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 3mug_1_D DATA FIRST_RESID 2 DATA SEQUENCE EQLVESGGGV VQPGGSLRLS cLASGFTFHK YGMHWVRQAP GKGLEWVALI DATA SEQUENCE DDGMRKYHSD SMWGRVTISR DNSKNTLYLQ LKVEDTAMFF cAREAGGPMD DATA SEQUENCE VWGKGTTVTV SSASTKGPSV FPLAPSSKSX XTSGGTAALG cLVKDYFPEP DATA SEQUENCE VTVXSWXXXX NSGALTSGXV HTFPAVLQSX SGLYSLSSVV TVPSSSLGTX DATA SEQUENCE XQXTYIcNVN HKPSNTKVDK RXXVEPKXXX S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.678 176.600 0.130 0.000 1.382 2 E CA 0.000 56.500 56.400 0.167 0.000 0.976 2 E CB 0.000 29.756 29.700 0.092 0.000 0.812 3 Q N 1.851 121.760 119.800 0.181 0.000 2.399 3 Q HA 0.726 5.066 4.340 -0.000 0.000 0.276 3 Q C -0.793 175.305 176.000 0.163 0.000 1.098 3 Q CA -1.123 54.759 55.803 0.132 0.000 0.827 3 Q CB 2.691 31.480 28.738 0.085 0.000 1.386 3 Q HN 0.516 nan 8.270 nan 0.000 0.443 4 L N 1.689 122.983 121.223 0.119 0.000 2.441 4 L HA 0.502 4.842 4.340 -0.000 0.000 0.270 4 L C -0.929 175.987 176.870 0.076 0.000 0.973 4 L CA -1.024 53.872 54.840 0.094 0.000 0.842 4 L CB 1.965 44.076 42.059 0.086 0.000 1.239 4 L HN 0.385 nan 8.230 nan 0.000 0.406 5 V N -0.288 119.651 119.914 0.041 0.000 2.350 5 V HA 0.553 4.673 4.120 -0.000 0.000 0.285 5 V C -0.286 175.843 176.094 0.059 0.000 1.014 5 V CA -0.684 61.647 62.300 0.052 0.000 0.831 5 V CB 1.220 33.065 31.823 0.037 0.000 1.000 5 V HN 0.668 nan 8.190 nan 0.000 0.433 6 E N 3.603 123.866 120.200 0.104 0.000 2.343 6 E HA 0.716 5.066 4.350 -0.000 0.000 0.269 6 E C 0.299 176.973 176.600 0.123 0.000 1.047 6 E CA 0.001 56.497 56.400 0.160 0.000 0.874 6 E CB 1.528 31.372 29.700 0.240 0.000 1.033 6 E HN 1.099 nan 8.360 nan 0.000 0.409 7 S N 0.002 115.781 115.700 0.131 0.000 2.638 7 S HA 0.760 5.230 4.470 -0.000 0.000 0.274 7 S C 0.642 175.287 174.600 0.075 0.000 1.157 7 S CA -0.387 57.864 58.200 0.086 0.000 0.826 7 S CB 1.630 64.870 63.200 0.065 0.000 1.139 7 S HN 0.916 nan 8.310 nan 0.000 0.474 8 G N -0.269 108.557 108.800 0.045 0.000 2.254 8 G HA2 0.007 3.967 3.960 -0.000 0.000 0.225 8 G HA3 0.007 3.967 3.960 -0.000 0.000 0.225 8 G C 0.714 175.610 174.900 -0.006 0.000 1.003 8 G CA 0.144 45.253 45.100 0.016 0.000 0.622 8 G HN 1.626 nan 8.290 nan 0.000 0.507 9 G N 0.034 108.839 108.800 0.009 0.000 2.664 9 G HA2 0.695 4.655 3.960 -0.000 0.000 0.242 9 G HA3 0.695 4.655 3.960 -0.000 0.000 0.242 9 G C 0.657 175.572 174.900 0.026 0.000 1.225 9 G CA 1.238 46.346 45.100 0.014 0.000 0.849 9 G HN 1.823 nan 8.290 nan 0.000 0.581 10 G N -1.904 106.917 108.800 0.036 0.000 2.351 10 G HA2 0.392 4.352 3.960 -0.000 0.000 0.279 10 G HA3 0.392 4.352 3.960 -0.000 0.000 0.279 10 G C -1.390 173.549 174.900 0.066 0.000 1.297 10 G CA -0.200 44.929 45.100 0.049 0.000 0.886 10 G HN 1.116 nan 8.290 nan 0.000 0.493 11 V N 1.081 121.045 119.914 0.084 0.000 2.432 11 V HA 0.555 4.675 4.120 -0.000 0.000 0.271 11 V C 0.592 176.733 176.094 0.079 0.000 1.046 11 V CA -0.187 62.184 62.300 0.119 0.000 0.945 11 V CB 0.497 32.441 31.823 0.202 0.000 0.992 11 V HN 1.275 nan 8.190 nan 0.000 0.471 12 V N 2.507 122.453 119.914 0.055 0.000 2.823 12 V HA 0.595 4.714 4.120 -0.000 0.000 0.312 12 V C -0.473 175.621 176.094 -0.000 0.000 1.072 12 V CA -1.000 61.310 62.300 0.017 0.000 0.937 12 V CB 1.807 33.625 31.823 -0.008 0.000 1.013 12 V HN 0.772 nan 8.190 nan 0.000 0.430 13 Q N 3.405 123.194 119.800 -0.019 0.000 2.288 13 Q HA 0.393 4.733 4.340 -0.000 0.000 0.254 13 Q C -2.400 173.575 176.000 -0.041 0.000 0.932 13 Q CA -1.674 54.106 55.803 -0.039 0.000 0.902 13 Q CB 1.662 30.374 28.738 -0.043 0.000 1.203 13 Q HN 0.605 nan 8.270 nan 0.000 0.415 14 P HA -0.047 nan 4.420 nan 0.000 0.269 14 P C 0.487 177.762 177.300 -0.042 0.000 1.209 14 P CA 0.610 63.684 63.100 -0.043 0.000 0.776 14 P CB 0.568 32.242 31.700 -0.044 0.000 0.876 15 G N 0.860 109.635 108.800 -0.042 0.000 2.176 15 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.253 15 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.253 15 G C 0.491 175.363 174.900 -0.047 0.000 0.979 15 G CA -0.032 45.043 45.100 -0.043 0.000 0.641 15 G HN 0.921 nan 8.290 nan 0.000 0.530 16 G N -0.470 108.301 108.800 -0.048 0.000 2.502 16 G HA2 0.622 4.582 3.960 -0.000 0.000 0.305 16 G HA3 0.622 4.582 3.960 -0.000 0.000 0.305 16 G C 0.018 174.880 174.900 -0.064 0.000 1.190 16 G CA 0.553 45.622 45.100 -0.051 0.000 0.933 16 G HN 0.710 nan 8.290 nan 0.000 0.503 17 S N -1.152 114.508 115.700 -0.067 0.000 2.617 17 S HA 0.653 5.123 4.470 -0.000 0.000 0.283 17 S C -0.791 173.756 174.600 -0.089 0.000 1.189 17 S CA -0.332 57.818 58.200 -0.083 0.000 1.036 17 S CB 1.476 64.627 63.200 -0.080 0.000 1.014 17 S HN 0.610 nan 8.310 nan 0.000 0.522 18 L N 2.374 123.528 121.223 -0.116 0.000 2.526 18 L HA 0.556 4.896 4.340 -0.000 0.000 0.263 18 L C -0.981 175.795 176.870 -0.157 0.000 0.943 18 L CA -0.368 54.395 54.840 -0.127 0.000 0.859 18 L CB 1.774 43.747 42.059 -0.143 0.000 1.313 18 L HN 0.684 nan 8.230 nan 0.000 0.406 19 R N 5.054 125.480 120.500 -0.123 0.000 2.343 19 R HA 0.754 5.093 4.340 -0.000 0.000 0.320 19 R C -1.630 174.620 176.300 -0.084 0.000 0.956 19 R CA -0.541 55.495 56.100 -0.108 0.000 0.836 19 R CB 0.934 31.189 30.300 -0.074 0.000 1.151 19 R HN 0.762 nan 8.270 nan 0.000 0.450 20 L N 2.800 123.936 121.223 -0.146 0.000 2.343 20 L HA 0.519 4.859 4.340 -0.000 0.000 0.275 20 L C -0.202 176.753 176.870 0.141 0.000 1.056 20 L CA -0.731 54.038 54.840 -0.118 0.000 0.804 20 L CB 2.027 43.811 42.059 -0.458 0.000 1.203 20 L HN 0.701 nan 8.230 nan 0.000 0.440 21 S N 0.357 116.195 115.700 0.231 0.000 2.599 21 S HA 0.586 5.056 4.470 -0.000 0.000 0.294 21 S C -1.219 173.528 174.600 0.246 0.000 1.094 21 S CA -0.624 57.712 58.200 0.228 0.000 0.931 21 S CB 2.248 65.540 63.200 0.153 0.000 1.093 21 S HN 0.716 nan 8.310 nan 0.000 0.488 22 c N 2.971 121.606 118.600 0.059 0.000 2.620 22 c HA 0.635 5.205 4.570 -0.000 0.000 0.356 22 c C -1.305 172.684 174.090 -0.169 0.000 1.082 22 c CA -0.603 55.716 56.329 -0.016 0.000 1.293 22 c CB -0.541 41.893 42.510 -0.126 0.000 1.836 22 c HN 0.865 nan 8.230 nan 0.000 0.453 23 L N 6.206 127.343 121.223 -0.144 0.000 2.265 23 L HA 0.779 5.119 4.340 -0.000 0.000 0.288 23 L C 0.426 177.176 176.870 -0.199 0.000 1.058 23 L CA 0.398 55.105 54.840 -0.222 0.000 0.809 23 L CB 1.220 43.192 42.059 -0.145 0.000 1.179 23 L HN 0.889 nan 8.230 nan 0.000 0.429 24 A N 3.858 126.470 122.820 -0.347 0.000 2.306 24 A HA 0.802 5.122 4.320 -0.000 0.000 0.314 24 A C -0.373 177.030 177.584 -0.301 0.000 1.164 24 A CA 0.049 51.931 52.037 -0.258 0.000 0.822 24 A CB 0.829 19.611 19.000 -0.364 0.000 1.130 24 A HN 0.883 nan 8.150 nan 0.000 0.496 25 S N 0.651 116.261 115.700 -0.150 0.000 2.541 25 S HA 0.643 5.113 4.470 -0.000 0.000 0.271 25 S C 0.287 174.905 174.600 0.030 0.000 1.133 25 S CA 0.431 58.568 58.200 -0.105 0.000 0.876 25 S CB 1.184 64.355 63.200 -0.048 0.000 1.105 25 S HN 2.677 nan 8.310 nan 0.000 0.470 26 G N 1.192 110.005 108.800 0.021 0.000 2.132 26 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.234 26 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.234 26 G C -0.243 174.802 174.900 0.241 0.000 0.989 26 G CA 0.540 45.711 45.100 0.119 0.000 0.676 26 G HN 2.096 nan 8.290 nan 0.000 0.522 27 F N -2.381 117.581 119.950 0.020 0.000 2.741 27 F HA 0.702 5.229 4.527 -0.000 0.000 0.311 27 F C -0.160 175.706 175.800 0.109 0.000 1.149 27 F CA -0.856 57.166 58.000 0.037 0.000 0.930 27 F CB 0.834 39.788 39.000 -0.077 0.000 1.312 27 F HN 0.499 nan 8.300 nan 0.000 0.450 28 T N 1.681 116.390 114.554 0.257 0.000 3.185 28 T HA 0.148 4.498 4.350 -0.000 0.000 0.287 28 T C 0.811 175.599 174.700 0.146 0.000 1.051 28 T CA -0.213 61.950 62.100 0.105 0.000 1.051 28 T CB -0.824 68.065 68.868 0.035 0.000 1.034 28 T HN 0.662 nan 8.240 nan 0.000 0.685 29 F N 4.666 124.497 119.950 -0.198 0.000 2.085 29 F HA -0.278 4.249 4.527 0.000 0.000 0.299 29 F C 2.071 177.948 175.800 0.128 0.000 1.096 29 F CA 2.612 60.549 58.000 -0.105 0.000 1.227 29 F CB -0.635 38.218 39.000 -0.244 0.000 0.983 29 F HN 0.950 nan 8.300 nan 0.000 0.482 30 H N -1.650 117.462 119.070 0.069 0.000 2.560 30 H HA 0.065 4.621 4.556 -0.000 0.000 0.283 30 H C 1.243 176.531 175.328 -0.066 0.000 1.028 30 H CA 1.198 57.222 56.048 -0.041 0.000 1.221 30 H CB -0.409 29.379 29.762 0.042 0.000 1.363 30 H HN 0.115 nan 8.280 nan 0.000 0.594 31 K N 0.273 120.463 120.400 -0.350 0.000 2.373 31 K HA 0.133 4.453 4.320 -0.000 0.000 0.202 31 K C -0.991 175.312 176.600 -0.495 0.000 1.025 31 K CA -0.120 55.933 56.287 -0.389 0.000 1.115 31 K CB 0.522 32.731 32.500 -0.484 0.000 0.858 31 K HN 0.355 nan 8.250 nan 0.000 0.525 32 Y N -0.244 119.975 120.300 -0.135 0.000 2.446 32 Y HA 0.456 5.005 4.550 -0.000 0.000 0.345 32 Y C 0.991 176.781 175.900 -0.183 0.000 0.984 32 Y CA -1.197 56.831 58.100 -0.119 0.000 1.058 32 Y CB 1.536 39.965 38.460 -0.052 0.000 1.220 32 Y HN -0.050 nan 8.280 nan 0.000 0.455 33 G N 3.042 111.846 108.800 0.008 0.000 2.527 33 G HA2 0.484 4.444 3.960 -0.000 0.000 0.248 33 G HA3 0.484 4.444 3.960 -0.000 0.000 0.248 33 G C -0.638 174.184 174.900 -0.129 0.000 1.231 33 G CA -0.524 44.525 45.100 -0.085 0.000 0.838 33 G HN 0.355 nan 8.290 nan 0.000 0.570 34 M N 1.258 120.737 119.600 -0.202 0.000 2.457 34 M HA 0.387 4.867 4.480 -0.000 0.000 0.300 34 M C -0.692 175.450 176.300 -0.263 0.000 1.141 34 M CA -0.646 54.536 55.300 -0.198 0.000 0.901 34 M CB 2.195 34.711 32.600 -0.140 0.000 1.687 34 M HN 0.577 nan 8.290 nan 0.000 0.449 35 H N -0.217 118.763 119.070 -0.150 0.000 2.710 35 H HA 0.486 5.042 4.556 -0.000 0.000 0.361 35 H C -1.437 173.744 175.328 -0.246 0.000 1.175 35 H CA -0.345 55.664 56.048 -0.065 0.000 1.206 35 H CB 2.000 31.801 29.762 0.064 0.000 1.750 35 H HN 0.676 nan 8.280 nan 0.000 0.553 36 W N 0.883 122.264 121.300 0.136 0.000 2.600 36 W HA 0.456 5.116 4.660 -0.000 0.000 0.325 36 W C -1.022 175.561 176.519 0.106 0.000 1.034 36 W CA -0.591 56.833 57.345 0.132 0.000 1.226 36 W CB 1.766 31.296 29.460 0.117 0.000 1.379 36 W HN 0.134 nan 8.180 nan 0.000 0.466 37 V N 4.772 124.974 119.914 0.481 0.000 2.483 37 V HA 0.487 4.607 4.120 -0.000 0.000 0.297 37 V C -0.016 176.309 176.094 0.385 0.000 1.027 37 V CA -1.186 61.353 62.300 0.398 0.000 0.855 37 V CB 1.230 33.304 31.823 0.418 0.000 0.995 37 V HN 0.594 nan 8.190 nan 0.000 0.424 38 R N 3.543 124.113 120.500 0.117 0.000 2.573 38 R HA 0.776 5.116 4.340 -0.000 0.000 0.272 38 R C -0.646 175.651 176.300 -0.005 0.000 1.009 38 R CA -0.804 55.149 56.100 -0.246 0.000 1.059 38 R CB 1.794 31.631 30.300 -0.771 0.000 1.112 38 R HN 0.661 nan 8.270 nan 0.000 0.517 39 Q N 1.744 121.517 119.800 -0.046 0.000 2.414 39 Q HA 0.394 4.734 4.340 -0.000 0.000 0.256 39 Q C -1.435 174.563 176.000 -0.005 0.000 0.974 39 Q CA -0.495 55.349 55.803 0.069 0.000 0.723 39 Q CB 1.952 30.847 28.738 0.262 0.000 1.281 39 Q HN 0.856 nan 8.270 nan 0.000 0.470 40 A N 4.669 127.485 122.820 -0.007 0.000 2.445 40 A HA 0.469 4.789 4.320 -0.000 0.000 0.242 40 A C -2.288 175.319 177.584 0.039 0.000 1.075 40 A CA -1.024 51.019 52.037 0.009 0.000 0.777 40 A CB -0.161 18.850 19.000 0.019 0.000 1.013 40 A HN 0.588 nan 8.150 nan 0.000 0.493 41 P HA 0.209 nan 4.420 nan 0.000 0.261 41 P C 0.980 178.318 177.300 0.063 0.000 1.183 41 P CA 1.845 64.984 63.100 0.065 0.000 0.761 41 P CB 0.448 32.196 31.700 0.080 0.000 0.785 42 G N 1.514 110.352 108.800 0.064 0.000 2.166 42 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.260 42 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.260 42 G C 0.279 175.208 174.900 0.049 0.000 0.986 42 G CA 0.172 45.306 45.100 0.058 0.000 0.683 42 G HN 0.482 nan 8.290 nan 0.000 0.527 43 K N 0.015 120.444 120.400 0.049 0.000 2.288 43 K HA 0.697 5.017 4.320 -0.000 0.000 0.234 43 K C 1.015 177.641 176.600 0.044 0.000 1.037 43 K CA -0.056 56.257 56.287 0.043 0.000 0.914 43 K CB 0.735 33.261 32.500 0.042 0.000 1.197 43 K HN 0.289 nan 8.250 nan 0.000 0.471 44 G N 0.100 108.924 108.800 0.040 0.000 2.588 44 G HA2 0.394 4.354 3.960 -0.000 0.000 0.281 44 G HA3 0.394 4.354 3.960 -0.000 0.000 0.281 44 G C -0.252 174.681 174.900 0.055 0.000 1.236 44 G CA -0.732 44.390 45.100 0.036 0.000 0.969 44 G HN 0.320 nan 8.290 nan 0.000 0.504 45 L N 0.055 121.308 121.223 0.050 0.000 2.416 45 L HA 0.314 4.654 4.340 -0.000 0.000 0.272 45 L C 0.486 177.434 176.870 0.131 0.000 1.161 45 L CA 0.161 55.058 54.840 0.095 0.000 0.845 45 L CB 0.889 42.989 42.059 0.068 0.000 1.119 45 L HN 0.544 nan 8.230 nan 0.000 0.464 46 E N 2.953 123.253 120.200 0.166 0.000 2.244 46 E HA 0.108 4.458 4.350 -0.000 0.000 0.260 46 E C -1.477 175.281 176.600 0.264 0.000 0.884 46 E CA -0.815 55.698 56.400 0.189 0.000 0.777 46 E CB 1.175 30.950 29.700 0.125 0.000 1.197 46 E HN 0.481 nan 8.360 nan 0.000 0.416 47 W N 5.794 127.172 121.300 0.130 0.000 2.251 47 W HA 0.121 4.781 4.660 -0.000 0.000 0.327 47 W C -0.225 176.415 176.519 0.202 0.000 1.361 47 W CA 0.085 57.524 57.345 0.157 0.000 1.234 47 W CB 0.852 30.382 29.460 0.117 0.000 1.212 47 W HN 0.396 nan 8.180 nan 0.000 0.557 48 V N 4.893 124.564 119.914 -0.405 0.000 2.602 48 V HA 0.481 4.601 4.120 -0.000 0.000 0.235 48 V C 0.767 176.328 176.094 -0.889 0.000 1.087 48 V CA 1.001 63.083 62.300 -0.364 0.000 1.117 48 V CB -0.675 31.175 31.823 0.044 0.000 0.820 48 V HN 0.705 nan 8.190 nan 0.000 0.490 49 A N -0.204 122.048 122.820 -0.945 0.000 2.608 49 A HA 0.755 5.075 4.320 -0.000 0.000 0.292 49 A C -2.144 175.359 177.584 -0.135 0.000 1.066 49 A CA -0.332 51.285 52.037 -0.700 0.000 0.676 49 A CB 1.826 20.587 19.000 -0.399 0.000 1.277 49 A HN 0.264 nan 8.150 nan 0.000 0.413 50 L N 1.513 122.824 121.223 0.146 0.000 2.386 50 L HA 0.897 5.237 4.340 -0.000 0.000 0.271 50 L C -0.824 176.113 176.870 0.111 0.000 0.993 50 L CA -0.359 54.591 54.840 0.185 0.000 0.819 50 L CB 1.470 43.755 42.059 0.377 0.000 1.294 50 L HN 0.916 nan 8.230 nan 0.000 0.414 51 I N 1.568 122.144 120.570 0.010 0.000 3.869 51 I HA 0.430 4.600 4.170 -0.000 0.000 0.260 51 I C 0.269 176.382 176.117 -0.007 0.000 1.160 51 I CA -0.404 60.904 61.300 0.014 0.000 1.248 51 I CB 1.638 39.655 38.000 0.028 0.000 1.393 51 I HN 0.855 nan 8.210 nan 0.000 0.473 52 D N -0.115 120.250 120.400 -0.057 0.000 2.162 52 D HA -0.146 4.494 4.640 -0.000 0.000 0.205 52 D C 1.101 177.370 176.300 -0.052 0.000 0.964 52 D CA 1.289 55.236 54.000 -0.090 0.000 0.847 52 D CB -0.684 40.062 40.800 -0.090 0.000 0.988 52 D HN 0.613 nan 8.370 nan 0.000 0.480 53 D N -0.652 119.740 120.400 -0.013 0.000 2.347 53 D HA 0.162 4.802 4.640 -0.000 0.000 0.213 53 D C 1.770 178.082 176.300 0.020 0.000 0.985 53 D CA 0.831 54.839 54.000 0.013 0.000 0.879 53 D CB -0.386 40.424 40.800 0.016 0.000 0.919 53 D HN 0.410 nan 8.370 nan 0.000 0.526 54 G N 0.126 108.933 108.800 0.012 0.000 2.159 54 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.256 54 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.256 54 G C 0.985 175.900 174.900 0.024 0.000 0.977 54 G CA 0.777 45.895 45.100 0.029 0.000 0.652 54 G HN 0.185 nan 8.290 nan 0.000 0.531 55 M N -0.462 119.145 119.600 0.011 0.000 2.171 55 M HA 0.226 4.706 4.480 -0.000 0.000 0.260 55 M C 1.475 177.759 176.300 -0.026 0.000 1.087 55 M CA 1.095 56.397 55.300 0.003 0.000 1.154 55 M CB -0.853 31.751 32.600 0.006 0.000 1.331 55 M HN 0.217 nan 8.290 nan 0.000 0.431 56 R N 1.748 122.220 120.500 -0.047 0.000 2.267 56 R HA 0.307 4.647 4.340 -0.000 0.000 0.319 56 R C -0.570 175.587 176.300 -0.238 0.000 1.067 56 R CA 0.149 56.154 56.100 -0.158 0.000 0.936 56 R CB 0.627 30.876 30.300 -0.086 0.000 1.006 56 R HN 0.216 nan 8.270 nan 0.000 0.452 57 K N 2.956 123.139 120.400 -0.361 0.000 2.324 57 K HA 0.367 4.687 4.320 -0.000 0.000 0.253 57 K C -1.348 174.989 176.600 -0.439 0.000 0.932 57 K CA -0.716 55.411 56.287 -0.267 0.000 0.799 57 K CB 1.980 34.472 32.500 -0.013 0.000 1.154 57 K HN 0.367 nan 8.250 nan 0.000 0.425 58 Y N 0.681 120.999 120.300 0.030 0.000 2.425 58 Y HA 0.373 4.923 4.550 -0.000 0.000 0.344 58 Y C -0.383 175.524 175.900 0.010 0.000 0.969 58 Y CA -0.931 57.294 58.100 0.208 0.000 1.052 58 Y CB 1.724 40.404 38.460 0.367 0.000 1.215 58 Y HN 0.568 nan 8.280 nan 0.000 0.451 59 H N -0.779 118.534 119.070 0.405 0.000 2.690 59 H HA 0.504 5.060 4.556 -0.000 0.000 0.368 59 H C -0.395 175.102 175.328 0.281 0.000 1.150 59 H CA -1.176 54.977 56.048 0.174 0.000 1.174 59 H CB 1.741 31.638 29.762 0.224 0.000 1.684 59 H HN 0.643 nan 8.280 nan 0.000 0.538 60 S N 0.737 116.564 115.700 0.212 0.000 2.589 60 S HA -0.022 4.448 4.470 -0.000 0.000 0.265 60 S C 0.571 175.377 174.600 0.344 0.000 1.342 60 S CA -0.362 58.070 58.200 0.387 0.000 1.005 60 S CB 0.675 64.053 63.200 0.296 0.000 0.909 60 S HN 0.644 nan 8.310 nan 0.000 0.555 61 D N 1.313 121.885 120.400 0.288 0.000 2.178 61 D HA -0.058 4.582 4.640 -0.000 0.000 0.202 61 D C 2.129 178.562 176.300 0.222 0.000 0.974 61 D CA 1.635 55.772 54.000 0.228 0.000 0.841 61 D CB -0.595 40.295 40.800 0.150 0.000 0.953 61 D HN 0.696 nan 8.370 nan 0.000 0.478 62 S N 0.021 115.838 115.700 0.194 0.000 2.453 62 S HA -0.024 4.446 4.470 -0.000 0.000 0.231 62 S C 1.834 176.524 174.600 0.149 0.000 1.005 62 S CA 0.678 58.970 58.200 0.155 0.000 0.949 62 S CB 0.090 63.371 63.200 0.136 0.000 0.774 62 S HN 0.186 nan 8.310 nan 0.000 0.510 63 M N -0.903 118.800 119.600 0.172 0.000 2.491 63 M HA 0.274 4.754 4.480 -0.000 0.000 0.259 63 M C 0.165 176.524 176.300 0.099 0.000 1.163 63 M CA -0.207 55.167 55.300 0.124 0.000 1.109 63 M CB -0.647 32.021 32.600 0.114 0.000 1.353 63 M HN 0.393 nan 8.290 nan 0.000 0.500 64 W N 2.403 123.719 121.300 0.028 0.000 2.385 64 W HA 0.241 4.902 4.660 0.001 0.000 0.336 64 W C 1.224 177.701 176.519 -0.070 0.000 1.351 64 W CA 2.536 59.856 57.345 -0.041 0.000 1.295 64 W CB 0.249 29.724 29.460 0.023 0.000 1.239 64 W HN 0.671 nan 8.180 nan 0.000 0.565 65 G N 3.733 111.893 108.800 -1.066 0.000 2.225 65 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.254 65 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.254 65 G C 1.226 175.854 174.900 -0.453 0.000 0.988 65 G CA 0.636 45.177 45.100 -0.932 0.000 0.625 65 G HN 0.587 nan 8.290 nan 0.000 0.527 66 R N -0.989 119.332 120.500 -0.299 0.000 2.142 66 R HA 0.565 4.905 4.340 -0.000 0.000 0.204 66 R C 0.844 177.032 176.300 -0.186 0.000 1.059 66 R CA 0.817 56.809 56.100 -0.181 0.000 1.055 66 R CB 0.592 30.840 30.300 -0.086 0.000 0.976 66 R HN 0.320 nan 8.270 nan 0.000 0.483 67 V N 0.750 120.546 119.914 -0.196 0.000 2.815 67 V HA 0.429 4.549 4.120 -0.000 0.000 0.314 67 V C -0.992 174.999 176.094 -0.173 0.000 1.064 67 V CA -0.463 61.741 62.300 -0.160 0.000 0.952 67 V CB 2.302 34.064 31.823 -0.102 0.000 1.020 67 V HN 0.185 nan 8.190 nan 0.000 0.439 68 T N 5.505 120.003 114.554 -0.092 0.000 2.879 68 T HA 0.521 4.871 4.350 -0.000 0.000 0.290 68 T C -0.570 174.201 174.700 0.119 0.000 0.993 68 T CA -0.154 61.956 62.100 0.016 0.000 0.975 68 T CB 1.506 70.334 68.868 -0.065 0.000 0.981 68 T HN 0.569 nan 8.240 nan 0.000 0.439 69 I N 3.296 124.034 120.570 0.281 0.000 2.385 69 I HA 0.642 4.812 4.170 -0.000 0.000 0.294 69 I C -0.206 176.044 176.117 0.222 0.000 0.988 69 I CA 0.074 61.520 61.300 0.242 0.000 1.265 69 I CB 0.767 38.881 38.000 0.191 0.000 1.388 69 I HN 0.884 nan 8.210 nan 0.000 0.480 70 S N 6.757 122.629 115.700 0.286 0.000 2.625 70 S HA 0.741 5.211 4.470 -0.000 0.000 0.271 70 S C -1.043 173.780 174.600 0.373 0.000 1.161 70 S CA -1.110 57.256 58.200 0.276 0.000 0.820 70 S CB 2.050 65.389 63.200 0.231 0.000 1.137 70 S HN 0.855 nan 8.310 nan 0.000 0.470 71 R N -0.345 120.355 120.500 0.335 0.000 2.707 71 R HA 0.702 5.041 4.340 -0.000 0.000 0.272 71 R C -2.367 174.142 176.300 0.348 0.000 1.011 71 R CA -0.673 55.636 56.100 0.348 0.000 0.893 71 R CB 1.421 31.887 30.300 0.277 0.000 1.233 71 R HN 0.536 nan 8.270 nan 0.000 0.464 72 D N 0.875 121.487 120.400 0.352 0.000 2.462 72 D HA 0.274 4.914 4.640 -0.000 0.000 0.249 72 D C -0.072 176.392 176.300 0.273 0.000 1.117 72 D CA -0.468 53.698 54.000 0.276 0.000 0.900 72 D CB 1.040 42.005 40.800 0.275 0.000 1.039 72 D HN 0.468 nan 8.370 nan 0.000 0.516 73 N N 0.493 119.364 118.700 0.286 0.000 2.520 73 N HA -0.129 4.611 4.740 -0.000 0.000 0.185 73 N C 1.610 177.229 175.510 0.181 0.000 1.068 73 N CA 0.512 53.758 53.050 0.326 0.000 0.911 73 N CB 0.191 38.816 38.487 0.229 0.000 0.961 73 N HN 0.413 nan 8.380 nan 0.000 0.446 74 S N -0.399 115.361 115.700 0.100 0.000 2.458 74 S HA 0.134 4.604 4.470 -0.000 0.000 0.223 74 S C 1.367 175.976 174.600 0.015 0.000 1.019 74 S CA 0.363 58.588 58.200 0.041 0.000 0.937 74 S CB 0.211 63.430 63.200 0.032 0.000 0.788 74 S HN 0.102 nan 8.310 nan 0.000 0.511 75 K N 0.605 121.008 120.400 0.005 0.000 2.387 75 K HA 0.270 4.590 4.320 -0.000 0.000 0.203 75 K C -0.440 176.039 176.600 -0.201 0.000 1.030 75 K CA -0.125 56.128 56.287 -0.056 0.000 1.099 75 K CB 0.138 32.637 32.500 -0.002 0.000 0.863 75 K HN 0.180 nan 8.250 nan 0.000 0.529 76 N N 1.641 120.159 118.700 -0.304 0.000 2.721 76 N HA -0.126 4.614 4.740 -0.000 0.000 0.249 76 N C -1.292 173.461 175.510 -1.262 0.000 1.072 76 N CA 1.246 53.785 53.050 -0.851 0.000 0.710 76 N CB -1.286 36.870 38.487 -0.551 0.000 0.993 76 N HN 0.139 nan 8.380 nan 0.000 0.547 77 T N 0.066 114.099 114.554 -0.867 0.000 2.863 77 T HA 0.621 4.971 4.350 -0.000 0.000 0.285 77 T C -0.132 174.317 174.700 -0.418 0.000 1.009 77 T CA -0.666 61.039 62.100 -0.659 0.000 0.989 77 T CB 2.406 70.952 68.868 -0.536 0.000 1.004 77 T HN 0.166 nan 8.240 nan 0.000 0.455 78 L N 3.308 124.349 121.223 -0.303 0.000 2.329 78 L HA 0.695 5.035 4.340 -0.000 0.000 0.279 78 L C -1.733 175.109 176.870 -0.046 0.000 1.014 78 L CA -0.513 54.321 54.840 -0.010 0.000 0.814 78 L CB 0.703 42.783 42.059 0.034 0.000 1.257 78 L HN 0.618 nan 8.230 nan 0.000 0.424 79 Y N 4.468 125.026 120.300 0.430 0.000 2.562 79 Y HA 0.743 5.293 4.550 -0.000 0.000 0.343 79 Y C -0.878 175.231 175.900 0.348 0.000 1.025 79 Y CA -0.933 57.387 58.100 0.368 0.000 1.082 79 Y CB 1.905 40.459 38.460 0.158 0.000 1.264 79 Y HN 0.498 nan 8.280 nan 0.000 0.478 80 L N 2.284 123.550 121.223 0.073 0.000 2.482 80 L HA 0.485 4.825 4.340 -0.000 0.000 0.269 80 L C -1.257 175.442 176.870 -0.285 0.000 0.967 80 L CA -0.489 54.120 54.840 -0.385 0.000 0.851 80 L CB 1.745 43.015 42.059 -1.315 0.000 1.242 80 L HN 0.702 nan 8.230 nan 0.000 0.404 81 Q N 4.074 123.765 119.800 -0.182 0.000 2.282 81 Q HA 0.880 5.220 4.340 -0.000 0.000 0.260 81 Q C -1.917 173.965 176.000 -0.197 0.000 0.964 81 Q CA -0.121 55.580 55.803 -0.170 0.000 0.880 81 Q CB 1.581 30.247 28.738 -0.119 0.000 1.286 81 Q HN 0.719 nan 8.270 nan 0.000 0.445 82 L N 1.802 122.990 121.223 -0.059 0.000 2.582 82 L HA 0.819 5.159 4.340 -0.000 0.000 0.257 82 L C -1.077 175.773 176.870 -0.032 0.000 0.974 82 L CA -0.640 54.171 54.840 -0.048 0.000 0.851 82 L CB 2.155 44.185 42.059 -0.049 0.000 1.424 82 L HN 0.600 nan 8.230 nan 0.000 0.412 83 K N 0.453 120.843 120.400 -0.017 0.000 2.318 83 K HA 0.816 5.136 4.320 -0.000 0.000 0.249 83 K C 0.636 177.235 176.600 -0.003 0.000 0.942 83 K CA 0.022 56.303 56.287 -0.011 0.000 0.808 83 K CB 1.204 33.702 32.500 -0.002 0.000 1.189 83 K HN 0.672 nan 8.250 nan 0.000 0.428 84 V N 0.784 120.691 119.914 -0.012 0.000 2.546 84 V HA -0.228 3.892 4.120 -0.000 0.000 0.254 84 V C 1.726 177.822 176.094 0.003 0.000 1.076 84 V CA 2.937 65.228 62.300 -0.015 0.000 1.087 84 V CB -0.684 31.118 31.823 -0.035 0.000 0.674 84 V HN 0.908 nan 8.190 nan 0.000 0.470 85 E N 0.442 120.650 120.200 0.013 0.000 2.482 85 E HA -0.048 4.302 4.350 -0.000 0.000 0.196 85 E C 1.536 178.167 176.600 0.050 0.000 1.047 85 E CA 0.731 57.147 56.400 0.026 0.000 0.869 85 E CB -0.095 29.621 29.700 0.025 0.000 0.836 85 E HN 0.759 nan 8.360 nan 0.000 0.520 86 D N 0.409 120.846 120.400 0.063 0.000 2.363 86 D HA -0.030 4.610 4.640 -0.000 0.000 0.220 86 D C -0.090 176.308 176.300 0.163 0.000 0.994 86 D CA 0.478 54.548 54.000 0.117 0.000 0.890 86 D CB -0.150 40.708 40.800 0.095 0.000 0.906 86 D HN 0.038 nan 8.370 nan 0.000 0.530 87 T N 1.511 116.128 114.554 0.105 0.000 2.792 87 T HA 0.376 4.726 4.350 -0.000 0.000 0.286 87 T C 0.271 175.025 174.700 0.090 0.000 0.970 87 T CA 0.148 62.311 62.100 0.105 0.000 1.187 87 T CB 0.548 69.456 68.868 0.067 0.000 0.915 87 T HN 0.156 nan 8.240 nan 0.000 0.529 88 A N 4.183 127.066 122.820 0.105 0.000 2.515 88 A HA 0.627 4.947 4.320 -0.000 0.000 0.292 88 A C -1.072 176.500 177.584 -0.021 0.000 1.065 88 A CA -0.893 51.127 52.037 -0.029 0.000 0.641 88 A CB 1.063 19.907 19.000 -0.261 0.000 1.306 88 A HN 0.601 nan 8.150 nan 0.000 0.441 89 M N 1.040 120.564 119.600 -0.126 0.000 2.188 89 M HA 0.434 4.914 4.480 -0.000 0.000 0.357 89 M C -1.644 174.447 176.300 -0.347 0.000 1.204 89 M CA 0.173 55.370 55.300 -0.173 0.000 1.095 89 M CB 0.086 32.552 32.600 -0.223 0.000 1.604 89 M HN 0.569 nan 8.290 nan 0.000 0.464 90 F N 3.832 123.706 119.950 -0.126 0.000 2.388 90 F HA 0.420 4.947 4.527 -0.000 0.000 0.358 90 F C -0.534 175.326 175.800 0.100 0.000 1.122 90 F CA -0.244 57.797 58.000 0.068 0.000 1.056 90 F CB 0.734 39.764 39.000 0.050 0.000 1.155 90 F HN 0.353 nan 8.300 nan 0.000 0.461 91 F N 2.418 122.665 119.950 0.495 0.000 2.422 91 F HA 0.438 4.964 4.527 -0.000 0.000 0.333 91 F C 0.200 176.177 175.800 0.296 0.000 1.095 91 F CA -0.952 57.303 58.000 0.424 0.000 1.038 91 F CB 1.182 40.477 39.000 0.491 0.000 1.156 91 F HN 0.326 nan 8.300 nan 0.000 0.483 92 c N 3.651 122.369 118.600 0.196 0.000 2.295 92 c HA 0.904 5.474 4.570 -0.000 0.000 0.331 92 c C -0.272 173.679 174.090 -0.232 0.000 1.280 92 c CA -0.286 55.839 56.329 -0.340 0.000 1.746 92 c CB -1.183 41.069 42.510 -0.429 0.000 2.328 92 c HN 0.881 nan 8.230 nan 0.000 0.521 93 A N 6.363 128.942 122.820 -0.401 0.000 2.398 93 A HA 0.740 5.060 4.320 -0.000 0.000 0.301 93 A C -0.598 176.781 177.584 -0.342 0.000 1.041 93 A CA -0.628 51.040 52.037 -0.615 0.000 0.711 93 A CB 0.859 19.089 19.000 -1.284 0.000 1.240 93 A HN 0.961 nan 8.150 nan 0.000 0.420 94 R N 1.230 121.523 120.500 -0.345 0.000 2.390 94 R HA 0.329 4.669 4.340 -0.000 0.000 0.291 94 R C -0.414 175.808 176.300 -0.131 0.000 1.070 94 R CA -0.250 55.706 56.100 -0.240 0.000 1.014 94 R CB 0.656 30.684 30.300 -0.453 0.000 1.007 94 R HN 0.745 nan 8.270 nan 0.000 0.466 95 E N 3.139 123.343 120.200 0.007 0.000 2.223 95 E HA 0.212 4.562 4.350 -0.000 0.000 0.282 95 E C -0.989 175.648 176.600 0.061 0.000 1.046 95 E CA -0.220 56.239 56.400 0.098 0.000 0.857 95 E CB 1.204 30.949 29.700 0.075 0.000 1.055 95 E HN 0.629 nan 8.360 nan 0.000 0.409 96 A N 3.785 126.624 122.820 0.032 0.000 2.520 96 A HA 0.517 4.837 4.320 -0.000 0.000 0.245 96 A C 0.547 178.194 177.584 0.106 0.000 1.072 96 A CA 0.595 52.664 52.037 0.053 0.000 0.761 96 A CB 0.136 19.144 19.000 0.013 0.000 1.004 96 A HN 0.675 nan 8.150 nan 0.000 0.499 97 G N -0.197 108.713 108.800 0.184 0.000 2.680 97 G HA2 0.869 4.829 3.960 -0.000 0.000 0.290 97 G HA3 0.869 4.829 3.960 -0.000 0.000 0.290 97 G C -0.176 174.727 174.900 0.005 0.000 1.355 97 G CA -0.079 45.049 45.100 0.047 0.000 0.903 97 G HN 2.028 nan 8.290 nan 0.000 0.474 98 G N -0.818 107.944 108.800 -0.062 0.000 2.352 98 G HA2 0.429 4.389 3.960 -0.000 0.000 0.283 98 G HA3 0.429 4.389 3.960 -0.000 0.000 0.283 98 G C -2.937 171.936 174.900 -0.046 0.000 1.308 98 G CA 0.023 45.091 45.100 -0.053 0.000 0.892 98 G HN 0.589 nan 8.290 nan 0.000 0.504 99 P HA 0.279 nan 4.420 nan 0.000 0.243 99 P C 0.111 177.400 177.300 -0.018 0.000 1.672 99 P CA -0.132 62.952 63.100 -0.026 0.000 1.000 99 P CB -0.225 31.462 31.700 -0.022 0.000 1.562 100 M N 1.202 120.782 119.600 -0.033 0.000 2.201 100 M HA 0.087 4.567 4.480 -0.000 0.000 0.345 100 M C 0.938 177.229 176.300 -0.016 0.000 1.352 100 M CA -0.115 55.098 55.300 -0.145 0.000 1.218 100 M CB 0.632 32.964 32.600 -0.446 0.000 1.512 100 M HN -0.144 nan 8.290 nan 0.000 0.447 101 D N 1.538 121.892 120.400 -0.077 0.000 2.162 101 D HA -0.010 4.630 4.640 -0.000 0.000 0.203 101 D C 0.326 176.627 176.300 0.001 0.000 0.967 101 D CA 0.757 54.741 54.000 -0.025 0.000 0.840 101 D CB 0.039 40.791 40.800 -0.080 0.000 0.972 101 D HN 0.320 nan 8.370 nan 0.000 0.482 102 V N 0.123 119.949 119.914 -0.145 0.000 2.495 102 V HA 0.440 4.560 4.120 -0.000 0.000 0.298 102 V C -1.175 174.852 176.094 -0.113 0.000 1.031 102 V CA -0.937 61.304 62.300 -0.098 0.000 0.871 102 V CB 1.624 33.282 31.823 -0.275 0.000 0.988 102 V HN 0.082 nan 8.190 nan 0.000 0.432 103 W N 1.700 122.972 121.300 -0.047 0.000 2.844 103 W HA 0.748 5.408 4.660 -0.000 0.000 0.340 103 W C 0.502 177.060 176.519 0.064 0.000 1.093 103 W CA -0.434 56.914 57.345 0.005 0.000 1.212 103 W CB 2.073 31.513 29.460 -0.034 0.000 1.422 103 W HN 0.788 nan 8.180 nan 0.000 0.515 104 G N 0.033 109.065 108.800 0.388 0.000 2.522 104 G HA2 0.470 4.430 3.960 -0.000 0.000 0.304 104 G HA3 0.470 4.430 3.960 -0.000 0.000 0.304 104 G C 0.575 175.737 174.900 0.437 0.000 1.210 104 G CA -0.085 45.204 45.100 0.316 0.000 0.960 104 G HN 0.576 nan 8.290 nan 0.000 0.497 105 K N -0.954 119.623 120.400 0.296 0.000 2.432 105 K HA 0.481 4.801 4.320 -0.000 0.000 0.196 105 K C 1.372 178.090 176.600 0.197 0.000 1.038 105 K CA 1.255 57.707 56.287 0.275 0.000 0.986 105 K CB -0.831 31.764 32.500 0.158 0.000 0.782 105 K HN 2.576 nan 8.250 nan 0.000 0.485 106 G N -1.561 107.284 108.800 0.074 0.000 2.705 106 G HA2 0.020 3.980 3.960 -0.000 0.000 0.686 106 G HA3 0.020 3.980 3.960 -0.000 0.000 0.686 106 G C -0.234 174.616 174.900 -0.084 0.000 1.285 106 G CA -0.103 44.823 45.100 -0.290 0.000 0.800 106 G HN 0.805 nan 8.290 nan 0.000 0.611 107 T N 0.101 114.644 114.554 -0.019 0.000 2.841 107 T HA 0.677 5.027 4.350 -0.000 0.000 0.285 107 T C 0.346 175.088 174.700 0.071 0.000 0.991 107 T CA 0.668 62.801 62.100 0.055 0.000 0.966 107 T CB 1.328 70.260 68.868 0.107 0.000 0.962 107 T HN 1.539 nan 8.240 nan 0.000 0.438 108 T N 3.829 118.416 114.554 0.055 0.000 2.806 108 T HA 0.587 4.937 4.350 -0.000 0.000 0.290 108 T C -0.579 174.187 174.700 0.110 0.000 0.966 108 T CA -0.473 61.676 62.100 0.081 0.000 1.060 108 T CB 0.297 69.195 68.868 0.049 0.000 0.927 108 T HN 0.375 nan 8.240 nan 0.000 0.485 109 V N 6.049 126.063 119.914 0.166 0.000 2.357 109 V HA 0.410 4.530 4.120 -0.000 0.000 0.284 109 V C 0.314 176.484 176.094 0.128 0.000 1.018 109 V CA -0.724 61.657 62.300 0.134 0.000 0.841 109 V CB 1.586 33.495 31.823 0.143 0.000 0.991 109 V HN 1.059 nan 8.190 nan 0.000 0.437 110 T N 4.688 119.306 114.554 0.105 0.000 2.788 110 T HA 0.453 4.803 4.350 -0.000 0.000 0.296 110 T C -0.208 174.547 174.700 0.092 0.000 1.009 110 T CA -0.367 61.803 62.100 0.116 0.000 0.949 110 T CB 1.240 70.201 68.868 0.156 0.000 0.946 110 T HN 0.314 nan 8.240 nan 0.000 0.453 111 V N 3.398 123.350 119.914 0.062 0.000 2.364 111 V HA 0.719 4.839 4.120 -0.000 0.000 0.272 111 V C 0.225 176.317 176.094 -0.004 0.000 1.036 111 V CA -0.406 61.909 62.300 0.025 0.000 0.880 111 V CB 1.027 32.857 31.823 0.011 0.000 0.991 111 V HN 0.910 nan 8.190 nan 0.000 0.460 112 S N 2.707 118.390 115.700 -0.028 0.000 2.543 112 S HA 0.353 4.823 4.470 -0.000 0.000 0.273 112 S C 0.701 175.192 174.600 -0.182 0.000 1.152 112 S CA 0.064 58.191 58.200 -0.122 0.000 0.910 112 S CB 2.092 65.209 63.200 -0.138 0.000 1.105 112 S HN 0.830 nan 8.310 nan 0.000 0.465 113 S N 2.662 118.237 115.700 -0.208 0.000 2.528 113 S HA 0.376 4.846 4.470 -0.000 0.000 0.219 113 S C 1.008 175.444 174.600 -0.273 0.000 0.985 113 S CA 0.247 58.335 58.200 -0.187 0.000 0.914 113 S CB -0.275 62.845 63.200 -0.134 0.000 0.776 113 S HN 1.114 nan 8.310 nan 0.000 0.526 114 A N 2.338 124.870 122.820 -0.479 0.000 2.425 114 A HA 0.594 4.914 4.320 -0.000 0.000 0.242 114 A C 0.676 177.874 177.584 -0.642 0.000 1.077 114 A CA -0.121 51.540 52.037 -0.626 0.000 0.781 114 A CB 0.191 18.639 19.000 -0.921 0.000 1.020 114 A HN 0.606 nan 8.150 nan 0.000 0.494 115 S N -0.152 115.375 115.700 -0.287 0.000 2.751 115 S HA 0.641 5.111 4.470 -0.000 0.000 0.310 115 S C -0.094 174.645 174.600 0.231 0.000 1.128 115 S CA -0.474 57.726 58.200 -0.001 0.000 0.931 115 S CB 0.574 63.785 63.200 0.019 0.000 1.177 115 S HN 0.751 nan 8.310 nan 0.000 0.530 116 T N 1.848 116.589 114.554 0.312 0.000 2.778 116 T HA 0.226 4.576 4.350 -0.000 0.000 0.282 116 T C -0.119 174.741 174.700 0.267 0.000 0.983 116 T CA 0.500 62.805 62.100 0.342 0.000 1.193 116 T CB -0.677 68.321 68.868 0.218 0.000 0.938 116 T HN 0.708 nan 8.240 nan 0.000 0.523 117 K N 2.511 123.110 120.400 0.331 0.000 2.565 117 K HA 0.552 4.872 4.320 -0.000 0.000 0.249 117 K C 0.196 176.912 176.600 0.193 0.000 0.958 117 K CA -0.648 55.770 56.287 0.219 0.000 0.806 117 K CB 1.252 33.848 32.500 0.160 0.000 1.194 117 K HN 0.579 nan 8.250 nan 0.000 0.434 118 G N 4.078 112.960 108.800 0.136 0.000 2.544 118 G HA2 0.300 4.260 3.960 -0.000 0.000 0.242 118 G HA3 0.300 4.260 3.960 -0.000 0.000 0.242 118 G C -2.264 172.622 174.900 -0.023 0.000 1.247 118 G CA -1.033 44.097 45.100 0.050 0.000 0.840 118 G HN 0.564 nan 8.290 nan 0.000 0.578 119 P HA 0.254 nan 4.420 nan 0.000 0.276 119 P C -0.467 176.794 177.300 -0.064 0.000 1.252 119 P CA -0.447 62.638 63.100 -0.025 0.000 0.802 119 P CB 1.512 33.158 31.700 -0.089 0.000 1.035 120 S N -0.043 115.612 115.700 -0.074 0.000 2.442 120 S HA 0.399 4.869 4.470 -0.000 0.000 0.297 120 S C -0.364 173.981 174.600 -0.427 0.000 1.131 120 S CA -0.560 57.478 58.200 -0.270 0.000 1.092 120 S CB 0.338 63.426 63.200 -0.185 0.000 0.998 120 S HN 0.154 nan 8.310 nan 0.000 0.478 121 V N 5.440 125.013 119.914 -0.569 0.000 2.384 121 V HA 0.569 4.689 4.120 -0.000 0.000 0.287 121 V C -1.037 174.696 176.094 -0.603 0.000 1.020 121 V CA -0.545 61.501 62.300 -0.423 0.000 0.850 121 V CB 0.638 32.325 31.823 -0.227 0.000 0.987 121 V HN 0.735 nan 8.190 nan 0.000 0.436 122 F N 5.814 125.784 119.950 0.033 0.000 2.532 122 F HA 0.661 5.188 4.527 -0.000 0.000 0.321 122 F C -2.248 173.587 175.800 0.057 0.000 1.089 122 F CA -2.794 55.230 58.000 0.040 0.000 0.926 122 F CB 2.182 41.206 39.000 0.040 0.000 1.168 122 F HN 0.284 nan 8.300 nan 0.000 0.459 123 P HA 0.269 nan 4.420 nan 0.000 0.279 123 P C -0.863 176.547 177.300 0.182 0.000 1.239 123 P CA -0.237 62.978 63.100 0.191 0.000 0.789 123 P CB 1.381 33.176 31.700 0.159 0.000 0.933 124 L N 2.150 123.482 121.223 0.181 0.000 2.417 124 L HA 0.406 4.746 4.340 -0.000 0.000 0.258 124 L C 0.887 177.827 176.870 0.116 0.000 1.088 124 L CA -0.868 54.053 54.840 0.135 0.000 0.975 124 L CB 0.370 42.510 42.059 0.136 0.000 1.341 124 L HN 0.385 nan 8.230 nan 0.000 0.431 125 A N 4.479 127.358 122.820 0.099 0.000 2.540 125 A HA 0.388 4.708 4.320 -0.000 0.000 0.239 125 A C -2.057 175.559 177.584 0.054 0.000 1.061 125 A CA -0.679 51.409 52.037 0.084 0.000 0.758 125 A CB -0.441 18.604 19.000 0.075 0.000 0.991 125 A HN 0.356 nan 8.150 nan 0.000 0.502 126 P HA 0.372 nan 4.420 nan 0.000 0.275 126 P C -0.269 177.045 177.300 0.023 0.000 1.228 126 P CA -0.020 63.090 63.100 0.017 0.000 0.786 126 P CB 1.313 33.013 31.700 -0.001 0.000 0.927 127 S N -0.513 115.195 115.700 0.013 0.000 2.757 127 S HA 0.302 4.772 4.470 -0.000 0.000 0.285 127 S C 1.213 175.817 174.600 0.007 0.000 1.196 127 S CA 0.097 58.305 58.200 0.014 0.000 0.856 127 S CB 0.233 63.442 63.200 0.015 0.000 1.212 127 S HN 0.398 nan 8.310 nan 0.000 0.516 128 S N 0.747 116.451 115.700 0.007 0.000 2.370 128 S HA -0.088 4.382 4.470 -0.000 0.000 0.226 128 S C 2.163 176.763 174.600 0.000 0.000 1.033 128 S CA 1.616 59.818 58.200 0.003 0.000 1.011 128 S CB -1.599 61.603 63.200 0.004 0.000 0.852 128 S HN 1.383 nan 8.310 nan 0.000 0.457 129 K N 1.498 121.898 120.400 0.001 0.000 2.281 129 K HA 0.065 4.385 4.320 -0.000 0.000 0.203 129 K C 1.540 178.138 176.600 -0.003 0.000 1.046 129 K CA 1.378 57.664 56.287 -0.001 0.000 0.938 129 K CB -1.068 31.432 32.500 0.001 0.000 0.737 129 K HN 0.894 nan 8.250 nan 0.000 0.458 134 S N 1.439 117.128 115.700 -0.018 0.000 2.733 134 S HA 0.796 5.266 4.470 -0.000 0.000 0.307 134 S C 1.000 175.591 174.600 -0.015 0.000 1.127 134 S CA 0.257 58.448 58.200 -0.015 0.000 1.097 134 S CB 0.698 63.888 63.200 -0.017 0.000 1.003 134 S HN 1.801 nan 8.310 nan 0.000 0.477 135 G N 2.349 111.143 108.800 -0.011 0.000 2.565 135 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.295 135 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.295 135 G C 1.178 176.072 174.900 -0.010 0.000 1.165 135 G CA 0.583 45.678 45.100 -0.010 0.000 0.977 135 G HN 1.822 nan 8.290 nan 0.000 0.546 136 G N 0.336 109.130 108.800 -0.011 0.000 2.985 136 G HA2 0.472 4.432 3.960 -0.000 0.000 0.209 136 G HA3 0.472 4.432 3.960 -0.000 0.000 0.209 136 G C 0.851 175.742 174.900 -0.016 0.000 1.165 136 G CA 2.006 47.100 45.100 -0.009 0.000 0.776 136 G HN 1.762 nan 8.290 nan 0.000 0.541 137 T N -2.379 112.161 114.554 -0.024 0.000 2.918 137 T HA 0.759 5.109 4.350 -0.000 0.000 0.286 137 T C -0.555 174.118 174.700 -0.046 0.000 1.026 137 T CA -0.394 61.682 62.100 -0.040 0.000 1.031 137 T CB 2.489 71.329 68.868 -0.047 0.000 1.046 137 T HN 0.471 nan 8.240 nan 0.000 0.479 138 A N 1.055 123.833 122.820 -0.070 0.000 2.393 138 A HA 0.879 5.199 4.320 -0.000 0.000 0.306 138 A C -0.194 177.320 177.584 -0.117 0.000 1.050 138 A CA -0.879 51.113 52.037 -0.074 0.000 0.724 138 A CB 1.300 20.263 19.000 -0.062 0.000 1.248 138 A HN 1.476 nan 8.150 nan 0.000 0.424 139 A N 1.443 124.208 122.820 -0.092 0.000 2.301 139 A HA 0.790 5.110 4.320 -0.000 0.000 0.312 139 A C -0.456 177.066 177.584 -0.104 0.000 1.182 139 A CA -0.325 51.647 52.037 -0.107 0.000 0.826 139 A CB 0.132 19.099 19.000 -0.054 0.000 1.134 139 A HN 1.979 nan 8.150 nan 0.000 0.501 140 L N -0.149 120.978 121.223 -0.160 0.000 2.469 140 L HA 1.058 5.398 4.340 -0.000 0.000 0.256 140 L C -0.047 176.770 176.870 -0.089 0.000 1.006 140 L CA -0.126 54.655 54.840 -0.099 0.000 0.832 140 L CB 1.638 43.634 42.059 -0.104 0.000 1.421 140 L HN 1.041 nan 8.230 nan 0.000 0.410 141 G N -0.905 107.975 108.800 0.134 0.000 2.706 141 G HA2 0.618 4.578 3.960 -0.000 0.000 0.307 141 G HA3 0.618 4.578 3.960 -0.000 0.000 0.307 141 G C -1.941 173.256 174.900 0.496 0.000 1.307 141 G CA -0.567 44.750 45.100 0.360 0.000 0.790 141 G HN 0.780 nan 8.290 nan 0.000 0.503 142 c N -0.232 118.637 118.600 0.449 0.000 2.481 142 c HA 0.627 5.197 4.570 -0.000 0.000 0.324 142 c C -0.529 173.685 174.090 0.207 0.000 1.170 142 c CA -0.566 55.912 56.329 0.248 0.000 1.361 142 c CB 0.493 43.044 42.510 0.069 0.000 1.977 142 c HN 0.727 nan 8.230 nan 0.000 0.459 143 L N 5.307 126.648 121.223 0.196 0.000 2.260 143 L HA 0.607 4.947 4.340 -0.000 0.000 0.289 143 L C -0.418 176.560 176.870 0.180 0.000 1.057 143 L CA 0.336 55.301 54.840 0.208 0.000 0.811 143 L CB 0.959 43.171 42.059 0.255 0.000 1.184 143 L HN 0.513 nan 8.230 nan 0.000 0.429 144 V N 6.205 126.219 119.914 0.165 0.000 2.259 144 V HA 0.377 4.497 4.120 -0.000 0.000 0.267 144 V C 0.386 176.632 176.094 0.254 0.000 1.051 144 V CA -0.648 61.734 62.300 0.138 0.000 0.830 144 V CB 0.270 32.141 31.823 0.080 0.000 1.080 144 V HN 0.676 nan 8.190 nan 0.000 0.467 145 K N 2.215 122.747 120.400 0.220 0.000 2.098 145 K HA 0.318 4.638 4.320 -0.000 0.000 0.258 145 K C -0.230 176.485 176.600 0.192 0.000 0.973 145 K CA -0.628 55.796 56.287 0.228 0.000 0.898 145 K CB 0.848 33.534 32.500 0.310 0.000 1.057 145 K HN 0.644 nan 8.250 nan 0.000 0.447 146 D N 2.064 122.531 120.400 0.112 0.000 2.890 146 D HA -0.232 4.408 4.640 -0.000 0.000 0.226 146 D C -0.843 175.520 176.300 0.105 0.000 1.207 146 D CA 1.186 55.222 54.000 0.060 0.000 0.764 146 D CB -1.254 39.587 40.800 0.068 0.000 0.948 146 D HN 0.414 nan 8.370 nan 0.000 0.404 147 Y N -1.355 118.983 120.300 0.064 0.000 2.587 147 Y HA 0.801 5.351 4.550 0.000 0.000 0.337 147 Y C -0.984 175.072 175.900 0.259 0.000 1.065 147 Y CA -1.792 56.303 58.100 -0.008 0.000 1.126 147 Y CB 1.550 39.817 38.460 -0.322 0.000 1.279 147 Y HN -0.023 nan 8.280 nan 0.000 0.489 148 F N 2.826 122.958 119.950 0.302 0.000 2.635 148 F HA 0.633 5.160 4.527 -0.000 0.000 0.314 148 F C -3.008 173.081 175.800 0.482 0.000 1.119 148 F CA -2.150 56.084 58.000 0.390 0.000 1.000 148 F CB 2.299 41.416 39.000 0.195 0.000 1.278 148 F HN 0.434 nan 8.300 nan 0.000 0.446 149 P HA 0.209 nan 4.420 nan 0.000 0.289 149 P C 0.396 177.683 177.300 -0.022 0.000 1.301 149 P CA 0.010 62.746 63.100 -0.605 0.000 0.787 149 P CB 0.925 32.175 31.700 -0.750 0.000 1.224 150 E N 0.098 120.104 120.200 -0.322 0.000 2.181 150 E HA -0.172 4.178 4.350 -0.000 0.000 0.225 150 E C -1.027 175.521 176.600 -0.087 0.000 1.073 150 E CA 1.916 58.031 56.400 -0.475 0.000 0.916 150 E CB -2.114 27.253 29.700 -0.555 0.000 0.793 150 E HN 0.476 nan 8.360 nan 0.000 0.472 151 P HA 0.057 nan 4.420 nan 0.000 0.268 151 P C -0.777 176.477 177.300 -0.076 0.000 1.282 151 P CA 0.307 63.357 63.100 -0.084 0.000 0.880 151 P CB 0.685 32.322 31.700 -0.105 0.000 0.971 152 V N 4.663 124.491 119.914 -0.144 0.000 2.495 152 V HA 0.371 4.491 4.120 -0.000 0.000 0.298 152 V C 0.312 176.317 176.094 -0.149 0.000 1.031 152 V CA -0.110 62.042 62.300 -0.248 0.000 0.871 152 V CB 2.284 33.706 31.823 -0.669 0.000 0.988 152 V HN 0.439 nan 8.190 nan 0.000 0.432 153 T N 4.593 119.070 114.554 -0.128 0.000 2.829 153 T HA 0.740 5.090 4.350 -0.000 0.000 0.280 153 T C -0.416 174.220 174.700 -0.106 0.000 0.999 153 T CA -0.305 61.737 62.100 -0.096 0.000 0.983 153 T CB 1.699 70.517 68.868 -0.083 0.000 0.968 153 T HN 0.389 nan 8.240 nan 0.000 0.446 163 S N -0.698 115.029 115.700 0.046 0.000 3.476 163 S HA -0.130 4.340 4.470 -0.000 0.000 0.309 163 S C 1.287 175.905 174.600 0.030 0.000 1.222 163 S CA 1.769 59.979 58.200 0.017 0.000 0.922 163 S CB -1.459 61.745 63.200 0.006 0.000 1.023 163 S HN 1.147 nan 8.310 nan 0.000 0.591 164 G N -0.270 108.566 108.800 0.060 0.000 2.213 164 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.226 164 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.226 164 G C 0.878 175.821 174.900 0.072 0.000 0.992 164 G CA 0.846 45.983 45.100 0.062 0.000 0.632 164 G HN 1.708 nan 8.290 nan 0.000 0.511 165 A N -0.453 122.413 122.820 0.077 0.000 2.070 165 A HA 0.498 4.818 4.320 -0.000 0.000 0.220 165 A C 1.188 178.828 177.584 0.094 0.000 1.159 165 A CA 1.374 53.454 52.037 0.072 0.000 0.656 165 A CB 0.022 19.059 19.000 0.063 0.000 0.800 165 A HN 0.954 nan 8.150 nan 0.000 0.453 166 L N 0.403 121.708 121.223 0.137 0.000 2.319 166 L HA 0.354 4.694 4.340 -0.000 0.000 0.281 166 L C 0.913 177.861 176.870 0.130 0.000 1.005 166 L CA 0.254 55.181 54.840 0.144 0.000 0.828 166 L CB 1.901 44.094 42.059 0.222 0.000 1.227 166 L HN 0.415 nan 8.230 nan 0.000 0.415 167 T N -2.503 112.095 114.554 0.073 0.000 3.010 167 T HA 0.132 4.482 4.350 -0.000 0.000 0.253 167 T C 0.697 175.408 174.700 0.019 0.000 0.939 167 T CA -0.138 61.996 62.100 0.056 0.000 0.910 167 T CB 0.307 69.203 68.868 0.047 0.000 1.226 167 T HN 0.334 nan 8.240 nan 0.000 0.508 168 S N 1.766 117.469 115.700 0.006 0.000 2.455 168 S HA 0.610 5.080 4.470 -0.000 0.000 0.278 168 S C 0.786 175.355 174.600 -0.051 0.000 1.216 168 S CA 0.425 58.615 58.200 -0.015 0.000 1.055 168 S CB 0.045 63.241 63.200 -0.008 0.000 0.939 168 S HN 1.154 nan 8.310 nan 0.000 0.494 172 H N 1.588 120.599 119.070 -0.098 0.000 2.934 172 H HA 0.703 5.259 4.556 -0.000 0.000 0.340 172 H C -0.741 174.508 175.328 -0.132 0.000 1.008 172 H CA 0.016 55.953 56.048 -0.186 0.000 1.317 172 H CB 1.959 31.504 29.762 -0.362 0.000 1.670 172 H HN 0.633 nan 8.280 nan 0.000 0.516 173 T N 6.303 120.526 114.554 -0.552 0.000 2.756 173 T HA 0.265 4.615 4.350 -0.000 0.000 0.290 173 T C -0.345 174.082 174.700 -0.455 0.000 0.985 173 T CA -0.407 61.546 62.100 -0.246 0.000 0.955 173 T CB -0.158 68.662 68.868 -0.079 0.000 0.930 173 T HN 0.273 nan 8.240 nan 0.000 0.451 174 F N 4.830 124.739 119.950 -0.069 0.000 2.418 174 F HA 0.342 4.869 4.527 -0.000 0.000 0.341 174 F C -1.310 174.511 175.800 0.036 0.000 1.120 174 F CA -2.065 55.961 58.000 0.043 0.000 1.232 174 F CB 0.211 39.301 39.000 0.149 0.000 1.175 174 F HN 0.346 nan 8.300 nan 0.000 0.569 175 P HA 0.143 nan 4.420 nan 0.000 0.269 175 P C -0.935 176.477 177.300 0.187 0.000 1.215 175 P CA -0.393 62.802 63.100 0.157 0.000 0.780 175 P CB 0.506 32.288 31.700 0.136 0.000 0.898 176 A N 2.237 125.148 122.820 0.152 0.000 2.386 176 A HA 0.303 4.623 4.320 -0.000 0.000 0.248 176 A C -0.070 177.622 177.584 0.179 0.000 1.082 176 A CA -0.345 51.797 52.037 0.175 0.000 0.789 176 A CB 0.115 19.205 19.000 0.150 0.000 1.025 176 A HN 0.401 nan 8.150 nan 0.000 0.490 177 V N 2.827 122.841 119.914 0.168 0.000 2.398 177 V HA 0.349 4.469 4.120 -0.000 0.000 0.286 177 V C -0.437 175.735 176.094 0.130 0.000 1.026 177 V CA -0.425 61.953 62.300 0.130 0.000 0.868 177 V CB 1.268 33.139 31.823 0.080 0.000 0.982 177 V HN 0.780 nan 8.190 nan 0.000 0.443 178 L N 6.598 127.879 121.223 0.097 0.000 2.264 178 L HA 0.492 4.832 4.340 -0.000 0.000 0.289 178 L C 0.130 176.956 176.870 -0.073 0.000 1.044 178 L CA 0.490 55.290 54.840 -0.066 0.000 0.807 178 L CB 1.310 43.288 42.059 -0.135 0.000 1.192 178 L HN 0.691 nan 8.230 nan 0.000 0.425 179 Q N 2.078 121.812 119.800 -0.110 0.000 2.199 179 Q HA 0.490 4.830 4.340 -0.000 0.000 0.232 179 Q C 0.379 176.331 176.000 -0.081 0.000 0.969 179 Q CA -0.503 55.257 55.803 -0.072 0.000 0.925 179 Q CB 1.140 29.841 28.738 -0.062 0.000 1.198 179 Q HN 0.842 nan 8.270 nan 0.000 0.494 183 G N 1.538 110.246 108.800 -0.154 0.000 2.163 183 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.213 183 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.213 183 G C -0.262 174.491 174.900 -0.246 0.000 0.991 183 G CA 0.084 45.060 45.100 -0.206 0.000 0.653 183 G HN 0.713 nan 8.290 nan 0.000 0.518 184 L N -0.042 121.055 121.223 -0.211 0.000 2.330 184 L HA 0.756 5.096 4.340 -0.000 0.000 0.271 184 L C 0.346 177.040 176.870 -0.293 0.000 1.013 184 L CA -1.623 53.120 54.840 -0.161 0.000 0.816 184 L CB 1.146 43.163 42.059 -0.069 0.000 1.287 184 L HN 0.096 nan 8.230 nan 0.000 0.435 185 Y N -0.306 119.810 120.300 -0.306 0.000 2.432 185 Y HA 0.590 5.140 4.550 -0.000 0.000 0.322 185 Y C 0.365 175.916 175.900 -0.581 0.000 1.246 185 Y CA -0.459 57.345 58.100 -0.494 0.000 1.268 185 Y CB 1.746 39.762 38.460 -0.740 0.000 1.276 185 Y HN 0.444 nan 8.280 nan 0.000 0.499 186 S N 1.493 117.127 115.700 -0.109 0.000 2.541 186 S HA 0.726 5.196 4.470 -0.000 0.000 0.271 186 S C -1.669 173.039 174.600 0.181 0.000 1.133 186 S CA -0.813 57.424 58.200 0.062 0.000 0.876 186 S CB 1.992 65.236 63.200 0.073 0.000 1.105 186 S HN 0.617 nan 8.310 nan 0.000 0.470 187 L N 0.719 122.103 121.223 0.269 0.000 2.568 187 L HA 0.856 5.196 4.340 -0.000 0.000 0.257 187 L C -1.512 175.488 176.870 0.217 0.000 1.024 187 L CA -0.222 54.771 54.840 0.254 0.000 0.854 187 L CB 2.088 44.343 42.059 0.327 0.000 1.460 187 L HN 0.671 nan 8.230 nan 0.000 0.409 188 S N 0.967 116.807 115.700 0.234 0.000 2.548 188 S HA 0.689 5.159 4.470 -0.000 0.000 0.286 188 S C -1.312 173.521 174.600 0.388 0.000 1.098 188 S CA -0.544 57.808 58.200 0.253 0.000 0.930 188 S CB 1.851 65.133 63.200 0.138 0.000 1.070 188 S HN 0.627 nan 8.310 nan 0.000 0.480 189 S N 1.859 117.789 115.700 0.383 0.000 2.594 189 S HA 0.722 5.192 4.470 -0.000 0.000 0.296 189 S C -0.772 174.133 174.600 0.507 0.000 1.124 189 S CA -0.606 57.863 58.200 0.449 0.000 1.011 189 S CB 0.423 63.888 63.200 0.443 0.000 1.016 189 S HN 0.743 nan 8.310 nan 0.000 0.485 190 V N 2.526 122.651 119.914 0.351 0.000 2.815 190 V HA 0.990 5.110 4.120 -0.000 0.000 0.314 190 V C -0.495 175.467 176.094 -0.220 0.000 1.064 190 V CA -0.739 61.624 62.300 0.106 0.000 0.952 190 V CB 1.497 33.435 31.823 0.191 0.000 1.020 190 V HN 0.676 nan 8.190 nan 0.000 0.439 191 V N 2.489 122.104 119.914 -0.498 0.000 2.841 191 V HA 0.784 4.903 4.120 -0.000 0.000 0.310 191 V C -0.071 175.774 176.094 -0.414 0.000 1.090 191 V CA 0.344 62.290 62.300 -0.589 0.000 0.930 191 V CB 2.786 33.977 31.823 -1.052 0.000 1.014 191 V HN 1.343 nan 8.190 nan 0.000 0.425 192 T N 3.646 118.023 114.554 -0.295 0.000 2.758 192 T HA 0.760 5.110 4.350 -0.000 0.000 0.285 192 T C -0.455 174.102 174.700 -0.238 0.000 0.981 192 T CA -0.417 61.550 62.100 -0.222 0.000 0.965 192 T CB 1.150 69.937 68.868 -0.135 0.000 0.927 192 T HN 1.255 nan 8.240 nan 0.000 0.448 193 V N -0.253 119.508 119.914 -0.256 0.000 3.074 193 V HA 0.881 5.001 4.120 -0.000 0.000 0.314 193 V C -2.956 173.076 176.094 -0.104 0.000 1.117 193 V CA -3.275 58.891 62.300 -0.224 0.000 1.014 193 V CB 1.865 33.394 31.823 -0.489 0.000 1.057 193 V HN 0.693 nan 8.190 nan 0.000 0.438 194 P HA 0.276 nan 4.420 nan 0.000 0.276 194 P C 0.622 177.929 177.300 0.012 0.000 1.230 194 P CA 0.084 63.182 63.100 -0.003 0.000 0.776 194 P CB 1.420 33.133 31.700 0.021 0.000 0.888 195 S N 1.766 117.468 115.700 0.003 0.000 2.419 195 S HA -0.144 4.326 4.470 -0.000 0.000 0.235 195 S C 1.830 176.448 174.600 0.031 0.000 1.019 195 S CA 1.770 59.977 58.200 0.012 0.000 0.982 195 S CB -0.761 62.441 63.200 0.004 0.000 0.789 195 S HN 0.606 nan 8.310 nan 0.000 0.490 196 S N 2.296 118.016 115.700 0.032 0.000 2.382 196 S HA -0.130 4.340 4.470 -0.000 0.000 0.228 196 S C 2.181 176.813 174.600 0.053 0.000 1.027 196 S CA 1.199 59.420 58.200 0.036 0.000 0.991 196 S CB -0.658 62.559 63.200 0.028 0.000 0.823 196 S HN 0.752 nan 8.310 nan 0.000 0.469 197 S N 1.372 117.121 115.700 0.082 0.000 2.428 197 S HA 0.064 4.534 4.470 -0.000 0.000 0.230 197 S C 0.592 175.281 174.600 0.147 0.000 1.014 197 S CA 0.003 58.276 58.200 0.121 0.000 0.957 197 S CB -0.743 62.580 63.200 0.205 0.000 0.784 197 S HN 0.214 nan 8.310 nan 0.000 0.499 198 L N 2.900 124.213 121.223 0.151 0.000 2.615 198 L HA 0.403 4.743 4.340 -0.000 0.000 0.271 198 L C 1.551 178.473 176.870 0.087 0.000 1.183 198 L CA 1.467 56.391 54.840 0.141 0.000 0.933 198 L CB -0.287 41.826 42.059 0.091 0.000 1.199 198 L HN 0.565 nan 8.230 nan 0.000 0.487 199 G N 1.598 110.444 108.800 0.077 0.000 2.284 199 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.216 199 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.216 199 G C 0.392 175.307 174.900 0.026 0.000 1.009 199 G CA 0.174 45.302 45.100 0.046 0.000 0.625 199 G HN 0.811 nan 8.290 nan 0.000 0.501 206 Y N 2.115 122.489 120.300 0.124 0.000 2.341 206 Y HA 0.787 5.337 4.550 0.000 0.000 0.338 206 Y C 0.083 176.134 175.900 0.252 0.000 0.965 206 Y CA -1.374 56.856 58.100 0.218 0.000 1.108 206 Y CB 1.695 40.289 38.460 0.223 0.000 1.180 206 Y HN 0.727 nan 8.280 nan 0.000 0.458 207 I N 3.751 124.539 120.570 0.365 0.000 2.499 207 I HA 0.391 4.561 4.170 -0.000 0.000 0.288 207 I C -0.716 175.318 176.117 -0.137 0.000 1.048 207 I CA -0.789 60.577 61.300 0.111 0.000 1.062 207 I CB 1.416 39.435 38.000 0.033 0.000 1.238 207 I HN 0.708 nan 8.210 nan 0.000 0.426 208 c N 2.937 121.203 118.600 -0.556 0.000 2.350 208 c HA 0.619 5.189 4.570 -0.000 0.000 0.348 208 c C -0.204 173.567 174.090 -0.531 0.000 1.260 208 c CA -0.771 54.910 56.329 -1.080 0.000 1.966 208 c CB -0.284 41.261 42.510 -1.608 0.000 2.380 208 c HN 0.827 nan 8.230 nan 0.000 0.535 209 N N 2.330 120.756 118.700 -0.456 0.000 2.558 209 N HA 0.505 5.245 4.740 -0.000 0.000 0.242 209 N C -0.844 174.520 175.510 -0.244 0.000 0.979 209 N CA -0.451 52.443 53.050 -0.260 0.000 0.931 209 N CB 1.542 39.928 38.487 -0.167 0.000 1.122 209 N HN 0.646 nan 8.380 nan 0.000 0.508 210 V N 1.914 121.700 119.914 -0.214 0.000 2.465 210 V HA 0.382 4.502 4.120 -0.000 0.000 0.279 210 V C -0.010 176.004 176.094 -0.132 0.000 1.045 210 V CA -0.625 61.567 62.300 -0.180 0.000 0.938 210 V CB 1.154 32.869 31.823 -0.180 0.000 0.986 210 V HN 0.677 nan 8.190 nan 0.000 0.467 211 N N 2.342 120.971 118.700 -0.118 0.000 2.410 211 N HA 0.264 5.004 4.740 -0.000 0.000 0.287 211 N C -1.196 174.276 175.510 -0.063 0.000 1.044 211 N CA -0.448 52.552 53.050 -0.084 0.000 0.881 211 N CB 1.536 39.974 38.487 -0.083 0.000 1.405 211 N HN 0.894 nan 8.380 nan 0.000 0.490 212 H N 3.164 122.138 119.070 -0.160 0.000 2.539 212 H HA 0.187 4.743 4.556 -0.000 0.000 0.247 212 H C 1.048 176.314 175.328 -0.105 0.000 1.363 212 H CA 0.003 55.947 56.048 -0.173 0.000 1.371 212 H CB 0.488 30.136 29.762 -0.190 0.000 1.438 212 H HN 0.722 nan 8.280 nan 0.000 0.523 213 K N 3.510 123.763 120.400 -0.245 0.000 2.127 213 K HA -0.109 4.211 4.320 -0.000 0.000 0.208 213 K C -1.057 175.372 176.600 -0.285 0.000 1.047 213 K CA 1.504 57.663 56.287 -0.213 0.000 0.927 213 K CB -1.681 30.725 32.500 -0.157 0.000 0.716 213 K HN 0.492 nan 8.250 nan 0.000 0.450 214 P HA -0.140 nan 4.420 nan 0.000 0.219 214 P C 1.327 178.493 177.300 -0.224 0.000 1.146 214 P CA 1.881 64.763 63.100 -0.364 0.000 0.808 214 P CB 0.152 31.595 31.700 -0.430 0.000 0.779 215 S N -2.739 112.826 115.700 -0.226 0.000 2.539 215 S HA 0.083 4.553 4.470 -0.000 0.000 0.221 215 S C 0.574 175.182 174.600 0.014 0.000 0.987 215 S CA -0.378 57.840 58.200 0.029 0.000 0.929 215 S CB -0.961 62.394 63.200 0.259 0.000 0.832 215 S HN 0.054 nan 8.310 nan 0.000 0.492 216 N N 1.155 119.828 118.700 -0.046 0.000 2.735 216 N HA -0.121 4.619 4.740 -0.000 0.000 0.248 216 N C -1.044 174.461 175.510 -0.009 0.000 1.083 216 N CA 1.238 54.267 53.050 -0.035 0.000 0.703 216 N CB -2.334 36.135 38.487 -0.029 0.000 1.005 216 N HN 0.501 nan 8.380 nan 0.000 0.550 217 T N 0.528 115.092 114.554 0.018 0.000 2.767 217 T HA 0.612 4.962 4.350 -0.000 0.000 0.284 217 T C 0.750 175.445 174.700 -0.009 0.000 0.973 217 T CA -0.209 61.904 62.100 0.020 0.000 0.996 217 T CB 1.925 70.829 68.868 0.060 0.000 0.927 217 T HN 0.485 nan 8.240 nan 0.000 0.456 218 K N 1.774 122.155 120.400 -0.031 0.000 2.376 218 K HA 0.751 5.071 4.320 -0.000 0.000 0.257 218 K C -0.999 175.562 176.600 -0.064 0.000 0.939 218 K CA -0.805 55.450 56.287 -0.053 0.000 0.809 218 K CB 1.489 33.958 32.500 -0.051 0.000 1.121 218 K HN 0.561 nan 8.250 nan 0.000 0.425 219 V N 2.892 122.752 119.914 -0.089 0.000 2.483 219 V HA 0.426 4.546 4.120 -0.000 0.000 0.297 219 V C -1.348 174.674 176.094 -0.121 0.000 1.027 219 V CA -1.080 61.160 62.300 -0.101 0.000 0.855 219 V CB 1.788 33.539 31.823 -0.119 0.000 0.995 219 V HN 0.909 nan 8.190 nan 0.000 0.424 220 D N 3.723 124.061 120.400 -0.103 0.000 2.414 220 D HA 0.488 5.128 4.640 -0.000 0.000 0.232 220 D C -0.333 175.910 176.300 -0.094 0.000 1.070 220 D CA -0.436 53.498 54.000 -0.110 0.000 0.839 220 D CB 1.937 42.689 40.800 -0.080 0.000 1.079 220 D HN 0.413 nan 8.370 nan 0.000 0.521 221 K N 1.793 122.122 120.400 -0.118 0.000 2.323 221 K HA 0.395 4.715 4.320 -0.000 0.000 0.259 221 K C -0.269 176.313 176.600 -0.030 0.000 0.947 221 K CA -0.720 55.523 56.287 -0.073 0.000 0.819 221 K CB 1.590 34.039 32.500 -0.085 0.000 1.109 221 K HN 0.203 nan 8.250 nan 0.000 0.429 226 E N 4.577 124.869 120.200 0.154 0.000 2.312 226 E HA 0.796 5.146 4.350 -0.000 0.000 0.267 226 E C -2.746 173.916 176.600 0.103 0.000 0.894 226 E CA -2.140 54.339 56.400 0.132 0.000 0.773 226 E CB 2.494 32.254 29.700 0.100 0.000 1.241 226 E HN 0.416 nan 8.360 nan 0.000 0.432 227 P HA 0.228 nan 4.420 nan 0.000 0.272 227 P C -0.700 176.633 177.300 0.055 0.000 1.223 227 P CA -0.117 63.023 63.100 0.067 0.000 0.784 227 P CB 0.343 32.079 31.700 0.059 0.000 0.923 232 S N 0.000 115.716 115.700 0.026 0.000 2.498 232 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 232 S CA 0.000 58.213 58.200 0.021 0.000 1.107 232 S CB 0.000 63.212 63.200 0.021 0.000 0.593 232 S HN 0.000 nan 8.310 nan 0.000 0.517