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 1xmm_1_C DATA FIRST_RESID 39 DATA SEQUENCE PVRLPFSGFR LQKVLRESAR DKIIFLHGKX XXXXXXXXGE DAVVILEKTP DATA SEQUENCE FQVEQVAQLL TGSPELQLQF SNDIYSTYHL FPPRQLNDVK TTVVYPATEK DATA SEQUENCE HLQKYLRQDL RLIRETGDDY RNITLPHLES QSLSIQWVYN ILDKKAEADR DATA SEQUENCE IVFENPDPSD GFVLIPDLKW NQQQLDDLYL IAICHRRGIR SLRDLTPEHL DATA SEQUENCE PLLRNILHQG QEAILQRYRM KGDHLRVYLH YLPSYYHLHV HFTALGFEAP DATA SEQUENCE GSGVERAHLL AEVIENLECD PRHYQQRTLT FALRADDPLL KLLQEAQQ 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 39 P HA 0.000 nan 4.420 nan 0.000 0.216 39 P C 0.000 177.287 177.300 -0.022 0.000 1.155 39 P CA 0.000 63.089 63.100 -0.019 0.000 0.800 39 P CB 0.000 31.691 31.700 -0.015 0.000 0.726 40 V N -0.180 119.717 119.914 -0.028 0.000 3.607 40 V HA -0.195 3.925 4.120 -0.000 0.000 0.511 40 V C -0.084 175.988 176.094 -0.036 0.000 0.682 40 V CA 0.669 62.949 62.300 -0.033 0.000 2.061 40 V CB -0.553 31.253 31.823 -0.029 0.000 2.480 40 V HN 0.599 nan 8.190 nan 0.000 0.511 41 R N 2.839 123.311 120.500 -0.047 0.000 2.716 41 R HA 0.845 5.185 4.340 -0.000 0.000 0.271 41 R C -1.253 175.002 176.300 -0.076 0.000 1.028 41 R CA -0.716 55.353 56.100 -0.052 0.000 0.883 41 R CB 2.120 32.391 30.300 -0.049 0.000 1.250 41 R HN 0.906 nan 8.270 nan 0.000 0.465 42 L N -0.424 120.749 121.223 -0.083 0.000 2.303 42 L HA 0.772 5.112 4.340 -0.000 0.000 0.256 42 L C -2.023 174.754 176.870 -0.155 0.000 1.034 42 L CA -1.489 53.275 54.840 -0.128 0.000 0.832 42 L CB -0.374 41.618 42.059 -0.111 0.000 1.403 42 L HN 0.508 nan 8.230 nan 0.000 0.419 43 P HA 0.373 nan 4.420 nan 0.000 0.200 43 P C -0.488 176.659 177.300 -0.255 0.000 1.109 43 P CA 0.809 63.712 63.100 -0.329 0.000 0.908 43 P CB 0.543 31.850 31.700 -0.654 0.000 0.746 44 F N -2.562 117.290 119.950 -0.162 0.000 2.789 44 F HA 0.656 5.183 4.527 -0.000 0.000 0.319 44 F C -0.502 175.231 175.800 -0.111 0.000 1.168 44 F CA -1.726 56.154 58.000 -0.200 0.000 0.934 44 F CB 0.420 39.157 39.000 -0.438 0.000 1.375 44 F HN -0.230 nan 8.300 nan 0.000 0.480 45 S N 0.883 116.733 115.700 0.251 0.000 2.481 45 S HA 0.530 5.000 4.470 -0.000 0.000 0.276 45 S C 0.142 174.890 174.600 0.245 0.000 1.247 45 S CA 0.599 58.897 58.200 0.164 0.000 1.053 45 S CB -0.726 62.530 63.200 0.094 0.000 0.925 45 S HN 2.040 nan 8.310 nan 0.000 0.491 46 G N 3.528 112.441 108.800 0.189 0.000 2.757 46 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.686 46 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.686 46 G C -0.994 174.130 174.900 0.373 0.000 1.452 46 G CA -0.238 44.979 45.100 0.196 0.000 0.922 46 G HN 1.042 nan 8.290 nan 0.000 0.588 47 F N 1.834 121.850 119.950 0.110 0.000 2.630 47 F HA 0.700 5.227 4.527 -0.000 0.000 0.325 47 F C -0.125 175.710 175.800 0.057 0.000 1.184 47 F CA -0.939 57.136 58.000 0.126 0.000 1.011 47 F CB 1.695 40.776 39.000 0.134 0.000 1.268 47 F HN 0.651 nan 8.300 nan 0.000 0.480 48 R N 6.612 126.808 120.500 -0.508 0.000 2.371 48 R HA 0.451 4.791 4.340 -0.000 0.000 0.312 48 R C -1.568 174.427 176.300 -0.508 0.000 0.980 48 R CA -1.023 54.872 56.100 -0.341 0.000 0.867 48 R CB 1.211 31.396 30.300 -0.193 0.000 1.163 48 R HN 0.732 nan 8.270 nan 0.000 0.492 49 L N 4.456 125.494 121.223 -0.308 0.000 2.638 49 L HA 0.013 4.353 4.340 -0.000 0.000 0.273 49 L C 0.971 177.782 176.870 -0.099 0.000 1.147 49 L CA 0.768 55.501 54.840 -0.177 0.000 0.941 49 L CB 1.009 43.095 42.059 0.045 0.000 1.251 49 L HN 0.723 nan 8.230 nan 0.000 0.479 50 Q N 4.461 124.204 119.800 -0.095 0.000 2.061 50 Q HA 0.096 4.436 4.340 -0.000 0.000 0.195 50 Q C -0.384 175.660 176.000 0.073 0.000 0.967 50 Q CA 1.537 57.342 55.803 0.004 0.000 0.829 50 Q CB 0.327 29.096 28.738 0.051 0.000 0.900 50 Q HN 0.711 nan 8.270 nan 0.000 0.450 51 K N -1.842 118.636 120.400 0.130 0.000 2.572 51 K HA 0.356 4.676 4.320 -0.000 0.000 0.263 51 K C -1.414 175.282 176.600 0.160 0.000 0.932 51 K CA -0.712 55.650 56.287 0.125 0.000 0.838 51 K CB 1.379 33.943 32.500 0.106 0.000 1.366 51 K HN -0.148 nan 8.250 nan 0.000 0.425 52 V N 4.617 124.609 119.914 0.130 0.000 2.387 52 V HA 0.039 4.159 4.120 -0.000 0.000 0.260 52 V C 1.725 177.899 176.094 0.134 0.000 1.054 52 V CA -0.301 62.087 62.300 0.147 0.000 0.967 52 V CB -0.067 31.827 31.823 0.119 0.000 1.036 52 V HN 0.741 nan 8.190 nan 0.000 0.481 53 L N 3.418 124.744 121.223 0.171 0.000 1.955 53 L HA -0.025 4.315 4.340 -0.000 0.000 0.213 53 L C 1.510 178.419 176.870 0.065 0.000 1.072 53 L CA 1.706 56.620 54.840 0.124 0.000 0.755 53 L CB -0.119 42.052 42.059 0.187 0.000 0.888 53 L HN 0.564 nan 8.230 nan 0.000 0.432 54 R N -0.569 119.983 120.500 0.086 0.000 2.774 54 R HA 0.353 4.693 4.340 -0.000 0.000 0.272 54 R C -1.438 174.965 176.300 0.173 0.000 1.000 54 R CA -0.499 55.608 56.100 0.012 0.000 0.906 54 R CB 2.137 32.244 30.300 -0.321 0.000 1.227 54 R HN -0.107 nan 8.270 nan 0.000 0.468 55 E N 1.289 121.565 120.200 0.127 0.000 2.397 55 E HA 0.163 4.513 4.350 -0.000 0.000 0.293 55 E C -2.213 174.448 176.600 0.102 0.000 0.930 55 E CA -0.188 56.298 56.400 0.143 0.000 0.793 55 E CB 2.113 31.873 29.700 0.101 0.000 1.259 55 E HN 0.484 nan 8.360 nan 0.000 0.406 56 S N 2.873 118.640 115.700 0.110 0.000 2.779 56 S HA 0.604 5.074 4.470 -0.000 0.000 0.293 56 S C 0.302 174.936 174.600 0.057 0.000 1.150 56 S CA 0.316 58.560 58.200 0.074 0.000 1.057 56 S CB 0.992 64.241 63.200 0.083 0.000 1.021 56 S HN 0.566 nan 8.310 nan 0.000 0.485 57 A N 4.508 127.352 122.820 0.041 0.000 2.119 57 A HA 0.080 4.400 4.320 -0.000 0.000 0.216 57 A C 1.973 179.573 177.584 0.027 0.000 1.152 57 A CA 1.029 53.085 52.037 0.032 0.000 0.708 57 A CB -0.321 18.695 19.000 0.028 0.000 0.805 57 A HN 0.742 nan 8.150 nan 0.000 0.460 58 R N 0.913 121.427 120.500 0.023 0.000 2.066 58 R HA -0.076 4.264 4.340 -0.000 0.000 0.232 58 R C 0.622 176.937 176.300 0.025 0.000 1.131 58 R CA 2.106 58.216 56.100 0.017 0.000 0.955 58 R CB -0.328 29.975 30.300 0.005 0.000 0.851 58 R HN 0.419 nan 8.270 nan 0.000 0.432 59 D N 0.947 121.367 120.400 0.034 0.000 2.349 59 D HA 0.015 4.655 4.640 -0.000 0.000 0.214 59 D C -0.292 176.025 176.300 0.028 0.000 1.063 59 D CA 0.165 54.188 54.000 0.038 0.000 0.847 59 D CB 0.420 41.253 40.800 0.055 0.000 0.933 59 D HN 0.099 nan 8.370 nan 0.000 0.513 60 K N 0.473 120.888 120.400 0.025 0.000 3.150 60 K HA -0.211 4.109 4.320 -0.000 0.000 0.267 60 K C -0.067 176.528 176.600 -0.008 0.000 1.028 60 K CA 0.304 56.596 56.287 0.009 0.000 0.753 60 K CB -2.371 30.126 32.500 -0.005 0.000 1.288 60 K HN 0.405 nan 8.250 nan 0.000 0.473 61 I N -0.463 120.115 120.570 0.014 0.000 2.892 61 I HA 0.678 4.848 4.170 -0.000 0.000 0.306 61 I C -0.843 175.285 176.117 0.018 0.000 1.078 61 I CA -1.468 59.819 61.300 -0.020 0.000 1.032 61 I CB 1.917 39.925 38.000 0.014 0.000 1.229 61 I HN 0.271 nan 8.210 nan 0.000 0.435 62 I N 4.512 125.037 120.570 -0.075 0.000 2.722 62 I HA 0.401 4.570 4.170 -0.000 0.000 0.292 62 I C -1.930 174.121 176.117 -0.111 0.000 1.267 62 I CA -0.407 60.912 61.300 0.031 0.000 1.036 62 I CB 1.896 39.913 38.000 0.028 0.000 1.281 62 I HN 0.410 nan 8.210 nan 0.000 0.423 63 F N 7.456 127.393 119.950 -0.022 0.000 2.382 63 F HA 0.508 5.035 4.527 -0.000 0.000 0.361 63 F C -0.425 175.407 175.800 0.055 0.000 1.109 63 F CA -0.464 57.510 58.000 -0.044 0.000 1.031 63 F CB 1.294 40.235 39.000 -0.099 0.000 1.234 63 F HN 0.098 nan 8.300 nan 0.000 0.445 64 L N 3.713 125.063 121.223 0.212 0.000 2.325 64 L HA 0.445 4.785 4.340 -0.000 0.000 0.279 64 L C -0.209 176.901 176.870 0.399 0.000 1.054 64 L CA -0.711 54.309 54.840 0.299 0.000 0.804 64 L CB 1.518 43.772 42.059 0.325 0.000 1.200 64 L HN 0.559 nan 8.230 nan 0.000 0.436 65 H N 1.842 121.067 119.070 0.258 0.000 2.646 65 H HA 0.565 5.120 4.556 -0.000 0.000 0.328 65 H C -0.857 174.511 175.328 0.067 0.000 0.998 65 H CA -0.278 55.893 56.048 0.205 0.000 1.225 65 H CB 1.779 31.633 29.762 0.154 0.000 1.457 65 H HN 0.766 nan 8.280 nan 0.000 0.505 66 G N 3.616 112.195 108.800 -0.368 0.000 3.176 66 G HA2 0.413 4.373 3.960 -0.000 0.000 0.272 66 G HA3 0.413 4.373 3.960 -0.000 0.000 0.272 66 G C -1.048 173.480 174.900 -0.620 0.000 1.349 66 G CA -0.664 43.969 45.100 -0.780 0.000 0.953 66 G HN 0.423 nan 8.290 nan 0.000 0.559 78 E N 1.000 121.107 120.200 -0.156 0.000 2.375 78 E HA 0.303 4.653 4.350 -0.000 0.000 0.280 78 E C -1.693 174.779 176.600 -0.214 0.000 0.972 78 E CA -0.977 55.333 56.400 -0.151 0.000 0.782 78 E CB 2.269 31.922 29.700 -0.078 0.000 1.229 78 E HN 0.326 nan 8.360 nan 0.000 0.439 79 D N 0.642 120.977 120.400 -0.108 0.000 2.389 79 D HA 0.369 5.008 4.640 -0.000 0.000 0.263 79 D C -0.843 175.428 176.300 -0.048 0.000 1.255 79 D CA 1.171 55.101 54.000 -0.118 0.000 0.914 79 D CB 0.448 41.234 40.800 -0.022 0.000 1.116 79 D HN 0.595 nan 8.370 nan 0.000 0.502 80 A N 2.301 125.065 122.820 -0.094 0.000 2.587 80 A HA 0.646 4.966 4.320 -0.000 0.000 0.293 80 A C -1.322 176.399 177.584 0.227 0.000 1.087 80 A CA -0.705 51.385 52.037 0.089 0.000 0.692 80 A CB 1.590 20.540 19.000 -0.084 0.000 1.291 80 A HN 0.297 nan 8.150 nan 0.000 0.407 81 V N 1.127 121.230 119.914 0.314 0.000 2.448 81 V HA 0.527 4.647 4.120 -0.000 0.000 0.295 81 V C -0.613 175.613 176.094 0.219 0.000 1.025 81 V CA -0.461 62.035 62.300 0.326 0.000 0.859 81 V CB 1.507 33.555 31.823 0.375 0.000 0.988 81 V HN 0.684 nan 8.190 nan 0.000 0.431 82 V N 6.585 126.588 119.914 0.149 0.000 2.384 82 V HA 0.513 4.633 4.120 -0.000 0.000 0.287 82 V C -0.208 175.801 176.094 -0.141 0.000 1.020 82 V CA -0.407 61.866 62.300 -0.045 0.000 0.850 82 V CB 1.685 33.366 31.823 -0.237 0.000 0.987 82 V HN 0.687 nan 8.190 nan 0.000 0.436 83 I N 6.078 126.501 120.570 -0.245 0.000 2.371 83 I HA 0.324 4.494 4.170 -0.000 0.000 0.282 83 I C -0.846 175.065 176.117 -0.343 0.000 1.031 83 I CA -0.479 60.548 61.300 -0.454 0.000 1.180 83 I CB 1.173 38.779 38.000 -0.657 0.000 1.336 83 I HN 0.261 nan 8.210 nan 0.000 0.467 84 L N 6.212 127.261 121.223 -0.290 0.000 2.292 84 L HA 0.494 4.834 4.340 -0.000 0.000 0.284 84 L C 0.061 176.810 176.870 -0.202 0.000 1.065 84 L CA -0.023 54.693 54.840 -0.207 0.000 0.806 84 L CB 0.887 42.857 42.059 -0.149 0.000 1.175 84 L HN 0.653 nan 8.230 nan 0.000 0.431 85 E N 2.760 122.863 120.200 -0.163 0.000 2.263 85 E HA 0.271 4.621 4.350 -0.000 0.000 0.268 85 E C -0.847 175.691 176.600 -0.103 0.000 0.884 85 E CA -0.767 55.555 56.400 -0.129 0.000 0.766 85 E CB 1.858 31.479 29.700 -0.132 0.000 1.196 85 E HN 0.353 nan 8.360 nan 0.000 0.416 86 K N 1.543 121.890 120.400 -0.089 0.000 2.276 86 K HA 0.170 4.489 4.320 -0.000 0.000 0.259 86 K C 0.232 176.762 176.600 -0.116 0.000 1.001 86 K CA 0.033 56.257 56.287 -0.105 0.000 0.927 86 K CB 0.784 33.224 32.500 -0.100 0.000 0.969 86 K HN 0.658 nan 8.250 nan 0.000 0.490 87 T N -0.888 113.571 114.554 -0.159 0.000 2.945 87 T HA 0.491 4.841 4.350 -0.000 0.000 0.286 87 T C -2.298 172.275 174.700 -0.212 0.000 1.025 87 T CA -1.922 60.087 62.100 -0.151 0.000 1.039 87 T CB 0.938 69.724 68.868 -0.137 0.000 1.068 87 T HN 0.206 nan 8.240 nan 0.000 0.497 88 P HA 0.231 nan 4.420 nan 0.000 0.267 88 P C -0.702 176.504 177.300 -0.156 0.000 1.201 88 P CA -0.300 62.748 63.100 -0.086 0.000 0.775 88 P CB 0.127 31.826 31.700 -0.003 0.000 0.854 89 F N 0.415 120.363 119.950 -0.004 0.000 2.410 89 F HA 0.188 4.715 4.527 -0.000 0.000 0.334 89 F C 1.357 177.155 175.800 -0.003 0.000 1.134 89 F CA 0.221 58.218 58.000 -0.006 0.000 1.227 89 F CB 0.607 39.602 39.000 -0.008 0.000 1.194 89 F HN 0.131 nan 8.300 nan 0.000 0.571 90 Q N 1.482 121.401 119.800 0.198 0.000 2.312 90 Q HA 0.285 4.625 4.340 -0.000 0.000 0.263 90 Q C 0.671 176.735 176.000 0.106 0.000 0.995 90 Q CA -0.522 55.350 55.803 0.114 0.000 0.853 90 Q CB 2.396 31.174 28.738 0.065 0.000 1.300 90 Q HN 0.544 nan 8.270 nan 0.000 0.448 91 V N 1.702 121.655 119.914 0.066 0.000 2.295 91 V HA -0.295 3.825 4.120 -0.000 0.000 0.246 91 V C 2.120 178.229 176.094 0.026 0.000 1.049 91 V CA 2.375 64.696 62.300 0.035 0.000 1.024 91 V CB -0.444 31.391 31.823 0.019 0.000 0.648 91 V HN 0.816 nan 8.190 nan 0.000 0.447 92 E N 0.781 120.997 120.200 0.027 0.000 2.049 92 E HA -0.291 4.058 4.350 -0.000 0.000 0.198 92 E C 2.219 178.834 176.600 0.024 0.000 1.007 92 E CA 2.057 58.469 56.400 0.020 0.000 0.809 92 E CB -0.387 29.324 29.700 0.019 0.000 0.749 92 E HN 0.681 nan 8.360 nan 0.000 0.450 93 Q N -0.669 119.155 119.800 0.040 0.000 2.167 93 Q HA -0.090 4.250 4.340 -0.000 0.000 0.202 93 Q C 2.282 178.313 176.000 0.051 0.000 0.970 93 Q CA 1.493 57.325 55.803 0.048 0.000 0.855 93 Q CB 0.125 28.901 28.738 0.064 0.000 0.911 93 Q HN 0.235 nan 8.270 nan 0.000 0.438 94 V N 0.448 120.394 119.914 0.053 0.000 2.407 94 V HA -0.162 3.958 4.120 -0.000 0.000 0.245 94 V C 2.164 178.249 176.094 -0.015 0.000 1.041 94 V CA 1.623 63.934 62.300 0.019 0.000 1.040 94 V CB -0.723 31.078 31.823 -0.035 0.000 0.671 94 V HN 0.345 nan 8.190 nan 0.000 0.455 95 A N -1.161 121.651 122.820 -0.014 0.000 1.969 95 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 95 A C 2.209 179.784 177.584 -0.015 0.000 1.169 95 A CA 1.522 53.546 52.037 -0.022 0.000 0.635 95 A CB -0.426 18.563 19.000 -0.017 0.000 0.810 95 A HN 0.503 nan 8.150 nan 0.000 0.445 96 Q N -1.052 118.746 119.800 -0.004 0.000 2.230 96 Q HA -0.103 4.237 4.340 -0.000 0.000 0.202 96 Q C 1.928 177.926 176.000 -0.004 0.000 0.963 96 Q CA 1.192 56.993 55.803 -0.002 0.000 0.866 96 Q CB -0.089 28.652 28.738 0.004 0.000 0.931 96 Q HN 0.586 nan 8.270 nan 0.000 0.452 97 L N 0.172 121.395 121.223 -0.001 0.000 2.109 97 L HA -0.072 4.268 4.340 -0.000 0.000 0.207 97 L C 1.856 178.713 176.870 -0.021 0.000 1.086 97 L CA 1.392 56.231 54.840 -0.002 0.000 0.760 97 L CB -0.253 41.815 42.059 0.014 0.000 0.910 97 L HN 0.152 nan 8.230 nan 0.000 0.437 98 L N -0.811 120.392 121.223 -0.034 0.000 2.492 98 L HA 0.004 4.344 4.340 -0.000 0.000 0.223 98 L C 1.296 178.138 176.870 -0.046 0.000 1.132 98 L CA 0.964 55.773 54.840 -0.052 0.000 0.850 98 L CB -0.670 41.351 42.059 -0.064 0.000 0.966 98 L HN 0.421 nan 8.230 nan 0.000 0.454 99 T N -3.702 110.833 114.554 -0.033 0.000 3.264 99 T HA 0.290 4.640 4.350 -0.000 0.000 0.257 99 T C 0.963 175.649 174.700 -0.023 0.000 0.976 99 T CA 0.135 62.219 62.100 -0.028 0.000 0.908 99 T CB 0.261 69.116 68.868 -0.022 0.000 1.082 99 T HN 0.219 nan 8.240 nan 0.000 0.567 100 G N -0.125 108.660 108.800 -0.025 0.000 4.299 100 G HA2 0.385 4.344 3.960 -0.000 0.000 0.290 100 G HA3 0.385 4.344 3.960 -0.000 0.000 0.290 100 G C 0.082 174.969 174.900 -0.022 0.000 1.019 100 G CA -0.520 44.569 45.100 -0.018 0.000 0.790 100 G HN 0.368 nan 8.290 nan 0.000 0.452 101 S N 1.816 117.497 115.700 -0.033 0.000 3.356 101 S HA -0.115 4.355 4.470 -0.000 0.000 0.376 101 S C -1.579 172.999 174.600 -0.037 0.000 0.924 101 S CA 0.359 58.535 58.200 -0.041 0.000 1.316 101 S CB -0.798 62.384 63.200 -0.030 0.000 0.922 101 S HN 0.598 nan 8.310 nan 0.000 0.553 102 P HA 0.169 nan 4.420 nan 0.000 0.269 102 P C 0.112 177.402 177.300 -0.016 0.000 1.217 102 P CA -0.031 63.052 63.100 -0.029 0.000 0.783 102 P CB 0.491 32.162 31.700 -0.048 0.000 0.898 103 E N 0.897 121.114 120.200 0.028 0.000 1.932 103 E HA 0.254 4.604 4.350 -0.000 0.000 0.275 103 E C -0.706 175.955 176.600 0.101 0.000 1.159 103 E CA 0.093 56.533 56.400 0.067 0.000 0.905 103 E CB -0.812 28.947 29.700 0.098 0.000 1.059 103 E HN 0.286 nan 8.360 nan 0.000 0.400 104 L N 2.908 124.167 121.223 0.060 0.000 2.330 104 L HA 0.515 4.855 4.340 -0.000 0.000 0.271 104 L C -0.101 176.875 176.870 0.178 0.000 1.013 104 L CA -0.911 53.973 54.840 0.073 0.000 0.816 104 L CB 1.876 43.857 42.059 -0.129 0.000 1.287 104 L HN 0.367 nan 8.230 nan 0.000 0.435 105 Q N 1.952 121.919 119.800 0.278 0.000 2.310 105 Q HA 0.366 4.706 4.340 -0.000 0.000 0.270 105 Q C -1.370 174.839 176.000 0.349 0.000 1.025 105 Q CA -0.993 54.993 55.803 0.305 0.000 0.772 105 Q CB 2.487 31.434 28.738 0.347 0.000 1.253 105 Q HN 0.459 nan 8.270 nan 0.000 0.450 106 L N 3.226 124.613 121.223 0.274 0.000 2.455 106 L HA 0.028 4.368 4.340 -0.000 0.000 0.272 106 L C 0.823 177.739 176.870 0.076 0.000 1.174 106 L CA 1.158 56.066 54.840 0.114 0.000 0.869 106 L CB 0.941 43.047 42.059 0.077 0.000 1.130 106 L HN 0.823 nan 8.230 nan 0.000 0.474 107 Q N 4.264 124.014 119.800 -0.083 0.000 2.263 107 Q HA 0.183 4.523 4.340 -0.000 0.000 0.196 107 Q C -0.666 175.403 176.000 0.115 0.000 0.965 107 Q CA 0.682 56.506 55.803 0.035 0.000 0.851 107 Q CB 0.543 29.247 28.738 -0.057 0.000 0.948 107 Q HN 0.684 nan 8.270 nan 0.000 0.516 108 F N -1.284 118.557 119.950 -0.182 0.000 2.770 108 F HA 0.521 5.048 4.527 -0.000 0.000 0.313 108 F C -1.535 174.162 175.800 -0.171 0.000 1.154 108 F CA -0.975 56.945 58.000 -0.133 0.000 0.923 108 F CB 0.782 39.733 39.000 -0.082 0.000 1.301 108 F HN -0.064 nan 8.300 nan 0.000 0.449 109 S N 1.805 117.542 115.700 0.062 0.000 2.632 109 S HA 0.801 5.271 4.470 -0.000 0.000 0.289 109 S C -1.738 173.007 174.600 0.242 0.000 1.115 109 S CA -0.683 57.505 58.200 -0.020 0.000 0.889 109 S CB 2.044 65.219 63.200 -0.042 0.000 1.116 109 S HN 1.066 nan 8.310 nan 0.000 0.486 110 N N 0.654 119.470 118.700 0.194 0.000 2.976 110 N HA 0.237 4.977 4.740 -0.000 0.000 0.249 110 N C -0.665 174.974 175.510 0.216 0.000 1.258 110 N CA 0.389 53.574 53.050 0.225 0.000 0.864 110 N CB 1.188 39.858 38.487 0.305 0.000 1.551 110 N HN 0.933 nan 8.380 nan 0.000 0.607 111 D N 1.134 121.612 120.400 0.129 0.000 4.089 111 D HA -0.291 4.349 4.640 -0.000 0.000 0.141 111 D C 1.178 177.486 176.300 0.014 0.000 0.858 111 D CA 2.829 56.883 54.000 0.089 0.000 1.094 111 D CB -1.061 39.827 40.800 0.147 0.000 0.550 111 D HN 0.512 nan 8.370 nan 0.000 0.562 112 I N -1.652 118.856 120.570 -0.102 0.000 3.564 112 I HA 0.174 4.344 4.170 -0.000 0.000 0.294 112 I C 0.148 176.031 176.117 -0.391 0.000 1.289 112 I CA 0.037 61.162 61.300 -0.293 0.000 1.325 112 I CB -0.368 37.371 38.000 -0.436 0.000 1.039 112 I HN 0.130 nan 8.210 nan 0.000 0.474 113 Y N 1.931 122.212 120.300 -0.032 0.000 2.387 113 Y HA 0.637 5.187 4.550 -0.000 0.000 0.336 113 Y C 0.353 176.135 175.900 -0.196 0.000 1.067 113 Y CA -0.793 57.257 58.100 -0.084 0.000 1.114 113 Y CB 1.658 40.089 38.460 -0.049 0.000 1.208 113 Y HN 0.156 nan 8.280 nan 0.000 0.458 114 S N -0.070 115.539 115.700 -0.151 0.000 2.543 114 S HA 0.651 5.121 4.470 -0.000 0.000 0.273 114 S C -0.858 173.394 174.600 -0.580 0.000 1.152 114 S CA -1.005 56.915 58.200 -0.465 0.000 0.910 114 S CB 1.298 64.307 63.200 -0.318 0.000 1.105 114 S HN 0.711 nan 8.310 nan 0.000 0.465 115 T N 0.061 114.058 114.554 -0.927 0.000 2.932 115 T HA 0.847 5.197 4.350 -0.000 0.000 0.289 115 T C -1.312 172.880 174.700 -0.846 0.000 1.039 115 T CA -0.634 61.069 62.100 -0.662 0.000 1.024 115 T CB 0.885 69.452 68.868 -0.501 0.000 1.090 115 T HN 0.700 nan 8.240 nan 0.000 0.496 116 Y N -1.307 118.843 120.300 -0.251 0.000 2.597 116 Y HA 0.441 4.991 4.550 -0.000 0.000 0.340 116 Y C 0.228 175.942 175.900 -0.309 0.000 1.097 116 Y CA -1.317 56.662 58.100 -0.202 0.000 1.037 116 Y CB 1.556 39.954 38.460 -0.103 0.000 1.305 116 Y HN 0.685 nan 8.280 nan 0.000 0.463 117 H N 2.229 121.349 119.070 0.084 0.000 2.527 117 H HA 0.463 5.018 4.556 -0.000 0.000 0.321 117 H C -1.153 174.069 175.328 -0.177 0.000 1.087 117 H CA -0.437 55.553 56.048 -0.096 0.000 1.337 117 H CB 2.120 31.837 29.762 -0.075 0.000 1.440 117 H HN 0.467 nan 8.280 nan 0.000 0.490 118 L N 3.566 124.627 121.223 -0.270 0.000 2.385 118 L HA 0.381 4.720 4.340 -0.000 0.000 0.273 118 L C -1.578 175.028 176.870 -0.440 0.000 0.990 118 L CA -0.458 54.253 54.840 -0.214 0.000 0.821 118 L CB 1.022 43.031 42.059 -0.083 0.000 1.279 118 L HN 0.367 nan 8.230 nan 0.000 0.412 119 F N 6.114 126.106 119.950 0.070 0.000 2.451 119 F HA 0.503 5.029 4.527 -0.000 0.000 0.367 119 F C -1.868 173.955 175.800 0.038 0.000 1.100 119 F CA -1.467 56.565 58.000 0.052 0.000 1.171 119 F CB 0.577 39.601 39.000 0.040 0.000 1.405 119 F HN 0.407 nan 8.300 nan 0.000 0.482 120 P HA 0.357 nan 4.420 nan 0.000 0.276 120 P C -2.674 174.680 177.300 0.090 0.000 1.261 120 P CA -1.668 61.493 63.100 0.102 0.000 0.800 120 P CB 0.285 32.038 31.700 0.089 0.000 1.066 121 P HA 0.146 nan 4.420 nan 0.000 0.269 121 P C 1.160 178.480 177.300 0.034 0.000 1.217 121 P CA -0.169 62.957 63.100 0.044 0.000 0.783 121 P CB 0.351 32.071 31.700 0.032 0.000 0.898 122 R N 0.953 121.467 120.500 0.022 0.000 2.204 122 R HA -0.293 4.047 4.340 -0.000 0.000 0.253 122 R C 1.839 178.139 176.300 0.000 0.000 1.172 122 R CA 1.944 58.050 56.100 0.009 0.000 0.994 122 R CB -0.250 30.050 30.300 0.001 0.000 0.874 122 R HN 0.538 nan 8.270 nan 0.000 0.462 123 Q N -0.463 119.341 119.800 0.005 0.000 2.096 123 Q HA -0.167 4.173 4.340 -0.000 0.000 0.204 123 Q C 1.515 177.509 176.000 -0.010 0.000 0.982 123 Q CA 1.440 57.244 55.803 0.001 0.000 0.850 123 Q CB -0.021 28.724 28.738 0.011 0.000 0.901 123 Q HN 0.289 nan 8.270 nan 0.000 0.422 124 L N 0.498 121.718 121.223 -0.005 0.000 2.607 124 L HA 0.061 4.401 4.340 -0.000 0.000 0.228 124 L C 0.667 177.485 176.870 -0.086 0.000 1.123 124 L CA 0.344 55.161 54.840 -0.039 0.000 0.890 124 L CB 0.120 42.190 42.059 0.019 0.000 1.103 124 L HN 0.119 nan 8.230 nan 0.000 0.468 125 N N -0.837 117.833 118.700 -0.050 0.000 2.336 125 N HA -0.024 4.716 4.740 -0.000 0.000 0.189 125 N C 0.266 175.736 175.510 -0.066 0.000 1.113 125 N CA 0.109 53.129 53.050 -0.050 0.000 0.858 125 N CB -0.123 38.358 38.487 -0.010 0.000 0.970 125 N HN 0.207 nan 8.380 nan 0.000 0.471 126 D N 0.913 121.266 120.400 -0.077 0.000 2.493 126 D HA 0.002 4.642 4.640 -0.000 0.000 0.240 126 D C -0.591 175.654 176.300 -0.091 0.000 1.142 126 D CA 0.349 54.303 54.000 -0.076 0.000 0.872 126 D CB 0.891 41.648 40.800 -0.072 0.000 1.173 126 D HN -0.216 nan 8.370 nan 0.000 0.467 127 V N 5.395 125.258 119.914 -0.085 0.000 2.407 127 V HA 0.161 4.281 4.120 -0.000 0.000 0.291 127 V C 0.507 176.544 176.094 -0.096 0.000 1.018 127 V CA -0.986 61.258 62.300 -0.093 0.000 0.842 127 V CB 1.531 33.299 31.823 -0.090 0.000 0.996 127 V HN 0.456 nan 8.190 nan 0.000 0.426 128 K N 3.087 123.428 120.400 -0.098 0.000 2.419 128 K HA 0.180 4.500 4.320 -0.000 0.000 0.282 128 K C -0.225 176.302 176.600 -0.122 0.000 1.056 128 K CA 0.310 56.538 56.287 -0.098 0.000 1.035 128 K CB 0.216 32.663 32.500 -0.090 0.000 0.921 128 K HN 0.744 nan 8.250 nan 0.000 0.472 129 T N 3.373 117.858 114.554 -0.116 0.000 2.770 129 T HA 0.227 4.577 4.350 -0.000 0.000 0.283 129 T C -0.602 174.028 174.700 -0.117 0.000 0.988 129 T CA -0.545 61.474 62.100 -0.136 0.000 0.957 129 T CB 1.569 70.354 68.868 -0.138 0.000 0.930 129 T HN 0.436 nan 8.240 nan 0.000 0.443 130 T N 2.537 117.012 114.554 -0.133 0.000 2.885 130 T HA 0.673 5.023 4.350 -0.000 0.000 0.285 130 T C -0.638 174.029 174.700 -0.055 0.000 1.019 130 T CA -0.586 61.462 62.100 -0.087 0.000 1.010 130 T CB 1.500 70.308 68.868 -0.100 0.000 1.022 130 T HN 0.335 nan 8.240 nan 0.000 0.466 131 V N 2.798 122.723 119.914 0.019 0.000 2.567 131 V HA 0.336 4.456 4.120 -0.000 0.000 0.298 131 V C -0.629 175.565 176.094 0.166 0.000 1.047 131 V CA -0.807 61.557 62.300 0.107 0.000 0.880 131 V CB 1.938 33.835 31.823 0.123 0.000 1.009 131 V HN 0.750 nan 8.190 nan 0.000 0.429 132 V N 6.051 126.086 119.914 0.202 0.000 2.259 132 V HA 0.437 4.557 4.120 -0.000 0.000 0.267 132 V C -0.739 175.513 176.094 0.263 0.000 1.051 132 V CA -0.560 61.853 62.300 0.189 0.000 0.830 132 V CB 0.352 32.280 31.823 0.176 0.000 1.080 132 V HN 0.788 nan 8.190 nan 0.000 0.467 133 Y N 5.971 126.337 120.300 0.110 0.000 2.442 133 Y HA 0.818 5.368 4.550 -0.000 0.000 0.344 133 Y C -2.554 173.386 175.900 0.067 0.000 0.976 133 Y CA -2.580 55.563 58.100 0.072 0.000 1.040 133 Y CB 1.972 40.467 38.460 0.058 0.000 1.228 133 Y HN 0.521 nan 8.280 nan 0.000 0.451 134 P HA 0.497 nan 4.420 nan 0.000 0.275 134 P C -1.334 175.971 177.300 0.009 0.000 1.227 134 P CA -0.374 62.511 63.100 -0.358 0.000 0.781 134 P CB 1.083 32.536 31.700 -0.411 0.000 0.906 135 A N 1.706 124.608 122.820 0.136 0.000 2.320 135 A HA 0.488 4.808 4.320 -0.000 0.000 0.287 135 A C 0.583 178.268 177.584 0.168 0.000 1.181 135 A CA -0.210 51.976 52.037 0.247 0.000 0.831 135 A CB 0.174 19.361 19.000 0.311 0.000 1.102 135 A HN 0.577 nan 8.150 nan 0.000 0.513 136 T N 0.149 114.778 114.554 0.124 0.000 2.852 136 T HA 0.262 4.612 4.350 -0.000 0.000 0.281 136 T C 1.215 175.907 174.700 -0.014 0.000 0.993 136 T CA 0.154 62.245 62.100 -0.015 0.000 0.933 136 T CB 0.929 69.709 68.868 -0.147 0.000 1.187 136 T HN 0.702 nan 8.240 nan 0.000 0.559 137 E N 0.185 120.353 120.200 -0.053 0.000 2.152 137 E HA 0.031 4.381 4.350 -0.000 0.000 0.192 137 E C 2.058 178.601 176.600 -0.094 0.000 0.983 137 E CA 1.137 57.508 56.400 -0.049 0.000 0.818 137 E CB -0.064 29.610 29.700 -0.044 0.000 0.758 137 E HN 0.553 nan 8.360 nan 0.000 0.467 138 K N -0.586 119.708 120.400 -0.177 0.000 2.063 138 K HA -0.217 4.103 4.320 -0.000 0.000 0.208 138 K C 1.602 178.087 176.600 -0.191 0.000 1.048 138 K CA 1.836 57.989 56.287 -0.223 0.000 0.928 138 K CB -0.175 32.127 32.500 -0.330 0.000 0.713 138 K HN 0.440 nan 8.250 nan 0.000 0.442 139 H N -0.412 118.608 119.070 -0.083 0.000 2.448 139 H HA 0.008 4.564 4.556 -0.000 0.000 0.292 139 H C 2.029 177.296 175.328 -0.100 0.000 1.035 139 H CA 0.560 56.521 56.048 -0.146 0.000 1.349 139 H CB 0.218 29.967 29.762 -0.021 0.000 1.425 139 H HN 0.098 nan 8.280 nan 0.000 0.539 140 L N 0.641 121.921 121.223 0.095 0.000 2.131 140 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 140 L C 1.900 178.751 176.870 -0.031 0.000 1.092 140 L CA 1.356 56.217 54.840 0.035 0.000 0.759 140 L CB 0.116 42.147 42.059 -0.047 0.000 0.903 140 L HN 0.217 nan 8.230 nan 0.000 0.435 141 Q N -0.560 119.207 119.800 -0.054 0.000 2.402 141 Q HA -0.121 4.219 4.340 -0.000 0.000 0.206 141 Q C 1.944 177.899 176.000 -0.075 0.000 0.919 141 Q CA 0.646 56.413 55.803 -0.061 0.000 0.923 141 Q CB 0.275 28.977 28.738 -0.060 0.000 1.048 141 Q HN 0.318 nan 8.270 nan 0.000 0.515 142 K N -1.114 119.205 120.400 -0.135 0.000 2.296 142 K HA -0.079 4.241 4.320 -0.000 0.000 0.200 142 K C 0.779 177.261 176.600 -0.196 0.000 1.048 142 K CA 0.963 57.126 56.287 -0.207 0.000 0.966 142 K CB 0.152 32.462 32.500 -0.317 0.000 0.754 142 K HN 0.328 nan 8.250 nan 0.000 0.466 143 Y N -0.317 119.964 120.300 -0.031 0.000 2.507 143 Y HA 0.096 4.646 4.550 -0.000 0.000 0.263 143 Y C 0.287 176.092 175.900 -0.158 0.000 1.093 143 Y CA -1.034 56.990 58.100 -0.128 0.000 1.285 143 Y CB 0.646 39.109 38.460 0.005 0.000 1.115 143 Y HN -0.022 nan 8.280 nan 0.000 0.533 144 L N 2.502 123.756 121.223 0.051 0.000 2.485 144 L HA 0.194 4.534 4.340 -0.000 0.000 0.279 144 L C -0.611 176.248 176.870 -0.017 0.000 1.124 144 L CA -0.003 54.841 54.840 0.006 0.000 0.888 144 L CB -0.031 42.019 42.059 -0.016 0.000 1.217 144 L HN -0.021 nan 8.230 nan 0.000 0.464 145 R N 3.408 123.892 120.500 -0.027 0.000 2.387 145 R HA 0.443 4.783 4.340 -0.000 0.000 0.314 145 R C -0.587 175.710 176.300 -0.004 0.000 0.958 145 R CA -0.578 55.508 56.100 -0.023 0.000 0.846 145 R CB 1.243 31.517 30.300 -0.043 0.000 1.147 145 R HN 0.534 nan 8.270 nan 0.000 0.447 146 Q N 1.582 121.384 119.800 0.003 0.000 2.352 146 Q HA 0.095 4.435 4.340 -0.000 0.000 0.260 146 Q C -0.382 175.626 176.000 0.013 0.000 0.976 146 Q CA -0.005 55.804 55.803 0.011 0.000 0.881 146 Q CB 0.645 29.392 28.738 0.015 0.000 1.235 146 Q HN 0.425 nan 8.270 nan 0.000 0.419 147 D N 1.454 121.864 120.400 0.016 0.000 2.399 147 D HA 0.172 4.812 4.640 -0.000 0.000 0.241 147 D C 0.130 176.439 176.300 0.015 0.000 1.133 147 D CA 0.074 54.083 54.000 0.015 0.000 0.890 147 D CB 0.717 41.528 40.800 0.017 0.000 1.201 147 D HN 0.266 nan 8.370 nan 0.000 0.432 148 L N 2.275 123.505 121.223 0.012 0.000 2.379 148 L HA 0.460 4.800 4.340 -0.000 0.000 0.269 148 L C 0.620 177.496 176.870 0.009 0.000 1.084 148 L CA -0.707 54.142 54.840 0.014 0.000 0.802 148 L CB 0.772 42.837 42.059 0.011 0.000 1.175 148 L HN 0.067 nan 8.230 nan 0.000 0.448 149 R N 2.051 122.558 120.500 0.011 0.000 2.686 149 R HA 0.517 4.857 4.340 -0.000 0.000 0.283 149 R C -1.190 175.101 176.300 -0.016 0.000 0.978 149 R CA -1.049 55.050 56.100 -0.003 0.000 0.897 149 R CB 2.129 32.428 30.300 -0.002 0.000 1.192 149 R HN 0.314 nan 8.270 nan 0.000 0.457 150 L N 2.182 123.381 121.223 -0.040 0.000 2.395 150 L HA 0.496 4.836 4.340 -0.000 0.000 0.269 150 L C -0.376 176.416 176.870 -0.131 0.000 1.133 150 L CA -0.261 54.531 54.840 -0.080 0.000 0.812 150 L CB 0.789 42.806 42.059 -0.070 0.000 1.125 150 L HN 0.593 nan 8.230 nan 0.000 0.452 151 I N 2.637 123.051 120.570 -0.261 0.000 2.752 151 I HA 0.443 4.613 4.170 -0.000 0.000 0.295 151 I C -1.155 174.709 176.117 -0.422 0.000 1.219 151 I CA -0.386 60.724 61.300 -0.318 0.000 1.030 151 I CB 1.675 39.480 38.000 -0.325 0.000 1.259 151 I HN 0.494 nan 8.210 nan 0.000 0.423 152 R N 5.398 125.755 120.500 -0.239 0.000 2.288 152 R HA 0.378 4.718 4.340 -0.000 0.000 0.326 152 R C -0.917 175.333 176.300 -0.083 0.000 0.959 152 R CA -0.648 55.356 56.100 -0.159 0.000 0.834 152 R CB 1.558 31.808 30.300 -0.083 0.000 1.157 152 R HN 0.553 nan 8.270 nan 0.000 0.470 153 E N 3.365 123.556 120.200 -0.016 0.000 2.092 153 E HA 0.111 4.461 4.350 -0.000 0.000 0.271 153 E C -0.334 176.345 176.600 0.131 0.000 0.919 153 E CA -0.440 56.037 56.400 0.129 0.000 0.760 153 E CB 1.103 31.032 29.700 0.382 0.000 1.106 153 E HN 0.557 nan 8.360 nan 0.000 0.408 154 T N 1.106 115.715 114.554 0.092 0.000 2.813 154 T HA 0.197 4.546 4.350 -0.000 0.000 0.297 154 T C 1.442 176.206 174.700 0.107 0.000 1.036 154 T CA -0.153 61.987 62.100 0.067 0.000 1.044 154 T CB 1.348 70.240 68.868 0.041 0.000 0.993 154 T HN 0.497 nan 8.240 nan 0.000 0.535 155 G N 0.635 109.475 108.800 0.067 0.000 2.513 155 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.219 155 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.219 155 G C 1.179 176.164 174.900 0.143 0.000 1.160 155 G CA 0.932 46.088 45.100 0.094 0.000 0.767 155 G HN 0.822 nan 8.290 nan 0.000 0.571 156 D N 0.766 121.222 120.400 0.095 0.000 2.144 156 D HA -0.058 4.582 4.640 -0.000 0.000 0.200 156 D C 2.050 178.406 176.300 0.093 0.000 0.978 156 D CA 0.865 54.914 54.000 0.082 0.000 0.833 156 D CB -0.292 40.537 40.800 0.048 0.000 0.961 156 D HN 0.165 nan 8.370 nan 0.000 0.470 157 D N -0.119 120.348 120.400 0.111 0.000 2.149 157 D HA -0.183 4.457 4.640 -0.000 0.000 0.198 157 D C 1.888 178.283 176.300 0.159 0.000 0.990 157 D CA 0.675 54.747 54.000 0.120 0.000 0.839 157 D CB -0.401 40.479 40.800 0.134 0.000 0.948 157 D HN 0.306 nan 8.370 nan 0.000 0.460 158 Y N 1.656 122.024 120.300 0.113 0.000 2.200 158 Y HA -0.121 4.429 4.550 -0.000 0.000 0.290 158 Y C 2.234 178.190 175.900 0.093 0.000 1.137 158 Y CA 1.555 59.736 58.100 0.134 0.000 1.163 158 Y CB 0.009 38.560 38.460 0.152 0.000 0.988 158 Y HN -0.170 nan 8.280 nan 0.000 0.518 159 R N -0.230 120.266 120.500 -0.007 0.000 2.090 159 R HA -0.093 4.247 4.340 -0.000 0.000 0.228 159 R C 1.626 177.869 176.300 -0.094 0.000 1.110 159 R CA 1.292 57.338 56.100 -0.090 0.000 0.973 159 R CB -0.209 30.116 30.300 0.042 0.000 0.869 159 R HN 0.379 nan 8.270 nan 0.000 0.440 160 N N -0.225 118.453 118.700 -0.037 0.000 2.395 160 N HA 0.017 4.757 4.740 -0.000 0.000 0.175 160 N C 1.405 176.899 175.510 -0.026 0.000 1.029 160 N CA 0.903 53.940 53.050 -0.022 0.000 0.897 160 N CB 0.428 38.918 38.487 0.005 0.000 0.991 160 N HN 0.141 nan 8.380 nan 0.000 0.441 161 I N -0.471 120.083 120.570 -0.028 0.000 3.739 161 I HA 0.074 4.244 4.170 -0.000 0.000 0.272 161 I C 1.683 177.791 176.117 -0.016 0.000 1.167 161 I CA 0.760 62.056 61.300 -0.008 0.000 1.386 161 I CB -1.117 36.894 38.000 0.019 0.000 1.490 161 I HN -0.099 nan 8.210 nan 0.000 0.452 162 T N 2.521 117.054 114.554 -0.036 0.000 2.732 162 T HA -0.071 4.279 4.350 -0.000 0.000 0.261 162 T C 1.956 176.564 174.700 -0.153 0.000 1.040 162 T CA 1.277 63.369 62.100 -0.015 0.000 1.145 162 T CB -0.345 68.613 68.868 0.150 0.000 0.866 162 T HN 0.104 nan 8.240 nan 0.000 0.427 163 L N 2.362 123.301 121.223 -0.473 0.000 1.994 163 L HA 0.038 4.378 4.340 -0.000 0.000 0.208 163 L C -1.011 175.735 176.870 -0.207 0.000 1.071 163 L CA 1.970 56.526 54.840 -0.474 0.000 0.745 163 L CB -1.426 40.208 42.059 -0.708 0.000 0.892 163 L HN 0.101 nan 8.230 nan 0.000 0.431 164 P HA -0.223 nan 4.420 nan 0.000 0.215 164 P C 1.543 178.822 177.300 -0.035 0.000 1.153 164 P CA 1.699 64.758 63.100 -0.068 0.000 0.853 164 P CB -0.374 31.303 31.700 -0.038 0.000 0.788 165 H N -0.547 118.467 119.070 -0.093 0.000 2.421 165 H HA -0.088 4.468 4.556 -0.000 0.000 0.298 165 H C 1.681 176.954 175.328 -0.091 0.000 1.087 165 H CA 0.951 56.959 56.048 -0.068 0.000 1.330 165 H CB -0.341 29.395 29.762 -0.043 0.000 1.388 165 H HN -0.038 nan 8.280 nan 0.000 0.526 166 L N 1.587 122.733 121.223 -0.130 0.000 2.217 166 L HA -0.065 4.275 4.340 -0.000 0.000 0.211 166 L C 2.017 178.755 176.870 -0.220 0.000 1.107 166 L CA 1.377 56.072 54.840 -0.241 0.000 0.783 166 L CB -0.405 41.475 42.059 -0.298 0.000 0.919 166 L HN 0.275 nan 8.230 nan 0.000 0.442 167 E N -1.641 118.464 120.200 -0.158 0.000 2.170 167 E HA -0.068 4.282 4.350 -0.000 0.000 0.191 167 E C 2.096 178.631 176.600 -0.109 0.000 0.981 167 E CA 0.913 57.248 56.400 -0.108 0.000 0.830 167 E CB -0.113 29.542 29.700 -0.074 0.000 0.775 167 E HN 0.371 nan 8.360 nan 0.000 0.470 168 S N 1.140 116.752 115.700 -0.146 0.000 2.419 168 S HA -0.087 4.383 4.470 -0.000 0.000 0.233 168 S C 0.816 175.320 174.600 -0.160 0.000 1.016 168 S CA 0.711 58.824 58.200 -0.146 0.000 0.974 168 S CB -0.037 63.056 63.200 -0.178 0.000 0.786 168 S HN 0.275 nan 8.310 nan 0.000 0.492 169 Q N 1.585 121.260 119.800 -0.208 0.000 2.296 169 Q HA 0.206 4.546 4.340 -0.000 0.000 0.263 169 Q C -0.583 175.375 176.000 -0.071 0.000 1.026 169 Q CA 0.012 55.726 55.803 -0.149 0.000 0.912 169 Q CB 0.585 29.228 28.738 -0.159 0.000 1.198 169 Q HN 0.039 nan 8.270 nan 0.000 0.407 170 S N 3.747 119.423 115.700 -0.039 0.000 4.139 170 S HA 0.101 4.571 4.470 -0.000 0.000 0.215 170 S C 0.041 174.647 174.600 0.010 0.000 1.390 170 S CA -0.406 57.788 58.200 -0.011 0.000 0.885 170 S CB -0.223 62.973 63.200 -0.007 0.000 1.560 170 S HN 0.329 nan 8.310 nan 0.000 0.449 171 L N 2.080 123.316 121.223 0.022 0.000 2.439 171 L HA 0.348 4.688 4.340 -0.000 0.000 0.269 171 L C 0.807 177.700 176.870 0.039 0.000 1.179 171 L CA 0.163 55.035 54.840 0.054 0.000 0.828 171 L CB 0.885 43.003 42.059 0.097 0.000 1.106 171 L HN 0.332 nan 8.230 nan 0.000 0.467 172 S N 3.356 119.077 115.700 0.034 0.000 2.640 172 S HA 0.566 5.036 4.470 -0.000 0.000 0.320 172 S C 0.173 174.731 174.600 -0.070 0.000 1.097 172 S CA -0.619 57.578 58.200 -0.006 0.000 1.092 172 S CB 0.148 63.359 63.200 0.018 0.000 0.988 172 S HN 0.465 nan 8.310 nan 0.000 0.470 173 I N 2.994 123.402 120.570 -0.270 0.000 3.531 173 I HA 0.455 4.625 4.170 -0.000 0.000 0.341 173 I C 1.338 176.902 176.117 -0.922 0.000 1.550 173 I CA -0.445 60.452 61.300 -0.671 0.000 1.087 173 I CB 0.498 38.068 38.000 -0.718 0.000 1.408 173 I HN 0.474 nan 8.210 nan 0.000 0.484 174 Q N 2.483 122.020 119.800 -0.438 0.000 2.170 174 Q HA -0.160 4.180 4.340 -0.000 0.000 0.203 174 Q C 1.873 177.735 176.000 -0.230 0.000 0.976 174 Q CA 2.467 58.122 55.803 -0.247 0.000 0.858 174 Q CB -0.218 28.504 28.738 -0.026 0.000 0.907 174 Q HN 0.852 nan 8.270 nan 0.000 0.433 175 W N -1.260 119.891 121.300 -0.249 0.000 2.425 175 W HA -0.046 4.614 4.660 -0.000 0.000 0.277 175 W C 1.150 177.505 176.519 -0.273 0.000 1.231 175 W CA 0.846 58.056 57.345 -0.225 0.000 1.248 175 W CB -0.768 28.552 29.460 -0.233 0.000 1.117 175 W HN -0.024 nan 8.180 nan 0.000 0.568 176 V N 1.486 120.592 119.914 -1.347 0.000 2.307 176 V HA -0.317 3.803 4.120 -0.000 0.000 0.245 176 V C 2.371 178.137 176.094 -0.547 0.000 1.045 176 V CA 1.986 63.522 62.300 -1.274 0.000 1.024 176 V CB -1.346 29.468 31.823 -1.681 0.000 0.651 176 V HN 0.140 nan 8.190 nan 0.000 0.449 177 Y N 0.419 120.448 120.300 -0.453 0.000 2.224 177 Y HA -0.210 4.340 4.550 -0.000 0.000 0.289 177 Y C 2.681 178.497 175.900 -0.140 0.000 1.146 177 Y CA 0.955 58.909 58.100 -0.245 0.000 1.182 177 Y CB -0.292 38.066 38.460 -0.170 0.000 0.983 177 Y HN 0.333 nan 8.280 nan 0.000 0.524 178 N N 0.643 119.359 118.700 0.028 0.000 2.166 178 N HA -0.149 4.591 4.740 -0.000 0.000 0.186 178 N C 1.672 177.199 175.510 0.028 0.000 1.019 178 N CA 1.277 54.350 53.050 0.038 0.000 0.856 178 N CB -0.403 38.114 38.487 0.050 0.000 0.993 178 N HN 0.381 nan 8.380 nan 0.000 0.426 179 I N 0.586 121.160 120.570 0.006 0.000 2.315 179 I HA -0.196 3.974 4.170 -0.000 0.000 0.248 179 I C 1.936 178.046 176.117 -0.011 0.000 1.117 179 I CA 0.737 62.042 61.300 0.007 0.000 1.404 179 I CB -0.127 37.880 38.000 0.012 0.000 1.071 179 I HN 0.065 nan 8.210 nan 0.000 0.419 180 L N 0.651 121.859 121.223 -0.025 0.000 2.072 180 L HA -0.176 4.164 4.340 -0.000 0.000 0.205 180 L C 1.354 178.290 176.870 0.110 0.000 1.079 180 L CA 1.355 56.187 54.840 -0.014 0.000 0.752 180 L CB -0.627 41.439 42.059 0.012 0.000 0.906 180 L HN 0.409 nan 8.230 nan 0.000 0.436 181 D N -1.759 118.689 120.400 0.079 0.000 2.388 181 D HA 0.024 4.664 4.640 -0.000 0.000 0.221 181 D C 0.441 176.766 176.300 0.041 0.000 1.133 181 D CA -0.218 53.822 54.000 0.066 0.000 0.831 181 D CB 0.065 40.888 40.800 0.039 0.000 0.962 181 D HN 0.084 nan 8.370 nan 0.000 0.502 182 K N -0.512 119.911 120.400 0.037 0.000 3.500 182 K HA -0.247 4.073 4.320 -0.000 0.000 0.313 182 K C 0.819 177.430 176.600 0.019 0.000 1.338 182 K CA 0.786 57.087 56.287 0.024 0.000 0.963 182 K CB -1.399 31.112 32.500 0.018 0.000 1.267 182 K HN 0.293 nan 8.250 nan 0.000 0.448 183 K N 0.410 120.824 120.400 0.023 0.000 2.211 183 K HA 0.006 4.326 4.320 -0.000 0.000 0.203 183 K C 1.011 177.623 176.600 0.021 0.000 1.050 183 K CA 1.263 57.562 56.287 0.020 0.000 0.945 183 K CB 0.154 32.668 32.500 0.024 0.000 0.732 183 K HN 0.366 nan 8.250 nan 0.000 0.451 184 A N 0.643 123.479 122.820 0.027 0.000 2.435 184 A HA 0.384 4.704 4.320 -0.000 0.000 0.304 184 A C -0.552 177.049 177.584 0.028 0.000 1.064 184 A CA -0.532 51.521 52.037 0.028 0.000 0.727 184 A CB 1.125 20.149 19.000 0.041 0.000 1.284 184 A HN 0.303 nan 8.150 nan 0.000 0.415 185 E N -0.625 119.587 120.200 0.020 0.000 3.286 185 E HA -0.299 4.051 4.350 -0.000 0.000 0.292 185 E C 1.119 177.731 176.600 0.019 0.000 0.928 185 E CA 0.748 57.160 56.400 0.021 0.000 0.982 185 E CB -1.988 27.733 29.700 0.036 0.000 1.500 185 E HN 1.120 nan 8.360 nan 0.000 0.441 186 A N 0.761 123.589 122.820 0.013 0.000 2.019 186 A HA -0.201 4.119 4.320 -0.000 0.000 0.219 186 A C 1.735 179.322 177.584 0.005 0.000 1.164 186 A CA 1.696 53.738 52.037 0.008 0.000 0.644 186 A CB -0.061 18.941 19.000 0.004 0.000 0.805 186 A HN 0.198 nan 8.150 nan 0.000 0.449 187 D N -0.376 120.026 120.400 0.003 0.000 2.310 187 D HA -0.083 4.557 4.640 -0.000 0.000 0.212 187 D C 1.870 178.175 176.300 0.008 0.000 0.965 187 D CA 0.806 54.806 54.000 0.000 0.000 0.879 187 D CB -0.190 40.607 40.800 -0.005 0.000 0.921 187 D HN 0.526 nan 8.370 nan 0.000 0.510 188 R N -0.062 120.449 120.500 0.018 0.000 2.300 188 R HA 0.218 4.558 4.340 -0.000 0.000 0.199 188 R C 0.749 177.083 176.300 0.057 0.000 0.920 188 R CA -0.120 56.002 56.100 0.036 0.000 1.046 188 R CB 0.543 30.866 30.300 0.038 0.000 0.984 188 R HN 0.131 nan 8.270 nan 0.000 0.493 189 I N 1.646 122.240 120.570 0.040 0.000 2.587 189 I HA -0.115 4.054 4.170 -0.000 0.000 0.284 189 I C 1.449 177.599 176.117 0.054 0.000 1.134 189 I CA -0.014 61.312 61.300 0.043 0.000 1.410 189 I CB 1.268 39.272 38.000 0.007 0.000 1.392 189 I HN -0.103 nan 8.210 nan 0.000 0.545 190 V N 7.373 127.348 119.914 0.102 0.000 2.446 190 V HA 0.017 4.137 4.120 -0.000 0.000 0.244 190 V C 0.241 176.434 176.094 0.166 0.000 1.039 190 V CA 1.047 63.422 62.300 0.126 0.000 1.045 190 V CB -0.222 31.715 31.823 0.191 0.000 0.681 190 V HN 0.642 nan 8.190 nan 0.000 0.459 191 F N -0.441 119.486 119.950 -0.038 0.000 2.665 191 F HA 0.593 5.120 4.527 -0.000 0.000 0.308 191 F C -1.033 174.651 175.800 -0.194 0.000 1.112 191 F CA -0.707 57.239 58.000 -0.090 0.000 0.972 191 F CB 1.663 40.628 39.000 -0.058 0.000 1.295 191 F HN -0.042 nan 8.300 nan 0.000 0.440 192 E N 4.118 123.817 120.200 -0.835 0.000 2.291 192 E HA 0.220 4.570 4.350 -0.000 0.000 0.276 192 E C -2.023 174.089 176.600 -0.814 0.000 0.896 192 E CA -0.812 55.198 56.400 -0.650 0.000 0.774 192 E CB 1.481 30.997 29.700 -0.307 0.000 1.227 192 E HN 0.578 nan 8.360 nan 0.000 0.413 193 N N 5.614 123.925 118.700 -0.648 0.000 2.439 193 N HA 0.232 4.972 4.740 -0.000 0.000 0.249 193 N C -1.962 173.498 175.510 -0.084 0.000 1.003 193 N CA -2.189 50.695 53.050 -0.277 0.000 0.942 193 N CB 1.468 39.929 38.487 -0.043 0.000 1.115 193 N HN 0.341 nan 8.380 nan 0.000 0.505 194 P HA 0.025 nan 4.420 nan 0.000 0.249 194 P C -0.112 177.079 177.300 -0.182 0.000 1.229 194 P CA 0.059 63.075 63.100 -0.141 0.000 0.788 194 P CB 0.173 31.784 31.700 -0.148 0.000 1.072 195 D N 1.840 122.212 120.400 -0.046 0.000 2.531 195 D HA -0.039 4.601 4.640 -0.000 0.000 0.239 195 D C -1.318 174.967 176.300 -0.025 0.000 1.144 195 D CA -1.026 52.964 54.000 -0.015 0.000 0.869 195 D CB 1.262 42.098 40.800 0.059 0.000 1.160 195 D HN 0.031 nan 8.370 nan 0.000 0.484 196 P HA -0.046 nan 4.420 nan 0.000 0.222 196 P C 0.906 178.245 177.300 0.064 0.000 1.147 196 P CA 0.628 63.709 63.100 -0.031 0.000 0.790 196 P CB 0.436 32.111 31.700 -0.041 0.000 0.780 197 S N -1.143 114.603 115.700 0.076 0.000 2.510 197 S HA 0.021 4.491 4.470 -0.000 0.000 0.230 197 S C 1.028 175.712 174.600 0.140 0.000 1.066 197 S CA 0.752 59.014 58.200 0.102 0.000 0.941 197 S CB -0.266 62.984 63.200 0.084 0.000 0.829 197 S HN 0.122 nan 8.310 nan 0.000 0.530 198 D N 1.114 121.604 120.400 0.150 0.000 2.402 198 D HA 0.295 4.935 4.640 -0.000 0.000 0.216 198 D C 0.602 177.069 176.300 0.278 0.000 1.128 198 D CA 0.076 54.187 54.000 0.186 0.000 0.833 198 D CB 0.396 41.291 40.800 0.158 0.000 0.971 198 D HN 0.313 nan 8.370 nan 0.000 0.503 199 G N 0.364 109.342 108.800 0.298 0.000 2.521 199 G HA2 0.630 4.589 3.960 -0.000 0.000 0.323 199 G HA3 0.630 4.589 3.960 -0.000 0.000 0.323 199 G C -0.603 174.620 174.900 0.538 0.000 1.211 199 G CA -0.683 44.654 45.100 0.394 0.000 0.979 199 G HN 0.120 nan 8.290 nan 0.000 0.490 200 F N -2.728 117.372 119.950 0.250 0.000 2.773 200 F HA 0.673 5.200 4.527 -0.000 0.000 0.314 200 F C -1.467 174.372 175.800 0.065 0.000 1.160 200 F CA -1.430 56.641 58.000 0.119 0.000 0.920 200 F CB 1.448 40.535 39.000 0.145 0.000 1.323 200 F HN 0.448 nan 8.300 nan 0.000 0.457 201 V N 2.461 122.383 119.914 0.014 0.000 2.487 201 V HA 0.546 4.666 4.120 -0.000 0.000 0.298 201 V C -1.156 175.048 176.094 0.183 0.000 1.028 201 V CA -0.617 61.658 62.300 -0.041 0.000 0.860 201 V CB 1.588 33.345 31.823 -0.110 0.000 0.991 201 V HN 0.787 nan 8.190 nan 0.000 0.427 202 L N 7.463 128.801 121.223 0.191 0.000 2.287 202 L HA 0.775 5.115 4.340 -0.000 0.000 0.287 202 L C -0.501 176.466 176.870 0.161 0.000 1.022 202 L CA 0.151 55.128 54.840 0.228 0.000 0.814 202 L CB 0.978 43.185 42.059 0.247 0.000 1.217 202 L HN 0.687 nan 8.230 nan 0.000 0.420 203 I N 2.624 123.290 120.570 0.159 0.000 2.865 203 I HA 0.707 4.877 4.170 -0.000 0.000 0.302 203 I C -2.628 173.604 176.117 0.192 0.000 1.140 203 I CA -2.547 58.846 61.300 0.155 0.000 1.021 203 I CB 1.932 40.005 38.000 0.121 0.000 1.233 203 I HN 0.362 nan 8.210 nan 0.000 0.427 204 P HA 0.118 nan 4.420 nan 0.000 0.271 204 P C -0.861 176.556 177.300 0.195 0.000 1.216 204 P CA 0.090 63.370 63.100 0.300 0.000 0.771 204 P CB 0.409 32.292 31.700 0.304 0.000 0.864 205 D N 1.690 122.198 120.400 0.180 0.000 2.601 205 D HA -0.112 4.528 4.640 -0.000 0.000 0.229 205 D C 1.246 177.558 176.300 0.020 0.000 1.140 205 D CA 0.444 54.439 54.000 -0.009 0.000 0.862 205 D CB 0.457 41.081 40.800 -0.293 0.000 1.192 205 D HN 0.278 nan 8.370 nan 0.000 0.480 206 L N 2.895 124.086 121.223 -0.052 0.000 2.079 206 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 206 L C 1.958 178.818 176.870 -0.017 0.000 1.081 206 L CA 1.270 56.080 54.840 -0.049 0.000 0.752 206 L CB -0.590 41.407 42.059 -0.104 0.000 0.896 206 L HN 0.587 nan 8.230 nan 0.000 0.433 207 K N -1.534 118.862 120.400 -0.006 0.000 2.493 207 K HA 0.002 4.322 4.320 -0.000 0.000 0.207 207 K C -0.523 176.165 176.600 0.147 0.000 1.033 207 K CA -0.353 55.961 56.287 0.045 0.000 1.161 207 K CB 0.045 32.570 32.500 0.041 0.000 0.873 207 K HN 0.076 nan 8.250 nan 0.000 0.491 208 W N 3.616 124.884 121.300 -0.054 0.000 2.376 208 W HA 0.235 4.895 4.660 -0.000 0.000 0.312 208 W C 0.112 176.609 176.519 -0.037 0.000 1.060 208 W CA -1.323 55.995 57.345 -0.044 0.000 1.221 208 W CB 0.976 30.419 29.460 -0.028 0.000 1.281 208 W HN 0.225 nan 8.180 nan 0.000 0.456 209 N N 2.658 121.127 118.700 -0.386 0.000 2.336 209 N HA -0.038 4.702 4.740 -0.000 0.000 0.189 209 N C 0.490 175.578 175.510 -0.704 0.000 1.113 209 N CA 0.481 53.280 53.050 -0.419 0.000 0.858 209 N CB 0.088 38.456 38.487 -0.199 0.000 0.970 209 N HN 0.703 nan 8.380 nan 0.000 0.471 210 Q N -1.582 117.302 119.800 -1.528 0.000 2.362 210 Q HA -0.291 4.049 4.340 -0.000 0.000 0.220 210 Q C 0.249 175.938 176.000 -0.518 0.000 0.713 210 Q CA 1.330 56.267 55.803 -1.444 0.000 1.345 210 Q CB -1.610 26.568 28.738 -0.934 0.000 1.570 210 Q HN 0.631 nan 8.270 nan 0.000 0.701 211 Q N 0.237 119.841 119.800 -0.326 0.000 2.444 211 Q HA -0.026 4.314 4.340 -0.000 0.000 0.206 211 Q C 0.363 176.361 176.000 -0.004 0.000 0.948 211 Q CA 0.657 56.392 55.803 -0.114 0.000 0.946 211 Q CB 0.389 29.074 28.738 -0.088 0.000 1.027 211 Q HN 0.370 nan 8.270 nan 0.000 0.513 212 Q N -1.086 118.761 119.800 0.079 0.000 2.578 212 Q HA 0.156 4.496 4.340 -0.000 0.000 0.284 212 Q C -0.427 175.751 176.000 0.296 0.000 0.960 212 Q CA -0.479 55.417 55.803 0.155 0.000 0.809 212 Q CB 0.396 29.195 28.738 0.102 0.000 1.462 212 Q HN 0.127 nan 8.270 nan 0.000 0.392 213 L N 0.588 121.917 121.223 0.176 0.000 2.509 213 L HA 0.031 4.371 4.340 -0.000 0.000 0.222 213 L C 0.779 177.613 176.870 -0.059 0.000 1.123 213 L CA 0.365 55.263 54.840 0.096 0.000 0.856 213 L CB -0.036 42.076 42.059 0.089 0.000 0.985 213 L HN 0.564 nan 8.230 nan 0.000 0.456 214 D N 0.884 121.260 120.400 -0.040 0.000 2.182 214 D HA -0.177 4.463 4.640 -0.000 0.000 0.201 214 D C 0.901 177.044 176.300 -0.263 0.000 0.986 214 D CA 1.341 55.282 54.000 -0.099 0.000 0.847 214 D CB -0.156 40.622 40.800 -0.036 0.000 0.942 214 D HN 0.498 nan 8.370 nan 0.000 0.467 215 D N 0.012 120.144 120.400 -0.447 0.000 2.696 215 D HA 0.048 4.688 4.640 -0.000 0.000 0.269 215 D C 0.488 176.109 176.300 -1.132 0.000 1.319 215 D CA -0.595 52.759 54.000 -1.076 0.000 0.826 215 D CB -0.777 39.271 40.800 -1.253 0.000 1.086 215 D HN 0.109 nan 8.370 nan 0.000 0.481 216 L N 1.227 121.811 121.223 -1.064 0.000 2.601 216 L HA 0.108 4.448 4.340 -0.000 0.000 0.277 216 L C -1.321 174.899 176.870 -1.084 0.000 1.219 216 L CA 0.390 54.196 54.840 -1.722 0.000 0.915 216 L CB 0.140 41.590 42.059 -1.015 0.000 1.160 216 L HN 0.099 nan 8.230 nan 0.000 0.494 217 Y N 5.643 125.202 120.300 -1.236 0.000 2.298 217 Y HA 0.579 5.129 4.550 -0.000 0.000 0.322 217 Y C -1.515 174.316 175.900 -0.115 0.000 1.138 217 Y CA -1.091 56.783 58.100 -0.377 0.000 1.127 217 Y CB 1.175 39.549 38.460 -0.144 0.000 1.178 217 Y HN 0.504 nan 8.280 nan 0.000 0.428 218 L N 5.987 127.424 121.223 0.356 0.000 2.333 218 L HA 0.720 5.059 4.340 -0.000 0.000 0.263 218 L C -0.969 176.117 176.870 0.361 0.000 1.014 218 L CA -0.732 54.292 54.840 0.308 0.000 0.820 218 L CB 2.579 44.728 42.059 0.150 0.000 1.352 218 L HN 0.454 nan 8.230 nan 0.000 0.421 219 I N 1.009 121.729 120.570 0.249 0.000 2.569 219 I HA 0.718 4.888 4.170 -0.000 0.000 0.296 219 I C -0.406 175.841 176.117 0.217 0.000 1.028 219 I CA -0.512 60.904 61.300 0.193 0.000 1.082 219 I CB 2.143 40.203 38.000 0.099 0.000 1.264 219 I HN 0.613 nan 8.210 nan 0.000 0.429 220 A N 6.938 129.914 122.820 0.260 0.000 2.271 220 A HA 0.777 5.097 4.320 -0.000 0.000 0.317 220 A C -0.718 177.023 177.584 0.261 0.000 1.245 220 A CA -0.467 51.753 52.037 0.305 0.000 0.857 220 A CB 0.396 19.583 19.000 0.310 0.000 1.175 220 A HN 0.480 nan 8.150 nan 0.000 0.512 221 I N 2.704 123.430 120.570 0.261 0.000 2.354 221 I HA 0.254 4.424 4.170 -0.000 0.000 0.292 221 I C 0.751 177.022 176.117 0.257 0.000 0.989 221 I CA -0.696 60.748 61.300 0.239 0.000 1.188 221 I CB 0.465 38.532 38.000 0.111 0.000 1.342 221 I HN 0.799 nan 8.210 nan 0.000 0.457 222 C N 4.789 124.259 119.300 0.285 0.000 2.601 222 C HA 0.274 4.733 4.460 -0.000 0.000 0.409 222 C C 1.851 177.019 174.990 0.297 0.000 1.293 222 C CA -0.403 58.774 59.018 0.264 0.000 2.101 222 C CB 0.294 28.116 27.740 0.137 0.000 2.639 222 C HN 0.798 nan 8.230 nan 0.000 0.592 223 H N 0.707 119.924 119.070 0.244 0.000 2.423 223 H HA 0.040 4.596 4.556 -0.000 0.000 0.297 223 H C 1.354 176.788 175.328 0.177 0.000 1.075 223 H CA 1.442 57.603 56.048 0.189 0.000 1.342 223 H CB 0.031 29.860 29.762 0.113 0.000 1.395 223 H HN 0.680 nan 8.280 nan 0.000 0.530 224 R N 1.684 122.332 120.500 0.247 0.000 2.491 224 R HA 0.079 4.419 4.340 -0.000 0.000 0.283 224 R C -0.085 176.254 176.300 0.065 0.000 1.072 224 R CA -0.173 56.006 56.100 0.132 0.000 1.048 224 R CB 0.617 30.967 30.300 0.083 0.000 0.983 224 R HN 0.185 nan 8.270 nan 0.000 0.450 225 R N 1.664 122.215 120.500 0.084 0.000 2.549 225 R HA 0.303 4.643 4.340 -0.000 0.000 0.267 225 R C 0.722 177.038 176.300 0.027 0.000 1.045 225 R CA 0.043 56.200 56.100 0.095 0.000 1.115 225 R CB 1.161 31.530 30.300 0.114 0.000 1.121 225 R HN 0.963 nan 8.270 nan 0.000 0.543 226 G N 0.653 109.482 108.800 0.048 0.000 2.225 226 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.254 226 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.254 226 G C 0.236 175.142 174.900 0.011 0.000 0.988 226 G CA -0.231 44.898 45.100 0.050 0.000 0.625 226 G HN 0.522 nan 8.290 nan 0.000 0.527 227 I N 2.060 122.574 120.570 -0.092 0.000 2.260 227 I HA 0.217 4.387 4.170 -0.000 0.000 0.297 227 I C 1.855 177.927 176.117 -0.076 0.000 1.143 227 I CA -0.484 60.732 61.300 -0.140 0.000 1.271 227 I CB 0.388 38.205 38.000 -0.306 0.000 1.461 227 I HN 0.117 nan 8.210 nan 0.000 0.530 228 R N 2.870 123.401 120.500 0.051 0.000 2.073 228 R HA -0.024 4.316 4.340 -0.000 0.000 0.229 228 R C 0.829 177.239 176.300 0.184 0.000 1.120 228 R CA 1.085 57.298 56.100 0.187 0.000 0.967 228 R CB 0.013 30.467 30.300 0.257 0.000 0.862 228 R HN 0.762 nan 8.270 nan 0.000 0.436 229 S N -2.090 113.667 115.700 0.095 0.000 2.694 229 S HA 0.066 4.536 4.470 -0.000 0.000 0.273 229 S C 0.436 174.992 174.600 -0.075 0.000 1.180 229 S CA -0.848 57.375 58.200 0.038 0.000 0.864 229 S CB 0.311 63.645 63.200 0.225 0.000 1.198 229 S HN -0.053 nan 8.310 nan 0.000 0.499 230 L N 1.475 122.613 121.223 -0.142 0.000 2.064 230 L HA -0.090 4.250 4.340 -0.000 0.000 0.216 230 L C 2.775 179.430 176.870 -0.358 0.000 1.077 230 L CA 1.927 56.524 54.840 -0.405 0.000 0.766 230 L CB -0.858 40.824 42.059 -0.629 0.000 0.890 230 L HN 0.658 nan 8.230 nan 0.000 0.435 231 R N -0.426 119.882 120.500 -0.320 0.000 2.159 231 R HA -0.123 4.217 4.340 -0.000 0.000 0.237 231 R C 1.444 177.678 176.300 -0.110 0.000 1.131 231 R CA 1.250 57.143 56.100 -0.344 0.000 0.982 231 R CB -0.825 28.987 30.300 -0.813 0.000 0.868 231 R HN 0.489 nan 8.270 nan 0.000 0.453 232 D N 0.250 120.636 120.400 -0.024 0.000 2.340 232 D HA 0.055 4.695 4.640 -0.000 0.000 0.220 232 D C 0.381 176.793 176.300 0.186 0.000 1.039 232 D CA 0.160 54.214 54.000 0.090 0.000 0.866 232 D CB 0.235 41.091 40.800 0.093 0.000 0.913 232 D HN 0.103 nan 8.370 nan 0.000 0.523 233 L N 1.466 122.761 121.223 0.121 0.000 2.361 233 L HA 0.180 4.520 4.340 -0.000 0.000 0.278 233 L C 1.045 178.047 176.870 0.219 0.000 1.113 233 L CA 0.044 55.044 54.840 0.267 0.000 0.849 233 L CB 0.798 42.879 42.059 0.037 0.000 1.155 233 L HN -0.045 nan 8.230 nan 0.000 0.452 234 T N -0.308 114.327 114.554 0.134 0.000 2.858 234 T HA 0.445 4.795 4.350 -0.000 0.000 0.285 234 T C -2.246 172.426 174.700 -0.047 0.000 1.052 234 T CA -1.878 60.218 62.100 -0.008 0.000 1.009 234 T CB 1.880 70.686 68.868 -0.103 0.000 1.241 234 T HN 0.173 nan 8.240 nan 0.000 0.542 235 P HA -0.035 nan 4.420 nan 0.000 0.223 235 P C 1.263 178.524 177.300 -0.065 0.000 1.144 235 P CA 0.848 63.933 63.100 -0.025 0.000 0.783 235 P CB 0.054 31.745 31.700 -0.015 0.000 0.771 236 E N -0.623 119.471 120.200 -0.177 0.000 2.130 236 E HA -0.239 4.111 4.350 -0.000 0.000 0.196 236 E C 1.087 177.610 176.600 -0.128 0.000 0.998 236 E CA 1.149 57.420 56.400 -0.216 0.000 0.806 236 E CB -0.281 29.186 29.700 -0.388 0.000 0.738 236 E HN 0.479 nan 8.360 nan 0.000 0.459 237 H N -0.675 118.410 119.070 0.026 0.000 2.539 237 H HA 0.105 4.661 4.556 -0.000 0.000 0.267 237 H C 1.924 177.266 175.328 0.023 0.000 0.982 237 H CA -0.318 55.742 56.048 0.021 0.000 1.146 237 H CB 0.369 30.133 29.762 0.004 0.000 1.382 237 H HN 0.130 nan 8.280 nan 0.000 0.577 238 L N 0.997 122.285 121.223 0.110 0.000 1.989 238 L HA -0.146 4.194 4.340 -0.000 0.000 0.211 238 L C -0.487 176.434 176.870 0.086 0.000 1.071 238 L CA 1.437 56.326 54.840 0.082 0.000 0.749 238 L CB -1.074 41.018 42.059 0.054 0.000 0.890 238 L HN 0.267 nan 8.230 nan 0.000 0.431 239 P HA -0.218 nan 4.420 nan 0.000 0.216 239 P C 1.681 179.050 177.300 0.114 0.000 1.153 239 P CA 1.201 64.358 63.100 0.095 0.000 0.858 239 P CB -0.006 31.746 31.700 0.088 0.000 0.789 240 L N -0.836 120.460 121.223 0.122 0.000 2.017 240 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 240 L C 2.112 179.014 176.870 0.054 0.000 1.073 240 L CA 1.907 56.818 54.840 0.117 0.000 0.745 240 L CB -1.417 40.711 42.059 0.115 0.000 0.894 240 L HN -0.121 nan 8.230 nan 0.000 0.432 241 L N -1.040 120.208 121.223 0.041 0.000 2.156 241 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 241 L C 2.735 179.606 176.870 0.002 0.000 1.095 241 L CA 0.881 55.713 54.840 -0.014 0.000 0.770 241 L CB -0.522 41.533 42.059 -0.006 0.000 0.914 241 L HN 0.231 nan 8.230 nan 0.000 0.439 242 R N -0.101 120.444 120.500 0.075 0.000 2.073 242 R HA -0.087 4.253 4.340 -0.000 0.000 0.229 242 R C 2.105 178.516 176.300 0.184 0.000 1.120 242 R CA 1.097 57.300 56.100 0.171 0.000 0.967 242 R CB -0.295 30.102 30.300 0.162 0.000 0.862 242 R HN 0.364 nan 8.270 nan 0.000 0.436 243 N N 0.985 119.764 118.700 0.133 0.000 2.120 243 N HA -0.132 4.608 4.740 -0.000 0.000 0.188 243 N C 1.821 177.318 175.510 -0.023 0.000 1.024 243 N CA 1.241 54.399 53.050 0.180 0.000 0.852 243 N CB -0.152 38.510 38.487 0.293 0.000 1.003 243 N HN 0.204 nan 8.380 nan 0.000 0.424 244 I N 0.594 120.979 120.570 -0.310 0.000 2.252 244 I HA -0.201 3.969 4.170 -0.000 0.000 0.245 244 I C 2.333 178.316 176.117 -0.223 0.000 1.102 244 I CA 0.623 61.505 61.300 -0.696 0.000 1.385 244 I CB -0.117 37.570 38.000 -0.521 0.000 1.064 244 I HN 0.134 nan 8.210 nan 0.000 0.414 245 L N 0.050 121.183 121.223 -0.150 0.000 1.994 245 L HA -0.271 4.069 4.340 -0.000 0.000 0.208 245 L C 2.521 179.272 176.870 -0.198 0.000 1.071 245 L CA 2.028 56.742 54.840 -0.211 0.000 0.745 245 L CB -0.394 41.413 42.059 -0.419 0.000 0.892 245 L HN 0.329 nan 8.230 nan 0.000 0.431 246 H N -1.757 117.330 119.070 0.029 0.000 2.451 246 H HA -0.020 4.535 4.556 -0.000 0.000 0.294 246 H C 2.244 177.579 175.328 0.013 0.000 1.028 246 H CA 0.722 56.790 56.048 0.034 0.000 1.349 246 H CB 0.255 30.038 29.762 0.035 0.000 1.444 246 H HN 0.312 nan 8.280 nan 0.000 0.538 247 Q N 0.040 119.918 119.800 0.131 0.000 2.123 247 Q HA -0.061 4.279 4.340 -0.000 0.000 0.199 247 Q C 2.501 178.352 176.000 -0.250 0.000 0.966 247 Q CA 0.997 56.800 55.803 -0.001 0.000 0.845 247 Q CB -0.022 28.882 28.738 0.277 0.000 0.907 247 Q HN 0.547 nan 8.270 nan 0.000 0.439 248 G N 0.916 109.661 108.800 -0.091 0.000 2.459 248 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.217 248 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.217 248 G C 1.270 176.029 174.900 -0.234 0.000 1.183 248 G CA 0.665 45.619 45.100 -0.244 0.000 0.776 248 G HN 0.276 nan 8.290 nan 0.000 0.552 249 Q N -0.536 119.267 119.800 0.004 0.000 2.084 249 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 249 Q C 2.518 178.508 176.000 -0.017 0.000 0.978 249 Q CA 1.381 57.213 55.803 0.049 0.000 0.844 249 Q CB -0.100 28.686 28.738 0.079 0.000 0.898 249 Q HN 0.440 nan 8.270 nan 0.000 0.426 250 E N 0.500 120.667 120.200 -0.055 0.000 2.150 250 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 250 E C 1.610 178.145 176.600 -0.108 0.000 0.985 250 E CA 1.307 57.675 56.400 -0.053 0.000 0.814 250 E CB -0.177 29.505 29.700 -0.030 0.000 0.752 250 E HN 0.338 nan 8.360 nan 0.000 0.466 251 A N 0.660 123.320 122.820 -0.267 0.000 1.930 251 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 251 A C 2.139 179.673 177.584 -0.083 0.000 1.175 251 A CA 1.228 53.115 52.037 -0.250 0.000 0.627 251 A CB -0.449 18.207 19.000 -0.573 0.000 0.815 251 A HN 0.308 nan 8.150 nan 0.000 0.443 252 I N -0.704 119.837 120.570 -0.047 0.000 2.353 252 I HA -0.156 4.014 4.170 -0.000 0.000 0.248 252 I C 2.396 178.589 176.117 0.128 0.000 1.119 252 I CA 0.997 62.367 61.300 0.117 0.000 1.417 252 I CB -1.094 36.965 38.000 0.100 0.000 1.078 252 I HN 0.330 nan 8.210 nan 0.000 0.421 253 L N 0.905 122.165 121.223 0.062 0.000 2.046 253 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 253 L C 2.603 179.496 176.870 0.038 0.000 1.077 253 L CA 1.846 56.723 54.840 0.061 0.000 0.747 253 L CB -0.720 41.364 42.059 0.041 0.000 0.896 253 L HN 0.206 nan 8.230 nan 0.000 0.432 254 Q N -0.779 119.025 119.800 0.007 0.000 2.020 254 Q HA -0.246 4.094 4.340 -0.000 0.000 0.202 254 Q C 2.474 178.440 176.000 -0.058 0.000 0.982 254 Q CA 1.843 57.640 55.803 -0.010 0.000 0.838 254 Q CB -0.210 28.526 28.738 -0.002 0.000 0.899 254 Q HN 0.339 nan 8.270 nan 0.000 0.423 255 R N -0.244 120.169 120.500 -0.145 0.000 2.090 255 R HA -0.102 4.238 4.340 -0.000 0.000 0.228 255 R C 0.999 177.017 176.300 -0.471 0.000 1.110 255 R CA 1.548 57.414 56.100 -0.390 0.000 0.973 255 R CB -0.137 29.773 30.300 -0.651 0.000 0.869 255 R HN 0.308 nan 8.270 nan 0.000 0.440 256 Y N -0.413 119.941 120.300 0.089 0.000 2.500 256 Y HA 0.388 4.938 4.550 -0.000 0.000 0.246 256 Y C 0.019 175.975 175.900 0.093 0.000 1.146 256 Y CA -0.643 57.525 58.100 0.113 0.000 1.230 256 Y CB 0.745 39.300 38.460 0.158 0.000 1.214 256 Y HN -0.157 nan 8.280 nan 0.000 0.526 257 R N -0.041 120.558 120.500 0.165 0.000 3.641 257 R HA -0.240 4.100 4.340 -0.000 0.000 0.286 257 R C -0.345 176.039 176.300 0.141 0.000 1.153 257 R CA 0.781 56.954 56.100 0.123 0.000 0.775 257 R CB -2.275 28.087 30.300 0.103 0.000 1.215 257 R HN 0.469 nan 8.270 nan 0.000 0.474 258 M N 1.156 120.859 119.600 0.173 0.000 2.088 258 M HA 0.233 4.713 4.480 -0.000 0.000 0.346 258 M C 0.218 176.590 176.300 0.120 0.000 1.111 258 M CA -0.204 55.199 55.300 0.172 0.000 1.017 258 M CB 0.941 33.655 32.600 0.190 0.000 1.568 258 M HN -0.045 nan 8.290 nan 0.000 0.445 259 K N 2.330 122.766 120.400 0.060 0.000 2.336 259 K HA 0.137 4.457 4.320 -0.000 0.000 0.262 259 K C 1.181 177.812 176.600 0.051 0.000 0.992 259 K CA 0.422 56.718 56.287 0.015 0.000 0.927 259 K CB 0.521 32.974 32.500 -0.077 0.000 0.956 259 K HN 0.951 nan 8.250 nan 0.000 0.495 260 G N 1.456 110.282 108.800 0.044 0.000 2.432 260 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.219 260 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.219 260 G C 0.832 175.763 174.900 0.053 0.000 1.135 260 G CA 1.051 46.186 45.100 0.058 0.000 0.767 260 G HN 0.844 nan 8.290 nan 0.000 0.550 261 D N -0.661 119.752 120.400 0.023 0.000 2.352 261 D HA -0.019 4.621 4.640 -0.000 0.000 0.232 261 D C 1.231 177.596 176.300 0.109 0.000 1.055 261 D CA 0.311 54.328 54.000 0.029 0.000 0.891 261 D CB -0.442 40.352 40.800 -0.010 0.000 0.897 261 D HN 0.272 nan 8.370 nan 0.000 0.529 262 H N -0.436 118.647 119.070 0.021 0.000 2.586 262 H HA 0.407 4.963 4.556 -0.000 0.000 0.273 262 H C -0.123 175.213 175.328 0.012 0.000 0.997 262 H CA -0.274 55.783 56.048 0.017 0.000 1.177 262 H CB 0.348 30.123 29.762 0.021 0.000 1.471 262 H HN 0.145 nan 8.280 nan 0.000 0.538 263 L N 1.188 122.489 121.223 0.130 0.000 2.313 263 L HA 0.389 4.729 4.340 -0.000 0.000 0.283 263 L C 0.519 177.407 176.870 0.029 0.000 1.013 263 L CA -0.635 54.251 54.840 0.077 0.000 0.816 263 L CB 2.175 44.307 42.059 0.121 0.000 1.236 263 L HN -0.104 nan 8.230 nan 0.000 0.419 264 R N 3.668 124.179 120.500 0.018 0.000 2.205 264 R HA 0.489 4.829 4.340 -0.000 0.000 0.342 264 R C -1.491 174.847 176.300 0.064 0.000 1.058 264 R CA -0.377 55.740 56.100 0.029 0.000 0.904 264 R CB 0.838 31.144 30.300 0.010 0.000 1.089 264 R HN 0.436 nan 8.270 nan 0.000 0.471 265 V N 6.836 126.720 119.914 -0.050 0.000 2.417 265 V HA 0.504 4.624 4.120 -0.000 0.000 0.291 265 V C -0.966 175.065 176.094 -0.104 0.000 1.024 265 V CA -0.646 61.459 62.300 -0.324 0.000 0.861 265 V CB 0.949 32.415 31.823 -0.596 0.000 0.985 265 V HN 0.810 nan 8.190 nan 0.000 0.436 266 Y N 3.282 123.410 120.300 -0.287 0.000 2.662 266 Y HA 0.813 5.363 4.550 -0.000 0.000 0.334 266 Y C -1.883 173.973 175.900 -0.073 0.000 1.185 266 Y CA -1.635 56.378 58.100 -0.144 0.000 1.074 266 Y CB 1.087 39.491 38.460 -0.093 0.000 1.330 266 Y HN 0.361 nan 8.280 nan 0.000 0.458 267 L N 2.536 123.828 121.223 0.115 0.000 2.334 267 L HA 0.500 4.840 4.340 -0.000 0.000 0.272 267 L C -0.270 176.772 176.870 0.287 0.000 1.020 267 L CA -0.652 54.216 54.840 0.046 0.000 0.812 267 L CB 1.402 43.410 42.059 -0.084 0.000 1.264 267 L HN 0.785 nan 8.230 nan 0.000 0.439 268 H N 0.677 119.796 119.070 0.083 0.000 2.548 268 H HA 0.273 4.829 4.556 -0.000 0.000 0.331 268 H C -1.403 173.950 175.328 0.041 0.000 1.093 268 H CA -0.445 55.656 56.048 0.089 0.000 1.367 268 H CB 1.278 31.053 29.762 0.021 0.000 1.455 268 H HN 0.484 nan 8.280 nan 0.000 0.519 269 Y N 2.797 123.155 120.300 0.096 0.000 2.429 269 Y HA 0.200 4.750 4.550 -0.000 0.000 0.342 269 Y C -0.841 174.978 175.900 -0.136 0.000 1.004 269 Y CA -1.271 56.781 58.100 -0.080 0.000 1.075 269 Y CB 0.762 39.125 38.460 -0.162 0.000 1.214 269 Y HN 0.608 nan 8.280 nan 0.000 0.455 270 L N 6.553 126.879 121.223 -1.495 0.000 3.325 270 L HA -0.185 4.155 4.340 -0.000 0.000 0.562 270 L C -2.390 174.213 176.870 -0.445 0.000 1.004 270 L CA 0.284 54.567 54.840 -0.928 0.000 1.212 270 L CB -0.904 40.632 42.059 -0.871 0.000 1.097 270 L HN 0.517 nan 8.230 nan 0.000 0.613 271 P HA 0.287 nan 4.420 nan 0.000 0.279 271 P C 0.627 177.727 177.300 -0.333 0.000 1.252 271 P CA -0.082 62.828 63.100 -0.318 0.000 0.811 271 P CB 1.187 32.622 31.700 -0.442 0.000 1.035 272 S N 1.441 117.108 115.700 -0.055 0.000 2.383 272 S HA -0.126 4.343 4.470 -0.000 0.000 0.229 272 S C 0.795 175.448 174.600 0.088 0.000 1.030 272 S CA 0.989 59.227 58.200 0.063 0.000 1.002 272 S CB -1.276 62.055 63.200 0.218 0.000 0.829 272 S HN 0.678 nan 8.310 nan 0.000 0.467 273 Y N -2.125 118.157 120.300 -0.030 0.000 2.576 273 Y HA 0.707 5.257 4.550 -0.000 0.000 0.346 273 Y C -1.217 174.604 175.900 -0.132 0.000 1.018 273 Y CA -2.201 55.881 58.100 -0.029 0.000 1.050 273 Y CB 0.687 39.203 38.460 0.094 0.000 1.280 273 Y HN -0.076 nan 8.280 nan 0.000 0.474 274 Y N 2.073 122.518 120.300 0.242 0.000 2.849 274 Y HA 0.353 4.903 4.550 -0.000 0.000 0.356 274 Y C -0.582 175.446 175.900 0.212 0.000 1.236 274 Y CA -0.214 57.972 58.100 0.143 0.000 1.508 274 Y CB -0.028 38.501 38.460 0.115 0.000 1.619 274 Y HN 0.814 nan 8.280 nan 0.000 0.513 275 H N 0.529 119.691 119.070 0.153 0.000 3.179 275 H HA 0.240 4.796 4.556 -0.000 0.000 0.331 275 H C -1.109 174.308 175.328 0.148 0.000 1.013 275 H CA -0.781 55.368 56.048 0.167 0.000 1.430 275 H CB 0.833 30.714 29.762 0.198 0.000 1.895 275 H HN 0.318 nan 8.280 nan 0.000 0.468 276 L N 6.574 127.772 121.223 -0.041 0.000 2.640 276 L HA 0.017 4.356 4.340 -0.000 0.000 0.280 276 L C -0.526 176.422 176.870 0.130 0.000 1.229 276 L CA 1.232 56.035 54.840 -0.063 0.000 0.919 276 L CB -0.366 41.593 42.059 -0.167 0.000 1.168 276 L HN 0.869 nan 8.230 nan 0.000 0.496 277 H N 2.700 121.702 119.070 -0.115 0.000 3.046 277 H HA 0.539 5.095 4.556 -0.000 0.000 0.363 277 H C -1.512 173.707 175.328 -0.183 0.000 1.203 277 H CA -0.915 55.076 56.048 -0.095 0.000 1.169 277 H CB 1.449 31.170 29.762 -0.069 0.000 1.851 277 H HN 0.252 nan 8.280 nan 0.000 0.546 278 V N 2.681 122.519 119.914 -0.127 0.000 2.540 278 V HA 0.217 4.337 4.120 -0.000 0.000 0.302 278 V C 0.062 175.989 176.094 -0.277 0.000 1.035 278 V CA -0.732 61.421 62.300 -0.246 0.000 0.873 278 V CB 1.597 33.290 31.823 -0.217 0.000 0.992 278 V HN 0.762 nan 8.190 nan 0.000 0.428 279 H N 3.889 122.661 119.070 -0.496 0.000 2.548 279 H HA 0.408 4.964 4.556 -0.000 0.000 0.331 279 H C -1.334 173.632 175.328 -0.603 0.000 1.093 279 H CA -0.002 55.740 56.048 -0.511 0.000 1.367 279 H CB 1.284 30.381 29.762 -1.108 0.000 1.455 279 H HN 0.451 nan 8.280 nan 0.000 0.519 280 F N 1.600 121.438 119.950 -0.187 0.000 2.434 280 F HA 0.177 4.704 4.527 -0.000 0.000 0.355 280 F C 0.392 176.058 175.800 -0.223 0.000 1.115 280 F CA -0.618 57.290 58.000 -0.154 0.000 1.010 280 F CB 1.632 40.587 39.000 -0.075 0.000 1.234 280 F HN 0.386 nan 8.300 nan 0.000 0.439 281 T N 0.034 114.531 114.554 -0.095 0.000 2.908 281 T HA 0.859 5.209 4.350 -0.000 0.000 0.290 281 T C -0.167 174.486 174.700 -0.077 0.000 1.034 281 T CA -1.057 60.935 62.100 -0.181 0.000 1.010 281 T CB 1.835 70.561 68.868 -0.237 0.000 1.068 281 T HN 0.652 nan 8.240 nan 0.000 0.481 282 A N 1.992 124.744 122.820 -0.113 0.000 2.462 282 A HA 0.465 4.785 4.320 -0.000 0.000 0.243 282 A C 1.268 178.833 177.584 -0.032 0.000 1.076 282 A CA -0.617 51.362 52.037 -0.096 0.000 0.773 282 A CB -0.106 18.793 19.000 -0.169 0.000 1.010 282 A HN 0.996 nan 8.150 nan 0.000 0.493 283 L N 3.231 124.413 121.223 -0.068 0.000 2.072 283 L HA 0.075 4.415 4.340 -0.000 0.000 0.205 283 L C 2.291 179.135 176.870 -0.043 0.000 1.079 283 L CA 2.699 57.513 54.840 -0.044 0.000 0.752 283 L CB -1.075 40.974 42.059 -0.016 0.000 0.906 283 L HN 0.787 nan 8.230 nan 0.000 0.436 284 G N -1.042 107.713 108.800 -0.076 0.000 2.450 284 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.220 284 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.220 284 G C 0.803 175.744 174.900 0.068 0.000 1.130 284 G CA 0.258 45.342 45.100 -0.027 0.000 0.760 284 G HN 0.371 nan 8.290 nan 0.000 0.557 285 F N 2.058 121.945 119.950 -0.105 0.000 2.462 285 F HA 0.236 4.763 4.527 -0.000 0.000 0.360 285 F C 0.432 176.189 175.800 -0.071 0.000 1.134 285 F CA -0.744 57.208 58.000 -0.080 0.000 1.148 285 F CB 0.398 39.335 39.000 -0.105 0.000 1.147 285 F HN 0.026 nan 8.300 nan 0.000 0.550 286 E N 6.035 126.072 120.200 -0.272 0.000 1.858 286 E HA 0.210 4.560 4.350 -0.000 0.000 0.267 286 E C -0.090 176.142 176.600 -0.614 0.000 1.215 286 E CA -0.410 55.790 56.400 -0.334 0.000 0.952 286 E CB 0.539 30.127 29.700 -0.188 0.000 1.058 286 E HN 0.653 nan 8.360 nan 0.000 0.407 287 A N 4.572 126.989 122.820 -0.672 0.000 2.252 287 A HA 0.561 4.881 4.320 -0.000 0.000 0.305 287 A C -2.270 175.152 177.584 -0.270 0.000 1.097 287 A CA -1.446 50.156 52.037 -0.725 0.000 0.849 287 A CB 0.257 18.980 19.000 -0.461 0.000 1.142 287 A HN 0.277 nan 8.150 nan 0.000 0.499 288 P HA 0.386 nan 4.420 nan 0.000 0.276 288 P C 0.633 177.976 177.300 0.072 0.000 1.230 288 P CA 1.297 64.401 63.100 0.006 0.000 0.776 288 P CB 0.796 32.544 31.700 0.080 0.000 0.888 289 G N 2.264 111.065 108.800 0.002 0.000 2.160 289 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.251 289 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.251 289 G C 0.768 175.667 174.900 -0.001 0.000 1.008 289 G CA 0.519 45.609 45.100 -0.016 0.000 0.724 289 G HN 0.631 nan 8.290 nan 0.000 0.514 290 S N -0.871 114.723 115.700 -0.177 0.000 2.575 290 S HA 0.490 4.960 4.470 -0.000 0.000 0.215 290 S C 1.504 175.891 174.600 -0.354 0.000 0.966 290 S CA 0.727 58.657 58.200 -0.450 0.000 0.911 290 S CB 0.592 63.530 63.200 -0.436 0.000 0.780 290 S HN 1.584 nan 8.310 nan 0.000 0.514 291 G N 0.971 109.633 108.800 -0.231 0.000 2.554 291 G HA2 0.321 4.280 3.960 -0.000 0.000 0.238 291 G HA3 0.321 4.280 3.960 -0.000 0.000 0.238 291 G C 0.815 175.601 174.900 -0.189 0.000 1.259 291 G CA -0.160 44.829 45.100 -0.185 0.000 0.843 291 G HN 0.243 nan 8.290 nan 0.000 0.582 292 V N 1.224 121.040 119.914 -0.165 0.000 2.594 292 V HA -0.109 4.011 4.120 -0.000 0.000 0.253 292 V C 2.654 178.660 176.094 -0.146 0.000 1.069 292 V CA 2.427 64.623 62.300 -0.173 0.000 1.082 292 V CB -0.358 31.383 31.823 -0.137 0.000 0.680 292 V HN 0.908 nan 8.190 nan 0.000 0.469 293 E N 0.204 120.350 120.200 -0.090 0.000 2.472 293 E HA -0.259 4.091 4.350 -0.000 0.000 0.200 293 E C 1.997 178.617 176.600 0.033 0.000 1.046 293 E CA 1.436 57.822 56.400 -0.022 0.000 0.871 293 E CB -0.081 29.609 29.700 -0.016 0.000 0.806 293 E HN 0.665 nan 8.360 nan 0.000 0.533 294 R N -0.307 120.167 120.500 -0.042 0.000 2.650 294 R HA 0.304 4.644 4.340 -0.000 0.000 0.212 294 R C 0.020 176.364 176.300 0.072 0.000 0.904 294 R CA 0.667 56.751 56.100 -0.028 0.000 1.021 294 R CB 0.831 30.974 30.300 -0.260 0.000 1.519 294 R HN 0.088 nan 8.270 nan 0.000 0.639 295 A N 1.187 123.975 122.820 -0.054 0.000 2.301 295 A HA 0.469 4.789 4.320 -0.000 0.000 0.312 295 A C -1.235 176.275 177.584 -0.123 0.000 1.182 295 A CA -0.292 51.765 52.037 0.033 0.000 0.826 295 A CB 0.335 19.107 19.000 -0.379 0.000 1.134 295 A HN 0.383 nan 8.150 nan 0.000 0.501 296 H N 2.744 121.881 119.070 0.111 0.000 2.727 296 H HA 0.274 4.830 4.556 -0.000 0.000 0.330 296 H C -0.879 174.487 175.328 0.063 0.000 0.986 296 H CA -0.503 55.586 56.048 0.067 0.000 1.251 296 H CB 1.351 31.149 29.762 0.060 0.000 1.493 296 H HN 0.557 nan 8.280 nan 0.000 0.515 297 L N 4.086 125.368 121.223 0.098 0.000 2.513 297 L HA -0.074 4.266 4.340 -0.000 0.000 0.272 297 L C 2.022 178.907 176.870 0.025 0.000 1.187 297 L CA 0.050 54.921 54.840 0.051 0.000 0.895 297 L CB 0.846 42.905 42.059 -0.000 0.000 1.147 297 L HN 0.569 nan 8.230 nan 0.000 0.483 298 L N 3.251 124.452 121.223 -0.037 0.000 2.081 298 L HA -0.285 4.055 4.340 -0.000 0.000 0.212 298 L C 2.484 179.314 176.870 -0.066 0.000 1.080 298 L CA 1.788 56.575 54.840 -0.089 0.000 0.754 298 L CB -0.079 41.868 42.059 -0.186 0.000 0.893 298 L HN 0.938 nan 8.230 nan 0.000 0.433 299 A N -0.623 122.160 122.820 -0.062 0.000 1.930 299 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 299 A C 2.024 179.603 177.584 -0.008 0.000 1.175 299 A CA 1.421 53.435 52.037 -0.038 0.000 0.627 299 A CB -0.317 18.660 19.000 -0.039 0.000 0.815 299 A HN 0.540 nan 8.150 nan 0.000 0.443 300 E N -0.294 119.907 120.200 0.001 0.000 2.158 300 E HA -0.058 4.292 4.350 -0.000 0.000 0.191 300 E C 1.933 178.551 176.600 0.031 0.000 0.982 300 E CA 0.949 57.356 56.400 0.011 0.000 0.823 300 E CB -0.176 29.538 29.700 0.024 0.000 0.766 300 E HN 0.414 nan 8.360 nan 0.000 0.468 301 V N 1.693 121.640 119.914 0.055 0.000 2.358 301 V HA -0.238 3.882 4.120 -0.000 0.000 0.246 301 V C 2.263 178.405 176.094 0.079 0.000 1.047 301 V CA 1.408 63.767 62.300 0.098 0.000 1.035 301 V CB -0.329 31.470 31.823 -0.040 0.000 0.658 301 V HN 0.227 nan 8.190 nan 0.000 0.452 302 I N -0.280 120.308 120.570 0.030 0.000 2.226 302 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 302 I C 2.527 178.659 176.117 0.025 0.000 1.100 302 I CA 1.657 62.977 61.300 0.034 0.000 1.374 302 I CB -0.277 37.744 38.000 0.034 0.000 1.057 302 I HN 0.360 nan 8.210 nan 0.000 0.413 303 E N 0.521 120.725 120.200 0.007 0.000 2.107 303 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 303 E C 1.910 178.478 176.600 -0.053 0.000 0.982 303 E CA 0.782 57.174 56.400 -0.013 0.000 0.809 303 E CB 0.007 29.698 29.700 -0.014 0.000 0.756 303 E HN 0.402 nan 8.360 nan 0.000 0.459 304 N N 0.754 119.390 118.700 -0.107 0.000 2.104 304 N HA -0.171 4.569 4.740 -0.000 0.000 0.190 304 N C 1.851 177.263 175.510 -0.163 0.000 1.024 304 N CA 0.970 53.850 53.050 -0.282 0.000 0.853 304 N CB -0.237 37.883 38.487 -0.611 0.000 1.008 304 N HN 0.163 nan 8.380 nan 0.000 0.424 305 L N 1.060 122.268 121.223 -0.025 0.000 2.093 305 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 305 L C 2.023 178.901 176.870 0.013 0.000 1.085 305 L CA 1.081 55.943 54.840 0.036 0.000 0.755 305 L CB -0.263 41.848 42.059 0.088 0.000 0.904 305 L HN 0.176 nan 8.230 nan 0.000 0.435 306 E N -1.027 119.175 120.200 0.004 0.000 2.152 306 E HA -0.173 4.177 4.350 -0.000 0.000 0.192 306 E C 2.161 178.758 176.600 -0.005 0.000 0.983 306 E CA 1.240 57.641 56.400 0.003 0.000 0.818 306 E CB -0.061 29.642 29.700 0.006 0.000 0.758 306 E HN 0.511 nan 8.360 nan 0.000 0.467 307 C N 0.484 119.773 119.300 -0.019 0.000 2.563 307 C HA 0.062 4.522 4.460 -0.000 0.000 0.268 307 C C 0.674 175.661 174.990 -0.004 0.000 1.365 307 C CA -0.147 58.862 59.018 -0.015 0.000 1.754 307 C CB -0.296 27.427 27.740 -0.028 0.000 1.932 307 C HN 0.321 nan 8.230 nan 0.000 0.536 308 D N -1.085 119.315 120.400 -0.001 0.000 2.881 308 D HA 0.159 4.799 4.640 -0.000 0.000 0.238 308 D C -2.110 174.207 176.300 0.029 0.000 1.368 308 D CA -0.779 53.235 54.000 0.023 0.000 0.871 308 D CB 0.464 41.307 40.800 0.073 0.000 1.516 308 D HN -0.105 nan 8.370 nan 0.000 0.544 309 P HA -0.089 nan 4.420 nan 0.000 0.217 309 P C 0.739 178.063 177.300 0.040 0.000 1.148 309 P CA 0.960 64.076 63.100 0.027 0.000 0.828 309 P CB 0.215 31.923 31.700 0.013 0.000 0.783 310 R N -2.589 117.927 120.500 0.026 0.000 2.426 310 R HA 0.100 4.440 4.340 -0.000 0.000 0.263 310 R C 1.711 178.003 176.300 -0.013 0.000 0.961 310 R CA -0.128 55.982 56.100 0.016 0.000 1.086 310 R CB -0.740 29.559 30.300 -0.001 0.000 1.186 310 R HN 0.297 nan 8.270 nan 0.000 0.537 311 H N 0.155 119.137 119.070 -0.147 0.000 2.265 311 H HA -0.234 4.322 4.556 -0.000 0.000 0.293 311 H C 0.878 175.974 175.328 -0.388 0.000 1.089 311 H CA 2.253 58.107 56.048 -0.324 0.000 1.244 311 H CB -0.011 29.438 29.762 -0.522 0.000 1.355 311 H HN 0.270 nan 8.280 nan 0.000 0.485 312 Y N -0.676 119.663 120.300 0.065 0.000 2.583 312 Y HA -0.042 4.508 4.550 -0.000 0.000 0.293 312 Y C 2.054 177.873 175.900 -0.135 0.000 1.157 312 Y CA 0.203 58.264 58.100 -0.065 0.000 1.315 312 Y CB 0.331 38.744 38.460 -0.079 0.000 1.021 312 Y HN 0.318 nan 8.280 nan 0.000 0.536 313 Q N -0.579 119.228 119.800 0.012 0.000 2.297 313 Q HA -0.035 4.305 4.340 -0.000 0.000 0.203 313 Q C 1.855 177.842 176.000 -0.020 0.000 0.931 313 Q CA 0.917 56.722 55.803 0.004 0.000 0.885 313 Q CB 0.161 28.921 28.738 0.037 0.000 0.991 313 Q HN 0.475 nan 8.270 nan 0.000 0.498 314 Q N -0.555 119.199 119.800 -0.076 0.000 2.259 314 Q HA 0.114 4.454 4.340 -0.000 0.000 0.201 314 Q C 0.267 176.190 176.000 -0.129 0.000 0.938 314 Q CA 0.294 56.044 55.803 -0.088 0.000 0.872 314 Q CB 0.528 29.204 28.738 -0.103 0.000 0.971 314 Q HN 0.079 nan 8.270 nan 0.000 0.494 315 R N 1.176 121.533 120.500 -0.239 0.000 2.577 315 R HA 0.265 4.605 4.340 -0.000 0.000 0.269 315 R C -0.152 176.063 176.300 -0.141 0.000 1.084 315 R CA 0.124 56.059 56.100 -0.275 0.000 1.163 315 R CB 0.468 30.416 30.300 -0.587 0.000 1.100 315 R HN -0.027 nan 8.270 nan 0.000 0.547 316 T N 2.779 117.278 114.554 -0.092 0.000 2.817 316 T HA 0.416 4.766 4.350 -0.000 0.000 0.293 316 T C 0.265 174.979 174.700 0.023 0.000 0.964 316 T CA -0.381 61.710 62.100 -0.015 0.000 1.085 316 T CB 0.514 69.374 68.868 -0.013 0.000 0.921 316 T HN 0.177 nan 8.240 nan 0.000 0.502 317 L N 2.798 124.076 121.223 0.093 0.000 2.334 317 L HA 0.523 4.863 4.340 -0.000 0.000 0.276 317 L C 0.293 177.304 176.870 0.234 0.000 1.014 317 L CA -0.880 54.077 54.840 0.195 0.000 0.815 317 L CB 1.857 43.999 42.059 0.137 0.000 1.268 317 L HN 0.545 nan 8.230 nan 0.000 0.428 318 T N 3.074 117.772 114.554 0.241 0.000 2.770 318 T HA 0.674 5.024 4.350 -0.000 0.000 0.283 318 T C -0.630 174.206 174.700 0.227 0.000 0.988 318 T CA -0.315 61.832 62.100 0.078 0.000 0.957 318 T CB 0.610 69.503 68.868 0.041 0.000 0.930 318 T HN 0.392 nan 8.240 nan 0.000 0.443 319 F N 0.400 120.436 119.950 0.142 0.000 2.726 319 F HA 0.941 5.468 4.527 -0.000 0.000 0.324 319 F C -0.864 174.958 175.800 0.037 0.000 1.140 319 F CA -1.955 56.104 58.000 0.097 0.000 0.964 319 F CB 0.795 39.859 39.000 0.107 0.000 1.399 319 F HN 0.571 nan 8.300 nan 0.000 0.491 320 A N 1.312 124.301 122.820 0.282 0.000 2.355 320 A HA 0.885 5.205 4.320 -0.000 0.000 0.324 320 A C -1.575 176.132 177.584 0.205 0.000 1.117 320 A CA -0.816 51.305 52.037 0.141 0.000 0.785 320 A CB 1.325 20.361 19.000 0.060 0.000 1.254 320 A HN 0.814 nan 8.150 nan 0.000 0.453 321 L N 1.558 122.863 121.223 0.136 0.000 2.401 321 L HA 0.500 4.840 4.340 -0.000 0.000 0.266 321 L C 0.158 177.069 176.870 0.068 0.000 0.991 321 L CA -0.817 54.100 54.840 0.128 0.000 0.818 321 L CB 2.196 44.350 42.059 0.158 0.000 1.321 321 L HN 0.837 nan 8.230 nan 0.000 0.413 322 R N 0.877 121.411 120.500 0.058 0.000 2.640 322 R HA 0.093 4.433 4.340 -0.000 0.000 0.270 322 R C 1.001 177.323 176.300 0.036 0.000 1.024 322 R CA 0.372 56.496 56.100 0.039 0.000 1.085 322 R CB 0.587 30.909 30.300 0.037 0.000 0.963 322 R HN 0.832 nan 8.270 nan 0.000 0.426 323 A N 2.336 125.172 122.820 0.026 0.000 2.070 323 A HA -0.162 4.158 4.320 -0.000 0.000 0.220 323 A C 1.080 178.675 177.584 0.020 0.000 1.159 323 A CA 1.680 53.729 52.037 0.020 0.000 0.656 323 A CB -0.239 18.770 19.000 0.016 0.000 0.800 323 A HN 0.846 nan 8.150 nan 0.000 0.453 324 D N -0.934 119.480 120.400 0.023 0.000 2.368 324 D HA 0.052 4.692 4.640 -0.000 0.000 0.218 324 D C -0.221 176.097 176.300 0.029 0.000 1.112 324 D CA -0.358 53.655 54.000 0.023 0.000 0.834 324 D CB -0.294 40.519 40.800 0.021 0.000 0.953 324 D HN 0.173 nan 8.370 nan 0.000 0.505 325 D N 1.278 121.698 120.400 0.034 0.000 2.343 325 D HA 0.099 4.739 4.640 -0.000 0.000 0.255 325 D C -1.454 174.856 176.300 0.017 0.000 1.187 325 D CA -2.047 51.979 54.000 0.042 0.000 0.875 325 D CB 1.952 42.786 40.800 0.056 0.000 1.136 325 D HN -0.130 nan 8.370 nan 0.000 0.469 326 P HA -0.177 nan 4.420 nan 0.000 0.216 326 P C 1.584 178.792 177.300 -0.155 0.000 1.150 326 P CA 0.535 63.620 63.100 -0.025 0.000 0.843 326 P CB 0.168 31.904 31.700 0.061 0.000 0.787 327 L N -0.998 120.069 121.223 -0.259 0.000 2.079 327 L HA -0.145 4.194 4.340 -0.000 0.000 0.210 327 L C 2.122 178.940 176.870 -0.087 0.000 1.081 327 L CA 1.598 56.251 54.840 -0.313 0.000 0.752 327 L CB -1.441 40.495 42.059 -0.204 0.000 0.896 327 L HN -0.133 nan 8.230 nan 0.000 0.433 328 L N -0.194 121.019 121.223 -0.017 0.000 2.012 328 L HA -0.249 4.091 4.340 -0.000 0.000 0.210 328 L C 2.558 179.422 176.870 -0.011 0.000 1.073 328 L CA 2.107 56.955 54.840 0.013 0.000 0.748 328 L CB -0.800 41.273 42.059 0.023 0.000 0.891 328 L HN 0.280 nan 8.230 nan 0.000 0.431 329 K N -0.870 119.515 120.400 -0.025 0.000 2.057 329 K HA -0.092 4.228 4.320 -0.000 0.000 0.206 329 K C 2.054 178.638 176.600 -0.027 0.000 1.050 329 K CA 1.477 57.751 56.287 -0.021 0.000 0.935 329 K CB -0.301 32.189 32.500 -0.017 0.000 0.715 329 K HN 0.352 nan 8.250 nan 0.000 0.439 330 L N 0.225 121.417 121.223 -0.052 0.000 2.042 330 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 330 L C 2.257 179.115 176.870 -0.020 0.000 1.076 330 L CA 1.218 56.031 54.840 -0.046 0.000 0.749 330 L CB -0.446 41.557 42.059 -0.094 0.000 0.893 330 L HN 0.196 nan 8.230 nan 0.000 0.432 331 L N -0.973 120.243 121.223 -0.012 0.000 2.027 331 L HA -0.228 4.112 4.340 -0.000 0.000 0.206 331 L C 2.726 179.597 176.870 0.002 0.000 1.074 331 L CA 1.266 56.114 54.840 0.013 0.000 0.745 331 L CB -0.423 41.660 42.059 0.040 0.000 0.898 331 L HN 0.282 nan 8.230 nan 0.000 0.433 332 Q N -0.157 119.639 119.800 -0.006 0.000 2.061 332 Q HA -0.266 4.074 4.340 -0.000 0.000 0.204 332 Q C 2.137 178.133 176.000 -0.006 0.000 0.984 332 Q CA 1.941 57.739 55.803 -0.009 0.000 0.846 332 Q CB -0.080 28.652 28.738 -0.010 0.000 0.902 332 Q HN 0.500 nan 8.270 nan 0.000 0.421 333 E N -0.117 120.080 120.200 -0.005 0.000 2.150 333 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 333 E C 1.757 178.357 176.600 -0.001 0.000 0.985 333 E CA 0.818 57.217 56.400 -0.003 0.000 0.814 333 E CB -0.035 29.663 29.700 -0.003 0.000 0.752 333 E HN 0.347 nan 8.360 nan 0.000 0.466 334 A N 0.616 123.437 122.820 0.001 0.000 2.016 334 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 334 A C 1.907 179.494 177.584 0.005 0.000 1.162 334 A CA 0.881 52.921 52.037 0.005 0.000 0.662 334 A CB -0.014 18.992 19.000 0.010 0.000 0.812 334 A HN 0.123 nan 8.150 nan 0.000 0.450 335 Q N -0.692 119.110 119.800 0.003 0.000 2.402 335 Q HA 0.017 4.357 4.340 -0.000 0.000 0.206 335 Q C 1.050 177.049 176.000 -0.002 0.000 0.919 335 Q CA 0.404 56.207 55.803 0.001 0.000 0.923 335 Q CB 0.218 28.954 28.738 -0.003 0.000 1.048 335 Q HN 0.926 nan 8.270 nan 0.000 0.515 336 Q N 0.000 119.798 119.800 -0.003 0.000 2.315 336 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 336 Q CA 0.000 55.800 55.803 -0.004 0.000 1.022 336 Q CB 0.000 28.735 28.738 -0.006 0.000 1.108 336 Q HN 0.000 nan 8.270 nan 0.000 0.481