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 2vdu_1_D DATA FIRST_RESID 2 DATA SEQUENCE SVIHPLQNLL TSRDGSLVFA IIKNCILSFK YQSPNHWEFA GKWSDDFXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXPI DATA SEQUENCE YSYIRNLRLT SDESRLIACA DSDKSLLVFD VDKTSKNVLK LRKRFCFSKR DATA SEQUENCE PNAISIAEDD TTVIIADKFG DVYSIDINSI PEEKFTQEPI LGHVSMLTDV DATA SEQUENCE HLIKDSDGHQ FIITSDRDEH IKISHYPQCF IVDKWLFGHK HFVSSICCGK DATA SEQUENCE DYLLLSAGGD DKIFAWDWKT GKNLSTFDYN SLIKPYLNDQ HLAPPXXXXX DATA SEQUENCE XXXIIEFAVS KIIKSKNLPF VAFFVEATKC IIILEMSEKQ KGDLALKQII DATA SEQUENCE TFPYNVISLS AHNDEFQVTL DNKESSGVQK NFAKFIEYNL NENSFVVNNE DATA SEQUENCE KSNEFDSAII QSVQGDSNLV TKKEEIYPLY NVSSL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.605 174.600 0.009 0.000 1.055 2 S CA 0.000 58.203 58.200 0.006 0.000 1.107 2 S CB 0.000 63.203 63.200 0.005 0.000 0.593 3 V N 4.850 124.769 119.914 0.008 0.000 2.604 3 V HA 0.608 4.729 4.120 0.000 0.000 0.305 3 V C -0.476 175.641 176.094 0.038 0.000 1.043 3 V CA -0.918 61.389 62.300 0.013 0.000 0.888 3 V CB 1.649 33.459 31.823 -0.020 0.000 0.995 3 V HN 0.830 nan 8.190 nan 0.000 0.429 4 I N 5.852 126.479 120.570 0.094 0.000 2.496 4 I HA 0.214 4.384 4.170 0.000 0.000 0.285 4 I C 0.623 176.837 176.117 0.162 0.000 1.080 4 I CA -0.310 61.070 61.300 0.133 0.000 1.404 4 I CB 0.313 38.422 38.000 0.181 0.000 1.403 4 I HN 0.630 nan 8.210 nan 0.000 0.539 5 H N 8.035 127.122 119.070 0.027 0.000 3.070 5 H HA 0.073 4.630 4.556 0.000 0.000 0.313 5 H C -2.216 173.156 175.328 0.074 0.000 0.997 5 H CA -1.130 54.920 56.048 0.003 0.000 1.438 5 H CB 0.670 30.385 29.762 -0.078 0.000 1.455 5 H HN 0.278 nan 8.280 nan 0.000 0.575 6 P HA -0.004 nan 4.420 nan 0.000 0.269 6 P C -0.064 177.373 177.300 0.228 0.000 1.217 6 P CA -0.038 63.159 63.100 0.163 0.000 0.783 6 P CB 0.677 32.358 31.700 -0.032 0.000 0.898 7 L N 2.316 123.656 121.223 0.194 0.000 2.349 7 L HA 0.138 4.478 4.340 0.000 0.000 0.275 7 L C 1.497 178.425 176.870 0.098 0.000 1.115 7 L CA -0.035 54.889 54.840 0.141 0.000 0.820 7 L CB 0.401 42.539 42.059 0.131 0.000 1.135 7 L HN 0.407 nan 8.230 nan 0.000 0.445 8 Q N 1.567 121.433 119.800 0.110 0.000 2.250 8 Q HA 0.137 4.477 4.340 0.000 0.000 0.200 8 Q C -0.284 175.749 176.000 0.056 0.000 0.941 8 Q CA 0.791 56.650 55.803 0.093 0.000 0.872 8 Q CB 0.473 29.301 28.738 0.150 0.000 0.965 8 Q HN 0.663 nan 8.270 nan 0.000 0.480 9 N N -1.637 117.103 118.700 0.067 0.000 3.043 9 N HA 0.453 5.194 4.740 0.000 0.000 0.243 9 N C -2.014 173.538 175.510 0.070 0.000 1.347 9 N CA -0.450 52.630 53.050 0.050 0.000 0.896 9 N CB 1.545 40.072 38.487 0.067 0.000 1.501 9 N HN -0.124 nan 8.380 nan 0.000 0.504 10 L N 1.245 122.492 121.223 0.041 0.000 2.323 10 L HA 0.687 5.028 4.340 0.000 0.000 0.265 10 L C -1.123 175.812 176.870 0.108 0.000 1.012 10 L CA -0.844 54.037 54.840 0.068 0.000 0.820 10 L CB 1.989 44.016 42.059 -0.054 0.000 1.334 10 L HN 0.326 nan 8.230 nan 0.000 0.427 11 L N 1.113 122.447 121.223 0.184 0.000 2.516 11 L HA 0.510 4.850 4.340 0.000 0.000 0.267 11 L C -1.334 175.693 176.870 0.261 0.000 0.957 11 L CA 0.025 54.994 54.840 0.215 0.000 0.860 11 L CB 2.260 44.453 42.059 0.222 0.000 1.265 11 L HN 0.637 nan 8.230 nan 0.000 0.403 12 T N 2.324 117.002 114.554 0.206 0.000 2.794 12 T HA 0.310 4.661 4.350 0.000 0.000 0.280 12 T C 0.339 175.177 174.700 0.230 0.000 0.987 12 T CA -0.307 61.872 62.100 0.132 0.000 0.993 12 T CB 1.465 70.291 68.868 -0.069 0.000 0.939 12 T HN 0.731 nan 8.240 nan 0.000 0.449 13 S N 3.070 118.880 115.700 0.184 0.000 2.580 13 S HA 0.045 4.515 4.470 0.000 0.000 0.266 13 S C 1.695 176.475 174.600 0.301 0.000 1.354 13 S CA -0.485 57.847 58.200 0.221 0.000 1.008 13 S CB 0.528 63.828 63.200 0.166 0.000 0.898 13 S HN 0.849 nan 8.310 nan 0.000 0.555 14 R N 0.969 121.617 120.500 0.247 0.000 2.105 14 R HA -0.133 4.207 4.340 0.000 0.000 0.239 14 R C 1.230 177.712 176.300 0.303 0.000 1.135 14 R CA 1.882 58.121 56.100 0.232 0.000 0.967 14 R CB -1.041 29.324 30.300 0.108 0.000 0.861 14 R HN 0.806 nan 8.270 nan 0.000 0.442 15 D N -0.842 119.692 120.400 0.223 0.000 2.289 15 D HA 0.062 4.702 4.640 0.000 0.000 0.207 15 D C 1.348 177.759 176.300 0.185 0.000 0.966 15 D CA 1.007 55.112 54.000 0.175 0.000 0.868 15 D CB 0.156 41.014 40.800 0.097 0.000 0.943 15 D HN 0.470 nan 8.370 nan 0.000 0.514 16 G N -0.351 108.513 108.800 0.106 0.000 2.184 16 G HA2 -0.292 3.668 3.960 0.000 0.000 0.206 16 G HA3 -0.292 3.668 3.960 0.000 0.000 0.206 16 G C 1.125 175.992 174.900 -0.055 0.000 0.995 16 G CA 0.635 45.643 45.100 -0.153 0.000 0.651 16 G HN 0.668 nan 8.290 nan 0.000 0.511 17 S N -0.777 114.935 115.700 0.020 0.000 2.528 17 S HA 0.538 5.008 4.470 0.000 0.000 0.219 17 S C 0.789 175.401 174.600 0.020 0.000 0.985 17 S CA 0.219 58.440 58.200 0.036 0.000 0.914 17 S CB 0.395 63.604 63.200 0.015 0.000 0.776 17 S HN 0.524 nan 8.310 nan 0.000 0.526 18 L N 1.929 123.144 121.223 -0.014 0.000 2.333 18 L HA 0.653 4.993 4.340 0.000 0.000 0.280 18 L C -1.392 175.400 176.870 -0.131 0.000 1.004 18 L CA -0.728 54.046 54.840 -0.110 0.000 0.820 18 L CB 2.159 44.132 42.059 -0.143 0.000 1.247 18 L HN 0.021 nan 8.230 nan 0.000 0.416 19 V N 3.887 123.722 119.914 -0.132 0.000 2.588 19 V HA 0.495 4.615 4.120 0.000 0.000 0.304 19 V C -0.780 175.236 176.094 -0.131 0.000 1.042 19 V CA -0.522 61.786 62.300 0.012 0.000 0.877 19 V CB 2.008 34.021 31.823 0.317 0.000 0.996 19 V HN 0.398 nan 8.190 nan 0.000 0.425 20 F N 2.485 122.560 119.950 0.209 0.000 2.508 20 F HA 0.861 5.389 4.527 0.000 0.000 0.325 20 F C 0.395 176.309 175.800 0.189 0.000 1.090 20 F CA -0.594 57.507 58.000 0.169 0.000 0.945 20 F CB 2.122 41.154 39.000 0.053 0.000 1.156 20 F HN 0.567 nan 8.300 nan 0.000 0.463 21 A N 3.293 126.353 122.820 0.400 0.000 2.422 21 A HA 0.795 5.115 4.320 0.000 0.000 0.302 21 A C -1.101 176.619 177.584 0.228 0.000 1.041 21 A CA -0.621 51.596 52.037 0.300 0.000 0.708 21 A CB 0.989 20.202 19.000 0.356 0.000 1.257 21 A HN 0.727 nan 8.150 nan 0.000 0.414 22 I N 2.261 122.934 120.570 0.172 0.000 2.331 22 I HA 0.369 4.539 4.170 0.000 0.000 0.292 22 I C -1.116 175.071 176.117 0.116 0.000 0.998 22 I CA -0.392 60.995 61.300 0.145 0.000 1.267 22 I CB 1.245 39.328 38.000 0.140 0.000 1.386 22 I HN 0.470 nan 8.210 nan 0.000 0.476 23 I N 6.319 126.929 120.570 0.066 0.000 2.468 23 I HA 0.437 4.608 4.170 0.000 0.000 0.285 23 I C 0.191 176.169 176.117 -0.232 0.000 1.039 23 I CA -0.642 60.639 61.300 -0.031 0.000 1.074 23 I CB 1.409 39.397 38.000 -0.020 0.000 1.228 23 I HN 0.587 nan 8.210 nan 0.000 0.436 24 K N 3.782 123.873 120.400 -0.516 0.000 1.779 24 K HA -0.296 4.024 4.320 0.000 0.000 0.128 24 K C 0.504 176.972 176.600 -0.221 0.000 1.288 24 K CA 2.186 57.972 56.287 -0.835 0.000 0.398 24 K CB -0.520 31.288 32.500 -1.153 0.000 0.609 24 K HN 1.024 nan 8.250 nan 0.000 0.874 25 N N 1.134 119.725 118.700 -0.183 0.000 2.346 25 N HA 0.130 4.871 4.740 0.000 0.000 0.225 25 N C -0.624 174.899 175.510 0.021 0.000 1.144 25 N CA 0.072 53.142 53.050 0.034 0.000 0.837 25 N CB -0.370 38.141 38.487 0.040 0.000 1.069 25 N HN 0.327 nan 8.380 nan 0.000 0.487 26 C N 0.399 119.720 119.300 0.036 0.000 2.802 26 C HA 0.621 5.081 4.460 0.000 0.000 0.307 26 C C 0.005 175.120 174.990 0.208 0.000 1.222 26 C CA -0.950 58.129 59.018 0.101 0.000 1.580 26 C CB 1.409 29.153 27.740 0.007 0.000 2.119 26 C HN 0.296 nan 8.230 nan 0.000 0.479 27 I N 2.421 123.173 120.570 0.303 0.000 2.406 27 I HA 0.468 4.638 4.170 0.000 0.000 0.290 27 I C -0.736 175.490 176.117 0.182 0.000 0.999 27 I CA -0.225 61.203 61.300 0.214 0.000 1.124 27 I CB 0.995 39.044 38.000 0.082 0.000 1.289 27 I HN 0.367 nan 8.210 nan 0.000 0.441 28 L N 5.236 126.569 121.223 0.184 0.000 2.317 28 L HA 0.547 4.887 4.340 0.000 0.000 0.281 28 L C -0.178 176.702 176.870 0.015 0.000 1.024 28 L CA -0.410 54.477 54.840 0.077 0.000 0.810 28 L CB 1.797 43.977 42.059 0.202 0.000 1.240 28 L HN 0.540 nan 8.230 nan 0.000 0.427 29 S N 1.903 117.410 115.700 -0.321 0.000 2.501 29 S HA 0.768 5.238 4.470 0.000 0.000 0.301 29 S C -0.883 173.332 174.600 -0.642 0.000 1.096 29 S CA -0.474 57.517 58.200 -0.350 0.000 1.063 29 S CB 1.264 64.292 63.200 -0.287 0.000 1.042 29 S HN 0.253 nan 8.310 nan 0.000 0.494 30 F N 1.259 121.147 119.950 -0.103 0.000 2.565 30 F HA 0.472 4.999 4.527 0.000 0.000 0.313 30 F C 0.236 176.095 175.800 0.099 0.000 1.091 30 F CA -0.952 57.112 58.000 0.107 0.000 0.915 30 F CB 1.745 40.984 39.000 0.397 0.000 1.208 30 F HN 0.287 nan 8.300 nan 0.000 0.453 31 K N 1.706 122.275 120.400 0.282 0.000 2.123 31 K HA 0.508 4.829 4.320 0.000 0.000 0.259 31 K C -1.786 174.932 176.600 0.196 0.000 0.960 31 K CA -0.991 55.389 56.287 0.155 0.000 0.872 31 K CB 2.277 34.807 32.500 0.050 0.000 1.079 31 K HN 0.630 nan 8.250 nan 0.000 0.440 32 Y N 1.084 121.309 120.300 -0.125 0.000 2.406 32 Y HA 0.225 4.775 4.550 0.000 0.000 0.340 32 Y C -1.387 174.345 175.900 -0.280 0.000 0.975 32 Y CA -0.502 57.363 58.100 -0.391 0.000 1.056 32 Y CB 2.073 40.092 38.460 -0.734 0.000 1.210 32 Y HN 0.535 nan 8.280 nan 0.000 0.448 33 Q N 3.592 122.808 119.800 -0.974 0.000 2.305 33 Q HA 0.452 4.792 4.340 0.000 0.000 0.271 33 Q C -0.947 174.511 176.000 -0.904 0.000 1.046 33 Q CA -0.945 54.424 55.803 -0.724 0.000 0.798 33 Q CB 2.523 31.057 28.738 -0.340 0.000 1.286 33 Q HN 0.708 nan 8.270 nan 0.000 0.435 34 S N 2.108 117.400 115.700 -0.679 0.000 2.624 34 S HA 0.383 4.853 4.470 0.000 0.000 0.263 34 S C -2.277 172.269 174.600 -0.090 0.000 1.287 34 S CA -0.836 57.117 58.200 -0.411 0.000 0.990 34 S CB 0.324 63.430 63.200 -0.156 0.000 0.950 34 S HN 0.364 nan 8.310 nan 0.000 0.561 35 P HA 0.401 nan 4.420 nan 0.000 0.288 35 P C -0.776 176.228 177.300 -0.493 0.000 1.363 35 P CA -0.290 62.677 63.100 -0.223 0.000 0.837 35 P CB -0.444 31.189 31.700 -0.112 0.000 0.981 36 N N 0.461 118.883 118.700 -0.463 0.000 2.921 36 N HA -0.118 4.622 4.740 0.000 0.000 0.248 36 N C -0.602 174.616 175.510 -0.486 0.000 1.118 36 N CA -0.070 52.801 53.050 -0.297 0.000 0.740 36 N CB -1.560 36.867 38.487 -0.100 0.000 1.091 36 N HN 0.605 nan 8.380 nan 0.000 0.553 37 H N -0.312 118.462 119.070 -0.494 0.000 2.594 37 H HA 0.223 4.779 4.556 0.000 0.000 0.304 37 H C -0.512 174.620 175.328 -0.326 0.000 1.068 37 H CA 0.053 55.921 56.048 -0.300 0.000 1.308 37 H CB 0.277 29.874 29.762 -0.275 0.000 1.409 37 H HN 0.201 nan 8.280 nan 0.000 0.460 38 W N 2.375 123.792 121.300 0.195 0.000 2.417 38 W HA 0.275 4.935 4.660 0.000 0.000 0.315 38 W C 0.328 176.996 176.519 0.249 0.000 1.045 38 W CA -0.633 56.869 57.345 0.261 0.000 1.221 38 W CB 1.467 31.066 29.460 0.231 0.000 1.309 38 W HN 0.543 nan 8.180 nan 0.000 0.453 39 E N 4.058 124.542 120.200 0.473 0.000 2.165 39 E HA 0.240 4.591 4.350 0.000 0.000 0.266 39 E C -1.083 175.745 176.600 0.379 0.000 0.889 39 E CA -1.030 55.579 56.400 0.347 0.000 0.756 39 E CB 1.031 30.838 29.700 0.178 0.000 1.131 39 E HN 0.318 nan 8.360 nan 0.000 0.411 40 F N 3.828 123.878 119.950 0.167 0.000 2.607 40 F HA 0.237 4.765 4.527 0.000 0.000 0.374 40 F C 0.278 175.999 175.800 -0.132 0.000 1.104 40 F CA 0.603 58.536 58.000 -0.112 0.000 1.296 40 F CB 1.037 39.969 39.000 -0.115 0.000 1.085 40 F HN 0.542 nan 8.300 nan 0.000 0.584 41 A N 4.277 126.515 122.820 -0.971 0.000 2.594 41 A HA 0.637 4.957 4.320 0.000 0.000 0.292 41 A C 0.283 177.414 177.584 -0.754 0.000 1.026 41 A CA 0.268 51.934 52.037 -0.618 0.000 0.983 41 A CB -0.670 18.135 19.000 -0.325 0.000 1.233 41 A HN 1.745 nan 8.150 nan 0.000 0.519 42 G N -0.210 107.736 108.800 -1.423 0.000 2.428 42 G HA2 0.285 4.245 3.960 0.000 0.000 0.681 42 G HA3 0.285 4.245 3.960 0.000 0.000 0.681 42 G C -0.989 173.599 174.900 -0.521 0.000 1.340 42 G CA -0.398 44.266 45.100 -0.727 0.000 0.915 42 G HN 0.695 nan 8.290 nan 0.000 0.645 43 K N -0.200 120.193 120.400 -0.012 0.000 2.507 43 K HA 0.574 4.894 4.320 0.000 0.000 0.252 43 K C -1.245 175.468 176.600 0.188 0.000 0.943 43 K CA -1.003 55.375 56.287 0.152 0.000 0.808 43 K CB 1.461 34.135 32.500 0.289 0.000 1.142 43 K HN 0.730 nan 8.250 nan 0.000 0.426 44 W N 4.206 125.522 121.300 0.026 0.000 2.478 44 W HA 0.432 5.092 4.660 0.001 0.000 0.318 44 W C -0.974 175.594 176.519 0.082 0.000 1.062 44 W CA -0.228 57.163 57.345 0.077 0.000 1.210 44 W CB 1.348 30.877 29.460 0.116 0.000 1.325 44 W HN 0.590 nan 8.180 nan 0.000 0.496 45 S N 3.384 118.590 115.700 -0.823 0.000 2.532 45 S HA 0.313 4.783 4.470 0.000 0.000 0.301 45 S C -1.125 172.615 174.600 -1.434 0.000 1.083 45 S CA -0.949 56.761 58.200 -0.818 0.000 1.025 45 S CB 1.805 64.771 63.200 -0.390 0.000 1.056 45 S HN 0.498 nan 8.310 nan 0.000 0.494 46 D N 1.008 120.837 120.400 -0.951 0.000 2.336 46 D HA 0.240 4.880 4.640 0.000 0.000 0.249 46 D C -0.895 175.266 176.300 -0.232 0.000 1.213 46 D CA 0.111 53.766 54.000 -0.575 0.000 0.870 46 D CB 0.389 41.160 40.800 -0.048 0.000 1.076 46 D HN 0.383 nan 8.370 nan 0.000 0.483 47 D N 4.758 125.069 120.400 -0.148 0.000 2.622 47 D HA 0.118 4.759 4.640 0.000 0.000 0.262 47 D C -0.488 175.874 176.300 0.104 0.000 1.189 47 D CA -0.308 53.667 54.000 -0.041 0.000 0.985 47 D CB -0.106 40.646 40.800 -0.080 0.000 0.994 47 D HN 0.291 nan 8.370 nan 0.000 0.513 101 I N 0.521 120.759 120.570 -0.554 0.000 2.497 101 I HA 0.303 4.473 4.170 0.000 0.000 0.284 101 I C -1.348 174.395 176.117 -0.623 0.000 1.060 101 I CA -0.356 60.683 61.300 -0.436 0.000 1.071 101 I CB 1.357 39.249 38.000 -0.180 0.000 1.216 101 I HN 0.295 nan 8.210 nan 0.000 0.442 102 Y N 3.877 124.000 120.300 -0.295 0.000 2.334 102 Y HA 0.207 4.757 4.550 0.000 0.000 0.336 102 Y C 0.926 176.431 175.900 -0.659 0.000 0.960 102 Y CA -0.675 56.925 58.100 -0.833 0.000 1.164 102 Y CB 1.887 39.519 38.460 -1.381 0.000 1.155 102 Y HN 0.435 nan 8.280 nan 0.000 0.478 103 S N 4.818 120.362 115.700 -0.261 0.000 4.120 103 S HA 0.162 4.632 4.470 0.000 0.000 0.215 103 S C -0.364 174.314 174.600 0.130 0.000 1.347 103 S CA -0.356 57.864 58.200 0.033 0.000 0.889 103 S CB -1.155 62.138 63.200 0.155 0.000 1.585 103 S HN 0.490 nan 8.310 nan 0.000 0.447 104 Y N 2.519 122.879 120.300 0.100 0.000 2.578 104 Y HA 0.196 4.746 4.550 0.001 0.000 0.339 104 Y C 0.889 176.896 175.900 0.178 0.000 1.231 104 Y CA -0.128 58.074 58.100 0.170 0.000 1.461 104 Y CB 0.449 38.955 38.460 0.077 0.000 1.323 104 Y HN 0.323 nan 8.280 nan 0.000 0.590 105 I N 4.105 124.901 120.570 0.378 0.000 2.509 105 I HA 0.478 4.649 4.170 0.000 0.000 0.293 105 I C -0.395 175.852 176.117 0.216 0.000 1.020 105 I CA -0.820 60.647 61.300 0.278 0.000 1.088 105 I CB 1.878 40.053 38.000 0.292 0.000 1.267 105 I HN 0.732 nan 8.210 nan 0.000 0.430 106 R N 4.141 124.725 120.500 0.139 0.000 2.710 106 R HA 0.476 4.817 4.340 0.000 0.000 0.270 106 R C -0.965 175.359 176.300 0.039 0.000 1.021 106 R CA -0.654 55.493 56.100 0.079 0.000 0.889 106 R CB 1.369 31.692 30.300 0.039 0.000 1.243 106 R HN 0.542 nan 8.270 nan 0.000 0.464 107 N N 0.531 119.243 118.700 0.021 0.000 2.780 107 N HA -0.130 4.610 4.740 0.000 0.000 0.247 107 N C -0.585 174.919 175.510 -0.010 0.000 1.076 107 N CA 0.602 53.649 53.050 -0.004 0.000 0.688 107 N CB -1.230 37.238 38.487 -0.032 0.000 0.957 107 N HN 0.594 nan 8.380 nan 0.000 0.551 108 L N -0.109 121.113 121.223 -0.003 0.000 2.540 108 L HA 0.114 4.454 4.340 0.000 0.000 0.276 108 L C 1.000 177.849 176.870 -0.035 0.000 1.212 108 L CA 0.734 55.550 54.840 -0.041 0.000 0.893 108 L CB 0.249 42.287 42.059 -0.035 0.000 1.138 108 L HN 0.139 nan 8.230 nan 0.000 0.491 109 R N 3.067 123.529 120.500 -0.063 0.000 2.584 109 R HA 0.558 4.898 4.340 0.000 0.000 0.276 109 R C -1.545 174.722 176.300 -0.056 0.000 1.046 109 R CA -0.453 55.625 56.100 -0.037 0.000 0.906 109 R CB 1.373 31.654 30.300 -0.031 0.000 1.215 109 R HN 0.464 nan 8.270 nan 0.000 0.449 110 L N 3.175 124.386 121.223 -0.020 0.000 2.307 110 L HA 0.506 4.847 4.340 0.000 0.000 0.282 110 L C 0.676 177.551 176.870 0.009 0.000 1.051 110 L CA -0.750 54.084 54.840 -0.010 0.000 0.804 110 L CB 1.854 43.939 42.059 0.043 0.000 1.197 110 L HN 0.873 nan 8.230 nan 0.000 0.431 111 T N -1.202 113.357 114.554 0.007 0.000 2.663 111 T HA -0.072 4.278 4.350 0.000 0.000 0.325 111 T C 1.221 175.937 174.700 0.026 0.000 1.059 111 T CA -0.044 62.064 62.100 0.014 0.000 1.039 111 T CB 0.756 69.633 68.868 0.016 0.000 0.996 111 T HN 0.574 nan 8.240 nan 0.000 0.539 112 S N 0.373 116.088 115.700 0.024 0.000 2.406 112 S HA -0.096 4.375 4.470 0.000 0.000 0.228 112 S C 1.449 176.070 174.600 0.036 0.000 1.020 112 S CA 1.326 59.544 58.200 0.029 0.000 0.965 112 S CB -0.874 62.340 63.200 0.023 0.000 0.798 112 S HN 0.921 nan 8.310 nan 0.000 0.488 113 D N 0.039 120.459 120.400 0.035 0.000 2.340 113 D HA 0.075 4.716 4.640 0.000 0.000 0.220 113 D C 0.397 176.726 176.300 0.048 0.000 1.039 113 D CA 0.160 54.183 54.000 0.038 0.000 0.866 113 D CB -0.557 40.263 40.800 0.033 0.000 0.913 113 D HN 0.467 nan 8.370 nan 0.000 0.523 114 E N -0.819 119.413 120.200 0.052 0.000 3.065 114 E HA -0.308 4.042 4.350 0.000 0.000 0.277 114 E C 1.008 177.647 176.600 0.065 0.000 1.008 114 E CA 0.778 57.219 56.400 0.068 0.000 0.864 114 E CB -1.591 28.165 29.700 0.093 0.000 1.439 114 E HN 0.549 nan 8.360 nan 0.000 0.445 115 S N -0.331 115.399 115.700 0.050 0.000 2.402 115 S HA -0.072 4.398 4.470 0.000 0.000 0.229 115 S C 1.008 175.635 174.600 0.045 0.000 1.021 115 S CA 0.652 58.880 58.200 0.047 0.000 0.974 115 S CB 0.284 63.508 63.200 0.039 0.000 0.800 115 S HN 0.251 nan 8.310 nan 0.000 0.484 116 R N -0.347 120.173 120.500 0.034 0.000 2.854 116 R HA 0.727 5.068 4.340 0.000 0.000 0.271 116 R C -1.815 174.481 176.300 -0.006 0.000 0.994 116 R CA -0.862 55.255 56.100 0.027 0.000 0.945 116 R CB 1.809 32.127 30.300 0.031 0.000 1.194 116 R HN 0.307 nan 8.270 nan 0.000 0.476 117 L N 3.367 124.576 121.223 -0.022 0.000 2.386 117 L HA 0.640 4.980 4.340 0.000 0.000 0.271 117 L C -1.019 175.853 176.870 0.004 0.000 0.993 117 L CA -0.491 54.282 54.840 -0.112 0.000 0.819 117 L CB 1.696 43.528 42.059 -0.378 0.000 1.294 117 L HN 0.664 nan 8.230 nan 0.000 0.414 118 I N 2.013 122.569 120.570 -0.023 0.000 2.797 118 I HA 1.064 5.234 4.170 0.000 0.000 0.307 118 I C -0.535 175.586 176.117 0.006 0.000 1.033 118 I CA -0.582 60.734 61.300 0.027 0.000 1.071 118 I CB 2.006 40.011 38.000 0.008 0.000 1.255 118 I HN 0.839 nan 8.210 nan 0.000 0.445 119 A N 2.491 125.335 122.820 0.039 0.000 2.540 119 A HA 0.724 5.044 4.320 0.000 0.000 0.291 119 A C -1.670 175.938 177.584 0.040 0.000 1.083 119 A CA -0.584 51.472 52.037 0.031 0.000 0.650 119 A CB 1.135 20.162 19.000 0.045 0.000 1.292 119 A HN 0.856 nan 8.150 nan 0.000 0.435 120 C N 0.804 120.130 119.300 0.042 0.000 2.417 120 C HA 0.850 5.310 4.460 0.000 0.000 0.324 120 C C 0.654 175.697 174.990 0.089 0.000 1.240 120 C CA -0.065 58.973 59.018 0.034 0.000 1.632 120 C CB 0.599 28.332 27.740 -0.012 0.000 2.241 120 C HN 1.268 nan 8.230 nan 0.000 0.499 121 A N 2.257 125.128 122.820 0.084 0.000 2.287 121 A HA 0.509 4.830 4.320 0.000 0.000 0.317 121 A C 0.438 178.057 177.584 0.059 0.000 1.220 121 A CA -0.212 51.896 52.037 0.119 0.000 0.835 121 A CB 0.401 19.482 19.000 0.135 0.000 1.180 121 A HN 0.880 nan 8.150 nan 0.000 0.500 122 D N 1.403 121.864 120.400 0.102 0.000 2.144 122 D HA -0.131 4.509 4.640 0.000 0.000 0.200 122 D C 2.336 178.649 176.300 0.022 0.000 0.978 122 D CA 2.030 56.079 54.000 0.081 0.000 0.833 122 D CB 0.005 40.910 40.800 0.175 0.000 0.961 122 D HN 0.648 nan 8.370 nan 0.000 0.470 123 S N -0.369 115.339 115.700 0.014 0.000 2.440 123 S HA -0.198 4.272 4.470 0.000 0.000 0.240 123 S C 1.401 175.837 174.600 -0.273 0.000 1.014 123 S CA 1.491 59.674 58.200 -0.029 0.000 0.980 123 S CB 0.036 63.265 63.200 0.048 0.000 0.775 123 S HN 0.049 nan 8.310 nan 0.000 0.499 124 D N 0.315 120.511 120.400 -0.340 0.000 2.520 124 D HA 0.215 4.855 4.640 0.000 0.000 0.223 124 D C -0.345 175.812 176.300 -0.238 0.000 1.186 124 D CA -0.170 53.494 54.000 -0.559 0.000 0.821 124 D CB -0.014 40.423 40.800 -0.606 0.000 1.072 124 D HN 0.332 nan 8.370 nan 0.000 0.518 125 K N 0.424 120.756 120.400 -0.112 0.000 3.177 125 K HA -0.166 4.154 4.320 0.000 0.000 0.266 125 K C -0.430 176.191 176.600 0.035 0.000 0.937 125 K CA 0.773 57.040 56.287 -0.034 0.000 0.702 125 K CB -2.080 30.409 32.500 -0.018 0.000 1.365 125 K HN 0.295 nan 8.250 nan 0.000 0.466 126 S N -0.455 115.254 115.700 0.015 0.000 2.607 126 S HA 0.619 5.090 4.470 0.000 0.000 0.303 126 S C -0.305 174.363 174.600 0.115 0.000 1.086 126 S CA -1.310 56.941 58.200 0.086 0.000 0.995 126 S CB 2.335 65.520 63.200 -0.024 0.000 1.084 126 S HN 0.249 nan 8.310 nan 0.000 0.507 127 L N 2.755 124.113 121.223 0.224 0.000 2.262 127 L HA 0.462 4.803 4.340 0.000 0.000 0.288 127 L C -1.216 175.739 176.870 0.142 0.000 1.035 127 L CA -0.744 54.205 54.840 0.182 0.000 0.820 127 L CB 0.430 42.651 42.059 0.269 0.000 1.204 127 L HN 0.757 nan 8.230 nan 0.000 0.424 128 L N 5.635 126.872 121.223 0.024 0.000 2.349 128 L HA 0.398 4.738 4.340 0.000 0.000 0.275 128 L C -0.231 176.565 176.870 -0.123 0.000 1.115 128 L CA -0.532 54.220 54.840 -0.146 0.000 0.820 128 L CB 1.472 43.387 42.059 -0.239 0.000 1.135 128 L HN 0.281 nan 8.230 nan 0.000 0.445 129 V N 3.508 123.281 119.914 -0.235 0.000 2.487 129 V HA 0.441 4.561 4.120 0.000 0.000 0.298 129 V C -0.433 175.458 176.094 -0.338 0.000 1.028 129 V CA -0.424 61.798 62.300 -0.129 0.000 0.860 129 V CB 1.520 33.365 31.823 0.037 0.000 0.991 129 V HN 0.376 nan 8.190 nan 0.000 0.427 130 F N 1.552 121.402 119.950 -0.167 0.000 2.492 130 F HA 0.544 5.072 4.527 0.000 0.000 0.327 130 F C 0.411 176.144 175.800 -0.111 0.000 1.079 130 F CA -0.710 57.175 58.000 -0.190 0.000 0.967 130 F CB 1.438 40.267 39.000 -0.286 0.000 1.169 130 F HN 0.376 nan 8.300 nan 0.000 0.472 131 D N 1.290 121.752 120.400 0.103 0.000 2.256 131 D HA 0.383 5.023 4.640 0.000 0.000 0.250 131 D C -0.817 175.537 176.300 0.090 0.000 1.093 131 D CA 0.062 54.106 54.000 0.075 0.000 0.882 131 D CB 1.849 42.679 40.800 0.049 0.000 1.185 131 D HN 0.085 nan 8.370 nan 0.000 0.437 132 V N 3.378 123.337 119.914 0.075 0.000 2.313 132 V HA 0.111 4.231 4.120 0.000 0.000 0.278 132 V C -0.195 175.950 176.094 0.085 0.000 1.017 132 V CA -0.737 61.619 62.300 0.093 0.000 0.823 132 V CB 1.420 33.309 31.823 0.111 0.000 1.010 132 V HN 0.398 nan 8.190 nan 0.000 0.443 133 D N 4.611 125.058 120.400 0.077 0.000 2.411 133 D HA 0.155 4.795 4.640 0.000 0.000 0.225 133 D C 1.051 177.381 176.300 0.049 0.000 1.156 133 D CA -0.252 53.781 54.000 0.055 0.000 0.874 133 D CB 1.154 41.979 40.800 0.042 0.000 1.034 133 D HN 0.266 nan 8.370 nan 0.000 0.502 134 K N 1.771 122.200 120.400 0.048 0.000 2.442 134 K HA -0.073 4.248 4.320 0.000 0.000 0.198 134 K C 1.343 177.952 176.600 0.015 0.000 1.042 134 K CA 0.929 57.237 56.287 0.036 0.000 0.958 134 K CB 0.210 32.734 32.500 0.040 0.000 0.766 134 K HN 0.569 nan 8.250 nan 0.000 0.474 135 T N -3.894 110.668 114.554 0.014 0.000 3.038 135 T HA 0.075 4.426 4.350 0.000 0.000 0.244 135 T C 1.138 175.839 174.700 0.001 0.000 1.016 135 T CA -0.073 62.031 62.100 0.006 0.000 1.098 135 T CB 0.008 68.882 68.868 0.009 0.000 0.954 135 T HN 0.005 nan 8.240 nan 0.000 0.469 136 S N 0.812 116.515 115.700 0.006 0.000 2.569 136 S HA 0.144 4.614 4.470 0.000 0.000 0.274 136 S C 1.280 175.871 174.600 -0.015 0.000 1.353 136 S CA -0.288 57.914 58.200 0.003 0.000 1.023 136 S CB 0.656 63.863 63.200 0.013 0.000 0.876 136 S HN 0.473 nan 8.310 nan 0.000 0.540 137 K N 1.475 121.867 120.400 -0.012 0.000 2.025 137 K HA -0.039 4.282 4.320 0.000 0.000 0.207 137 K C 0.468 177.027 176.600 -0.070 0.000 1.049 137 K CA 0.902 57.173 56.287 -0.027 0.000 0.933 137 K CB -0.156 32.346 32.500 0.002 0.000 0.714 137 K HN 0.501 nan 8.250 nan 0.000 0.438 138 N N 0.501 119.178 118.700 -0.039 0.000 2.439 138 N HA 0.047 4.788 4.740 0.000 0.000 0.249 138 N C 0.412 175.911 175.510 -0.018 0.000 1.003 138 N CA -0.047 52.974 53.050 -0.050 0.000 0.942 138 N CB 1.522 40.014 38.487 0.009 0.000 1.115 138 N HN -0.232 nan 8.380 nan 0.000 0.505 139 V N 3.476 123.367 119.914 -0.039 0.000 2.591 139 V HA 0.062 4.182 4.120 0.000 0.000 0.249 139 V C 0.994 177.133 176.094 0.075 0.000 1.053 139 V CA 0.886 63.199 62.300 0.022 0.000 1.068 139 V CB -0.233 31.602 31.823 0.020 0.000 0.689 139 V HN 0.571 nan 8.190 nan 0.000 0.462 140 L N 1.211 122.476 121.223 0.071 0.000 2.282 140 L HA 0.455 4.795 4.340 0.000 0.000 0.288 140 L C -0.664 176.319 176.870 0.188 0.000 1.033 140 L CA -0.430 54.459 54.840 0.082 0.000 0.807 140 L CB 1.425 43.411 42.059 -0.121 0.000 1.209 140 L HN 0.119 nan 8.230 nan 0.000 0.423 141 K N 4.056 124.586 120.400 0.216 0.000 2.507 141 K HA 0.353 4.673 4.320 0.000 0.000 0.253 141 K C -0.779 175.882 176.600 0.101 0.000 0.969 141 K CA -0.570 55.826 56.287 0.182 0.000 0.908 141 K CB 1.712 34.272 32.500 0.100 0.000 1.127 141 K HN 0.247 nan 8.250 nan 0.000 0.437 142 L N 3.251 124.463 121.223 -0.019 0.000 2.615 142 L HA 0.049 4.389 4.340 0.000 0.000 0.271 142 L C 0.264 176.974 176.870 -0.266 0.000 1.183 142 L CA 1.163 55.673 54.840 -0.550 0.000 0.933 142 L CB 0.079 41.859 42.059 -0.465 0.000 1.199 142 L HN 0.658 nan 8.230 nan 0.000 0.487 143 R N 3.378 123.698 120.500 -0.299 0.000 2.394 143 R HA 0.295 4.635 4.340 0.000 0.000 0.220 143 R C -0.234 175.949 176.300 -0.196 0.000 0.887 143 R CA -0.077 55.923 56.100 -0.168 0.000 1.034 143 R CB 0.706 30.949 30.300 -0.095 0.000 1.179 143 R HN 0.544 nan 8.270 nan 0.000 0.561 144 K N 0.596 120.832 120.400 -0.273 0.000 2.508 144 K HA 0.448 4.768 4.320 0.000 0.000 0.260 144 K C -0.883 175.507 176.600 -0.350 0.000 0.949 144 K CA -0.803 55.285 56.287 -0.331 0.000 0.834 144 K CB 2.847 35.132 32.500 -0.359 0.000 1.365 144 K HN -0.181 nan 8.250 nan 0.000 0.437 145 R N 2.127 122.378 120.500 -0.414 0.000 2.521 145 R HA 0.272 4.613 4.340 0.000 0.000 0.295 145 R C -1.285 174.801 176.300 -0.357 0.000 1.183 145 R CA -0.517 55.415 56.100 -0.280 0.000 0.957 145 R CB 0.689 30.892 30.300 -0.162 0.000 1.171 145 R HN 0.446 nan 8.270 nan 0.000 0.494 146 F N 2.418 122.306 119.950 -0.103 0.000 2.413 146 F HA 0.231 4.758 4.527 0.001 0.000 0.359 146 F C 0.738 176.371 175.800 -0.279 0.000 1.122 146 F CA -0.340 57.547 58.000 -0.189 0.000 1.160 146 F CB 0.658 39.569 39.000 -0.149 0.000 1.146 146 F HN 0.275 nan 8.300 nan 0.000 0.514 147 C N 4.149 123.301 119.300 -0.247 0.000 2.398 147 C HA 0.634 5.095 4.460 0.000 0.000 0.364 147 C C 0.025 174.607 174.990 -0.681 0.000 1.219 147 C CA -0.808 58.052 59.018 -0.265 0.000 2.312 147 C CB 0.091 27.738 27.740 -0.155 0.000 2.428 147 C HN 0.663 nan 8.230 nan 0.000 0.564 148 F N 0.015 119.735 119.950 -0.383 0.000 2.640 148 F HA 0.384 4.911 4.527 0.000 0.000 0.324 148 F C 1.374 177.026 175.800 -0.246 0.000 1.077 148 F CA -0.602 57.091 58.000 -0.512 0.000 0.965 148 F CB 1.485 40.151 39.000 -0.558 0.000 1.351 148 F HN 0.618 nan 8.300 nan 0.000 0.487 149 S N -0.662 115.045 115.700 0.013 0.000 2.377 149 S HA 0.134 4.605 4.470 0.000 0.000 0.223 149 S C 0.357 174.927 174.600 -0.051 0.000 1.030 149 S CA 0.480 58.676 58.200 -0.005 0.000 0.970 149 S CB -0.135 63.074 63.200 0.016 0.000 0.830 149 S HN 0.330 nan 8.310 nan 0.000 0.473 150 K N 2.018 122.390 120.400 -0.045 0.000 2.221 150 K HA 0.397 4.717 4.320 0.000 0.000 0.243 150 K C -0.323 176.265 176.600 -0.021 0.000 0.968 150 K CA -0.720 55.526 56.287 -0.067 0.000 0.846 150 K CB 1.507 33.959 32.500 -0.080 0.000 1.141 150 K HN 0.472 nan 8.250 nan 0.000 0.434 151 R N 0.599 121.102 120.500 0.005 0.000 2.438 151 R HA 0.292 4.633 4.340 0.000 0.000 0.287 151 R C -2.382 173.870 176.300 -0.079 0.000 1.077 151 R CA -1.418 54.665 56.100 -0.028 0.000 1.034 151 R CB -0.285 30.020 30.300 0.009 0.000 0.993 151 R HN 0.133 nan 8.270 nan 0.000 0.459 152 P HA -0.052 nan 4.420 nan 0.000 0.266 152 P C -0.718 176.507 177.300 -0.125 0.000 1.193 152 P CA -0.007 62.954 63.100 -0.232 0.000 0.770 152 P CB 0.589 32.108 31.700 -0.302 0.000 0.836 153 N N 0.601 119.229 118.700 -0.119 0.000 2.474 153 N HA 0.191 4.932 4.740 0.000 0.000 0.224 153 N C -0.380 175.065 175.510 -0.107 0.000 1.092 153 N CA 0.047 53.040 53.050 -0.095 0.000 0.844 153 N CB 0.558 38.999 38.487 -0.078 0.000 1.381 153 N HN 0.421 nan 8.380 nan 0.000 0.458 154 A N 1.134 123.875 122.820 -0.132 0.000 2.539 154 A HA 0.693 5.013 4.320 0.000 0.000 0.296 154 A C -1.078 176.405 177.584 -0.167 0.000 1.073 154 A CA -0.713 51.236 52.037 -0.148 0.000 0.700 154 A CB 1.228 20.126 19.000 -0.170 0.000 1.296 154 A HN 0.258 nan 8.150 nan 0.000 0.405 155 I N -2.059 118.409 120.570 -0.169 0.000 3.095 155 I HA 0.909 5.079 4.170 0.000 0.000 0.310 155 I C -0.707 175.304 176.117 -0.177 0.000 1.196 155 I CA -0.722 60.480 61.300 -0.163 0.000 0.985 155 I CB 2.170 40.092 38.000 -0.129 0.000 1.250 155 I HN 0.606 nan 8.210 nan 0.000 0.446 156 S N 2.826 118.429 115.700 -0.162 0.000 2.533 156 S HA 0.697 5.167 4.470 0.000 0.000 0.271 156 S C -1.045 173.482 174.600 -0.122 0.000 1.143 156 S CA -0.516 57.595 58.200 -0.149 0.000 0.891 156 S CB 1.481 64.568 63.200 -0.189 0.000 1.105 156 S HN 0.538 nan 8.310 nan 0.000 0.468 157 I N 3.551 124.068 120.570 -0.089 0.000 2.472 157 I HA 0.569 4.739 4.170 0.000 0.000 0.290 157 I C 0.898 176.957 176.117 -0.096 0.000 1.016 157 I CA -0.240 61.013 61.300 -0.078 0.000 1.348 157 I CB 1.165 39.138 38.000 -0.045 0.000 1.417 157 I HN 0.718 nan 8.210 nan 0.000 0.521 158 A N 3.951 126.707 122.820 -0.107 0.000 2.327 158 A HA 0.277 4.598 4.320 0.000 0.000 0.255 158 A C 1.148 178.702 177.584 -0.049 0.000 1.099 158 A CA -0.224 51.737 52.037 -0.127 0.000 0.801 158 A CB 0.179 19.107 19.000 -0.121 0.000 1.062 158 A HN 0.777 nan 8.150 nan 0.000 0.496 159 E N 0.502 120.686 120.200 -0.026 0.000 2.118 159 E HA -0.191 4.159 4.350 0.000 0.000 0.195 159 E C 1.411 178.024 176.600 0.021 0.000 0.992 159 E CA 1.813 58.219 56.400 0.011 0.000 0.804 159 E CB -0.291 29.430 29.700 0.037 0.000 0.741 159 E HN 0.805 nan 8.360 nan 0.000 0.458 160 D N -0.172 120.248 120.400 0.033 0.000 2.351 160 D HA -0.195 4.445 4.640 0.000 0.000 0.216 160 D C 0.336 176.649 176.300 0.022 0.000 0.968 160 D CA 1.188 55.209 54.000 0.035 0.000 0.899 160 D CB -0.193 40.637 40.800 0.050 0.000 0.907 160 D HN 0.078 nan 8.370 nan 0.000 0.514 161 D N -2.134 118.272 120.400 0.011 0.000 3.076 161 D HA -0.191 4.449 4.640 0.000 0.000 0.218 161 D C 0.634 176.938 176.300 0.006 0.000 1.156 161 D CA 1.633 55.637 54.000 0.007 0.000 0.921 161 D CB -1.547 39.261 40.800 0.013 0.000 1.113 161 D HN 0.388 nan 8.370 nan 0.000 0.418 162 T N -2.363 112.194 114.554 0.006 0.000 2.992 162 T HA 0.188 4.539 4.350 0.000 0.000 0.255 162 T C 0.165 174.859 174.700 -0.011 0.000 0.938 162 T CA 0.880 62.983 62.100 0.004 0.000 0.895 162 T CB 0.396 69.274 68.868 0.016 0.000 1.221 162 T HN 0.090 nan 8.240 nan 0.000 0.512 163 T N 2.178 116.730 114.554 -0.004 0.000 2.767 163 T HA 0.643 4.993 4.350 0.000 0.000 0.284 163 T C -0.713 173.962 174.700 -0.041 0.000 0.973 163 T CA -0.291 61.805 62.100 -0.006 0.000 0.996 163 T CB 1.614 70.514 68.868 0.053 0.000 0.927 163 T HN -0.008 nan 8.240 nan 0.000 0.456 164 V N 5.278 125.158 119.914 -0.055 0.000 2.398 164 V HA 0.394 4.514 4.120 0.000 0.000 0.286 164 V C -0.161 175.899 176.094 -0.057 0.000 1.026 164 V CA -0.971 61.286 62.300 -0.071 0.000 0.868 164 V CB 1.463 33.236 31.823 -0.084 0.000 0.982 164 V HN 0.718 nan 8.190 nan 0.000 0.443 165 I N 6.206 126.719 120.570 -0.095 0.000 2.312 165 I HA 0.374 4.545 4.170 0.000 0.000 0.291 165 I C -0.180 175.875 176.117 -0.103 0.000 1.031 165 I CA -0.371 60.875 61.300 -0.089 0.000 1.293 165 I CB 1.000 38.905 38.000 -0.158 0.000 1.403 165 I HN 0.395 nan 8.210 nan 0.000 0.484 166 I N 5.823 126.349 120.570 -0.074 0.000 2.339 166 I HA 0.474 4.645 4.170 0.000 0.000 0.290 166 I C 0.487 176.539 176.117 -0.108 0.000 0.994 166 I CA -0.193 61.007 61.300 -0.166 0.000 1.191 166 I CB 1.596 39.361 38.000 -0.391 0.000 1.343 166 I HN 0.616 nan 8.210 nan 0.000 0.458 167 A N 5.051 127.788 122.820 -0.139 0.000 2.271 167 A HA 0.654 4.974 4.320 0.000 0.000 0.317 167 A C -0.541 176.988 177.584 -0.092 0.000 1.245 167 A CA -0.602 51.371 52.037 -0.107 0.000 0.857 167 A CB 0.273 19.187 19.000 -0.143 0.000 1.175 167 A HN 0.725 nan 8.150 nan 0.000 0.512 168 D N 1.448 121.839 120.400 -0.015 0.000 2.437 168 D HA 0.162 4.802 4.640 0.000 0.000 0.259 168 D C 0.872 177.211 176.300 0.066 0.000 1.118 168 D CA -0.678 53.334 54.000 0.020 0.000 1.017 168 D CB 0.819 41.677 40.800 0.097 0.000 1.120 168 D HN 0.378 nan 8.370 nan 0.000 0.541 169 K N -0.632 119.841 120.400 0.121 0.000 2.211 169 K HA -0.125 4.195 4.320 0.000 0.000 0.204 169 K C 1.048 177.748 176.600 0.167 0.000 1.047 169 K CA 1.088 57.460 56.287 0.142 0.000 0.935 169 K CB -0.201 32.429 32.500 0.217 0.000 0.728 169 K HN 0.368 nan 8.250 nan 0.000 0.452 170 F N -0.741 119.222 119.950 0.022 0.000 2.765 170 F HA 0.230 4.757 4.527 0.000 0.000 0.302 170 F C 1.475 177.302 175.800 0.044 0.000 1.111 170 F CA 0.645 58.670 58.000 0.041 0.000 1.359 170 F CB 1.130 40.170 39.000 0.068 0.000 1.097 170 F HN 0.276 nan 8.300 nan 0.000 0.577 171 G N -0.490 108.403 108.800 0.155 0.000 2.184 171 G HA2 -0.193 3.767 3.960 0.000 0.000 0.206 171 G HA3 -0.193 3.767 3.960 0.000 0.000 0.206 171 G C -0.158 174.788 174.900 0.077 0.000 0.995 171 G CA -0.308 44.844 45.100 0.086 0.000 0.651 171 G HN 0.220 nan 8.290 nan 0.000 0.511 172 D N 0.117 120.568 120.400 0.085 0.000 2.253 172 D HA 0.577 5.217 4.640 0.000 0.000 0.249 172 D C 0.063 176.282 176.300 -0.134 0.000 1.049 172 D CA -0.086 53.885 54.000 -0.048 0.000 0.929 172 D CB 2.336 43.092 40.800 -0.073 0.000 1.176 172 D HN 0.114 nan 8.370 nan 0.000 0.437 173 V N 2.110 121.856 119.914 -0.280 0.000 2.487 173 V HA 0.312 4.433 4.120 0.000 0.000 0.298 173 V C -0.931 174.964 176.094 -0.331 0.000 1.028 173 V CA -0.723 61.459 62.300 -0.197 0.000 0.860 173 V CB 0.848 32.611 31.823 -0.100 0.000 0.991 173 V HN 0.394 nan 8.190 nan 0.000 0.427 174 Y N 1.627 121.975 120.300 0.081 0.000 2.587 174 Y HA 0.717 5.268 4.550 0.001 0.000 0.337 174 Y C 0.634 176.619 175.900 0.142 0.000 1.065 174 Y CA -0.798 57.416 58.100 0.189 0.000 1.126 174 Y CB 2.138 40.840 38.460 0.403 0.000 1.279 174 Y HN 0.649 nan 8.280 nan 0.000 0.489 175 S N 1.888 117.793 115.700 0.343 0.000 2.532 175 S HA 0.823 5.293 4.470 0.000 0.000 0.301 175 S C -1.343 173.386 174.600 0.216 0.000 1.083 175 S CA -0.625 57.707 58.200 0.221 0.000 1.025 175 S CB 1.497 64.820 63.200 0.204 0.000 1.056 175 S HN 0.477 nan 8.310 nan 0.000 0.494 176 I N 1.989 122.610 120.570 0.086 0.000 2.569 176 I HA 0.381 4.551 4.170 0.000 0.000 0.290 176 I C -1.223 174.815 176.117 -0.132 0.000 1.088 176 I CA -0.365 60.903 61.300 -0.055 0.000 1.047 176 I CB 2.112 39.992 38.000 -0.201 0.000 1.237 176 I HN 0.881 nan 8.210 nan 0.000 0.421 177 D N 5.914 126.233 120.400 -0.135 0.000 2.313 177 D HA 0.271 4.911 4.640 0.000 0.000 0.239 177 D C 1.379 177.572 176.300 -0.179 0.000 1.142 177 D CA -0.390 53.552 54.000 -0.096 0.000 0.847 177 D CB 0.836 41.629 40.800 -0.012 0.000 1.082 177 D HN 0.512 nan 8.370 nan 0.000 0.480 178 I N 1.131 121.613 120.570 -0.147 0.000 2.830 178 I HA -0.079 4.091 4.170 0.000 0.000 0.263 178 I C 0.901 177.108 176.117 0.150 0.000 1.230 178 I CA 0.398 61.656 61.300 -0.069 0.000 1.480 178 I CB -0.176 37.818 38.000 -0.010 0.000 1.095 178 I HN 0.123 nan 8.210 nan 0.000 0.455 179 N N 1.948 120.701 118.700 0.088 0.000 2.309 179 N HA -0.071 4.670 4.740 0.000 0.000 0.182 179 N C 1.210 176.804 175.510 0.140 0.000 1.018 179 N CA 1.073 54.184 53.050 0.102 0.000 0.876 179 N CB -0.252 38.270 38.487 0.059 0.000 0.972 179 N HN 0.649 nan 8.380 nan 0.000 0.434 180 S N 0.290 116.094 115.700 0.173 0.000 2.600 180 S HA 0.290 4.760 4.470 0.000 0.000 0.265 180 S C 0.383 175.139 174.600 0.260 0.000 1.325 180 S CA -0.680 57.631 58.200 0.185 0.000 1.002 180 S CB 0.724 64.018 63.200 0.157 0.000 0.921 180 S HN 0.083 nan 8.310 nan 0.000 0.554 181 I N 2.141 122.800 120.570 0.147 0.000 2.416 181 I HA 0.269 4.439 4.170 0.000 0.000 0.288 181 I C -2.136 174.014 176.117 0.055 0.000 1.051 181 I CA -2.239 59.092 61.300 0.052 0.000 1.375 181 I CB 0.510 38.517 38.000 0.013 0.000 1.407 181 I HN 0.474 nan 8.210 nan 0.000 0.516 182 P HA -0.016 nan 4.420 nan 0.000 0.258 182 P C -0.773 176.491 177.300 -0.061 0.000 1.187 182 P CA 0.193 63.140 63.100 -0.255 0.000 0.767 182 P CB 0.166 31.509 31.700 -0.595 0.000 0.770 183 E N 2.838 123.069 120.200 0.051 0.000 2.290 183 E HA -0.017 4.333 4.350 0.000 0.000 0.277 183 E C 0.981 177.589 176.600 0.013 0.000 1.035 183 E CA -0.142 56.279 56.400 0.036 0.000 0.873 183 E CB 0.578 30.313 29.700 0.058 0.000 1.029 183 E HN 0.478 nan 8.360 nan 0.000 0.419 184 E N 2.576 122.771 120.200 -0.008 0.000 2.070 184 E HA -0.179 4.171 4.350 0.000 0.000 0.197 184 E C 0.015 176.619 176.600 0.007 0.000 1.004 184 E CA 1.246 57.641 56.400 -0.009 0.000 0.805 184 E CB 0.143 29.838 29.700 -0.009 0.000 0.744 184 E HN 0.295 nan 8.360 nan 0.000 0.451 185 K N 0.862 121.271 120.400 0.014 0.000 2.235 185 K HA 0.203 4.524 4.320 0.000 0.000 0.266 185 K C -0.644 175.986 176.600 0.050 0.000 0.980 185 K CA -0.664 55.639 56.287 0.027 0.000 0.849 185 K CB 1.250 33.755 32.500 0.007 0.000 1.098 185 K HN -0.094 nan 8.250 nan 0.000 0.445 186 F N 2.816 122.696 119.950 -0.118 0.000 2.467 186 F HA 0.080 4.607 4.527 0.000 0.000 0.362 186 F C 0.163 175.899 175.800 -0.107 0.000 1.090 186 F CA -0.011 57.889 58.000 -0.166 0.000 1.202 186 F CB 0.526 39.353 39.000 -0.289 0.000 1.113 186 F HN 0.449 nan 8.300 nan 0.000 0.541 187 T N 3.530 117.655 114.554 -0.716 0.000 3.305 187 T HA 0.460 4.810 4.350 0.000 0.000 0.348 187 T C -1.083 173.265 174.700 -0.587 0.000 1.394 187 T CA -0.779 61.023 62.100 -0.497 0.000 1.549 187 T CB 0.054 68.781 68.868 -0.234 0.000 0.962 187 T HN 0.682 nan 8.240 nan 0.000 0.609 188 Q N -0.185 119.182 119.800 -0.722 0.000 2.438 188 Q HA 0.535 4.875 4.340 0.000 0.000 0.272 188 Q C -1.438 174.550 176.000 -0.021 0.000 0.994 188 Q CA -1.136 54.471 55.803 -0.326 0.000 0.887 188 Q CB 1.544 30.115 28.738 -0.278 0.000 1.432 188 Q HN 0.131 nan 8.270 nan 0.000 0.392 189 E N 1.834 122.074 120.200 0.067 0.000 2.373 189 E HA 0.301 4.651 4.350 0.000 0.000 0.263 189 E C -2.162 174.522 176.600 0.140 0.000 1.073 189 E CA -1.643 54.839 56.400 0.137 0.000 0.894 189 E CB 0.287 30.020 29.700 0.054 0.000 1.008 189 E HN 0.446 nan 8.360 nan 0.000 0.420 190 P HA 0.041 nan 4.420 nan 0.000 0.268 190 P C 0.622 177.844 177.300 -0.130 0.000 1.208 190 P CA 0.221 63.085 63.100 -0.394 0.000 0.777 190 P CB 0.630 32.098 31.700 -0.387 0.000 0.875 191 I N 0.981 121.482 120.570 -0.116 0.000 2.703 191 I HA 0.012 4.182 4.170 0.000 0.000 0.259 191 I C 0.588 176.705 176.117 -0.001 0.000 1.151 191 I CA 0.727 62.026 61.300 -0.002 0.000 1.470 191 I CB 0.198 38.234 38.000 0.061 0.000 1.112 191 I HN 0.213 nan 8.210 nan 0.000 0.437 192 L N -2.190 119.009 121.223 -0.040 0.000 2.933 192 L HA 0.764 5.104 4.340 0.000 0.000 0.271 192 L C -1.051 175.812 176.870 -0.010 0.000 1.071 192 L CA -0.370 54.464 54.840 -0.010 0.000 0.938 192 L CB 0.993 43.054 42.059 0.003 0.000 1.534 192 L HN -0.051 nan 8.230 nan 0.000 0.396 193 G N -0.956 107.881 108.800 0.061 0.000 2.667 193 G HA2 0.575 4.536 3.960 0.000 0.000 0.294 193 G HA3 0.575 4.536 3.960 0.000 0.000 0.294 193 G C -1.988 173.050 174.900 0.231 0.000 1.467 193 G CA -0.550 44.626 45.100 0.126 0.000 0.852 193 G HN 0.971 nan 8.290 nan 0.000 0.521 194 H N -0.358 118.734 119.070 0.036 0.000 2.710 194 H HA 0.442 4.998 4.556 0.000 0.000 0.361 194 H C 0.119 175.490 175.328 0.073 0.000 1.175 194 H CA -0.854 55.238 56.048 0.073 0.000 1.206 194 H CB 2.922 32.736 29.762 0.087 0.000 1.750 194 H HN 0.196 nan 8.280 nan 0.000 0.553 195 V N 0.710 120.742 119.914 0.196 0.000 3.650 195 V HA -0.057 4.063 4.120 0.000 0.000 0.271 195 V C 1.073 177.233 176.094 0.110 0.000 1.281 195 V CA 0.499 62.877 62.300 0.131 0.000 1.120 195 V CB 0.224 32.101 31.823 0.090 0.000 0.856 195 V HN 0.660 nan 8.190 nan 0.000 0.443 196 S N -0.172 115.622 115.700 0.157 0.000 2.738 196 S HA 0.528 4.999 4.470 0.000 0.000 0.284 196 S C -0.138 174.487 174.600 0.040 0.000 1.146 196 S CA -0.549 57.709 58.200 0.097 0.000 0.997 196 S CB 1.361 64.650 63.200 0.148 0.000 1.081 196 S HN 0.240 nan 8.310 nan 0.000 0.553 197 M N 2.225 121.811 119.600 -0.023 0.000 2.200 197 M HA 0.301 4.782 4.480 0.000 0.000 0.355 197 M C -1.395 174.865 176.300 -0.068 0.000 1.283 197 M CA -0.690 54.571 55.300 -0.066 0.000 1.124 197 M CB 0.117 32.656 32.600 -0.103 0.000 1.625 197 M HN 0.606 nan 8.290 nan 0.000 0.463 198 L N 4.924 126.089 121.223 -0.097 0.000 2.349 198 L HA 0.236 4.576 4.340 0.000 0.000 0.275 198 L C 0.984 177.783 176.870 -0.119 0.000 1.115 198 L CA 0.686 55.428 54.840 -0.163 0.000 0.820 198 L CB 1.179 43.123 42.059 -0.192 0.000 1.135 198 L HN 0.850 nan 8.230 nan 0.000 0.445 199 T N 0.671 115.153 114.554 -0.120 0.000 2.978 199 T HA 0.165 4.515 4.350 0.000 0.000 0.248 199 T C -0.428 174.220 174.700 -0.087 0.000 1.018 199 T CA 0.258 62.313 62.100 -0.075 0.000 1.026 199 T CB 0.179 69.031 68.868 -0.027 0.000 1.032 199 T HN 0.580 nan 8.240 nan 0.000 0.485 200 D N -0.005 120.320 120.400 -0.125 0.000 2.706 200 D HA 0.396 5.036 4.640 0.000 0.000 0.227 200 D C -1.657 174.514 176.300 -0.216 0.000 1.233 200 D CA -0.326 53.582 54.000 -0.153 0.000 0.768 200 D CB 1.979 42.740 40.800 -0.064 0.000 1.490 200 D HN 0.022 nan 8.370 nan 0.000 0.458 201 V N 1.198 120.903 119.914 -0.349 0.000 2.709 201 V HA 0.685 4.806 4.120 0.000 0.000 0.308 201 V C -0.755 174.988 176.094 -0.585 0.000 1.062 201 V CA -0.697 61.397 62.300 -0.344 0.000 0.901 201 V CB 2.210 33.873 31.823 -0.266 0.000 1.003 201 V HN 0.593 nan 8.190 nan 0.000 0.425 202 H N 3.486 122.457 119.070 -0.165 0.000 2.782 202 H HA 0.518 5.074 4.556 0.000 0.000 0.347 202 H C -0.957 174.253 175.328 -0.197 0.000 1.038 202 H CA -0.506 55.442 56.048 -0.167 0.000 1.255 202 H CB 2.510 32.169 29.762 -0.171 0.000 1.623 202 H HN 0.558 nan 8.280 nan 0.000 0.525 203 L N 3.779 124.947 121.223 -0.092 0.000 2.417 203 L HA 0.228 4.568 4.340 0.000 0.000 0.268 203 L C -0.104 176.720 176.870 -0.075 0.000 1.158 203 L CA 0.107 54.865 54.840 -0.138 0.000 0.819 203 L CB 0.491 42.428 42.059 -0.202 0.000 1.112 203 L HN 0.416 nan 8.230 nan 0.000 0.458 204 I N 2.420 122.956 120.570 -0.056 0.000 3.066 204 I HA 0.387 4.557 4.170 0.000 0.000 0.307 204 I C -1.117 175.100 176.117 0.167 0.000 1.366 204 I CA -0.748 60.539 61.300 -0.021 0.000 0.972 204 I CB 2.462 40.299 38.000 -0.271 0.000 1.307 204 I HN 0.533 nan 8.210 nan 0.000 0.470 205 K N 2.342 122.921 120.400 0.298 0.000 2.535 205 K HA 0.343 4.663 4.320 0.000 0.000 0.251 205 K C -1.261 175.660 176.600 0.535 0.000 0.942 205 K CA -0.637 55.885 56.287 0.392 0.000 0.798 205 K CB 2.021 34.645 32.500 0.206 0.000 1.267 205 K HN 0.646 nan 8.250 nan 0.000 0.434 206 D N 0.887 121.689 120.400 0.670 0.000 2.433 206 D HA 0.033 4.674 4.640 0.000 0.000 0.255 206 D C 0.925 177.397 176.300 0.287 0.000 1.226 206 D CA -0.229 54.108 54.000 0.561 0.000 1.015 206 D CB 0.702 41.873 40.800 0.619 0.000 1.091 206 D HN 0.409 nan 8.370 nan 0.000 0.527 207 S N -0.461 115.380 115.700 0.235 0.000 2.387 207 S HA -0.236 4.235 4.470 0.000 0.000 0.230 207 S C 0.950 175.588 174.600 0.063 0.000 1.035 207 S CA 1.282 59.545 58.200 0.105 0.000 1.014 207 S CB -0.516 62.746 63.200 0.104 0.000 0.836 207 S HN 0.539 nan 8.310 nan 0.000 0.466 208 D N 1.467 121.900 120.400 0.056 0.000 2.352 208 D HA 0.254 4.894 4.640 0.000 0.000 0.232 208 D C 1.499 177.662 176.300 -0.229 0.000 1.055 208 D CA 0.820 54.756 54.000 -0.106 0.000 0.891 208 D CB -0.429 40.264 40.800 -0.179 0.000 0.897 208 D HN 0.639 nan 8.370 nan 0.000 0.529 209 G N 0.751 109.511 108.800 -0.067 0.000 2.159 209 G HA2 -0.267 3.693 3.960 0.000 0.000 0.256 209 G HA3 -0.267 3.693 3.960 0.000 0.000 0.256 209 G C 0.155 175.054 174.900 -0.001 0.000 0.977 209 G CA -0.263 44.817 45.100 -0.034 0.000 0.652 209 G HN 0.396 nan 8.290 nan 0.000 0.531 210 H N 1.250 120.410 119.070 0.150 0.000 2.803 210 H HA 0.331 4.887 4.556 0.000 0.000 0.330 210 H C 0.956 176.309 175.328 0.041 0.000 1.057 210 H CA 0.403 56.494 56.048 0.071 0.000 1.458 210 H CB 0.539 30.363 29.762 0.103 0.000 1.470 210 H HN 0.556 nan 8.280 nan 0.000 0.560 211 Q N 2.635 122.456 119.800 0.036 0.000 2.235 211 Q HA 0.423 4.763 4.340 0.000 0.000 0.250 211 Q C -0.732 175.068 176.000 -0.334 0.000 0.909 211 Q CA -0.210 55.605 55.803 0.020 0.000 0.910 211 Q CB 1.229 30.073 28.738 0.177 0.000 1.223 211 Q HN 0.385 nan 8.270 nan 0.000 0.432 212 F N 1.287 121.260 119.950 0.039 0.000 2.551 212 F HA 0.494 5.022 4.527 0.000 0.000 0.316 212 F C -0.249 175.452 175.800 -0.165 0.000 1.089 212 F CA -1.071 56.871 58.000 -0.096 0.000 0.915 212 F CB 1.425 40.299 39.000 -0.209 0.000 1.186 212 F HN 0.427 nan 8.300 nan 0.000 0.456 213 I N 4.398 124.970 120.570 0.004 0.000 2.354 213 I HA 0.557 4.727 4.170 0.000 0.000 0.292 213 I C -1.227 174.808 176.117 -0.137 0.000 0.989 213 I CA -0.477 60.764 61.300 -0.098 0.000 1.188 213 I CB 0.784 38.723 38.000 -0.102 0.000 1.342 213 I HN 0.502 nan 8.210 nan 0.000 0.457 214 I N 7.213 127.676 120.570 -0.178 0.000 2.339 214 I HA 0.328 4.499 4.170 0.000 0.000 0.290 214 I C -0.106 175.922 176.117 -0.147 0.000 0.994 214 I CA -0.341 60.835 61.300 -0.206 0.000 1.191 214 I CB 1.752 39.592 38.000 -0.267 0.000 1.343 214 I HN 0.594 nan 8.210 nan 0.000 0.458 215 T N 1.676 116.147 114.554 -0.138 0.000 2.863 215 T HA 0.680 5.030 4.350 0.000 0.000 0.285 215 T C -0.262 174.373 174.700 -0.109 0.000 1.009 215 T CA -0.819 61.196 62.100 -0.142 0.000 0.989 215 T CB 1.770 70.535 68.868 -0.171 0.000 1.004 215 T HN 0.563 nan 8.240 nan 0.000 0.455 216 S N 1.267 116.884 115.700 -0.137 0.000 2.607 216 S HA 0.883 5.353 4.470 0.000 0.000 0.303 216 S C -1.291 173.249 174.600 -0.100 0.000 1.086 216 S CA -0.834 57.315 58.200 -0.085 0.000 0.995 216 S CB 1.683 64.822 63.200 -0.101 0.000 1.084 216 S HN 1.028 nan 8.310 nan 0.000 0.507 217 D N -0.687 119.710 120.400 -0.004 0.000 2.610 217 D HA 0.349 4.989 4.640 0.000 0.000 0.271 217 D C 0.505 176.838 176.300 0.054 0.000 1.174 217 D CA -1.050 52.959 54.000 0.016 0.000 0.949 217 D CB 0.899 41.769 40.800 0.117 0.000 1.430 217 D HN 0.447 nan 8.370 nan 0.000 0.467 218 R N -0.770 119.760 120.500 0.051 0.000 2.237 218 R HA -0.040 4.300 4.340 0.000 0.000 0.219 218 R C -0.229 176.123 176.300 0.086 0.000 1.080 218 R CA 0.820 56.960 56.100 0.067 0.000 0.995 218 R CB -0.036 30.252 30.300 -0.019 0.000 0.875 218 R HN 0.425 nan 8.270 nan 0.000 0.462 219 D N 0.743 121.171 120.400 0.047 0.000 2.587 219 D HA 0.029 4.669 4.640 0.000 0.000 0.233 219 D C -0.455 175.673 176.300 -0.286 0.000 1.213 219 D CA 0.142 54.111 54.000 -0.051 0.000 0.827 219 D CB 0.586 41.391 40.800 0.009 0.000 1.006 219 D HN 0.178 nan 8.370 nan 0.000 0.490 220 E N -1.310 118.796 120.200 -0.157 0.000 3.927 220 E HA -0.215 4.136 4.350 0.000 0.000 0.330 220 E C -0.342 176.124 176.600 -0.224 0.000 0.751 220 E CA 0.790 57.075 56.400 -0.193 0.000 1.254 220 E CB -2.023 27.585 29.700 -0.153 0.000 1.643 220 E HN 0.580 nan 8.360 nan 0.000 0.430 221 H N -0.154 118.948 119.070 0.054 0.000 2.525 221 H HA 0.552 5.109 4.556 0.000 0.000 0.339 221 H C 0.132 175.471 175.328 0.019 0.000 1.109 221 H CA -0.255 55.854 56.048 0.101 0.000 1.352 221 H CB 0.929 30.866 29.762 0.291 0.000 1.461 221 H HN 0.011 nan 8.280 nan 0.000 0.533 222 I N 2.888 123.499 120.570 0.068 0.000 2.448 222 I HA 0.175 4.345 4.170 0.000 0.000 0.281 222 I C -0.501 175.525 176.117 -0.152 0.000 1.027 222 I CA -0.544 60.684 61.300 -0.120 0.000 1.111 222 I CB 1.133 38.914 38.000 -0.365 0.000 1.236 222 I HN 0.443 nan 8.210 nan 0.000 0.452 223 K N 7.476 127.774 120.400 -0.171 0.000 2.159 223 K HA 0.673 4.993 4.320 0.000 0.000 0.266 223 K C -1.136 175.197 176.600 -0.445 0.000 0.975 223 K CA -0.392 55.564 56.287 -0.551 0.000 0.865 223 K CB 1.271 33.329 32.500 -0.737 0.000 1.087 223 K HN 0.543 nan 8.250 nan 0.000 0.446 224 I N 3.350 123.616 120.570 -0.506 0.000 2.382 224 I HA 0.228 4.398 4.170 0.000 0.000 0.286 224 I C -0.674 175.285 176.117 -0.265 0.000 1.002 224 I CA -0.646 60.455 61.300 -0.332 0.000 1.135 224 I CB 1.929 39.756 38.000 -0.288 0.000 1.288 224 I HN 0.560 nan 8.210 nan 0.000 0.448 225 S N 3.494 119.100 115.700 -0.157 0.000 2.568 225 S HA 0.486 4.957 4.470 0.000 0.000 0.302 225 S C -0.536 174.038 174.600 -0.043 0.000 1.082 225 S CA -0.736 57.400 58.200 -0.107 0.000 1.009 225 S CB 1.180 64.310 63.200 -0.117 0.000 1.069 225 S HN 0.487 nan 8.310 nan 0.000 0.500 226 H N 0.645 119.662 119.070 -0.089 0.000 2.790 226 H HA 0.296 4.852 4.556 0.000 0.000 0.358 226 H C -0.902 174.309 175.328 -0.194 0.000 1.103 226 H CA 0.868 56.747 56.048 -0.281 0.000 1.426 226 H CB 0.245 29.784 29.762 -0.372 0.000 1.424 226 H HN 0.568 nan 8.280 nan 0.000 0.599 227 Y N 4.023 124.192 120.300 -0.219 0.000 2.421 227 Y HA 0.275 4.825 4.550 0.000 0.000 0.339 227 Y C -2.267 173.558 175.900 -0.126 0.000 0.996 227 Y CA -2.656 55.357 58.100 -0.145 0.000 1.046 227 Y CB 2.088 40.480 38.460 -0.114 0.000 1.226 227 Y HN 0.469 nan 8.280 nan 0.000 0.445 228 P HA 0.009 nan 4.420 nan 0.000 0.249 228 P C -0.564 176.463 177.300 -0.456 0.000 1.229 228 P CA 0.636 63.090 63.100 -1.078 0.000 0.788 228 P CB 0.258 31.456 31.700 -0.838 0.000 1.072 229 Q N -0.520 119.059 119.800 -0.368 0.000 3.107 229 Q HA 0.051 4.391 4.340 0.000 0.000 0.268 229 Q C 0.687 176.353 176.000 -0.558 0.000 1.382 229 Q CA 0.108 55.602 55.803 -0.515 0.000 0.927 229 Q CB -1.521 26.800 28.738 -0.695 0.000 1.755 229 Q HN 0.170 nan 8.270 nan 0.000 0.545 230 C N 0.112 119.252 119.300 -0.266 0.000 2.472 230 C HA -0.065 4.395 4.460 0.000 0.000 0.278 230 C C 1.572 176.508 174.990 -0.090 0.000 1.447 230 C CA -0.150 58.793 59.018 -0.124 0.000 1.773 230 C CB -1.433 26.307 27.740 0.001 0.000 1.793 230 C HN 0.867 nan 8.230 nan 0.000 0.544 231 F N -0.064 119.867 119.950 -0.030 0.000 2.771 231 F HA 0.348 4.876 4.527 0.000 0.000 0.299 231 F C 0.492 176.282 175.800 -0.016 0.000 1.177 231 F CA 0.083 58.067 58.000 -0.026 0.000 1.450 231 F CB -0.812 38.168 39.000 -0.033 0.000 1.114 231 F HN 0.055 nan 8.300 nan 0.000 0.587 232 I N 1.948 122.306 120.570 -0.353 0.000 2.390 232 I HA 0.239 4.410 4.170 0.000 0.000 0.283 232 I C -0.659 175.427 176.117 -0.052 0.000 1.016 232 I CA -0.999 60.188 61.300 -0.188 0.000 1.151 232 I CB 1.559 39.355 38.000 -0.340 0.000 1.293 232 I HN -0.268 nan 8.210 nan 0.000 0.458 233 V N 5.688 125.577 119.914 -0.042 0.000 2.470 233 V HA -0.037 4.084 4.120 0.000 0.000 0.276 233 V C 0.933 176.997 176.094 -0.050 0.000 1.040 233 V CA 0.237 62.462 62.300 -0.125 0.000 1.008 233 V CB 1.258 32.965 31.823 -0.194 0.000 0.990 233 V HN 0.786 nan 8.190 nan 0.000 0.477 234 D N 4.160 124.515 120.400 -0.075 0.000 2.106 234 D HA -0.011 4.630 4.640 0.000 0.000 0.203 234 D C 0.860 177.121 176.300 -0.064 0.000 0.977 234 D CA 1.303 55.296 54.000 -0.011 0.000 0.844 234 D CB 0.300 41.075 40.800 -0.040 0.000 1.002 234 D HN 0.619 nan 8.370 nan 0.000 0.461 235 K N -2.027 118.250 120.400 -0.205 0.000 2.670 235 K HA 0.219 4.540 4.320 0.000 0.000 0.289 235 K C -1.800 174.536 176.600 -0.440 0.000 1.045 235 K CA -0.771 55.419 56.287 -0.162 0.000 0.834 235 K CB 0.079 32.562 32.500 -0.029 0.000 1.531 235 K HN 0.101 nan 8.250 nan 0.000 0.376 236 W N 0.750 121.867 121.300 -0.305 0.000 2.781 236 W HA 0.610 5.270 4.660 0.000 0.000 0.345 236 W C -0.462 175.630 176.519 -0.712 0.000 1.085 236 W CA -0.807 56.189 57.345 -0.583 0.000 1.198 236 W CB 1.026 29.952 29.460 -0.890 0.000 1.423 236 W HN 0.254 nan 8.180 nan 0.000 0.532 237 L N 2.548 123.440 121.223 -0.551 0.000 2.272 237 L HA 0.520 4.860 4.340 0.000 0.000 0.289 237 L C -0.948 175.604 176.870 -0.531 0.000 1.032 237 L CA -0.605 53.823 54.840 -0.688 0.000 0.810 237 L CB 0.365 41.579 42.059 -1.409 0.000 1.205 237 L HN 0.293 nan 8.230 nan 0.000 0.422 238 F N 1.242 121.273 119.950 0.135 0.000 2.458 238 F HA 0.649 5.176 4.527 0.000 0.000 0.336 238 F C 0.948 176.993 175.800 0.409 0.000 1.114 238 F CA -0.106 58.025 58.000 0.219 0.000 0.987 238 F CB 2.122 41.216 39.000 0.157 0.000 1.130 238 F HN 0.620 nan 8.300 nan 0.000 0.458 239 G N 0.951 110.029 108.800 0.464 0.000 3.758 239 G HA2 -0.101 3.859 3.960 0.000 0.000 0.206 239 G HA3 -0.101 3.859 3.960 0.000 0.000 0.206 239 G C -0.674 174.176 174.900 -0.084 0.000 0.946 239 G CA -0.609 44.650 45.100 0.264 0.000 0.885 239 G HN 0.580 nan 8.290 nan 0.000 0.392 240 H N 1.287 120.173 119.070 -0.306 0.000 2.886 240 H HA 0.460 5.016 4.556 0.000 0.000 0.329 240 H C 1.186 176.416 175.328 -0.162 0.000 1.044 240 H CA 0.857 56.681 56.048 -0.374 0.000 1.456 240 H CB 1.542 31.113 29.762 -0.317 0.000 1.464 240 H HN 0.172 nan 8.280 nan 0.000 0.573 241 K N 1.924 122.283 120.400 -0.069 0.000 2.379 241 K HA 0.083 4.403 4.320 0.000 0.000 0.194 241 K C -0.039 176.217 176.600 -0.573 0.000 1.031 241 K CA 0.400 56.508 56.287 -0.297 0.000 1.037 241 K CB 0.470 32.755 32.500 -0.357 0.000 0.824 241 K HN 0.608 nan 8.250 nan 0.000 0.516 242 H N -1.108 117.977 119.070 0.024 0.000 2.907 242 H HA 0.146 4.702 4.556 0.001 0.000 0.361 242 H C -0.376 174.921 175.328 -0.051 0.000 1.194 242 H CA -1.369 54.672 56.048 -0.013 0.000 1.152 242 H CB 0.751 30.446 29.762 -0.110 0.000 1.867 242 H HN -0.093 nan 8.280 nan 0.000 0.561 243 F N 0.529 120.557 119.950 0.130 0.000 2.628 243 F HA 0.224 4.751 4.527 0.000 0.000 0.362 243 F C 0.478 176.279 175.800 0.001 0.000 1.148 243 F CA -0.759 57.255 58.000 0.024 0.000 1.352 243 F CB -0.023 38.987 39.000 0.015 0.000 1.081 243 F HN 0.125 nan 8.300 nan 0.000 0.605 244 V N 2.648 122.541 119.914 -0.035 0.000 2.435 244 V HA 0.494 4.614 4.120 0.000 0.000 0.290 244 V C 0.393 176.504 176.094 0.029 0.000 1.030 244 V CA 0.265 62.449 62.300 -0.194 0.000 0.881 244 V CB 1.346 32.839 31.823 -0.550 0.000 0.983 244 V HN 1.195 nan 8.190 nan 0.000 0.445 245 S N 3.638 119.364 115.700 0.043 0.000 2.514 245 S HA 0.317 4.787 4.470 0.000 0.000 0.223 245 S C 0.770 175.393 174.600 0.039 0.000 1.046 245 S CA 0.464 58.732 58.200 0.113 0.000 0.914 245 S CB 0.190 63.495 63.200 0.175 0.000 0.807 245 S HN 1.269 nan 8.310 nan 0.000 0.497 246 S N -0.172 115.540 115.700 0.021 0.000 2.546 246 S HA 0.729 5.200 4.470 0.000 0.000 0.272 246 S C -1.591 173.041 174.600 0.053 0.000 1.140 246 S CA -0.781 57.443 58.200 0.040 0.000 0.920 246 S CB 1.142 64.357 63.200 0.026 0.000 1.083 246 S HN 0.395 nan 8.310 nan 0.000 0.476 247 I N 3.216 123.838 120.570 0.086 0.000 2.608 247 I HA 0.600 4.770 4.170 0.000 0.000 0.295 247 I C -0.477 175.594 176.117 -0.076 0.000 1.049 247 I CA -0.744 60.573 61.300 0.030 0.000 1.063 247 I CB 2.052 40.055 38.000 0.005 0.000 1.248 247 I HN 0.872 nan 8.210 nan 0.000 0.424 248 C N 3.724 122.961 119.300 -0.105 0.000 2.698 248 C HA 0.745 5.205 4.460 0.000 0.000 0.309 248 C C -0.324 174.574 174.990 -0.153 0.000 1.186 248 C CA -0.926 57.977 59.018 -0.191 0.000 1.474 248 C CB 0.220 27.933 27.740 -0.045 0.000 2.020 248 C HN 0.845 nan 8.230 nan 0.000 0.474 249 C N 3.414 122.585 119.300 -0.214 0.000 2.330 249 C HA 0.867 5.327 4.460 0.000 0.000 0.344 249 C C 1.234 176.221 174.990 -0.004 0.000 1.273 249 C CA 0.547 59.506 59.018 -0.098 0.000 1.879 249 C CB 0.247 27.892 27.740 -0.159 0.000 2.376 249 C HN 1.266 nan 8.230 nan 0.000 0.534 250 G N 2.120 110.958 108.800 0.064 0.000 2.857 250 G HA2 0.593 4.554 3.960 0.000 0.000 0.217 250 G HA3 0.593 4.554 3.960 0.000 0.000 0.217 250 G C -0.983 173.943 174.900 0.043 0.000 1.357 250 G CA -0.461 44.670 45.100 0.052 0.000 1.033 250 G HN 0.605 nan 8.290 nan 0.000 0.571 251 K N -0.025 120.383 120.400 0.012 0.000 2.144 251 K HA 0.399 4.720 4.320 0.000 0.000 0.270 251 K C -0.279 176.290 176.600 -0.053 0.000 1.005 251 K CA -0.061 56.208 56.287 -0.030 0.000 0.932 251 K CB 1.006 33.485 32.500 -0.035 0.000 1.021 251 K HN 0.521 nan 8.250 nan 0.000 0.462 252 D N 2.276 122.584 120.400 -0.154 0.000 2.735 252 D HA -0.255 4.385 4.640 0.000 0.000 0.235 252 D C -1.059 175.162 176.300 -0.131 0.000 1.175 252 D CA 0.972 54.843 54.000 -0.215 0.000 0.683 252 D CB -1.187 39.572 40.800 -0.068 0.000 1.008 252 D HN 0.730 nan 8.370 nan 0.000 0.416 253 Y N -3.783 116.467 120.300 -0.082 0.000 4.604 253 Y HA -0.344 4.206 4.550 0.000 0.000 0.230 253 Y C 0.850 176.765 175.900 0.025 0.000 1.066 253 Y CA 0.343 58.272 58.100 -0.284 0.000 1.990 253 Y CB -1.599 36.456 38.460 -0.674 0.000 1.619 253 Y HN 0.404 nan 8.280 nan 0.000 0.649 254 L N 1.099 122.447 121.223 0.209 0.000 2.367 254 L HA 0.633 4.973 4.340 0.000 0.000 0.275 254 L C -0.367 176.692 176.870 0.315 0.000 1.129 254 L CA -0.490 54.489 54.840 0.230 0.000 0.839 254 L CB 0.896 43.031 42.059 0.126 0.000 1.133 254 L HN 0.189 nan 8.230 nan 0.000 0.453 255 L N 4.884 126.329 121.223 0.370 0.000 2.381 255 L HA 0.643 4.984 4.340 0.000 0.000 0.268 255 L C -1.514 175.584 176.870 0.380 0.000 0.997 255 L CA -0.366 54.676 54.840 0.337 0.000 0.818 255 L CB 1.907 44.172 42.059 0.342 0.000 1.310 255 L HN 0.573 nan 8.230 nan 0.000 0.416 256 L N 3.254 124.632 121.223 0.258 0.000 2.362 256 L HA 0.774 5.114 4.340 0.000 0.000 0.275 256 L C -0.554 176.479 176.870 0.272 0.000 0.998 256 L CA 0.061 55.048 54.840 0.244 0.000 0.820 256 L CB 2.012 44.139 42.059 0.113 0.000 1.270 256 L HN 0.737 nan 8.230 nan 0.000 0.415 257 S N 2.202 118.148 115.700 0.410 0.000 2.569 257 S HA 1.037 5.507 4.470 0.000 0.000 0.280 257 S C -0.796 174.051 174.600 0.411 0.000 1.111 257 S CA -0.266 58.172 58.200 0.397 0.000 0.887 257 S CB 2.296 65.822 63.200 0.542 0.000 1.095 257 S HN 0.949 nan 8.310 nan 0.000 0.476 258 A N 0.486 123.472 122.820 0.275 0.000 2.588 258 A HA 1.067 5.388 4.320 0.000 0.000 0.290 258 A C 0.177 177.830 177.584 0.116 0.000 1.136 258 A CA -0.283 51.899 52.037 0.241 0.000 0.681 258 A CB 0.801 19.788 19.000 -0.022 0.000 1.282 258 A HN 2.320 nan 8.150 nan 0.000 0.421 259 G N -1.030 107.796 108.800 0.043 0.000 2.579 259 G HA2 0.479 4.439 3.960 0.000 0.000 0.080 259 G HA3 0.479 4.439 3.960 0.000 0.000 0.080 259 G C 0.931 175.610 174.900 -0.368 0.000 1.040 259 G CA 0.712 45.695 45.100 -0.196 0.000 1.118 259 G HN 1.826 nan 8.290 nan 0.000 0.485 260 G N 0.275 108.443 108.800 -1.053 0.000 2.498 260 G HA2 0.203 4.163 3.960 0.000 0.000 0.219 260 G HA3 0.203 4.163 3.960 0.000 0.000 0.219 260 G C 0.426 175.111 174.900 -0.359 0.000 1.119 260 G CA 1.450 46.039 45.100 -0.852 0.000 0.766 260 G HN 0.564 nan 8.290 nan 0.000 0.552 261 D N -0.785 119.577 120.400 -0.064 0.000 2.363 261 D HA 0.252 4.892 4.640 0.000 0.000 0.240 261 D C 0.729 177.046 176.300 0.028 0.000 1.236 261 D CA -0.040 54.028 54.000 0.114 0.000 0.927 261 D CB 0.755 41.749 40.800 0.323 0.000 1.150 261 D HN -0.134 nan 8.370 nan 0.000 0.458 262 D N -0.699 119.665 120.400 -0.059 0.000 2.349 262 D HA 0.062 4.702 4.640 0.000 0.000 0.215 262 D C -0.504 175.587 176.300 -0.349 0.000 1.016 262 D CA 0.586 54.421 54.000 -0.275 0.000 0.870 262 D CB 0.280 40.954 40.800 -0.210 0.000 0.917 262 D HN 0.201 nan 8.370 nan 0.000 0.524 263 K N -0.504 119.873 120.400 -0.037 0.000 2.477 263 K HA 0.466 4.787 4.320 0.000 0.000 0.255 263 K C -1.105 175.524 176.600 0.048 0.000 0.952 263 K CA -1.022 55.222 56.287 -0.071 0.000 0.826 263 K CB 2.281 34.515 32.500 -0.443 0.000 1.331 263 K HN -0.237 nan 8.250 nan 0.000 0.437 264 I N 1.818 122.399 120.570 0.020 0.000 2.396 264 I HA 0.264 4.434 4.170 0.000 0.000 0.292 264 I C -0.766 175.245 176.117 -0.178 0.000 0.999 264 I CA -0.144 61.133 61.300 -0.038 0.000 1.310 264 I CB 0.239 38.151 38.000 -0.147 0.000 1.404 264 I HN 0.392 nan 8.210 nan 0.000 0.496 265 F N 4.759 124.645 119.950 -0.106 0.000 2.421 265 F HA 0.709 5.237 4.527 0.000 0.000 0.337 265 F C 0.402 175.996 175.800 -0.343 0.000 1.105 265 F CA -0.541 57.271 58.000 -0.314 0.000 1.049 265 F CB 1.440 40.236 39.000 -0.341 0.000 1.139 265 F HN 0.449 nan 8.300 nan 0.000 0.479 266 A N 3.708 126.294 122.820 -0.391 0.000 2.331 266 A HA 0.795 5.116 4.320 0.000 0.000 0.320 266 A C -1.901 175.466 177.584 -0.362 0.000 1.138 266 A CA -0.539 51.356 52.037 -0.237 0.000 0.790 266 A CB 0.484 19.428 19.000 -0.094 0.000 1.206 266 A HN 0.797 nan 8.150 nan 0.000 0.470 267 W N 0.467 121.856 121.300 0.148 0.000 2.950 267 W HA 0.512 5.172 4.660 0.000 0.000 0.340 267 W C -0.561 176.038 176.519 0.133 0.000 1.139 267 W CA -0.536 56.897 57.345 0.146 0.000 1.188 267 W CB 1.270 30.831 29.460 0.169 0.000 1.426 267 W HN 0.614 nan 8.180 nan 0.000 0.531 268 D N 2.329 122.928 120.400 0.331 0.000 2.317 268 D HA 0.069 4.709 4.640 0.000 0.000 0.234 268 D C 0.794 177.197 176.300 0.171 0.000 1.112 268 D CA -0.553 53.557 54.000 0.184 0.000 0.840 268 D CB 0.832 41.670 40.800 0.063 0.000 1.078 268 D HN 0.709 nan 8.370 nan 0.000 0.486 269 W N 4.554 125.906 121.300 0.088 0.000 2.770 269 W HA 0.083 4.744 4.660 0.001 0.000 0.256 269 W C 1.192 177.589 176.519 -0.204 0.000 1.291 269 W CA -0.313 56.998 57.345 -0.057 0.000 1.396 269 W CB -0.140 29.264 29.460 -0.093 0.000 1.114 269 W HN 0.341 nan 8.180 nan 0.000 0.637 270 K N 1.162 121.063 120.400 -0.832 0.000 2.007 270 K HA -0.101 4.219 4.320 0.000 0.000 0.206 270 K C 2.217 178.564 176.600 -0.421 0.000 1.047 270 K CA 2.267 58.006 56.287 -0.914 0.000 0.937 270 K CB -0.364 31.224 32.500 -1.521 0.000 0.718 270 K HN -0.152 nan 8.250 nan 0.000 0.438 271 T N -0.662 113.712 114.554 -0.300 0.000 2.788 271 T HA -0.054 4.296 4.350 0.000 0.000 0.268 271 T C 1.157 175.845 174.700 -0.021 0.000 1.044 271 T CA 1.438 63.464 62.100 -0.124 0.000 1.139 271 T CB -0.360 68.470 68.868 -0.062 0.000 0.867 271 T HN 0.649 nan 8.240 nan 0.000 0.454 272 G N 1.438 110.256 108.800 0.030 0.000 2.184 272 G HA2 -0.292 3.668 3.960 0.000 0.000 0.264 272 G HA3 -0.292 3.668 3.960 0.000 0.000 0.264 272 G C 0.194 175.240 174.900 0.244 0.000 0.975 272 G CA 0.559 45.727 45.100 0.113 0.000 0.642 272 G HN 0.623 nan 8.290 nan 0.000 0.536 273 K N 0.575 121.103 120.400 0.215 0.000 2.249 273 K HA 0.318 4.639 4.320 0.000 0.000 0.280 273 K C 0.152 176.948 176.600 0.326 0.000 1.033 273 K CA -0.556 55.872 56.287 0.236 0.000 0.946 273 K CB 0.238 32.813 32.500 0.125 0.000 1.005 273 K HN 0.099 nan 8.250 nan 0.000 0.469 274 N N 5.055 123.923 118.700 0.279 0.000 2.402 274 N HA 0.021 4.762 4.740 0.000 0.000 0.259 274 N C 0.794 176.264 175.510 -0.067 0.000 1.167 274 N CA 0.114 53.155 53.050 -0.015 0.000 0.949 274 N CB 0.188 38.575 38.487 -0.166 0.000 1.212 274 N HN 0.630 nan 8.380 nan 0.000 0.493 275 L N 1.530 122.712 121.223 -0.068 0.000 2.083 275 L HA -0.053 4.288 4.340 0.000 0.000 0.209 275 L C 0.897 177.714 176.870 -0.088 0.000 1.083 275 L CA 0.762 55.576 54.840 -0.043 0.000 0.752 275 L CB -0.595 41.458 42.059 -0.011 0.000 0.899 275 L HN 0.708 nan 8.230 nan 0.000 0.433 276 S N -1.888 113.712 115.700 -0.166 0.000 2.688 276 S HA 0.380 4.850 4.470 0.000 0.000 0.266 276 S C -0.655 173.777 174.600 -0.280 0.000 1.061 276 S CA -0.441 57.656 58.200 -0.172 0.000 0.844 276 S CB 1.314 64.457 63.200 -0.095 0.000 1.103 276 S HN 0.111 nan 8.310 nan 0.000 0.471 277 T N -0.645 113.736 114.554 -0.289 0.000 2.909 277 T HA 0.737 5.087 4.350 0.000 0.000 0.299 277 T C -1.328 173.255 174.700 -0.196 0.000 1.073 277 T CA -0.645 61.201 62.100 -0.423 0.000 0.999 277 T CB 1.433 69.861 68.868 -0.734 0.000 1.098 277 T HN 1.125 nan 8.240 nan 0.000 0.477 278 F N 2.482 122.266 119.950 -0.276 0.000 2.427 278 F HA 0.449 4.976 4.527 0.000 0.000 0.348 278 F C -0.339 175.414 175.800 -0.078 0.000 1.125 278 F CA -0.850 57.074 58.000 -0.127 0.000 0.989 278 F CB 1.126 40.096 39.000 -0.051 0.000 1.165 278 F HN 0.668 nan 8.300 nan 0.000 0.442 279 D N 5.481 125.506 120.400 -0.625 0.000 2.295 279 D HA 0.040 4.680 4.640 0.000 0.000 0.248 279 D C -0.061 175.966 176.300 -0.455 0.000 1.154 279 D CA 0.026 53.757 54.000 -0.448 0.000 0.857 279 D CB 0.713 41.288 40.800 -0.374 0.000 1.117 279 D HN 0.660 nan 8.370 nan 0.000 0.468 280 Y N 2.422 122.676 120.300 -0.077 0.000 2.584 280 Y HA 0.292 4.842 4.550 0.000 0.000 0.254 280 Y C 1.342 177.295 175.900 0.088 0.000 1.177 280 Y CA -0.678 57.501 58.100 0.133 0.000 1.216 280 Y CB -0.392 38.345 38.460 0.461 0.000 1.172 280 Y HN 0.226 nan 8.280 nan 0.000 0.529 281 N N 1.776 120.322 118.700 -0.257 0.000 2.120 281 N HA -0.190 4.551 4.740 0.000 0.000 0.188 281 N C 1.606 177.078 175.510 -0.064 0.000 1.024 281 N CA 1.848 54.802 53.050 -0.160 0.000 0.852 281 N CB -0.149 38.279 38.487 -0.099 0.000 1.003 281 N HN 0.529 nan 8.380 nan 0.000 0.424 282 S N -0.376 115.296 115.700 -0.046 0.000 2.720 282 S HA 0.112 4.582 4.470 0.000 0.000 0.222 282 S C 1.742 176.364 174.600 0.038 0.000 0.958 282 S CA -0.014 58.177 58.200 -0.015 0.000 0.943 282 S CB -0.155 63.028 63.200 -0.028 0.000 0.779 282 S HN 0.292 nan 8.310 nan 0.000 0.526 283 L N -0.372 120.904 121.223 0.087 0.000 2.515 283 L HA 0.315 4.655 4.340 0.000 0.000 0.202 283 L C 1.794 178.769 176.870 0.174 0.000 1.056 283 L CA 0.153 55.082 54.840 0.148 0.000 0.847 283 L CB -0.322 41.857 42.059 0.200 0.000 1.131 283 L HN 0.311 nan 8.230 nan 0.000 0.484 284 I N -1.861 118.774 120.570 0.108 0.000 3.428 284 I HA -0.014 4.157 4.170 0.000 0.000 0.286 284 I C 2.139 178.242 176.117 -0.024 0.000 1.287 284 I CA 0.821 62.156 61.300 0.058 0.000 1.396 284 I CB -0.872 37.063 38.000 -0.108 0.000 1.062 284 I HN 0.110 nan 8.210 nan 0.000 0.471 285 K N 1.778 122.128 120.400 -0.084 0.000 2.034 285 K HA -0.171 4.149 4.320 0.000 0.000 0.214 285 K C -0.411 176.142 176.600 -0.078 0.000 1.051 285 K CA 2.278 58.496 56.287 -0.115 0.000 0.931 285 K CB -1.177 31.282 32.500 -0.069 0.000 0.715 285 K HN 0.304 nan 8.250 nan 0.000 0.446 286 P HA -0.136 nan 4.420 nan 0.000 0.221 286 P C 0.394 177.544 177.300 -0.251 0.000 1.145 286 P CA 1.288 64.278 63.100 -0.183 0.000 0.795 286 P CB -0.042 31.486 31.700 -0.288 0.000 0.775 287 Y N -1.313 118.940 120.300 -0.077 0.000 2.523 287 Y HA 0.117 4.667 4.550 0.000 0.000 0.279 287 Y C 1.326 177.195 175.900 -0.051 0.000 1.139 287 Y CA -0.262 57.809 58.100 -0.047 0.000 1.296 287 Y CB -0.549 37.889 38.460 -0.036 0.000 1.045 287 Y HN -0.160 nan 8.280 nan 0.000 0.538 288 L N 2.081 123.282 121.223 -0.037 0.000 2.456 288 L HA 0.062 4.402 4.340 0.000 0.000 0.272 288 L C 0.006 176.949 176.870 0.121 0.000 1.189 288 L CA -0.133 54.622 54.840 -0.140 0.000 0.846 288 L CB 0.237 42.119 42.059 -0.295 0.000 1.111 288 L HN 0.320 nan 8.230 nan 0.000 0.475 289 N N -0.226 118.716 118.700 0.404 0.000 3.283 289 N HA 0.222 4.962 4.740 0.000 0.000 0.338 289 N C -0.331 175.300 175.510 0.201 0.000 1.517 289 N CA -0.749 52.440 53.050 0.231 0.000 0.733 289 N CB 0.290 38.874 38.487 0.161 0.000 1.797 289 N HN 0.489 nan 8.380 nan 0.000 0.637 290 D N -1.812 118.639 120.400 0.084 0.000 2.319 290 D HA -0.039 4.602 4.640 0.000 0.000 0.230 290 D C 0.599 176.895 176.300 -0.007 0.000 1.094 290 D CA 0.327 54.356 54.000 0.049 0.000 0.856 290 D CB -0.051 40.766 40.800 0.028 0.000 0.915 290 D HN 0.683 nan 8.370 nan 0.000 0.517 291 Q N -0.306 119.444 119.800 -0.082 0.000 2.392 291 Q HA -0.013 4.327 4.340 0.000 0.000 0.203 291 Q C 0.766 176.602 176.000 -0.273 0.000 0.917 291 Q CA 0.296 55.965 55.803 -0.224 0.000 0.939 291 Q CB 0.213 28.729 28.738 -0.369 0.000 1.063 291 Q HN 0.411 nan 8.270 nan 0.000 0.516 292 H N -0.499 118.603 119.070 0.054 0.000 2.529 292 H HA 0.159 4.715 4.556 0.000 0.000 0.277 292 H C -0.170 175.211 175.328 0.088 0.000 1.004 292 H CA 0.015 56.126 56.048 0.105 0.000 1.167 292 H CB 0.355 30.212 29.762 0.158 0.000 1.445 292 H HN 0.171 nan 8.280 nan 0.000 0.554 293 L N 1.913 123.208 121.223 0.120 0.000 2.369 293 L HA 0.255 4.596 4.340 0.000 0.000 0.279 293 L C 0.411 177.317 176.870 0.060 0.000 1.108 293 L CA -0.469 54.421 54.840 0.084 0.000 0.852 293 L CB 0.571 42.661 42.059 0.052 0.000 1.169 293 L HN 0.108 nan 8.230 nan 0.000 0.452 294 A N 6.362 129.220 122.820 0.064 0.000 2.288 294 A HA 0.702 5.022 4.320 0.000 0.000 0.320 294 A C -2.110 175.495 177.584 0.034 0.000 1.217 294 A CA -1.564 50.502 52.037 0.047 0.000 0.840 294 A CB 0.273 19.305 19.000 0.052 0.000 1.179 294 A HN 0.498 nan 8.150 nan 0.000 0.504 295 P HA 0.009 nan 4.420 nan 0.000 0.275 295 P C -1.745 175.567 177.300 0.020 0.000 1.212 295 P CA 0.021 63.133 63.100 0.020 0.000 0.793 295 P CB -0.662 31.048 31.700 0.017 0.000 0.820 306 I N 4.094 124.719 120.570 0.093 0.000 2.792 306 I HA 0.032 4.203 4.170 0.000 0.000 0.284 306 I C 0.040 176.230 176.117 0.122 0.000 1.166 306 I CA 0.919 62.311 61.300 0.153 0.000 1.375 306 I CB -0.158 37.949 38.000 0.179 0.000 1.421 306 I HN 0.478 nan 8.210 nan 0.000 0.544 307 E N 7.555 127.863 120.200 0.180 0.000 2.255 307 E HA 0.446 4.797 4.350 0.000 0.000 0.256 307 E C -1.216 175.547 176.600 0.272 0.000 0.887 307 E CA -0.564 55.888 56.400 0.087 0.000 0.782 307 E CB 1.686 31.431 29.700 0.075 0.000 1.214 307 E HN 0.420 nan 8.360 nan 0.000 0.417 308 F N 0.854 120.897 119.950 0.156 0.000 2.629 308 F HA 0.921 5.449 4.527 0.000 0.000 0.316 308 F C -1.107 174.815 175.800 0.203 0.000 1.081 308 F CA -1.227 56.917 58.000 0.240 0.000 0.954 308 F CB 1.399 40.492 39.000 0.155 0.000 1.337 308 F HN 0.303 nan 8.300 nan 0.000 0.474 309 A N 1.337 124.429 122.820 0.453 0.000 2.488 309 A HA 0.661 4.982 4.320 0.000 0.000 0.298 309 A C -1.380 176.352 177.584 0.247 0.000 1.044 309 A CA -0.896 51.315 52.037 0.289 0.000 0.693 309 A CB 1.250 20.471 19.000 0.369 0.000 1.272 309 A HN 0.828 nan 8.150 nan 0.000 0.402 310 V N 1.954 121.955 119.914 0.146 0.000 2.673 310 V HA 0.167 4.287 4.120 0.000 0.000 0.303 310 V C 1.528 177.564 176.094 -0.097 0.000 1.046 310 V CA 1.237 63.530 62.300 -0.011 0.000 1.126 310 V CB 1.394 33.156 31.823 -0.103 0.000 0.934 310 V HN 1.112 nan 8.190 nan 0.000 0.487 311 S N 2.886 118.367 115.700 -0.366 0.000 2.497 311 S HA 0.219 4.690 4.470 0.000 0.000 0.221 311 S C 0.444 174.837 174.600 -0.345 0.000 1.037 311 S CA 0.208 58.148 58.200 -0.433 0.000 0.920 311 S CB 0.056 62.733 63.200 -0.872 0.000 0.800 311 S HN 0.754 nan 8.310 nan 0.000 0.505 312 K N 0.430 120.615 120.400 -0.358 0.000 2.583 312 K HA 0.496 4.817 4.320 0.000 0.000 0.260 312 K C -2.089 174.514 176.600 0.005 0.000 0.931 312 K CA -0.367 55.863 56.287 -0.095 0.000 0.849 312 K CB 1.261 33.787 32.500 0.044 0.000 1.347 312 K HN 0.215 nan 8.250 nan 0.000 0.425 313 I N 5.346 125.945 120.570 0.049 0.000 2.533 313 I HA 0.653 4.823 4.170 0.000 0.000 0.290 313 I C -1.490 174.678 176.117 0.084 0.000 1.056 313 I CA -0.928 60.420 61.300 0.080 0.000 1.057 313 I CB 1.039 39.047 38.000 0.012 0.000 1.240 313 I HN 0.806 nan 8.210 nan 0.000 0.423 314 I N 6.729 127.356 120.570 0.095 0.000 2.994 314 I HA 0.423 4.593 4.170 0.000 0.000 0.306 314 I C -1.510 174.715 176.117 0.179 0.000 1.195 314 I CA -0.648 60.727 61.300 0.125 0.000 1.001 314 I CB 1.993 40.084 38.000 0.152 0.000 1.244 314 I HN 0.458 nan 8.210 nan 0.000 0.437 315 K N 3.371 123.890 120.400 0.198 0.000 2.207 315 K HA 0.390 4.710 4.320 0.000 0.000 0.255 315 K C -0.606 176.144 176.600 0.250 0.000 0.941 315 K CA -0.350 56.065 56.287 0.213 0.000 0.825 315 K CB 1.974 34.542 32.500 0.112 0.000 1.119 315 K HN 0.668 nan 8.250 nan 0.000 0.430 316 S N 2.016 117.880 115.700 0.273 0.000 2.568 316 S HA -0.006 4.464 4.470 0.000 0.000 0.282 316 S C 1.184 175.811 174.600 0.044 0.000 1.338 316 S CA 0.241 58.492 58.200 0.084 0.000 1.045 316 S CB 0.795 64.085 63.200 0.149 0.000 0.873 316 S HN 0.736 nan 8.310 nan 0.000 0.516 317 K N 2.644 123.037 120.400 -0.011 0.000 2.116 317 K HA -0.006 4.314 4.320 0.000 0.000 0.203 317 K C 0.799 177.390 176.600 -0.016 0.000 1.052 317 K CA 1.114 57.391 56.287 -0.018 0.000 0.952 317 K CB -0.139 32.330 32.500 -0.052 0.000 0.729 317 K HN 0.700 nan 8.250 nan 0.000 0.446 318 N N -0.135 118.557 118.700 -0.014 0.000 2.445 318 N HA 0.109 4.850 4.740 0.000 0.000 0.204 318 N C 0.361 175.854 175.510 -0.028 0.000 1.098 318 N CA -0.003 53.037 53.050 -0.018 0.000 0.859 318 N CB 0.602 39.081 38.487 -0.014 0.000 1.249 318 N HN 0.037 nan 8.380 nan 0.000 0.462 319 L N 2.485 123.703 121.223 -0.008 0.000 2.418 319 L HA 0.284 4.624 4.340 0.000 0.000 0.265 319 L C -1.804 174.972 176.870 -0.158 0.000 1.143 319 L CA -1.462 53.347 54.840 -0.053 0.000 0.809 319 L CB 0.314 42.440 42.059 0.111 0.000 1.124 319 L HN -0.156 nan 8.230 nan 0.000 0.456 320 P HA 0.179 nan 4.420 nan 0.000 0.226 320 P C -1.036 175.867 177.300 -0.661 0.000 1.758 320 P CA 0.216 63.021 63.100 -0.491 0.000 0.896 320 P CB -0.417 30.971 31.700 -0.520 0.000 1.784 321 F N -0.853 119.137 119.950 0.067 0.000 2.532 321 F HA 0.477 5.005 4.527 0.001 0.000 0.321 321 F C 0.251 176.160 175.800 0.181 0.000 1.089 321 F CA -1.349 56.738 58.000 0.145 0.000 0.926 321 F CB 1.850 41.025 39.000 0.290 0.000 1.168 321 F HN -0.330 nan 8.300 nan 0.000 0.459 322 V N 2.174 122.277 119.914 0.316 0.000 2.588 322 V HA 0.861 4.981 4.120 0.000 0.000 0.304 322 V C -0.577 175.541 176.094 0.041 0.000 1.042 322 V CA -0.743 61.669 62.300 0.187 0.000 0.877 322 V CB 1.713 33.600 31.823 0.106 0.000 0.996 322 V HN 0.941 nan 8.190 nan 0.000 0.425 323 A N 4.994 127.723 122.820 -0.150 0.000 2.355 323 A HA 1.062 5.382 4.320 0.000 0.000 0.324 323 A C -1.064 176.463 177.584 -0.096 0.000 1.117 323 A CA -0.470 51.309 52.037 -0.430 0.000 0.785 323 A CB 1.474 19.678 19.000 -1.326 0.000 1.254 323 A HN 1.209 nan 8.150 nan 0.000 0.453 324 F N -0.810 119.001 119.950 -0.232 0.000 2.686 324 F HA 0.834 5.361 4.527 0.001 0.000 0.311 324 F C -1.251 174.530 175.800 -0.032 0.000 1.128 324 F CA -1.836 56.086 58.000 -0.130 0.000 0.946 324 F CB 1.119 40.015 39.000 -0.173 0.000 1.336 324 F HN 0.715 nan 8.300 nan 0.000 0.457 325 F N 0.126 120.043 119.950 -0.054 0.000 2.576 325 F HA 0.852 5.379 4.527 0.000 0.000 0.313 325 F C -1.872 173.965 175.800 0.062 0.000 1.078 325 F CA -1.566 56.359 58.000 -0.125 0.000 0.921 325 F CB 1.462 40.380 39.000 -0.136 0.000 1.232 325 F HN 0.454 nan 8.300 nan 0.000 0.459 326 V N 2.602 122.571 119.914 0.092 0.000 2.498 326 V HA 0.171 4.291 4.120 0.000 0.000 0.279 326 V C 0.235 176.492 176.094 0.270 0.000 1.048 326 V CA -0.624 61.755 62.300 0.133 0.000 0.967 326 V CB 1.195 33.127 31.823 0.181 0.000 0.988 326 V HN 0.934 nan 8.190 nan 0.000 0.473 327 E N 4.383 124.725 120.200 0.237 0.000 2.414 327 E HA 0.304 4.654 4.350 0.000 0.000 0.263 327 E C 0.778 177.660 176.600 0.469 0.000 1.000 327 E CA 0.513 57.139 56.400 0.378 0.000 0.914 327 E CB 0.373 30.251 29.700 0.296 0.000 0.948 327 E HN 1.214 nan 8.360 nan 0.000 0.444 328 A N 2.693 125.831 122.820 0.530 0.000 2.791 328 A HA -0.184 4.136 4.320 0.000 0.000 0.292 328 A C 0.212 178.017 177.584 0.370 0.000 1.487 328 A CA 1.357 53.602 52.037 0.347 0.000 0.760 328 A CB -2.642 16.265 19.000 -0.156 0.000 1.031 328 A HN 0.783 nan 8.150 nan 0.000 0.503 329 T N -3.464 111.322 114.554 0.386 0.000 2.907 329 T HA 0.744 5.094 4.350 0.000 0.000 0.290 329 T C 0.051 174.892 174.700 0.236 0.000 1.066 329 T CA -0.407 61.880 62.100 0.312 0.000 1.012 329 T CB 1.648 70.649 68.868 0.222 0.000 1.184 329 T HN 0.320 nan 8.240 nan 0.000 0.522 330 K N 0.567 121.108 120.400 0.235 0.000 2.814 330 K HA 0.415 4.736 4.320 0.000 0.000 0.213 330 K C -0.084 176.659 176.600 0.238 0.000 1.113 330 K CA -0.565 55.863 56.287 0.236 0.000 1.145 330 K CB -0.496 32.153 32.500 0.249 0.000 0.948 330 K HN 0.777 nan 8.250 nan 0.000 0.464 331 C N -1.497 117.840 119.300 0.061 0.000 3.285 331 C HA 0.778 5.238 4.460 0.000 0.000 0.320 331 C C -0.537 174.447 174.990 -0.011 0.000 1.411 331 C CA -1.459 57.549 59.018 -0.016 0.000 1.429 331 C CB 0.711 28.125 27.740 -0.543 0.000 1.812 331 C HN 0.431 nan 8.230 nan 0.000 0.454 332 I N -0.725 119.834 120.570 -0.018 0.000 2.646 332 I HA 0.796 4.967 4.170 0.000 0.000 0.299 332 I C -1.116 174.768 176.117 -0.388 0.000 1.036 332 I CA -1.065 60.110 61.300 -0.208 0.000 1.074 332 I CB 1.696 39.591 38.000 -0.176 0.000 1.258 332 I HN 0.687 nan 8.210 nan 0.000 0.430 333 I N 5.652 125.822 120.570 -0.667 0.000 2.412 333 I HA 0.454 4.624 4.170 0.000 0.000 0.296 333 I C -0.514 175.269 176.117 -0.556 0.000 0.987 333 I CA -0.628 60.286 61.300 -0.643 0.000 1.180 333 I CB 2.038 39.536 38.000 -0.837 0.000 1.340 333 I HN 0.466 nan 8.210 nan 0.000 0.455 334 I N 7.028 127.414 120.570 -0.307 0.000 2.362 334 I HA 0.395 4.565 4.170 0.000 0.000 0.289 334 I C -0.510 175.582 176.117 -0.042 0.000 0.994 334 I CA -0.487 60.694 61.300 -0.197 0.000 1.158 334 I CB 1.235 39.108 38.000 -0.212 0.000 1.315 334 I HN 0.297 nan 8.210 nan 0.000 0.451 335 L N 5.260 126.486 121.223 0.005 0.000 2.334 335 L HA 0.561 4.901 4.340 0.000 0.000 0.272 335 L C -0.051 176.913 176.870 0.157 0.000 1.020 335 L CA -0.727 54.096 54.840 -0.027 0.000 0.812 335 L CB 1.663 43.581 42.059 -0.236 0.000 1.264 335 L HN 0.560 nan 8.230 nan 0.000 0.439 336 E N 1.614 121.887 120.200 0.122 0.000 2.191 336 E HA 0.428 4.778 4.350 0.000 0.000 0.278 336 E C -1.139 175.432 176.600 -0.049 0.000 0.972 336 E CA -0.658 55.783 56.400 0.070 0.000 0.804 336 E CB 1.365 31.124 29.700 0.099 0.000 1.110 336 E HN 0.462 nan 8.360 nan 0.000 0.394 337 M N 2.778 122.308 119.600 -0.116 0.000 2.108 337 M HA 0.145 4.625 4.480 0.000 0.000 0.354 337 M C 0.088 176.333 176.300 -0.092 0.000 1.229 337 M CA -0.337 54.912 55.300 -0.086 0.000 1.081 337 M CB 1.558 34.112 32.600 -0.076 0.000 1.606 337 M HN 0.382 nan 8.290 nan 0.000 0.467 338 S N 2.293 117.963 115.700 -0.051 0.000 2.525 338 S HA -0.002 4.469 4.470 0.000 0.000 0.285 338 S C 1.163 175.736 174.600 -0.045 0.000 1.283 338 S CA -0.255 57.922 58.200 -0.039 0.000 1.072 338 S CB 0.367 63.558 63.200 -0.015 0.000 0.867 338 S HN 0.791 nan 8.310 nan 0.000 0.492 339 E N 4.209 124.379 120.200 -0.050 0.000 2.385 339 E HA 0.038 4.388 4.350 0.000 0.000 0.194 339 E C 1.206 177.791 176.600 -0.026 0.000 1.013 339 E CA 0.045 56.418 56.400 -0.044 0.000 0.866 339 E CB 0.084 29.752 29.700 -0.053 0.000 0.832 339 E HN 0.463 nan 8.360 nan 0.000 0.500 340 K N 0.333 120.722 120.400 -0.019 0.000 2.098 340 K HA 0.035 4.355 4.320 0.000 0.000 0.203 340 K C 0.671 177.266 176.600 -0.007 0.000 1.051 340 K CA 0.702 56.983 56.287 -0.010 0.000 0.957 340 K CB 0.231 32.727 32.500 -0.005 0.000 0.738 340 K HN 0.079 nan 8.250 nan 0.000 0.447 341 Q N 1.376 121.172 119.800 -0.007 0.000 2.337 341 Q HA 0.162 4.502 4.340 0.000 0.000 0.264 341 Q C -1.300 174.699 176.000 -0.003 0.000 1.007 341 Q CA -0.261 55.540 55.803 -0.003 0.000 0.727 341 Q CB 1.418 30.156 28.738 -0.001 0.000 1.256 341 Q HN -0.057 nan 8.270 nan 0.000 0.467 342 K N 1.898 122.298 120.400 0.000 0.000 2.491 342 K HA 0.255 4.576 4.320 0.000 0.000 0.279 342 K C 0.621 177.226 176.600 0.009 0.000 1.026 342 K CA 1.567 57.857 56.287 0.005 0.000 1.070 342 K CB -0.097 32.412 32.500 0.015 0.000 0.887 342 K HN 0.892 nan 8.250 nan 0.000 0.481 343 G N 3.164 111.969 108.800 0.008 0.000 2.213 343 G HA2 -0.196 3.764 3.960 0.000 0.000 0.236 343 G HA3 -0.196 3.764 3.960 0.000 0.000 0.236 343 G C -0.398 174.495 174.900 -0.011 0.000 0.991 343 G CA 0.025 45.127 45.100 0.003 0.000 0.629 343 G HN 0.696 nan 8.290 nan 0.000 0.517 344 D N 0.858 121.255 120.400 -0.006 0.000 2.308 344 D HA 0.598 5.238 4.640 0.000 0.000 0.251 344 D C 0.611 176.915 176.300 0.007 0.000 1.127 344 D CA 0.288 54.291 54.000 0.004 0.000 0.876 344 D CB 1.144 41.949 40.800 0.008 0.000 1.176 344 D HN 0.346 nan 8.370 nan 0.000 0.446 345 L N 1.257 122.501 121.223 0.035 0.000 2.354 345 L HA 0.814 5.155 4.340 0.000 0.000 0.269 345 L C -0.186 176.729 176.870 0.075 0.000 1.005 345 L CA -0.867 53.969 54.840 -0.006 0.000 0.819 345 L CB 1.962 43.966 42.059 -0.091 0.000 1.311 345 L HN 0.356 nan 8.230 nan 0.000 0.423 346 A N 1.906 124.717 122.820 -0.015 0.000 2.549 346 A HA 0.652 4.972 4.320 0.000 0.000 0.297 346 A C -1.322 176.267 177.584 0.009 0.000 1.061 346 A CA -0.580 51.523 52.037 0.109 0.000 0.690 346 A CB 1.603 20.675 19.000 0.120 0.000 1.287 346 A HN 0.572 nan 8.150 nan 0.000 0.402 347 L N 1.196 122.506 121.223 0.144 0.000 2.485 347 L HA 0.325 4.666 4.340 0.000 0.000 0.275 347 L C 1.104 178.042 176.870 0.113 0.000 1.207 347 L CA 0.781 55.683 54.840 0.103 0.000 0.855 347 L CB 0.415 42.623 42.059 0.250 0.000 1.114 347 L HN 0.789 nan 8.230 nan 0.000 0.485 348 K N 2.304 122.767 120.400 0.105 0.000 2.424 348 K HA 0.230 4.550 4.320 0.000 0.000 0.198 348 K C -0.238 176.427 176.600 0.109 0.000 1.190 348 K CA 0.388 56.767 56.287 0.154 0.000 0.935 348 K CB 0.552 33.205 32.500 0.255 0.000 1.087 348 K HN 0.842 nan 8.250 nan 0.000 0.524 349 Q N -0.071 119.764 119.800 0.060 0.000 2.849 349 Q HA 0.299 4.639 4.340 0.000 0.000 0.267 349 Q C -1.911 174.065 176.000 -0.040 0.000 0.957 349 Q CA -0.382 55.440 55.803 0.032 0.000 0.856 349 Q CB 1.362 30.145 28.738 0.075 0.000 1.740 349 Q HN 0.055 nan 8.270 nan 0.000 0.441 350 I N 3.618 124.158 120.570 -0.050 0.000 2.465 350 I HA 0.519 4.689 4.170 0.000 0.000 0.291 350 I C -0.583 175.452 176.117 -0.138 0.000 1.014 350 I CA -0.871 60.357 61.300 -0.120 0.000 1.093 350 I CB 1.798 39.746 38.000 -0.086 0.000 1.267 350 I HN 0.495 nan 8.210 nan 0.000 0.431 351 I N 4.740 125.182 120.570 -0.214 0.000 2.406 351 I HA 0.351 4.522 4.170 0.000 0.000 0.290 351 I C -0.251 175.537 176.117 -0.548 0.000 0.999 351 I CA -0.317 60.776 61.300 -0.345 0.000 1.124 351 I CB 2.159 39.961 38.000 -0.330 0.000 1.289 351 I HN 0.491 nan 8.210 nan 0.000 0.441 352 T N 5.604 119.817 114.554 -0.569 0.000 2.895 352 T HA 0.680 5.030 4.350 0.000 0.000 0.283 352 T C -0.641 173.654 174.700 -0.675 0.000 1.014 352 T CA -0.275 61.587 62.100 -0.398 0.000 1.037 352 T CB 1.052 69.886 68.868 -0.057 0.000 1.006 352 T HN 0.157 nan 8.240 nan 0.000 0.468 353 F N 1.091 121.031 119.950 -0.017 0.000 2.640 353 F HA 0.453 4.980 4.527 0.000 0.000 0.324 353 F C -1.780 173.976 175.800 -0.074 0.000 1.077 353 F CA -2.545 55.432 58.000 -0.038 0.000 0.965 353 F CB 0.880 39.856 39.000 -0.039 0.000 1.351 353 F HN 0.318 nan 8.300 nan 0.000 0.487 354 P HA 0.002 nan 4.420 nan 0.000 0.229 354 P C -1.068 175.919 177.300 -0.522 0.000 1.160 354 P CA 1.380 64.304 63.100 -0.294 0.000 0.777 354 P CB 0.105 31.547 31.700 -0.430 0.000 0.814 355 Y N -1.948 118.403 120.300 0.085 0.000 2.705 355 Y HA 0.309 4.859 4.550 0.000 0.000 0.332 355 Y C 0.573 176.511 175.900 0.063 0.000 1.157 355 Y CA -1.417 56.713 58.100 0.049 0.000 1.091 355 Y CB 0.307 38.760 38.460 -0.012 0.000 1.301 355 Y HN -0.388 nan 8.280 nan 0.000 0.488 356 N N 0.051 118.913 118.700 0.271 0.000 2.458 356 N HA 0.221 4.961 4.740 0.000 0.000 0.258 356 N C -1.177 174.343 175.510 0.017 0.000 1.219 356 N CA -0.256 52.912 53.050 0.196 0.000 0.902 356 N CB 0.658 39.341 38.487 0.325 0.000 1.076 356 N HN 0.166 nan 8.380 nan 0.000 0.455 357 V N 3.532 123.371 119.914 -0.124 0.000 2.572 357 V HA -0.023 4.097 4.120 0.000 0.000 0.291 357 V C 0.925 176.710 176.094 -0.515 0.000 1.039 357 V CA 0.313 62.312 62.300 -0.501 0.000 1.055 357 V CB 0.970 32.306 31.823 -0.810 0.000 0.969 357 V HN 0.652 nan 8.190 nan 0.000 0.482 358 I N 3.483 123.740 120.570 -0.523 0.000 4.139 358 I HA 0.162 4.332 4.170 0.000 0.000 0.320 358 I C 0.830 176.792 176.117 -0.258 0.000 1.290 358 I CA 0.708 61.812 61.300 -0.327 0.000 1.253 358 I CB 0.640 38.483 38.000 -0.261 0.000 1.122 358 I HN 0.797 nan 8.210 nan 0.000 0.421 359 S N 0.217 115.630 115.700 -0.479 0.000 2.547 359 S HA 0.706 5.176 4.470 0.000 0.000 0.270 359 S C -1.551 172.843 174.600 -0.342 0.000 1.150 359 S CA -0.722 57.347 58.200 -0.218 0.000 0.850 359 S CB 2.070 65.221 63.200 -0.081 0.000 1.118 359 S HN -0.039 nan 8.310 nan 0.000 0.461 360 L N 1.464 122.667 121.223 -0.034 0.000 2.438 360 L HA 0.892 5.232 4.340 0.000 0.000 0.270 360 L C -0.997 175.906 176.870 0.055 0.000 0.972 360 L CA 0.224 55.043 54.840 -0.035 0.000 0.831 360 L CB 1.734 43.878 42.059 0.141 0.000 1.273 360 L HN 0.945 nan 8.230 nan 0.000 0.405 361 S N 2.504 118.231 115.700 0.045 0.000 2.618 361 S HA 1.009 5.479 4.470 0.000 0.000 0.277 361 S C -1.211 173.513 174.600 0.206 0.000 1.138 361 S CA -0.297 57.968 58.200 0.108 0.000 0.844 361 S CB 1.917 65.152 63.200 0.059 0.000 1.127 361 S HN 0.980 nan 8.310 nan 0.000 0.474 362 A N 1.478 124.421 122.820 0.206 0.000 2.422 362 A HA 0.725 5.045 4.320 0.000 0.000 0.302 362 A C -1.369 176.311 177.584 0.159 0.000 1.041 362 A CA -0.472 51.685 52.037 0.200 0.000 0.708 362 A CB 1.127 20.260 19.000 0.221 0.000 1.257 362 A HN 0.843 nan 8.150 nan 0.000 0.414 363 H N 3.449 122.532 119.070 0.023 0.000 2.860 363 H HA 0.286 4.843 4.556 0.001 0.000 0.312 363 H C 0.143 175.472 175.328 0.001 0.000 0.995 363 H CA -0.118 55.949 56.048 0.031 0.000 1.311 363 H CB 0.438 30.234 29.762 0.056 0.000 1.478 363 H HN 0.948 nan 8.280 nan 0.000 0.508 364 N N 3.148 121.629 118.700 -0.365 0.000 1.629 364 N HA -0.274 4.466 4.740 0.000 0.000 0.153 364 N C 0.107 175.541 175.510 -0.127 0.000 0.652 364 N CA 1.926 54.833 53.050 -0.240 0.000 1.156 364 N CB -0.862 37.474 38.487 -0.251 0.000 1.324 364 N HN 0.721 nan 8.380 nan 0.000 0.449 365 D N 2.492 122.846 120.400 -0.076 0.000 2.424 365 D HA 0.088 4.728 4.640 0.000 0.000 0.220 365 D C 0.181 176.424 176.300 -0.096 0.000 1.150 365 D CA 0.146 54.104 54.000 -0.070 0.000 0.831 365 D CB 0.140 40.950 40.800 0.017 0.000 0.981 365 D HN 0.572 nan 8.370 nan 0.000 0.500 366 E N -0.020 120.120 120.200 -0.100 0.000 2.207 366 E HA 0.418 4.768 4.350 0.000 0.000 0.270 366 E C -1.028 175.441 176.600 -0.218 0.000 0.927 366 E CA -0.756 55.608 56.400 -0.060 0.000 0.799 366 E CB 1.210 30.989 29.700 0.132 0.000 1.172 366 E HN -0.299 nan 8.360 nan 0.000 0.404 367 F N 1.607 121.614 119.950 0.094 0.000 2.421 367 F HA 0.333 4.860 4.527 0.000 0.000 0.337 367 F C -0.024 175.743 175.800 -0.055 0.000 1.105 367 F CA -0.663 57.328 58.000 -0.014 0.000 1.049 367 F CB 1.764 40.689 39.000 -0.124 0.000 1.139 367 F HN 0.436 nan 8.300 nan 0.000 0.479 368 Q N 1.324 121.157 119.800 0.055 0.000 2.266 368 Q HA 0.768 5.108 4.340 0.000 0.000 0.261 368 Q C -1.072 174.769 176.000 -0.264 0.000 0.985 368 Q CA -0.733 54.923 55.803 -0.245 0.000 0.873 368 Q CB 2.629 31.127 28.738 -0.400 0.000 1.306 368 Q HN 0.484 nan 8.270 nan 0.000 0.447 369 V N 0.706 120.373 119.914 -0.412 0.000 2.962 369 V HA 0.678 4.799 4.120 0.000 0.000 0.313 369 V C -0.807 175.014 176.094 -0.456 0.000 1.099 369 V CA -0.461 61.555 62.300 -0.473 0.000 0.971 369 V CB 2.723 34.137 31.823 -0.681 0.000 1.028 369 V HN 0.821 nan 8.190 nan 0.000 0.430 370 T N 4.889 119.195 114.554 -0.413 0.000 2.876 370 T HA 0.733 5.083 4.350 0.000 0.000 0.289 370 T C -1.023 173.497 174.700 -0.300 0.000 1.014 370 T CA -0.290 61.642 62.100 -0.280 0.000 0.986 370 T CB 1.086 69.848 68.868 -0.178 0.000 1.021 370 T HN 0.411 nan 8.240 nan 0.000 0.458 371 L N 1.961 123.065 121.223 -0.197 0.000 2.341 371 L HA 0.551 4.892 4.340 0.000 0.000 0.267 371 L C -0.365 176.399 176.870 -0.176 0.000 1.009 371 L CA -1.169 53.564 54.840 -0.179 0.000 0.819 371 L CB 1.740 43.750 42.059 -0.081 0.000 1.323 371 L HN 0.492 nan 8.230 nan 0.000 0.425 372 D N 1.885 122.196 120.400 -0.149 0.000 2.453 372 D HA 0.042 4.683 4.640 0.000 0.000 0.223 372 D C 0.122 176.148 176.300 -0.457 0.000 1.183 372 D CA -0.146 53.743 54.000 -0.185 0.000 0.933 372 D CB 0.310 41.106 40.800 -0.007 0.000 1.038 372 D HN 0.522 nan 8.370 nan 0.000 0.513 373 N N 2.836 121.130 118.700 -0.676 0.000 2.380 373 N HA 0.017 4.758 4.740 0.000 0.000 0.255 373 N C 0.886 176.008 175.510 -0.646 0.000 1.158 373 N CA -0.383 51.948 53.050 -1.200 0.000 0.878 373 N CB 0.266 38.042 38.487 -1.185 0.000 1.138 373 N HN 0.237 nan 8.380 nan 0.000 0.509 374 K N 0.650 120.820 120.400 -0.383 0.000 2.113 374 K HA -0.102 4.219 4.320 0.000 0.000 0.208 374 K C -0.064 176.439 176.600 -0.162 0.000 1.047 374 K CA 1.266 57.423 56.287 -0.216 0.000 0.928 374 K CB 0.091 32.512 32.500 -0.132 0.000 0.716 374 K HN 0.450 nan 8.250 nan 0.000 0.446 375 E N 0.945 121.057 120.200 -0.145 0.000 3.012 375 E HA 0.062 4.412 4.350 0.000 0.000 0.228 375 E C -0.753 175.866 176.600 0.033 0.000 1.184 375 E CA -0.442 55.938 56.400 -0.033 0.000 1.407 375 E CB 1.049 30.763 29.700 0.022 0.000 1.438 375 E HN 0.181 nan 8.360 nan 0.000 0.435 376 S N 0.219 115.903 115.700 -0.027 0.000 2.694 376 S HA 0.611 5.082 4.470 0.000 0.000 0.278 376 S C 0.286 174.903 174.600 0.029 0.000 1.152 376 S CA -0.835 57.404 58.200 0.064 0.000 1.010 376 S CB 1.253 64.463 63.200 0.016 0.000 1.104 376 S HN 0.169 nan 8.310 nan 0.000 0.547 377 S N -1.330 114.391 115.700 0.034 0.000 2.548 377 S HA 0.805 5.275 4.470 0.000 0.000 0.276 377 S C 0.478 175.088 174.600 0.016 0.000 1.129 377 S CA -0.418 57.794 58.200 0.020 0.000 0.931 377 S CB 0.882 64.095 63.200 0.022 0.000 1.068 377 S HN 2.074 nan 8.310 nan 0.000 0.480 378 G N 1.481 110.289 108.800 0.012 0.000 2.559 378 G HA2 -0.250 3.710 3.960 0.000 0.000 0.282 378 G HA3 -0.250 3.710 3.960 0.000 0.000 0.282 378 G C -0.361 174.548 174.900 0.015 0.000 1.177 378 G CA -0.141 44.967 45.100 0.013 0.000 0.960 378 G HN 1.605 nan 8.290 nan 0.000 0.540 379 V N 2.705 122.631 119.914 0.020 0.000 2.408 379 V HA 0.425 4.545 4.120 0.000 0.000 0.267 379 V C 0.885 176.992 176.094 0.021 0.000 1.047 379 V CA 0.382 62.698 62.300 0.027 0.000 0.937 379 V CB 1.214 33.057 31.823 0.033 0.000 0.999 379 V HN 0.682 nan 8.190 nan 0.000 0.472 380 Q N 5.401 125.213 119.800 0.020 0.000 2.262 380 Q HA 0.213 4.553 4.340 0.000 0.000 0.272 380 Q C -0.117 175.840 176.000 -0.072 0.000 1.076 380 Q CA 0.503 56.272 55.803 -0.057 0.000 0.905 380 Q CB 0.501 29.219 28.738 -0.033 0.000 1.182 380 Q HN 0.703 nan 8.270 nan 0.000 0.390 381 K N 2.647 122.950 120.400 -0.162 0.000 2.261 381 K HA 0.280 4.600 4.320 0.000 0.000 0.242 381 K C -0.555 175.932 176.600 -0.188 0.000 1.083 381 K CA -0.619 55.625 56.287 -0.071 0.000 0.880 381 K CB 1.205 33.727 32.500 0.036 0.000 1.353 381 K HN 0.724 nan 8.250 nan 0.000 0.486 382 N N 0.692 119.400 118.700 0.013 0.000 2.740 382 N HA -0.177 4.563 4.740 0.000 0.000 0.248 382 N C 0.282 175.768 175.510 -0.041 0.000 1.062 382 N CA 0.773 53.862 53.050 0.064 0.000 0.704 382 N CB -1.645 36.961 38.487 0.197 0.000 0.968 382 N HN 0.433 nan 8.380 nan 0.000 0.547 383 F N -0.217 119.747 119.950 0.023 0.000 2.259 383 F HA 0.133 4.660 4.527 0.000 0.000 0.298 383 F C 1.635 177.414 175.800 -0.034 0.000 1.088 383 F CA 1.334 59.320 58.000 -0.024 0.000 1.358 383 F CB 0.283 39.268 39.000 -0.025 0.000 1.040 383 F HN 0.304 nan 8.300 nan 0.000 0.505 384 A N -0.849 122.073 122.820 0.170 0.000 2.609 384 A HA 0.704 5.024 4.320 0.000 0.000 0.291 384 A C -1.148 176.372 177.584 -0.106 0.000 1.096 384 A CA -0.868 51.125 52.037 -0.073 0.000 0.684 384 A CB 1.499 20.392 19.000 -0.178 0.000 1.282 384 A HN -0.158 nan 8.150 nan 0.000 0.412 385 K N 0.388 120.608 120.400 -0.300 0.000 2.422 385 K HA 0.605 4.926 4.320 0.000 0.000 0.251 385 K C -1.902 174.488 176.600 -0.351 0.000 0.933 385 K CA -0.131 56.081 56.287 -0.124 0.000 0.798 385 K CB 1.583 34.137 32.500 0.090 0.000 1.238 385 K HN 0.504 nan 8.250 nan 0.000 0.428 386 F N 2.405 122.364 119.950 0.016 0.000 2.388 386 F HA 0.437 4.964 4.527 0.000 0.000 0.358 386 F C 0.318 176.178 175.800 0.101 0.000 1.122 386 F CA -0.853 57.161 58.000 0.022 0.000 1.056 386 F CB 0.720 39.707 39.000 -0.022 0.000 1.155 386 F HN 0.218 nan 8.300 nan 0.000 0.461 387 I N 3.096 123.821 120.570 0.259 0.000 2.354 387 I HA 0.331 4.501 4.170 0.000 0.000 0.292 387 I C -0.296 176.020 176.117 0.332 0.000 0.989 387 I CA -0.202 61.275 61.300 0.294 0.000 1.188 387 I CB 1.359 39.543 38.000 0.307 0.000 1.342 387 I HN 0.570 nan 8.210 nan 0.000 0.457 388 E N 3.919 124.311 120.200 0.321 0.000 2.277 388 E HA 0.348 4.698 4.350 0.000 0.000 0.266 388 E C -1.566 175.186 176.600 0.252 0.000 0.901 388 E CA -0.957 55.608 56.400 0.275 0.000 0.782 388 E CB 2.252 32.044 29.700 0.153 0.000 1.228 388 E HN 0.397 nan 8.360 nan 0.000 0.424 389 Y N 2.241 122.498 120.300 -0.072 0.000 2.316 389 Y HA 0.183 4.733 4.550 0.001 0.000 0.331 389 Y C -0.396 175.352 175.900 -0.253 0.000 1.083 389 Y CA -0.509 57.296 58.100 -0.493 0.000 1.206 389 Y CB 0.736 38.727 38.460 -0.783 0.000 1.195 389 Y HN 0.373 nan 8.280 nan 0.000 0.497 390 N N 6.924 125.108 118.700 -0.860 0.000 2.501 390 N HA 0.135 4.875 4.740 0.000 0.000 0.245 390 N C 0.365 175.447 175.510 -0.715 0.000 0.974 390 N CA -0.033 52.684 53.050 -0.556 0.000 0.941 390 N CB 0.750 39.026 38.487 -0.352 0.000 1.122 390 N HN 0.947 nan 8.380 nan 0.000 0.507 391 L N 2.743 123.714 121.223 -0.420 0.000 2.083 391 L HA -0.149 4.191 4.340 0.000 0.000 0.209 391 L C 2.113 178.870 176.870 -0.187 0.000 1.083 391 L CA 0.803 55.492 54.840 -0.252 0.000 0.752 391 L CB -0.417 41.604 42.059 -0.064 0.000 0.899 391 L HN 0.502 nan 8.230 nan 0.000 0.433 392 N N 0.738 119.339 118.700 -0.165 0.000 2.043 392 N HA -0.216 4.524 4.740 0.000 0.000 0.193 392 N C 1.653 177.088 175.510 -0.125 0.000 1.037 392 N CA 1.691 54.674 53.050 -0.112 0.000 0.851 392 N CB 0.022 38.455 38.487 -0.091 0.000 1.027 392 N HN 0.348 nan 8.380 nan 0.000 0.422 393 E N -0.561 119.531 120.200 -0.180 0.000 2.481 393 E HA 0.021 4.372 4.350 0.000 0.000 0.195 393 E C -0.141 176.352 176.600 -0.178 0.000 1.047 393 E CA -0.081 56.225 56.400 -0.157 0.000 0.867 393 E CB -0.060 29.549 29.700 -0.152 0.000 0.858 393 E HN 0.313 nan 8.360 nan 0.000 0.513 394 N N 0.931 119.467 118.700 -0.274 0.000 2.714 394 N HA -0.182 4.559 4.740 0.000 0.000 0.253 394 N C -1.754 173.657 175.510 -0.166 0.000 1.024 394 N CA 1.004 53.945 53.050 -0.182 0.000 0.726 394 N CB -0.920 37.577 38.487 0.017 0.000 0.908 394 N HN 0.140 nan 8.380 nan 0.000 0.542 395 S N -0.660 114.738 115.700 -0.505 0.000 2.567 395 S HA 0.628 5.098 4.470 0.000 0.000 0.270 395 S C -1.299 173.106 174.600 -0.325 0.000 1.152 395 S CA -0.765 57.308 58.200 -0.212 0.000 0.835 395 S CB 0.417 63.559 63.200 -0.097 0.000 1.115 395 S HN 0.147 nan 8.310 nan 0.000 0.459 396 F N 2.169 122.135 119.950 0.028 0.000 2.385 396 F HA 0.622 5.149 4.527 0.000 0.000 0.336 396 F C 0.434 176.238 175.800 0.007 0.000 1.100 396 F CA -0.115 57.926 58.000 0.069 0.000 1.116 396 F CB 1.845 40.915 39.000 0.117 0.000 1.166 396 F HN 0.443 nan 8.300 nan 0.000 0.511 397 V N 1.462 121.500 119.914 0.207 0.000 2.808 397 V HA 0.612 4.732 4.120 0.000 0.000 0.308 397 V C -0.852 175.327 176.094 0.141 0.000 1.099 397 V CA -1.078 61.287 62.300 0.109 0.000 0.920 397 V CB 1.087 32.927 31.823 0.028 0.000 1.014 397 V HN 0.452 nan 8.190 nan 0.000 0.425 398 V N 3.514 123.496 119.914 0.114 0.000 2.655 398 V HA 0.182 4.302 4.120 0.000 0.000 0.300 398 V C 0.837 177.013 176.094 0.136 0.000 1.044 398 V CA 0.107 62.496 62.300 0.148 0.000 1.095 398 V CB 0.892 32.792 31.823 0.129 0.000 0.952 398 V HN 1.019 nan 8.190 nan 0.000 0.485 399 N N 3.886 122.692 118.700 0.175 0.000 2.719 399 N HA 0.156 4.896 4.740 0.000 0.000 0.243 399 N C 0.790 176.395 175.510 0.159 0.000 1.104 399 N CA 0.070 53.207 53.050 0.145 0.000 0.981 399 N CB 0.005 38.577 38.487 0.142 0.000 1.290 399 N HN 0.672 nan 8.380 nan 0.000 0.513 400 N N 1.635 120.409 118.700 0.124 0.000 2.104 400 N HA -0.186 4.554 4.740 0.000 0.000 0.190 400 N C 0.757 176.343 175.510 0.128 0.000 1.024 400 N CA 1.437 54.561 53.050 0.124 0.000 0.853 400 N CB 0.262 38.801 38.487 0.087 0.000 1.008 400 N HN 0.507 nan 8.380 nan 0.000 0.424 401 E N 1.136 121.398 120.200 0.103 0.000 2.007 401 E HA -0.189 4.162 4.350 0.000 0.000 0.194 401 E C 1.753 178.445 176.600 0.154 0.000 0.999 401 E CA 1.043 57.503 56.400 0.100 0.000 0.811 401 E CB -0.119 29.616 29.700 0.059 0.000 0.762 401 E HN 0.251 nan 8.360 nan 0.000 0.450 402 K N 0.461 120.951 120.400 0.149 0.000 2.113 402 K HA -0.170 4.150 4.320 0.000 0.000 0.208 402 K C 2.125 178.883 176.600 0.265 0.000 1.047 402 K CA 1.699 58.109 56.287 0.204 0.000 0.928 402 K CB -0.074 32.408 32.500 -0.031 0.000 0.716 402 K HN 0.034 nan 8.250 nan 0.000 0.446 403 S N 1.129 116.991 115.700 0.270 0.000 2.355 403 S HA -0.078 4.393 4.470 0.000 0.000 0.222 403 S C 1.565 176.335 174.600 0.284 0.000 1.031 403 S CA 1.242 59.673 58.200 0.384 0.000 0.993 403 S CB -0.375 63.035 63.200 0.351 0.000 0.859 403 S HN 0.402 nan 8.310 nan 0.000 0.453 404 N N 1.309 120.137 118.700 0.213 0.000 2.188 404 N HA -0.054 4.686 4.740 0.000 0.000 0.184 404 N C 1.589 177.185 175.510 0.143 0.000 1.018 404 N CA 0.873 54.020 53.050 0.161 0.000 0.858 404 N CB -0.354 38.209 38.487 0.126 0.000 0.989 404 N HN 0.367 nan 8.380 nan 0.000 0.426 405 E N 0.318 120.636 120.200 0.196 0.000 2.150 405 E HA -0.109 4.241 4.350 0.000 0.000 0.193 405 E C 1.735 178.348 176.600 0.022 0.000 0.985 405 E CA 0.289 56.822 56.400 0.221 0.000 0.814 405 E CB -0.459 29.496 29.700 0.425 0.000 0.752 405 E HN 0.329 nan 8.360 nan 0.000 0.466 406 F N 2.744 122.467 119.950 -0.379 0.000 2.102 406 F HA -0.194 4.333 4.527 0.001 0.000 0.298 406 F C 1.704 177.216 175.800 -0.481 0.000 1.105 406 F CA 1.607 59.038 58.000 -0.950 0.000 1.239 406 F CB -0.073 38.385 39.000 -0.903 0.000 0.991 406 F HN -0.101 nan 8.300 nan 0.000 0.474 407 D N -0.611 119.729 120.400 -0.100 0.000 2.133 407 D HA -0.212 4.428 4.640 0.000 0.000 0.195 407 D C 2.496 178.716 176.300 -0.133 0.000 0.997 407 D CA 1.587 55.576 54.000 -0.018 0.000 0.840 407 D CB -0.740 40.182 40.800 0.204 0.000 0.947 407 D HN 0.320 nan 8.370 nan 0.000 0.452 408 S N -0.083 115.561 115.700 -0.094 0.000 2.355 408 S HA -0.112 4.358 4.470 0.000 0.000 0.222 408 S C 2.043 176.562 174.600 -0.136 0.000 1.031 408 S CA 1.442 59.604 58.200 -0.063 0.000 0.993 408 S CB -0.178 63.029 63.200 0.012 0.000 0.859 408 S HN 0.259 nan 8.310 nan 0.000 0.453 409 A N 1.537 124.222 122.820 -0.226 0.000 1.972 409 A HA 0.012 4.332 4.320 0.000 0.000 0.219 409 A C 2.077 179.490 177.584 -0.285 0.000 1.169 409 A CA 1.243 53.164 52.037 -0.194 0.000 0.635 409 A CB -0.576 18.280 19.000 -0.240 0.000 0.810 409 A HN 0.568 nan 8.150 nan 0.000 0.446 410 I N -0.177 120.022 120.570 -0.618 0.000 2.233 410 I HA -0.183 3.988 4.170 0.000 0.000 0.243 410 I C 2.405 178.281 176.117 -0.401 0.000 1.093 410 I CA 1.213 62.139 61.300 -0.623 0.000 1.380 410 I CB -1.010 36.370 38.000 -1.034 0.000 1.067 410 I HN 0.306 nan 8.210 nan 0.000 0.413 411 I N 0.992 121.367 120.570 -0.326 0.000 2.208 411 I HA -0.347 3.823 4.170 0.000 0.000 0.245 411 I C 2.541 178.570 176.117 -0.147 0.000 1.097 411 I CA 1.530 62.722 61.300 -0.180 0.000 1.363 411 I CB -0.315 37.649 38.000 -0.060 0.000 1.051 411 I HN 0.391 nan 8.210 nan 0.000 0.413 412 Q N 0.152 119.870 119.800 -0.137 0.000 2.424 412 Q HA -0.033 4.307 4.340 0.000 0.000 0.204 412 Q C 1.955 177.817 176.000 -0.231 0.000 0.933 412 Q CA 1.093 56.816 55.803 -0.132 0.000 0.929 412 Q CB -0.209 28.484 28.738 -0.076 0.000 1.037 412 Q HN 0.481 nan 8.270 nan 0.000 0.511 413 S N -0.502 115.029 115.700 -0.281 0.000 2.470 413 S HA 0.039 4.509 4.470 0.000 0.000 0.225 413 S C 1.670 175.955 174.600 -0.525 0.000 1.006 413 S CA 0.452 58.277 58.200 -0.624 0.000 0.934 413 S CB 0.292 63.259 63.200 -0.387 0.000 0.778 413 S HN 0.215 nan 8.310 nan 0.000 0.517 414 V N 0.722 120.464 119.914 -0.285 0.000 3.635 414 V HA 0.241 4.361 4.120 0.000 0.000 0.266 414 V C 0.710 176.717 176.094 -0.146 0.000 1.316 414 V CA 0.029 62.212 62.300 -0.195 0.000 1.060 414 V CB 0.209 31.936 31.823 -0.160 0.000 0.820 414 V HN 0.472 nan 8.190 nan 0.000 0.447 415 Q N -0.314 119.402 119.800 -0.140 0.000 2.392 415 Q HA 0.385 4.725 4.340 0.000 0.000 0.262 415 Q C 1.281 177.228 176.000 -0.090 0.000 1.003 415 Q CA 1.029 56.775 55.803 -0.094 0.000 0.888 415 Q CB 0.992 29.685 28.738 -0.076 0.000 1.260 415 Q HN 0.471 nan 8.270 nan 0.000 0.435 416 G N 2.319 111.081 108.800 -0.063 0.000 2.611 416 G HA2 -0.249 3.711 3.960 0.000 0.000 0.208 416 G HA3 -0.249 3.711 3.960 0.000 0.000 0.208 416 G C -0.039 174.831 174.900 -0.050 0.000 1.201 416 G CA -0.052 45.015 45.100 -0.055 0.000 0.739 416 G HN 0.668 nan 8.290 nan 0.000 0.528 417 D N 2.093 122.457 120.400 -0.061 0.000 2.389 417 D HA 0.403 5.044 4.640 0.000 0.000 0.263 417 D C 1.939 178.214 176.300 -0.043 0.000 1.255 417 D CA 0.835 54.802 54.000 -0.054 0.000 0.914 417 D CB 0.881 41.643 40.800 -0.064 0.000 1.116 417 D HN 0.493 nan 8.370 nan 0.000 0.502 418 S N 2.842 118.521 115.700 -0.036 0.000 2.515 418 S HA -0.166 4.305 4.470 0.000 0.000 0.231 418 S C 1.550 176.134 174.600 -0.027 0.000 0.987 418 S CA 0.315 58.499 58.200 -0.026 0.000 0.936 418 S CB 0.011 63.198 63.200 -0.021 0.000 0.766 418 S HN 0.494 nan 8.310 nan 0.000 0.528 419 N N 1.990 120.665 118.700 -0.041 0.000 2.148 419 N HA 0.094 4.834 4.740 0.000 0.000 0.186 419 N C 1.552 177.024 175.510 -0.062 0.000 1.031 419 N CA 1.467 54.484 53.050 -0.056 0.000 0.848 419 N CB -0.482 37.959 38.487 -0.078 0.000 1.005 419 N HN 0.455 nan 8.380 nan 0.000 0.427 420 L N -0.336 120.851 121.223 -0.060 0.000 2.209 420 L HA 0.188 4.528 4.340 0.000 0.000 0.207 420 L C 0.054 176.932 176.870 0.012 0.000 1.094 420 L CA 0.187 55.000 54.840 -0.044 0.000 0.790 420 L CB 0.086 42.111 42.059 -0.057 0.000 0.932 420 L HN -0.051 nan 8.230 nan 0.000 0.447 421 V N 0.024 119.936 119.914 -0.003 0.000 2.333 421 V HA 0.430 4.550 4.120 0.000 0.000 0.274 421 V C 0.012 176.112 176.094 0.010 0.000 1.028 421 V CA -0.027 62.279 62.300 0.009 0.000 0.851 421 V CB 1.075 32.895 31.823 -0.005 0.000 1.000 421 V HN 0.186 nan 8.190 nan 0.000 0.456 422 T N 3.844 118.410 114.554 0.020 0.000 2.665 422 T HA 0.384 4.735 4.350 0.000 0.000 0.303 422 T C -0.754 173.955 174.700 0.016 0.000 1.334 422 T CA -0.854 61.257 62.100 0.018 0.000 1.011 422 T CB 1.412 70.297 68.868 0.028 0.000 1.573 422 T HN 0.615 nan 8.240 nan 0.000 0.492 423 K N 1.496 121.907 120.400 0.019 0.000 2.440 423 K HA 0.154 4.474 4.320 0.000 0.000 0.270 423 K C 1.096 177.703 176.600 0.013 0.000 0.980 423 K CA -0.124 56.173 56.287 0.017 0.000 0.953 423 K CB 0.411 32.925 32.500 0.024 0.000 0.925 423 K HN 0.445 nan 8.250 nan 0.000 0.497 424 K N 1.726 122.128 120.400 0.004 0.000 2.211 424 K HA -0.187 4.134 4.320 0.000 0.000 0.203 424 K C 1.574 178.178 176.600 0.006 0.000 1.050 424 K CA 1.390 57.671 56.287 -0.011 0.000 0.945 424 K CB 0.179 32.672 32.500 -0.011 0.000 0.732 424 K HN 0.554 nan 8.250 nan 0.000 0.451 425 E N 0.414 120.632 120.200 0.031 0.000 2.371 425 E HA -0.078 4.272 4.350 0.000 0.000 0.194 425 E C 0.399 177.057 176.600 0.096 0.000 1.012 425 E CA 0.334 56.769 56.400 0.058 0.000 0.860 425 E CB 0.390 30.124 29.700 0.056 0.000 0.811 425 E HN 0.246 nan 8.360 nan 0.000 0.502 426 E N 0.493 120.746 120.200 0.088 0.000 2.359 426 E HA 0.094 4.444 4.350 0.000 0.000 0.187 426 E C -0.277 176.421 176.600 0.163 0.000 1.081 426 E CA -0.022 56.458 56.400 0.134 0.000 0.929 426 E CB 0.321 30.078 29.700 0.095 0.000 1.086 426 E HN 0.306 nan 8.360 nan 0.000 0.462 427 I N 1.396 122.032 120.570 0.109 0.000 2.336 427 I HA 0.129 4.299 4.170 0.000 0.000 0.292 427 I C 0.325 176.559 176.117 0.195 0.000 0.991 427 I CA -0.703 60.609 61.300 0.020 0.000 1.227 427 I CB 0.769 38.605 38.000 -0.273 0.000 1.366 427 I HN 0.019 nan 8.210 nan 0.000 0.466 428 Y N 6.506 126.935 120.300 0.216 0.000 2.904 428 Y HA -0.058 4.492 4.550 0.000 0.000 0.336 428 Y C -1.697 174.120 175.900 -0.137 0.000 1.263 428 Y CA -1.763 56.273 58.100 -0.106 0.000 1.547 428 Y CB 0.027 38.432 38.460 -0.092 0.000 1.272 428 Y HN 0.320 nan 8.280 nan 0.000 0.596 429 P HA -0.049 nan 4.420 nan 0.000 0.265 429 P C -0.061 177.309 177.300 0.116 0.000 1.193 429 P CA 0.624 63.714 63.100 -0.016 0.000 0.765 429 P CB 0.514 32.151 31.700 -0.105 0.000 0.823 430 L N 1.399 122.669 121.223 0.078 0.000 2.731 430 L HA 0.209 4.550 4.340 0.000 0.000 0.240 430 L C -0.074 176.584 176.870 -0.354 0.000 1.120 430 L CA 0.198 54.956 54.840 -0.137 0.000 0.913 430 L CB 0.036 41.906 42.059 -0.316 0.000 1.213 430 L HN 0.365 nan 8.230 nan 0.000 0.515 431 Y N 0.201 120.525 120.300 0.041 0.000 2.805 431 Y HA 0.335 4.885 4.550 0.000 0.000 0.339 431 Y C 0.628 176.534 175.900 0.010 0.000 1.012 431 Y CA -0.668 57.457 58.100 0.041 0.000 1.262 431 Y CB 0.317 38.798 38.460 0.034 0.000 1.100 431 Y HN -0.006 nan 8.280 nan 0.000 0.559 432 N N 1.282 120.025 118.700 0.072 0.000 2.235 432 N HA 0.031 4.772 4.740 0.000 0.000 0.231 432 N C 1.294 176.791 175.510 -0.022 0.000 1.177 432 N CA 0.360 53.409 53.050 -0.001 0.000 0.874 432 N CB 1.317 39.746 38.487 -0.096 0.000 1.097 432 N HN 0.548 nan 8.380 nan 0.000 0.518 433 V N -1.296 118.633 119.914 0.025 0.000 3.431 433 V HA 0.062 4.182 4.120 0.000 0.000 0.253 433 V C 2.116 178.190 176.094 -0.032 0.000 1.184 433 V CA 1.124 63.430 62.300 0.011 0.000 1.104 433 V CB -0.208 31.671 31.823 0.093 0.000 0.799 433 V HN 0.160 nan 8.190 nan 0.000 0.462 434 S N 2.300 118.020 115.700 0.032 0.000 2.442 434 S HA -0.138 4.332 4.470 0.000 0.000 0.236 434 S C 1.749 176.276 174.600 -0.122 0.000 1.007 434 S CA 1.374 59.585 58.200 0.018 0.000 0.965 434 S CB -1.130 62.113 63.200 0.072 0.000 0.773 434 S HN 1.142 nan 8.310 nan 0.000 0.504 435 S N 1.159 116.777 115.700 -0.136 0.000 3.009 435 S HA 0.441 4.911 4.470 0.000 0.000 0.243 435 S C 0.149 174.590 174.600 -0.265 0.000 1.012 435 S CA -0.556 57.554 58.200 -0.151 0.000 1.113 435 S CB -0.960 62.184 63.200 -0.093 0.000 0.827 435 S HN 0.512 nan 8.310 nan 0.000 0.495 436 L N 0.000 120.927 121.223 -0.493 0.000 2.949 436 L HA 0.000 4.340 4.340 0.000 0.000 0.249 436 L CA 0.000 54.421 54.840 -0.698 0.000 0.813 436 L CB 0.000 41.385 42.059 -1.124 0.000 0.961 436 L HN 0.000 nan 8.230 nan 0.000 0.502