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 2b2c_1_B DATA FIRST_RESID 3 DATA SEQUENCE KLHKGWFTEF SPDDLXXXXX XXXXXXXXXX XXXXXXXXGA WPGQAFSLQV DATA SEQUENCE KKVLFHEKSK YQDVLVFEST TYGNVLVLDG IVQATERDEF SYQEMLAHLP DATA SEQUENCE MFAHPDPKRV LIIGGGDGGI LREVLKHESV EKVTMCEIDE MVIDVAKKFL DATA SEQUENCE PGMSCGFSHP KLDLFCGDGF EFLKNHKNEF DVIITDSXXX XXXXXXXXXX DATA SEQUENCE SYYELLRDAL KEDGILSSQG ESVWLHLPLI AHLVAFNRKI FPAVTYAQSI DATA SEQUENCE VSTYPSGSMG YLICAKNANR DVTTPARTLT AEQIKALNLR FYNSEVHKAA DATA SEQUENCE FVLPQFVKNA LE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.839 176.600 0.398 0.000 0.988 3 K CA 0.000 56.508 56.287 0.368 0.000 0.838 3 K CB 0.000 32.750 32.500 0.417 0.000 1.064 4 L N 1.719 123.155 121.223 0.354 0.000 2.380 4 L HA 0.170 4.502 4.340 -0.013 0.000 0.273 4 L C 0.982 178.008 176.870 0.260 0.000 1.138 4 L CA 0.308 55.312 54.840 0.274 0.000 0.832 4 L CB 0.547 42.690 42.059 0.141 0.000 1.124 4 L HN 0.121 nan 8.230 nan 0.000 0.454 5 H N 1.064 120.190 119.070 0.093 0.000 4.756 5 H HA 0.350 4.898 4.556 -0.012 0.000 0.239 5 H C -0.163 175.219 175.328 0.090 0.000 1.372 5 H CA -0.351 55.751 56.048 0.091 0.000 0.781 5 H CB 0.333 30.155 29.762 0.100 0.000 1.367 5 H HN 0.331 nan 8.280 nan 0.000 0.487 6 K N 1.187 121.776 120.400 0.315 0.000 3.006 6 K HA 0.272 4.584 4.320 -0.013 0.000 0.265 6 K C 0.125 176.864 176.600 0.232 0.000 1.279 6 K CA 0.492 56.919 56.287 0.232 0.000 1.229 6 K CB 0.053 32.698 32.500 0.242 0.000 1.555 6 K HN 0.812 nan 8.250 nan 0.000 0.300 7 G N 0.349 109.203 108.800 0.092 0.000 2.153 7 G HA2 -0.250 3.702 3.960 -0.013 0.000 0.252 7 G HA3 -0.250 3.702 3.960 -0.013 0.000 0.252 7 G C -0.751 173.997 174.900 -0.253 0.000 0.994 7 G CA -0.255 44.794 45.100 -0.085 0.000 0.698 7 G HN 0.465 nan 8.290 nan 0.000 0.521 8 W N -0.754 120.521 121.300 -0.042 0.000 2.781 8 W HA 0.668 5.325 4.660 -0.004 0.000 0.333 8 W C -0.242 176.236 176.519 -0.069 0.000 1.047 8 W CA -1.459 55.840 57.345 -0.077 0.000 1.236 8 W CB 1.088 30.492 29.460 -0.094 0.000 1.394 8 W HN 0.146 nan 8.180 nan 0.000 0.466 9 F N 3.377 123.305 119.950 -0.036 0.000 2.408 9 F HA 0.635 5.155 4.527 -0.011 0.000 0.344 9 F C 0.081 175.864 175.800 -0.030 0.000 1.112 9 F CA -0.044 57.915 58.000 -0.068 0.000 1.096 9 F CB 1.042 39.919 39.000 -0.207 0.000 1.129 9 F HN 0.029 nan 8.300 nan 0.000 0.486 10 T N 5.860 119.789 114.554 -1.042 0.000 2.833 10 T HA 0.119 4.461 4.350 -0.013 0.000 0.297 10 T C -0.472 173.532 174.700 -1.160 0.000 1.015 10 T CA -0.560 60.932 62.100 -1.012 0.000 0.963 10 T CB 0.747 69.006 68.868 -1.015 0.000 0.955 10 T HN 0.649 nan 8.240 nan 0.000 0.449 11 E N 4.237 124.009 120.200 -0.714 0.000 1.775 11 E HA 0.154 4.497 4.350 -0.013 0.000 0.266 11 E C -0.592 176.015 176.600 0.011 0.000 1.191 11 E CA -0.233 56.059 56.400 -0.180 0.000 1.048 11 E CB -0.045 29.747 29.700 0.154 0.000 1.081 11 E HN 0.477 nan 8.360 nan 0.000 0.434 12 F N 1.182 121.168 119.950 0.059 0.000 2.444 12 F HA 0.024 4.541 4.527 -0.016 0.000 0.331 12 F C 1.381 177.238 175.800 0.095 0.000 1.167 12 F CA -0.157 57.895 58.000 0.087 0.000 1.262 12 F CB 1.037 40.017 39.000 -0.033 0.000 1.196 12 F HN 0.172 nan 8.300 nan 0.000 0.583 13 S N 2.544 118.285 115.700 0.069 0.000 2.549 13 S HA 0.115 4.577 4.470 -0.013 0.000 0.283 13 S C -1.426 172.977 174.600 -0.327 0.000 1.320 13 S CA -1.313 56.498 58.200 -0.648 0.000 1.058 13 S CB 0.899 63.686 63.200 -0.689 0.000 0.882 13 S HN 0.309 nan 8.310 nan 0.000 0.498 14 P HA -0.130 nan 4.420 nan 0.000 0.218 14 P C -0.391 176.817 177.300 -0.152 0.000 1.150 14 P CA 1.083 64.062 63.100 -0.202 0.000 0.841 14 P CB -0.147 31.423 31.700 -0.217 0.000 0.784 15 D N 0.921 121.214 120.400 -0.178 0.000 2.422 15 D HA 0.007 4.639 4.640 -0.013 0.000 0.263 15 D C 0.058 176.281 176.300 -0.129 0.000 1.334 15 D CA 0.684 54.606 54.000 -0.130 0.000 1.105 15 D CB -0.435 40.294 40.800 -0.118 0.000 1.107 15 D HN 0.143 nan 8.370 nan 0.000 0.522 16 D N 2.415 122.740 120.400 -0.125 0.000 2.968 16 D HA 0.252 4.884 4.640 -0.013 0.000 0.301 16 D C -0.949 175.270 176.300 -0.136 0.000 1.226 16 D CA -0.345 53.556 54.000 -0.165 0.000 0.746 16 D CB -0.044 40.668 40.800 -0.146 0.000 1.278 16 D HN 0.126 nan 8.370 nan 0.000 0.544 42 A N -0.019 122.821 122.820 0.033 0.000 2.284 42 A HA 0.771 5.083 4.320 -0.013 0.000 0.317 42 A C -0.620 177.111 177.584 0.245 0.000 1.120 42 A CA -0.528 51.456 52.037 -0.088 0.000 0.900 42 A CB 0.423 19.267 19.000 -0.259 0.000 1.319 42 A HN 0.984 nan 8.150 nan 0.000 0.494 43 W N -0.459 120.906 121.300 0.109 0.000 1.950 43 W HA 0.514 5.165 4.660 -0.015 0.000 0.289 43 W C -2.867 173.670 176.519 0.031 0.000 0.883 43 W CA -2.537 54.839 57.345 0.051 0.000 2.031 43 W CB -0.349 29.111 29.460 0.000 0.000 2.266 43 W HN 0.350 nan 8.180 nan 0.000 0.400 44 P HA 0.225 nan 4.420 nan 0.000 0.271 44 P C 1.011 178.352 177.300 0.069 0.000 1.216 44 P CA 1.113 64.220 63.100 0.012 0.000 0.771 44 P CB 1.442 33.136 31.700 -0.010 0.000 0.864 45 G N 1.496 110.339 108.800 0.071 0.000 2.134 45 G HA2 -0.133 3.819 3.960 -0.013 0.000 0.209 45 G HA3 -0.133 3.819 3.960 -0.013 0.000 0.209 45 G C -0.216 174.731 174.900 0.078 0.000 0.993 45 G CA 0.263 45.400 45.100 0.062 0.000 0.669 45 G HN 0.893 nan 8.290 nan 0.000 0.519 46 Q N -1.757 118.126 119.800 0.137 0.000 2.575 46 Q HA 0.835 5.167 4.340 -0.013 0.000 0.290 46 Q C -0.824 175.278 176.000 0.170 0.000 0.963 46 Q CA -0.583 55.288 55.803 0.113 0.000 0.783 46 Q CB 1.594 30.383 28.738 0.085 0.000 1.467 46 Q HN 1.818 nan 8.270 nan 0.000 0.402 47 A N 0.642 123.489 122.820 0.045 0.000 2.599 47 A HA 0.700 5.012 4.320 -0.013 0.000 0.294 47 A C -2.316 175.222 177.584 -0.077 0.000 1.055 47 A CA -0.619 51.399 52.037 -0.030 0.000 0.683 47 A CB 1.495 20.314 19.000 -0.302 0.000 1.278 47 A HN 0.680 nan 8.150 nan 0.000 0.412 48 F N 1.364 121.166 119.950 -0.247 0.000 2.508 48 F HA 0.800 5.319 4.527 -0.014 0.000 0.325 48 F C -0.114 175.564 175.800 -0.203 0.000 1.090 48 F CA -0.300 57.572 58.000 -0.213 0.000 0.945 48 F CB 2.256 41.135 39.000 -0.202 0.000 1.156 48 F HN 0.522 nan 8.300 nan 0.000 0.463 49 S N 5.584 120.663 115.700 -1.035 0.000 2.536 49 S HA 0.724 5.186 4.470 -0.013 0.000 0.287 49 S C -1.244 173.087 174.600 -0.448 0.000 1.101 49 S CA -0.735 57.117 58.200 -0.579 0.000 0.950 49 S CB 1.806 64.789 63.200 -0.362 0.000 1.056 49 S HN 0.606 nan 8.310 nan 0.000 0.481 50 L N 2.061 123.277 121.223 -0.011 0.000 2.365 50 L HA 0.504 4.836 4.340 -0.013 0.000 0.273 50 L C -0.068 176.754 176.870 -0.080 0.000 1.000 50 L CA -0.593 54.266 54.840 0.033 0.000 0.819 50 L CB 1.975 44.122 42.059 0.146 0.000 1.284 50 L HN 0.609 nan 8.230 nan 0.000 0.418 51 Q N 1.922 121.393 119.800 -0.549 0.000 2.286 51 Q HA 0.361 4.694 4.340 -0.013 0.000 0.257 51 Q C -1.189 174.555 176.000 -0.427 0.000 0.941 51 Q CA -0.464 54.703 55.803 -1.060 0.000 0.912 51 Q CB 1.501 29.470 28.738 -1.283 0.000 1.192 51 Q HN 0.418 nan 8.270 nan 0.000 0.410 52 V N 5.270 124.918 119.914 -0.443 0.000 2.394 52 V HA 0.125 4.237 4.120 -0.013 0.000 0.282 52 V C 0.923 176.916 176.094 -0.168 0.000 1.031 52 V CA -0.333 61.805 62.300 -0.269 0.000 0.881 52 V CB 1.425 32.971 31.823 -0.462 0.000 0.982 52 V HN 0.876 nan 8.190 nan 0.000 0.451 53 K N 3.714 124.091 120.400 -0.040 0.000 2.044 53 K HA 0.100 4.412 4.320 -0.013 0.000 0.204 53 K C 0.271 176.863 176.600 -0.013 0.000 1.045 53 K CA 0.945 57.217 56.287 -0.024 0.000 0.951 53 K CB 0.313 32.824 32.500 0.018 0.000 0.738 53 K HN 0.805 nan 8.250 nan 0.000 0.443 54 K N -0.582 119.832 120.400 0.023 0.000 2.578 54 K HA 0.250 4.562 4.320 -0.013 0.000 0.269 54 K C -1.014 175.624 176.600 0.063 0.000 0.941 54 K CA -0.904 55.398 56.287 0.025 0.000 0.847 54 K CB 1.928 34.449 32.500 0.036 0.000 1.397 54 K HN -0.238 nan 8.250 nan 0.000 0.422 55 V N 2.782 122.721 119.914 0.041 0.000 2.843 55 V HA 0.034 4.146 4.120 -0.013 0.000 0.305 55 V C 0.644 176.771 176.094 0.055 0.000 1.065 55 V CA -0.337 62.005 62.300 0.070 0.000 1.116 55 V CB 0.844 32.702 31.823 0.058 0.000 0.968 55 V HN 0.720 nan 8.190 nan 0.000 0.487 56 L N 3.371 124.599 121.223 0.009 0.000 2.920 56 L HA 0.492 4.824 4.340 -0.013 0.000 0.257 56 L C -0.280 176.546 176.870 -0.072 0.000 1.150 56 L CA 0.814 55.611 54.840 -0.071 0.000 0.959 56 L CB 0.469 42.380 42.059 -0.246 0.000 1.321 56 L HN 0.697 nan 8.230 nan 0.000 0.555 57 F N -0.508 119.319 119.950 -0.204 0.000 2.740 57 F HA 0.326 4.845 4.527 -0.013 0.000 0.312 57 F C -1.156 174.648 175.800 0.008 0.000 1.121 57 F CA -0.836 57.086 58.000 -0.129 0.000 0.977 57 F CB 0.824 39.631 39.000 -0.321 0.000 1.265 57 F HN 0.034 nan 8.300 nan 0.000 0.443 58 H N 3.147 121.998 119.070 -0.366 0.000 3.402 58 H HA 0.342 4.890 4.556 -0.013 0.000 0.377 58 H C -1.690 173.483 175.328 -0.258 0.000 1.563 58 H CA -0.391 55.590 56.048 -0.111 0.000 1.661 58 H CB 0.735 30.475 29.762 -0.035 0.000 2.223 58 H HN 0.674 nan 8.280 nan 0.000 0.569 59 E N 2.047 122.274 120.200 0.045 0.000 2.378 59 E HA 0.327 4.669 4.350 -0.013 0.000 0.265 59 E C -1.170 175.538 176.600 0.179 0.000 0.932 59 E CA -1.024 55.382 56.400 0.011 0.000 0.795 59 E CB 2.126 31.769 29.700 -0.094 0.000 1.296 59 E HN 0.307 nan 8.360 nan 0.000 0.438 60 K N 1.265 121.721 120.400 0.093 0.000 2.293 60 K HA 0.375 4.687 4.320 -0.013 0.000 0.267 60 K C -0.398 176.249 176.600 0.079 0.000 1.010 60 K CA -0.371 55.976 56.287 0.099 0.000 0.875 60 K CB 0.857 33.389 32.500 0.053 0.000 1.106 60 K HN 0.642 nan 8.250 nan 0.000 0.450 61 S N 2.915 118.675 115.700 0.101 0.000 2.632 61 S HA 0.123 4.585 4.470 -0.013 0.000 0.267 61 S C 0.752 175.323 174.600 -0.047 0.000 1.193 61 S CA -0.457 57.776 58.200 0.054 0.000 1.003 61 S CB 0.695 63.965 63.200 0.118 0.000 1.073 61 S HN 0.731 nan 8.310 nan 0.000 0.553 62 K N -0.553 119.718 120.400 -0.215 0.000 2.551 62 K HA 0.097 4.409 4.320 -0.013 0.000 0.192 62 K C 0.010 176.283 176.600 -0.544 0.000 1.027 62 K CA 0.640 56.682 56.287 -0.408 0.000 1.059 62 K CB -0.423 31.769 32.500 -0.514 0.000 0.831 62 K HN 0.671 nan 8.250 nan 0.000 0.508 63 Y N 0.890 121.210 120.300 0.034 0.000 2.784 63 Y HA 0.129 4.671 4.550 -0.013 0.000 0.267 63 Y C 0.391 176.318 175.900 0.044 0.000 1.117 63 Y CA -0.529 57.590 58.100 0.033 0.000 1.231 63 Y CB 0.578 39.052 38.460 0.023 0.000 1.441 63 Y HN 0.100 nan 8.280 nan 0.000 0.469 64 Q N 0.378 120.307 119.800 0.214 0.000 2.418 64 Q HA 0.302 4.634 4.340 -0.013 0.000 0.282 64 Q C -1.908 174.184 176.000 0.152 0.000 1.044 64 Q CA -0.934 54.966 55.803 0.161 0.000 0.813 64 Q CB 2.356 31.183 28.738 0.149 0.000 1.428 64 Q HN 0.111 nan 8.270 nan 0.000 0.402 65 D N 1.293 121.784 120.400 0.152 0.000 2.401 65 D HA 0.208 4.840 4.640 -0.013 0.000 0.254 65 D C -1.000 175.401 176.300 0.170 0.000 1.192 65 D CA 0.107 54.220 54.000 0.187 0.000 0.885 65 D CB 1.171 42.099 40.800 0.213 0.000 1.147 65 D HN 0.441 nan 8.370 nan 0.000 0.478 66 V N 6.324 126.364 119.914 0.209 0.000 2.444 66 V HA 0.546 4.658 4.120 -0.013 0.000 0.294 66 V C -1.492 174.704 176.094 0.169 0.000 1.022 66 V CA -0.727 61.670 62.300 0.163 0.000 0.850 66 V CB 1.234 33.159 31.823 0.169 0.000 0.992 66 V HN 0.590 nan 8.190 nan 0.000 0.426 67 L N 7.320 128.521 121.223 -0.036 0.000 2.409 67 L HA 0.830 5.162 4.340 -0.013 0.000 0.272 67 L C -1.442 175.336 176.870 -0.153 0.000 0.980 67 L CA -0.605 54.126 54.840 -0.181 0.000 0.826 67 L CB 2.009 43.774 42.059 -0.490 0.000 1.268 67 L HN 0.719 nan 8.230 nan 0.000 0.407 68 V N 5.433 125.269 119.914 -0.131 0.000 2.656 68 V HA 0.717 4.829 4.120 -0.013 0.000 0.307 68 V C -1.406 174.589 176.094 -0.166 0.000 1.051 68 V CA -0.377 61.755 62.300 -0.280 0.000 0.893 68 V CB 1.889 33.460 31.823 -0.420 0.000 0.999 68 V HN 0.654 nan 8.190 nan 0.000 0.426 69 F N 2.252 122.069 119.950 -0.222 0.000 2.588 69 F HA 0.698 5.217 4.527 -0.013 0.000 0.310 69 F C -0.477 175.264 175.800 -0.097 0.000 1.082 69 F CA -1.031 56.874 58.000 -0.157 0.000 0.929 69 F CB 1.592 40.508 39.000 -0.140 0.000 1.254 69 F HN 0.702 nan 8.300 nan 0.000 0.455 70 E N 2.340 122.617 120.200 0.128 0.000 2.299 70 E HA 0.365 4.708 4.350 -0.013 0.000 0.272 70 E C -0.497 176.250 176.600 0.245 0.000 1.043 70 E CA -0.316 56.152 56.400 0.112 0.000 0.895 70 E CB 0.766 30.522 29.700 0.093 0.000 1.011 70 E HN 0.819 nan 8.360 nan 0.000 0.432 71 S N 2.816 118.636 115.700 0.199 0.000 2.687 71 S HA 0.199 4.661 4.470 -0.013 0.000 0.283 71 S C 1.023 175.693 174.600 0.116 0.000 1.170 71 S CA -0.404 57.940 58.200 0.241 0.000 1.008 71 S CB 1.723 65.091 63.200 0.282 0.000 1.026 71 S HN 0.559 nan 8.310 nan 0.000 0.541 72 T N 1.318 115.900 114.554 0.047 0.000 2.684 72 T HA -0.073 4.269 4.350 -0.013 0.000 0.267 72 T C 1.631 176.367 174.700 0.061 0.000 1.036 72 T CA 2.098 64.206 62.100 0.013 0.000 1.148 72 T CB -0.734 68.094 68.868 -0.066 0.000 0.863 72 T HN 0.958 nan 8.240 nan 0.000 0.436 73 T N -2.655 111.977 114.554 0.131 0.000 3.058 73 T HA 0.267 4.610 4.350 -0.013 0.000 0.278 73 T C 0.977 175.735 174.700 0.097 0.000 0.974 73 T CA -0.417 61.758 62.100 0.125 0.000 0.893 73 T CB -0.186 68.769 68.868 0.145 0.000 1.138 73 T HN 0.383 nan 8.240 nan 0.000 0.529 74 Y N 1.966 122.301 120.300 0.057 0.000 2.531 74 Y HA 0.495 5.037 4.550 -0.013 0.000 0.249 74 Y C 1.732 177.648 175.900 0.026 0.000 1.168 74 Y CA 0.005 58.141 58.100 0.060 0.000 1.226 74 Y CB 0.735 39.246 38.460 0.086 0.000 1.177 74 Y HN 0.577 nan 8.280 nan 0.000 0.527 75 G N 1.002 109.873 108.800 0.118 0.000 2.598 75 G HA2 -0.296 3.656 3.960 -0.013 0.000 0.244 75 G HA3 -0.296 3.656 3.960 -0.013 0.000 0.244 75 G C -0.667 174.247 174.900 0.023 0.000 1.302 75 G CA -0.642 44.496 45.100 0.064 0.000 0.903 75 G HN 0.225 nan 8.290 nan 0.000 0.575 76 N N 0.332 119.029 118.700 -0.006 0.000 2.497 76 N HA 0.420 5.152 4.740 -0.013 0.000 0.268 76 N C 0.390 175.789 175.510 -0.184 0.000 1.171 76 N CA 0.584 53.580 53.050 -0.090 0.000 0.948 76 N CB 1.448 39.926 38.487 -0.015 0.000 1.069 76 N HN 1.455 nan 8.380 nan 0.000 0.460 77 V N 0.880 120.524 119.914 -0.449 0.000 2.604 77 V HA 0.620 4.732 4.120 -0.013 0.000 0.305 77 V C -0.753 175.022 176.094 -0.532 0.000 1.043 77 V CA -1.119 60.890 62.300 -0.484 0.000 0.888 77 V CB 1.775 33.251 31.823 -0.579 0.000 0.995 77 V HN 0.431 nan 8.190 nan 0.000 0.429 78 L N 6.515 127.560 121.223 -0.296 0.000 2.272 78 L HA 0.800 5.132 4.340 -0.013 0.000 0.289 78 L C -0.419 176.342 176.870 -0.182 0.000 1.032 78 L CA -0.098 54.606 54.840 -0.226 0.000 0.810 78 L CB 1.438 43.427 42.059 -0.116 0.000 1.205 78 L HN 0.915 nan 8.230 nan 0.000 0.422 79 V N 7.020 126.813 119.914 -0.202 0.000 2.495 79 V HA 0.609 4.721 4.120 -0.013 0.000 0.298 79 V C -1.040 175.036 176.094 -0.030 0.000 1.031 79 V CA -0.544 61.689 62.300 -0.111 0.000 0.871 79 V CB 1.698 33.376 31.823 -0.241 0.000 0.988 79 V HN 0.738 nan 8.190 nan 0.000 0.432 80 L N 5.594 126.847 121.223 0.049 0.000 2.325 80 L HA 0.596 4.928 4.340 -0.013 0.000 0.281 80 L C 0.137 177.082 176.870 0.125 0.000 1.004 80 L CA -0.724 54.163 54.840 0.077 0.000 0.823 80 L CB 1.524 43.626 42.059 0.071 0.000 1.236 80 L HN 0.706 nan 8.230 nan 0.000 0.415 81 D N 3.181 123.661 120.400 0.135 0.000 2.811 81 D HA -0.200 4.432 4.640 -0.013 0.000 0.231 81 D C 1.162 177.584 176.300 0.204 0.000 1.157 81 D CA 1.696 55.790 54.000 0.157 0.000 0.716 81 D CB -0.697 40.181 40.800 0.132 0.000 1.077 81 D HN 1.101 nan 8.370 nan 0.000 0.428 82 G N -1.412 107.540 108.800 0.254 0.000 2.159 82 G HA2 -0.285 3.668 3.960 -0.013 0.000 0.256 82 G HA3 -0.285 3.668 3.960 -0.013 0.000 0.256 82 G C 0.181 175.361 174.900 0.466 0.000 0.977 82 G CA 0.247 45.591 45.100 0.408 0.000 0.652 82 G HN 0.459 nan 8.290 nan 0.000 0.531 83 I N 1.668 122.440 120.570 0.337 0.000 2.362 83 I HA 0.380 4.542 4.170 -0.013 0.000 0.289 83 I C 1.041 177.300 176.117 0.238 0.000 0.994 83 I CA -1.396 60.104 61.300 0.333 0.000 1.158 83 I CB 1.221 39.401 38.000 0.300 0.000 1.315 83 I HN -0.115 nan 8.210 nan 0.000 0.451 84 V N 7.235 127.299 119.914 0.251 0.000 2.617 84 V HA -0.033 4.079 4.120 -0.013 0.000 0.304 84 V C 1.270 177.421 176.094 0.095 0.000 1.040 84 V CA 0.399 62.784 62.300 0.143 0.000 1.149 84 V CB 0.587 32.514 31.823 0.173 0.000 0.914 84 V HN 0.778 nan 8.190 nan 0.000 0.487 85 Q N 2.576 122.407 119.800 0.053 0.000 2.511 85 Q HA 0.434 4.766 4.340 -0.013 0.000 0.236 85 Q C 0.415 176.468 176.000 0.089 0.000 0.893 85 Q CA 1.010 56.853 55.803 0.068 0.000 0.947 85 Q CB 1.424 30.195 28.738 0.055 0.000 1.110 85 Q HN 0.898 nan 8.270 nan 0.000 0.591 86 A N -0.195 122.651 122.820 0.043 0.000 2.606 86 A HA 0.731 5.043 4.320 -0.013 0.000 0.293 86 A C -1.045 176.545 177.584 0.010 0.000 1.082 86 A CA -0.307 51.762 52.037 0.053 0.000 0.685 86 A CB 1.958 20.986 19.000 0.047 0.000 1.284 86 A HN -0.042 nan 8.150 nan 0.000 0.408 87 T N 0.117 114.695 114.554 0.040 0.000 2.900 87 T HA 0.374 4.717 4.350 -0.013 0.000 0.303 87 T C 0.477 175.219 174.700 0.070 0.000 1.142 87 T CA -0.392 61.745 62.100 0.062 0.000 1.007 87 T CB 1.778 70.751 68.868 0.175 0.000 1.156 87 T HN 0.662 nan 8.240 nan 0.000 0.490 88 E N 0.759 121.000 120.200 0.068 0.000 2.216 88 E HA -0.023 4.319 4.350 -0.013 0.000 0.192 88 E C 2.063 178.713 176.600 0.083 0.000 0.988 88 E CA 0.394 56.835 56.400 0.067 0.000 0.834 88 E CB 0.237 29.968 29.700 0.052 0.000 0.772 88 E HN 0.373 nan 8.360 nan 0.000 0.479 89 R N 0.954 121.498 120.500 0.074 0.000 2.073 89 R HA -0.119 4.213 4.340 -0.013 0.000 0.234 89 R C 0.364 176.711 176.300 0.078 0.000 1.134 89 R CA 1.246 57.356 56.100 0.017 0.000 0.952 89 R CB 0.171 30.343 30.300 -0.214 0.000 0.850 89 R HN -0.063 nan 8.270 nan 0.000 0.433 90 D N 0.114 120.549 120.400 0.059 0.000 2.462 90 D HA 0.088 4.721 4.640 -0.013 0.000 0.249 90 D C -0.658 175.581 176.300 -0.103 0.000 1.117 90 D CA -0.026 53.907 54.000 -0.112 0.000 0.900 90 D CB 1.069 41.803 40.800 -0.109 0.000 1.039 90 D HN 0.084 nan 8.370 nan 0.000 0.516 91 E N 1.960 122.158 120.200 -0.003 0.000 2.501 91 E HA 0.120 4.462 4.350 -0.013 0.000 0.201 91 E C 0.343 176.971 176.600 0.046 0.000 1.016 91 E CA 0.021 56.457 56.400 0.059 0.000 0.920 91 E CB 0.409 30.203 29.700 0.156 0.000 1.023 91 E HN 0.615 nan 8.360 nan 0.000 0.474 92 F N -3.114 116.801 119.950 -0.058 0.000 2.764 92 F HA 0.185 4.705 4.527 -0.013 0.000 0.342 92 F C 1.951 177.682 175.800 -0.115 0.000 0.873 92 F CA 0.198 58.157 58.000 -0.069 0.000 1.086 92 F CB -0.316 38.697 39.000 0.021 0.000 0.937 92 F HN -0.081 nan 8.300 nan 0.000 0.623 93 S N 1.656 116.947 115.700 -0.681 0.000 2.344 93 S HA -0.256 4.207 4.470 -0.013 0.000 0.217 93 S C 2.063 176.353 174.600 -0.517 0.000 1.033 93 S CA 1.531 59.315 58.200 -0.694 0.000 1.017 93 S CB -1.666 60.987 63.200 -0.911 0.000 0.941 93 S HN 0.629 nan 8.310 nan 0.000 0.430 94 Y N 2.471 122.528 120.300 -0.405 0.000 2.242 94 Y HA 0.022 4.565 4.550 -0.013 0.000 0.291 94 Y C 2.331 178.128 175.900 -0.172 0.000 1.137 94 Y CA 1.480 59.453 58.100 -0.212 0.000 1.181 94 Y CB -1.040 37.315 38.460 -0.175 0.000 0.989 94 Y HN 0.182 nan 8.280 nan 0.000 0.527 95 Q N 1.114 120.387 119.800 -0.879 0.000 2.061 95 Q HA -0.180 4.152 4.340 -0.013 0.000 0.204 95 Q C 2.243 177.997 176.000 -0.410 0.000 0.984 95 Q CA 2.373 57.743 55.803 -0.722 0.000 0.846 95 Q CB -0.357 28.054 28.738 -0.544 0.000 0.902 95 Q HN 0.707 nan 8.270 nan 0.000 0.421 96 E N -0.827 119.238 120.200 -0.225 0.000 2.077 96 E HA -0.179 4.163 4.350 -0.013 0.000 0.193 96 E C 1.805 178.320 176.600 -0.142 0.000 0.989 96 E CA 1.095 57.457 56.400 -0.063 0.000 0.800 96 E CB -0.009 29.870 29.700 0.299 0.000 0.746 96 E HN 0.297 nan 8.360 nan 0.000 0.452 97 M N 0.163 119.653 119.600 -0.184 0.000 2.077 97 M HA -0.114 4.358 4.480 -0.013 0.000 0.261 97 M C 2.410 178.372 176.300 -0.564 0.000 1.070 97 M CA 0.997 56.080 55.300 -0.362 0.000 1.125 97 M CB -1.003 31.196 32.600 -0.670 0.000 1.339 97 M HN 0.160 nan 8.290 nan 0.000 0.409 98 L N 0.529 121.452 121.223 -0.501 0.000 2.083 98 L HA -0.053 4.279 4.340 -0.013 0.000 0.209 98 L C 2.357 179.066 176.870 -0.268 0.000 1.083 98 L CA 2.065 56.721 54.840 -0.307 0.000 0.752 98 L CB -1.022 41.048 42.059 0.018 0.000 0.899 98 L HN 0.248 nan 8.230 nan 0.000 0.433 99 A N -2.086 120.525 122.820 -0.348 0.000 1.903 99 A HA -0.112 4.200 4.320 -0.013 0.000 0.213 99 A C 2.095 179.469 177.584 -0.351 0.000 1.185 99 A CA 1.062 52.870 52.037 -0.381 0.000 0.628 99 A CB -0.668 18.029 19.000 -0.505 0.000 0.830 99 A HN 0.581 nan 8.150 nan 0.000 0.446 100 H N -0.267 118.650 119.070 -0.255 0.000 2.482 100 H HA 0.163 4.711 4.556 -0.013 0.000 0.286 100 H C 2.036 177.271 175.328 -0.155 0.000 1.017 100 H CA 0.709 56.595 56.048 -0.270 0.000 1.322 100 H CB -0.325 29.058 29.762 -0.632 0.000 1.426 100 H HN 0.343 nan 8.280 nan 0.000 0.546 101 L N 1.129 122.304 121.223 -0.080 0.000 1.963 101 L HA -0.184 4.149 4.340 -0.013 0.000 0.220 101 L C -0.178 176.784 176.870 0.153 0.000 1.076 101 L CA 1.957 56.812 54.840 0.025 0.000 0.772 101 L CB -1.565 40.402 42.059 -0.154 0.000 0.892 101 L HN 0.295 nan 8.230 nan 0.000 0.435 102 P HA -0.175 nan 4.420 nan 0.000 0.216 102 P C 1.811 179.107 177.300 -0.007 0.000 1.153 102 P CA 1.505 64.618 63.100 0.021 0.000 0.844 102 P CB -0.123 31.539 31.700 -0.063 0.000 0.787 103 M N -1.132 118.382 119.600 -0.144 0.000 2.073 103 M HA -0.145 4.327 4.480 -0.013 0.000 0.258 103 M C 2.210 178.343 176.300 -0.277 0.000 1.070 103 M CA 1.762 56.817 55.300 -0.408 0.000 1.103 103 M CB -2.038 30.040 32.600 -0.869 0.000 1.321 103 M HN -0.083 nan 8.290 nan 0.000 0.405 104 F N -0.097 119.899 119.950 0.077 0.000 2.512 104 F HA 0.115 4.634 4.527 -0.013 0.000 0.296 104 F C 2.421 178.293 175.800 0.120 0.000 1.110 104 F CA 0.744 58.836 58.000 0.154 0.000 1.446 104 F CB -0.892 38.257 39.000 0.247 0.000 1.092 104 F HN 0.136 nan 8.300 nan 0.000 0.554 105 A N -0.962 122.059 122.820 0.334 0.000 1.898 105 A HA -0.179 4.133 4.320 -0.013 0.000 0.216 105 A C 0.795 178.462 177.584 0.139 0.000 1.181 105 A CA 0.758 52.926 52.037 0.218 0.000 0.620 105 A CB -1.115 18.040 19.000 0.259 0.000 0.819 105 A HN 0.362 nan 8.150 nan 0.000 0.442 106 H N 0.060 119.152 119.070 0.037 0.000 2.848 106 H HA 0.252 4.800 4.556 -0.013 0.000 0.341 106 H C -1.775 173.554 175.328 0.002 0.000 1.060 106 H CA -1.008 55.040 56.048 -0.000 0.000 1.444 106 H CB 1.111 30.849 29.762 -0.041 0.000 1.446 106 H HN 0.073 nan 8.280 nan 0.000 0.583 107 P HA 0.075 nan 4.420 nan 0.000 0.235 107 P C -0.512 176.770 177.300 -0.029 0.000 1.177 107 P CA 0.769 63.797 63.100 -0.119 0.000 0.785 107 P CB 0.697 32.299 31.700 -0.163 0.000 0.885 108 D N -0.506 119.919 120.400 0.041 0.000 2.934 108 D HA 0.163 4.795 4.640 -0.013 0.000 0.249 108 D C -2.831 173.630 176.300 0.268 0.000 1.293 108 D CA -1.638 52.439 54.000 0.128 0.000 0.812 108 D CB 0.591 41.425 40.800 0.057 0.000 1.439 108 D HN -0.030 nan 8.370 nan 0.000 0.555 109 P HA 0.210 nan 4.420 nan 0.000 0.276 109 P C 0.007 177.277 177.300 -0.051 0.000 1.264 109 P CA -0.215 62.865 63.100 -0.033 0.000 0.769 109 P CB 1.533 33.100 31.700 -0.222 0.000 0.840 110 K N 2.231 122.611 120.400 -0.033 0.000 2.350 110 K HA 0.173 4.485 4.320 -0.013 0.000 0.196 110 K C 0.694 177.282 176.600 -0.019 0.000 1.084 110 K CA 0.177 56.454 56.287 -0.016 0.000 0.967 110 K CB 0.488 32.991 32.500 0.005 0.000 0.950 110 K HN 0.231 nan 8.250 nan 0.000 0.512 111 R N 1.438 121.929 120.500 -0.016 0.000 2.451 111 R HA 0.372 4.704 4.340 -0.013 0.000 0.307 111 R C -1.436 174.951 176.300 0.145 0.000 0.965 111 R CA -0.460 55.669 56.100 0.048 0.000 0.865 111 R CB 1.780 32.074 30.300 -0.011 0.000 1.174 111 R HN -0.049 nan 8.270 nan 0.000 0.455 112 V N 4.430 124.441 119.914 0.160 0.000 2.876 112 V HA 0.648 4.761 4.120 -0.013 0.000 0.312 112 V C -1.617 174.450 176.094 -0.045 0.000 1.085 112 V CA -0.997 61.331 62.300 0.046 0.000 0.945 112 V CB 2.476 34.237 31.823 -0.103 0.000 1.017 112 V HN 0.607 nan 8.190 nan 0.000 0.428 113 L N 6.716 127.734 121.223 -0.341 0.000 2.385 113 L HA 0.731 5.064 4.340 -0.013 0.000 0.273 113 L C -1.134 175.511 176.870 -0.375 0.000 0.990 113 L CA -0.075 54.418 54.840 -0.577 0.000 0.821 113 L CB 1.739 43.000 42.059 -1.330 0.000 1.279 113 L HN 0.656 nan 8.230 nan 0.000 0.412 114 I N 6.239 126.631 120.570 -0.297 0.000 2.389 114 I HA 0.420 4.582 4.170 -0.013 0.000 0.288 114 I C -0.564 175.426 176.117 -0.213 0.000 0.999 114 I CA -0.465 60.703 61.300 -0.221 0.000 1.129 114 I CB 1.540 39.434 38.000 -0.177 0.000 1.288 114 I HN 0.491 nan 8.210 nan 0.000 0.444 115 I N 5.816 126.280 120.570 -0.177 0.000 2.336 115 I HA 0.623 4.786 4.170 -0.013 0.000 0.292 115 I C 0.971 177.028 176.117 -0.100 0.000 0.991 115 I CA -0.056 61.153 61.300 -0.152 0.000 1.227 115 I CB 1.146 39.075 38.000 -0.119 0.000 1.366 115 I HN 0.906 nan 8.210 nan 0.000 0.466 116 G N 4.276 113.015 108.800 -0.102 0.000 2.503 116 G HA2 0.046 3.998 3.960 -0.013 0.000 0.235 116 G HA3 0.046 3.998 3.960 -0.013 0.000 0.235 116 G C 0.605 175.481 174.900 -0.040 0.000 1.179 116 G CA -0.055 45.008 45.100 -0.063 0.000 0.944 116 G HN 1.570 nan 8.290 nan 0.000 0.580 117 G N -1.065 107.731 108.800 -0.007 0.000 2.148 117 G HA2 0.124 4.076 3.960 -0.013 0.000 0.254 117 G HA3 0.124 4.076 3.960 -0.013 0.000 0.254 117 G C 2.175 177.119 174.900 0.074 0.000 0.981 117 G CA 1.314 46.415 45.100 0.002 0.000 0.670 117 G HN 2.400 nan 8.290 nan 0.000 0.528 118 G N 1.134 109.982 108.800 0.080 0.000 2.475 118 G HA2 -0.106 3.846 3.960 -0.013 0.000 0.220 118 G HA3 -0.106 3.846 3.960 -0.013 0.000 0.220 118 G C 1.246 176.254 174.900 0.179 0.000 1.125 118 G CA 1.804 46.976 45.100 0.120 0.000 0.755 118 G HN 0.913 nan 8.290 nan 0.000 0.565 119 D N -1.615 118.863 120.400 0.131 0.000 2.312 119 D HA 0.259 4.891 4.640 -0.013 0.000 0.211 119 D C 1.885 178.297 176.300 0.187 0.000 0.964 119 D CA 1.132 55.209 54.000 0.128 0.000 0.877 119 D CB -0.188 40.654 40.800 0.071 0.000 0.924 119 D HN 0.479 nan 8.370 nan 0.000 0.515 120 G N -0.453 108.430 108.800 0.137 0.000 2.234 120 G HA2 -0.288 3.664 3.960 -0.013 0.000 0.235 120 G HA3 -0.288 3.664 3.960 -0.013 0.000 0.235 120 G C 1.321 176.116 174.900 -0.175 0.000 0.997 120 G CA 0.223 45.264 45.100 -0.098 0.000 0.623 120 G HN 0.612 nan 8.290 nan 0.000 0.514 121 G N 0.748 109.477 108.800 -0.118 0.000 2.442 121 G HA2 -0.034 3.918 3.960 -0.013 0.000 0.219 121 G HA3 -0.034 3.918 3.960 -0.013 0.000 0.219 121 G C 1.691 176.451 174.900 -0.234 0.000 1.141 121 G CA 1.521 46.518 45.100 -0.172 0.000 0.763 121 G HN 0.487 nan 8.290 nan 0.000 0.554 122 I N 0.462 120.888 120.570 -0.242 0.000 2.286 122 I HA -0.043 4.119 4.170 -0.013 0.000 0.245 122 I C 2.622 178.589 176.117 -0.250 0.000 1.104 122 I CA 0.647 61.793 61.300 -0.258 0.000 1.397 122 I CB -1.052 36.825 38.000 -0.204 0.000 1.072 122 I HN 0.181 nan 8.210 nan 0.000 0.417 123 L N 1.364 122.432 121.223 -0.258 0.000 1.989 123 L HA -0.199 4.134 4.340 -0.013 0.000 0.211 123 L C 2.766 179.484 176.870 -0.253 0.000 1.071 123 L CA 1.868 56.536 54.840 -0.287 0.000 0.749 123 L CB -0.815 40.994 42.059 -0.417 0.000 0.890 123 L HN 0.116 nan 8.230 nan 0.000 0.431 124 R N -0.666 119.695 120.500 -0.233 0.000 2.113 124 R HA -0.212 4.120 4.340 -0.013 0.000 0.244 124 R C 2.081 178.306 176.300 -0.125 0.000 1.142 124 R CA 2.006 58.010 56.100 -0.160 0.000 0.953 124 R CB -0.215 30.014 30.300 -0.118 0.000 0.860 124 R HN 0.494 nan 8.270 nan 0.000 0.438 125 E N -0.169 119.939 120.200 -0.155 0.000 2.112 125 E HA -0.091 4.251 4.350 -0.013 0.000 0.190 125 E C 2.103 178.662 176.600 -0.069 0.000 0.979 125 E CA 0.722 57.037 56.400 -0.142 0.000 0.814 125 E CB -0.205 29.258 29.700 -0.395 0.000 0.762 125 E HN 0.187 nan 8.360 nan 0.000 0.460 126 V N 1.676 121.510 119.914 -0.134 0.000 2.295 126 V HA -0.223 3.890 4.120 -0.013 0.000 0.246 126 V C 2.369 178.444 176.094 -0.031 0.000 1.049 126 V CA 1.318 63.577 62.300 -0.069 0.000 1.024 126 V CB -0.486 31.239 31.823 -0.163 0.000 0.648 126 V HN 0.227 nan 8.190 nan 0.000 0.447 127 L N -0.371 120.770 121.223 -0.137 0.000 2.551 127 L HA -0.164 4.168 4.340 -0.013 0.000 0.230 127 L C 2.163 178.966 176.870 -0.111 0.000 1.163 127 L CA 1.192 55.908 54.840 -0.206 0.000 0.826 127 L CB -0.717 41.122 42.059 -0.367 0.000 0.943 127 L HN 0.333 nan 8.230 nan 0.000 0.452 128 K N -1.195 119.168 120.400 -0.062 0.000 2.459 128 K HA 0.044 4.356 4.320 -0.013 0.000 0.193 128 K C 0.179 176.658 176.600 -0.202 0.000 1.030 128 K CA 0.279 56.502 56.287 -0.108 0.000 1.026 128 K CB 0.078 32.517 32.500 -0.103 0.000 0.809 128 K HN 0.365 nan 8.250 nan 0.000 0.504 129 H N 1.427 120.440 119.070 -0.096 0.000 2.640 129 H HA 0.101 4.650 4.556 -0.013 0.000 0.297 129 H C 0.576 175.854 175.328 -0.084 0.000 1.073 129 H CA 0.000 55.970 56.048 -0.130 0.000 1.305 129 H CB 1.146 30.784 29.762 -0.208 0.000 1.404 129 H HN 0.190 nan 8.280 nan 0.000 0.459 130 E N 1.818 122.039 120.200 0.035 0.000 2.106 130 E HA -0.152 4.191 4.350 -0.013 0.000 0.192 130 E C 1.946 178.565 176.600 0.032 0.000 0.984 130 E CA 1.223 57.640 56.400 0.028 0.000 0.806 130 E CB 0.185 29.899 29.700 0.024 0.000 0.750 130 E HN 0.577 nan 8.360 nan 0.000 0.458 131 S N 1.366 117.089 115.700 0.038 0.000 2.407 131 S HA -0.124 4.338 4.470 -0.013 0.000 0.235 131 S C 1.328 175.935 174.600 0.011 0.000 1.036 131 S CA 0.486 58.702 58.200 0.026 0.000 1.013 131 S CB -0.813 62.404 63.200 0.029 0.000 0.820 131 S HN 0.009 nan 8.310 nan 0.000 0.476 132 V N 2.884 122.798 119.914 -0.001 0.000 2.539 132 V HA -0.008 4.104 4.120 -0.013 0.000 0.300 132 V C 1.354 177.448 176.094 -0.000 0.000 1.019 132 V CA 0.704 62.992 62.300 -0.019 0.000 1.160 132 V CB 0.055 31.853 31.823 -0.043 0.000 0.901 132 V HN 0.507 nan 8.190 nan 0.000 0.481 133 E N 3.025 123.227 120.200 0.004 0.000 2.127 133 E HA 0.139 4.481 4.350 -0.013 0.000 0.191 133 E C 0.769 177.383 176.600 0.023 0.000 0.964 133 E CA 0.384 56.794 56.400 0.016 0.000 0.832 133 E CB 0.466 30.174 29.700 0.013 0.000 0.790 133 E HN 0.621 nan 8.360 nan 0.000 0.465 134 K N 0.523 120.934 120.400 0.019 0.000 2.525 134 K HA 0.398 4.710 4.320 -0.013 0.000 0.254 134 K C -2.067 174.556 176.600 0.037 0.000 0.934 134 K CA -0.532 55.776 56.287 0.034 0.000 0.802 134 K CB 2.626 35.153 32.500 0.044 0.000 1.295 134 K HN -0.067 nan 8.250 nan 0.000 0.433 135 V N 3.426 123.354 119.914 0.023 0.000 2.525 135 V HA 0.498 4.610 4.120 -0.013 0.000 0.299 135 V C -1.287 174.813 176.094 0.009 0.000 1.034 135 V CA -0.120 62.181 62.300 0.001 0.000 0.863 135 V CB 1.916 33.694 31.823 -0.076 0.000 0.999 135 V HN 0.890 nan 8.190 nan 0.000 0.423 136 T N 8.114 122.682 114.554 0.023 0.000 2.824 136 T HA 0.583 4.925 4.350 -0.013 0.000 0.280 136 T C -0.380 174.243 174.700 -0.128 0.000 0.995 136 T CA -0.308 61.789 62.100 -0.004 0.000 1.009 136 T CB 1.345 70.272 68.868 0.099 0.000 0.955 136 T HN 0.803 nan 8.240 nan 0.000 0.452 137 M N 2.809 122.343 119.600 -0.109 0.000 2.263 137 M HA 0.492 4.964 4.480 -0.013 0.000 0.295 137 M C -1.616 174.620 176.300 -0.106 0.000 1.028 137 M CA -0.661 54.566 55.300 -0.123 0.000 0.921 137 M CB 0.852 33.417 32.600 -0.058 0.000 1.601 137 M HN 0.644 nan 8.290 nan 0.000 0.440 138 C N 3.651 122.850 119.300 -0.168 0.000 2.223 138 C HA 0.662 5.115 4.460 -0.013 0.000 0.324 138 C C -0.188 174.720 174.990 -0.136 0.000 1.196 138 C CA -0.623 58.318 59.018 -0.127 0.000 1.628 138 C CB -0.707 26.923 27.740 -0.184 0.000 2.229 138 C HN 0.798 nan 8.230 nan 0.000 0.486 139 E N 2.013 122.136 120.200 -0.130 0.000 2.216 139 E HA 0.515 4.857 4.350 -0.013 0.000 0.260 139 E C 0.370 176.849 176.600 -0.201 0.000 0.880 139 E CA -0.641 55.681 56.400 -0.131 0.000 0.765 139 E CB 0.597 30.270 29.700 -0.046 0.000 1.174 139 E HN 0.597 nan 8.360 nan 0.000 0.417 140 I N 1.135 121.539 120.570 -0.277 0.000 2.286 140 I HA 0.048 4.211 4.170 -0.013 0.000 0.245 140 I C 0.929 176.874 176.117 -0.287 0.000 1.104 140 I CA 0.485 61.547 61.300 -0.398 0.000 1.397 140 I CB 0.073 37.651 38.000 -0.703 0.000 1.072 140 I HN 0.361 nan 8.210 nan 0.000 0.417 141 D N 1.951 122.226 120.400 -0.208 0.000 2.468 141 D HA 0.051 4.683 4.640 -0.013 0.000 0.218 141 D C 0.967 177.283 176.300 0.027 0.000 1.155 141 D CA 0.106 54.131 54.000 0.041 0.000 0.924 141 D CB 0.663 41.516 40.800 0.087 0.000 1.029 141 D HN 0.202 nan 8.370 nan 0.000 0.515 142 E N 2.649 122.873 120.200 0.040 0.000 2.265 142 E HA -0.187 4.155 4.350 -0.013 0.000 0.196 142 E C 1.681 178.261 176.600 -0.032 0.000 0.996 142 E CA 0.510 56.898 56.400 -0.021 0.000 0.832 142 E CB 0.207 29.901 29.700 -0.011 0.000 0.756 142 E HN 0.570 nan 8.360 nan 0.000 0.491 143 M N 0.054 119.668 119.600 0.023 0.000 2.175 143 M HA -0.152 4.320 4.480 -0.013 0.000 0.264 143 M C 1.994 178.261 176.300 -0.055 0.000 1.063 143 M CA 1.041 56.351 55.300 0.016 0.000 1.119 143 M CB 0.176 32.836 32.600 0.099 0.000 1.377 143 M HN 0.005 nan 8.290 nan 0.000 0.415 144 V N 0.973 120.864 119.914 -0.037 0.000 2.343 144 V HA -0.304 3.808 4.120 -0.013 0.000 0.247 144 V C 2.244 178.274 176.094 -0.107 0.000 1.051 144 V CA 1.843 64.106 62.300 -0.062 0.000 1.036 144 V CB -0.680 31.132 31.823 -0.019 0.000 0.654 144 V HN 0.514 nan 8.190 nan 0.000 0.451 145 I N -0.252 120.221 120.570 -0.160 0.000 2.286 145 I HA -0.210 3.952 4.170 -0.013 0.000 0.248 145 I C 2.291 178.203 176.117 -0.341 0.000 1.115 145 I CA 1.531 62.621 61.300 -0.350 0.000 1.392 145 I CB -0.442 37.238 38.000 -0.533 0.000 1.065 145 I HN 0.355 nan 8.210 nan 0.000 0.418 146 D N 0.495 120.758 120.400 -0.230 0.000 2.091 146 D HA -0.110 4.523 4.640 -0.013 0.000 0.199 146 D C 2.418 178.621 176.300 -0.162 0.000 0.980 146 D CA 1.108 54.997 54.000 -0.185 0.000 0.831 146 D CB -0.108 40.622 40.800 -0.116 0.000 0.987 146 D HN 0.085 nan 8.370 nan 0.000 0.460 147 V N 2.031 121.837 119.914 -0.180 0.000 2.233 147 V HA -0.342 3.771 4.120 -0.013 0.000 0.252 147 V C 2.631 178.725 176.094 -0.000 0.000 1.063 147 V CA 2.293 64.509 62.300 -0.140 0.000 1.032 147 V CB -0.856 30.762 31.823 -0.341 0.000 0.645 147 V HN 0.204 nan 8.190 nan 0.000 0.446 148 A N -0.991 121.800 122.820 -0.049 0.000 1.908 148 A HA -0.264 4.048 4.320 -0.013 0.000 0.218 148 A C 2.277 179.865 177.584 0.008 0.000 1.181 148 A CA 2.116 54.159 52.037 0.010 0.000 0.627 148 A CB -0.481 18.546 19.000 0.046 0.000 0.818 148 A HN 0.578 nan 8.150 nan 0.000 0.445 149 K N -0.352 120.009 120.400 -0.066 0.000 2.026 149 K HA -0.153 4.159 4.320 -0.013 0.000 0.208 149 K C 2.117 178.650 176.600 -0.112 0.000 1.048 149 K CA 1.813 58.059 56.287 -0.069 0.000 0.929 149 K CB -0.169 32.251 32.500 -0.133 0.000 0.713 149 K HN 0.446 nan 8.250 nan 0.000 0.439 150 K N -0.512 119.765 120.400 -0.205 0.000 2.076 150 K HA -0.022 4.290 4.320 -0.013 0.000 0.204 150 K C 1.679 177.970 176.600 -0.516 0.000 1.051 150 K CA 1.161 57.188 56.287 -0.433 0.000 0.949 150 K CB 0.095 32.177 32.500 -0.696 0.000 0.726 150 K HN 0.058 nan 8.250 nan 0.000 0.443 151 F N -0.176 119.736 119.950 -0.063 0.000 2.704 151 F HA 0.232 4.752 4.527 -0.012 0.000 0.304 151 F C 0.456 176.232 175.800 -0.039 0.000 1.094 151 F CA -0.068 57.903 58.000 -0.049 0.000 1.275 151 F CB 0.690 39.645 39.000 -0.074 0.000 1.073 151 F HN -0.214 nan 8.300 nan 0.000 0.586 152 L N 1.698 122.983 121.223 0.102 0.000 2.502 152 L HA 0.367 4.699 4.340 -0.013 0.000 0.249 152 L C -2.727 174.174 176.870 0.051 0.000 1.446 152 L CA -1.780 53.103 54.840 0.071 0.000 0.887 152 L CB 0.820 42.917 42.059 0.062 0.000 1.126 152 L HN -0.221 nan 8.230 nan 0.000 0.509 153 P HA 0.319 nan 4.420 nan 0.000 0.276 153 P C 0.999 178.320 177.300 0.036 0.000 1.261 153 P CA 0.244 63.364 63.100 0.033 0.000 0.800 153 P CB 1.146 32.856 31.700 0.017 0.000 1.066 154 G N -0.078 108.741 108.800 0.032 0.000 2.284 154 G HA2 -0.379 3.574 3.960 -0.013 0.000 0.261 154 G HA3 -0.379 3.574 3.960 -0.013 0.000 0.261 154 G C 0.869 175.785 174.900 0.027 0.000 0.997 154 G CA 0.745 45.862 45.100 0.029 0.000 0.621 154 G HN 0.522 nan 8.290 nan 0.000 0.534 155 M N 0.856 120.475 119.600 0.033 0.000 2.534 155 M HA 0.286 4.758 4.480 -0.013 0.000 0.263 155 M C 1.872 178.187 176.300 0.025 0.000 1.152 155 M CA 1.797 57.110 55.300 0.021 0.000 1.145 155 M CB 0.583 33.203 32.600 0.033 0.000 1.333 155 M HN 0.604 nan 8.290 nan 0.000 0.477 156 S N -1.441 114.303 115.700 0.072 0.000 2.843 156 S HA 0.107 4.569 4.470 -0.013 0.000 0.249 156 S C 1.199 175.890 174.600 0.151 0.000 1.047 156 S CA -0.343 57.959 58.200 0.170 0.000 1.042 156 S CB -1.143 62.233 63.200 0.293 0.000 0.936 156 S HN 0.618 nan 8.310 nan 0.000 0.531 157 C N 0.250 119.581 119.300 0.052 0.000 2.425 157 C HA 0.241 4.693 4.460 -0.013 0.000 0.277 157 C C 2.585 177.602 174.990 0.046 0.000 1.280 157 C CA 0.698 59.745 59.018 0.049 0.000 1.744 157 C CB -1.764 25.992 27.740 0.027 0.000 1.989 157 C HN 0.642 nan 8.230 nan 0.000 0.491 158 G N -0.820 107.951 108.800 -0.049 0.000 2.848 158 G HA2 0.073 4.025 3.960 -0.013 0.000 0.208 158 G HA3 0.073 4.025 3.960 -0.013 0.000 0.208 158 G C 0.929 175.773 174.900 -0.093 0.000 1.152 158 G CA -0.055 44.995 45.100 -0.084 0.000 0.789 158 G HN 0.499 nan 8.290 nan 0.000 0.531 159 F N 0.798 120.763 119.950 0.026 0.000 2.771 159 F HA 0.124 4.643 4.527 -0.013 0.000 0.299 159 F C 2.243 178.063 175.800 0.033 0.000 1.177 159 F CA 0.642 58.654 58.000 0.020 0.000 1.450 159 F CB 0.524 39.524 39.000 -0.000 0.000 1.114 159 F HN 0.074 nan 8.300 nan 0.000 0.587 160 S N -2.684 113.129 115.700 0.189 0.000 2.559 160 S HA 0.029 4.491 4.470 -0.013 0.000 0.226 160 S C 0.465 175.119 174.600 0.090 0.000 1.000 160 S CA -0.275 57.997 58.200 0.119 0.000 0.948 160 S CB -0.250 62.996 63.200 0.077 0.000 0.870 160 S HN 0.208 nan 8.310 nan 0.000 0.497 161 H N 3.814 122.896 119.070 0.022 0.000 2.964 161 H HA 0.070 4.618 4.556 -0.013 0.000 0.328 161 H C -1.669 173.667 175.328 0.013 0.000 1.030 161 H CA -0.795 55.255 56.048 0.003 0.000 1.445 161 H CB 1.293 31.040 29.762 -0.024 0.000 1.449 161 H HN 0.079 nan 8.280 nan 0.000 0.581 162 P HA -0.092 nan 4.420 nan 0.000 0.222 162 P C 0.691 178.085 177.300 0.157 0.000 1.147 162 P CA 1.141 64.279 63.100 0.062 0.000 0.790 162 P CB 0.327 32.015 31.700 -0.020 0.000 0.780 163 K N -0.800 119.801 120.400 0.335 0.000 2.366 163 K HA 0.067 4.380 4.320 -0.013 0.000 0.198 163 K C 1.064 177.716 176.600 0.087 0.000 1.044 163 K CA -0.009 56.383 56.287 0.176 0.000 0.973 163 K CB -0.105 32.465 32.500 0.116 0.000 0.767 163 K HN 0.159 nan 8.250 nan 0.000 0.475 164 L N 2.668 123.950 121.223 0.098 0.000 2.369 164 L HA 0.092 4.424 4.340 -0.013 0.000 0.279 164 L C -0.878 176.038 176.870 0.077 0.000 1.108 164 L CA 0.311 55.181 54.840 0.050 0.000 0.852 164 L CB 0.440 42.523 42.059 0.040 0.000 1.169 164 L HN 0.028 nan 8.230 nan 0.000 0.452 165 D N 5.614 126.056 120.400 0.070 0.000 2.467 165 D HA 0.186 4.818 4.640 -0.013 0.000 0.220 165 D C -0.324 176.036 176.300 0.101 0.000 1.103 165 D CA -0.411 53.645 54.000 0.093 0.000 0.886 165 D CB 0.571 41.431 40.800 0.101 0.000 1.025 165 D HN 0.397 nan 8.370 nan 0.000 0.514 166 L N 4.092 125.389 121.223 0.123 0.000 2.417 166 L HA 0.485 4.817 4.340 -0.013 0.000 0.268 166 L C -1.079 175.909 176.870 0.198 0.000 1.158 166 L CA -0.301 54.620 54.840 0.136 0.000 0.819 166 L CB 0.726 42.869 42.059 0.140 0.000 1.112 166 L HN 0.448 nan 8.230 nan 0.000 0.458 167 F N 4.108 124.034 119.950 -0.039 0.000 2.588 167 F HA 0.305 4.824 4.527 -0.013 0.000 0.318 167 F C -0.251 175.507 175.800 -0.071 0.000 1.155 167 F CA -0.818 57.152 58.000 -0.050 0.000 0.967 167 F CB 1.137 40.054 39.000 -0.138 0.000 1.236 167 F HN 0.379 nan 8.300 nan 0.000 0.455 168 C N 4.446 123.359 119.300 -0.646 0.000 2.881 168 C HA 0.543 4.995 4.460 -0.013 0.000 0.290 168 C C 1.299 175.801 174.990 -0.814 0.000 1.362 168 C CA -0.047 58.623 59.018 -0.580 0.000 1.757 168 C CB -1.045 26.547 27.740 -0.248 0.000 2.265 168 C HN 0.982 nan 8.230 nan 0.000 0.600 169 G N 0.089 107.789 108.800 -1.833 0.000 2.543 169 G HA2 0.341 4.293 3.960 -0.013 0.000 0.290 169 G HA3 0.341 4.293 3.960 -0.013 0.000 0.290 169 G C -0.712 173.960 174.900 -0.381 0.000 1.310 169 G CA -0.015 44.502 45.100 -0.972 0.000 1.025 169 G HN 0.359 nan 8.290 nan 0.000 0.502 170 D N -0.640 119.800 120.400 0.067 0.000 2.363 170 D HA 0.224 4.857 4.640 -0.013 0.000 0.263 170 D C 1.475 177.983 176.300 0.347 0.000 1.258 170 D CA 0.395 54.509 54.000 0.191 0.000 0.907 170 D CB 0.833 41.776 40.800 0.238 0.000 1.107 170 D HN 0.292 nan 8.370 nan 0.000 0.495 171 G N 2.779 111.680 108.800 0.167 0.000 2.572 171 G HA2 -0.172 3.781 3.960 -0.013 0.000 0.216 171 G HA3 -0.172 3.781 3.960 -0.013 0.000 0.216 171 G C 1.122 176.057 174.900 0.059 0.000 1.133 171 G CA 0.044 45.210 45.100 0.110 0.000 0.791 171 G HN 0.486 nan 8.290 nan 0.000 0.538 172 F N 0.593 120.684 119.950 0.234 0.000 2.149 172 F HA 0.144 4.663 4.527 -0.013 0.000 0.294 172 F C 2.503 178.439 175.800 0.228 0.000 1.095 172 F CA 1.185 59.313 58.000 0.215 0.000 1.276 172 F CB -0.244 38.848 39.000 0.153 0.000 1.023 172 F HN 0.157 nan 8.300 nan 0.000 0.480 173 E N -0.051 120.395 120.200 0.410 0.000 2.058 173 E HA -0.268 4.074 4.350 -0.013 0.000 0.194 173 E C 2.191 178.968 176.600 0.295 0.000 0.997 173 E CA 1.309 57.890 56.400 0.302 0.000 0.801 173 E CB -0.347 29.514 29.700 0.269 0.000 0.746 173 E HN 0.316 nan 8.360 nan 0.000 0.450 174 F N 1.202 121.273 119.950 0.201 0.000 2.063 174 F HA -0.282 4.238 4.527 -0.013 0.000 0.298 174 F C 1.954 177.895 175.800 0.235 0.000 1.109 174 F CA 1.735 59.819 58.000 0.139 0.000 1.212 174 F CB -0.293 38.641 39.000 -0.109 0.000 0.973 174 F HN 0.013 nan 8.300 nan 0.000 0.480 175 L N 0.018 121.512 121.223 0.451 0.000 2.201 175 L HA -0.201 4.131 4.340 -0.013 0.000 0.212 175 L C 2.459 179.457 176.870 0.213 0.000 1.105 175 L CA 1.600 56.641 54.840 0.336 0.000 0.775 175 L CB -0.641 41.577 42.059 0.266 0.000 0.913 175 L HN 0.161 nan 8.230 nan 0.000 0.440 176 K N 0.147 120.661 120.400 0.190 0.000 2.097 176 K HA -0.137 4.175 4.320 -0.013 0.000 0.206 176 K C 1.469 178.091 176.600 0.036 0.000 1.049 176 K CA 1.388 57.745 56.287 0.117 0.000 0.933 176 K CB 0.112 32.687 32.500 0.125 0.000 0.717 176 K HN 0.292 nan 8.250 nan 0.000 0.442 177 N N -0.096 118.592 118.700 -0.020 0.000 2.280 177 N HA -0.024 4.708 4.740 -0.013 0.000 0.192 177 N C -0.377 174.872 175.510 -0.435 0.000 1.109 177 N CA 0.371 53.296 53.050 -0.208 0.000 0.855 177 N CB 0.553 38.883 38.487 -0.263 0.000 0.974 177 N HN 0.278 nan 8.380 nan 0.000 0.482 178 H N 0.605 119.561 119.070 -0.189 0.000 2.429 178 H HA 0.254 4.803 4.556 -0.013 0.000 0.237 178 H C -0.228 175.059 175.328 -0.069 0.000 1.378 178 H CA -0.233 55.693 56.048 -0.203 0.000 1.170 178 H CB 0.520 30.098 29.762 -0.306 0.000 1.671 178 H HN -0.047 nan 8.280 nan 0.000 0.541 179 K N 0.702 121.096 120.400 -0.010 0.000 2.185 179 K HA 0.047 4.359 4.320 -0.013 0.000 0.271 179 K C 0.567 177.155 176.600 -0.021 0.000 1.013 179 K CA -0.444 55.853 56.287 0.018 0.000 0.943 179 K CB 0.994 33.495 32.500 0.001 0.000 0.998 179 K HN 0.279 nan 8.250 nan 0.000 0.468 180 N N 1.208 119.913 118.700 0.010 0.000 2.708 180 N HA -0.206 4.526 4.740 -0.013 0.000 0.249 180 N C -0.014 175.438 175.510 -0.097 0.000 1.097 180 N CA 0.966 54.005 53.050 -0.017 0.000 0.710 180 N CB -0.583 37.893 38.487 -0.019 0.000 1.032 180 N HN 0.642 nan 8.380 nan 0.000 0.551 181 E N -1.353 118.725 120.200 -0.202 0.000 2.276 181 E HA 0.192 4.534 4.350 -0.013 0.000 0.193 181 E C -0.401 175.870 176.600 -0.549 0.000 0.983 181 E CA 0.498 56.599 56.400 -0.499 0.000 0.861 181 E CB 0.349 29.533 29.700 -0.859 0.000 0.817 181 E HN 0.352 nan 8.360 nan 0.000 0.485 182 F N 0.571 120.525 119.950 0.005 0.000 2.444 182 F HA 0.235 4.755 4.527 -0.013 0.000 0.342 182 F C 0.899 176.660 175.800 -0.065 0.000 1.121 182 F CA -0.858 57.124 58.000 -0.030 0.000 0.997 182 F CB 1.534 40.520 39.000 -0.024 0.000 1.130 182 F HN -0.152 nan 8.300 nan 0.000 0.454 183 D N 1.583 122.006 120.400 0.039 0.000 2.194 183 D HA 0.013 4.645 4.640 -0.013 0.000 0.204 183 D C 0.128 176.243 176.300 -0.308 0.000 0.964 183 D CA 1.299 55.180 54.000 -0.199 0.000 0.846 183 D CB 0.611 41.174 40.800 -0.396 0.000 0.962 183 D HN 0.088 nan 8.370 nan 0.000 0.490 184 V N 1.529 121.339 119.914 -0.173 0.000 2.612 184 V HA 0.323 4.436 4.120 -0.013 0.000 0.301 184 V C -0.458 175.551 176.094 -0.142 0.000 1.059 184 V CA -0.632 61.561 62.300 -0.177 0.000 0.886 184 V CB 2.679 34.352 31.823 -0.250 0.000 1.007 184 V HN -0.108 nan 8.190 nan 0.000 0.426 185 I N 5.722 126.208 120.570 -0.141 0.000 2.404 185 I HA 0.562 4.724 4.170 -0.013 0.000 0.293 185 I C -0.754 175.270 176.117 -0.157 0.000 0.992 185 I CA -0.467 60.713 61.300 -0.200 0.000 1.149 185 I CB 1.944 39.827 38.000 -0.197 0.000 1.315 185 I HN 0.437 nan 8.210 nan 0.000 0.446 186 I N 4.540 125.010 120.570 -0.166 0.000 2.509 186 I HA 0.349 4.511 4.170 -0.013 0.000 0.293 186 I C -0.200 175.863 176.117 -0.089 0.000 1.020 186 I CA -0.401 60.829 61.300 -0.116 0.000 1.088 186 I CB 2.331 40.249 38.000 -0.136 0.000 1.267 186 I HN 0.438 nan 8.210 nan 0.000 0.430 187 T N 3.719 118.258 114.554 -0.025 0.000 2.840 187 T HA 0.282 4.624 4.350 -0.013 0.000 0.287 187 T C -0.818 173.905 174.700 0.038 0.000 0.991 187 T CA -0.759 61.346 62.100 0.007 0.000 0.964 187 T CB 0.644 69.552 68.868 0.067 0.000 0.954 187 T HN 0.425 nan 8.240 nan 0.000 0.438 188 D N 4.503 124.918 120.400 0.025 0.000 2.344 188 D HA 0.285 4.917 4.640 -0.013 0.000 0.253 188 D C 0.239 176.552 176.300 0.022 0.000 1.255 188 D CA 0.226 54.254 54.000 0.047 0.000 0.894 188 D CB 1.195 42.032 40.800 0.062 0.000 1.067 188 D HN 0.515 nan 8.370 nan 0.000 0.492 204 Y N 1.904 122.303 120.300 0.164 0.000 2.772 204 Y HA -0.478 4.064 4.550 -0.013 0.000 0.227 204 Y C 1.037 176.997 175.900 0.101 0.000 1.411 204 Y CA 3.141 61.340 58.100 0.165 0.000 1.072 204 Y CB -1.132 37.424 38.460 0.159 0.000 0.605 204 Y HN 0.638 nan 8.280 nan 0.000 0.582 205 Y N -0.312 120.082 120.300 0.157 0.000 2.561 205 Y HA -0.015 4.528 4.550 -0.013 0.000 0.291 205 Y C 2.333 178.296 175.900 0.105 0.000 1.141 205 Y CA 1.127 59.318 58.100 0.152 0.000 1.303 205 Y CB -0.155 38.575 38.460 0.451 0.000 1.015 205 Y HN 0.357 nan 8.280 nan 0.000 0.547 206 E N -0.615 119.689 120.200 0.173 0.000 2.060 206 E HA -0.120 4.222 4.350 -0.013 0.000 0.189 206 E C 1.778 178.409 176.600 0.051 0.000 0.974 206 E CA 0.425 56.863 56.400 0.064 0.000 0.808 206 E CB -0.092 29.642 29.700 0.057 0.000 0.768 206 E HN 0.171 nan 8.360 nan 0.000 0.453 207 L N 0.969 122.231 121.223 0.065 0.000 1.997 207 L HA -0.253 4.079 4.340 -0.013 0.000 0.216 207 L C 2.245 179.133 176.870 0.030 0.000 1.074 207 L CA 1.691 56.571 54.840 0.067 0.000 0.763 207 L CB -1.065 41.069 42.059 0.125 0.000 0.890 207 L HN 0.218 nan 8.230 nan 0.000 0.434 208 L N -1.303 119.875 121.223 -0.075 0.000 2.012 208 L HA -0.249 4.084 4.340 -0.013 0.000 0.210 208 L C 2.749 179.711 176.870 0.153 0.000 1.073 208 L CA 1.437 56.254 54.840 -0.039 0.000 0.748 208 L CB -0.631 41.312 42.059 -0.193 0.000 0.891 208 L HN 0.308 nan 8.230 nan 0.000 0.431 209 R N 0.326 120.958 120.500 0.221 0.000 2.103 209 R HA -0.209 4.123 4.340 -0.013 0.000 0.242 209 R C 1.740 178.117 176.300 0.129 0.000 1.142 209 R CA 2.183 58.406 56.100 0.204 0.000 0.960 209 R CB -0.264 29.926 30.300 -0.182 0.000 0.858 209 R HN 0.395 nan 8.270 nan 0.000 0.439 210 D N -0.039 120.410 120.400 0.083 0.000 2.194 210 D HA -0.047 4.585 4.640 -0.013 0.000 0.204 210 D C 1.658 178.022 176.300 0.106 0.000 0.964 210 D CA 1.182 55.226 54.000 0.074 0.000 0.846 210 D CB -0.129 40.702 40.800 0.052 0.000 0.962 210 D HN 0.364 nan 8.370 nan 0.000 0.490 211 A N 0.624 123.533 122.820 0.148 0.000 2.070 211 A HA -0.044 4.268 4.320 -0.013 0.000 0.220 211 A C 1.290 179.035 177.584 0.268 0.000 1.159 211 A CA 0.478 52.657 52.037 0.237 0.000 0.656 211 A CB -0.399 18.775 19.000 0.290 0.000 0.800 211 A HN 0.171 nan 8.150 nan 0.000 0.453 212 L N 0.473 121.820 121.223 0.207 0.000 2.371 212 L HA 0.179 4.511 4.340 -0.013 0.000 0.272 212 L C 0.647 177.596 176.870 0.132 0.000 1.124 212 L CA -0.624 54.331 54.840 0.191 0.000 0.816 212 L CB 0.869 43.039 42.059 0.186 0.000 1.129 212 L HN 0.255 nan 8.230 nan 0.000 0.448 213 K N 1.211 121.673 120.400 0.104 0.000 2.213 213 K HA -0.076 4.236 4.320 -0.013 0.000 0.243 213 K C 1.110 177.768 176.600 0.098 0.000 1.085 213 K CA -0.057 56.275 56.287 0.074 0.000 0.818 213 K CB 0.308 32.845 32.500 0.061 0.000 1.106 213 K HN 0.618 nan 8.250 nan 0.000 0.520 214 E N 0.912 121.162 120.200 0.084 0.000 2.230 214 E HA -0.161 4.181 4.350 -0.013 0.000 0.192 214 E C 0.276 176.932 176.600 0.095 0.000 0.987 214 E CA 1.118 57.566 56.400 0.079 0.000 0.841 214 E CB 0.218 29.948 29.700 0.051 0.000 0.783 214 E HN 0.493 nan 8.360 nan 0.000 0.481 215 D N 0.136 120.607 120.400 0.118 0.000 2.525 215 D HA 0.169 4.801 4.640 -0.013 0.000 0.229 215 D C -0.047 176.399 176.300 0.243 0.000 1.202 215 D CA -0.047 54.027 54.000 0.123 0.000 0.828 215 D CB 0.278 41.095 40.800 0.028 0.000 1.008 215 D HN 0.193 nan 8.370 nan 0.000 0.493 216 G N 0.651 109.578 108.800 0.211 0.000 2.432 216 G HA2 0.365 4.317 3.960 -0.013 0.000 0.239 216 G HA3 0.365 4.317 3.960 -0.013 0.000 0.239 216 G C -0.000 174.980 174.900 0.135 0.000 1.291 216 G CA -0.141 45.061 45.100 0.169 0.000 0.863 216 G HN 0.352 nan 8.290 nan 0.000 0.560 217 I N 1.216 121.829 120.570 0.072 0.000 2.569 217 I HA 0.430 4.592 4.170 -0.013 0.000 0.296 217 I C -0.345 175.736 176.117 -0.060 0.000 1.028 217 I CA -0.760 60.550 61.300 0.017 0.000 1.082 217 I CB 2.187 40.232 38.000 0.074 0.000 1.264 217 I HN 0.330 nan 8.210 nan 0.000 0.429 218 L N 4.561 125.713 121.223 -0.119 0.000 2.365 218 L HA 0.682 5.014 4.340 -0.013 0.000 0.273 218 L C -0.725 176.091 176.870 -0.090 0.000 1.000 218 L CA -0.063 54.700 54.840 -0.129 0.000 0.819 218 L CB 1.953 43.881 42.059 -0.219 0.000 1.284 218 L HN 0.660 nan 8.230 nan 0.000 0.418 219 S N 2.680 118.345 115.700 -0.057 0.000 2.594 219 S HA 0.761 5.224 4.470 -0.013 0.000 0.296 219 S C -1.171 173.444 174.600 0.025 0.000 1.124 219 S CA -0.379 57.808 58.200 -0.022 0.000 1.011 219 S CB 1.559 64.727 63.200 -0.054 0.000 1.016 219 S HN 0.714 nan 8.310 nan 0.000 0.485 220 S N 3.232 118.981 115.700 0.081 0.000 2.547 220 S HA 0.368 4.830 4.470 -0.013 0.000 0.281 220 S C -0.863 173.810 174.600 0.122 0.000 1.118 220 S CA -0.694 57.587 58.200 0.135 0.000 0.947 220 S CB 1.676 65.033 63.200 0.261 0.000 1.053 220 S HN 0.882 nan 8.310 nan 0.000 0.482 221 Q N 1.124 120.983 119.800 0.099 0.000 2.269 221 Q HA 0.229 4.562 4.340 -0.013 0.000 0.300 221 Q C 0.698 176.704 176.000 0.009 0.000 1.070 221 Q CA 0.446 56.255 55.803 0.011 0.000 0.957 221 Q CB 0.133 28.855 28.738 -0.027 0.000 1.131 221 Q HN 0.927 nan 8.270 nan 0.000 0.377 222 G N 3.858 112.597 108.800 -0.102 0.000 3.993 222 G HA2 0.149 4.102 3.960 -0.013 0.000 0.294 222 G HA3 0.149 4.102 3.960 -0.013 0.000 0.294 222 G C -0.668 174.337 174.900 0.176 0.000 1.043 222 G CA -0.258 44.876 45.100 0.057 0.000 0.839 222 G HN 0.739 nan 8.290 nan 0.000 0.516 223 E N -0.336 119.941 120.200 0.129 0.000 6.260 223 E HA -0.217 4.125 4.350 -0.013 0.000 0.174 223 E C -0.114 176.712 176.600 0.376 0.000 1.475 223 E CA 1.076 57.671 56.400 0.325 0.000 2.515 223 E CB -1.399 28.505 29.700 0.340 0.000 1.897 223 E HN 0.450 nan 8.360 nan 0.000 0.457 224 S N -0.161 115.856 115.700 0.528 0.000 2.449 224 S HA 0.423 4.886 4.470 -0.013 0.000 0.310 224 S C 1.177 175.841 174.600 0.105 0.000 1.096 224 S CA -0.122 58.234 58.200 0.261 0.000 1.095 224 S CB 1.292 64.575 63.200 0.137 0.000 1.007 224 S HN 0.639 nan 8.310 nan 0.000 0.474 225 V N 3.283 123.210 119.914 0.022 0.000 2.809 225 V HA 0.041 4.153 4.120 -0.013 0.000 0.256 225 V C 1.575 177.670 176.094 0.002 0.000 1.080 225 V CA 0.942 63.221 62.300 -0.036 0.000 1.102 225 V CB -1.317 30.409 31.823 -0.162 0.000 0.705 225 V HN 0.943 nan 8.190 nan 0.000 0.475 226 W N -0.009 121.341 121.300 0.083 0.000 2.519 226 W HA 0.262 4.917 4.660 -0.007 0.000 0.266 226 W C 1.983 178.432 176.519 -0.118 0.000 1.253 226 W CA 0.475 57.808 57.345 -0.019 0.000 1.274 226 W CB -0.036 29.395 29.460 -0.048 0.000 1.114 226 W HN 0.247 nan 8.180 nan 0.000 0.596 227 L N -2.383 118.810 121.223 -0.050 0.000 2.766 227 L HA 0.154 4.486 4.340 -0.013 0.000 0.241 227 L C 0.667 177.369 176.870 -0.279 0.000 1.080 227 L CA 0.288 54.952 54.840 -0.293 0.000 0.909 227 L CB -0.030 41.670 42.059 -0.598 0.000 1.277 227 L HN -0.034 nan 8.230 nan 0.000 0.510 228 H N -0.261 118.891 119.070 0.137 0.000 2.562 228 H HA 0.241 4.790 4.556 -0.012 0.000 0.249 228 H C 1.229 176.597 175.328 0.067 0.000 1.195 228 H CA -0.369 55.742 56.048 0.105 0.000 0.938 228 H CB 1.023 30.860 29.762 0.124 0.000 1.891 228 H HN 0.041 nan 8.280 nan 0.000 0.595 229 L N 2.980 124.274 121.223 0.118 0.000 2.046 229 L HA -0.031 4.301 4.340 -0.013 0.000 0.208 229 L C -0.488 176.415 176.870 0.056 0.000 1.077 229 L CA 1.715 56.594 54.840 0.065 0.000 0.747 229 L CB -0.880 41.230 42.059 0.085 0.000 0.896 229 L HN 0.185 nan 8.230 nan 0.000 0.432 230 P HA -0.208 nan 4.420 nan 0.000 0.217 230 P C 2.168 179.525 177.300 0.096 0.000 1.150 230 P CA 1.425 64.570 63.100 0.074 0.000 0.832 230 P CB -0.040 31.700 31.700 0.067 0.000 0.787 231 L N -0.931 120.359 121.223 0.113 0.000 2.083 231 L HA -0.123 4.209 4.340 -0.013 0.000 0.209 231 L C 2.543 179.487 176.870 0.124 0.000 1.083 231 L CA 1.357 56.276 54.840 0.132 0.000 0.752 231 L CB -0.505 41.632 42.059 0.130 0.000 0.899 231 L HN -0.193 nan 8.230 nan 0.000 0.433 232 I N -0.651 119.948 120.570 0.049 0.000 2.233 232 I HA -0.223 3.939 4.170 -0.013 0.000 0.243 232 I C 2.698 178.735 176.117 -0.134 0.000 1.093 232 I CA 1.007 62.248 61.300 -0.098 0.000 1.380 232 I CB -0.511 37.315 38.000 -0.291 0.000 1.067 232 I HN 0.265 nan 8.210 nan 0.000 0.413 233 A N 0.228 123.003 122.820 -0.075 0.000 1.917 233 A HA -0.340 3.972 4.320 -0.013 0.000 0.219 233 A C 2.198 179.787 177.584 0.008 0.000 1.182 233 A CA 2.440 54.449 52.037 -0.048 0.000 0.633 233 A CB -1.074 17.925 19.000 -0.002 0.000 0.819 233 A HN 0.581 nan 8.150 nan 0.000 0.448 234 H N -0.833 118.234 119.070 -0.005 0.000 2.326 234 H HA -0.026 4.522 4.556 -0.013 0.000 0.301 234 H C 1.820 177.177 175.328 0.049 0.000 1.081 234 H CA 1.703 57.790 56.048 0.065 0.000 1.334 234 H CB -0.290 29.542 29.762 0.117 0.000 1.385 234 H HN 0.314 nan 8.280 nan 0.000 0.504 235 L N -0.165 121.031 121.223 -0.044 0.000 2.012 235 L HA -0.139 4.193 4.340 -0.013 0.000 0.210 235 L C 2.282 178.760 176.870 -0.652 0.000 1.073 235 L CA 1.429 56.023 54.840 -0.409 0.000 0.748 235 L CB -0.587 41.377 42.059 -0.159 0.000 0.891 235 L HN 0.253 nan 8.230 nan 0.000 0.431 236 V N -0.079 119.629 119.914 -0.342 0.000 2.343 236 V HA -0.296 3.816 4.120 -0.013 0.000 0.247 236 V C 2.750 178.689 176.094 -0.258 0.000 1.051 236 V CA 1.641 63.780 62.300 -0.269 0.000 1.036 236 V CB -1.056 30.666 31.823 -0.168 0.000 0.654 236 V HN 0.636 nan 8.190 nan 0.000 0.451 237 A N 0.669 123.360 122.820 -0.216 0.000 1.858 237 A HA -0.235 4.077 4.320 -0.013 0.000 0.216 237 A C 2.129 179.652 177.584 -0.102 0.000 1.190 237 A CA 2.125 54.088 52.037 -0.123 0.000 0.617 237 A CB -0.824 18.134 19.000 -0.069 0.000 0.827 237 A HN 0.711 nan 8.150 nan 0.000 0.443 238 F N 0.296 120.128 119.950 -0.198 0.000 2.234 238 F HA -0.089 4.431 4.527 -0.013 0.000 0.299 238 F C 1.742 177.497 175.800 -0.075 0.000 1.087 238 F CA 1.422 59.330 58.000 -0.153 0.000 1.340 238 F CB -0.550 38.327 39.000 -0.205 0.000 1.031 238 F HN 0.146 nan 8.300 nan 0.000 0.500 239 N N 1.087 119.524 118.700 -0.438 0.000 2.381 239 N HA -0.091 4.642 4.740 -0.013 0.000 0.182 239 N C 1.667 177.218 175.510 0.068 0.000 1.025 239 N CA 0.739 53.716 53.050 -0.121 0.000 0.888 239 N CB -0.236 38.113 38.487 -0.229 0.000 0.965 239 N HN 0.469 nan 8.380 nan 0.000 0.438 240 R N 0.757 121.255 120.500 -0.004 0.000 2.235 240 R HA 0.045 4.377 4.340 -0.013 0.000 0.213 240 R C 1.630 177.956 176.300 0.042 0.000 1.059 240 R CA 0.545 56.666 56.100 0.035 0.000 0.997 240 R CB 0.196 30.499 30.300 0.006 0.000 0.884 240 R HN 0.042 nan 8.270 nan 0.000 0.462 241 K N 0.566 120.993 120.400 0.045 0.000 2.116 241 K HA 0.017 4.329 4.320 -0.013 0.000 0.203 241 K C 1.931 178.534 176.600 0.005 0.000 1.052 241 K CA 1.077 57.388 56.287 0.040 0.000 0.952 241 K CB 0.084 32.625 32.500 0.068 0.000 0.729 241 K HN 0.223 nan 8.250 nan 0.000 0.446 242 I N -0.821 119.740 120.570 -0.015 0.000 2.494 242 I HA -0.025 4.138 4.170 -0.013 0.000 0.250 242 I C 0.290 176.175 176.117 -0.387 0.000 1.112 242 I CA 0.374 61.540 61.300 -0.224 0.000 1.438 242 I CB 0.119 37.921 38.000 -0.329 0.000 1.111 242 I HN -0.160 nan 8.210 nan 0.000 0.431 243 F N 1.369 121.342 119.950 0.037 0.000 2.480 243 F HA 0.355 4.874 4.527 -0.013 0.000 0.329 243 F C -1.515 174.297 175.800 0.020 0.000 1.091 243 F CA -2.227 55.793 58.000 0.033 0.000 0.972 243 F CB 0.428 39.448 39.000 0.034 0.000 1.150 243 F HN -0.244 nan 8.300 nan 0.000 0.467 244 P HA 0.028 nan 4.420 nan 0.000 0.229 244 P C -0.340 177.021 177.300 0.101 0.000 1.160 244 P CA 0.720 63.889 63.100 0.114 0.000 0.777 244 P CB 0.417 32.170 31.700 0.089 0.000 0.814 245 A N -0.159 122.735 122.820 0.125 0.000 2.414 245 A HA 0.561 4.873 4.320 -0.013 0.000 0.286 245 A C -1.172 176.447 177.584 0.057 0.000 1.073 245 A CA -0.475 51.605 52.037 0.070 0.000 0.727 245 A CB 1.629 20.653 19.000 0.040 0.000 1.215 245 A HN -0.137 nan 8.150 nan 0.000 0.430 246 V N 2.807 122.748 119.914 0.046 0.000 2.482 246 V HA 0.746 4.859 4.120 -0.013 0.000 0.295 246 V C 0.103 176.230 176.094 0.055 0.000 1.026 246 V CA 0.039 62.356 62.300 0.028 0.000 0.856 246 V CB 1.816 33.651 31.823 0.020 0.000 1.001 246 V HN 1.174 nan 8.190 nan 0.000 0.424 247 T N 1.622 116.236 114.554 0.100 0.000 2.906 247 T HA 0.722 5.064 4.350 -0.013 0.000 0.295 247 T C -1.340 173.539 174.700 0.297 0.000 1.075 247 T CA -0.757 61.461 62.100 0.198 0.000 1.005 247 T CB 2.182 71.184 68.868 0.224 0.000 1.136 247 T HN 0.500 nan 8.240 nan 0.000 0.498 248 Y N 1.255 121.649 120.300 0.158 0.000 2.332 248 Y HA 0.644 5.185 4.550 -0.013 0.000 0.326 248 Y C -0.279 175.620 175.900 -0.001 0.000 0.978 248 Y CA -0.709 57.426 58.100 0.059 0.000 1.205 248 Y CB 0.864 39.317 38.460 -0.012 0.000 1.131 248 Y HN 1.178 nan 8.280 nan 0.000 0.462 249 A N 4.804 127.342 122.820 -0.470 0.000 2.269 249 A HA 0.786 5.098 4.320 -0.013 0.000 0.319 249 A C -0.981 176.286 177.584 -0.528 0.000 1.110 249 A CA -0.517 51.092 52.037 -0.712 0.000 0.847 249 A CB 1.153 19.173 19.000 -1.633 0.000 1.161 249 A HN 0.775 nan 8.150 nan 0.000 0.497 250 Q N -0.658 118.975 119.800 -0.279 0.000 2.511 250 Q HA 0.717 5.049 4.340 -0.013 0.000 0.289 250 Q C -0.841 175.180 176.000 0.034 0.000 1.021 250 Q CA -0.148 55.554 55.803 -0.169 0.000 0.785 250 Q CB 1.520 30.141 28.738 -0.194 0.000 1.472 250 Q HN 1.293 nan 8.270 nan 0.000 0.411 251 S N 0.218 115.979 115.700 0.101 0.000 2.638 251 S HA 0.769 5.232 4.470 -0.013 0.000 0.274 251 S C -0.307 174.358 174.600 0.108 0.000 1.157 251 S CA -0.883 57.429 58.200 0.186 0.000 0.826 251 S CB 0.395 63.775 63.200 0.299 0.000 1.139 251 S HN 1.073 nan 8.310 nan 0.000 0.474 252 I N -0.036 120.656 120.570 0.204 0.000 2.696 252 I HA 0.721 4.883 4.170 -0.013 0.000 0.284 252 I C -0.899 175.233 176.117 0.024 0.000 1.129 252 I CA -0.748 60.644 61.300 0.154 0.000 1.410 252 I CB 0.600 38.736 38.000 0.228 0.000 1.399 252 I HN 0.394 nan 8.210 nan 0.000 0.579 253 V N 4.747 124.659 119.914 -0.003 0.000 2.663 253 V HA 0.072 4.184 4.120 -0.013 0.000 0.286 253 V C 0.774 176.850 176.094 -0.031 0.000 1.085 253 V CA 0.018 62.276 62.300 -0.070 0.000 0.916 253 V CB 1.455 33.200 31.823 -0.130 0.000 1.039 253 V HN 1.034 nan 8.190 nan 0.000 0.453 254 S N 2.582 118.266 115.700 -0.026 0.000 2.368 254 S HA -0.172 4.290 4.470 -0.013 0.000 0.225 254 S C 1.609 176.087 174.600 -0.204 0.000 1.030 254 S CA 1.826 60.003 58.200 -0.039 0.000 0.999 254 S CB -0.400 62.850 63.200 0.084 0.000 0.844 254 S HN 0.992 nan 8.310 nan 0.000 0.459 255 T N -2.415 112.048 114.554 -0.151 0.000 3.169 255 T HA 0.230 4.572 4.350 -0.013 0.000 0.250 255 T C 0.110 174.660 174.700 -0.250 0.000 1.111 255 T CA -0.429 61.502 62.100 -0.281 0.000 1.010 255 T CB -0.598 68.241 68.868 -0.049 0.000 0.984 255 T HN 0.395 nan 8.240 nan 0.000 0.537 256 Y N 2.883 122.980 120.300 -0.338 0.000 2.299 256 Y HA 0.411 4.954 4.550 -0.012 0.000 0.326 256 Y C -2.552 173.093 175.900 -0.425 0.000 1.164 256 Y CA -3.150 54.747 58.100 -0.339 0.000 1.234 256 Y CB 0.816 39.112 38.460 -0.274 0.000 1.219 256 Y HN -0.049 nan 8.280 nan 0.000 0.497 257 P HA -0.070 nan 4.420 nan 0.000 0.255 257 P C 0.123 177.097 177.300 -0.544 0.000 1.161 257 P CA 1.559 64.081 63.100 -0.964 0.000 0.768 257 P CB 0.363 31.182 31.700 -1.469 0.000 0.746 258 S N 2.512 117.979 115.700 -0.387 0.000 2.981 258 S HA -0.223 4.240 4.470 -0.013 0.000 0.274 258 S C 1.311 175.864 174.600 -0.079 0.000 1.297 258 S CA 1.809 59.871 58.200 -0.231 0.000 1.266 258 S CB -1.829 61.276 63.200 -0.157 0.000 1.542 258 S HN 1.020 nan 8.310 nan 0.000 0.674 259 G N 0.043 108.811 108.800 -0.055 0.000 2.157 259 G HA2 -0.185 3.767 3.960 -0.013 0.000 0.239 259 G HA3 -0.185 3.767 3.960 -0.013 0.000 0.239 259 G C -0.100 174.892 174.900 0.153 0.000 0.982 259 G CA 0.653 45.767 45.100 0.023 0.000 0.650 259 G HN 2.055 nan 8.290 nan 0.000 0.527 260 S N -0.521 115.329 115.700 0.250 0.000 2.672 260 S HA 0.749 5.211 4.470 -0.013 0.000 0.291 260 S C -0.304 174.334 174.600 0.063 0.000 1.145 260 S CA -0.266 58.020 58.200 0.143 0.000 1.013 260 S CB 1.858 65.135 63.200 0.130 0.000 1.017 260 S HN 0.758 nan 8.310 nan 0.000 0.487 261 M N 4.007 123.449 119.600 -0.263 0.000 2.277 261 M HA 0.561 5.034 4.480 -0.013 0.000 0.350 261 M C 0.448 176.263 176.300 -0.808 0.000 1.180 261 M CA -0.148 54.747 55.300 -0.675 0.000 1.103 261 M CB 0.959 32.895 32.600 -1.108 0.000 1.577 261 M HN 0.992 nan 8.290 nan 0.000 0.459 262 G N 2.708 111.074 108.800 -0.723 0.000 2.488 262 G HA2 0.608 4.561 3.960 -0.013 0.000 0.318 262 G HA3 0.608 4.561 3.960 -0.013 0.000 0.318 262 G C -2.013 172.175 174.900 -1.186 0.000 1.188 262 G CA -0.370 44.226 45.100 -0.840 0.000 0.944 262 G HN 0.725 nan 8.290 nan 0.000 0.495 263 Y N -0.508 119.345 120.300 -0.745 0.000 2.396 263 Y HA 0.394 4.937 4.550 -0.013 0.000 0.332 263 Y C -0.348 175.257 175.900 -0.492 0.000 1.034 263 Y CA -1.053 56.761 58.100 -0.476 0.000 1.057 263 Y CB 2.135 40.371 38.460 -0.372 0.000 1.220 263 Y HN 0.358 nan 8.280 nan 0.000 0.440 264 L N 5.716 126.914 121.223 -0.043 0.000 2.282 264 L HA 0.632 4.964 4.340 -0.013 0.000 0.288 264 L C -1.169 175.723 176.870 0.037 0.000 1.033 264 L CA -0.458 54.417 54.840 0.059 0.000 0.807 264 L CB 0.797 42.925 42.059 0.115 0.000 1.209 264 L HN 0.731 nan 8.230 nan 0.000 0.423 265 I N 5.085 125.680 120.570 0.042 0.000 2.500 265 I HA 0.303 4.465 4.170 -0.013 0.000 0.286 265 I C -0.855 175.235 176.117 -0.044 0.000 1.063 265 I CA -0.436 60.878 61.300 0.023 0.000 1.062 265 I CB 1.922 40.002 38.000 0.133 0.000 1.223 265 I HN 0.526 nan 8.210 nan 0.000 0.435 266 C N 4.736 123.915 119.300 -0.202 0.000 2.507 266 C HA 0.910 5.362 4.460 -0.013 0.000 0.319 266 C C 0.420 175.203 174.990 -0.345 0.000 1.208 266 C CA -0.545 58.232 59.018 -0.401 0.000 1.619 266 C CB 1.254 28.364 27.740 -1.049 0.000 2.230 266 C HN 0.835 nan 8.230 nan 0.000 0.492 267 A N 2.140 124.866 122.820 -0.156 0.000 2.365 267 A HA 0.624 4.937 4.320 -0.013 0.000 0.318 267 A C 0.560 178.233 177.584 0.148 0.000 1.091 267 A CA -0.532 51.501 52.037 -0.008 0.000 0.763 267 A CB 0.836 19.852 19.000 0.028 0.000 1.248 267 A HN 0.931 nan 8.150 nan 0.000 0.442 268 K N 0.594 121.114 120.400 0.200 0.000 2.103 268 K HA -0.076 4.236 4.320 -0.013 0.000 0.204 268 K C 0.451 177.140 176.600 0.148 0.000 1.052 268 K CA 0.898 57.334 56.287 0.248 0.000 0.945 268 K CB -0.020 32.614 32.500 0.223 0.000 0.722 268 K HN 0.690 nan 8.250 nan 0.000 0.443 269 N N 0.650 119.413 118.700 0.104 0.000 2.430 269 N HA 0.067 4.799 4.740 -0.013 0.000 0.265 269 N C 0.180 175.723 175.510 0.056 0.000 1.100 269 N CA -0.012 53.077 53.050 0.066 0.000 0.961 269 N CB 1.462 39.974 38.487 0.041 0.000 1.075 269 N HN 0.065 nan 8.380 nan 0.000 0.478 270 A N 3.772 126.621 122.820 0.048 0.000 2.172 270 A HA -0.085 4.227 4.320 -0.013 0.000 0.216 270 A C 1.197 178.794 177.584 0.021 0.000 1.154 270 A CA 0.901 52.962 52.037 0.040 0.000 0.701 270 A CB -0.260 18.761 19.000 0.035 0.000 0.789 270 A HN 0.753 nan 8.150 nan 0.000 0.465 271 N N -0.834 117.875 118.700 0.014 0.000 2.325 271 N HA 0.049 4.782 4.740 -0.013 0.000 0.182 271 N C 0.567 176.072 175.510 -0.007 0.000 1.088 271 N CA 0.132 53.183 53.050 0.001 0.000 0.879 271 N CB -0.093 38.392 38.487 -0.003 0.000 0.983 271 N HN 0.272 nan 8.380 nan 0.000 0.471 272 R N 1.972 122.472 120.500 -0.000 0.000 2.421 272 R HA 0.042 4.374 4.340 -0.013 0.000 0.305 272 R C -0.959 175.331 176.300 -0.017 0.000 1.039 272 R CA -0.088 56.007 56.100 -0.007 0.000 1.003 272 R CB -0.312 29.994 30.300 0.010 0.000 0.959 272 R HN -0.066 nan 8.270 nan 0.000 0.427 273 D N 3.909 124.289 120.400 -0.033 0.000 2.443 273 D HA 0.042 4.674 4.640 -0.013 0.000 0.221 273 D C 0.948 177.208 176.300 -0.067 0.000 1.097 273 D CA -0.427 53.535 54.000 -0.062 0.000 0.865 273 D CB 1.045 41.803 40.800 -0.069 0.000 1.034 273 D HN 0.337 nan 8.370 nan 0.000 0.511 274 V N 1.962 121.831 119.914 -0.074 0.000 3.305 274 V HA -0.043 4.070 4.120 -0.013 0.000 0.269 274 V C 1.511 177.573 176.094 -0.053 0.000 1.157 274 V CA 1.735 64.029 62.300 -0.011 0.000 1.157 274 V CB -1.132 30.711 31.823 0.034 0.000 0.772 274 V HN 0.633 nan 8.190 nan 0.000 0.498 275 T N -1.454 112.913 114.554 -0.311 0.000 3.107 275 T HA 0.153 4.495 4.350 -0.013 0.000 0.249 275 T C 0.787 175.423 174.700 -0.107 0.000 1.096 275 T CA 0.611 62.393 62.100 -0.530 0.000 1.012 275 T CB -0.549 67.829 68.868 -0.817 0.000 0.977 275 T HN 0.765 nan 8.240 nan 0.000 0.527 276 T N 1.157 115.646 114.554 -0.108 0.000 2.815 276 T HA 0.579 4.921 4.350 -0.013 0.000 0.289 276 T C -3.198 171.380 174.700 -0.203 0.000 1.000 276 T CA -2.163 59.849 62.100 -0.146 0.000 0.958 276 T CB 1.914 70.722 68.868 -0.101 0.000 0.944 276 T HN -0.079 nan 8.240 nan 0.000 0.442 277 P HA 0.180 nan 4.420 nan 0.000 0.268 277 P C 1.055 178.306 177.300 -0.081 0.000 1.208 277 P CA -0.251 62.683 63.100 -0.277 0.000 0.777 277 P CB 0.539 32.028 31.700 -0.351 0.000 0.875 278 A N 4.404 127.235 122.820 0.019 0.000 1.841 278 A HA -0.158 4.154 4.320 -0.013 0.000 0.216 278 A C 1.227 178.822 177.584 0.019 0.000 1.199 278 A CA 1.425 53.475 52.037 0.022 0.000 0.621 278 A CB -0.511 18.517 19.000 0.047 0.000 0.835 278 A HN 0.578 nan 8.150 nan 0.000 0.445 279 R N -1.733 118.806 120.500 0.064 0.000 2.778 279 R HA 0.510 4.842 4.340 -0.013 0.000 0.277 279 R C -0.947 175.348 176.300 -0.007 0.000 0.977 279 R CA -0.161 55.961 56.100 0.037 0.000 0.950 279 R CB 1.603 31.943 30.300 0.068 0.000 1.165 279 R HN 0.298 nan 8.270 nan 0.000 0.474 280 T N 2.662 117.188 114.554 -0.047 0.000 2.758 280 T HA 0.379 4.721 4.350 -0.013 0.000 0.285 280 T C -0.123 174.513 174.700 -0.106 0.000 0.981 280 T CA -0.665 61.374 62.100 -0.102 0.000 0.965 280 T CB 0.335 69.147 68.868 -0.093 0.000 0.927 280 T HN 0.297 nan 8.240 nan 0.000 0.448 281 L N 5.582 126.703 121.223 -0.169 0.000 2.410 281 L HA 0.321 4.653 4.340 -0.013 0.000 0.273 281 L C 1.499 178.301 176.870 -0.113 0.000 1.152 281 L CA -0.652 54.097 54.840 -0.151 0.000 0.855 281 L CB 0.693 42.613 42.059 -0.233 0.000 1.129 281 L HN 0.766 nan 8.230 nan 0.000 0.463 282 T N -0.443 114.064 114.554 -0.078 0.000 2.847 282 T HA 0.380 4.723 4.350 -0.013 0.000 0.279 282 T C 1.278 175.939 174.700 -0.066 0.000 0.984 282 T CA -0.231 61.830 62.100 -0.065 0.000 0.988 282 T CB 1.577 70.418 68.868 -0.045 0.000 1.040 282 T HN 0.618 nan 8.240 nan 0.000 0.528 283 A N 0.659 123.444 122.820 -0.059 0.000 1.958 283 A HA -0.175 4.138 4.320 -0.013 0.000 0.221 283 A C 2.154 179.709 177.584 -0.048 0.000 1.178 283 A CA 2.011 54.014 52.037 -0.056 0.000 0.642 283 A CB -0.991 17.980 19.000 -0.048 0.000 0.816 283 A HN 0.970 nan 8.150 nan 0.000 0.453 284 E N -0.752 119.424 120.200 -0.041 0.000 2.170 284 E HA -0.127 4.215 4.350 -0.013 0.000 0.191 284 E C 2.153 178.734 176.600 -0.032 0.000 0.981 284 E CA 0.815 57.195 56.400 -0.033 0.000 0.830 284 E CB -0.237 29.448 29.700 -0.026 0.000 0.775 284 E HN 0.741 nan 8.360 nan 0.000 0.470 285 Q N 0.673 120.452 119.800 -0.035 0.000 2.170 285 Q HA -0.122 4.211 4.340 -0.013 0.000 0.203 285 Q C 2.230 178.208 176.000 -0.037 0.000 0.976 285 Q CA 0.997 56.782 55.803 -0.030 0.000 0.858 285 Q CB -0.100 28.620 28.738 -0.029 0.000 0.907 285 Q HN 0.351 nan 8.270 nan 0.000 0.433 286 I N 0.602 121.141 120.570 -0.051 0.000 2.163 286 I HA -0.279 3.884 4.170 -0.013 0.000 0.240 286 I C 2.460 178.553 176.117 -0.039 0.000 1.081 286 I CA 1.182 62.452 61.300 -0.052 0.000 1.353 286 I CB -0.182 37.778 38.000 -0.066 0.000 1.054 286 I HN 0.078 nan 8.210 nan 0.000 0.407 287 K N 1.165 121.541 120.400 -0.040 0.000 2.097 287 K HA -0.131 4.182 4.320 -0.013 0.000 0.205 287 K C 2.184 178.766 176.600 -0.030 0.000 1.050 287 K CA 1.261 57.526 56.287 -0.037 0.000 0.938 287 K CB -0.128 32.350 32.500 -0.037 0.000 0.718 287 K HN 0.288 nan 8.250 nan 0.000 0.442 288 A N 0.876 123.680 122.820 -0.026 0.000 1.917 288 A HA -0.158 4.154 4.320 -0.013 0.000 0.219 288 A C 1.916 179.487 177.584 -0.021 0.000 1.182 288 A CA 1.427 53.451 52.037 -0.021 0.000 0.633 288 A CB -0.537 18.453 19.000 -0.017 0.000 0.819 288 A HN 0.352 nan 8.150 nan 0.000 0.448 289 L N -0.854 120.354 121.223 -0.024 0.000 2.591 289 L HA 0.065 4.397 4.340 -0.013 0.000 0.228 289 L C 0.822 177.684 176.870 -0.013 0.000 1.133 289 L CA 0.226 55.051 54.840 -0.025 0.000 0.880 289 L CB -0.529 41.509 42.059 -0.036 0.000 1.033 289 L HN 0.644 nan 8.230 nan 0.000 0.450 290 N N 1.338 120.027 118.700 -0.019 0.000 2.705 290 N HA -0.206 4.527 4.740 -0.013 0.000 0.255 290 N C -0.422 175.080 175.510 -0.014 0.000 1.008 290 N CA -0.196 52.839 53.050 -0.026 0.000 0.742 290 N CB -0.592 37.880 38.487 -0.026 0.000 0.906 290 N HN 0.297 nan 8.380 nan 0.000 0.541 291 L N 1.298 122.521 121.223 -0.001 0.000 2.281 291 L HA 0.242 4.574 4.340 -0.013 0.000 0.285 291 L C 1.735 178.596 176.870 -0.014 0.000 1.074 291 L CA -0.464 54.404 54.840 0.048 0.000 0.817 291 L CB 1.185 43.299 42.059 0.091 0.000 1.168 291 L HN 0.217 nan 8.230 nan 0.000 0.434 292 R N 2.067 122.538 120.500 -0.050 0.000 2.279 292 R HA 0.092 4.424 4.340 -0.013 0.000 0.195 292 R C 1.037 177.350 176.300 0.022 0.000 0.905 292 R CA 0.521 56.477 56.100 -0.239 0.000 1.044 292 R CB 0.377 30.148 30.300 -0.882 0.000 1.056 292 R HN 0.573 nan 8.270 nan 0.000 0.535 293 F N -0.422 119.624 119.950 0.160 0.000 2.537 293 F HA 0.195 4.713 4.527 -0.014 0.000 0.277 293 F C 0.491 176.402 175.800 0.185 0.000 1.013 293 F CA -0.401 57.766 58.000 0.278 0.000 1.332 293 F CB 0.413 39.679 39.000 0.443 0.000 1.108 293 F HN -0.196 nan 8.300 nan 0.000 0.679 294 Y N 2.835 123.331 120.300 0.327 0.000 2.301 294 Y HA 0.407 4.949 4.550 -0.013 0.000 0.325 294 Y C -0.452 175.473 175.900 0.041 0.000 1.203 294 Y CA -0.545 57.689 58.100 0.223 0.000 1.255 294 Y CB 0.454 39.090 38.460 0.294 0.000 1.232 294 Y HN 0.339 nan 8.280 nan 0.000 0.501 295 N N 0.063 118.240 118.700 -0.872 0.000 3.227 295 N HA 0.139 4.871 4.740 -0.013 0.000 0.241 295 N C -0.585 174.456 175.510 -0.781 0.000 1.480 295 N CA -0.278 52.356 53.050 -0.692 0.000 0.886 295 N CB 0.667 38.968 38.487 -0.311 0.000 1.406 295 N HN 0.417 nan 8.380 nan 0.000 0.514 296 S N -0.120 115.309 115.700 -0.452 0.000 2.370 296 S HA -0.165 4.297 4.470 -0.013 0.000 0.226 296 S C 1.040 175.527 174.600 -0.187 0.000 1.033 296 S CA 1.826 59.848 58.200 -0.296 0.000 1.011 296 S CB -0.462 62.601 63.200 -0.229 0.000 0.852 296 S HN 0.690 nan 8.310 nan 0.000 0.457 297 E N 1.098 121.191 120.200 -0.179 0.000 2.031 297 E HA -0.070 4.272 4.350 -0.013 0.000 0.193 297 E C 2.213 178.759 176.600 -0.091 0.000 0.994 297 E CA 0.848 57.182 56.400 -0.111 0.000 0.800 297 E CB -0.842 28.795 29.700 -0.105 0.000 0.752 297 E HN 0.247 nan 8.360 nan 0.000 0.447 298 V N 0.864 120.677 119.914 -0.169 0.000 2.282 298 V HA -0.358 3.754 4.120 -0.013 0.000 0.249 298 V C 2.191 178.246 176.094 -0.064 0.000 1.057 298 V CA 2.404 64.615 62.300 -0.147 0.000 1.032 298 V CB -0.676 31.006 31.823 -0.236 0.000 0.645 298 V HN 0.404 nan 8.190 nan 0.000 0.447 299 H N 0.207 119.120 119.070 -0.262 0.000 2.268 299 H HA -0.271 4.278 4.556 -0.013 0.000 0.288 299 H C 2.513 177.958 175.328 0.196 0.000 1.088 299 H CA 2.523 58.568 56.048 -0.005 0.000 1.182 299 H CB -0.042 29.719 29.762 -0.002 0.000 1.348 299 H HN 0.097 nan 8.280 nan 0.000 0.499 300 K N 0.333 120.971 120.400 0.396 0.000 2.044 300 K HA -0.140 4.173 4.320 -0.013 0.000 0.210 300 K C 2.340 179.108 176.600 0.280 0.000 1.049 300 K CA 1.358 57.838 56.287 0.321 0.000 0.927 300 K CB -0.817 31.758 32.500 0.125 0.000 0.713 300 K HN 0.487 nan 8.250 nan 0.000 0.443 301 A N 0.574 123.483 122.820 0.149 0.000 2.067 301 A HA -0.033 4.280 4.320 -0.013 0.000 0.219 301 A C 2.171 179.811 177.584 0.093 0.000 1.158 301 A CA 1.712 53.809 52.037 0.101 0.000 0.661 301 A CB -0.414 18.609 19.000 0.038 0.000 0.801 301 A HN 0.352 nan 8.150 nan 0.000 0.452 302 A N -1.656 121.203 122.820 0.064 0.000 2.172 302 A HA 0.129 4.441 4.320 -0.013 0.000 0.216 302 A C 1.476 178.937 177.584 -0.206 0.000 1.154 302 A CA 0.906 52.889 52.037 -0.090 0.000 0.701 302 A CB -0.645 18.235 19.000 -0.199 0.000 0.789 302 A HN 0.495 nan 8.150 nan 0.000 0.465 303 F N -1.127 118.834 119.950 0.019 0.000 2.695 303 F HA 0.179 4.699 4.527 -0.012 0.000 0.303 303 F C 0.549 176.357 175.800 0.014 0.000 1.091 303 F CA -0.017 57.995 58.000 0.019 0.000 1.300 303 F CB 0.561 39.580 39.000 0.031 0.000 1.071 303 F HN -0.148 nan 8.300 nan 0.000 0.578 304 V N 3.734 123.741 119.914 0.155 0.000 2.370 304 V HA 0.092 4.205 4.120 -0.013 0.000 0.257 304 V C 0.222 176.331 176.094 0.024 0.000 1.064 304 V CA -0.354 61.995 62.300 0.082 0.000 0.975 304 V CB -0.094 31.764 31.823 0.059 0.000 1.067 304 V HN 0.090 nan 8.190 nan 0.000 0.485 305 L N 7.119 128.344 121.223 0.003 0.000 2.375 305 L HA 0.450 4.782 4.340 -0.013 0.000 0.271 305 L C -1.895 174.897 176.870 -0.130 0.000 1.107 305 L CA -1.778 53.017 54.840 -0.075 0.000 0.806 305 L CB 0.777 42.792 42.059 -0.073 0.000 1.146 305 L HN 0.388 nan 8.230 nan 0.000 0.447 306 P HA -0.027 nan 4.420 nan 0.000 0.268 306 P C 0.083 177.202 177.300 -0.302 0.000 1.208 306 P CA -0.228 62.713 63.100 -0.265 0.000 0.777 306 P CB 0.569 31.988 31.700 -0.468 0.000 0.875 307 Q N 1.940 121.657 119.800 -0.137 0.000 2.045 307 Q HA -0.200 4.132 4.340 -0.013 0.000 0.206 307 Q C 1.697 177.635 176.000 -0.104 0.000 0.991 307 Q CA 2.180 57.943 55.803 -0.068 0.000 0.851 307 Q CB -1.061 27.698 28.738 0.035 0.000 0.911 307 Q HN 0.631 nan 8.270 nan 0.000 0.418 308 F N -1.721 118.211 119.950 -0.031 0.000 2.171 308 F HA -0.060 4.461 4.527 -0.011 0.000 0.300 308 F C 1.789 177.553 175.800 -0.061 0.000 1.090 308 F CA 0.977 58.956 58.000 -0.036 0.000 1.293 308 F CB -0.975 38.007 39.000 -0.029 0.000 1.013 308 F HN -0.070 nan 8.300 nan 0.000 0.486 309 V N 0.746 120.114 119.914 -0.910 0.000 2.427 309 V HA -0.228 3.884 4.120 -0.013 0.000 0.248 309 V C 2.614 178.555 176.094 -0.256 0.000 1.051 309 V CA 2.087 64.062 62.300 -0.543 0.000 1.048 309 V CB -0.861 30.578 31.823 -0.639 0.000 0.666 309 V HN 0.374 nan 8.190 nan 0.000 0.456 310 K N 0.074 120.345 120.400 -0.215 0.000 2.148 310 K HA -0.150 4.162 4.320 -0.013 0.000 0.204 310 K C 2.079 178.642 176.600 -0.060 0.000 1.050 310 K CA 1.171 57.396 56.287 -0.104 0.000 0.942 310 K CB -0.078 32.377 32.500 -0.074 0.000 0.724 310 K HN 0.444 nan 8.250 nan 0.000 0.446 311 N N 0.965 119.639 118.700 -0.043 0.000 2.039 311 N HA -0.150 4.582 4.740 -0.013 0.000 0.193 311 N C 1.572 177.078 175.510 -0.006 0.000 1.044 311 N CA 1.533 54.580 53.050 -0.004 0.000 0.847 311 N CB -0.485 38.021 38.487 0.032 0.000 1.030 311 N HN 0.171 nan 8.380 nan 0.000 0.422 312 A N 0.412 123.228 122.820 -0.008 0.000 2.225 312 A HA 0.019 4.332 4.320 -0.013 0.000 0.215 312 A C 0.926 178.486 177.584 -0.040 0.000 1.164 312 A CA 0.623 52.655 52.037 -0.010 0.000 0.710 312 A CB -0.423 18.581 19.000 0.006 0.000 0.780 312 A HN 0.254 nan 8.150 nan 0.000 0.473 313 L N 0.302 121.492 121.223 -0.055 0.000 2.825 313 L HA 0.397 4.729 4.340 -0.013 0.000 0.236 313 L C -0.347 176.504 176.870 -0.032 0.000 1.301 313 L CA -0.152 54.652 54.840 -0.061 0.000 0.977 313 L CB 0.019 42.024 42.059 -0.090 0.000 1.300 313 L HN 0.317 nan 8.230 nan 0.000 0.486 314 E N 0.000 120.189 120.200 -0.019 0.000 2.725 314 E HA 0.000 4.342 4.350 -0.013 0.000 0.291 314 E CA 0.000 56.396 56.400 -0.007 0.000 0.976 314 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 314 E HN 0.000 nan 8.360 nan 0.000 0.440