA3 0.291 4.251 3.960 -0.000 0.000 0.246 14 G C -0.046 174.654 174.900 -0.334 0.000 1.359 14 G CA 0.545 45.107 45.100 -0.896 0.000 0.861 14 G HN 1.671 nan 8.290 nan 0.000 0.541 15 M N 0.085 119.409 119.600 -0.459 0.000 2.389 15 M HA 0.313 4.792 4.480 -0.000 0.000 0.206 15 M C -1.040 175.070 176.300 -0.316 0.000 0.976 15 M CA -0.168 54.987 55.300 -0.242 0.000 0.648 15 M CB 1.252 33.757 32.600 -0.159 0.000 1.474 15 M HN 0.414 nan 8.290 nan 0.000 0.398 16 Y N 1.857 122.165 120.300 0.013 0.000 2.623 16 Y HA 0.336 4.886 4.550 -0.000 0.000 0.341 16 Y C 0.497 176.420 175.900 0.039 0.000 1.292 16 Y CA -0.622 57.499 58.100 0.035 0.000 1.840 16 Y CB -0.319 38.171 38.460 0.051 0.000 1.865 16 Y HN 0.349 nan 8.280 nan 0.000 0.440 17 V N -1.172 118.791 119.914 0.082 0.000 3.074 17 V HA 0.764 4.883 4.120 -0.000 0.000 0.314 17 V C -2.549 173.570 176.094 0.043 0.000 1.117 17 V CA -3.222 59.125 62.300 0.078 0.000 1.014 17 V CB 1.531 33.395 31.823 0.068 0.000 1.057 17 V HN 0.087 nan 8.190 nan 0.000 0.438 18 P HA 0.205 nan 4.420 nan 0.000 0.268 18 P C 0.406 177.695 177.300 -0.018 0.000 1.208 18 P CA 0.019 63.128 63.100 0.015 0.000 0.777 18 P CB 0.605 32.313 31.700 0.013 0.000 0.875 19 Q N 1.843 121.631 119.800 -0.020 0.000 2.133 19 Q HA -0.206 4.133 4.340 -0.000 0.000 0.208 19 Q C 1.713 177.673 176.000 -0.067 0.000 0.991 19 Q CA 1.647 57.426 55.803 -0.041 0.000 0.867 19 Q CB -0.996 27.727 28.738 -0.025 0.000 0.911 19 Q HN 0.537 nan 8.270 nan 0.000 0.417 20 I N -0.661 119.875 120.570 -0.057 0.000 2.399 20 I HA -0.243 3.927 4.170 -0.000 0.000 0.254 20 I C 1.299 177.305 176.117 -0.184 0.000 1.146 20 I CA 1.123 62.377 61.300 -0.077 0.000 1.412 20 I CB 0.118 38.100 38.000 -0.031 0.000 1.076 20 I HN 0.260 nan 8.210 nan 0.000 0.432 21 L N -0.406 120.695 121.223 -0.203 0.000 2.592 21 L HA 0.013 4.353 4.340 -0.000 0.000 0.227 21 L C 2.084 178.758 176.870 -0.326 0.000 1.127 21 L CA -0.244 54.390 54.840 -0.343 0.000 0.884 21 L CB -0.236 41.721 42.059 -0.169 0.000 1.065 21 L HN 0.230 nan 8.230 nan 0.000 0.457 22 M N 0.100 119.573 119.600 -0.212 0.000 2.080 22 M HA -0.126 4.354 4.480 -0.000 0.000 0.260 22 M C -0.197 175.976 176.300 -0.212 0.000 1.068 22 M CA 2.031 57.230 55.300 -0.168 0.000 1.109 22 M CB -2.170 30.365 32.600 -0.108 0.000 1.342 22 M HN 0.032 nan 8.290 nan 0.000 0.405 23 P HA -0.057 nan 4.420 nan 0.000 0.217 23 P C 1.321 178.405 177.300 -0.360 0.000 1.150 23 P CA 1.873 64.823 63.100 -0.250 0.000 0.832 23 P CB -0.191 31.373 31.700 -0.226 0.000 0.787 24 A N -0.692 121.723 122.820 -0.676 0.000 1.930 24 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 24 A C 2.146 179.609 177.584 -0.201 0.000 1.175 24 A CA 1.271 52.930 52.037 -0.630 0.000 0.627 24 A CB -1.544 16.613 19.000 -1.405 0.000 0.815 24 A HN 0.121 nan 8.150 nan 0.000 0.443 25 L N -0.908 120.222 121.223 -0.154 0.000 2.156 25 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 25 L C 2.209 179.037 176.870 -0.069 0.000 1.095 25 L CA 1.472 56.296 54.840 -0.026 0.000 0.770 25 L CB -0.593 41.463 42.059 -0.005 0.000 0.914 25 L HN 0.471 nan 8.230 nan 0.000 0.439 26 N N -0.598 118.053 118.700 -0.083 0.000 2.207 26 N HA -0.204 4.536 4.740 -0.000 0.000 0.182 26 N C 1.884 177.367 175.510 -0.045 0.000 1.020 26 N CA 0.554 53.570 53.050 -0.057 0.000 0.858 26 N CB 0.015 38.470 38.487 -0.054 0.000 0.991 26 N HN 0.316 nan 8.380 nan 0.000 0.427 27 Q N 0.836 120.611 119.800 -0.041 0.000 2.096 27 Q HA -0.185 4.155 4.340 -0.000 0.000 0.204 27 Q C 2.048 178.052 176.000 0.007 0.000 0.982 27 Q CA 1.198 57.000 55.803 -0.001 0.000 0.850 27 Q CB -0.062 28.697 28.738 0.035 0.000 0.901 27 Q HN 0.314 nan 8.270 nan 0.000 0.422 28 L N 1.215 122.444 121.223 0.010 0.000 2.056 28 L HA -0.143 4.197 4.340 -0.000 0.000 0.207 28 L C 2.265 179.084 176.870 -0.086 0.000 1.078 28 L CA 2.135 56.961 54.840 -0.024 0.000 0.749 28 L CB -0.591 41.433 42.059 -0.058 0.000 0.901 28 L HN 0.331 nan 8.230 nan 0.000 0.433 29 E N -0.516 119.611 120.200 -0.121 0.000 2.077 29 E HA -0.267 4.083 4.350 -0.000 0.000 0.193 29 E C 1.966 178.556 176.600 -0.016 0.000 0.989 29 E CA 1.596 57.927 56.400 -0.114 0.000 0.800 29 E CB -0.035 29.594 29.700 -0.119 0.000 0.746 29 E HN 0.665 nan 8.360 nan 0.000 0.452 30 E N 0.080 120.264 120.200 -0.026 0.000 2.047 30 E HA -0.149 4.201 4.350 -0.000 0.000 0.191 30 E C 1.995 178.571 176.600 -0.041 0.000 0.987 30 E CA 1.033 57.417 56.400 -0.027 0.000 0.799 30 E CB -0.144 29.542 29.700 -0.023 0.000 0.752 30 E HN 0.337 nan 8.360 nan 0.000 0.449 31 A N 0.537 123.337 122.820 -0.032 0.000 2.019 31 A HA -0.181 4.138 4.320 -0.000 0.000 0.219 31 A C 1.924 179.443 177.584 -0.108 0.000 1.164 31 A CA 1.039 53.041 52.037 -0.059 0.000 0.644 31 A CB -0.578 18.401 19.000 -0.034 0.000 0.805 31 A HN 0.382 nan 8.150 nan 0.000 0.449 32 F N 0.102 119.920 119.950 -0.219 0.000 2.234 32 F HA -0.019 4.508 4.527 -0.001 0.000 0.296 32 F C 2.070 177.728 175.800 -0.237 0.000 1.089 32 F CA 1.392 59.228 58.000 -0.273 0.000 1.343 32 F CB -0.352 38.462 39.000 -0.309 0.000 1.040 32 F HN -0.006 nan 8.300 nan 0.000 0.498 33 V N -0.251 119.524 119.914 -0.232 0.000 2.287 33 V HA -0.307 3.813 4.120 -0.000 0.000 0.248 33 V C 2.714 178.619 176.094 -0.316 0.000 1.053 33 V CA 2.119 64.240 62.300 -0.298 0.000 1.027 33 V CB -1.146 30.618 31.823 -0.098 0.000 0.646 33 V HN 0.524 nan 8.190 nan 0.000 0.447 34 S N -0.352 115.209 115.700 -0.230 0.000 2.368 34 S HA -0.311 4.159 4.470 -0.000 0.000 0.226 34 S C 2.126 176.555 174.600 -0.284 0.000 1.044 34 S CA 2.097 60.173 58.200 -0.208 0.000 1.062 34 S CB -0.461 62.654 63.200 -0.141 0.000 0.931 34 S HN 0.667 nan 8.310 nan 0.000 0.440 35 A N 0.837 123.384 122.820 -0.456 0.000 1.933 35 A HA -0.092 4.228 4.320 -0.000 0.000 0.218 35 A C 2.162 179.439 177.584 -0.512 0.000 1.175 35 A CA 1.430 53.043 52.037 -0.707 0.000 0.628 35 A CB -0.656 17.456 19.000 -1.480 0.000 0.814 35 A HN 0.581 nan 8.150 nan 0.000 0.444 36 Q N -0.263 119.210 119.800 -0.545 0.000 2.226 36 Q HA -0.089 4.251 4.340 -0.000 0.000 0.204 36 Q C 1.227 177.125 176.000 -0.170 0.000 0.975 36 Q CA 1.328 56.910 55.803 -0.369 0.000 0.866 36 Q CB -0.139 28.257 28.738 -0.569 0.000 0.915 36 Q HN 0.684 nan 8.270 nan 0.000 0.440 37 K N 0.458 120.756 120.400 -0.170 0.000 2.372 37 K HA 0.028 4.348 4.320 -0.000 0.000 0.200 37 K C -0.175 176.400 176.600 -0.041 0.000 1.022 37 K CA -0.117 56.118 56.287 -0.086 0.000 1.125 37 K CB 0.551 32.997 32.500 -0.091 0.000 0.855 37 K HN -0.044 nan 8.250 nan 0.000 0.524 38 D N 0.921 121.306 120.400 -0.025 0.000 2.392 38 D HA 0.130 4.770 4.640 -0.000 0.000 0.228 38 D C -2.064 174.295 176.300 0.099 0.000 1.074 38 D CA -2.549 51.470 54.000 0.032 0.000 0.838 38 D CB 1.830 42.652 40.800 0.036 0.000 1.067 38 D HN -0.189 nan 8.370 nan 0.000 0.511 39 P HA -0.128 nan 4.420 nan 0.000 0.218 39 P C 1.008 178.362 177.300 0.090 0.000 1.148 39 P CA 0.854 63.998 63.100 0.074 0.000 0.822 39 P CB 0.495 32.221 31.700 0.043 0.000 0.784 40 E N -0.968 119.285 120.200 0.088 0.000 2.106 40 E HA -0.162 4.187 4.350 -0.000 0.000 0.192 40 E C 1.715 178.380 176.600 0.110 0.000 0.984 40 E CA 0.867 57.312 56.400 0.076 0.000 0.806 40 E CB -1.132 28.605 29.700 0.062 0.000 0.750 40 E HN 0.143 nan 8.360 nan 0.000 0.458 41 F N 0.909 120.865 119.950 0.011 0.000 2.186 41 F HA -0.171 4.356 4.527 -0.000 0.000 0.299 41 F C 1.989 177.827 175.800 0.062 0.000 1.090 41 F CA 1.332 59.341 58.000 0.015 0.000 1.307 41 F CB -0.095 38.903 39.000 -0.003 0.000 1.019 41 F HN 0.017 nan 8.300 nan 0.000 0.489 42 Q N 0.824 120.810 119.800 0.309 0.000 2.030 42 Q HA -0.199 4.140 4.340 -0.000 0.000 0.204 42 Q C 2.566 178.620 176.000 0.090 0.000 0.986 42 Q CA 1.810 57.754 55.803 0.236 0.000 0.843 42 Q CB -1.429 27.430 28.738 0.201 0.000 0.904 42 Q HN 0.533 nan 8.270 nan 0.000 0.420 43 A N 0.958 123.806 122.820 0.047 0.000 1.902 43 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 43 A C 2.133 179.697 177.584 -0.034 0.000 1.181 43 A CA 1.632 53.672 52.037 0.005 0.000 0.623 43 A CB -0.524 18.480 19.000 0.006 0.000 0.818 43 A HN 0.422 nan 8.150 nan 0.000 0.443 44 Q N -2.005 117.753 119.800 -0.070 0.000 2.079 44 Q HA -0.134 4.206 4.340 -0.000 0.000 0.200 44 Q C 1.964 177.893 176.000 -0.118 0.000 0.974 44 Q CA 1.458 57.187 55.803 -0.124 0.000 0.840 44 Q CB -0.266 28.354 28.738 -0.195 0.000 0.898 44 Q HN 0.710 nan 8.270 nan 0.000 0.430 45 F N 1.203 120.912 119.950 -0.402 0.000 2.146 45 F HA -0.076 4.451 4.527 -0.000 0.000 0.298 45 F C 2.127 177.813 175.800 -0.191 0.000 1.096 45 F CA 1.018 58.789 58.000 -0.383 0.000 1.275 45 F CB -0.791 37.936 39.000 -0.456 0.000 1.008 45 F HN -0.008 nan 8.300 nan 0.000 0.480 46 A N 0.080 122.829 122.820 -0.118 0.000 1.892 46 A HA -0.316 4.004 4.320 -0.000 0.000 0.218 46 A C 2.032 179.544 177.584 -0.120 0.000 1.188 46 A CA 2.282 54.217 52.037 -0.171 0.000 0.631 46 A CB -1.395 17.551 19.000 -0.090 0.000 0.822 46 A HN 0.485 nan 8.150 nan 0.000 0.447 47 D N -0.180 120.175 120.400 -0.075 0.000 2.092 47 D HA -0.150 4.490 4.640 -0.000 0.000 0.193 47 D C 1.875 178.152 176.300 -0.038 0.000 0.994 47 D CA 1.699 55.668 54.000 -0.051 0.000 0.828 47 D CB -0.304 40.469 40.800 -0.046 0.000 0.963 47 D HN 0.434 nan 8.370 nan 0.000 0.450 48 L N -0.098 121.103 121.223 -0.037 0.000 1.990 48 L HA -0.204 4.136 4.340 -0.000 0.000 0.213 48 L C 2.807 179.704 176.870 0.047 0.000 1.072 48 L CA 0.957 55.803 54.840 0.011 0.000 0.755 48 L CB -0.810 41.253 42.059 0.007 0.000 0.889 48 L HN 0.175 nan 8.230 nan 0.000 0.432 49 L N 0.154 121.334 121.223 -0.071 0.000 2.010 49 L HA -0.320 4.020 4.340 -0.000 0.000 0.219 49 L C 2.768 179.608 176.870 -0.050 0.000 1.077 49 L CA 2.238 57.012 54.840 -0.110 0.000 0.773 49 L CB -0.714 41.152 42.059 -0.322 0.000 0.892 49 L HN 0.347 nan 8.230 nan 0.000 0.436 50 K N -0.549 119.815 120.400 -0.060 0.000 2.044 50 K HA -0.087 4.233 4.320 -0.000 0.000 0.204 50 K C 1.764 178.353 176.600 -0.018 0.000 1.049 50 K CA 1.444 57.705 56.287 -0.042 0.000 0.945 50 K CB 0.016 32.486 32.500 -0.052 0.000 0.724 50 K HN 0.242 nan 8.250 nan 0.000 0.440 51 N N -0.816 117.884 118.700 0.000 0.000 2.356 51 N HA -0.043 4.697 4.740 -0.000 0.000 0.178 51 N C 1.019 176.551 175.510 0.037 0.000 1.075 51 N CA 0.542 53.596 53.050 0.007 0.000 0.889 51 N CB 0.270 38.763 38.487 0.010 0.000 0.999 51 N HN 0.285 nan 8.380 nan 0.000 0.464 52 Y N 0.748 121.002 120.300 -0.077 0.000 2.472 52 Y HA 0.364 4.914 4.550 -0.000 0.000 0.288 52 Y C 2.096 177.932 175.900 -0.107 0.000 1.154 52 Y CA 0.742 58.776 58.100 -0.109 0.000 1.238 52 Y CB -0.092 38.312 38.460 -0.093 0.000 1.287 52 Y HN -0.049 nan 8.280 nan 0.000 0.524 53 A N -0.407 122.431 122.820 0.030 0.000 2.132 53 A HA 0.349 4.669 4.320 -0.000 0.000 0.213 53 A C 1.667 179.242 177.584 -0.016 0.000 1.154 53 A CA 0.917 52.957 52.037 0.005 0.000 0.753 53 A CB -1.017 18.062 19.000 0.132 0.000 0.826 53 A HN 1.004 nan 8.150 nan 0.000 0.469 54 G N -0.513 108.266 108.800 -0.034 0.000 2.140 54 G HA2 -0.203 3.756 3.960 -0.000 0.000 0.211 54 G HA3 -0.203 3.756 3.960 -0.000 0.000 0.211 54 G C 0.118 175.008 174.900 -0.016 0.000 1.013 54 G CA 0.015 45.098 45.100 -0.029 0.000 0.705 54 G HN 0.579 nan 8.290 nan 0.000 0.508 55 R N 0.629 121.116 120.500 -0.022 0.000 2.582 55 R HA 0.410 4.750 4.340 -0.000 0.000 0.271 55 R C -1.926 174.357 176.300 -0.029 0.000 1.078 55 R CA -1.121 54.963 56.100 -0.027 0.000 1.127 55 R CB 0.464 30.734 30.300 -0.050 0.000 1.038 55 R HN 0.211 nan 8.270 nan 0.000 0.500 56 P HA 0.026 nan 4.420 nan 0.000 0.274 56 P C -0.398 176.903 177.300 0.001 0.000 1.237 56 P CA -0.233 62.860 63.100 -0.013 0.000 0.793 56 P CB 0.695 32.389 31.700 -0.010 0.000 0.977 57 T N -2.151 112.410 114.554 0.013 0.000 2.934 57 T HA 0.621 4.970 4.350 -0.000 0.000 0.283 57 T C 0.343 175.060 174.700 0.028 0.000 1.005 57 T CA -0.861 61.252 62.100 0.022 0.000 1.041 57 T CB 0.806 69.695 68.868 0.034 0.000 1.042 57 T HN 0.511 nan 8.240 nan 0.000 0.505 58 A N 1.299 124.139 122.820 0.033 0.000 2.520 58 A HA 0.479 4.799 4.320 -0.000 0.000 0.235 58 A C -0.079 177.543 177.584 0.062 0.000 1.065 58 A CA -0.508 51.555 52.037 0.043 0.000 0.764 58 A CB -0.374 18.652 19.000 0.042 0.000 1.002 58 A HN 0.945 nan 8.150 nan 0.000 0.502 59 L N 2.491 123.760 121.223 0.078 0.000 2.301 59 L HA 0.484 4.823 4.340 -0.000 0.000 0.278 59 L C -0.129 176.883 176.870 0.236 0.000 1.022 59 L CA 0.320 55.234 54.840 0.124 0.000 0.854 59 L CB 1.365 43.447 42.059 0.039 0.000 1.226 59 L HN 0.650 nan 8.230 nan 0.000 0.429 60 T N 3.882 118.568 114.554 0.219 0.000 2.829 60 T HA 0.342 4.691 4.350 -0.000 0.000 0.282 60 T C -0.288 174.478 174.700 0.110 0.000 0.990 60 T CA -0.529 61.666 62.100 0.158 0.000 1.028 60 T CB 1.387 70.296 68.868 0.070 0.000 0.951 60 T HN 0.465 nan 8.240 nan 0.000 0.460 61 K N 0.911 121.256 120.400 -0.092 0.000 2.154 61 K HA 0.390 4.710 4.320 -0.000 0.000 0.264 61 K C -0.708 175.745 176.600 -0.244 0.000 1.008 61 K CA -0.572 55.425 56.287 -0.482 0.000 0.937 61 K CB 0.492 32.623 32.500 -0.614 0.000 1.002 61 K HN 0.610 nan 8.250 nan 0.000 0.469 62 C N 4.292 123.437 119.300 -0.258 0.000 2.987 62 C HA 0.209 4.669 4.460 -0.000 0.000 0.262 62 C C 1.063 175.974 174.990 -0.133 0.000 1.531 62 C CA -0.649 58.283 59.018 -0.143 0.000 1.571 62 C CB -0.842 26.837 27.740 -0.102 0.000 2.381 62 C HN 0.949 nan 8.230 nan 0.000 0.519 63 Q N 0.834 120.556 119.800 -0.129 0.000 2.181 63 Q HA -0.171 4.169 4.340 -0.000 0.000 0.205 63 Q C 1.646 177.600 176.000 -0.077 0.000 0.980 63 Q CA 1.362 57.105 55.803 -0.100 0.000 0.862 63 Q CB 0.011 28.701 28.738 -0.081 0.000 0.905 63 Q HN 0.630 nan 8.270 nan 0.000 0.429 64 N N 0.612 119.279 118.700 -0.054 0.000 2.272 64 N HA -0.118 4.622 4.740 -0.000 0.000 0.185 64 N C 1.511 176.958 175.510 -0.105 0.000 1.014 64 N CA 1.075 54.100 53.050 -0.041 0.000 0.870 64 N CB -0.038 38.467 38.487 0.030 0.000 0.975 64 N HN 0.334 nan 8.380 nan 0.000 0.433 65 I N 0.035 120.544 120.570 -0.101 0.000 2.703 65 I HA -0.104 4.066 4.170 -0.000 0.000 0.259 65 I C 1.584 177.622 176.117 -0.132 0.000 1.151 65 I CA 1.020 62.234 61.300 -0.143 0.000 1.470 65 I CB -0.081 37.867 38.000 -0.086 0.000 1.112 65 I HN 0.167 nan 8.210 nan 0.000 0.437 66 T N -1.262 113.228 114.554 -0.106 0.000 3.086 66 T HA 0.386 4.736 4.350 -0.000 0.000 0.250 66 T C 0.906 175.556 174.700 -0.083 0.000 1.074 66 T CA -0.170 61.875 62.100 -0.093 0.000 0.988 66 T CB -0.220 68.596 68.868 -0.088 0.000 0.988 66 T HN 0.154 nan 8.240 nan 0.000 0.530 67 A N 0.868 123.636 122.820 -0.086 0.000 2.598 67 A HA 0.450 4.769 4.320 -0.000 0.000 0.239 67 A C 1.767 179.312 177.584 -0.064 0.000 1.032 67 A CA 0.536 52.532 52.037 -0.070 0.000 0.760 67 A CB -1.176 17.785 19.000 -0.065 0.000 0.946 67 A HN 1.572 nan 8.150 nan 0.000 0.512 68 G N 1.492 110.262 108.800 -0.050 0.000 2.175 68 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.244 68 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.244 68 G C 0.601 175.477 174.900 -0.041 0.000 0.982 68 G CA 1.126 46.200 45.100 -0.042 0.000 0.641 68 G HN 2.300 nan 8.290 nan 0.000 0.527 69 T N -3.395 111.132 114.554 -0.045 0.000 2.841 69 T HA 0.733 5.083 4.350 -0.000 0.000 0.276 69 T C 0.750 175.429 174.700 -0.036 0.000 1.003 69 T CA -0.409 61.667 62.100 -0.041 0.000 0.995 69 T CB 1.767 70.606 68.868 -0.048 0.000 1.260 69 T HN 0.087 nan 8.240 nan 0.000 0.581 70 R N -0.235 120.246 120.500 -0.031 0.000 2.468 70 R HA 0.255 4.594 4.340 -0.000 0.000 0.280 70 R C -0.068 176.216 176.300 -0.026 0.000 0.963 70 R CA -0.197 55.888 56.100 -0.025 0.000 1.083 70 R CB 0.364 30.652 30.300 -0.020 0.000 1.200 70 R HN 0.593 nan 8.270 nan 0.000 0.541 71 T N 0.593 115.126 114.554 -0.035 0.000 2.909 71 T HA 0.203 4.552 4.350 -0.000 0.000 0.289 71 T C 0.167 174.844 174.700 -0.040 0.000 1.005 71 T CA 0.329 62.409 62.100 -0.033 0.000 1.084 71 T CB 1.859 70.702 68.868 -0.042 0.000 0.975 71 T HN -0.111 nan 8.240 nan 0.000 0.509 72 T N 2.971 117.508 114.554 -0.027 0.000 2.807 72 T HA 0.574 4.924 4.350 -0.000 0.000 0.279 72 T C -0.973 173.696 174.700 -0.052 0.000 0.993 72 T CA -0.555 61.509 62.100 -0.060 0.000 0.970 72 T CB 0.968 69.836 68.868 0.000 0.000 0.950 72 T HN 0.372 nan 8.240 nan 0.000 0.441 73 L N 4.007 125.148 121.223 -0.135 0.000 2.341 73 L HA 0.715 5.055 4.340 -0.000 0.000 0.278 73 L C -1.831 174.929 176.870 -0.183 0.000 1.005 73 L CA -0.541 54.254 54.840 -0.076 0.000 0.818 73 L CB 1.048 43.068 42.059 -0.064 0.000 1.259 73 L HN 0.610 nan 8.230 nan 0.000 0.418 74 Y N 4.353 124.652 120.300 -0.001 0.000 2.485 74 Y HA 0.655 5.205 4.550 -0.000 0.000 0.345 74 Y C -0.683 175.225 175.900 0.012 0.000 0.998 74 Y CA -0.670 57.434 58.100 0.008 0.000 1.059 74 Y CB 2.093 40.562 38.460 0.014 0.000 1.234 74 Y HN 0.411 nan 8.280 nan 0.000 0.461 75 L N 3.254 124.589 121.223 0.186 0.000 2.313 75 L HA 0.474 4.814 4.340 -0.000 0.000 0.283 75 L C -0.525 176.420 176.870 0.126 0.000 1.013 75 L CA -1.228 53.686 54.840 0.124 0.000 0.816 75 L CB 1.354 43.454 42.059 0.069 0.000 1.236 75 L HN 0.381 nan 8.230 nan 0.000 0.419 76 K N 3.632 124.094 120.400 0.105 0.000 2.349 76 K HA 0.137 4.457 4.320 -0.000 0.000 0.289 76 K C -0.088 176.555 176.600 0.072 0.000 1.064 76 K CA -0.008 56.331 56.287 0.088 0.000 0.947 76 K CB 0.440 32.992 32.500 0.086 0.000 1.007 76 K HN 0.311 nan 8.250 nan 0.000 0.478 77 R N 4.508 125.048 120.500 0.066 0.000 4.071 77 R HA 0.058 4.398 4.340 -0.000 0.000 0.220 77 R C -0.173 176.159 176.300 0.055 0.000 1.614 77 R CA -0.191 55.942 56.100 0.055 0.000 1.505 77 R CB 0.295 30.623 30.300 0.047 0.000 1.384 77 R HN 0.643 nan 8.270 nan 0.000 0.758 78 E N 0.981 121.220 120.200 0.065 0.000 2.418 78 E HA -0.117 4.233 4.350 -0.000 0.000 0.197 78 E C 1.016 177.660 176.600 0.073 0.000 1.026 78 E CA 0.671 57.120 56.400 0.081 0.000 0.862 78 E CB 0.217 29.986 29.700 0.115 0.000 0.799 78 E HN 0.516 nan 8.360 nan 0.000 0.518 79 D N -0.164 120.272 120.400 0.059 0.000 2.363 79 D HA -0.116 4.523 4.640 -0.000 0.000 0.220 79 D C 1.520 177.838 176.300 0.031 0.000 0.994 79 D CA 0.237 54.265 54.000 0.047 0.000 0.890 79 D CB -0.074 40.749 40.800 0.039 0.000 0.906 79 D HN 0.244 nan 8.370 nan 0.000 0.530 80 L N -0.119 121.122 121.223 0.031 0.000 2.607 80 L HA 0.187 4.527 4.340 -0.000 0.000 0.228 80 L C 0.825 177.709 176.870 0.023 0.000 1.123 80 L CA -0.511 54.342 54.840 0.022 0.000 0.890 80 L CB 0.043 42.115 42.059 0.021 0.000 1.103 80 L HN -0.008 nan 8.230 nan 0.000 0.468 81 L N 0.420 121.661 121.223 0.031 0.000 2.506 81 L HA -0.034 4.306 4.340 -0.000 0.000 0.281 81 L C 0.697 177.581 176.870 0.024 0.000 1.228 81 L CA 0.207 55.067 54.840 0.034 0.000 0.850 81 L CB 0.082 42.169 42.059 0.046 0.000 1.110 81 L HN 0.082 nan 8.230 nan 0.000 0.496 82 H N 3.300 122.327 119.070 -0.072 0.000 3.167 82 H HA 0.306 4.862 4.556 -0.000 0.000 0.306 82 H C 1.099 176.389 175.328 -0.065 0.000 0.965 82 H CA 0.868 56.843 56.048 -0.121 0.000 1.408 82 H CB 0.197 29.798 29.762 -0.268 0.000 1.406 82 H HN 0.752 nan 8.280 nan 0.000 0.576 83 G N 2.573 111.054 108.800 -0.531 0.000 2.234 83 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.235 83 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.235 83 G C 1.320 176.127 174.900 -0.156 0.000 0.997 83 G CA 0.698 45.564 45.100 -0.390 0.000 0.623 83 G HN 1.842 nan 8.290 nan 0.000 0.514 84 G N -0.875 107.876 108.800 -0.082 0.000 2.179 84 G HA2 0.317 4.276 3.960 -0.000 0.000 0.260 84 G HA3 0.317 4.276 3.960 -0.000 0.000 0.260 84 G C 0.637 175.540 174.900 0.005 0.000 0.977 84 G CA 1.272 46.359 45.100 -0.022 0.000 0.641 84 G HN 2.528 nan 8.290 nan 0.000 0.533 85 A N -0.962 121.853 122.820 -0.009 0.000 2.594 85 A HA 0.745 5.065 4.320 -0.000 0.000 0.291 85 A C 0.881 178.467 177.584 0.004 0.000 1.105 85 A CA 0.572 52.623 52.037 0.024 0.000 0.694 85 A CB 0.278 19.270 19.000 -0.012 0.000 1.291 85 A HN 1.070 nan 8.150 nan 0.000 0.410 86 H N 0.477 119.565 119.070 0.030 0.000 2.489 86 H HA -0.058 4.498 4.556 -0.000 0.000 0.293 86 H C 0.912 176.280 175.328 0.067 0.000 1.066 86 H CA 1.714 57.789 56.048 0.046 0.000 1.305 86 H CB -0.166 29.618 29.762 0.036 0.000 1.386 86 H HN 0.720 nan 8.280 nan 0.000 0.551 87 K N 0.292 120.255 120.400 -0.727 0.000 2.228 87 K HA -0.116 4.204 4.320 -0.000 0.000 0.205 87 K C 2.028 178.598 176.600 -0.050 0.000 1.045 87 K CA 1.792 57.873 56.287 -0.345 0.000 0.931 87 K CB -0.045 32.315 32.500 -0.233 0.000 0.727 87 K HN 0.317 nan 8.250 nan 0.000 0.458 88 T N 1.292 115.834 114.554 -0.020 0.000 2.867 88 T HA -0.069 4.281 4.350 -0.000 0.000 0.268 88 T C 1.443 176.228 174.700 0.141 0.000 1.057 88 T CA 0.908 63.049 62.100 0.069 0.000 1.136 88 T CB -0.171 68.736 68.868 0.065 0.000 0.874 88 T HN 0.254 nan 8.240 nan 0.000 0.466 89 N N 2.081 120.867 118.700 0.143 0.000 2.018 89 N HA -0.192 4.548 4.740 -0.000 0.000 0.196 89 N C 2.087 177.802 175.510 0.342 0.000 1.043 89 N CA 1.954 55.138 53.050 0.223 0.000 0.856 89 N CB -0.523 38.094 38.487 0.216 0.000 1.042 89 N HN 0.634 nan 8.380 nan 0.000 0.423 90 Q N 1.050 121.031 119.800 0.300 0.000 2.187 90 Q HA 0.001 4.341 4.340 -0.000 0.000 0.199 90 Q C 1.988 178.137 176.000 0.248 0.000 0.957 90 Q CA 1.215 57.229 55.803 0.352 0.000 0.857 90 Q CB -0.665 28.274 28.738 0.335 0.000 0.929 90 Q HN 0.294 nan 8.270 nan 0.000 0.453 91 V N -1.019 119.010 119.914 0.191 0.000 2.490 91 V HA -0.169 3.951 4.120 -0.000 0.000 0.250 91 V C 2.144 178.288 176.094 0.084 0.000 1.061 91 V CA 1.408 63.798 62.300 0.151 0.000 1.064 91 V CB -0.866 31.019 31.823 0.104 0.000 0.670 91 V HN 0.360 nan 8.190 nan 0.000 0.461 92 L N 1.366 122.645 121.223 0.095 0.000 1.994 92 L HA -0.000 4.339 4.340 -0.000 0.000 0.208 92 L C 2.927 179.663 176.870 -0.223 0.000 1.071 92 L CA 1.950 56.815 54.840 0.042 0.000 0.745 92 L CB -1.341 40.848 42.059 0.217 0.000 0.892 92 L HN 0.475 nan 8.230 nan 0.000 0.431 93 G N -1.117 107.311 108.800 -0.621 0.000 2.418 93 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.217 93 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.217 93 G C 1.516 176.018 174.900 -0.663 0.000 1.158 93 G CA 0.350 44.390 45.100 -1.766 0.000 0.771 93 G HN 0.386 nan 8.290 nan 0.000 0.545 94 Q N -0.045 119.717 119.800 -0.063 0.000 2.230 94 Q HA 0.102 4.441 4.340 -0.000 0.000 0.202 94 Q C 2.957 178.975 176.000 0.031 0.000 0.963 94 Q CA 0.844 56.755 55.803 0.179 0.000 0.866 94 Q CB -0.115 28.819 28.738 0.327 0.000 0.931 94 Q HN 0.499 nan 8.270 nan 0.000 0.452 95 A N 0.789 123.605 122.820 -0.008 0.000 1.929 95 A HA -0.102 4.218 4.320 -0.000 0.000 0.216 95 A C 2.010 179.563 177.584 -0.052 0.000 1.176 95 A CA 0.732 52.764 52.037 -0.008 0.000 0.628 95 A CB -0.500 18.488 19.000 -0.020 0.000 0.816 95 A HN 0.269 nan 8.150 nan 0.000 0.444 96 L N -0.625 120.522 121.223 -0.126 0.000 2.083 96 L HA -0.151 4.189 4.340 -0.000 0.000 0.209 96 L C 2.545 179.486 176.870 0.118 0.000 1.083 96 L CA 0.933 55.705 54.840 -0.113 0.000 0.752 96 L CB -0.355 41.434 42.059 -0.451 0.000 0.899 96 L HN 0.405 nan 8.230 nan 0.000 0.433 97 L N -0.824 120.505 121.223 0.177 0.000 2.056 97 L HA -0.184 4.156 4.340 -0.000 0.000 0.207 97 L C 2.837 179.702 176.870 -0.008 0.000 1.078 97 L CA 1.070 56.001 54.840 0.153 0.000 0.749 97 L CB -0.558 41.551 42.059 0.082 0.000 0.901 97 L HN 0.247 nan 8.230 nan 0.000 0.433 98 A N 0.196 122.956 122.820 -0.100 0.000 1.908 98 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 98 A C 2.272 179.872 177.584 0.026 0.000 1.181 98 A CA 1.814 53.807 52.037 -0.074 0.000 0.627 98 A CB -0.379 18.628 19.000 0.011 0.000 0.818 98 A HN 0.332 nan 8.150 nan 0.000 0.445 99 K N -1.029 119.389 120.400 0.031 0.000 2.147 99 K HA -0.126 4.194 4.320 -0.000 0.000 0.205 99 K C 2.280 178.913 176.600 0.054 0.000 1.049 99 K CA 1.336 57.646 56.287 0.038 0.000 0.936 99 K CB -0.144 32.367 32.500 0.017 0.000 0.722 99 K HN 0.463 nan 8.250 nan 0.000 0.446 100 R N 0.726 121.274 120.500 0.081 0.000 2.189 100 R HA 0.035 4.374 4.340 -0.000 0.000 0.218 100 R C 1.595 177.925 176.300 0.050 0.000 1.074 100 R CA 0.806 56.954 56.100 0.079 0.000 0.991 100 R CB 0.112 30.474 30.300 0.104 0.000 0.883 100 R HN 0.128 nan 8.270 nan 0.000 0.457 101 M N -0.503 119.127 119.600 0.049 0.000 2.505 101 M HA 0.187 4.667 4.480 -0.000 0.000 0.230 101 M C 0.648 176.986 176.300 0.063 0.000 1.153 101 M CA 0.542 55.874 55.300 0.054 0.000 0.997 101 M CB 1.159 33.803 32.600 0.074 0.000 1.606 101 M HN 0.362 nan 8.290 nan 0.000 0.481 102 G N 1.384 110.217 108.800 0.055 0.000 2.221 102 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.265 102 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.265 102 G C -0.135 174.803 174.900 0.064 0.000 1.041 102 G CA 0.028 45.158 45.100 0.050 0.000 0.807 102 G HN 0.285 nan 8.290 nan 0.000 0.502 103 K N 0.228 120.679 120.400 0.084 0.000 2.118 103 K HA 0.629 4.949 4.320 -0.000 0.000 0.264 103 K C 1.313 177.964 176.600 0.086 0.000 1.000 103 K CA -0.008 56.344 56.287 0.109 0.000 0.929 103 K CB 1.442 34.038 32.500 0.160 0.000 1.021 103 K HN 0.417 nan 8.250 nan 0.000 0.463 104 S N -0.314 115.437 115.700 0.085 0.000 2.666 104 S HA 0.231 4.700 4.470 -0.000 0.000 0.239 104 S C -0.101 174.541 174.600 0.071 0.000 1.031 104 S CA -0.448 57.789 58.200 0.062 0.000 1.015 104 S CB 0.510 63.737 63.200 0.045 0.000 0.981 104 S HN 0.554 nan 8.310 nan 0.000 0.547 105 E N 1.021 121.284 120.200 0.104 0.000 2.292 105 E HA 0.515 4.864 4.350 -0.000 0.000 0.272 105 E C -1.498 175.189 176.600 0.144 0.000 0.881 105 E CA -0.709 55.755 56.400 0.106 0.000 0.754 105 E CB 1.651 31.419 29.700 0.112 0.000 1.201 105 E HN 0.090 nan 8.360 nan 0.000 0.425 106 I N 3.564 124.202 120.570 0.114 0.000 2.412 106 I HA 0.438 4.607 4.170 -0.000 0.000 0.296 106 I C -0.165 176.006 176.117 0.090 0.000 0.987 106 I CA -0.629 60.740 61.300 0.116 0.000 1.180 106 I CB 1.141 39.195 38.000 0.089 0.000 1.340 106 I HN 0.517 nan 8.210 nan 0.000 0.455 107 I N 4.717 125.344 120.570 0.095 0.000 2.474 107 I HA 0.753 4.923 4.170 -0.000 0.000 0.294 107 I C 0.066 176.305 176.117 0.203 0.000 1.005 107 I CA -0.381 61.003 61.300 0.140 0.000 1.113 107 I CB 2.015 40.085 38.000 0.116 0.000 1.289 107 I HN 0.696 nan 8.210 nan 0.000 0.436 108 A N 5.100 128.054 122.820 0.224 0.000 2.583 108 A HA 0.862 5.181 4.320 -0.000 0.000 0.289 108 A C -1.430 176.336 177.584 0.302 0.000 1.151 108 A CA -0.529 51.664 52.037 0.261 0.000 0.695 108 A CB 2.025 21.055 19.000 0.051 0.000 1.290 108 A HN 0.662 nan 8.150 nan 0.000 0.419 109 E N 0.055 120.433 120.200 0.297 0.000 2.343 109 E HA 0.752 5.101 4.350 -0.000 0.000 0.270 109 E C -1.434 175.283 176.600 0.195 0.000 0.895 109 E CA -0.597 55.945 56.400 0.236 0.000 0.767 109 E CB 2.089 31.917 29.700 0.212 0.000 1.248 109 E HN 0.698 nan 8.360 nan 0.000 0.440 110 T N 0.330 114.960 114.554 0.126 0.000 2.942 110 T HA 0.542 4.892 4.350 -0.000 0.000 0.327 110 T C 0.053 174.786 174.700 0.055 0.000 1.360 110 T CA 0.114 62.273 62.100 0.098 0.000 1.055 110 T CB 1.304 70.219 68.868 0.078 0.000 1.261 110 T HN 0.551 nan 8.240 nan 0.000 0.485 111 G N 1.403 110.226 108.800 0.038 0.000 2.695 111 G HA2 0.414 4.374 3.960 -0.000 0.000 0.219 111 G HA3 0.414 4.374 3.960 -0.000 0.000 0.219 111 G C 1.462 176.372 174.900 0.016 0.000 1.295 111 G CA 0.638 45.751 45.100 0.021 0.000 0.882 111 G HN 0.963 nan 8.290 nan 0.000 0.570 112 A N -0.824 122.003 122.820 0.013 0.000 2.218 112 A HA 0.475 4.795 4.320 -0.000 0.000 0.209 112 A C 1.849 179.440 177.584 0.012 0.000 1.168 112 A CA 1.444 53.487 52.037 0.010 0.000 0.804 112 A CB -0.300 18.703 19.000 0.005 0.000 0.834 112 A HN 1.827 nan 8.150 nan 0.000 0.482 113 G N -1.402 107.409 108.800 0.018 0.000 2.218 113 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.216 113 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.216 113 G C 0.886 175.791 174.900 0.008 0.000 0.994 113 G CA 0.492 45.599 45.100 0.012 0.000 0.637 113 G HN 0.469 nan 8.290 nan 0.000 0.505 114 Q N -0.706 119.105 119.800 0.019 0.000 2.049 114 Q HA 0.030 4.370 4.340 -0.000 0.000 0.198 114 Q C 2.021 178.036 176.000 0.024 0.000 0.971 114 Q CA 1.631 57.440 55.803 0.010 0.000 0.833 114 Q CB -0.235 28.509 28.738 0.009 0.000 0.896 114 Q HN 0.694 nan 8.270 nan 0.000 0.434 115 H N 0.148 119.189 119.070 -0.048 0.000 2.421 115 H HA -0.043 4.513 4.556 -0.000 0.000 0.298 115 H C 1.906 177.216 175.328 -0.031 0.000 1.087 115 H CA 1.687 57.704 56.048 -0.051 0.000 1.330 115 H CB -0.439 29.290 29.762 -0.055 0.000 1.388 115 H HN 0.291 nan 8.280 nan 0.000 0.526 116 G N -0.134 108.606 108.800 -0.100 0.000 2.433 116 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.216 116 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.216 116 G C 1.863 176.684 174.900 -0.132 0.000 1.186 116 G CA 1.235 46.255 45.100 -0.132 0.000 0.779 116 G HN 0.381 nan 8.290 nan 0.000 0.543 117 V N 1.641 121.504 119.914 -0.086 0.000 2.332 117 V HA -0.166 3.953 4.120 -0.000 0.000 0.248 117 V C 3.332 179.373 176.094 -0.089 0.000 1.055 117 V CA 2.105 64.359 62.300 -0.076 0.000 1.038 117 V CB -0.909 30.879 31.823 -0.059 0.000 0.651 117 V HN 0.497 nan 8.190 nan 0.000 0.450 118 A N -0.523 122.233 122.820 -0.105 0.000 1.877 118 A HA -0.205 4.115 4.320 -0.000 0.000 0.216 118 A C 2.494 180.020 177.584 -0.097 0.000 1.186 118 A CA 2.277 54.264 52.037 -0.084 0.000 0.620 118 A CB -0.721 18.251 19.000 -0.046 0.000 0.822 118 A HN 0.503 nan 8.150 nan 0.000 0.443 119 S N -0.228 115.338 115.700 -0.223 0.000 2.368 119 S HA -0.011 4.459 4.470 -0.000 0.000 0.224 119 S C 2.301 176.843 174.600 -0.097 0.000 1.029 119 S CA 1.131 59.209 58.200 -0.203 0.000 0.988 119 S CB -0.439 62.539 63.200 -0.369 0.000 0.838 119 S HN 0.787 nan 8.310 nan 0.000 0.462 120 A N 1.877 124.641 122.820 -0.094 0.000 1.902 120 A HA -0.056 4.264 4.320 -0.000 0.000 0.217 120 A C 2.173 179.746 177.584 -0.018 0.000 1.181 120 A CA 1.639 53.644 52.037 -0.054 0.000 0.623 120 A CB -0.757 18.205 19.000 -0.063 0.000 0.818 120 A HN 0.537 nan 8.150 nan 0.000 0.443 121 L N -1.923 119.304 121.223 0.008 0.000 2.093 121 L HA 0.176 4.515 4.340 -0.000 0.000 0.208 121 L C 2.431 179.348 176.870 0.078 0.000 1.085 121 L CA 1.948 56.837 54.840 0.083 0.000 0.755 121 L CB -1.224 40.927 42.059 0.153 0.000 0.904 121 L HN 0.166 nan 8.230 nan 0.000 0.435 122 A N 0.161 123.009 122.820 0.046 0.000 1.898 122 A HA -0.122 4.197 4.320 -0.000 0.000 0.216 122 A C 2.436 180.003 177.584 -0.028 0.000 1.181 122 A CA 1.914 53.956 52.037 0.008 0.000 0.620 122 A CB -0.979 18.034 19.000 0.021 0.000 0.819 122 A HN 0.534 nan 8.150 nan 0.000 0.442 123 S N 0.061 115.752 115.700 -0.014 0.000 2.383 123 S HA 0.001 4.471 4.470 -0.000 0.000 0.227 123 S C 2.252 176.838 174.600 -0.025 0.000 1.026 123 S CA 1.056 59.248 58.200 -0.014 0.000 0.981 123 S CB -0.412 62.784 63.200 -0.006 0.000 0.818 123 S HN 0.780 nan 8.310 nan 0.000 0.472 124 A N 1.470 124.278 122.820 -0.020 0.000 1.898 124 A HA -0.015 4.304 4.320 -0.000 0.000 0.216 124 A C 2.133 179.690 177.584 -0.045 0.000 1.181 124 A CA 1.311 53.337 52.037 -0.020 0.000 0.620 124 A CB -0.718 18.285 19.000 0.004 0.000 0.819 124 A HN 0.421 nan 8.150 nan 0.000 0.442 125 L N -0.525 120.647 121.223 -0.085 0.000 2.046 125 L HA -0.021 4.319 4.340 -0.000 0.000 0.208 125 L C 1.873 178.655 176.870 -0.146 0.000 1.077 125 L CA 1.655 56.391 54.840 -0.173 0.000 0.747 125 L CB -0.202 41.615 42.059 -0.405 0.000 0.896 125 L HN 0.367 nan 8.230 nan 0.000 0.432 126 L N -0.365 120.789 121.223 -0.116 0.000 2.612 126 L HA 0.245 4.585 4.340 -0.000 0.000 0.230 126 L C 1.193 178.031 176.870 -0.053 0.000 1.140 126 L CA 0.440 55.225 54.840 -0.091 0.000 0.896 126 L CB -0.729 41.279 42.059 -0.085 0.000 1.065 126 L HN 0.561 nan 8.230 nan 0.000 0.447 127 G N 1.071 109.844 108.800 -0.044 0.000 2.221 127 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.265 127 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.265 127 G C -0.054 174.841 174.900 -0.010 0.000 1.041 127 G CA -0.022 45.063 45.100 -0.025 0.000 0.807 127 G HN 0.271 nan 8.290 nan 0.000 0.502 128 L N -0.566 120.654 121.223 -0.005 0.000 2.322 128 L HA 0.504 4.844 4.340 -0.000 0.000 0.279 128 L C 0.894 177.771 176.870 0.012 0.000 1.036 128 L CA -1.067 53.782 54.840 0.014 0.000 0.807 128 L CB 1.349 43.425 42.059 0.029 0.000 1.226 128 L HN 0.014 nan 8.230 nan 0.000 0.433 129 K N 1.119 121.531 120.400 0.020 0.000 2.326 129 K HA 0.285 4.605 4.320 -0.000 0.000 0.275 129 K C -0.754 175.856 176.600 0.017 0.000 1.018 129 K CA -0.209 56.087 56.287 0.014 0.000 0.962 129 K CB 1.103 33.614 32.500 0.019 0.000 0.953 129 K HN 0.488 nan 8.250 nan 0.000 0.475 130 C N 3.174 122.473 119.300 -0.002 0.000 2.481 130 C HA 0.446 4.906 4.460 -0.000 0.000 0.324 130 C C -0.962 174.010 174.990 -0.030 0.000 1.170 130 C CA -0.734 58.281 59.018 -0.006 0.000 1.361 130 C CB 0.810 28.537 27.740 -0.022 0.000 1.977 130 C HN 0.961 nan 8.230 nan 0.000 0.459 131 R N 5.646 126.129 120.500 -0.029 0.000 2.393 131 R HA 0.750 5.090 4.340 -0.000 0.000 0.315 131 R C -1.363 174.868 176.300 -0.114 0.000 0.952 131 R CA -0.459 55.579 56.100 -0.103 0.000 0.842 131 R CB 0.747 30.986 30.300 -0.102 0.000 1.163 131 R HN 0.809 nan 8.270 nan 0.000 0.450 132 I N 5.157 125.625 120.570 -0.169 0.000 2.362 132 I HA 0.272 4.442 4.170 -0.000 0.000 0.289 132 I C -0.812 175.209 176.117 -0.159 0.000 0.994 132 I CA -0.946 60.296 61.300 -0.096 0.000 1.158 132 I CB 1.375 39.334 38.000 -0.068 0.000 1.315 132 I HN 0.569 nan 8.210 nan 0.000 0.451 133 Y N 6.597 126.902 120.300 0.008 0.000 2.316 133 Y HA 0.563 5.113 4.550 -0.000 0.000 0.331 133 Y C 0.239 176.139 175.900 -0.001 0.000 1.083 133 Y CA -0.430 57.669 58.100 -0.000 0.000 1.206 133 Y CB 1.365 39.824 38.460 -0.001 0.000 1.195 133 Y HN 0.490 nan 8.280 nan 0.000 0.497 134 M N 2.267 121.936 119.600 0.115 0.000 2.322 134 M HA 0.549 5.029 4.480 -0.000 0.000 0.286 134 M C -0.341 175.973 176.300 0.022 0.000 1.111 134 M CA -0.585 54.749 55.300 0.056 0.000 0.941 134 M CB 1.537 34.145 32.600 0.014 0.000 1.671 134 M HN 0.786 nan 8.290 nan 0.000 0.470 135 G N 2.467 111.279 108.800 0.020 0.000 2.265 135 G HA2 0.321 4.281 3.960 -0.000 0.000 0.240 135 G HA3 0.321 4.281 3.960 -0.000 0.000 0.240 135 G C 0.826 175.710 174.900 -0.026 0.000 1.270 135 G CA 0.312 45.411 45.100 -0.002 0.000 0.901 135 G HN 1.104 nan 8.290 nan 0.000 0.507 136 A N 2.768 125.550 122.820 -0.063 0.000 2.032 136 A HA -0.124 4.196 4.320 -0.000 0.000 0.221 136 A C 2.317 179.901 177.584 -0.000 0.000 1.165 136 A CA 1.870 53.864 52.037 -0.072 0.000 0.645 136 A CB -0.201 18.731 19.000 -0.114 0.000 0.807 136 A HN 0.725 nan 8.150 nan 0.000 0.453 137 K N -0.700 119.709 120.400 0.015 0.000 2.155 137 K HA -0.079 4.241 4.320 -0.000 0.000 0.203 137 K C 1.183 177.791 176.600 0.014 0.000 1.052 137 K CA 1.147 57.447 56.287 0.022 0.000 0.948 137 K CB -0.133 32.382 32.500 0.025 0.000 0.728 137 K HN 0.370 nan 8.250 nan 0.000 0.448 138 D N 0.635 121.040 120.400 0.008 0.000 2.162 138 D HA -0.075 4.565 4.640 -0.000 0.000 0.203 138 D C 1.971 178.272 176.300 0.002 0.000 0.967 138 D CA 0.745 54.749 54.000 0.007 0.000 0.840 138 D CB 0.098 40.904 40.800 0.009 0.000 0.972 138 D HN -0.102 nan 8.370 nan 0.000 0.482 139 V N 1.169 121.080 119.914 -0.005 0.000 2.343 139 V HA -0.241 3.879 4.120 -0.000 0.000 0.247 139 V C 2.418 178.510 176.094 -0.003 0.000 1.051 139 V CA 1.929 64.224 62.300 -0.009 0.000 1.036 139 V CB -0.416 31.391 31.823 -0.026 0.000 0.654 139 V HN 0.181 nan 8.190 nan 0.000 0.451 140 E N 1.294 121.496 120.200 0.003 0.000 2.208 140 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 140 E C 2.157 178.752 176.600 -0.008 0.000 0.988 140 E CA 1.051 57.453 56.400 0.003 0.000 0.828 140 E CB -0.123 29.585 29.700 0.013 0.000 0.763 140 E HN 0.739 nan 8.360 nan 0.000 0.478 141 R N -0.588 119.909 120.500 -0.005 0.000 2.317 141 R HA 0.153 4.493 4.340 -0.000 0.000 0.208 141 R C 0.393 176.678 176.300 -0.024 0.000 0.914 141 R CA 0.099 56.191 56.100 -0.013 0.000 1.060 141 R CB 0.345 30.645 30.300 -0.001 0.000 1.015 141 R HN 0.015 nan 8.270 nan 0.000 0.498 142 Q N 0.532 120.321 119.800 -0.018 0.000 2.318 142 Q HA 0.263 4.603 4.340 -0.000 0.000 0.371 142 Q C 0.111 176.104 176.000 -0.012 0.000 0.896 142 Q CA -0.127 55.665 55.803 -0.018 0.000 1.134 142 Q CB 1.535 30.270 28.738 -0.004 0.000 1.329 142 Q HN 0.147 nan 8.270 nan 0.000 0.413 143 S N 1.743 117.426 115.700 -0.028 0.000 2.372 143 S HA -0.134 4.335 4.470 -0.000 0.000 0.227 143 S C -0.714 173.899 174.600 0.022 0.000 1.044 143 S CA 1.602 59.791 58.200 -0.019 0.000 1.050 143 S CB -0.400 62.763 63.200 -0.062 0.000 0.901 143 S HN 0.346 nan 8.310 nan 0.000 0.447 144 P HA -0.058 nan 4.420 nan 0.000 0.214 144 P C 1.125 178.486 177.300 0.102 0.000 1.163 144 P CA 1.042 64.181 63.100 0.065 0.000 0.889 144 P CB -0.104 31.600 31.700 0.007 0.000 0.790 145 N N -0.886 117.843 118.700 0.049 0.000 2.120 145 N HA -0.099 4.641 4.740 -0.000 0.000 0.188 145 N C 1.763 177.297 175.510 0.040 0.000 1.024 145 N CA 0.933 54.004 53.050 0.034 0.000 0.852 145 N CB -1.131 37.364 38.487 0.013 0.000 1.003 145 N HN -0.032 nan 8.380 nan 0.000 0.424 146 V N 1.036 120.984 119.914 0.056 0.000 2.287 146 V HA -0.222 3.897 4.120 -0.000 0.000 0.248 146 V C 2.044 178.195 176.094 0.095 0.000 1.053 146 V CA 1.407 63.740 62.300 0.055 0.000 1.027 146 V CB -0.686 31.167 31.823 0.051 0.000 0.646 146 V HN 0.171 nan 8.190 nan 0.000 0.447 147 F N 1.175 121.109 119.950 -0.028 0.000 2.134 147 F HA -0.146 4.381 4.527 -0.000 0.000 0.299 147 F C 2.538 178.327 175.800 -0.018 0.000 1.097 147 F CA 1.641 59.628 58.000 -0.023 0.000 1.264 147 F CB -0.351 38.636 39.000 -0.022 0.000 1.001 147 F HN -0.027 nan 8.300 nan 0.000 0.479 148 R N -0.367 120.097 120.500 -0.060 0.000 2.081 148 R HA -0.182 4.158 4.340 -0.000 0.000 0.235 148 R C 2.304 178.515 176.300 -0.147 0.000 1.131 148 R CA 2.032 58.042 56.100 -0.149 0.000 0.960 148 R CB -0.487 29.785 30.300 -0.046 0.000 0.856 148 R HN 0.349 nan 8.270 nan 0.000 0.436 149 M N -0.043 119.505 119.600 -0.087 0.000 2.082 149 M HA -0.220 4.259 4.480 -0.000 0.000 0.258 149 M C 2.265 178.505 176.300 -0.101 0.000 1.069 149 M CA 1.853 57.103 55.300 -0.083 0.000 1.102 149 M CB -0.288 32.277 32.600 -0.058 0.000 1.336 149 M HN 0.083 nan 8.290 nan 0.000 0.404 150 R N 0.224 120.659 120.500 -0.108 0.000 2.092 150 R HA -0.053 4.287 4.340 -0.000 0.000 0.231 150 R C 2.156 178.352 176.300 -0.174 0.000 1.119 150 R CA 1.111 57.144 56.100 -0.111 0.000 0.970 150 R CB -0.619 29.647 30.300 -0.057 0.000 0.864 150 R HN 0.377 nan 8.270 nan 0.000 0.440 151 L N 0.374 121.407 121.223 -0.317 0.000 2.129 151 L HA -0.181 4.158 4.340 -0.000 0.000 0.212 151 L C 2.188 178.961 176.870 -0.162 0.000 1.087 151 L CA 1.338 55.989 54.840 -0.314 0.000 0.757 151 L CB -0.207 41.582 42.059 -0.450 0.000 0.896 151 L HN 0.254 nan 8.230 nan 0.000 0.434 152 M N -1.124 118.397 119.600 -0.132 0.000 2.563 152 M HA 0.125 4.604 4.480 -0.000 0.000 0.231 152 M C 1.291 177.557 176.300 -0.057 0.000 1.136 152 M CA 0.680 55.936 55.300 -0.074 0.000 1.026 152 M CB 0.311 32.880 32.600 -0.051 0.000 1.597 152 M HN 0.405 nan 8.290 nan 0.000 0.495 153 G N 0.672 109.432 108.800 -0.067 0.000 2.179 153 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.260 153 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.260 153 G C 0.183 175.055 174.900 -0.045 0.000 0.977 153 G CA 0.099 45.170 45.100 -0.049 0.000 0.641 153 G HN 0.672 nan 8.290 nan 0.000 0.533 154 A N 0.070 122.858 122.820 -0.054 0.000 2.388 154 A HA 0.613 4.933 4.320 -0.000 0.000 0.257 154 A C 0.473 178.021 177.584 -0.061 0.000 1.095 154 A CA 0.504 52.508 52.037 -0.055 0.000 0.791 154 A CB 0.484 19.446 19.000 -0.062 0.000 1.029 154 A HN 0.656 nan 8.150 nan 0.000 0.489 155 E N 2.148 122.306 120.200 -0.069 0.000 2.194 155 E HA 0.430 4.780 4.350 -0.000 0.000 0.284 155 E C -1.262 175.267 176.600 -0.118 0.000 1.035 155 E CA -0.392 55.958 56.400 -0.083 0.000 0.836 155 E CB 0.786 30.434 29.700 -0.086 0.000 1.070 155 E HN 0.363 nan 8.360 nan 0.000 0.401 156 V N 6.958 126.812 119.914 -0.100 0.000 2.394 156 V HA 0.295 4.415 4.120 -0.000 0.000 0.282 156 V C 0.156 176.165 176.094 -0.143 0.000 1.031 156 V CA -0.529 61.702 62.300 -0.115 0.000 0.881 156 V CB 1.149 32.934 31.823 -0.064 0.000 0.982 156 V HN 0.633 nan 8.190 nan 0.000 0.451 157 I N 7.590 128.025 120.570 -0.224 0.000 2.328 157 I HA 0.366 4.536 4.170 -0.000 0.000 0.287 157 I C -2.449 173.590 176.117 -0.130 0.000 1.012 157 I CA -1.992 59.181 61.300 -0.210 0.000 1.195 157 I CB 1.915 39.669 38.000 -0.408 0.000 1.350 157 I HN 0.418 nan 8.210 nan 0.000 0.464 158 P HA 0.172 nan 4.420 nan 0.000 0.281 158 P C -0.546 176.579 177.300 -0.292 0.000 1.252 158 P CA -0.283 62.695 63.100 -0.203 0.000 0.778 158 P CB 1.105 32.649 31.700 -0.259 0.000 0.895 159 V N 5.028 124.829 119.914 -0.187 0.000 2.348 159 V HA 0.116 4.236 4.120 -0.000 0.000 0.270 159 V C 1.244 177.256 176.094 -0.138 0.000 1.037 159 V CA -0.149 62.095 62.300 -0.094 0.000 0.872 159 V CB 0.351 32.195 31.823 0.035 0.000 1.002 159 V HN 0.643 nan 8.190 nan 0.000 0.464 160 H N 1.598 120.697 119.070 0.048 0.000 2.562 160 H HA 0.091 4.647 4.556 -0.000 0.000 0.267 160 H C 1.545 176.890 175.328 0.027 0.000 0.959 160 H CA 0.690 56.757 56.048 0.033 0.000 1.204 160 H CB 0.589 30.368 29.762 0.028 0.000 1.430 160 H HN 0.696 nan 8.280 nan 0.000 0.545 161 S N -0.263 115.520 115.700 0.138 0.000 2.641 161 S HA 0.404 4.874 4.470 -0.000 0.000 0.261 161 S C 1.262 175.897 174.600 0.057 0.000 1.257 161 S CA 0.049 58.300 58.200 0.085 0.000 0.983 161 S CB 1.506 64.743 63.200 0.062 0.000 0.990 161 S HN 0.579 nan 8.310 nan 0.000 0.572 162 G N 1.222 110.046 108.800 0.040 0.000 2.596 162 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.295 162 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.295 162 G C 0.931 175.848 174.900 0.027 0.000 1.240 162 G CA 1.173 46.289 45.100 0.027 0.000 0.985 162 G HN 2.019 nan 8.290 nan 0.000 0.555 163 S N 0.397 116.109 115.700 0.020 0.000 2.561 163 S HA 0.401 4.871 4.470 -0.000 0.000 0.225 163 S C 1.807 176.423 174.600 0.026 0.000 0.977 163 S CA 1.474 59.686 58.200 0.019 0.000 0.926 163 S CB -0.205 63.001 63.200 0.010 0.000 0.769 163 S HN 2.633 nan 8.310 nan 0.000 0.533 164 A N 0.769 123.607 122.820 0.030 0.000 2.791 164 A HA -0.106 4.214 4.320 -0.000 0.000 0.292 164 A C 0.738 178.332 177.584 0.018 0.000 1.487 164 A CA 0.998 53.053 52.037 0.030 0.000 0.760 164 A CB -2.578 16.453 19.000 0.053 0.000 1.031 164 A HN 1.299 nan 8.150 nan 0.000 0.503 165 T N -4.722 109.839 114.554 0.012 0.000 2.724 165 T HA 0.657 5.007 4.350 -0.000 0.000 0.274 165 T C 1.015 175.717 174.700 0.003 0.000 0.984 165 T CA -0.114 61.990 62.100 0.008 0.000 1.024 165 T CB 0.508 69.379 68.868 0.006 0.000 1.320 165 T HN 1.132 nan 8.240 nan 0.000 0.555 166 L N 1.654 122.876 121.223 -0.002 0.000 2.021 166 L HA -0.027 4.313 4.340 -0.000 0.000 0.215 166 L C 3.074 179.932 176.870 -0.020 0.000 1.074 166 L CA 3.276 58.112 54.840 -0.007 0.000 0.760 166 L CB -1.590 40.458 42.059 -0.017 0.000 0.889 166 L HN 1.048 nan 8.230 nan 0.000 0.433 167 K N -0.798 119.581 120.400 -0.035 0.000 2.044 167 K HA -0.336 3.984 4.320 -0.000 0.000 0.224 167 K C 1.861 178.448 176.600 -0.022 0.000 1.056 167 K CA 2.563 58.826 56.287 -0.039 0.000 0.962 167 K CB -1.842 30.641 32.500 -0.030 0.000 0.730 167 K HN 0.623 nan 8.250 nan 0.000 0.453 168 D N -0.744 119.649 120.400 -0.011 0.000 2.149 168 D HA 0.168 4.807 4.640 -0.000 0.000 0.201 168 D C 2.287 178.578 176.300 -0.015 0.000 0.972 168 D CA 1.414 55.409 54.000 -0.008 0.000 0.835 168 D CB -0.359 40.444 40.800 0.005 0.000 0.966 168 D HN 0.575 nan 8.370 nan 0.000 0.476 169 A N 0.466 123.291 122.820 0.008 0.000 1.865 169 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 169 A C 2.441 180.016 177.584 -0.015 0.000 1.191 169 A CA 1.738 53.798 52.037 0.039 0.000 0.623 169 A CB -1.280 17.767 19.000 0.078 0.000 0.826 169 A HN 0.453 nan 8.150 nan 0.000 0.444 170 C N 0.270 119.573 119.300 0.005 0.000 2.422 170 C HA -0.090 4.370 4.460 -0.000 0.000 0.279 170 C C 2.355 177.335 174.990 -0.016 0.000 1.305 170 C CA 1.438 60.472 59.018 0.026 0.000 1.757 170 C CB -1.612 26.143 27.740 0.025 0.000 1.962 170 C HN 0.623 nan 8.230 nan 0.000 0.499 171 N N 0.750 119.427 118.700 -0.037 0.000 2.396 171 N HA -0.080 4.659 4.740 -0.000 0.000 0.180 171 N C 1.640 177.067 175.510 -0.139 0.000 1.028 171 N CA 1.133 54.155 53.050 -0.046 0.000 0.893 171 N CB -0.476 38.000 38.487 -0.018 0.000 0.967 171 N HN 0.693 nan 8.380 nan 0.000 0.440 172 E N 1.053 121.115 120.200 -0.230 0.000 2.170 172 E HA 0.158 4.508 4.350 -0.000 0.000 0.191 172 E C 1.763 177.956 176.600 -0.678 0.000 0.981 172 E CA 0.578 56.747 56.400 -0.384 0.000 0.830 172 E CB -0.110 29.362 29.700 -0.379 0.000 0.775 172 E HN 0.254 nan 8.360 nan 0.000 0.470 173 A N 0.450 122.853 122.820 -0.695 0.000 1.933 173 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 173 A C 2.168 179.423 177.584 -0.549 0.000 1.175 173 A CA 1.071 52.694 52.037 -0.689 0.000 0.628 173 A CB -0.587 18.180 19.000 -0.388 0.000 0.814 173 A HN 0.335 nan 8.150 nan 0.000 0.444 174 L N -1.101 119.895 121.223 -0.378 0.000 2.056 174 L HA -0.190 4.149 4.340 -0.000 0.000 0.207 174 L C 3.364 180.199 176.870 -0.058 0.000 1.078 174 L CA 1.317 56.048 54.840 -0.181 0.000 0.749 174 L CB -0.533 41.504 42.059 -0.037 0.000 0.901 174 L HN 0.530 nan 8.230 nan 0.000 0.433 175 R N -0.201 120.239 120.500 -0.101 0.000 2.115 175 R HA -0.219 4.121 4.340 -0.000 0.000 0.230 175 R C 1.823 178.110 176.300 -0.021 0.000 1.111 175 R CA 1.821 57.891 56.100 -0.049 0.000 0.976 175 R CB -1.392 28.869 30.300 -0.065 0.000 0.870 175 R HN 0.439 nan 8.270 nan 0.000 0.445 176 D N -0.974 119.386 120.400 -0.066 0.000 2.097 176 D HA -0.171 4.469 4.640 -0.000 0.000 0.197 176 D C 1.800 178.183 176.300 0.139 0.000 0.984 176 D CA 1.145 55.167 54.000 0.036 0.000 0.826 176 D CB -0.389 40.452 40.800 0.069 0.000 0.973 176 D HN 0.580 nan 8.370 nan 0.000 0.460 177 W N 1.967 123.204 121.300 -0.104 0.000 2.374 177 W HA -0.149 4.511 4.660 -0.000 0.000 0.288 177 W C 2.711 179.302 176.519 0.119 0.000 1.218 177 W CA 2.434 59.770 57.345 -0.014 0.000 1.245 177 W CB -0.742 28.648 29.460 -0.116 0.000 1.126 177 W HN 0.103 nan 8.180 nan 0.000 0.545 178 S N -1.157 114.627 115.700 0.140 0.000 2.382 178 S HA -0.082 4.388 4.470 -0.000 0.000 0.228 178 S C 2.033 176.711 174.600 0.129 0.000 1.027 178 S CA 1.364 59.610 58.200 0.076 0.000 0.991 178 S CB -1.199 62.022 63.200 0.036 0.000 0.823 178 S HN 0.255 nan 8.310 nan 0.000 0.469 179 G N 0.700 109.547 108.800 0.077 0.000 2.880 179 G HA2 0.209 4.168 3.960 -0.000 0.000 0.209 179 G HA3 0.209 4.168 3.960 -0.000 0.000 0.209 179 G C 1.147 176.016 174.900 -0.052 0.000 1.157 179 G CA 0.509 45.620 45.100 0.018 0.000 0.779 179 G HN 0.773 nan 8.290 nan 0.000 0.539 180 S N -0.732 114.965 115.700 -0.005 0.000 2.787 180 S HA 0.066 4.535 4.470 -0.000 0.000 0.255 180 S C 1.708 176.297 174.600 -0.019 0.000 1.051 180 S CA 0.160 58.349 58.200 -0.019 0.000 1.124 180 S CB -0.579 62.678 63.200 0.095 0.000 1.104 180 S HN 0.479 nan 8.310 nan 0.000 0.623 181 Y N 2.468 122.739 120.300 -0.049 0.000 2.271 181 Y HA -0.092 4.458 4.550 -0.001 0.000 0.284 181 Y C 1.747 177.665 175.900 0.030 0.000 1.189 181 Y CA 1.479 59.502 58.100 -0.129 0.000 1.229 181 Y CB -0.832 37.183 38.460 -0.742 0.000 0.973 181 Y HN 0.198 nan 8.280 nan 0.000 0.537 182 E N 0.302 120.258 120.200 -0.405 0.000 2.204 182 E HA -0.125 4.225 4.350 -0.000 0.000 0.195 182 E C 1.784 178.389 176.600 0.009 0.000 0.990 182 E CA 2.007 58.316 56.400 -0.151 0.000 0.821 182 E CB -0.220 29.352 29.700 -0.213 0.000 0.750 182 E HN 0.820 nan 8.360 nan 0.000 0.477 183 T N -3.559 111.019 114.554 0.039 0.000 3.004 183 T HA 0.527 4.876 4.350 -0.000 0.000 0.266 183 T C 0.384 175.181 174.700 0.161 0.000 0.986 183 T CA 0.016 62.168 62.100 0.086 0.000 0.902 183 T CB 0.724 69.620 68.868 0.046 0.000 1.118 183 T HN 0.089 nan 8.240 nan 0.000 0.522 184 A N 1.226 124.199 122.820 0.254 0.000 2.374 184 A HA 0.731 5.051 4.320 -0.000 0.000 0.317 184 A C -1.258 176.629 177.584 0.505 0.000 1.094 184 A CA -0.745 51.485 52.037 0.323 0.000 0.765 184 A CB 1.093 20.287 19.000 0.323 0.000 1.268 184 A HN 0.547 nan 8.150 nan 0.000 0.438 185 H N 0.799 120.034 119.070 0.276 0.000 2.466 185 H HA 0.519 5.075 4.556 -0.001 0.000 0.338 185 H C -1.675 173.643 175.328 -0.018 0.000 1.091 185 H CA -0.636 55.559 56.048 0.244 0.000 1.207 185 H CB 0.840 30.710 29.762 0.180 0.000 1.466 185 H HN 0.541 nan 8.280 nan 0.000 0.493 186 Y N 6.031 125.512 120.300 -1.366 0.000 2.452 186 Y HA 0.179 4.729 4.550 -0.000 0.000 0.348 186 Y C -0.478 174.793 175.900 -1.048 0.000 0.985 186 Y CA -1.008 56.315 58.100 -1.295 0.000 1.214 186 Y CB 0.208 37.495 38.460 -1.956 0.000 1.136 186 Y HN 0.748 nan 8.280 nan 0.000 0.523 187 M N 8.883 128.159 119.600 -0.539 0.000 2.206 187 M HA 0.284 4.764 4.480 -0.000 0.000 0.353 187 M C -1.482 174.637 176.300 -0.301 0.000 1.242 187 M CA -0.386 54.760 55.300 -0.256 0.000 1.179 187 M CB -0.022 32.609 32.600 0.053 0.000 1.374 187 M HN 0.695 nan 8.290 nan 0.000 0.427 188 L N 3.536 124.405 121.223 -0.590 0.000 2.417 188 L HA 0.382 4.721 4.340 -0.000 0.000 0.268 188 L C 1.211 177.809 176.870 -0.454 0.000 1.158 188 L CA 0.072 54.500 54.840 -0.687 0.000 0.819 188 L CB 1.260 42.661 42.059 -1.097 0.000 1.112 188 L HN 0.872 nan 8.230 nan 0.000 0.458 189 G N 1.347 109.712 108.800 -0.726 0.000 3.042 189 G HA2 0.097 4.056 3.960 -0.000 0.000 0.212 189 G HA3 0.097 4.056 3.960 -0.000 0.000 0.212 189 G C 0.289 174.891 174.900 -0.496 0.000 1.166 189 G CA 0.419 44.844 45.100 -1.125 0.000 0.767 189 G HN 0.570 nan 8.290 nan 0.000 0.546 190 T N -1.930 112.438 114.554 -0.310 0.000 2.739 190 T HA 0.503 4.853 4.350 -0.000 0.000 0.303 190 T C -0.705 173.912 174.700 -0.138 0.000 1.389 190 T CA 0.251 62.221 62.100 -0.217 0.000 1.001 190 T CB 1.071 69.729 68.868 -0.350 0.000 1.436 190 T HN 0.240 nan 8.240 nan 0.000 0.500 191 A N 1.205 123.967 122.820 -0.098 0.000 3.033 191 A HA 0.717 5.037 4.320 -0.000 0.000 0.250 191 A C 0.543 178.104 177.584 -0.039 0.000 1.633 191 A CA 0.475 52.479 52.037 -0.055 0.000 1.290 191 A CB -1.520 17.457 19.000 -0.039 0.000 1.048 191 A HN 1.179 nan 8.150 nan 0.000 0.648 192 A N -0.880 121.919 122.820 -0.034 0.000 2.533 192 A HA 0.962 5.281 4.320 -0.000 0.000 0.293 192 A C 0.391 177.881 177.584 -0.157 0.000 1.228 192 A CA -0.084 51.980 52.037 0.045 0.000 0.689 192 A CB 0.311 19.477 19.000 0.277 0.000 1.303 192 A HN 2.289 nan 8.150 nan 0.000 0.444 193 G N -1.279 107.327 108.800 -0.323 0.000 2.660 193 G HA2 0.124 4.083 3.960 -0.000 0.000 0.247 193 G HA3 0.124 4.083 3.960 -0.000 0.000 0.247 193 G C -3.187 171.556 174.900 -0.261 0.000 1.328 193 G CA -0.265 44.362 45.100 -0.788 0.000 0.884 193 G HN 0.968 nan 8.290 nan 0.000 0.531 194 P HA 0.285 nan 4.420 nan 0.000 0.274 194 P C -0.133 177.235 177.300 0.113 0.000 1.231 194 P CA -0.080 63.034 63.100 0.023 0.000 0.790 194 P CB 0.660 32.394 31.700 0.056 0.000 0.951 195 H N 4.510 123.561 119.070 -0.031 0.000 2.972 195 H HA 0.021 4.577 4.556 -0.001 0.000 0.343 195 H C -1.417 173.866 175.328 -0.075 0.000 1.054 195 H CA -0.541 55.465 56.048 -0.070 0.000 1.412 195 H CB 0.245 29.919 29.762 -0.147 0.000 1.385 195 H HN 0.257 nan 8.280 nan 0.000 0.600 196 P HA -0.006 nan 4.420 nan 0.000 0.258 196 P C 0.219 177.176 177.300 -0.572 0.000 1.416 196 P CA 0.318 62.788 63.100 -1.050 0.000 0.927 196 P CB -0.089 30.979 31.700 -1.053 0.000 1.444 197 Y N 1.127 121.244 120.300 -0.305 0.000 2.224 197 Y HA -0.077 4.472 4.550 -0.000 0.000 0.289 197 Y C -0.260 175.512 175.900 -0.213 0.000 1.146 197 Y CA 1.664 59.598 58.100 -0.276 0.000 1.182 197 Y CB -2.305 36.000 38.460 -0.258 0.000 0.983 197 Y HN 0.182 nan 8.280 nan 0.000 0.524 198 P HA -0.118 nan 4.420 nan 0.000 0.217 198 P C 1.461 178.775 177.300 0.023 0.000 1.150 198 P CA 2.125 65.251 63.100 0.043 0.000 0.832 198 P CB 0.011 31.799 31.700 0.146 0.000 0.787 199 T N -0.414 114.158 114.554 0.030 0.000 2.639 199 T HA -0.095 4.255 4.350 -0.000 0.000 0.261 199 T C 1.739 176.225 174.700 -0.356 0.000 1.053 199 T CA 1.104 63.174 62.100 -0.050 0.000 1.158 199 T CB -1.036 67.819 68.868 -0.022 0.000 0.863 199 T HN 0.015 nan 8.240 nan 0.000 0.413 200 I N 1.124 121.246 120.570 -0.746 0.000 2.121 200 I HA -0.253 3.916 4.170 -0.000 0.000 0.243 200 I C 2.504 178.224 176.117 -0.662 0.000 1.047 200 I CA 1.351 61.962 61.300 -1.148 0.000 1.308 200 I CB -0.809 36.458 38.000 -1.223 0.000 1.015 200 I HN 0.088 nan 8.210 nan 0.000 0.410 201 V N 0.651 120.388 119.914 -0.294 0.000 2.343 201 V HA -0.285 3.835 4.120 -0.000 0.000 0.247 201 V C 2.656 178.753 176.094 0.005 0.000 1.051 201 V CA 2.153 64.413 62.300 -0.067 0.000 1.036 201 V CB -0.837 30.980 31.823 -0.010 0.000 0.654 201 V HN 0.434 nan 8.190 nan 0.000 0.451 202 R N 0.138 120.621 120.500 -0.029 0.000 2.070 202 R HA -0.181 4.159 4.340 -0.000 0.000 0.233 202 R C 2.220 178.580 176.300 0.100 0.000 1.137 202 R CA 1.777 57.899 56.100 0.037 0.000 0.945 202 R CB -0.223 30.095 30.300 0.030 0.000 0.845 202 R HN 0.451 nan 8.270 nan 0.000 0.430 203 E N 0.054 120.286 120.200 0.054 0.000 2.268 203 E HA -0.135 4.215 4.350 -0.000 0.000 0.195 203 E C 1.479 178.353 176.600 0.457 0.000 0.995 203 E CA 0.641 57.163 56.400 0.205 0.000 0.836 203 E CB -0.073 29.779 29.700 0.254 0.000 0.763 203 E HN 0.348 nan 8.360 nan 0.000 0.491 204 F N 0.413 120.523 119.950 0.267 0.000 2.802 204 F HA 0.053 4.580 4.527 -0.000 0.000 0.300 204 F C 1.671 177.663 175.800 0.319 0.000 1.168 204 F CA 0.471 58.696 58.000 0.374 0.000 1.433 204 F CB 0.106 39.264 39.000 0.264 0.000 1.115 204 F HN -0.046 nan 8.300 nan 0.000 0.582 205 Q N -0.585 119.437 119.800 0.370 0.000 2.113 205 Q HA 0.118 4.457 4.340 -0.000 0.000 0.225 205 Q C 1.945 178.058 176.000 0.188 0.000 0.786 205 Q CA 0.007 55.962 55.803 0.253 0.000 0.989 205 Q CB 0.513 29.372 28.738 0.201 0.000 1.174 205 Q HN 0.492 nan 8.270 nan 0.000 0.470 206 R N 0.330 120.955 120.500 0.208 0.000 2.240 206 R HA 0.035 4.375 4.340 -0.000 0.000 0.203 206 R C 1.884 178.244 176.300 0.101 0.000 1.011 206 R CA 0.572 56.759 56.100 0.145 0.000 1.007 206 R CB -0.302 30.084 30.300 0.144 0.000 0.911 206 R HN 0.033 nan 8.270 nan 0.000 0.468 207 M N 0.809 120.469 119.600 0.101 0.000 2.267 207 M HA -0.077 4.402 4.480 -0.000 0.000 0.263 207 M C 1.748 178.073 176.300 0.042 0.000 1.063 207 M CA 1.480 56.804 55.300 0.040 0.000 1.090 207 M CB -0.952 31.640 32.600 -0.014 0.000 1.392 207 M HN 0.169 nan 8.290 nan 0.000 0.422 208 I N 1.626 122.239 120.570 0.072 0.000 2.091 208 I HA -0.219 3.951 4.170 -0.000 0.000 0.239 208 I C 2.851 179.024 176.117 0.092 0.000 1.061 208 I CA 1.814 63.161 61.300 0.078 0.000 1.317 208 I CB -1.334 36.718 38.000 0.086 0.000 1.031 208 I HN 0.445 nan 8.210 nan 0.000 0.401 209 G N -0.248 108.615 108.800 0.104 0.000 2.421 209 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.217 209 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.217 209 G C 1.502 176.351 174.900 -0.085 0.000 1.143 209 G CA 0.321 45.498 45.100 0.127 0.000 0.784 209 G HN 0.400 nan 8.290 nan 0.000 0.541 210 E N 0.392 120.549 120.200 -0.072 0.000 2.058 210 E HA -0.140 4.210 4.350 -0.000 0.000 0.194 210 E C 2.383 178.941 176.600 -0.070 0.000 0.997 210 E CA 1.207 57.543 56.400 -0.107 0.000 0.801 210 E CB -0.084 29.586 29.700 -0.050 0.000 0.746 210 E HN 0.532 nan 8.360 nan 0.000 0.450 211 E N -0.162 120.026 120.200 -0.019 0.000 2.051 211 E HA -0.156 4.194 4.350 -0.000 0.000 0.192 211 E C 2.183 178.792 176.600 0.015 0.000 0.991 211 E CA 1.516 57.913 56.400 -0.004 0.000 0.799 211 E CB -0.022 29.683 29.700 0.009 0.000 0.748 211 E HN 0.167 nan 8.360 nan 0.000 0.449 212 T N 1.053 115.644 114.554 0.062 0.000 2.720 212 T HA -0.202 4.148 4.350 -0.000 0.000 0.268 212 T C 1.794 176.591 174.700 0.162 0.000 1.037 212 T CA 1.460 63.637 62.100 0.128 0.000 1.144 212 T CB -0.128 68.901 68.868 0.269 0.000 0.864 212 T HN 0.126 nan 8.240 nan 0.000 0.444 213 K N 1.058 121.535 120.400 0.128 0.000 2.009 213 K HA -0.083 4.237 4.320 -0.000 0.000 0.210 213 K C 2.542 179.155 176.600 0.021 0.000 1.049 213 K CA 1.400 57.727 56.287 0.068 0.000 0.929 213 K CB -0.393 31.922 32.500 -0.310 0.000 0.714 213 K HN 0.263 nan 8.250 nan 0.000 0.440 214 A N 1.012 123.818 122.820 -0.022 0.000 1.940 214 A HA -0.236 4.084 4.320 -0.000 0.000 0.219 214 A C 2.054 179.627 177.584 -0.018 0.000 1.176 214 A CA 1.715 53.740 52.037 -0.019 0.000 0.631 214 A CB -0.546 18.440 19.000 -0.024 0.000 0.814 214 A HN 0.529 nan 8.150 nan 0.000 0.446 215 Q N -1.323 118.463 119.800 -0.023 0.000 2.046 215 Q HA -0.079 4.260 4.340 -0.000 0.000 0.200 215 Q C 2.078 178.011 176.000 -0.111 0.000 0.975 215 Q CA 1.415 57.184 55.803 -0.055 0.000 0.836 215 Q CB -0.257 28.448 28.738 -0.055 0.000 0.896 215 Q HN 0.696 nan 8.270 nan 0.000 0.428 216 I N 0.500 121.000 120.570 -0.118 0.000 2.361 216 I HA -0.255 3.915 4.170 -0.000 0.000 0.251 216 I C 1.795 177.859 176.117 -0.089 0.000 1.133 216 I CA 1.041 62.228 61.300 -0.188 0.000 1.413 216 I CB 0.082 37.997 38.000 -0.142 0.000 1.073 216 I HN 0.161 nan 8.210 nan 0.000 0.424 217 L N -0.046 121.161 121.223 -0.027 0.000 2.027 217 L HA -0.224 4.116 4.340 -0.000 0.000 0.206 217 L C 2.197 179.059 176.870 -0.013 0.000 1.074 217 L CA 1.932 56.770 54.840 -0.004 0.000 0.745 217 L CB -0.742 41.323 42.059 0.010 0.000 0.898 217 L HN 0.297 nan 8.230 nan 0.000 0.433 218 D N 0.004 120.390 120.400 -0.022 0.000 2.144 218 D HA -0.179 4.461 4.640 -0.000 0.000 0.200 218 D C 2.090 178.384 176.300 -0.009 0.000 0.978 218 D CA 1.338 55.330 54.000 -0.013 0.000 0.833 218 D CB 0.215 41.007 40.800 -0.014 0.000 0.961 218 D HN 0.124 nan 8.370 nan 0.000 0.470 219 K N -0.740 119.641 120.400 -0.032 0.000 2.262 219 K HA 0.072 4.392 4.320 -0.000 0.000 0.200 219 K C 1.305 177.925 176.600 0.033 0.000 1.049 219 K CA 0.666 56.954 56.287 0.002 0.000 0.979 219 K CB 0.448 32.929 32.500 -0.031 0.000 0.773 219 K HN 0.073 nan 8.250 nan 0.000 0.474 220 E N -1.263 118.940 120.200 0.005 0.000 2.536 220 E HA 0.091 4.440 4.350 -0.000 0.000 0.220 220 E C 0.814 177.429 176.600 0.025 0.000 0.876 220 E CA 0.599 57.020 56.400 0.036 0.000 1.190 220 E CB 1.559 31.286 29.700 0.045 0.000 1.191 220 E HN 0.317 nan 8.360 nan 0.000 0.557 221 G N 2.865 111.672 108.800 0.012 0.000 2.143 221 G HA2 -0.306 3.653 3.960 -0.000 0.000 0.249 221 G HA3 -0.306 3.653 3.960 -0.000 0.000 0.249 221 G C 0.331 175.242 174.900 0.018 0.000 0.981 221 G CA 0.840 45.949 45.100 0.015 0.000 0.665 221 G HN 0.331 nan 8.290 nan 0.000 0.528 222 R N -1.411 119.101 120.500 0.020 0.000 2.733 222 R HA 0.740 5.080 4.340 -0.000 0.000 0.272 222 R C -0.639 175.681 176.300 0.034 0.000 1.029 222 R CA -1.219 54.897 56.100 0.027 0.000 0.888 222 R CB 0.626 30.940 30.300 0.023 0.000 1.251 222 R HN 0.171 nan 8.270 nan 0.000 0.464 223 L N 0.740 121.993 121.223 0.050 0.000 2.456 223 L HA 0.484 4.824 4.340 -0.000 0.000 0.257 223 L C -1.960 174.908 176.870 -0.002 0.000 1.162 223 L CA -2.246 52.637 54.840 0.071 0.000 0.808 223 L CB 0.755 42.886 42.059 0.120 0.000 1.136 223 L HN 0.488 nan 8.230 nan 0.000 0.466 224 P HA 0.085 nan 4.420 nan 0.000 0.274 224 P C -0.418 176.814 177.300 -0.113 0.000 1.231 224 P CA -0.344 62.689 63.100 -0.111 0.000 0.790 224 P CB 0.632 32.187 31.700 -0.241 0.000 0.951 225 D N 0.154 120.509 120.400 -0.076 0.000 2.224 225 D HA 0.100 4.739 4.640 -0.000 0.000 0.205 225 D C 0.461 176.699 176.300 -0.103 0.000 0.965 225 D CA 1.192 55.151 54.000 -0.069 0.000 0.852 225 D CB 0.278 41.053 40.800 -0.041 0.000 0.947 225 D HN 0.410 nan 8.370 nan 0.000 0.494 226 A N -0.023 122.722 122.820 -0.125 0.000 2.594 226 A HA 0.472 4.792 4.320 -0.000 0.000 0.296 226 A C -1.143 176.347 177.584 -0.156 0.000 1.056 226 A CA -0.768 51.179 52.037 -0.150 0.000 0.693 226 A CB 1.375 20.317 19.000 -0.096 0.000 1.278 226 A HN -0.037 nan 8.150 nan 0.000 0.408 227 V N -0.340 119.466 119.914 -0.179 0.000 2.495 227 V HA 0.911 5.031 4.120 -0.000 0.000 0.298 227 V C -0.669 175.470 176.094 0.075 0.000 1.031 227 V CA -0.631 61.618 62.300 -0.086 0.000 0.871 227 V CB 1.031 32.761 31.823 -0.155 0.000 0.988 227 V HN 0.705 nan 8.190 nan 0.000 0.432 228 I N 4.247 124.886 120.570 0.116 0.000 2.499 228 I HA 0.900 5.070 4.170 -0.000 0.000 0.288 228 I C 0.079 176.265 176.117 0.116 0.000 1.048 228 I CA -0.654 60.728 61.300 0.137 0.000 1.062 228 I CB 1.980 40.045 38.000 0.108 0.000 1.238 228 I HN 1.004 nan 8.210 nan 0.000 0.426 229 A N 4.323 127.198 122.820 0.093 0.000 2.520 229 A HA 0.710 5.030 4.320 -0.000 0.000 0.298 229 A C -0.455 177.091 177.584 -0.063 0.000 1.051 229 A CA -0.700 51.316 52.037 -0.035 0.000 0.690 229 A CB 1.225 20.106 19.000 -0.199 0.000 1.281 229 A HN 0.940 nan 8.150 nan 0.000 0.402 230 C N 0.797 120.054 119.300 -0.072 0.000 2.604 230 C HA 0.778 5.237 4.460 -0.000 0.000 0.396 230 C C 0.070 174.962 174.990 -0.164 0.000 1.282 230 C CA -0.536 58.433 59.018 -0.082 0.000 2.292 230 C CB -0.298 27.408 27.740 -0.058 0.000 2.633 230 C HN 0.707 nan 8.230 nan 0.000 0.620 231 V N 4.127 123.946 119.914 -0.159 0.000 2.443 231 V HA 0.645 4.765 4.120 -0.000 0.000 0.293 231 V C 0.777 176.774 176.094 -0.162 0.000 1.021 231 V CA 0.628 62.804 62.300 -0.206 0.000 0.848 231 V CB 0.767 32.460 31.823 -0.217 0.000 0.998 231 V HN 1.300 nan 8.190 nan 0.000 0.424 232 G N 3.346 112.047 108.800 -0.165 0.000 2.606 232 G HA2 0.324 4.283 3.960 -0.000 0.000 0.213 232 G HA3 0.324 4.283 3.960 -0.000 0.000 0.213 232 G C 1.253 176.049 174.900 -0.173 0.000 2.020 232 G CA 0.609 45.637 45.100 -0.120 0.000 0.814 232 G HN 0.843 nan 8.290 nan 0.000 0.685 233 G N -0.688 107.825 108.800 -0.478 0.000 2.712 233 G HA2 0.369 4.329 3.960 -0.000 0.000 0.212 233 G HA3 0.369 4.329 3.960 -0.000 0.000 0.212 233 G C 1.168 175.917 174.900 -0.251 0.000 1.142 233 G CA 0.970 45.672 45.100 -0.665 0.000 0.789 233 G HN 1.854 nan 8.290 nan 0.000 0.535 234 G N -0.299 108.372 108.800 -0.214 0.000 2.168 234 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.197 234 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.197 234 G C 1.505 176.412 174.900 0.011 0.000 0.997 234 G CA 1.029 46.048 45.100 -0.135 0.000 0.658 234 G HN 1.146 nan 8.290 nan 0.000 0.513 235 S N 1.329 116.999 115.700 -0.050 0.000 2.355 235 S HA -0.157 4.312 4.470 -0.000 0.000 0.222 235 S C 2.242 176.801 174.600 -0.069 0.000 1.031 235 S CA 1.665 59.867 58.200 0.004 0.000 0.993 235 S CB -0.610 62.639 63.200 0.082 0.000 0.859 235 S HN 0.990 nan 8.310 nan 0.000 0.453 236 N N 3.309 121.830 118.700 -0.299 0.000 2.120 236 N HA -0.128 4.611 4.740 -0.000 0.000 0.188 236 N C 1.955 177.267 175.510 -0.330 0.000 1.024 236 N CA 1.546 54.273 53.050 -0.537 0.000 0.852 236 N CB -0.706 37.119 38.487 -1.104 0.000 1.003 236 N HN 0.555 nan 8.380 nan 0.000 0.424 237 A N 1.347 123.949 122.820 -0.365 0.000 1.873 237 A HA -0.043 4.277 4.320 -0.000 0.000 0.215 237 A C 2.297 179.473 177.584 -0.680 0.000 1.186 237 A CA 1.062 52.730 52.037 -0.616 0.000 0.616 237 A CB -0.735 17.800 19.000 -0.775 0.000 0.823 237 A HN 0.301 nan 8.150 nan 0.000 0.442 238 I N 0.282 120.707 120.570 -0.241 0.000 2.361 238 I HA -0.125 4.045 4.170 -0.000 0.000 0.251 238 I C 2.299 178.399 176.117 -0.030 0.000 1.133 238 I CA 1.419 62.636 61.300 -0.139 0.000 1.413 238 I CB -0.528 37.389 38.000 -0.139 0.000 1.073 238 I HN 0.245 nan 8.210 nan 0.000 0.424 239 G N -0.142 108.641 108.800 -0.028 0.000 2.422 239 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.218 239 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.218 239 G C 1.591 176.541 174.900 0.083 0.000 1.140 239 G CA 1.050 46.180 45.100 0.050 0.000 0.775 239 G HN 0.397 nan 8.290 nan 0.000 0.545 240 M N -0.241 119.388 119.600 0.048 0.000 2.193 240 M HA 0.296 4.776 4.480 -0.000 0.000 0.265 240 M C 1.821 178.376 176.300 0.425 0.000 1.071 240 M CA 0.956 56.372 55.300 0.193 0.000 1.140 240 M CB -0.379 32.295 32.600 0.124 0.000 1.369 240 M HN 0.070 nan 8.290 nan 0.000 0.423 241 F N 0.496 120.563 119.950 0.195 0.000 2.325 241 F HA 0.205 4.732 4.527 -0.000 0.000 0.299 241 F C 2.473 178.409 175.800 0.227 0.000 1.090 241 F CA 0.528 58.667 58.000 0.232 0.000 1.392 241 F CB -1.913 37.178 39.000 0.151 0.000 1.053 241 F HN 0.278 nan 8.300 nan 0.000 0.521 242 A N 0.343 123.367 122.820 0.340 0.000 1.865 242 A HA -0.241 4.078 4.320 -0.000 0.000 0.217 242 A C 1.858 179.522 177.584 0.133 0.000 1.191 242 A CA 2.146 54.314 52.037 0.218 0.000 0.623 242 A CB -1.138 17.951 19.000 0.148 0.000 0.826 242 A HN 0.287 nan 8.150 nan 0.000 0.444 243 D N -1.783 118.630 120.400 0.023 0.000 2.351 243 D HA -0.048 4.592 4.640 -0.000 0.000 0.216 243 D C 0.853 177.002 176.300 -0.252 0.000 0.968 243 D CA 0.886 54.787 54.000 -0.165 0.000 0.899 243 D CB -0.160 40.440 40.800 -0.333 0.000 0.907 243 D HN 0.527 nan 8.370 nan 0.000 0.514 244 F N -0.553 119.450 119.950 0.089 0.000 2.721 244 F HA 0.291 4.818 4.527 -0.000 0.000 0.301 244 F C 1.688 177.507 175.800 0.031 0.000 1.096 244 F CA -0.247 57.784 58.000 0.051 0.000 1.308 244 F CB 0.011 39.035 39.000 0.041 0.000 1.086 244 F HN -0.055 nan 8.300 nan 0.000 0.587 245 I N 0.609 121.303 120.570 0.207 0.000 2.145 245 I HA -0.406 3.763 4.170 -0.000 0.000 0.244 245 I C 1.505 177.685 176.117 0.105 0.000 1.075 245 I CA 1.893 63.276 61.300 0.139 0.000 1.332 245 I CB -0.447 37.644 38.000 0.152 0.000 1.033 245 I HN 0.226 nan 8.210 nan 0.000 0.410 246 N N 0.033 118.792 118.700 0.099 0.000 2.521 246 N HA -0.058 4.682 4.740 -0.000 0.000 0.188 246 N C -0.349 175.206 175.510 0.075 0.000 1.146 246 N CA 0.103 53.199 53.050 0.076 0.000 0.893 246 N CB 0.125 38.649 38.487 0.062 0.000 0.975 246 N HN 0.289 nan 8.380 nan 0.000 0.451 247 D N 0.843 121.306 120.400 0.106 0.000 2.468 247 D HA 0.005 4.645 4.640 -0.000 0.000 0.218 247 D C 1.220 177.565 176.300 0.076 0.000 1.155 247 D CA 0.161 54.226 54.000 0.108 0.000 0.924 247 D CB 1.122 42.035 40.800 0.188 0.000 1.029 247 D HN 0.267 nan 8.370 nan 0.000 0.515 248 T N -1.712 112.869 114.554 0.046 0.000 2.977 248 T HA -0.187 4.163 4.350 -0.000 0.000 0.271 248 T C 1.772 176.473 174.700 0.002 0.000 1.105 248 T CA 1.034 63.146 62.100 0.021 0.000 1.116 248 T CB -0.028 68.850 68.868 0.017 0.000 0.878 248 T HN 0.238 nan 8.240 nan 0.000 0.509 249 S N 0.211 115.916 115.700 0.009 0.000 2.558 249 S HA 0.228 4.697 4.470 -0.000 0.000 0.217 249 S C 0.577 175.157 174.600 -0.032 0.000 0.975 249 S CA -0.513 57.682 58.200 -0.008 0.000 0.912 249 S CB -0.367 62.834 63.200 0.002 0.000 0.776 249 S HN 0.354 nan 8.310 nan 0.000 0.526 250 V N 2.782 122.676 119.914 -0.034 0.000 2.408 250 V HA 0.571 4.691 4.120 -0.000 0.000 0.267 250 V C 1.096 177.101 176.094 -0.148 0.000 1.047 250 V CA -0.470 61.768 62.300 -0.103 0.000 0.937 250 V CB 0.411 32.162 31.823 -0.119 0.000 0.999 250 V HN 0.457 nan 8.190 nan 0.000 0.472 251 G N 5.610 114.311 108.800 -0.165 0.000 2.398 251 G HA2 0.466 4.426 3.960 -0.000 0.000 0.246 251 G HA3 0.466 4.426 3.960 -0.000 0.000 0.246 251 G C -0.581 174.137 174.900 -0.303 0.000 1.289 251 G CA -0.364 44.622 45.100 -0.191 0.000 0.869 251 G HN 0.646 nan 8.290 nan 0.000 0.543 252 L N 2.863 123.817 121.223 -0.448 0.000 2.343 252 L HA 0.486 4.825 4.340 -0.000 0.000 0.278 252 L C -0.372 176.080 176.870 -0.697 0.000 0.996 252 L CA -0.502 53.827 54.840 -0.852 0.000 0.831 252 L CB 1.671 42.877 42.059 -1.422 0.000 1.232 252 L HN 0.323 nan 8.230 nan 0.000 0.413 253 I N 2.293 122.657 120.570 -0.344 0.000 2.436 253 I HA 0.499 4.669 4.170 -0.000 0.000 0.289 253 I C 0.431 176.582 176.117 0.057 0.000 1.010 253 I CA -0.437 60.739 61.300 -0.207 0.000 1.098 253 I CB 2.156 40.083 38.000 -0.121 0.000 1.266 253 I HN 0.626 nan 8.210 nan 0.000 0.434 254 G N 5.499 114.205 108.800 -0.156 0.000 2.343 254 G HA2 0.597 4.557 3.960 -0.000 0.000 0.319 254 G HA3 0.597 4.557 3.960 -0.000 0.000 0.319 254 G C -0.928 173.954 174.900 -0.029 0.000 1.126 254 G CA -0.331 44.756 45.100 -0.022 0.000 0.889 254 G HN 0.330 nan 8.290 nan 0.000 0.457 255 V N 2.954 122.861 119.914 -0.011 0.000 2.378 255 V HA 0.364 4.484 4.120 -0.000 0.000 0.288 255 V C -0.092 175.997 176.094 -0.008 0.000 1.016 255 V CA -0.724 61.565 62.300 -0.019 0.000 0.840 255 V CB 1.293 33.123 31.823 0.012 0.000 0.994 255 V HN 0.784 nan 8.190 nan 0.000 0.431 256 E N 5.882 126.086 120.200 0.007 0.000 2.232 256 E HA 0.464 4.814 4.350 -0.000 0.000 0.265 256 E C -2.590 173.996 176.600 -0.023 0.000 1.001 256 E CA -2.061 54.320 56.400 -0.031 0.000 0.870 256 E CB 2.047 31.745 29.700 -0.003 0.000 1.175 256 E HN 0.393 nan 8.360 nan 0.000 0.407 257 P HA 0.085 nan 4.420 nan 0.000 0.282 257 P C 0.051 177.381 177.300 0.049 0.000 1.262 257 P CA -0.086 62.991 63.100 -0.039 0.000 0.773 257 P CB 0.964 32.563 31.700 -0.168 0.000 0.879 258 G N 2.282 111.152 108.800 0.117 0.000 3.042 258 G HA2 0.298 4.258 3.960 -0.000 0.000 0.212 258 G HA3 0.298 4.258 3.960 -0.000 0.000 0.212 258 G C 0.945 175.901 174.900 0.093 0.000 1.166 258 G CA 0.398 45.553 45.100 0.091 0.000 0.767 258 G HN 0.794 nan 8.290 nan 0.000 0.546 259 G N 0.579 109.431 108.800 0.086 0.000 2.652 259 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.318 259 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.318 259 G C 0.391 175.333 174.900 0.071 0.000 1.295 259 G CA 0.614 45.749 45.100 0.059 0.000 0.999 259 G HN 0.668 nan 8.290 nan 0.000 0.548 276 V N 2.982 122.945 119.914 0.083 0.000 2.599 276 V HA 0.455 4.575 4.120 -0.000 0.000 0.300 276 V C 1.015 177.143 176.094 0.056 0.000 1.034 276 V CA 1.272 63.639 62.300 0.112 0.000 1.115 276 V CB 0.687 32.606 31.823 0.161 0.000 0.934 276 V HN 0.871 nan 8.190 nan 0.000 0.485 277 G N 4.145 112.973 108.800 0.046 0.000 2.788 277 G HA2 0.722 4.681 3.960 -0.000 0.000 0.293 277 G HA3 0.722 4.681 3.960 -0.000 0.000 0.293 277 G C -1.356 173.527 174.900 -0.027 0.000 1.392 277 G CA -0.820 44.280 45.100 0.001 0.000 0.810 277 G HN 0.534 nan 8.290 nan 0.000 0.508 278 I N 1.025 121.549 120.570 -0.077 0.000 2.420 278 I HA 0.620 4.790 4.170 -0.000 0.000 0.282 278 I C -0.322 175.765 176.117 -0.050 0.000 1.019 278 I CA -0.511 60.697 61.300 -0.154 0.000 1.130 278 I CB 0.712 38.508 38.000 -0.339 0.000 1.262 278 I HN 0.775 nan 8.210 nan 0.000 0.454 279 Y N 3.954 124.269 120.300 0.025 0.000 2.689 279 Y HA 0.455 5.004 4.550 -0.000 0.000 0.333 279 Y C 0.093 176.128 175.900 0.224 0.000 1.208 279 Y CA -1.442 56.712 58.100 0.091 0.000 1.055 279 Y CB 1.111 39.598 38.460 0.045 0.000 1.304 279 Y HN 0.502 nan 8.280 nan 0.000 0.455 280 F N 1.551 121.522 119.950 0.036 0.000 3.100 280 F HA -0.057 4.470 4.527 -0.000 0.000 0.283 280 F C 1.378 177.246 175.800 0.113 0.000 0.900 280 F CA 2.340 60.382 58.000 0.071 0.000 1.010 280 F CB -0.790 38.258 39.000 0.080 0.000 1.029 280 F HN 2.608 nan 8.300 nan 0.000 0.637 281 G N 0.741 109.632 108.800 0.151 0.000 2.148 281 G HA2 -0.249 3.710 3.960 -0.000 0.000 0.254 281 G HA3 -0.249 3.710 3.960 -0.000 0.000 0.254 281 G C 0.240 175.264 174.900 0.207 0.000 0.981 281 G CA 0.652 45.828 45.100 0.127 0.000 0.670 281 G HN 1.500 nan 8.290 nan 0.000 0.528 282 M N -2.146 117.582 119.600 0.213 0.000 2.520 282 M HA 0.707 5.187 4.480 -0.000 0.000 0.283 282 M C -0.697 175.696 176.300 0.154 0.000 1.237 282 M CA -1.170 54.276 55.300 0.243 0.000 0.885 282 M CB 1.806 34.501 32.600 0.158 0.000 1.727 282 M HN -0.043 nan 8.290 nan 0.000 0.468 283 K N 2.099 122.618 120.400 0.198 0.000 2.284 283 K HA 0.734 5.053 4.320 -0.000 0.000 0.287 283 K C -1.364 175.430 176.600 0.324 0.000 1.081 283 K CA 0.058 56.440 56.287 0.158 0.000 0.910 283 K CB 0.588 33.214 32.500 0.210 0.000 1.088 283 K HN 0.828 nan 8.250 nan 0.000 0.478 284 A N 5.220 128.187 122.820 0.246 0.000 2.610 284 A HA 0.551 4.871 4.320 -0.000 0.000 0.291 284 A C -2.913 174.749 177.584 0.130 0.000 1.086 284 A CA -1.514 50.665 52.037 0.236 0.000 0.677 284 A CB 1.315 20.397 19.000 0.137 0.000 1.278 284 A HN 0.500 nan 8.150 nan 0.000 0.414 285 P HA 0.390 nan 4.420 nan 0.000 0.265 285 P C -0.588 176.700 177.300 -0.020 0.000 1.193 285 P CA 0.542 63.646 63.100 0.007 0.000 0.765 285 P CB 0.384 32.038 31.700 -0.077 0.000 0.823 286 M N 2.071 121.657 119.600 -0.022 0.000 2.575 286 M HA 0.424 4.904 4.480 -0.000 0.000 0.284 286 M C -0.934 175.330 176.300 -0.060 0.000 1.253 286 M CA -0.916 54.348 55.300 -0.059 0.000 0.861 286 M CB 2.016 34.585 32.600 -0.053 0.000 1.733 286 M HN 0.112 nan 8.290 nan 0.000 0.462 287 M N 3.357 122.903 119.600 -0.089 0.000 2.084 287 M HA 0.351 4.831 4.480 -0.000 0.000 0.351 287 M C -0.713 175.551 176.300 -0.061 0.000 1.240 287 M CA 0.061 55.321 55.300 -0.067 0.000 1.083 287 M CB 0.269 32.822 32.600 -0.077 0.000 1.593 287 M HN 0.617 nan 8.290 nan 0.000 0.463 288 Q N 1.266 121.043 119.800 -0.038 0.000 2.575 288 Q HA 0.672 5.012 4.340 -0.000 0.000 0.290 288 Q C -0.666 175.322 176.000 -0.020 0.000 0.963 288 Q CA -1.038 54.745 55.803 -0.033 0.000 0.783 288 Q CB 1.156 29.875 28.738 -0.031 0.000 1.467 288 Q HN 0.594 nan 8.270 nan 0.000 0.402 289 T N -2.063 112.480 114.554 -0.017 0.000 2.732 289 T HA 0.522 4.872 4.350 -0.000 0.000 0.287 289 T C 1.333 176.028 174.700 -0.007 0.000 0.993 289 T CA -0.018 62.076 62.100 -0.011 0.000 0.966 289 T CB 0.751 69.613 68.868 -0.010 0.000 1.047 289 T HN 0.808 nan 8.240 nan 0.000 0.527 290 A N 0.436 123.253 122.820 -0.004 0.000 1.917 290 A HA -0.128 4.192 4.320 -0.000 0.000 0.219 290 A C 2.019 179.602 177.584 -0.002 0.000 1.182 290 A CA 1.892 53.928 52.037 -0.002 0.000 0.633 290 A CB -1.031 17.968 19.000 -0.001 0.000 0.819 290 A HN 0.905 nan 8.150 nan 0.000 0.448 291 D N -1.920 118.478 120.400 -0.003 0.000 2.349 291 D HA 0.229 4.868 4.640 -0.000 0.000 0.215 291 D C 1.327 177.625 176.300 -0.004 0.000 1.016 291 D CA 1.137 55.135 54.000 -0.003 0.000 0.870 291 D CB 0.229 41.027 40.800 -0.003 0.000 0.917 291 D HN 0.652 nan 8.370 nan 0.000 0.524 292 G N 1.084 109.880 108.800 -0.007 0.000 2.141 292 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.231 292 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.231 292 G C 0.083 174.975 174.900 -0.013 0.000 0.984 292 G CA -0.373 44.722 45.100 -0.010 0.000 0.660 292 G HN 0.153 nan 8.290 nan 0.000 0.525 293 Q N 0.867 120.659 119.800 -0.014 0.000 2.279 293 Q HA 0.415 4.755 4.340 -0.000 0.000 0.256 293 Q C 0.928 176.912 176.000 -0.027 0.000 0.937 293 Q CA -0.630 55.163 55.803 -0.017 0.000 0.933 293 Q CB 1.194 29.924 28.738 -0.014 0.000 1.189 293 Q HN 0.397 nan 8.270 nan 0.000 0.417 294 I N 2.289 122.837 120.570 -0.036 0.000 2.742 294 I HA -0.090 4.079 4.170 -0.000 0.000 0.287 294 I C 1.111 177.194 176.117 -0.058 0.000 1.186 294 I CA 0.565 61.831 61.300 -0.057 0.000 1.417 294 I CB -0.818 37.137 38.000 -0.075 0.000 1.377 294 I HN 0.507 nan 8.210 nan 0.000 0.556 295 E N 5.555 125.720 120.200 -0.059 0.000 2.869 295 E HA 0.348 4.698 4.350 -0.000 0.000 0.258 295 E C -0.415 176.149 176.600 -0.061 0.000 1.354 295 E CA -0.664 55.708 56.400 -0.047 0.000 1.065 295 E CB 0.638 30.319 29.700 -0.032 0.000 1.215 295 E HN 0.545 nan 8.360 nan 0.000 0.659 296 E N 0.116 120.294 120.200 -0.036 0.000 2.187 296 E HA 0.318 4.668 4.350 -0.000 0.000 0.268 296 E C -1.306 175.293 176.600 -0.002 0.000 0.896 296 E CA -0.529 55.852 56.400 -0.032 0.000 0.766 296 E CB 1.937 31.631 29.700 -0.009 0.000 1.142 296 E HN 0.202 nan 8.360 nan 0.000 0.408 297 S N 1.734 117.424 115.700 -0.018 0.000 2.584 297 S HA 0.237 4.707 4.470 -0.000 0.000 0.273 297 S C -0.917 173.729 174.600 0.076 0.000 1.311 297 S CA -0.519 57.688 58.200 0.013 0.000 1.034 297 S CB 0.382 63.566 63.200 -0.026 0.000 0.939 297 S HN 0.474 nan 8.310 nan 0.000 0.513 298 Y N 1.060 121.331 120.300 -0.048 0.000 2.446 298 Y HA 0.633 5.182 4.550 -0.000 0.000 0.345 298 Y C -0.257 175.594 175.900 -0.081 0.000 0.984 298 Y CA -0.385 57.679 58.100 -0.060 0.000 1.058 298 Y CB 1.722 40.141 38.460 -0.069 0.000 1.220 298 Y HN 0.698 nan 8.280 nan 0.000 0.455 299 S N 5.531 120.433 115.700 -1.331 0.000 2.550 299 S HA 0.311 4.781 4.470 -0.000 0.000 0.270 299 S C 0.306 174.360 174.600 -0.909 0.000 1.145 299 S CA -0.698 57.006 58.200 -0.827 0.000 0.852 299 S CB 1.046 64.031 63.200 -0.357 0.000 1.119 299 S HN 0.977 nan 8.310 nan 0.000 0.465 300 I N 2.712 123.045 120.570 -0.395 0.000 2.423 300 I HA -0.054 4.115 4.170 -0.000 0.000 0.254 300 I C 0.678 176.697 176.117 -0.163 0.000 1.151 300 I CA 1.442 62.619 61.300 -0.205 0.000 1.421 300 I CB -0.134 37.831 38.000 -0.060 0.000 1.079 300 I HN 0.682 nan 8.210 nan 0.000 0.431 301 S N 0.129 115.751 115.700 -0.129 0.000 2.438 301 S HA 0.565 5.035 4.470 -0.000 0.000 0.316 301 S C 0.846 175.368 174.600 -0.130 0.000 1.084 301 S CA -0.253 57.901 58.200 -0.078 0.000 1.107 301 S CB 1.735 64.943 63.200 0.012 0.000 0.981 301 S HN 0.279 nan 8.310 nan 0.000 0.466 302 A N 4.016 126.778 122.820 -0.096 0.000 1.972 302 A HA 0.133 4.453 4.320 -0.000 0.000 0.219 302 A C 2.098 179.642 177.584 -0.066 0.000 1.169 302 A CA 1.485 53.469 52.037 -0.088 0.000 0.635 302 A CB -1.411 17.562 19.000 -0.046 0.000 0.810 302 A HN 1.163 nan 8.150 nan 0.000 0.446 303 G N -0.697 108.073 108.800 -0.050 0.000 2.535 303 G HA2 -0.027 3.932 3.960 -0.000 0.000 0.218 303 G HA3 -0.027 3.932 3.960 -0.000 0.000 0.218 303 G C 1.104 175.962 174.900 -0.069 0.000 1.122 303 G CA 0.774 45.848 45.100 -0.043 0.000 0.769 303 G HN 0.474 nan 8.290 nan 0.000 0.549 304 L N 0.477 121.634 121.223 -0.109 0.000 2.741 304 L HA 0.231 4.571 4.340 -0.000 0.000 0.237 304 L C -0.369 176.458 176.870 -0.072 0.000 1.178 304 L CA -0.279 54.483 54.840 -0.129 0.000 0.973 304 L CB 0.418 42.322 42.059 -0.259 0.000 1.255 304 L HN -0.056 nan 8.230 nan 0.000 0.498 305 D N 1.187 121.561 120.400 -0.044 0.000 2.483 305 D HA 0.220 4.860 4.640 -0.000 0.000 0.220 305 D C -0.868 175.490 176.300 0.096 0.000 1.173 305 D CA 0.293 54.282 54.000 -0.018 0.000 0.964 305 D CB 0.557 41.331 40.800 -0.043 0.000 1.046 305 D HN -0.095 nan 8.370 nan 0.000 0.517 306 F N 2.456 122.339 119.950 -0.112 0.000 2.562 306 F HA 0.350 4.877 4.527 -0.001 0.000 0.319 306 F C -2.083 173.660 175.800 -0.095 0.000 1.154 306 F CA -2.578 55.352 58.000 -0.117 0.000 0.931 306 F CB 2.295 41.224 39.000 -0.117 0.000 1.198 306 F HN -0.064 nan 8.300 nan 0.000 0.444 307 P HA -0.019 nan 4.420 nan 0.000 0.228 307 P C 0.140 177.166 177.300 -0.457 0.000 1.151 307 P CA 1.101 63.931 63.100 -0.450 0.000 0.770 307 P CB 0.375 31.810 31.700 -0.441 0.000 0.786 308 S N -2.263 112.993 115.700 -0.740 0.000 3.605 308 S HA 0.683 5.152 4.470 -0.000 0.000 0.301 308 S C -1.410 173.282 174.600 0.154 0.000 1.083 308 S CA -0.608 57.419 58.200 -0.288 0.000 1.109 308 S CB 0.759 63.808 63.200 -0.252 0.000 1.364 308 S HN -0.214 nan 8.310 nan 0.000 0.758 309 V N 0.280 120.364 119.914 0.283 0.000 3.108 309 V HA 0.630 4.750 4.120 -0.000 0.000 0.287 309 V C 0.007 176.215 176.094 0.190 0.000 1.436 309 V CA -0.002 62.450 62.300 0.254 0.000 1.001 309 V CB 1.225 33.050 31.823 0.002 0.000 1.141 309 V HN 1.182 nan 8.190 nan 0.000 0.443 310 G N 4.907 113.794 108.800 0.146 0.000 2.484 310 G HA2 0.357 4.317 3.960 -0.000 0.000 0.235 310 G HA3 0.357 4.317 3.960 -0.000 0.000 0.235 310 G C -1.415 173.472 174.900 -0.022 0.000 1.282 310 G CA -0.062 45.087 45.100 0.082 0.000 0.857 310 G HN 0.671 nan 8.290 nan 0.000 0.571 311 P HA -0.130 nan 4.420 nan 0.000 0.219 311 P C 1.449 178.627 177.300 -0.203 0.000 1.150 311 P CA 0.960 64.053 63.100 -0.012 0.000 0.814 311 P CB 0.243 32.097 31.700 0.256 0.000 0.787 312 Q N -0.897 118.495 119.800 -0.679 0.000 2.124 312 Q HA -0.200 4.140 4.340 -0.000 0.000 0.202 312 Q C 2.289 178.102 176.000 -0.312 0.000 0.977 312 Q CA 1.295 56.582 55.803 -0.860 0.000 0.850 312 Q CB -0.309 27.704 28.738 -1.208 0.000 0.901 312 Q HN 0.354 nan 8.270 nan 0.000 0.429 313 H N -0.654 118.324 119.070 -0.154 0.000 2.357 313 H HA -0.062 4.493 4.556 -0.000 0.000 0.301 313 H C 1.976 177.128 175.328 -0.293 0.000 1.082 313 H CA 1.345 57.330 56.048 -0.105 0.000 1.342 313 H CB -0.190 29.454 29.762 -0.197 0.000 1.389 313 H HN 0.431 nan 8.280 nan 0.000 0.511 314 A N 0.928 123.554 122.820 -0.323 0.000 1.883 314 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 314 A C 2.324 179.688 177.584 -0.368 0.000 1.186 314 A CA 1.660 53.291 52.037 -0.677 0.000 0.624 314 A CB -1.100 16.973 19.000 -1.545 0.000 0.822 314 A HN 0.458 nan 8.150 nan 0.000 0.444 315 Y N 0.578 120.797 120.300 -0.135 0.000 2.145 315 Y HA -0.180 4.370 4.550 -0.000 0.000 0.286 315 Y C 1.986 177.992 175.900 0.178 0.000 1.145 315 Y CA 1.869 60.111 58.100 0.237 0.000 1.148 315 Y CB -0.437 38.236 38.460 0.356 0.000 0.981 315 Y HN 0.217 nan 8.280 nan 0.000 0.507 316 L N 0.266 121.513 121.223 0.040 0.000 2.081 316 L HA -0.287 4.053 4.340 -0.000 0.000 0.212 316 L C 2.338 179.233 176.870 0.042 0.000 1.080 316 L CA 1.838 56.677 54.840 -0.002 0.000 0.754 316 L CB -0.783 41.401 42.059 0.209 0.000 0.893 316 L HN 0.305 nan 8.230 nan 0.000 0.433 317 N N -0.125 118.649 118.700 0.125 0.000 2.120 317 N HA -0.194 4.546 4.740 -0.000 0.000 0.188 317 N C 2.026 177.557 175.510 0.035 0.000 1.024 317 N CA 1.687 54.822 53.050 0.142 0.000 0.852 317 N CB -0.073 38.430 38.487 0.027 0.000 1.003 317 N HN 0.366 nan 8.380 nan 0.000 0.424 318 S N 0.363 116.070 115.700 0.013 0.000 2.383 318 S HA -0.142 4.327 4.470 -0.000 0.000 0.227 318 S C 1.955 176.542 174.600 -0.021 0.000 1.026 318 S CA 1.189 59.433 58.200 0.073 0.000 0.981 318 S CB -0.891 62.465 63.200 0.260 0.000 0.818 318 S HN 0.577 nan 8.310 nan 0.000 0.472 319 I N -2.211 118.263 120.570 -0.160 0.000 3.812 319 I HA 0.564 4.734 4.170 -0.000 0.000 0.320 319 I C 1.503 177.569 176.117 -0.085 0.000 1.276 319 I CA 0.227 61.432 61.300 -0.158 0.000 1.164 319 I CB -0.481 37.336 38.000 -0.306 0.000 1.009 319 I HN 0.414 nan 8.210 nan 0.000 0.431 320 G N 2.378 111.150 108.800 -0.046 0.000 2.199 320 G HA2 -0.393 3.566 3.960 -0.000 0.000 0.254 320 G HA3 -0.393 3.566 3.960 -0.000 0.000 0.254 320 G C 1.092 175.964 174.900 -0.046 0.000 0.982 320 G CA 0.566 45.647 45.100 -0.031 0.000 0.632 320 G HN 0.511 nan 8.290 nan 0.000 0.529 321 R N 1.052 121.516 120.500 -0.060 0.000 2.153 321 R HA 0.599 4.939 4.340 -0.000 0.000 0.218 321 R C 1.175 177.399 176.300 -0.126 0.000 1.072 321 R CA 2.147 58.204 56.100 -0.072 0.000 0.990 321 R CB -0.155 30.116 30.300 -0.048 0.000 0.889 321 R HN 1.199 nan 8.270 nan 0.000 0.452 322 A N -0.190 122.572 122.820 -0.097 0.000 2.475 322 A HA 0.604 4.923 4.320 -0.000 0.000 0.301 322 A C -1.657 175.804 177.584 -0.205 0.000 1.059 322 A CA -0.938 50.944 52.037 -0.257 0.000 0.710 322 A CB 1.412 20.200 19.000 -0.353 0.000 1.288 322 A HN 0.207 nan 8.150 nan 0.000 0.408 323 D N -0.144 120.037 120.400 -0.365 0.000 2.228 323 D HA 0.632 5.272 4.640 -0.000 0.000 0.247 323 D C -1.468 174.551 176.300 -0.469 0.000 0.995 323 D CA 0.461 54.323 54.000 -0.229 0.000 0.903 323 D CB 1.186 41.903 40.800 -0.138 0.000 1.205 323 D HN 0.371 nan 8.370 nan 0.000 0.459 324 Y N -0.339 119.942 120.300 -0.032 0.000 2.391 324 Y HA 0.464 5.013 4.550 -0.000 0.000 0.341 324 Y C 0.218 176.075 175.900 -0.071 0.000 0.965 324 Y CA -0.933 57.144 58.100 -0.038 0.000 1.067 324 Y CB 1.819 40.268 38.460 -0.017 0.000 1.199 324 Y HN 0.124 nan 8.280 nan 0.000 0.450 325 V N -0.771 119.124 119.914 -0.030 0.000 3.158 325 V HA 0.962 5.082 4.120 -0.000 0.000 0.311 325 V C -0.490 175.589 176.094 -0.025 0.000 1.181 325 V CA -1.037 61.218 62.300 -0.074 0.000 1.054 325 V CB 1.726 33.379 31.823 -0.283 0.000 1.085 325 V HN 0.740 nan 8.190 nan 0.000 0.446 326 S N 1.078 116.788 115.700 0.017 0.000 2.638 326 S HA 0.898 5.368 4.470 -0.000 0.000 0.302 326 S C -0.977 173.687 174.600 0.105 0.000 1.096 326 S CA -0.785 57.451 58.200 0.061 0.000 0.953 326 S CB 1.958 65.197 63.200 0.065 0.000 1.107 326 S HN 0.879 nan 8.310 nan 0.000 0.503 327 I N 2.005 122.665 120.570 0.151 0.000 2.656 327 I HA 0.358 4.528 4.170 -0.000 0.000 0.292 327 I C 0.439 176.641 176.117 0.142 0.000 1.144 327 I CA -0.234 61.154 61.300 0.146 0.000 1.038 327 I CB 2.277 40.374 38.000 0.162 0.000 1.244 327 I HN 1.066 nan 8.210 nan 0.000 0.420 328 T N 0.207 114.803 114.554 0.071 0.000 2.816 328 T HA 0.236 4.586 4.350 -0.000 0.000 0.282 328 T C 0.847 175.541 174.700 -0.009 0.000 0.993 328 T CA -0.435 61.703 62.100 0.063 0.000 0.994 328 T CB 1.295 70.203 68.868 0.066 0.000 1.025 328 T HN 0.448 nan 8.240 nan 0.000 0.529 329 D N 0.518 120.936 120.400 0.029 0.000 2.116 329 D HA -0.108 4.531 4.640 -0.000 0.000 0.193 329 D C 1.687 177.961 176.300 -0.043 0.000 0.998 329 D CA 1.386 55.379 54.000 -0.011 0.000 0.836 329 D CB -0.302 40.528 40.800 0.049 0.000 0.951 329 D HN 0.598 nan 8.370 nan 0.000 0.449 330 D N 0.403 120.807 120.400 0.006 0.000 2.144 330 D HA -0.087 4.553 4.640 -0.000 0.000 0.200 330 D C 1.962 178.252 176.300 -0.018 0.000 0.978 330 D CA 0.597 54.599 54.000 0.003 0.000 0.833 330 D CB -0.185 40.632 40.800 0.027 0.000 0.961 330 D HN 0.374 nan 8.370 nan 0.000 0.470 331 E N 0.586 120.771 120.200 -0.026 0.000 2.077 331 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 331 E C 2.093 178.653 176.600 -0.067 0.000 0.989 331 E CA 0.921 57.304 56.400 -0.029 0.000 0.800 331 E CB -0.015 29.677 29.700 -0.014 0.000 0.746 331 E HN 0.172 nan 8.360 nan 0.000 0.452 332 A N 0.990 123.703 122.820 -0.177 0.000 1.908 332 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 332 A C 2.148 179.690 177.584 -0.071 0.000 1.181 332 A CA 1.106 52.982 52.037 -0.268 0.000 0.627 332 A CB -0.553 17.973 19.000 -0.790 0.000 0.818 332 A HN 0.157 nan 8.150 nan 0.000 0.445 333 L N -0.917 120.271 121.223 -0.059 0.000 2.109 333 L HA -0.127 4.212 4.340 -0.000 0.000 0.207 333 L C 2.750 179.673 176.870 0.087 0.000 1.086 333 L CA 1.364 56.198 54.840 -0.009 0.000 0.760 333 L CB -0.341 41.690 42.059 -0.046 0.000 0.910 333 L HN 0.482 nan 8.230 nan 0.000 0.437 334 E N 0.674 120.904 120.200 0.049 0.000 2.077 334 E HA -0.233 4.116 4.350 -0.000 0.000 0.193 334 E C 2.067 178.718 176.600 0.084 0.000 0.989 334 E CA 1.496 57.934 56.400 0.062 0.000 0.800 334 E CB 0.147 29.866 29.700 0.033 0.000 0.746 334 E HN 0.441 nan 8.360 nan 0.000 0.452 335 A N 0.511 123.374 122.820 0.072 0.000 1.897 335 A HA -0.129 4.191 4.320 -0.000 0.000 0.215 335 A C 2.080 179.728 177.584 0.107 0.000 1.181 335 A CA 1.070 53.147 52.037 0.067 0.000 0.620 335 A CB -0.925 18.102 19.000 0.045 0.000 0.821 335 A HN 0.407 nan 8.150 nan 0.000 0.443 336 F N 1.150 121.096 119.950 -0.006 0.000 2.091 336 F HA -0.234 4.293 4.527 -0.000 0.000 0.299 336 F C 2.168 177.973 175.800 0.007 0.000 1.103 336 F CA 2.363 60.364 58.000 0.003 0.000 1.228 336 F CB -0.109 38.890 39.000 -0.002 0.000 0.984 336 F HN 0.124 nan 8.300 nan 0.000 0.477 337 K N -0.687 119.864 120.400 0.252 0.000 2.057 337 K HA -0.110 4.210 4.320 -0.000 0.000 0.206 337 K C 2.029 178.647 176.600 0.031 0.000 1.050 337 K CA 1.783 58.154 56.287 0.140 0.000 0.935 337 K CB -0.681 31.906 32.500 0.145 0.000 0.715 337 K HN 0.265 nan 8.250 nan 0.000 0.439 338 T N 2.215 116.811 114.554 0.070 0.000 2.684 338 T HA -0.144 4.206 4.350 -0.000 0.000 0.267 338 T C 1.805 176.560 174.700 0.091 0.000 1.036 338 T CA 1.072 63.250 62.100 0.130 0.000 1.148 338 T CB -0.219 68.714 68.868 0.108 0.000 0.863 338 T HN 0.043 nan 8.240 nan 0.000 0.436 339 L N 0.671 121.889 121.223 -0.009 0.000 2.056 339 L HA -0.025 4.315 4.340 -0.000 0.000 0.207 339 L C 2.551 179.348 176.870 -0.121 0.000 1.078 339 L CA 1.487 56.293 54.840 -0.056 0.000 0.749 339 L CB -0.779 41.222 42.059 -0.098 0.000 0.901 339 L HN 0.343 nan 8.230 nan 0.000 0.433 340 C N -0.958 118.214 119.300 -0.214 0.000 2.425 340 C HA -0.128 4.332 4.460 -0.000 0.000 0.277 340 C C 2.910 177.803 174.990 -0.161 0.000 1.280 340 C CA 1.094 59.981 59.018 -0.219 0.000 1.744 340 C CB -1.031 26.549 27.740 -0.267 0.000 1.989 340 C HN 0.575 nan 8.230 nan 0.000 0.491 341 R N -0.511 119.878 120.500 -0.184 0.000 2.127 341 R HA -0.016 4.324 4.340 -0.000 0.000 0.217 341 R C 1.924 177.972 176.300 -0.421 0.000 1.074 341 R CA 1.215 57.125 56.100 -0.316 0.000 0.991 341 R CB -0.247 29.809 30.300 -0.406 0.000 0.895 341 R HN 0.616 nan 8.270 nan 0.000 0.450 342 H N -0.964 118.075 119.070 -0.052 0.000 2.750 342 H HA 0.213 4.769 4.556 -0.000 0.000 0.263 342 H C 0.694 175.992 175.328 -0.050 0.000 0.964 342 H CA 0.326 56.347 56.048 -0.046 0.000 1.205 342 H CB 1.122 30.859 29.762 -0.043 0.000 1.454 342 H HN 0.231 nan 8.280 nan 0.000 0.503 343 E N -0.481 119.726 120.200 0.012 0.000 2.536 343 E HA 0.143 4.493 4.350 -0.000 0.000 0.220 343 E C 1.254 177.830 176.600 -0.039 0.000 0.876 343 E CA 0.562 56.955 56.400 -0.011 0.000 1.190 343 E CB 1.368 31.059 29.700 -0.014 0.000 1.191 343 E HN 0.448 nan 8.360 nan 0.000 0.557 344 G N 2.254 111.014 108.800 -0.067 0.000 2.143 344 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.248 344 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.248 344 G C 0.255 175.111 174.900 -0.074 0.000 0.991 344 G CA 0.474 45.531 45.100 -0.071 0.000 0.689 344 G HN 0.232 nan 8.290 nan 0.000 0.522 345 I N 0.899 121.416 120.570 -0.088 0.000 2.354 345 I HA 0.442 4.612 4.170 -0.000 0.000 0.292 345 I C 0.485 176.503 176.117 -0.164 0.000 0.989 345 I CA -0.973 60.271 61.300 -0.092 0.000 1.188 345 I CB 1.519 39.481 38.000 -0.063 0.000 1.342 345 I HN -0.056 nan 8.210 nan 0.000 0.457 346 I N 8.764 129.236 120.570 -0.163 0.000 2.291 346 I HA 0.278 4.448 4.170 -0.000 0.000 0.290 346 I C -2.192 173.818 176.117 -0.178 0.000 1.050 346 I CA -1.747 59.386 61.300 -0.279 0.000 1.245 346 I CB 0.868 38.764 38.000 -0.174 0.000 1.405 346 I HN 0.260 nan 8.210 nan 0.000 0.478 347 P HA 0.270 nan 4.420 nan 0.000 0.286 347 P C -0.468 176.920 177.300 0.148 0.000 1.261 347 P CA -0.469 62.621 63.100 -0.017 0.000 0.821 347 P CB 1.312 33.001 31.700 -0.019 0.000 1.013 348 A N 3.014 125.927 122.820 0.157 0.000 2.561 348 A HA 0.021 4.340 4.320 -0.000 0.000 0.234 348 A C 1.609 179.340 177.584 0.244 0.000 1.055 348 A CA -0.017 52.136 52.037 0.193 0.000 0.756 348 A CB -0.710 18.370 19.000 0.133 0.000 0.986 348 A HN 0.655 nan 8.150 nan 0.000 0.505 349 L N 0.934 122.293 121.223 0.226 0.000 2.191 349 L HA -0.178 4.162 4.340 -0.000 0.000 0.212 349 L C 2.248 179.276 176.870 0.264 0.000 1.103 349 L CA 1.423 56.388 54.840 0.209 0.000 0.769 349 L CB -0.416 41.695 42.059 0.086 0.000 0.908 349 L HN 0.834 nan 8.230 nan 0.000 0.438 350 E N -0.080 120.222 120.200 0.170 0.000 2.038 350 E HA -0.179 4.171 4.350 -0.000 0.000 0.195 350 E C 2.267 178.971 176.600 0.172 0.000 1.000 350 E CA 1.703 58.168 56.400 0.109 0.000 0.803 350 E CB -0.286 29.431 29.700 0.028 0.000 0.750 350 E HN 0.294 nan 8.360 nan 0.000 0.448 351 S N 0.185 115.969 115.700 0.141 0.000 2.453 351 S HA -0.043 4.427 4.470 -0.000 0.000 0.231 351 S C 1.938 176.625 174.600 0.144 0.000 1.005 351 S CA 0.684 58.951 58.200 0.111 0.000 0.949 351 S CB -0.074 63.181 63.200 0.090 0.000 0.774 351 S HN 0.082 nan 8.310 nan 0.000 0.510 352 S N 0.973 116.785 115.700 0.187 0.000 2.423 352 S HA -0.059 4.410 4.470 -0.000 0.000 0.231 352 S C 1.498 176.161 174.600 0.104 0.000 1.014 352 S CA 0.849 59.137 58.200 0.147 0.000 0.965 352 S CB -0.243 63.074 63.200 0.195 0.000 0.785 352 S HN 0.597 nan 8.310 nan 0.000 0.495 353 H N 1.505 120.613 119.070 0.063 0.000 2.357 353 H HA 0.137 4.692 4.556 -0.000 0.000 0.301 353 H C 2.325 177.695 175.328 0.070 0.000 1.082 353 H CA 1.299 57.380 56.048 0.056 0.000 1.342 353 H CB -0.478 29.301 29.762 0.029 0.000 1.389 353 H HN 0.392 nan 8.280 nan 0.000 0.511 354 A N 0.731 123.667 122.820 0.194 0.000 1.865 354 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 354 A C 2.295 179.953 177.584 0.124 0.000 1.191 354 A CA 1.700 53.817 52.037 0.134 0.000 0.623 354 A CB -0.887 18.162 19.000 0.080 0.000 0.826 354 A HN 0.360 nan 8.150 nan 0.000 0.444 355 L N -0.156 121.124 121.223 0.095 0.000 2.046 355 L HA -0.071 4.269 4.340 -0.000 0.000 0.208 355 L C 2.623 179.526 176.870 0.056 0.000 1.077 355 L CA 2.237 57.117 54.840 0.067 0.000 0.747 355 L CB -0.816 41.274 42.059 0.052 0.000 0.896 355 L HN 0.353 nan 8.230 nan 0.000 0.432 356 A N -1.286 121.569 122.820 0.060 0.000 1.948 356 A HA -0.335 3.984 4.320 -0.000 0.000 0.220 356 A C 2.274 179.885 177.584 0.046 0.000 1.177 356 A CA 1.990 54.050 52.037 0.038 0.000 0.636 356 A CB -1.093 17.915 19.000 0.013 0.000 0.815 356 A HN 0.747 nan 8.150 nan 0.000 0.449 357 H N -0.408 118.676 119.070 0.024 0.000 2.357 357 H HA 0.124 4.680 4.556 -0.000 0.000 0.301 357 H C 2.149 177.483 175.328 0.009 0.000 1.082 357 H CA 1.658 57.718 56.048 0.020 0.000 1.342 357 H CB -0.165 29.615 29.762 0.030 0.000 1.389 357 H HN 0.402 nan 8.280 nan 0.000 0.511 358 A N 0.284 123.106 122.820 0.003 0.000 2.015 358 A HA -0.045 4.275 4.320 -0.000 0.000 0.219 358 A C 2.348 179.880 177.584 -0.087 0.000 1.163 358 A CA 1.125 53.136 52.037 -0.043 0.000 0.646 358 A CB -0.623 18.385 19.000 0.013 0.000 0.806 358 A HN 0.474 nan 8.150 nan 0.000 0.448 359 L N -0.661 120.521 121.223 -0.068 0.000 2.156 359 L HA -0.140 4.199 4.340 -0.000 0.000 0.208 359 L C 2.567 179.378 176.870 -0.098 0.000 1.095 359 L CA 1.728 56.527 54.840 -0.069 0.000 0.770 359 L CB -0.365 41.669 42.059 -0.042 0.000 0.914 359 L HN 0.506 nan 8.230 nan 0.000 0.439 360 K N 0.584 120.897 120.400 -0.145 0.000 2.103 360 K HA -0.143 4.177 4.320 -0.000 0.000 0.204 360 K C 2.163 178.653 176.600 -0.184 0.000 1.052 360 K CA 1.119 57.312 56.287 -0.157 0.000 0.945 360 K CB -0.009 32.377 32.500 -0.190 0.000 0.722 360 K HN 0.147 nan 8.250 nan 0.000 0.443 361 M N 0.709 120.153 119.600 -0.261 0.000 2.080 361 M HA -0.188 4.292 4.480 -0.000 0.000 0.260 361 M C 2.481 178.718 176.300 -0.105 0.000 1.068 361 M CA 1.930 57.119 55.300 -0.185 0.000 1.109 361 M CB -0.237 32.260 32.600 -0.171 0.000 1.342 361 M HN 0.325 nan 8.290 nan 0.000 0.405 362 M N -0.001 119.542 119.600 -0.094 0.000 2.086 362 M HA -0.227 4.253 4.480 -0.000 0.000 0.261 362 M C 2.035 178.297 176.300 -0.064 0.000 1.067 362 M CA 1.894 57.153 55.300 -0.069 0.000 1.116 362 M CB -0.099 32.461 32.600 -0.067 0.000 1.348 362 M HN 0.096 nan 8.290 nan 0.000 0.407 363 R N -0.237 120.222 120.500 -0.068 0.000 2.119 363 R HA -0.032 4.307 4.340 -0.000 0.000 0.222 363 R C 1.884 178.155 176.300 -0.049 0.000 1.088 363 R CA 1.280 57.347 56.100 -0.056 0.000 0.984 363 R CB -0.153 30.115 30.300 -0.053 0.000 0.884 363 R HN 0.550 nan 8.270 nan 0.000 0.447 364 E N 0.434 120.601 120.200 -0.055 0.000 2.285 364 E HA -0.093 4.256 4.350 -0.000 0.000 0.194 364 E C 0.168 176.746 176.600 -0.036 0.000 0.997 364 E CA 0.710 57.084 56.400 -0.043 0.000 0.845 364 E CB 0.353 30.024 29.700 -0.048 0.000 0.782 364 E HN 0.294 nan 8.360 nan 0.000 0.491 365 Q N -0.255 119.520 119.800 -0.041 0.000 3.230 365 Q HA 0.135 4.475 4.340 -0.000 0.000 0.303 365 Q C -2.254 173.726 176.000 -0.033 0.000 0.884 365 Q CA -1.291 54.492 55.803 -0.033 0.000 0.859 365 Q CB 1.464 30.183 28.738 -0.031 0.000 1.432 365 Q HN 0.037 nan 8.270 nan 0.000 0.403 366 P HA -0.094 nan 4.420 nan 0.000 0.230 366 P C 0.515 177.798 177.300 -0.029 0.000 1.158 366 P CA 0.944 64.023 63.100 -0.034 0.000 0.769 366 P CB 0.451 32.132 31.700 -0.033 0.000 0.807 367 E N -0.880 119.306 120.200 -0.024 0.000 2.501 367 E HA 0.085 4.434 4.350 -0.000 0.000 0.201 367 E C 0.435 177.024 176.600 -0.019 0.000 1.016 367 E CA -0.124 56.264 56.400 -0.020 0.000 0.920 367 E CB -0.122 29.568 29.700 -0.017 0.000 1.023 367 E HN 0.055 nan 8.360 nan 0.000 0.474 368 K N 1.371 121.758 120.400 -0.021 0.000 2.234 368 K HA 0.086 4.406 4.320 -0.000 0.000 0.282 368 K C -0.374 176.215 176.600 -0.018 0.000 1.039 368 K CA -0.285 55.991 56.287 -0.018 0.000 0.928 368 K CB 0.693 33.180 32.500 -0.021 0.000 1.039 368 K HN -0.031 nan 8.250 nan 0.000 0.470 369 E N 4.449 124.641 120.200 -0.013 0.000 2.265 369 E HA -0.058 4.292 4.350 -0.000 0.000 0.272 369 E C -1.118 175.476 176.600 -0.009 0.000 1.067 369 E CA 0.094 56.488 56.400 -0.010 0.000 0.900 369 E CB 0.456 30.153 29.700 -0.006 0.000 1.017 369 E HN 0.565 nan 8.360 nan 0.000 0.431 370 Q N 3.692 123.487 119.800 -0.008 0.000 2.295 370 Q HA 0.340 4.680 4.340 -0.000 0.000 0.268 370 Q C -1.642 174.361 176.000 0.004 0.000 1.010 370 Q CA -1.017 54.782 55.803 -0.008 0.000 0.856 370 Q CB 1.156 29.884 28.738 -0.017 0.000 1.349 370 Q HN 0.414 nan 8.270 nan 0.000 0.412 371 L N 4.031 125.262 121.223 0.014 0.000 2.255 371 L HA 0.520 4.860 4.340 -0.000 0.000 0.289 371 L C -1.723 175.165 176.870 0.030 0.000 1.046 371 L CA -0.290 54.578 54.840 0.047 0.000 0.816 371 L CB 0.843 42.936 42.059 0.057 0.000 1.197 371 L HN 0.725 nan 8.230 nan 0.000 0.427 372 L N 5.769 127.025 121.223 0.054 0.000 2.346 372 L HA 0.685 5.024 4.340 -0.000 0.000 0.276 372 L C -0.847 176.072 176.870 0.081 0.000 1.006 372 L CA -1.017 53.842 54.840 0.032 0.000 0.817 372 L CB 2.115 44.185 42.059 0.019 0.000 1.272 372 L HN 0.228 nan 8.230 nan 0.000 0.421 373 V N 3.411 123.352 119.914 0.044 0.000 2.487 373 V HA 0.414 4.534 4.120 -0.000 0.000 0.298 373 V C -0.122 176.010 176.094 0.064 0.000 1.028 373 V CA -0.610 61.737 62.300 0.078 0.000 0.860 373 V CB 2.427 34.268 31.823 0.030 0.000 0.991 373 V HN 0.431 nan 8.190 nan 0.000 0.427 374 V N 4.542 124.505 119.914 0.082 0.000 2.472 374 V HA 0.337 4.457 4.120 -0.000 0.000 0.290 374 V C 0.386 176.521 176.094 0.067 0.000 1.037 374 V CA -0.646 61.697 62.300 0.071 0.000 0.908 374 V CB 1.767 33.629 31.823 0.064 0.000 0.985 374 V HN 0.921 nan 8.190 nan 0.000 0.454 375 N N 3.763 122.494 118.700 0.050 0.000 2.401 375 N HA 0.215 4.955 4.740 -0.000 0.000 0.255 375 N C -0.757 174.768 175.510 0.026 0.000 1.110 375 N CA -0.634 52.435 53.050 0.032 0.000 0.949 375 N CB 0.688 39.168 38.487 -0.011 0.000 1.110 375 N HN 0.522 nan 8.380 nan 0.000 0.490 376 L N 4.863 126.111 121.223 0.042 0.000 2.328 376 L HA 0.151 4.490 4.340 -0.000 0.000 0.280 376 L C 1.446 178.345 176.870 0.048 0.000 1.111 376 L CA 0.011 54.878 54.840 0.045 0.000 0.909 376 L CB 0.505 42.591 42.059 0.046 0.000 1.277 376 L HN 0.575 nan 8.230 nan 0.000 0.433 377 S N 1.936 117.657 115.700 0.035 0.000 2.442 377 S HA 0.216 4.686 4.470 -0.000 0.000 0.236 377 S C 0.870 175.562 174.600 0.153 0.000 1.007 377 S CA 0.421 58.658 58.200 0.062 0.000 0.965 377 S CB -0.367 62.806 63.200 -0.046 0.000 0.773 377 S HN 0.790 nan 8.310 nan 0.000 0.504 378 G N 0.627 109.493 108.800 0.110 0.000 2.506 378 G HA2 0.532 4.491 3.960 -0.000 0.000 0.292 378 G HA3 0.532 4.491 3.960 -0.000 0.000 0.292 378 G C -1.454 173.493 174.900 0.079 0.000 1.425 378 G CA -1.238 43.923 45.100 0.102 0.000 0.788 378 G HN 0.469 nan 8.290 nan 0.000 0.490 379 R N -1.241 119.298 120.500 0.064 0.000 2.596 379 R HA 0.718 5.058 4.340 -0.000 0.000 0.267 379 R C 0.683 177.039 176.300 0.092 0.000 1.026 379 R CA -0.204 55.930 56.100 0.056 0.000 1.087 379 R CB 1.627 31.948 30.300 0.036 0.000 1.132 379 R HN 0.769 nan 8.270 nan 0.000 0.531 380 G N -0.271 108.599 108.800 0.115 0.000 3.453 380 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.263 380 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.263 380 G C 0.272 175.305 174.900 0.222 0.000 1.060 380 G CA -0.274 44.965 45.100 0.231 0.000 0.793 380 G HN 0.687 nan 8.290 nan 0.000 0.532 381 D N 2.023 122.505 120.400 0.136 0.000 2.158 381 D HA -0.164 4.476 4.640 -0.000 0.000 0.197 381 D C 2.396 178.792 176.300 0.159 0.000 0.995 381 D CA 1.252 55.327 54.000 0.125 0.000 0.846 381 D CB 0.107 40.957 40.800 0.085 0.000 0.941 381 D HN 0.611 nan 8.370 nan 0.000 0.456 382 K N 0.465 120.954 120.400 0.149 0.000 2.442 382 K HA -0.092 4.228 4.320 -0.000 0.000 0.198 382 K C 0.783 177.486 176.600 0.171 0.000 1.042 382 K CA 1.115 57.493 56.287 0.152 0.000 0.958 382 K CB 0.226 32.786 32.500 0.101 0.000 0.766 382 K HN -0.036 nan 8.250 nan 0.000 0.474 383 D N 0.370 120.872 120.400 0.171 0.000 2.369 383 D HA 0.061 4.701 4.640 -0.000 0.000 0.211 383 D C 1.392 177.744 176.300 0.087 0.000 1.077 383 D CA 0.048 54.115 54.000 0.111 0.000 0.842 383 D CB 0.211 41.048 40.800 0.062 0.000 0.947 383 D HN 0.134 nan 8.370 nan 0.000 0.509 384 I N 0.344 120.998 120.570 0.140 0.000 2.361 384 I HA -0.223 3.946 4.170 -0.000 0.000 0.251 384 I C 1.752 177.832 176.117 -0.060 0.000 1.133 384 I CA 1.041 62.363 61.300 0.037 0.000 1.413 384 I CB -0.167 37.813 38.000 -0.033 0.000 1.073 384 I HN -0.102 nan 8.210 nan 0.000 0.424 385 F N -0.157 119.817 119.950 0.039 0.000 2.163 385 F HA -0.163 4.364 4.527 -0.000 0.000 0.297 385 F C 2.569 178.403 175.800 0.057 0.000 1.094 385 F CA 1.573 59.599 58.000 0.043 0.000 1.290 385 F CB -1.131 37.878 39.000 0.015 0.000 1.017 385 F HN -0.070 nan 8.300 nan 0.000 0.483 386 T N -0.225 114.458 114.554 0.216 0.000 2.684 386 T HA -0.169 4.181 4.350 -0.000 0.000 0.267 386 T C 2.189 176.897 174.700 0.013 0.000 1.036 386 T CA 1.642 63.795 62.100 0.088 0.000 1.148 386 T CB -0.620 68.266 68.868 0.030 0.000 0.863 386 T HN 0.016 nan 8.240 nan 0.000 0.436 387 V N 1.245 121.113 119.914 -0.076 0.000 2.323 387 V HA -0.176 3.943 4.120 -0.000 0.000 0.244 387 V C 2.379 178.444 176.094 -0.050 0.000 1.041 387 V CA 1.655 63.854 62.300 -0.169 0.000 1.025 387 V CB -0.782 30.805 31.823 -0.393 0.000 0.656 387 V HN 0.617 nan 8.190 nan 0.000 0.451 388 H N 1.156 120.180 119.070 -0.077 0.000 2.265 388 H HA -0.234 4.322 4.556 -0.000 0.000 0.295 388 H C 2.048 177.370 175.328 -0.011 0.000 1.084 388 H CA 2.435 58.452 56.048 -0.052 0.000 1.261 388 H CB -0.372 29.329 29.762 -0.101 0.000 1.360 388 H HN 0.389 nan 8.280 nan 0.000 0.487 389 D N 0.440 120.929 120.400 0.148 0.000 2.228 389 D HA -0.135 4.504 4.640 -0.000 0.000 0.203 389 D C 2.480 178.771 176.300 -0.014 0.000 0.988 389 D CA 1.155 55.203 54.000 0.081 0.000 0.864 389 D CB -0.253 40.638 40.800 0.151 0.000 0.928 389 D HN 0.529 nan 8.370 nan 0.000 0.469 390 I N 0.064 120.618 120.570 -0.028 0.000 2.333 390 I HA -0.149 4.021 4.170 -0.000 0.000 0.246 390 I C 2.441 178.520 176.117 -0.064 0.000 1.106 390 I CA 0.373 61.653 61.300 -0.032 0.000 1.411 390 I CB -0.065 37.919 38.000 -0.027 0.000 1.082 390 I HN -0.044 nan 8.210 nan 0.000 0.420 391 L N 0.856 122.018 121.223 -0.102 0.000 2.079 391 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 391 L C 2.512 179.305 176.870 -0.128 0.000 1.081 391 L CA 1.601 56.378 54.840 -0.107 0.000 0.752 391 L CB -0.476 41.507 42.059 -0.127 0.000 0.896 391 L HN 0.265 nan 8.230 nan 0.000 0.433 392 K N 0.018 120.299 120.400 -0.198 0.000 2.418 392 K HA 0.008 4.328 4.320 -0.000 0.000 0.195 392 K C 1.672 178.222 176.600 -0.082 0.000 1.035 392 K CA 0.677 56.863 56.287 -0.169 0.000 1.003 392 K CB 0.205 32.553 32.500 -0.254 0.000 0.793 392 K HN 0.222 nan 8.250 nan 0.000 0.494 393 A N 0.588 123.374 122.820 -0.058 0.000 2.251 393 A HA 0.112 4.432 4.320 -0.000 0.000 0.209 393 A C 1.233 178.802 177.584 -0.024 0.000 1.187 393 A CA 0.073 52.094 52.037 -0.026 0.000 0.823 393 A CB 0.074 19.069 19.000 -0.008 0.000 0.846 393 A HN 0.222 nan 8.150 nan 0.000 0.486 394 R N -1.012 119.469 120.500 -0.032 0.000 2.572 394 R HA 0.398 4.738 4.340 -0.000 0.000 0.370 394 R C 0.571 176.855 176.300 -0.026 0.000 1.005 394 R CA 0.408 56.494 56.100 -0.024 0.000 1.146 394 R CB 0.749 31.038 30.300 -0.019 0.000 1.390 394 R HN 0.539 nan 8.270 nan 0.000 0.553 395 G N 0.000 108.780 108.800 -0.033 0.000 5.446 395 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 395 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 395 G CA 0.000 45.082 45.100 -0.030 0.000 0.502 395 G HN 0.000 nan 8.290 nan 0.000 0.925