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 2cga_1_A DATA FIRST_RESID 1 DATA SEQUENCE cGVPAIQPVL SGLSRIVNGE EAVPGSWPWQ VSLQDKTGFH FcGGSLINEN DATA SEQUENCE WVVTAAHcGV TTSDVVVAGE FDQGSSSEKI QKLKIAKVFK NSKYNSLTIN DATA SEQUENCE NDITLLKLST AASFSQTVSA VcLPSASDDF AAGTTcVTTG WGLTRYTNAN DATA SEQUENCE TPDRLQQASL PLLSNTNcKK YWGTKIKDAM IcAGASGVSS cMGDSGGPLV DATA SEQUENCE cKKNGAWTLV GIVSWGSSTc STSTPGVYAR VTALVNWVQQ TLAAN 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 1 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.151 174.090 0.101 0.000 1.270 1 c CA 0.000 56.387 56.329 0.096 0.000 1.963 1 c CB 0.000 42.546 42.510 0.061 0.000 2.134 2 G N -0.258 108.598 108.800 0.094 0.000 2.238 2 G HA2 -0.138 3.823 3.960 0.000 0.000 0.270 2 G HA3 -0.138 3.823 3.960 0.000 0.000 0.270 2 G C -0.068 175.051 174.900 0.364 0.000 0.977 2 G CA 0.724 45.908 45.100 0.140 0.000 0.639 2 G HN 2.004 nan 8.290 nan 0.000 0.544 3 V N 2.622 122.719 119.914 0.305 0.000 2.305 3 V HA 0.422 4.542 4.120 0.000 0.000 0.275 3 V C -1.810 174.409 176.094 0.209 0.000 1.020 3 V CA -1.452 60.998 62.300 0.250 0.000 0.811 3 V CB 1.530 33.433 31.823 0.134 0.000 1.031 3 V HN 0.215 nan 8.190 nan 0.000 0.439 4 P HA 0.300 nan 4.420 nan 0.000 0.276 4 P C 0.879 178.165 177.300 -0.023 0.000 1.235 4 P CA -0.215 62.897 63.100 0.020 0.000 0.772 4 P CB 1.538 33.142 31.700 -0.161 0.000 0.871 5 A N 4.067 126.858 122.820 -0.047 0.000 1.978 5 A HA -0.103 4.217 4.320 0.000 0.000 0.220 5 A C 1.094 178.625 177.584 -0.087 0.000 1.170 5 A CA 1.121 53.127 52.037 -0.052 0.000 0.636 5 A CB -0.769 18.198 19.000 -0.056 0.000 0.810 5 A HN 0.601 nan 8.150 nan 0.000 0.448 6 I N 1.706 122.191 120.570 -0.143 0.000 2.388 6 I HA 0.112 4.282 4.170 0.000 0.000 0.281 6 I C -0.650 175.321 176.117 -0.243 0.000 1.046 6 I CA -0.760 60.431 61.300 -0.182 0.000 1.187 6 I CB 1.206 39.077 38.000 -0.214 0.000 1.351 6 I HN 0.303 nan 8.210 nan 0.000 0.472 7 Q N 6.880 126.573 119.800 -0.179 0.000 2.255 7 Q HA 0.197 4.537 4.340 0.000 0.000 0.280 7 Q C -2.382 173.464 176.000 -0.258 0.000 1.068 7 Q CA -1.700 54.003 55.803 -0.167 0.000 0.911 7 Q CB -0.287 28.404 28.738 -0.078 0.000 1.157 7 Q HN 0.291 nan 8.270 nan 0.000 0.380 8 P HA 0.046 nan 4.420 nan 0.000 0.268 8 P C -0.534 176.664 177.300 -0.170 0.000 1.204 8 P CA -0.132 62.677 63.100 -0.484 0.000 0.768 8 P CB 0.548 31.722 31.700 -0.876 0.000 0.842 9 V N 5.030 124.875 119.914 -0.115 0.000 2.347 9 V HA 0.276 4.396 4.120 0.000 0.000 0.280 9 V C 0.262 176.384 176.094 0.047 0.000 1.021 9 V CA -0.345 61.943 62.300 -0.019 0.000 0.847 9 V CB 0.685 32.490 31.823 -0.030 0.000 0.990 9 V HN 0.334 nan 8.190 nan 0.000 0.444 10 L N 5.613 126.887 121.223 0.086 0.000 2.316 10 L HA 0.593 4.933 4.340 0.000 0.000 0.280 10 L C 0.486 177.405 176.870 0.083 0.000 1.006 10 L CA -0.003 54.906 54.840 0.114 0.000 0.836 10 L CB 1.763 43.926 42.059 0.173 0.000 1.221 10 L HN 0.757 nan 8.230 nan 0.000 0.418 11 S N 1.179 116.918 115.700 0.065 0.000 2.745 11 S HA 0.521 4.991 4.470 0.000 0.000 0.292 11 S C 1.277 175.905 174.600 0.047 0.000 1.127 11 S CA -0.054 58.175 58.200 0.049 0.000 1.007 11 S CB 1.408 64.630 63.200 0.037 0.000 1.165 11 S HN 0.625 nan 8.310 nan 0.000 0.544 12 G N 0.019 108.841 108.800 0.037 0.000 2.450 12 G HA2 -0.112 3.848 3.960 0.000 0.000 0.220 12 G HA3 -0.112 3.848 3.960 0.000 0.000 0.220 12 G C 1.059 175.977 174.900 0.030 0.000 1.130 12 G CA 0.588 45.707 45.100 0.033 0.000 0.760 12 G HN 0.513 nan 8.290 nan 0.000 0.557 13 L N 1.972 123.213 121.223 0.029 0.000 2.353 13 L HA -0.034 4.306 4.340 0.000 0.000 0.220 13 L C 3.008 179.894 176.870 0.027 0.000 1.133 13 L CA 1.682 56.538 54.840 0.026 0.000 0.798 13 L CB -0.594 41.481 42.059 0.026 0.000 0.922 13 L HN 0.425 nan 8.230 nan 0.000 0.445 14 S N -1.524 114.197 115.700 0.035 0.000 2.515 14 S HA -0.095 4.375 4.470 0.000 0.000 0.231 14 S C 1.932 176.546 174.600 0.024 0.000 0.987 14 S CA 0.351 58.570 58.200 0.032 0.000 0.936 14 S CB -0.240 62.990 63.200 0.049 0.000 0.766 14 S HN 0.442 nan 8.310 nan 0.000 0.528 15 R N 0.635 121.151 120.500 0.026 0.000 2.334 15 R HA 0.438 4.778 4.340 0.000 0.000 0.216 15 R C 0.493 176.803 176.300 0.016 0.000 0.905 15 R CA 0.286 56.400 56.100 0.023 0.000 1.064 15 R CB 0.017 30.333 30.300 0.027 0.000 1.046 15 R HN 0.640 nan 8.270 nan 0.000 0.508 16 I N -5.242 115.337 120.570 0.015 0.000 3.239 16 I HA 0.416 4.586 4.170 0.000 0.000 0.314 16 I C 1.061 177.183 176.117 0.008 0.000 1.126 16 I CA -1.350 59.956 61.300 0.011 0.000 0.973 16 I CB 1.317 39.324 38.000 0.012 0.000 1.252 16 I HN -0.236 nan 8.210 nan 0.000 0.463 17 V N 0.692 120.609 119.914 0.005 0.000 0.687 17 V HA -0.427 3.693 4.120 0.000 0.000 0.092 17 V C 0.708 176.803 176.094 0.003 0.000 0.842 17 V CA 2.151 64.453 62.300 0.002 0.000 3.110 17 V CB -1.533 30.292 31.823 0.003 0.000 0.227 17 V HN 1.050 nan 8.190 nan 0.000 0.160 18 N N 1.688 120.391 118.700 0.005 0.000 2.351 18 N HA 0.478 5.218 4.740 0.000 0.000 0.254 18 N C 0.271 175.784 175.510 0.005 0.000 1.241 18 N CA 1.296 54.351 53.050 0.008 0.000 0.883 18 N CB 0.951 39.447 38.487 0.014 0.000 1.202 18 N HN 1.447 nan 8.380 nan 0.000 0.512 19 G N 1.538 110.341 108.800 0.005 0.000 2.632 19 G HA2 -0.206 3.754 3.960 0.000 0.000 0.224 19 G HA3 -0.206 3.754 3.960 0.000 0.000 0.224 19 G C -0.764 174.142 174.900 0.010 0.000 1.341 19 G CA -0.151 44.951 45.100 0.002 0.000 0.880 19 G HN 0.420 nan 8.290 nan 0.000 0.566 20 E N -0.846 119.361 120.200 0.012 0.000 2.429 20 E HA 0.657 5.007 4.350 0.000 0.000 0.276 20 E C -0.645 175.976 176.600 0.035 0.000 0.953 20 E CA -0.924 55.493 56.400 0.028 0.000 0.787 20 E CB 1.707 31.431 29.700 0.040 0.000 1.307 20 E HN 0.603 nan 8.360 nan 0.000 0.458 21 E N 0.410 120.644 120.200 0.057 0.000 2.384 21 E HA 0.294 4.644 4.350 0.000 0.000 0.266 21 E C -0.350 176.331 176.600 0.135 0.000 1.012 21 E CA -0.091 56.369 56.400 0.100 0.000 0.901 21 E CB 0.970 30.759 29.700 0.149 0.000 0.967 21 E HN 0.527 nan 8.360 nan 0.000 0.435 22 A N 2.777 125.711 122.820 0.192 0.000 2.366 22 A HA 0.188 4.508 4.320 0.000 0.000 0.249 22 A C -0.121 177.521 177.584 0.097 0.000 1.084 22 A CA -0.583 51.576 52.037 0.204 0.000 0.794 22 A CB 0.593 19.783 19.000 0.316 0.000 1.034 22 A HN 0.439 nan 8.150 nan 0.000 0.491 23 V N 3.427 123.300 119.914 -0.069 0.000 2.508 23 V HA 0.209 4.329 4.120 0.000 0.000 0.281 23 V C -1.916 173.948 176.094 -0.385 0.000 1.041 23 V CA -1.048 61.112 62.300 -0.233 0.000 1.016 23 V CB 0.706 32.395 31.823 -0.223 0.000 0.984 23 V HN 0.793 nan 8.190 nan 0.000 0.478 24 P HA 0.158 nan 4.420 nan 0.000 0.262 24 P C 0.968 178.041 177.300 -0.379 0.000 1.182 24 P CA 1.259 63.904 63.100 -0.759 0.000 0.761 24 P CB 0.548 31.601 31.700 -1.080 0.000 0.795 25 G N 2.715 111.360 108.800 -0.257 0.000 2.241 25 G HA2 -0.326 3.635 3.960 0.000 0.000 0.244 25 G HA3 -0.326 3.635 3.960 0.000 0.000 0.244 25 G C 1.155 175.858 174.900 -0.329 0.000 0.998 25 G CA 0.491 45.456 45.100 -0.226 0.000 0.621 25 G HN 0.642 nan 8.290 nan 0.000 0.519 26 S N -1.332 114.107 115.700 -0.435 0.000 2.522 26 S HA 0.162 4.632 4.470 0.000 0.000 0.227 26 S C 0.713 174.666 174.600 -1.077 0.000 0.986 26 S CA 0.786 58.570 58.200 -0.693 0.000 0.929 26 S CB -0.303 62.434 63.200 -0.771 0.000 0.769 26 S HN 0.646 nan 8.310 nan 0.000 0.529 27 W N 2.139 123.095 121.300 -0.573 0.000 2.149 27 W HA 0.457 5.118 4.660 0.000 0.000 0.291 27 W C -2.350 173.508 176.519 -1.101 0.000 0.875 27 W CA -2.202 54.547 57.345 -0.995 0.000 1.885 27 W CB 1.051 30.066 29.460 -0.742 0.000 2.062 27 W HN 0.117 nan 8.180 nan 0.000 0.391 28 P HA -0.144 nan 4.420 nan 0.000 0.230 28 P C 0.974 178.086 177.300 -0.313 0.000 1.158 28 P CA 1.226 64.039 63.100 -0.477 0.000 0.769 28 P CB -0.053 31.433 31.700 -0.356 0.000 0.807 29 W N -0.491 120.805 121.300 -0.006 0.000 2.770 29 W HA 0.267 4.927 4.660 0.000 0.000 0.256 29 W C 0.644 177.193 176.519 0.050 0.000 1.291 29 W CA -0.399 56.947 57.345 0.001 0.000 1.396 29 W CB -1.646 27.821 29.460 0.012 0.000 1.114 29 W HN -0.153 nan 8.180 nan 0.000 0.637 30 Q N 2.934 122.735 119.800 0.002 0.000 2.247 30 Q HA 0.247 4.588 4.340 0.000 0.000 0.288 30 Q C -0.179 175.933 176.000 0.186 0.000 1.079 30 Q CA 0.175 56.038 55.803 0.100 0.000 0.932 30 Q CB 0.739 29.441 28.738 -0.059 0.000 1.133 30 Q HN 0.279 nan 8.270 nan 0.000 0.377 31 V N 0.963 121.012 119.914 0.226 0.000 3.046 31 V HA 0.887 5.008 4.120 0.000 0.000 0.316 31 V C -0.660 175.584 176.094 0.249 0.000 1.104 31 V CA -0.549 61.876 62.300 0.208 0.000 1.006 31 V CB 2.057 33.961 31.823 0.135 0.000 1.058 31 V HN 0.736 nan 8.190 nan 0.000 0.440 32 S N 2.419 118.193 115.700 0.124 0.000 2.482 32 S HA 0.733 5.203 4.470 0.000 0.000 0.303 32 S C -0.805 173.756 174.600 -0.065 0.000 1.091 32 S CA -0.789 57.446 58.200 0.058 0.000 1.057 32 S CB 1.021 64.115 63.200 -0.176 0.000 1.031 32 S HN 0.839 nan 8.310 nan 0.000 0.485 33 L N 4.109 125.196 121.223 -0.227 0.000 2.282 33 L HA 0.547 4.887 4.340 0.000 0.000 0.288 33 L C 0.144 176.710 176.870 -0.506 0.000 1.033 33 L CA -0.499 54.068 54.840 -0.456 0.000 0.807 33 L CB 1.364 42.877 42.059 -0.909 0.000 1.209 33 L HN 0.705 nan 8.230 nan 0.000 0.423 34 Q N 1.173 120.888 119.800 -0.141 0.000 2.433 34 Q HA 0.308 4.648 4.340 0.000 0.000 0.279 34 Q C -1.133 175.081 176.000 0.356 0.000 1.105 34 Q CA -0.940 54.925 55.803 0.103 0.000 0.815 34 Q CB 2.951 31.709 28.738 0.034 0.000 1.403 34 Q HN 0.696 nan 8.270 nan 0.000 0.435 35 D N -0.587 120.017 120.400 0.341 0.000 2.451 35 D HA 0.055 4.695 4.640 0.000 0.000 0.259 35 D C 0.695 177.057 176.300 0.104 0.000 1.201 35 D CA -0.431 53.677 54.000 0.180 0.000 1.028 35 D CB 0.663 41.488 40.800 0.042 0.000 1.095 35 D HN 0.542 nan 8.370 nan 0.000 0.539 36 K N -1.256 119.179 120.400 0.058 0.000 2.077 36 K HA -0.294 4.027 4.320 0.000 0.000 0.213 36 K C 1.686 178.309 176.600 0.038 0.000 1.051 36 K CA 2.163 58.471 56.287 0.035 0.000 0.929 36 K CB -1.200 31.309 32.500 0.014 0.000 0.715 36 K HN 0.582 nan 8.250 nan 0.000 0.451 37 T N -3.112 111.471 114.554 0.048 0.000 3.100 37 T HA 0.247 4.598 4.350 0.000 0.000 0.253 37 T C 1.270 176.013 174.700 0.071 0.000 1.118 37 T CA 0.371 62.500 62.100 0.050 0.000 1.058 37 T CB 0.141 69.034 68.868 0.042 0.000 0.953 37 T HN 0.607 nan 8.240 nan 0.000 0.515 38 G N 1.027 109.883 108.800 0.092 0.000 2.130 38 G HA2 -0.187 3.773 3.960 0.000 0.000 0.216 38 G HA3 -0.187 3.773 3.960 0.000 0.000 0.216 38 G C -0.284 174.701 174.900 0.142 0.000 0.999 38 G CA -0.157 44.995 45.100 0.087 0.000 0.686 38 G HN 0.632 nan 8.290 nan 0.000 0.515 39 F N 2.682 122.674 119.950 0.070 0.000 2.444 39 F HA 0.572 5.099 4.527 0.000 0.000 0.360 39 F C 0.805 176.720 175.800 0.191 0.000 1.106 39 F CA -1.751 56.307 58.000 0.097 0.000 1.170 39 F CB 0.224 39.258 39.000 0.057 0.000 1.113 39 F HN 0.315 nan 8.300 nan 0.000 0.521 40 H N 7.505 126.218 119.070 -0.595 0.000 3.160 40 H HA 0.123 4.679 4.556 0.000 0.000 0.257 40 H C 0.223 175.052 175.328 -0.831 0.000 1.140 40 H CA 0.253 55.944 56.048 -0.594 0.000 1.492 40 H CB -0.154 29.338 29.762 -0.450 0.000 1.529 40 H HN 0.610 nan 8.280 nan 0.000 0.490 41 F N 1.224 120.548 119.950 -1.044 0.000 2.678 41 F HA 0.388 4.915 4.527 0.000 0.000 0.291 41 F C -0.032 175.420 175.800 -0.581 0.000 1.123 41 F CA -0.659 56.868 58.000 -0.788 0.000 1.395 41 F CB 0.079 38.852 39.000 -0.379 0.000 1.121 41 F HN 0.365 nan 8.300 nan 0.000 0.592 42 c N 0.541 118.515 118.600 -1.043 0.000 3.288 42 c HA 0.790 5.360 4.570 0.000 0.000 0.318 42 c C 0.590 174.396 174.090 -0.474 0.000 1.356 42 c CA -0.567 55.364 56.329 -0.664 0.000 1.359 42 c CB 1.184 43.347 42.510 -0.578 0.000 1.688 42 c HN 0.647 nan 8.230 nan 0.000 0.467 43 G N -0.148 108.541 108.800 -0.184 0.000 2.601 43 G HA2 0.843 4.804 3.960 0.000 0.000 0.317 43 G HA3 0.843 4.804 3.960 0.000 0.000 0.317 43 G C -0.447 174.444 174.900 -0.015 0.000 1.246 43 G CA 0.079 45.185 45.100 0.010 0.000 1.012 43 G HN 1.360 nan 8.290 nan 0.000 0.494 44 G N -1.637 107.202 108.800 0.065 0.000 2.608 44 G HA2 0.540 4.500 3.960 0.000 0.000 0.291 44 G HA3 0.540 4.500 3.960 0.000 0.000 0.291 44 G C -1.316 173.671 174.900 0.144 0.000 1.425 44 G CA -0.316 44.831 45.100 0.079 0.000 0.787 44 G HN 0.847 nan 8.290 nan 0.000 0.484 45 S N -0.543 115.251 115.700 0.157 0.000 2.500 45 S HA 0.591 5.061 4.470 0.000 0.000 0.301 45 S C -0.277 174.452 174.600 0.215 0.000 1.092 45 S CA -0.532 57.800 58.200 0.218 0.000 1.030 45 S CB 1.579 64.879 63.200 0.166 0.000 1.031 45 S HN 0.542 nan 8.310 nan 0.000 0.483 46 L N 3.232 124.615 121.223 0.267 0.000 2.367 46 L HA 0.360 4.700 4.340 0.000 0.000 0.275 46 L C 1.060 178.079 176.870 0.247 0.000 1.129 46 L CA -0.091 54.916 54.840 0.277 0.000 0.839 46 L CB 0.464 42.708 42.059 0.308 0.000 1.133 46 L HN 0.795 nan 8.230 nan 0.000 0.453 47 I N -0.056 120.665 120.570 0.252 0.000 4.187 47 I HA 0.285 4.455 4.170 0.000 0.000 0.326 47 I C 0.455 176.726 176.117 0.257 0.000 1.302 47 I CA -0.159 61.256 61.300 0.192 0.000 1.196 47 I CB 0.091 38.161 38.000 0.116 0.000 1.095 47 I HN 0.783 nan 8.210 nan 0.000 0.411 48 N N 0.722 119.644 118.700 0.370 0.000 3.373 48 N HA -0.001 4.739 4.740 0.000 0.000 0.275 48 N C -0.125 175.571 175.510 0.310 0.000 1.489 48 N CA -0.177 53.116 53.050 0.405 0.000 0.872 48 N CB 0.435 39.056 38.487 0.223 0.000 1.555 48 N HN 0.034 nan 8.380 nan 0.000 0.500 49 E N 0.181 120.298 120.200 -0.138 0.000 2.333 49 E HA -0.112 4.238 4.350 0.000 0.000 0.198 49 E C 0.136 176.707 176.600 -0.049 0.000 1.007 49 E CA 1.165 57.383 56.400 -0.303 0.000 0.845 49 E CB -0.394 28.946 29.700 -0.600 0.000 0.766 49 E HN 0.483 nan 8.360 nan 0.000 0.507 50 N N -0.802 117.922 118.700 0.039 0.000 2.227 50 N HA 0.064 4.804 4.740 0.000 0.000 0.196 50 N C -0.699 174.696 175.510 -0.192 0.000 1.142 50 N CA 0.160 53.169 53.050 -0.068 0.000 0.887 50 N CB 0.467 38.914 38.487 -0.066 0.000 1.022 50 N HN 0.100 nan 8.380 nan 0.000 0.500 51 W N 0.708 122.045 121.300 0.062 0.000 2.883 51 W HA 0.536 5.196 4.660 0.000 0.000 0.335 51 W C -0.731 175.848 176.519 0.101 0.000 1.083 51 W CA -0.553 56.833 57.345 0.070 0.000 1.233 51 W CB 1.291 30.769 29.460 0.029 0.000 1.412 51 W HN -0.436 nan 8.180 nan 0.000 0.490 52 V N 3.384 123.489 119.914 0.318 0.000 2.604 52 V HA 0.594 4.714 4.120 0.000 0.000 0.305 52 V C -0.483 175.759 176.094 0.247 0.000 1.043 52 V CA -1.164 61.280 62.300 0.240 0.000 0.888 52 V CB 1.658 33.578 31.823 0.161 0.000 0.995 52 V HN 0.299 nan 8.190 nan 0.000 0.429 53 V N 3.130 123.161 119.914 0.194 0.000 2.483 53 V HA 0.806 4.927 4.120 0.000 0.000 0.295 53 V C 0.138 176.307 176.094 0.125 0.000 1.035 53 V CA -0.092 62.312 62.300 0.173 0.000 0.896 53 V CB 1.501 33.406 31.823 0.136 0.000 0.986 53 V HN 1.012 nan 8.190 nan 0.000 0.447 54 T N 2.182 116.801 114.554 0.108 0.000 2.671 54 T HA 0.721 5.072 4.350 0.000 0.000 0.300 54 T C -0.925 173.787 174.700 0.020 0.000 1.238 54 T CA 0.151 62.278 62.100 0.043 0.000 1.020 54 T CB 1.745 70.609 68.868 -0.005 0.000 1.503 54 T HN 1.077 nan 8.240 nan 0.000 0.497 55 A N 0.764 123.553 122.820 -0.052 0.000 2.331 55 A HA 0.696 5.017 4.320 0.000 0.000 0.283 55 A C 1.516 178.984 177.584 -0.194 0.000 1.142 55 A CA 0.299 52.280 52.037 -0.093 0.000 0.812 55 A CB 0.176 19.086 19.000 -0.150 0.000 1.074 55 A HN 1.202 nan 8.150 nan 0.000 0.497 56 A N 1.704 124.383 122.820 -0.235 0.000 1.940 56 A HA -0.189 4.131 4.320 0.000 0.000 0.219 56 A C 1.787 179.084 177.584 -0.478 0.000 1.176 56 A CA 1.848 53.608 52.037 -0.462 0.000 0.631 56 A CB -0.983 17.442 19.000 -0.957 0.000 0.814 56 A HN 1.117 nan 8.150 nan 0.000 0.446 57 H N -1.668 117.215 119.070 -0.312 0.000 2.561 57 H HA -0.032 4.524 4.556 0.000 0.000 0.278 57 H C 1.661 176.984 175.328 -0.008 0.000 1.014 57 H CA 1.185 57.184 56.048 -0.081 0.000 1.211 57 H CB -0.976 28.835 29.762 0.082 0.000 1.365 57 H HN 0.413 nan 8.280 nan 0.000 0.594 58 c N 0.902 119.206 118.600 -0.495 0.000 2.432 58 c HA 0.126 4.696 4.570 0.000 0.000 0.282 58 c C 2.084 176.189 174.090 0.025 0.000 1.388 58 c CA 0.975 57.173 56.329 -0.218 0.000 1.777 58 c CB -1.173 41.233 42.510 -0.175 0.000 1.882 58 c HN 0.919 nan 8.230 nan 0.000 0.520 59 G N 0.831 109.614 108.800 -0.028 0.000 2.249 59 G HA2 -0.229 3.731 3.960 0.000 0.000 0.273 59 G HA3 -0.229 3.731 3.960 0.000 0.000 0.273 59 G C 0.084 175.006 174.900 0.036 0.000 1.036 59 G CA 0.346 45.445 45.100 -0.002 0.000 0.824 59 G HN 0.456 nan 8.290 nan 0.000 0.504 60 V N 0.953 120.927 119.914 0.101 0.000 2.720 60 V HA 0.430 4.550 4.120 0.000 0.000 0.307 60 V C 1.236 177.365 176.094 0.057 0.000 1.071 60 V CA 0.953 63.339 62.300 0.144 0.000 1.199 60 V CB 0.665 32.568 31.823 0.132 0.000 0.900 60 V HN 0.997 nan 8.190 nan 0.000 0.494 61 T N -0.218 114.368 114.554 0.052 0.000 2.926 61 T HA 0.375 4.725 4.350 0.000 0.000 0.289 61 T C 0.883 175.591 174.700 0.013 0.000 1.054 61 T CA 0.048 62.153 62.100 0.008 0.000 1.015 61 T CB 1.662 70.520 68.868 -0.015 0.000 1.167 61 T HN 0.817 nan 8.240 nan 0.000 0.526 62 T N -1.214 113.331 114.554 -0.014 0.000 3.227 62 T HA 0.054 4.404 4.350 0.000 0.000 0.257 62 T C 1.546 176.242 174.700 -0.006 0.000 1.162 62 T CA 0.575 62.664 62.100 -0.018 0.000 1.051 62 T CB -0.772 68.071 68.868 -0.041 0.000 0.953 62 T HN 0.468 nan 8.240 nan 0.000 0.535 63 S N 1.114 116.815 115.700 0.002 0.000 2.425 63 S HA 0.047 4.517 4.470 0.000 0.000 0.225 63 S C 0.756 175.375 174.600 0.032 0.000 1.024 63 S CA 0.019 58.223 58.200 0.007 0.000 0.951 63 S CB -0.154 63.043 63.200 -0.004 0.000 0.796 63 S HN 0.603 nan 8.310 nan 0.000 0.498 64 D N 1.392 121.831 120.400 0.065 0.000 2.400 64 D HA 0.191 4.832 4.640 0.000 0.000 0.238 64 D C -0.209 176.141 176.300 0.083 0.000 1.157 64 D CA 0.274 54.354 54.000 0.133 0.000 0.889 64 D CB 1.033 41.987 40.800 0.257 0.000 1.199 64 D HN 0.052 nan 8.370 nan 0.000 0.436 65 V N 1.326 121.287 119.914 0.078 0.000 2.769 65 V HA 0.376 4.496 4.120 0.000 0.000 0.312 65 V C -0.697 175.402 176.094 0.008 0.000 1.058 65 V CA -0.578 61.741 62.300 0.032 0.000 0.952 65 V CB 2.108 33.945 31.823 0.024 0.000 1.019 65 V HN 0.224 nan 8.190 nan 0.000 0.445 66 V N 6.492 126.407 119.914 0.002 0.000 2.370 66 V HA 0.430 4.550 4.120 0.000 0.000 0.279 66 V C -0.206 175.889 176.094 0.003 0.000 1.029 66 V CA -0.408 61.890 62.300 -0.003 0.000 0.870 66 V CB 1.610 33.443 31.823 0.017 0.000 0.984 66 V HN 0.691 nan 8.190 nan 0.000 0.451 67 V N 4.735 124.642 119.914 -0.011 0.000 2.370 67 V HA 0.799 4.920 4.120 0.000 0.000 0.279 67 V C 0.411 176.520 176.094 0.024 0.000 1.029 67 V CA -0.358 61.934 62.300 -0.014 0.000 0.870 67 V CB 1.364 33.145 31.823 -0.070 0.000 0.984 67 V HN 0.957 nan 8.190 nan 0.000 0.451 68 A N 3.276 126.122 122.820 0.044 0.000 2.374 68 A HA 0.819 5.139 4.320 0.000 0.000 0.317 68 A C 0.865 178.489 177.584 0.067 0.000 1.094 68 A CA -0.040 52.043 52.037 0.077 0.000 0.765 68 A CB 1.436 20.497 19.000 0.101 0.000 1.268 68 A HN 2.002 nan 8.150 nan 0.000 0.438 69 G N 0.468 109.316 108.800 0.080 0.000 2.132 69 G HA2 -0.185 3.775 3.960 0.000 0.000 0.234 69 G HA3 -0.185 3.775 3.960 0.000 0.000 0.234 69 G C 0.040 175.000 174.900 0.100 0.000 0.989 69 G CA 0.499 45.639 45.100 0.066 0.000 0.676 69 G HN 1.049 nan 8.290 nan 0.000 0.522 70 E N -1.106 119.183 120.200 0.148 0.000 2.343 70 E HA 0.667 5.017 4.350 0.000 0.000 0.269 70 E C 0.731 177.581 176.600 0.417 0.000 1.047 70 E CA -0.770 55.739 56.400 0.182 0.000 0.874 70 E CB 0.424 30.116 29.700 -0.014 0.000 1.033 70 E HN 0.267 nan 8.360 nan 0.000 0.409 71 F N 2.531 122.600 119.950 0.197 0.000 2.423 71 F HA 0.264 4.791 4.527 0.000 0.000 0.269 71 F C -0.058 175.941 175.800 0.331 0.000 0.880 71 F CA -0.108 58.048 58.000 0.261 0.000 1.134 71 F CB 0.562 39.625 39.000 0.104 0.000 1.143 71 F HN 0.403 nan 8.300 nan 0.000 0.802 72 D N 1.072 121.461 120.400 -0.018 0.000 2.392 72 D HA 0.186 4.826 4.640 0.000 0.000 0.228 72 D C 0.555 176.785 176.300 -0.117 0.000 1.074 72 D CA -0.007 53.886 54.000 -0.177 0.000 0.838 72 D CB 1.707 42.463 40.800 -0.072 0.000 1.067 72 D HN 0.408 nan 8.370 nan 0.000 0.511 73 Q N 2.032 121.696 119.800 -0.227 0.000 2.226 73 Q HA -0.062 4.278 4.340 0.000 0.000 0.204 73 Q C 1.582 177.482 176.000 -0.167 0.000 0.975 73 Q CA 1.129 56.751 55.803 -0.301 0.000 0.866 73 Q CB 0.188 28.657 28.738 -0.449 0.000 0.915 73 Q HN 0.571 nan 8.270 nan 0.000 0.440 74 G N 0.310 109.043 108.800 -0.113 0.000 3.026 74 G HA2 -0.034 3.926 3.960 0.000 0.000 0.208 74 G HA3 -0.034 3.926 3.960 0.000 0.000 0.208 74 G C 0.168 175.046 174.900 -0.037 0.000 1.169 74 G CA -0.062 45.000 45.100 -0.064 0.000 0.788 74 G HN 0.130 nan 8.290 nan 0.000 0.533 75 S N -0.578 115.103 115.700 -0.033 0.000 2.437 75 S HA 0.470 4.941 4.470 0.000 0.000 0.305 75 S C 0.786 175.380 174.600 -0.009 0.000 1.109 75 S CA -0.338 57.861 58.200 -0.002 0.000 1.099 75 S CB 1.704 64.925 63.200 0.035 0.000 1.004 75 S HN -0.012 nan 8.310 nan 0.000 0.475 76 S N 3.215 118.913 115.700 -0.005 0.000 2.577 76 S HA 0.173 4.643 4.470 0.000 0.000 0.219 76 S C 1.151 175.752 174.600 0.002 0.000 0.962 76 S CA 0.069 58.265 58.200 -0.006 0.000 0.921 76 S CB -0.137 63.058 63.200 -0.007 0.000 0.789 76 S HN 0.650 nan 8.310 nan 0.000 0.497 77 S N 0.987 116.694 115.700 0.010 0.000 2.572 77 S HA 0.319 4.789 4.470 0.000 0.000 0.228 77 S C -0.064 174.548 174.600 0.021 0.000 0.963 77 S CA -0.455 57.754 58.200 0.015 0.000 0.939 77 S CB 0.048 63.259 63.200 0.018 0.000 0.804 77 S HN 0.534 nan 8.310 nan 0.000 0.480 78 E N 1.576 121.789 120.200 0.023 0.000 2.191 78 E HA 0.230 4.581 4.350 0.000 0.000 0.278 78 E C -0.661 175.951 176.600 0.019 0.000 0.972 78 E CA -0.456 55.962 56.400 0.030 0.000 0.804 78 E CB 1.051 30.782 29.700 0.051 0.000 1.110 78 E HN 0.189 nan 8.360 nan 0.000 0.394 79 K N 3.947 124.359 120.400 0.019 0.000 2.111 79 K HA 0.191 4.511 4.320 0.000 0.000 0.249 79 K C 0.186 176.798 176.600 0.020 0.000 1.157 79 K CA -0.018 56.278 56.287 0.016 0.000 1.048 79 K CB -0.619 31.889 32.500 0.013 0.000 1.498 79 K HN 0.430 nan 8.250 nan 0.000 0.344 80 I N -1.619 118.961 120.570 0.017 0.000 2.783 80 I HA 0.274 4.444 4.170 0.000 0.000 0.312 80 I C -0.500 175.628 176.117 0.019 0.000 0.988 80 I CA -1.114 60.198 61.300 0.019 0.000 1.182 80 I CB 1.166 39.168 38.000 0.003 0.000 1.368 80 I HN 0.240 nan 8.210 nan 0.000 0.511 81 Q N 2.999 122.815 119.800 0.027 0.000 2.333 81 Q HA 0.440 4.780 4.340 0.000 0.000 0.265 81 Q C -1.375 174.637 176.000 0.020 0.000 0.989 81 Q CA -0.721 55.099 55.803 0.029 0.000 0.842 81 Q CB 2.183 30.951 28.738 0.050 0.000 1.262 81 Q HN 0.500 nan 8.270 nan 0.000 0.451 82 K N 3.403 123.809 120.400 0.011 0.000 2.281 82 K HA 0.451 4.771 4.320 0.000 0.000 0.272 82 K C -0.876 175.728 176.600 0.007 0.000 1.048 82 K CA -0.251 56.039 56.287 0.005 0.000 0.898 82 K CB 1.019 33.518 32.500 -0.002 0.000 1.128 82 K HN 0.370 nan 8.250 nan 0.000 0.460 83 L N 3.249 124.478 121.223 0.010 0.000 2.329 83 L HA 0.433 4.774 4.340 0.000 0.000 0.279 83 L C -0.088 176.781 176.870 -0.001 0.000 1.014 83 L CA -0.923 53.921 54.840 0.007 0.000 0.814 83 L CB 1.473 43.542 42.059 0.018 0.000 1.257 83 L HN 0.397 nan 8.230 nan 0.000 0.424 84 K N 3.037 123.430 120.400 -0.011 0.000 2.098 84 K HA 0.600 4.920 4.320 0.000 0.000 0.261 84 K C -0.790 175.792 176.600 -0.029 0.000 0.987 84 K CA -0.566 55.712 56.287 -0.015 0.000 0.916 84 K CB 1.819 34.310 32.500 -0.016 0.000 1.039 84 K HN 0.417 nan 8.250 nan 0.000 0.455 85 I N 2.093 122.646 120.570 -0.029 0.000 2.336 85 I HA 0.105 4.276 4.170 0.000 0.000 0.292 85 I C 0.898 176.978 176.117 -0.062 0.000 0.991 85 I CA -0.208 61.064 61.300 -0.046 0.000 1.227 85 I CB 1.753 39.739 38.000 -0.023 0.000 1.366 85 I HN 0.818 nan 8.210 nan 0.000 0.466 86 A N 6.910 129.676 122.820 -0.091 0.000 1.835 86 A HA 0.144 4.464 4.320 0.000 0.000 0.213 86 A C 0.951 178.473 177.584 -0.104 0.000 1.210 86 A CA 1.138 53.120 52.037 -0.091 0.000 0.605 86 A CB 0.212 19.147 19.000 -0.108 0.000 0.860 86 A HN 0.662 nan 8.150 nan 0.000 0.447 87 K N -1.155 119.163 120.400 -0.137 0.000 2.482 87 K HA 0.610 4.930 4.320 0.000 0.000 0.257 87 K C -1.950 174.488 176.600 -0.271 0.000 0.969 87 K CA -0.598 55.538 56.287 -0.253 0.000 0.842 87 K CB 2.635 34.866 32.500 -0.447 0.000 1.359 87 K HN 0.049 nan 8.250 nan 0.000 0.441 88 V N 2.578 122.264 119.914 -0.380 0.000 2.444 88 V HA 0.430 4.550 4.120 0.000 0.000 0.294 88 V C -1.179 174.736 176.094 -0.298 0.000 1.022 88 V CA -0.726 61.459 62.300 -0.191 0.000 0.850 88 V CB 0.950 32.730 31.823 -0.071 0.000 0.992 88 V HN 0.574 nan 8.190 nan 0.000 0.426 89 F N 3.748 123.821 119.950 0.206 0.000 2.359 89 F HA 0.450 4.977 4.527 0.000 0.000 0.370 89 F C 0.502 176.515 175.800 0.356 0.000 1.077 89 F CA -0.546 57.625 58.000 0.285 0.000 1.136 89 F CB 1.162 40.359 39.000 0.328 0.000 1.387 89 F HN 0.361 nan 8.300 nan 0.000 0.468 90 K N 2.250 122.842 120.400 0.321 0.000 2.326 90 K HA 0.065 4.385 4.320 0.000 0.000 0.275 90 K C 0.351 177.050 176.600 0.165 0.000 1.018 90 K CA -0.474 55.925 56.287 0.187 0.000 0.962 90 K CB 0.538 33.071 32.500 0.054 0.000 0.953 90 K HN 0.431 nan 8.250 nan 0.000 0.475 91 N N 1.897 120.441 118.700 -0.259 0.000 2.452 91 N HA -0.070 4.670 4.740 0.000 0.000 0.266 91 N C 0.457 175.856 175.510 -0.186 0.000 1.209 91 N CA 0.241 52.909 53.050 -0.636 0.000 0.929 91 N CB 0.961 38.719 38.487 -1.215 0.000 1.063 91 N HN 0.696 nan 8.380 nan 0.000 0.472 92 S N 3.133 118.788 115.700 -0.076 0.000 2.561 92 S HA 0.020 4.490 4.470 0.000 0.000 0.225 92 S C 0.906 175.512 174.600 0.009 0.000 0.977 92 S CA 0.594 58.816 58.200 0.037 0.000 0.926 92 S CB 0.026 63.283 63.200 0.094 0.000 0.769 92 S HN 0.586 nan 8.310 nan 0.000 0.533 93 K N 0.635 121.003 120.400 -0.054 0.000 2.437 93 K HA 0.146 4.466 4.320 0.000 0.000 0.198 93 K C -0.367 176.222 176.600 -0.017 0.000 1.024 93 K CA -0.361 55.903 56.287 -0.038 0.000 1.148 93 K CB -0.061 32.406 32.500 -0.056 0.000 0.860 93 K HN 0.541 nan 8.250 nan 0.000 0.515 94 Y N 2.426 122.662 120.300 -0.107 0.000 2.569 94 Y HA 0.030 4.581 4.550 0.000 0.000 0.332 94 Y C -0.227 175.645 175.900 -0.046 0.000 1.120 94 Y CA -0.738 57.315 58.100 -0.079 0.000 1.416 94 Y CB 0.208 38.623 38.460 -0.075 0.000 1.210 94 Y HN -0.055 nan 8.280 nan 0.000 0.528 95 N N 3.802 122.091 118.700 -0.685 0.000 2.558 95 N HA 0.070 4.810 4.740 0.000 0.000 0.242 95 N C 0.132 175.134 175.510 -0.847 0.000 0.979 95 N CA 0.099 52.811 53.050 -0.564 0.000 0.931 95 N CB 0.905 39.221 38.487 -0.284 0.000 1.122 95 N HN 0.697 nan 8.380 nan 0.000 0.508 96 S N 2.420 117.634 115.700 -0.809 0.000 2.595 96 S HA -0.053 4.417 4.470 0.000 0.000 0.235 96 S C 1.329 175.751 174.600 -0.297 0.000 0.974 96 S CA 0.340 58.199 58.200 -0.569 0.000 0.942 96 S CB -0.007 63.062 63.200 -0.218 0.000 0.766 96 S HN 0.430 nan 8.310 nan 0.000 0.536 97 L N 1.711 122.768 121.223 -0.277 0.000 2.316 97 L HA 0.201 4.541 4.340 0.000 0.000 0.207 97 L C 2.590 179.327 176.870 -0.221 0.000 1.070 97 L CA 1.607 56.326 54.840 -0.201 0.000 0.820 97 L CB -0.688 41.281 42.059 -0.150 0.000 0.992 97 L HN 0.596 nan 8.230 nan 0.000 0.466 98 T N -4.003 110.413 114.554 -0.231 0.000 3.086 98 T HA 0.194 4.544 4.350 0.000 0.000 0.250 98 T C 1.129 175.681 174.700 -0.247 0.000 1.074 98 T CA 0.023 61.990 62.100 -0.222 0.000 0.988 98 T CB -0.118 68.664 68.868 -0.143 0.000 0.988 98 T HN 0.173 nan 8.240 nan 0.000 0.530 99 I N 0.339 120.756 120.570 -0.255 0.000 5.761 99 I HA -0.265 3.905 4.170 0.000 0.000 0.135 99 I C 0.340 176.489 176.117 0.055 0.000 1.816 99 I CA 0.257 61.491 61.300 -0.110 0.000 2.044 99 I CB -2.510 35.367 38.000 -0.204 0.000 3.387 99 I HN 0.537 nan 8.210 nan 0.000 0.171 100 N N 2.480 121.163 118.700 -0.028 0.000 2.503 100 N HA 0.109 4.849 4.740 0.000 0.000 0.267 100 N C 0.445 176.007 175.510 0.086 0.000 1.214 100 N CA -0.039 53.039 53.050 0.046 0.000 0.959 100 N CB 0.453 38.943 38.487 0.005 0.000 1.142 100 N HN 0.272 nan 8.380 nan 0.000 0.455 101 N N 1.753 120.511 118.700 0.096 0.000 2.746 101 N HA -0.186 4.554 4.740 0.000 0.000 0.250 101 N C -1.360 174.227 175.510 0.128 0.000 1.055 101 N CA 0.589 53.678 53.050 0.066 0.000 0.699 101 N CB -1.108 37.381 38.487 0.003 0.000 0.919 101 N HN 0.641 nan 8.380 nan 0.000 0.548 102 D N 1.221 121.719 120.400 0.163 0.000 2.619 102 D HA 0.394 5.034 4.640 0.000 0.000 0.224 102 D C 0.015 176.327 176.300 0.020 0.000 1.133 102 D CA 0.024 54.125 54.000 0.168 0.000 1.017 102 D CB -0.190 40.775 40.800 0.275 0.000 1.077 102 D HN 0.494 nan 8.370 nan 0.000 0.503 103 I N 0.724 121.237 120.570 -0.095 0.000 2.752 103 I HA 0.331 4.501 4.170 0.000 0.000 0.295 103 I C -1.293 174.776 176.117 -0.080 0.000 1.219 103 I CA -0.356 60.906 61.300 -0.062 0.000 1.030 103 I CB 2.289 40.277 38.000 -0.019 0.000 1.259 103 I HN -0.081 nan 8.210 nan 0.000 0.423 104 T N 7.042 121.645 114.554 0.081 0.000 2.912 104 T HA 0.553 4.903 4.350 0.000 0.000 0.299 104 T C -0.845 174.074 174.700 0.365 0.000 1.052 104 T CA -0.442 61.790 62.100 0.220 0.000 0.996 104 T CB 1.803 70.723 68.868 0.087 0.000 1.070 104 T HN 0.325 nan 8.240 nan 0.000 0.465 105 L N 3.471 125.018 121.223 0.539 0.000 2.295 105 L HA 0.612 4.952 4.340 0.000 0.000 0.285 105 L C -0.704 176.485 176.870 0.532 0.000 1.035 105 L CA -0.882 54.270 54.840 0.521 0.000 0.806 105 L CB 1.043 43.402 42.059 0.500 0.000 1.214 105 L HN 0.371 nan 8.230 nan 0.000 0.426 106 L N 3.288 124.751 121.223 0.400 0.000 2.296 106 L HA 0.476 4.816 4.340 0.000 0.000 0.286 106 L C -0.240 176.648 176.870 0.029 0.000 1.023 106 L CA -0.728 54.245 54.840 0.223 0.000 0.812 106 L CB 1.509 43.635 42.059 0.111 0.000 1.223 106 L HN 0.416 nan 8.230 nan 0.000 0.421 107 K N 4.168 124.433 120.400 -0.225 0.000 2.248 107 K HA 0.475 4.795 4.320 0.000 0.000 0.281 107 K C -0.797 175.572 176.600 -0.384 0.000 1.054 107 K CA -0.174 55.647 56.287 -0.777 0.000 0.903 107 K CB 0.621 32.592 32.500 -0.881 0.000 1.077 107 K HN 0.501 nan 8.250 nan 0.000 0.474 108 L N 4.030 125.049 121.223 -0.341 0.000 2.416 108 L HA 0.112 4.453 4.340 0.000 0.000 0.272 108 L C 1.032 177.809 176.870 -0.155 0.000 1.161 108 L CA -0.270 54.466 54.840 -0.174 0.000 0.845 108 L CB 1.233 43.225 42.059 -0.110 0.000 1.119 108 L HN 0.834 nan 8.230 nan 0.000 0.464 109 S N 0.233 115.873 115.700 -0.100 0.000 2.406 109 S HA -0.070 4.400 4.470 0.000 0.000 0.228 109 S C 0.825 175.387 174.600 -0.063 0.000 1.020 109 S CA 1.153 59.307 58.200 -0.077 0.000 0.965 109 S CB -0.116 63.053 63.200 -0.052 0.000 0.798 109 S HN 0.857 nan 8.310 nan 0.000 0.488 110 T N 0.263 114.784 114.554 -0.056 0.000 2.833 110 T HA 0.755 5.105 4.350 0.000 0.000 0.297 110 T C -0.328 174.347 174.700 -0.041 0.000 1.015 110 T CA -0.780 61.295 62.100 -0.041 0.000 0.963 110 T CB 1.381 70.234 68.868 -0.024 0.000 0.955 110 T HN 0.190 nan 8.240 nan 0.000 0.449 111 A N 3.500 126.289 122.820 -0.051 0.000 2.561 111 A HA 0.562 4.882 4.320 0.000 0.000 0.234 111 A C 1.112 178.678 177.584 -0.029 0.000 1.055 111 A CA -0.051 51.952 52.037 -0.057 0.000 0.756 111 A CB -0.631 18.322 19.000 -0.078 0.000 0.986 111 A HN 1.627 nan 8.150 nan 0.000 0.505 112 A N 2.247 125.062 122.820 -0.010 0.000 2.462 112 A HA 0.466 4.787 4.320 0.000 0.000 0.243 112 A C 0.836 178.428 177.584 0.013 0.000 1.076 112 A CA 0.631 52.704 52.037 0.061 0.000 0.773 112 A CB 0.027 19.160 19.000 0.221 0.000 1.010 112 A HN 1.791 nan 8.150 nan 0.000 0.493 113 S N 2.968 118.726 115.700 0.096 0.000 2.488 113 S HA 0.527 4.997 4.470 0.000 0.000 0.310 113 S C -0.550 174.194 174.600 0.240 0.000 1.093 113 S CA -0.675 57.579 58.200 0.091 0.000 1.129 113 S CB -0.641 62.597 63.200 0.063 0.000 0.989 113 S HN 0.368 nan 8.310 nan 0.000 0.479 114 F N 3.843 123.817 119.950 0.040 0.000 2.578 114 F HA 0.395 4.923 4.527 0.001 0.000 0.376 114 F C 1.384 177.203 175.800 0.032 0.000 1.085 114 F CA -0.600 57.427 58.000 0.045 0.000 1.260 114 F CB 0.342 39.377 39.000 0.058 0.000 1.095 114 F HN 0.740 nan 8.300 nan 0.000 0.573 115 S N 2.163 117.976 115.700 0.188 0.000 2.819 115 S HA 0.277 4.747 4.470 0.000 0.000 0.299 115 S C 0.464 175.077 174.600 0.021 0.000 1.192 115 S CA -0.802 57.448 58.200 0.084 0.000 0.847 115 S CB 1.649 64.886 63.200 0.061 0.000 1.224 115 S HN 0.536 nan 8.310 nan 0.000 0.537 116 Q N 0.151 119.950 119.800 -0.001 0.000 2.226 116 Q HA -0.069 4.271 4.340 0.000 0.000 0.204 116 Q C 1.479 177.435 176.000 -0.074 0.000 0.975 116 Q CA 1.942 57.723 55.803 -0.036 0.000 0.866 116 Q CB -0.275 28.440 28.738 -0.038 0.000 0.915 116 Q HN 0.915 nan 8.270 nan 0.000 0.440 117 T N -4.509 110.007 114.554 -0.063 0.000 3.040 117 T HA 0.287 4.637 4.350 0.000 0.000 0.266 117 T C 0.039 174.684 174.700 -0.093 0.000 1.005 117 T CA -0.350 61.694 62.100 -0.094 0.000 0.906 117 T CB 0.686 69.515 68.868 -0.065 0.000 1.082 117 T HN -0.122 nan 8.240 nan 0.000 0.531 118 V N 2.744 122.613 119.914 -0.074 0.000 2.443 118 V HA 0.793 4.913 4.120 0.000 0.000 0.293 118 V C -0.398 175.498 176.094 -0.329 0.000 1.021 118 V CA -0.264 61.981 62.300 -0.091 0.000 0.848 118 V CB 1.194 33.055 31.823 0.064 0.000 0.998 118 V HN 0.750 nan 8.190 nan 0.000 0.424 119 S N 3.722 119.090 115.700 -0.553 0.000 2.655 119 S HA 0.901 5.372 4.470 0.000 0.000 0.266 119 S C -0.708 173.552 174.600 -0.568 0.000 1.149 119 S CA -0.262 57.270 58.200 -1.113 0.000 0.818 119 S CB 1.700 64.606 63.200 -0.491 0.000 1.130 119 S HN 1.423 nan 8.310 nan 0.000 0.476 120 A N 0.377 122.975 122.820 -0.371 0.000 2.303 120 A HA 0.803 5.123 4.320 0.000 0.000 0.317 120 A C -0.079 177.602 177.584 0.161 0.000 1.149 120 A CA -0.718 51.365 52.037 0.077 0.000 0.822 120 A CB 1.116 20.240 19.000 0.206 0.000 1.131 120 A HN 1.440 nan 8.150 nan 0.000 0.493 121 V N 1.804 121.691 119.914 -0.046 0.000 2.686 121 V HA 0.302 4.422 4.120 0.000 0.000 0.295 121 V C 0.377 176.324 176.094 -0.246 0.000 1.057 121 V CA -0.565 61.389 62.300 -0.577 0.000 1.012 121 V CB 0.746 31.934 31.823 -1.058 0.000 1.006 121 V HN 1.051 nan 8.190 nan 0.000 0.477 122 c N 5.913 124.383 118.600 -0.217 0.000 2.595 122 c HA 0.430 5.000 4.570 0.000 0.000 0.384 122 c C 0.256 174.292 174.090 -0.090 0.000 1.289 122 c CA -0.713 55.562 56.329 -0.091 0.000 2.372 122 c CB -0.095 42.391 42.510 -0.040 0.000 2.593 122 c HN 0.730 nan 8.230 nan 0.000 0.639 123 L N 3.320 124.519 121.223 -0.040 0.000 2.325 123 L HA 0.425 4.765 4.340 0.000 0.000 0.278 123 L C -1.809 175.070 176.870 0.016 0.000 1.023 123 L CA -1.359 53.466 54.840 -0.024 0.000 0.811 123 L CB 1.387 43.434 42.059 -0.020 0.000 1.249 123 L HN 0.507 nan 8.230 nan 0.000 0.431 124 P HA 0.126 nan 4.420 nan 0.000 0.271 124 P C -0.701 176.646 177.300 0.079 0.000 1.244 124 P CA -0.422 62.759 63.100 0.135 0.000 0.793 124 P CB 0.517 32.358 31.700 0.235 0.000 0.984 125 S N -0.290 115.450 115.700 0.067 0.000 2.632 125 S HA 0.341 4.811 4.470 0.000 0.000 0.267 125 S C 1.561 176.190 174.600 0.049 0.000 1.276 125 S CA -0.070 58.150 58.200 0.034 0.000 0.998 125 S CB 0.758 63.964 63.200 0.010 0.000 0.953 125 S HN 0.585 nan 8.310 nan 0.000 0.547 126 A N 1.295 124.137 122.820 0.037 0.000 2.125 126 A HA -0.067 4.253 4.320 0.000 0.000 0.219 126 A C 1.937 179.543 177.584 0.036 0.000 1.156 126 A CA 1.518 53.581 52.037 0.043 0.000 0.671 126 A CB -0.734 18.287 19.000 0.036 0.000 0.794 126 A HN 0.828 nan 8.150 nan 0.000 0.459 127 S N -0.995 114.717 115.700 0.020 0.000 2.540 127 S HA 0.116 4.586 4.470 0.000 0.000 0.218 127 S C -0.114 174.475 174.600 -0.018 0.000 0.977 127 S CA -0.421 57.781 58.200 0.002 0.000 0.918 127 S CB -0.108 63.086 63.200 -0.010 0.000 0.806 127 S HN 0.340 nan 8.310 nan 0.000 0.496 128 D N 3.019 123.415 120.400 -0.007 0.000 2.458 128 D HA 0.244 4.884 4.640 0.000 0.000 0.243 128 D C -0.805 175.446 176.300 -0.082 0.000 1.146 128 D CA 0.666 54.614 54.000 -0.086 0.000 0.877 128 D CB 0.963 41.755 40.800 -0.013 0.000 1.176 128 D HN 0.366 nan 8.370 nan 0.000 0.461 129 D N 1.590 121.865 120.400 -0.209 0.000 2.303 129 D HA 0.257 4.897 4.640 0.000 0.000 0.236 129 D C -1.164 174.944 176.300 -0.321 0.000 1.068 129 D CA -0.485 53.427 54.000 -0.146 0.000 0.830 129 D CB 0.359 41.100 40.800 -0.099 0.000 1.109 129 D HN 0.082 nan 8.370 nan 0.000 0.496 130 F N 2.878 122.819 119.950 -0.015 0.000 2.325 130 F HA 0.504 5.032 4.527 0.000 0.000 0.369 130 F C 0.805 176.597 175.800 -0.014 0.000 1.095 130 F CA -0.979 57.009 58.000 -0.020 0.000 1.082 130 F CB 1.274 40.258 39.000 -0.026 0.000 1.289 130 F HN 0.378 nan 8.300 nan 0.000 0.462 131 A N 2.434 125.305 122.820 0.085 0.000 2.555 131 A HA 0.481 4.801 4.320 0.000 0.000 0.233 131 A C 0.552 178.179 177.584 0.071 0.000 1.060 131 A CA -0.059 52.012 52.037 0.056 0.000 0.759 131 A CB -0.071 18.944 19.000 0.026 0.000 0.995 131 A HN 0.908 nan 8.150 nan 0.000 0.506 132 A N 0.939 123.792 122.820 0.054 0.000 2.540 132 A HA 0.478 4.798 4.320 0.000 0.000 0.239 132 A C 1.703 179.312 177.584 0.041 0.000 1.061 132 A CA 0.891 52.956 52.037 0.048 0.000 0.758 132 A CB -0.757 18.270 19.000 0.045 0.000 0.991 132 A HN 2.793 nan 8.150 nan 0.000 0.502 133 G N 1.810 110.633 108.800 0.039 0.000 2.199 133 G HA2 -0.224 3.736 3.960 0.000 0.000 0.254 133 G HA3 -0.224 3.736 3.960 0.000 0.000 0.254 133 G C 0.534 175.455 174.900 0.036 0.000 0.982 133 G CA 0.504 45.624 45.100 0.034 0.000 0.632 133 G HN 1.229 nan 8.290 nan 0.000 0.529 134 T N 2.484 117.066 114.554 0.045 0.000 2.902 134 T HA 0.431 4.781 4.350 0.000 0.000 0.301 134 T C 0.647 175.375 174.700 0.047 0.000 1.012 134 T CA 1.078 63.211 62.100 0.055 0.000 1.151 134 T CB 0.872 69.795 68.868 0.092 0.000 0.946 134 T HN 0.253 nan 8.240 nan 0.000 0.542 135 T N 4.406 118.990 114.554 0.050 0.000 2.749 135 T HA 0.389 4.739 4.350 0.000 0.000 0.295 135 T C 0.202 174.949 174.700 0.079 0.000 0.936 135 T CA -0.508 61.624 62.100 0.054 0.000 1.060 135 T CB -0.045 68.861 68.868 0.063 0.000 0.904 135 T HN 0.678 nan 8.240 nan 0.000 0.500 136 c N 2.704 121.336 118.600 0.054 0.000 2.973 136 c HA 0.816 5.387 4.570 0.000 0.000 0.329 136 c C -0.154 173.955 174.090 0.031 0.000 1.327 136 c CA -0.755 55.615 56.329 0.069 0.000 1.632 136 c CB 1.773 44.254 42.510 -0.048 0.000 2.098 136 c HN 0.610 nan 8.230 nan 0.000 0.469 137 V N 0.979 120.890 119.914 -0.005 0.000 2.487 137 V HA 0.632 4.752 4.120 0.000 0.000 0.298 137 V C -0.076 175.839 176.094 -0.299 0.000 1.028 137 V CA -0.080 62.119 62.300 -0.168 0.000 0.860 137 V CB 1.680 33.334 31.823 -0.281 0.000 0.991 137 V HN 0.952 nan 8.190 nan 0.000 0.427 138 T N 3.465 117.848 114.554 -0.285 0.000 2.807 138 T HA 0.724 5.074 4.350 0.000 0.000 0.279 138 T C -0.208 174.281 174.700 -0.351 0.000 0.993 138 T CA -0.136 61.808 62.100 -0.259 0.000 0.970 138 T CB 1.184 70.002 68.868 -0.082 0.000 0.950 138 T HN 0.994 nan 8.240 nan 0.000 0.441 139 T N 1.237 115.549 114.554 -0.403 0.000 2.916 139 T HA 0.956 5.306 4.350 0.000 0.000 0.292 139 T C 0.182 174.669 174.700 -0.356 0.000 1.064 139 T CA -0.292 61.519 62.100 -0.482 0.000 1.011 139 T CB 1.734 70.122 68.868 -0.800 0.000 1.152 139 T HN 1.170 nan 8.240 nan 0.000 0.510 140 G N -0.609 107.925 108.800 -0.443 0.000 2.341 140 G HA2 0.304 4.264 3.960 0.000 0.000 0.293 140 G HA3 0.304 4.264 3.960 0.000 0.000 0.293 140 G C -1.343 173.274 174.900 -0.472 0.000 1.298 140 G CA -0.772 44.070 45.100 -0.430 0.000 0.868 140 G HN 0.674 nan 8.290 nan 0.000 0.540 141 W N 0.990 122.275 121.300 -0.026 0.000 2.966 141 W HA 0.299 4.959 4.660 0.000 0.000 0.406 141 W C 1.684 178.212 176.519 0.016 0.000 1.027 141 W CA 0.217 57.529 57.345 -0.056 0.000 1.930 141 W CB 0.747 30.084 29.460 -0.205 0.000 1.144 141 W HN 0.869 nan 8.180 nan 0.000 0.626 142 G N 0.754 109.658 108.800 0.173 0.000 2.479 142 G HA2 -0.240 3.720 3.960 0.000 0.000 0.220 142 G HA3 -0.240 3.720 3.960 0.000 0.000 0.220 142 G C 1.350 176.301 174.900 0.085 0.000 1.115 142 G CA 0.573 45.742 45.100 0.116 0.000 0.757 142 G HN 0.032 nan 8.290 nan 0.000 0.560 143 L N 1.616 122.921 121.223 0.138 0.000 2.275 143 L HA 0.012 4.352 4.340 0.000 0.000 0.215 143 L C 3.080 180.046 176.870 0.160 0.000 1.119 143 L CA 1.931 56.900 54.840 0.216 0.000 0.790 143 L CB -1.042 41.116 42.059 0.164 0.000 0.919 143 L HN 0.435 nan 8.230 nan 0.000 0.443 144 T N -2.733 111.886 114.554 0.108 0.000 3.113 144 T HA -0.157 4.193 4.350 0.000 0.000 0.263 144 T C 1.771 176.482 174.700 0.018 0.000 1.143 144 T CA 0.538 62.691 62.100 0.087 0.000 1.090 144 T CB -0.450 68.477 68.868 0.098 0.000 0.922 144 T HN 0.504 nan 8.240 nan 0.000 0.521 145 R N -0.019 120.386 120.500 -0.159 0.000 2.316 145 R HA 0.033 4.373 4.340 0.000 0.000 0.202 145 R C -0.029 176.018 176.300 -0.423 0.000 1.029 145 R CA 0.341 56.259 56.100 -0.303 0.000 1.018 145 R CB -0.719 29.342 30.300 -0.398 0.000 0.888 145 R HN 0.482 nan 8.270 nan 0.000 0.471 146 Y N 2.606 122.964 120.300 0.097 0.000 2.817 146 Y HA 0.110 4.661 4.550 0.000 0.000 0.339 146 Y C 1.499 177.438 175.900 0.065 0.000 1.281 146 Y CA -0.367 57.777 58.100 0.073 0.000 1.564 146 Y CB 0.673 39.169 38.460 0.060 0.000 1.628 146 Y HN 0.162 nan 8.280 nan 0.000 0.489 147 T N -2.648 111.989 114.554 0.139 0.000 2.751 147 T HA -0.340 4.010 4.350 0.000 0.000 0.268 147 T C 1.149 175.903 174.700 0.090 0.000 1.045 147 T CA 2.134 64.291 62.100 0.096 0.000 1.142 147 T CB -0.405 68.502 68.868 0.066 0.000 0.851 147 T HN 0.786 nan 8.240 nan 0.000 0.474 148 N N 0.316 119.076 118.700 0.102 0.000 2.230 148 N HA 0.481 5.221 4.740 0.000 0.000 0.202 148 N C 1.689 177.246 175.510 0.078 0.000 1.119 148 N CA 0.165 53.260 53.050 0.076 0.000 0.851 148 N CB 0.138 38.663 38.487 0.063 0.000 0.990 148 N HN 0.460 nan 8.380 nan 0.000 0.497 149 A N 0.894 123.779 122.820 0.108 0.000 2.115 149 A HA 0.173 4.493 4.320 0.000 0.000 0.211 149 A C 1.065 178.699 177.584 0.084 0.000 1.169 149 A CA 0.583 52.675 52.037 0.093 0.000 0.787 149 A CB -0.316 18.759 19.000 0.124 0.000 0.858 149 A HN 0.369 nan 8.150 nan 0.000 0.474 150 N N -2.317 116.440 118.700 0.094 0.000 1.861 150 N HA -0.205 4.535 4.740 0.000 0.000 0.216 150 N C 0.420 175.977 175.510 0.079 0.000 0.784 150 N CA 2.212 55.308 53.050 0.076 0.000 4.053 150 N CB -1.274 37.245 38.487 0.053 0.000 0.716 150 N HN 0.665 nan 8.380 nan 0.000 0.274 151 T N -0.595 114.005 114.554 0.076 0.000 0.541 151 T HA -0.059 4.291 4.350 0.000 0.000 0.774 151 T C -2.870 171.862 174.700 0.053 0.000 0.992 151 T CA 0.113 62.259 62.100 0.077 0.000 4.077 151 T CB -0.223 68.716 68.868 0.118 0.000 2.303 151 T HN 0.286 nan 8.240 nan 0.000 0.398 152 P HA 0.240 nan 4.420 nan 0.000 0.263 152 P C 0.039 177.355 177.300 0.027 0.000 1.195 152 P CA 0.083 63.197 63.100 0.023 0.000 0.762 152 P CB 0.220 31.930 31.700 0.016 0.000 0.799 153 D N 2.244 122.645 120.400 0.002 0.000 2.491 153 D HA 0.062 4.702 4.640 0.000 0.000 0.228 153 D C 0.180 176.484 176.300 0.008 0.000 1.183 153 D CA -0.245 53.764 54.000 0.016 0.000 0.827 153 D CB 0.105 40.879 40.800 -0.044 0.000 0.989 153 D HN 0.222 nan 8.370 nan 0.000 0.494 154 R N -0.078 120.360 120.500 -0.104 0.000 2.598 154 R HA 0.457 4.797 4.340 0.000 0.000 0.279 154 R C -0.425 175.661 176.300 -0.357 0.000 0.984 154 R CA -1.191 54.656 56.100 -0.422 0.000 0.999 154 R CB 1.509 31.497 30.300 -0.520 0.000 1.114 154 R HN 0.045 nan 8.270 nan 0.000 0.493 155 L N 2.521 123.425 121.223 -0.532 0.000 2.513 155 L HA -0.003 4.337 4.340 0.000 0.000 0.272 155 L C -0.416 176.268 176.870 -0.311 0.000 1.187 155 L CA 0.868 55.312 54.840 -0.660 0.000 0.895 155 L CB 0.419 42.204 42.059 -0.457 0.000 1.147 155 L HN 0.428 nan 8.230 nan 0.000 0.483 156 Q N 4.436 124.037 119.800 -0.331 0.000 2.204 156 Q HA 0.438 4.778 4.340 0.000 0.000 0.254 156 Q C -0.914 174.970 176.000 -0.193 0.000 0.981 156 Q CA -0.505 55.200 55.803 -0.163 0.000 0.897 156 Q CB 1.744 30.410 28.738 -0.120 0.000 1.273 156 Q HN 0.749 nan 8.270 nan 0.000 0.464 157 Q N -0.956 118.775 119.800 -0.115 0.000 2.423 157 Q HA 0.875 5.215 4.340 0.000 0.000 0.278 157 Q C -1.684 174.258 176.000 -0.097 0.000 1.097 157 Q CA -1.151 54.548 55.803 -0.174 0.000 0.809 157 Q CB 2.287 30.966 28.738 -0.098 0.000 1.391 157 Q HN 0.524 nan 8.270 nan 0.000 0.428 158 A N 1.174 123.924 122.820 -0.117 0.000 2.515 158 A HA 0.701 5.021 4.320 0.000 0.000 0.298 158 A C -1.111 176.443 177.584 -0.051 0.000 1.059 158 A CA -0.747 51.258 52.037 -0.054 0.000 0.698 158 A CB 2.288 21.266 19.000 -0.038 0.000 1.289 158 A HN 0.630 nan 8.150 nan 0.000 0.404 159 S N 1.273 116.970 115.700 -0.004 0.000 2.429 159 S HA 0.657 5.127 4.470 0.000 0.000 0.302 159 S C -0.439 174.167 174.600 0.010 0.000 1.115 159 S CA -0.467 57.744 58.200 0.019 0.000 1.095 159 S CB 0.292 63.527 63.200 0.059 0.000 0.987 159 S HN 0.948 nan 8.310 nan 0.000 0.474 160 L N 1.218 122.440 121.223 -0.002 0.000 2.455 160 L HA 0.797 5.138 4.340 0.000 0.000 0.264 160 L C -3.174 173.689 176.870 -0.012 0.000 0.968 160 L CA -2.626 52.209 54.840 -0.007 0.000 0.827 160 L CB 2.302 44.355 42.059 -0.009 0.000 1.317 160 L HN 0.264 nan 8.230 nan 0.000 0.407 161 P HA 0.355 nan 4.420 nan 0.000 0.277 161 P C -0.644 176.653 177.300 -0.006 0.000 1.240 161 P CA -0.305 62.799 63.100 0.007 0.000 0.798 161 P CB 1.210 32.920 31.700 0.017 0.000 0.979 162 L N 1.656 122.878 121.223 -0.000 0.000 2.436 162 L HA 0.342 4.682 4.340 0.000 0.000 0.265 162 L C 0.650 177.534 176.870 0.022 0.000 1.168 162 L CA -0.513 54.325 54.840 -0.004 0.000 0.815 162 L CB -0.035 42.029 42.059 0.008 0.000 1.109 162 L HN 0.168 nan 8.230 nan 0.000 0.462 163 L N 0.562 121.804 121.223 0.031 0.000 2.322 163 L HA 0.474 4.814 4.340 0.000 0.000 0.269 163 L C 0.247 177.155 176.870 0.062 0.000 1.012 163 L CA -0.691 54.182 54.840 0.055 0.000 0.815 163 L CB 2.049 44.152 42.059 0.073 0.000 1.295 163 L HN 0.698 nan 8.230 nan 0.000 0.438 164 S N -0.840 114.902 115.700 0.070 0.000 2.617 164 S HA 0.170 4.640 4.470 0.000 0.000 0.269 164 S C 0.524 175.174 174.600 0.084 0.000 1.292 164 S CA -0.658 57.583 58.200 0.069 0.000 1.010 164 S CB 0.972 64.209 63.200 0.062 0.000 0.944 164 S HN 0.664 nan 8.310 nan 0.000 0.536 165 N N 0.668 119.416 118.700 0.080 0.000 2.381 165 N HA -0.091 4.649 4.740 0.000 0.000 0.182 165 N C 1.142 176.713 175.510 0.102 0.000 1.025 165 N CA 1.090 54.196 53.050 0.095 0.000 0.888 165 N CB -0.219 38.317 38.487 0.082 0.000 0.965 165 N HN 0.647 nan 8.380 nan 0.000 0.438 166 T N 0.745 115.349 114.554 0.083 0.000 2.708 166 T HA -0.101 4.250 4.350 0.000 0.000 0.266 166 T C 1.656 176.404 174.700 0.080 0.000 1.037 166 T CA 1.145 63.288 62.100 0.072 0.000 1.146 166 T CB -0.221 68.679 68.868 0.053 0.000 0.865 166 T HN 0.240 nan 8.240 nan 0.000 0.435 167 N N -0.139 118.618 118.700 0.094 0.000 2.270 167 N HA -0.041 4.700 4.740 0.000 0.000 0.181 167 N C 1.926 177.566 175.510 0.215 0.000 1.016 167 N CA 0.582 53.704 53.050 0.119 0.000 0.870 167 N CB -0.455 38.105 38.487 0.121 0.000 0.979 167 N HN 0.324 nan 8.380 nan 0.000 0.431 168 c N 0.918 119.657 118.600 0.232 0.000 2.435 168 c HA 0.040 4.610 4.570 0.000 0.000 0.279 168 c C 1.935 176.235 174.090 0.349 0.000 1.321 168 c CA 0.720 57.251 56.329 0.337 0.000 1.752 168 c CB -0.854 41.799 42.510 0.238 0.000 1.959 168 c HN 0.411 nan 8.230 nan 0.000 0.500 169 K N 0.312 120.844 120.400 0.220 0.000 2.442 169 K HA -0.078 4.242 4.320 0.000 0.000 0.198 169 K C 1.828 178.484 176.600 0.093 0.000 1.042 169 K CA 0.835 57.232 56.287 0.182 0.000 0.958 169 K CB -0.066 32.511 32.500 0.127 0.000 0.766 169 K HN 0.563 nan 8.250 nan 0.000 0.474 170 K N -0.265 120.134 120.400 -0.001 0.000 2.365 170 K HA -0.103 4.217 4.320 0.000 0.000 0.199 170 K C 1.145 177.533 176.600 -0.353 0.000 1.045 170 K CA 1.158 57.318 56.287 -0.213 0.000 0.962 170 K CB 0.083 32.354 32.500 -0.381 0.000 0.759 170 K HN 0.235 nan 8.250 nan 0.000 0.469 171 Y N -2.268 117.994 120.300 -0.062 0.000 2.422 171 Y HA 0.017 4.568 4.550 0.000 0.000 0.291 171 Y C 1.367 177.100 175.900 -0.277 0.000 1.144 171 Y CA 0.238 58.181 58.100 -0.262 0.000 1.208 171 Y CB 0.093 38.276 38.460 -0.463 0.000 1.195 171 Y HN 0.037 nan 8.280 nan 0.000 0.535 172 W N 0.024 121.470 121.300 0.242 0.000 3.008 172 W HA 0.456 5.116 4.660 0.000 0.000 0.355 172 W C 1.321 177.947 176.519 0.178 0.000 1.095 172 W CA 0.426 57.910 57.345 0.232 0.000 1.738 172 W CB 0.389 30.033 29.460 0.307 0.000 1.091 172 W HN 0.235 nan 8.180 nan 0.000 0.574 173 G N 1.448 110.436 108.800 0.313 0.000 2.566 173 G HA2 -0.451 3.509 3.960 0.000 0.000 0.280 173 G HA3 -0.451 3.509 3.960 0.000 0.000 0.280 173 G C 0.944 175.964 174.900 0.199 0.000 1.225 173 G CA 1.282 46.502 45.100 0.199 0.000 0.966 173 G HN 0.288 nan 8.290 nan 0.000 0.560 174 T N -0.940 113.699 114.554 0.141 0.000 3.163 174 T HA 0.171 4.521 4.350 0.000 0.000 0.260 174 T C 1.806 176.572 174.700 0.110 0.000 1.156 174 T CA 1.593 63.758 62.100 0.108 0.000 1.072 174 T CB -0.085 68.822 68.868 0.066 0.000 0.937 174 T HN 0.718 nan 8.240 nan 0.000 0.528 175 K N 0.732 121.226 120.400 0.157 0.000 2.280 175 K HA 0.042 4.363 4.320 0.000 0.000 0.202 175 K C 0.361 177.105 176.600 0.239 0.000 1.047 175 K CA 0.501 56.874 56.287 0.142 0.000 0.942 175 K CB -0.148 32.448 32.500 0.161 0.000 0.739 175 K HN 0.401 nan 8.250 nan 0.000 0.457 176 I N 3.178 123.900 120.570 0.253 0.000 2.329 176 I HA 0.041 4.212 4.170 0.000 0.000 0.295 176 I C 0.157 176.361 176.117 0.145 0.000 1.109 176 I CA -0.029 61.403 61.300 0.220 0.000 1.297 176 I CB 0.051 38.177 38.000 0.209 0.000 1.433 176 I HN -0.048 nan 8.210 nan 0.000 0.509 177 K N 4.826 125.306 120.400 0.133 0.000 2.106 177 K HA 0.278 4.598 4.320 0.000 0.000 0.246 177 K C 0.626 177.273 176.600 0.078 0.000 0.987 177 K CA -0.728 55.613 56.287 0.089 0.000 0.904 177 K CB 1.320 33.862 32.500 0.070 0.000 1.071 177 K HN 0.290 nan 8.250 nan 0.000 0.453 178 D N 0.812 121.249 120.400 0.060 0.000 2.264 178 D HA -0.096 4.544 4.640 0.000 0.000 0.208 178 D C 0.846 177.179 176.300 0.055 0.000 0.966 178 D CA 0.945 54.978 54.000 0.055 0.000 0.864 178 D CB 0.137 40.964 40.800 0.045 0.000 0.933 178 D HN 0.565 nan 8.370 nan 0.000 0.499 179 A N -0.117 122.737 122.820 0.056 0.000 2.411 179 A HA 0.278 4.599 4.320 0.000 0.000 0.251 179 A C 0.634 178.258 177.584 0.067 0.000 1.317 179 A CA -0.105 51.966 52.037 0.056 0.000 0.904 179 A CB -0.276 18.753 19.000 0.048 0.000 0.993 179 A HN 0.059 nan 8.150 nan 0.000 0.504 180 M N -0.614 119.027 119.600 0.069 0.000 2.662 180 M HA 0.625 5.105 4.480 0.000 0.000 0.310 180 M C -0.840 175.490 176.300 0.051 0.000 1.204 180 M CA -0.423 54.914 55.300 0.061 0.000 0.891 180 M CB 2.454 35.094 32.600 0.066 0.000 1.732 180 M HN 0.214 nan 8.290 nan 0.000 0.467 181 I N 0.474 121.071 120.570 0.046 0.000 2.656 181 I HA 0.510 4.680 4.170 0.000 0.000 0.292 181 I C -1.651 174.516 176.117 0.084 0.000 1.144 181 I CA -0.494 60.836 61.300 0.049 0.000 1.038 181 I CB 1.621 39.633 38.000 0.020 0.000 1.244 181 I HN 0.742 nan 8.210 nan 0.000 0.420 182 c N 5.967 124.609 118.600 0.070 0.000 2.411 182 c HA 0.971 5.541 4.570 0.000 0.000 0.330 182 c C 0.179 174.317 174.090 0.080 0.000 1.224 182 c CA -0.344 56.040 56.329 0.093 0.000 1.770 182 c CB 0.757 43.301 42.510 0.057 0.000 2.297 182 c HN 0.813 nan 8.230 nan 0.000 0.507 183 A N 1.965 124.865 122.820 0.133 0.000 2.515 183 A HA 0.981 5.301 4.320 0.000 0.000 0.298 183 A C 0.046 177.661 177.584 0.052 0.000 1.059 183 A CA 0.459 52.524 52.037 0.047 0.000 0.698 183 A CB 1.097 20.045 19.000 -0.085 0.000 1.289 183 A HN 2.480 nan 8.150 nan 0.000 0.404 184 G N 0.157 108.957 108.800 0.001 0.000 2.464 184 G HA2 0.449 4.409 3.960 0.000 0.000 0.216 184 G HA3 0.449 4.409 3.960 0.000 0.000 0.216 184 G C 0.892 175.753 174.900 -0.065 0.000 1.186 184 G CA 1.488 46.579 45.100 -0.015 0.000 1.010 184 G HN 2.637 nan 8.290 nan 0.000 0.585 185 A N -2.033 120.730 122.820 -0.094 0.000 2.826 185 A HA 0.005 4.325 4.320 0.000 0.000 0.274 185 A C 1.288 178.845 177.584 -0.044 0.000 1.443 185 A CA 2.163 54.126 52.037 -0.123 0.000 0.833 185 A CB -1.834 16.987 19.000 -0.298 0.000 1.023 185 A HN 2.243 nan 8.150 nan 0.000 0.600 186 S N -1.522 114.167 115.700 -0.019 0.000 2.562 186 S HA 0.482 4.952 4.470 0.000 0.000 0.246 186 S C 1.518 176.121 174.600 0.005 0.000 1.056 186 S CA 0.895 59.097 58.200 0.003 0.000 1.042 186 S CB 0.224 63.430 63.200 0.010 0.000 0.822 186 S HN 2.346 nan 8.310 nan 0.000 0.465 187 G N 0.410 109.210 108.800 0.000 0.000 2.218 187 G HA2 -0.189 3.771 3.960 0.000 0.000 0.216 187 G HA3 -0.189 3.771 3.960 0.000 0.000 0.216 187 G C -0.070 174.831 174.900 0.002 0.000 0.994 187 G CA 0.057 45.159 45.100 0.003 0.000 0.637 187 G HN 0.613 nan 8.290 nan 0.000 0.505 188 V N 0.871 120.786 119.914 0.001 0.000 2.735 188 V HA 0.804 4.924 4.120 0.000 0.000 0.310 188 V C 0.871 176.966 176.094 0.001 0.000 1.061 188 V CA 0.348 62.649 62.300 0.002 0.000 0.913 188 V CB 1.718 33.544 31.823 0.005 0.000 1.005 188 V HN 0.754 nan 8.190 nan 0.000 0.428 189 S N 2.909 118.611 115.700 0.004 0.000 2.553 189 S HA 0.033 4.503 4.470 0.000 0.000 0.271 189 S C 1.300 175.913 174.600 0.021 0.000 1.362 189 S CA 0.617 58.824 58.200 0.011 0.000 1.010 189 S CB 0.813 64.022 63.200 0.016 0.000 0.865 189 S HN 1.386 nan 8.310 nan 0.000 0.543 190 S N 0.346 116.066 115.700 0.033 0.000 2.559 190 S HA -0.012 4.458 4.470 0.000 0.000 0.226 190 S C 1.924 176.553 174.600 0.048 0.000 1.000 190 S CA 0.301 58.530 58.200 0.047 0.000 0.948 190 S CB -1.029 62.208 63.200 0.062 0.000 0.870 190 S HN 0.908 nan 8.310 nan 0.000 0.497 191 c N 2.164 120.806 118.600 0.070 0.000 2.409 191 c HA 0.053 4.623 4.570 0.000 0.000 0.288 191 c C 2.710 176.869 174.090 0.116 0.000 1.395 191 c CA 0.443 56.847 56.329 0.124 0.000 1.792 191 c CB -1.730 40.908 42.510 0.214 0.000 1.847 191 c HN 0.730 nan 8.230 nan 0.000 0.534 192 M N 2.096 121.735 119.600 0.066 0.000 2.460 192 M HA 0.168 4.648 4.480 0.000 0.000 0.263 192 M C 0.988 177.286 176.300 -0.003 0.000 1.071 192 M CA 1.455 56.771 55.300 0.026 0.000 1.096 192 M CB -2.099 30.485 32.600 -0.028 0.000 1.408 192 M HN 0.354 nan 8.290 nan 0.000 0.463 193 G N 2.789 111.595 108.800 0.010 0.000 2.365 193 G HA2 0.176 4.136 3.960 0.000 0.000 0.249 193 G HA3 0.176 4.136 3.960 0.000 0.000 0.249 193 G C -0.605 174.321 174.900 0.043 0.000 1.288 193 G CA -0.388 44.722 45.100 0.017 0.000 0.887 193 G HN 0.465 nan 8.290 nan 0.000 0.524 194 D N 1.072 121.510 120.400 0.063 0.000 2.354 194 D HA 0.153 4.793 4.640 0.000 0.000 0.247 194 D C 0.447 176.772 176.300 0.042 0.000 1.138 194 D CA 0.049 54.092 54.000 0.072 0.000 0.958 194 D CB 1.198 42.070 40.800 0.120 0.000 1.144 194 D HN 0.233 nan 8.370 nan 0.000 0.458 195 S N -0.529 115.192 115.700 0.035 0.000 2.546 195 S HA 0.309 4.779 4.470 0.000 0.000 0.290 195 S C 1.273 175.865 174.600 -0.013 0.000 1.290 195 S CA 0.740 58.985 58.200 0.076 0.000 1.069 195 S CB 0.622 63.906 63.200 0.139 0.000 0.846 195 S HN 0.723 nan 8.310 nan 0.000 0.495 196 G N 2.872 111.689 108.800 0.029 0.000 2.268 196 G HA2 -0.200 3.761 3.960 0.000 0.000 0.240 196 G HA3 -0.200 3.761 3.960 0.000 0.000 0.240 196 G C 0.500 175.424 174.900 0.040 0.000 1.010 196 G CA -0.010 45.087 45.100 -0.004 0.000 0.618 196 G HN 1.105 nan 8.290 nan 0.000 0.516 197 G N 0.921 109.753 108.800 0.053 0.000 2.653 197 G HA2 0.569 4.529 3.960 0.000 0.000 0.265 197 G HA3 0.569 4.529 3.960 0.000 0.000 0.265 197 G C -2.062 172.879 174.900 0.070 0.000 1.237 197 G CA -0.150 44.988 45.100 0.063 0.000 0.946 197 G HN 0.373 nan 8.290 nan 0.000 0.522 198 P HA 0.332 nan 4.420 nan 0.000 0.282 198 P C -0.975 176.286 177.300 -0.065 0.000 1.249 198 P CA -0.560 62.541 63.100 0.002 0.000 0.806 198 P CB 1.749 33.470 31.700 0.036 0.000 0.984 199 L N 4.401 125.541 121.223 -0.139 0.000 2.377 199 L HA 0.439 4.779 4.340 0.000 0.000 0.270 199 L C -0.837 175.885 176.870 -0.247 0.000 0.991 199 L CA -0.830 53.840 54.840 -0.283 0.000 0.851 199 L CB 1.203 42.903 42.059 -0.598 0.000 1.218 199 L HN 0.209 nan 8.230 nan 0.000 0.420 200 V N 1.853 121.667 119.914 -0.167 0.000 2.513 200 V HA 0.812 4.932 4.120 0.000 0.000 0.299 200 V C -0.309 175.873 176.094 0.147 0.000 1.035 200 V CA -0.534 61.747 62.300 -0.031 0.000 0.889 200 V CB 1.190 33.055 31.823 0.070 0.000 0.988 200 V HN 0.836 nan 8.190 nan 0.000 0.440 201 c N 4.366 123.023 118.600 0.095 0.000 2.707 201 c HA 0.681 5.252 4.570 0.000 0.000 0.313 201 c C -0.034 174.096 174.090 0.066 0.000 1.209 201 c CA -0.998 55.398 56.329 0.111 0.000 1.635 201 c CB 1.921 44.372 42.510 -0.098 0.000 2.206 201 c HN 1.107 nan 8.230 nan 0.000 0.485 202 K N 1.097 121.389 120.400 -0.179 0.000 2.262 202 K HA 0.537 4.857 4.320 0.000 0.000 0.282 202 K C -0.829 175.707 176.600 -0.107 0.000 1.066 202 K CA -0.224 55.849 56.287 -0.357 0.000 0.901 202 K CB 0.816 32.719 32.500 -0.994 0.000 1.089 202 K HN 0.491 nan 8.250 nan 0.000 0.476 203 K N 3.833 124.221 120.400 -0.020 0.000 2.293 203 K HA 0.170 4.491 4.320 0.000 0.000 0.267 203 K C -0.833 175.732 176.600 -0.058 0.000 1.010 203 K CA -0.182 56.110 56.287 0.008 0.000 0.875 203 K CB 0.404 32.979 32.500 0.125 0.000 1.106 203 K HN 0.738 nan 8.250 nan 0.000 0.450 204 N N 3.728 122.382 118.700 -0.078 0.000 2.740 204 N HA -0.190 4.551 4.740 0.000 0.000 0.248 204 N C 0.500 175.961 175.510 -0.081 0.000 1.062 204 N CA 1.486 54.494 53.050 -0.071 0.000 0.704 204 N CB -1.604 36.851 38.487 -0.053 0.000 0.968 204 N HN 1.036 nan 8.380 nan 0.000 0.547 205 G N -2.377 106.349 108.800 -0.124 0.000 2.175 205 G HA2 -0.121 3.839 3.960 0.000 0.000 0.265 205 G HA3 -0.121 3.839 3.960 0.000 0.000 0.265 205 G C 0.223 175.016 174.900 -0.179 0.000 0.979 205 G CA 1.069 46.073 45.100 -0.160 0.000 0.663 205 G HN 1.295 nan 8.290 nan 0.000 0.533 206 A N -0.759 121.973 122.820 -0.147 0.000 2.337 206 A HA 0.660 4.980 4.320 0.000 0.000 0.329 206 A C -0.144 177.365 177.584 -0.124 0.000 1.146 206 A CA -0.760 51.222 52.037 -0.092 0.000 0.800 206 A CB 0.707 19.700 19.000 -0.012 0.000 1.220 206 A HN 0.586 nan 8.150 nan 0.000 0.472 207 W N 1.893 123.207 121.300 0.023 0.000 2.469 207 W HA 0.381 5.041 4.660 0.000 0.000 0.321 207 W C 0.076 176.460 176.519 -0.225 0.000 1.415 207 W CA 0.664 57.985 57.345 -0.040 0.000 1.308 207 W CB 0.878 30.390 29.460 0.087 0.000 1.368 207 W HN 0.561 nan 8.180 nan 0.000 0.546 208 T N 4.794 119.378 114.554 0.049 0.000 2.824 208 T HA 0.247 4.598 4.350 0.000 0.000 0.282 208 T C -0.853 173.741 174.700 -0.177 0.000 0.993 208 T CA -0.852 61.205 62.100 -0.072 0.000 0.967 208 T CB 1.226 70.118 68.868 0.042 0.000 0.960 208 T HN 0.129 nan 8.240 nan 0.000 0.441 209 L N 5.212 126.306 121.223 -0.215 0.000 2.515 209 L HA 0.236 4.576 4.340 0.000 0.000 0.281 209 L C 0.842 177.567 176.870 -0.242 0.000 1.131 209 L CA 0.559 55.267 54.840 -0.219 0.000 0.905 209 L CB -0.065 41.894 42.059 -0.167 0.000 1.246 209 L HN 0.603 nan 8.230 nan 0.000 0.463 210 V N 4.219 123.927 119.914 -0.343 0.000 2.685 210 V HA 0.349 4.469 4.120 0.000 0.000 0.244 210 V C 1.139 177.084 176.094 -0.248 0.000 1.054 210 V CA 0.912 62.961 62.300 -0.419 0.000 1.076 210 V CB -0.102 31.299 31.823 -0.704 0.000 0.725 210 V HN 0.826 nan 8.190 nan 0.000 0.467 211 G N -0.555 108.105 108.800 -0.233 0.000 2.533 211 G HA2 0.718 4.679 3.960 0.000 0.000 0.304 211 G HA3 0.718 4.679 3.960 0.000 0.000 0.304 211 G C -1.400 173.502 174.900 0.004 0.000 1.263 211 G CA -0.553 44.468 45.100 -0.132 0.000 0.964 211 G HN 0.097 nan 8.290 nan 0.000 0.479 212 I N 1.178 121.831 120.570 0.137 0.000 2.410 212 I HA 0.182 4.352 4.170 0.000 0.000 0.286 212 I C 0.082 176.341 176.117 0.236 0.000 1.009 212 I CA -0.963 60.434 61.300 0.162 0.000 1.111 212 I CB 2.246 40.310 38.000 0.108 0.000 1.262 212 I HN 0.103 nan 8.210 nan 0.000 0.443 213 V N 5.490 125.541 119.914 0.227 0.000 2.539 213 V HA -0.119 4.001 4.120 0.000 0.000 0.294 213 V C 1.108 177.222 176.094 0.033 0.000 0.994 213 V CA 0.927 63.234 62.300 0.011 0.000 1.169 213 V CB 0.446 32.284 31.823 0.024 0.000 0.898 213 V HN 0.969 nan 8.190 nan 0.000 0.471 214 S N 5.511 121.134 115.700 -0.127 0.000 2.620 214 S HA 0.288 4.758 4.470 0.000 0.000 0.234 214 S C 0.147 174.723 174.600 -0.040 0.000 1.064 214 S CA 0.208 58.427 58.200 0.031 0.000 0.920 214 S CB 0.403 63.638 63.200 0.058 0.000 0.826 214 S HN 0.890 nan 8.310 nan 0.000 0.557 215 W N -1.402 119.687 121.300 -0.353 0.000 2.881 215 W HA 0.552 5.212 4.660 0.000 0.000 0.380 215 W C -0.059 176.229 176.519 -0.385 0.000 1.170 215 W CA -0.438 56.687 57.345 -0.367 0.000 1.171 215 W CB 0.017 29.233 29.460 -0.407 0.000 1.464 215 W HN 0.485 nan 8.180 nan 0.000 0.574 216 G N 0.296 109.076 108.800 -0.034 0.000 2.439 216 G HA2 0.180 4.140 3.960 0.000 0.000 0.186 216 G HA3 0.180 4.140 3.960 0.000 0.000 0.186 216 G C -1.208 173.843 174.900 0.251 0.000 1.260 216 G CA -0.385 44.656 45.100 -0.098 0.000 1.020 216 G HN 0.629 nan 8.290 nan 0.000 0.470 217 S N 0.137 116.062 115.700 0.375 0.000 2.552 217 S HA 0.367 4.837 4.470 0.000 0.000 0.289 217 S C 1.590 176.326 174.600 0.226 0.000 1.304 217 S CA 0.566 58.963 58.200 0.329 0.000 1.063 217 S CB 0.868 64.203 63.200 0.225 0.000 0.848 217 S HN 0.759 nan 8.310 nan 0.000 0.499 218 S N 1.990 117.817 115.700 0.211 0.000 2.481 218 S HA 0.010 4.480 4.470 0.000 0.000 0.231 218 S C 1.004 175.734 174.600 0.216 0.000 0.996 218 S CA 0.692 59.011 58.200 0.198 0.000 0.942 218 S CB -0.039 63.260 63.200 0.165 0.000 0.768 218 S HN 0.923 nan 8.310 nan 0.000 0.520 219 T N -1.276 113.355 114.554 0.129 0.000 2.930 219 T HA 0.483 4.834 4.350 0.000 0.000 0.290 219 T C -0.197 174.501 174.700 -0.003 0.000 1.052 219 T CA -0.927 61.173 62.100 0.001 0.000 1.017 219 T CB 0.943 69.780 68.868 -0.051 0.000 1.137 219 T HN 0.024 nan 8.240 nan 0.000 0.511 220 c N 2.589 121.126 118.600 -0.105 0.000 2.657 220 c HA 0.598 5.169 4.570 0.000 0.000 0.404 220 c C 1.012 175.089 174.090 -0.022 0.000 1.369 220 c CA -0.187 56.124 56.329 -0.030 0.000 1.665 220 c CB -1.255 41.212 42.510 -0.072 0.000 2.453 220 c HN 0.913 nan 8.230 nan 0.000 0.599 221 S N 1.640 117.344 115.700 0.006 0.000 2.605 221 S HA 0.417 4.887 4.470 0.000 0.000 0.308 221 S C 0.934 175.529 174.600 -0.009 0.000 1.113 221 S CA -0.251 57.947 58.200 -0.002 0.000 1.049 221 S CB 1.152 64.356 63.200 0.007 0.000 1.001 221 S HN 0.888 nan 8.310 nan 0.000 0.480 222 T N 0.867 115.413 114.554 -0.014 0.000 3.088 222 T HA 0.038 4.388 4.350 0.000 0.000 0.259 222 T C 1.208 175.893 174.700 -0.024 0.000 1.122 222 T CA 0.957 63.048 62.100 -0.014 0.000 1.095 222 T CB -0.223 68.641 68.868 -0.008 0.000 0.930 222 T HN 0.644 nan 8.240 nan 0.000 0.508 223 S N -0.314 115.367 115.700 -0.031 0.000 2.666 223 S HA 0.273 4.743 4.470 0.000 0.000 0.239 223 S C 0.265 174.809 174.600 -0.094 0.000 1.031 223 S CA -0.635 57.547 58.200 -0.029 0.000 1.015 223 S CB 0.208 63.412 63.200 0.006 0.000 0.981 223 S HN 0.398 nan 8.310 nan 0.000 0.547 224 T N 4.669 119.138 114.554 -0.141 0.000 2.823 224 T HA 0.600 4.950 4.350 0.000 0.000 0.279 224 T C -3.029 171.539 174.700 -0.221 0.000 0.998 224 T CA -1.656 60.279 62.100 -0.274 0.000 0.994 224 T CB 1.700 70.465 68.868 -0.172 0.000 0.960 224 T HN 0.068 nan 8.240 nan 0.000 0.448 225 P HA 0.352 nan 4.420 nan 0.000 0.274 225 P C 0.201 177.528 177.300 0.045 0.000 1.237 225 P CA -0.250 62.773 63.100 -0.128 0.000 0.793 225 P CB 0.483 32.090 31.700 -0.156 0.000 0.977 226 G N -0.129 108.667 108.800 -0.007 0.000 2.462 226 G HA2 0.530 4.490 3.960 0.000 0.000 0.319 226 G HA3 0.530 4.490 3.960 0.000 0.000 0.319 226 G C -1.121 173.525 174.900 -0.424 0.000 1.171 226 G CA -0.583 44.386 45.100 -0.217 0.000 0.920 226 G HN 0.336 nan 8.290 nan 0.000 0.499 227 V N 0.852 120.240 119.914 -0.875 0.000 2.448 227 V HA 0.464 4.584 4.120 0.000 0.000 0.295 227 V C -1.110 174.440 176.094 -0.907 0.000 1.025 227 V CA -0.657 61.056 62.300 -0.979 0.000 0.859 227 V CB 0.616 31.295 31.823 -1.908 0.000 0.988 227 V HN 0.622 nan 8.190 nan 0.000 0.431 228 Y N 1.678 121.785 120.300 -0.321 0.000 2.562 228 Y HA 0.751 5.301 4.550 0.000 0.000 0.343 228 Y C 0.554 176.398 175.900 -0.094 0.000 1.025 228 Y CA -1.012 56.989 58.100 -0.164 0.000 1.082 228 Y CB 1.663 40.050 38.460 -0.122 0.000 1.264 228 Y HN 0.698 nan 8.280 nan 0.000 0.478 229 A N 2.091 124.988 122.820 0.128 0.000 2.454 229 A HA 0.303 4.623 4.320 0.000 0.000 0.260 229 A C 0.233 177.866 177.584 0.080 0.000 1.106 229 A CA -0.526 51.574 52.037 0.104 0.000 0.780 229 A CB -0.059 19.004 19.000 0.105 0.000 1.044 229 A HN 0.805 nan 8.150 nan 0.000 0.498 230 R N 3.684 124.221 120.500 0.061 0.000 2.429 230 R HA 0.265 4.605 4.340 0.000 0.000 0.302 230 R C 0.345 176.668 176.300 0.039 0.000 1.268 230 R CA -0.301 55.822 56.100 0.040 0.000 1.090 230 R CB -0.002 30.326 30.300 0.048 0.000 1.102 230 R HN 0.576 nan 8.270 nan 0.000 0.522 231 V N 2.779 122.704 119.914 0.018 0.000 2.469 231 V HA -0.271 3.849 4.120 0.000 0.000 0.251 231 V C 2.312 178.438 176.094 0.054 0.000 1.064 231 V CA 2.409 64.728 62.300 0.032 0.000 1.066 231 V CB -0.530 31.288 31.823 -0.008 0.000 0.667 231 V HN 0.883 nan 8.190 nan 0.000 0.461 232 T N -1.445 113.144 114.554 0.058 0.000 2.915 232 T HA -0.051 4.299 4.350 0.000 0.000 0.269 232 T C 1.766 176.510 174.700 0.073 0.000 1.071 232 T CA 1.205 63.354 62.100 0.082 0.000 1.132 232 T CB -0.312 68.626 68.868 0.116 0.000 0.878 232 T HN 0.474 nan 8.240 nan 0.000 0.479 233 A N 0.682 123.542 122.820 0.067 0.000 2.167 233 A HA 0.451 4.771 4.320 0.000 0.000 0.214 233 A C 2.093 179.721 177.584 0.073 0.000 1.151 233 A CA 0.452 52.527 52.037 0.063 0.000 0.735 233 A CB -0.456 18.576 19.000 0.054 0.000 0.802 233 A HN 0.569 nan 8.150 nan 0.000 0.467 234 L N -2.028 119.249 121.223 0.090 0.000 2.701 234 L HA 0.144 4.484 4.340 0.000 0.000 0.238 234 L C 1.972 178.967 176.870 0.208 0.000 1.106 234 L CA 0.036 54.957 54.840 0.134 0.000 0.898 234 L CB 0.308 42.431 42.059 0.107 0.000 1.188 234 L HN 0.149 nan 8.230 nan 0.000 0.508 235 V N 0.940 120.934 119.914 0.132 0.000 2.720 235 V HA -0.252 3.868 4.120 0.000 0.000 0.256 235 V C 1.835 177.969 176.094 0.067 0.000 1.082 235 V CA 2.055 64.410 62.300 0.092 0.000 1.101 235 V CB -0.416 31.440 31.823 0.055 0.000 0.693 235 V HN 0.543 nan 8.190 nan 0.000 0.479 236 N N -1.231 117.522 118.700 0.089 0.000 2.142 236 N HA -0.230 4.510 4.740 0.000 0.000 0.186 236 N C 1.567 177.108 175.510 0.052 0.000 1.023 236 N CA 1.606 54.691 53.050 0.058 0.000 0.852 236 N CB -0.316 38.207 38.487 0.061 0.000 0.998 236 N HN 0.708 nan 8.380 nan 0.000 0.424 237 W N 1.915 123.193 121.300 -0.037 0.000 2.358 237 W HA -0.153 4.507 4.660 0.000 0.000 0.303 237 W C 1.713 178.176 176.519 -0.093 0.000 1.208 237 W CA 0.959 58.277 57.345 -0.045 0.000 1.274 237 W CB -0.578 28.875 29.460 -0.012 0.000 1.138 237 W HN -0.232 nan 8.180 nan 0.000 0.515 238 V N 0.986 120.763 119.914 -0.229 0.000 2.231 238 V HA -0.405 3.715 4.120 0.000 0.000 0.248 238 V C 2.367 178.159 176.094 -0.504 0.000 1.054 238 V CA 2.594 64.621 62.300 -0.454 0.000 1.015 238 V CB -1.417 30.329 31.823 -0.129 0.000 0.638 238 V HN 0.181 nan 8.190 nan 0.000 0.444 239 Q N -0.539 119.081 119.800 -0.300 0.000 2.135 239 Q HA -0.236 4.104 4.340 0.000 0.000 0.204 239 Q C 2.310 178.116 176.000 -0.324 0.000 0.981 239 Q CA 1.910 57.547 55.803 -0.276 0.000 0.856 239 Q CB -0.299 28.343 28.738 -0.160 0.000 0.902 239 Q HN 0.702 nan 8.270 nan 0.000 0.425 240 Q N -1.291 118.317 119.800 -0.320 0.000 2.046 240 Q HA -0.124 4.216 4.340 0.000 0.000 0.200 240 Q C 2.045 177.794 176.000 -0.418 0.000 0.975 240 Q CA 1.747 57.370 55.803 -0.299 0.000 0.836 240 Q CB -0.026 28.591 28.738 -0.202 0.000 0.896 240 Q HN 0.372 nan 8.270 nan 0.000 0.428 241 T N 1.232 115.387 114.554 -0.664 0.000 2.708 241 T HA -0.135 4.215 4.350 0.000 0.000 0.266 241 T C 1.759 175.991 174.700 -0.779 0.000 1.037 241 T CA 0.918 62.541 62.100 -0.794 0.000 1.146 241 T CB -0.212 67.947 68.868 -1.182 0.000 0.865 241 T HN 0.033 nan 8.240 nan 0.000 0.435 242 L N 1.287 121.970 121.223 -0.900 0.000 2.012 242 L HA -0.011 4.329 4.340 0.000 0.000 0.210 242 L C 2.834 179.444 176.870 -0.434 0.000 1.073 242 L CA 1.741 56.032 54.840 -0.915 0.000 0.748 242 L CB -1.184 40.346 42.059 -0.881 0.000 0.891 242 L HN 0.256 nan 8.230 nan 0.000 0.431 243 A N -1.090 121.527 122.820 -0.339 0.000 1.986 243 A HA -0.154 4.166 4.320 0.000 0.000 0.220 243 A C 2.299 179.800 177.584 -0.137 0.000 1.171 243 A CA 1.996 53.917 52.037 -0.194 0.000 0.640 243 A CB -0.718 18.181 19.000 -0.168 0.000 0.811 243 A HN 0.426 nan 8.150 nan 0.000 0.451 244 A N -1.803 120.917 122.820 -0.166 0.000 2.197 244 A HA 0.261 4.581 4.320 0.000 0.000 0.210 244 A C 0.906 178.468 177.584 -0.037 0.000 1.180 244 A CA -0.033 51.947 52.037 -0.095 0.000 0.846 244 A CB 0.088 19.025 19.000 -0.105 0.000 0.884 244 A HN 0.478 nan 8.150 nan 0.000 0.487 245 N N 0.000 118.685 118.700 -0.025 0.000 1.763 245 N HA 0.000 4.740 4.740 0.000 0.000 0.220 245 N CA 0.000 53.118 53.050 0.113 0.000 0.885 245 N CB 0.000 38.524 38.487 0.062 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667