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 1t0b_1_B DATA FIRST_RESID 3 DATA SEQUENCE TPIRVVVWNE FRHEKKDEQV RAIYPEGMHT VIASYLAEAG FDAATAVLDE DATA SEQUENCE PEHGLTDEVL DRCDVLVWWG HIAHDEVKDE VVERVHRRVL EGMGLIVLHS DATA SEQUENCE GHFSKIFKKL MGTTCNLKWR EADEKERLWV VAPGHPIVEG IGPYIELEQE DATA SEQUENCE EMYGEFFDIP EPDETIFISW FEGGEVFRSG CTFTRGKGKI FYFRPGHETY DATA SEQUENCE PTYHHPDVLK VIANAVRWAA PVNRGEIVFG NVKPLEPIKA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.690 174.700 -0.017 0.000 1.109 3 T CA 0.000 62.092 62.100 -0.013 0.000 1.349 3 T CB 0.000 68.868 68.868 -0.001 0.000 0.612 4 P HA 0.345 nan 4.420 nan 0.000 0.265 4 P C -0.188 177.131 177.300 0.031 0.000 1.187 4 P CA -0.219 62.862 63.100 -0.032 0.000 0.766 4 P CB 0.170 31.857 31.700 -0.022 0.000 0.820 5 I N 2.637 123.248 120.570 0.068 0.000 2.618 5 I HA 0.009 4.179 4.170 -0.000 0.000 0.284 5 I C 1.196 177.449 176.117 0.227 0.000 1.146 5 I CA 0.153 61.560 61.300 0.179 0.000 1.425 5 I CB 0.148 38.339 38.000 0.319 0.000 1.383 5 I HN 0.167 nan 8.210 nan 0.000 0.562 6 R N 5.503 126.099 120.500 0.160 0.000 2.207 6 R HA 0.519 4.859 4.340 -0.000 0.000 0.334 6 R C -0.886 175.495 176.300 0.135 0.000 1.013 6 R CA -0.495 55.688 56.100 0.138 0.000 0.858 6 R CB 1.693 32.051 30.300 0.097 0.000 1.094 6 R HN 0.413 nan 8.270 nan 0.000 0.457 7 V N 4.663 124.655 119.914 0.131 0.000 2.540 7 V HA 0.454 4.574 4.120 -0.000 0.000 0.302 7 V C -0.818 175.329 176.094 0.088 0.000 1.035 7 V CA -0.711 61.645 62.300 0.093 0.000 0.873 7 V CB 2.079 33.915 31.823 0.022 0.000 0.992 7 V HN 0.455 nan 8.190 nan 0.000 0.428 8 V N 7.174 127.150 119.914 0.103 0.000 2.384 8 V HA 0.426 4.546 4.120 -0.000 0.000 0.287 8 V C -0.171 175.996 176.094 0.121 0.000 1.020 8 V CA -0.549 61.818 62.300 0.111 0.000 0.850 8 V CB 1.818 33.722 31.823 0.135 0.000 0.987 8 V HN 0.687 nan 8.190 nan 0.000 0.436 9 V N 4.842 124.804 119.914 0.081 0.000 2.334 9 V HA 0.277 4.396 4.120 -0.000 0.000 0.267 9 V C -0.450 175.667 176.094 0.038 0.000 1.040 9 V CA -0.521 61.818 62.300 0.066 0.000 0.866 9 V CB 0.692 32.520 31.823 0.008 0.000 1.019 9 V HN 0.919 nan 8.190 nan 0.000 0.468 10 W N 6.034 127.250 121.300 -0.141 0.000 2.390 10 W HA 0.636 5.296 4.660 -0.000 0.000 0.312 10 W C -0.099 176.192 176.519 -0.379 0.000 1.123 10 W CA -0.109 57.036 57.345 -0.334 0.000 1.202 10 W CB 1.228 30.358 29.460 -0.548 0.000 1.251 10 W HN 0.601 nan 8.180 nan 0.000 0.511 11 N N 3.332 121.427 118.700 -1.008 0.000 2.287 11 N HA 0.054 4.794 4.740 -0.000 0.000 0.289 11 N C 0.483 175.318 175.510 -1.125 0.000 1.066 11 N CA -0.439 52.169 53.050 -0.737 0.000 0.841 11 N CB 1.782 39.955 38.487 -0.523 0.000 1.599 11 N HN 0.677 nan 8.380 nan 0.000 0.476 12 E N 2.937 122.789 120.200 -0.580 0.000 2.085 12 E HA -0.163 4.187 4.350 -0.000 0.000 0.194 12 E C -0.318 176.154 176.600 -0.214 0.000 0.994 12 E CA 0.759 56.928 56.400 -0.385 0.000 0.801 12 E CB -0.097 29.667 29.700 0.108 0.000 0.743 12 E HN 0.547 nan 8.360 nan 0.000 0.453 13 F N 0.228 119.999 119.950 -0.297 0.000 3.039 13 F HA -0.272 4.255 4.527 -0.000 0.000 0.287 13 F C 0.422 176.134 175.800 -0.146 0.000 0.956 13 F CA 0.640 58.504 58.000 -0.228 0.000 0.971 13 F CB -1.107 37.694 39.000 -0.330 0.000 0.943 13 F HN 0.148 nan 8.300 nan 0.000 0.766 14 R N -0.638 119.824 120.500 -0.064 0.000 2.119 14 R HA 0.114 4.454 4.340 -0.000 0.000 0.202 14 R C 1.807 178.030 176.300 -0.128 0.000 1.114 14 R CA 0.831 56.825 56.100 -0.176 0.000 1.089 14 R CB -0.481 29.697 30.300 -0.204 0.000 1.000 14 R HN 0.493 nan 8.270 nan 0.000 0.487 15 H N 1.587 120.660 119.070 0.006 0.000 2.353 15 H HA -0.100 4.456 4.556 -0.000 0.000 0.298 15 H C 1.467 176.789 175.328 -0.011 0.000 1.103 15 H CA 1.587 57.642 56.048 0.012 0.000 1.293 15 H CB 0.209 29.998 29.762 0.045 0.000 1.372 15 H HN 0.234 nan 8.280 nan 0.000 0.501 16 E N 0.419 120.705 120.200 0.144 0.000 2.347 16 E HA -0.045 4.305 4.350 -0.000 0.000 0.196 16 E C 2.025 178.632 176.600 0.012 0.000 1.008 16 E CA 0.435 56.916 56.400 0.135 0.000 0.852 16 E CB 0.127 30.009 29.700 0.302 0.000 0.783 16 E HN 0.368 nan 8.360 nan 0.000 0.505 17 K N 0.047 120.361 120.400 -0.144 0.000 2.243 17 K HA 0.072 4.392 4.320 -0.000 0.000 0.201 17 K C 1.554 178.094 176.600 -0.099 0.000 1.051 17 K CA 0.785 56.947 56.287 -0.208 0.000 0.970 17 K CB 0.298 32.581 32.500 -0.362 0.000 0.755 17 K HN -0.081 nan 8.250 nan 0.000 0.465 18 K N -0.322 120.045 120.400 -0.055 0.000 2.511 18 K HA 0.061 4.381 4.320 -0.000 0.000 0.206 18 K C -0.713 175.891 176.600 0.007 0.000 1.333 18 K CA 0.083 56.351 56.287 -0.032 0.000 0.957 18 K CB 0.993 33.467 32.500 -0.043 0.000 1.172 18 K HN -0.034 nan 8.250 nan 0.000 0.547 19 D N 2.008 122.432 120.400 0.040 0.000 2.359 19 D HA 0.002 4.642 4.640 -0.000 0.000 0.230 19 D C 0.608 176.925 176.300 0.028 0.000 1.118 19 D CA 0.029 54.060 54.000 0.052 0.000 0.844 19 D CB 1.710 42.570 40.800 0.100 0.000 1.059 19 D HN 0.147 nan 8.370 nan 0.000 0.493 20 E N 2.414 122.622 120.200 0.015 0.000 2.097 20 E HA -0.315 4.035 4.350 -0.000 0.000 0.196 20 E C 1.325 177.923 176.600 -0.004 0.000 1.000 20 E CA 1.249 57.652 56.400 0.005 0.000 0.804 20 E CB 0.242 29.943 29.700 0.002 0.000 0.740 20 E HN 0.445 nan 8.360 nan 0.000 0.454 21 Q N 0.153 119.947 119.800 -0.011 0.000 2.167 21 Q HA -0.108 4.232 4.340 -0.000 0.000 0.202 21 Q C 2.238 178.211 176.000 -0.046 0.000 0.970 21 Q CA 1.390 57.173 55.803 -0.032 0.000 0.855 21 Q CB 0.296 29.010 28.738 -0.040 0.000 0.911 21 Q HN 0.312 nan 8.270 nan 0.000 0.438 22 V N 0.450 120.349 119.914 -0.026 0.000 2.323 22 V HA -0.188 3.932 4.120 -0.000 0.000 0.244 22 V C 2.434 178.557 176.094 0.048 0.000 1.041 22 V CA 1.789 64.091 62.300 0.003 0.000 1.025 22 V CB -0.646 31.189 31.823 0.021 0.000 0.656 22 V HN 0.316 nan 8.190 nan 0.000 0.451 23 R N 0.396 120.924 120.500 0.047 0.000 2.127 23 R HA -0.165 4.175 4.340 -0.000 0.000 0.238 23 R C 2.206 178.520 176.300 0.023 0.000 1.134 23 R CA 1.499 57.634 56.100 0.058 0.000 0.975 23 R CB -0.352 29.970 30.300 0.038 0.000 0.865 23 R HN 0.513 nan 8.270 nan 0.000 0.447 24 A N 0.468 123.279 122.820 -0.014 0.000 1.969 24 A HA -0.093 4.227 4.320 -0.000 0.000 0.218 24 A C 1.979 179.513 177.584 -0.084 0.000 1.169 24 A CA 1.131 53.144 52.037 -0.041 0.000 0.635 24 A CB -0.215 18.758 19.000 -0.046 0.000 0.810 24 A HN 0.340 nan 8.150 nan 0.000 0.445 25 I N -3.160 117.324 120.570 -0.144 0.000 2.494 25 I HA -0.040 4.130 4.170 -0.000 0.000 0.250 25 I C 0.113 176.004 176.117 -0.378 0.000 1.112 25 I CA 0.728 61.823 61.300 -0.343 0.000 1.438 25 I CB 0.150 37.808 38.000 -0.570 0.000 1.111 25 I HN 0.268 nan 8.210 nan 0.000 0.431 26 Y N 1.345 121.668 120.300 0.039 0.000 2.562 26 Y HA 0.299 4.849 4.550 -0.000 0.000 0.363 26 Y C -1.808 174.101 175.900 0.015 0.000 0.991 26 Y CA -2.927 55.179 58.100 0.010 0.000 1.121 26 Y CB -0.178 38.243 38.460 -0.066 0.000 1.159 26 Y HN -0.005 nan 8.280 nan 0.000 0.651 27 P HA -0.105 nan 4.420 nan 0.000 0.223 27 P C 0.174 177.544 177.300 0.117 0.000 1.151 27 P CA 1.377 64.537 63.100 0.099 0.000 0.787 27 P CB 0.531 32.261 31.700 0.051 0.000 0.788 28 E N -0.736 119.507 120.200 0.072 0.000 2.548 28 E HA 0.416 4.766 4.350 -0.000 0.000 0.206 28 E C 0.457 176.898 176.600 -0.266 0.000 1.005 28 E CA -0.110 56.284 56.400 -0.011 0.000 0.951 28 E CB 0.343 29.995 29.700 -0.079 0.000 1.035 28 E HN 0.136 nan 8.360 nan 0.000 0.470 29 G N 1.019 109.744 108.800 -0.124 0.000 2.692 29 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.686 29 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.686 29 G C 0.448 175.053 174.900 -0.492 0.000 1.243 29 G CA -0.425 44.459 45.100 -0.359 0.000 0.782 29 G HN 0.080 nan 8.290 nan 0.000 0.625 30 M N 1.133 120.403 119.600 -0.551 0.000 2.202 30 M HA -0.136 4.344 4.480 -0.000 0.000 0.262 30 M C 2.432 178.414 176.300 -0.530 0.000 1.063 30 M CA 2.151 56.994 55.300 -0.761 0.000 1.097 30 M CB -0.492 31.509 32.600 -0.998 0.000 1.382 30 M HN 0.843 nan 8.290 nan 0.000 0.413 31 H N -1.538 117.221 119.070 -0.518 0.000 2.387 31 H HA -0.022 4.534 4.556 -0.000 0.000 0.299 31 H C 1.698 176.847 175.328 -0.299 0.000 1.090 31 H CA 1.813 57.618 56.048 -0.404 0.000 1.332 31 H CB -1.501 28.003 29.762 -0.429 0.000 1.386 31 H HN 0.239 nan 8.280 nan 0.000 0.516 32 T N 1.382 115.475 114.554 -0.768 0.000 2.821 32 T HA -0.040 4.310 4.350 -0.000 0.000 0.267 32 T C 2.427 176.997 174.700 -0.217 0.000 1.046 32 T CA 1.267 63.090 62.100 -0.460 0.000 1.139 32 T CB -0.309 68.260 68.868 -0.500 0.000 0.871 32 T HN 0.156 nan 8.240 nan 0.000 0.454 33 V N 1.323 121.114 119.914 -0.206 0.000 2.307 33 V HA -0.118 4.002 4.120 -0.000 0.000 0.245 33 V C 2.365 178.431 176.094 -0.047 0.000 1.045 33 V CA 1.475 63.732 62.300 -0.072 0.000 1.024 33 V CB -0.536 31.246 31.823 -0.070 0.000 0.651 33 V HN 0.470 nan 8.190 nan 0.000 0.449 34 I N 0.427 120.910 120.570 -0.145 0.000 2.179 34 I HA -0.221 3.949 4.170 -0.000 0.000 0.242 34 I C 2.646 178.760 176.117 -0.004 0.000 1.088 34 I CA 1.583 62.816 61.300 -0.113 0.000 1.357 34 I CB -0.602 37.246 38.000 -0.254 0.000 1.051 34 I HN 0.280 nan 8.210 nan 0.000 0.409 35 A N -0.100 122.696 122.820 -0.040 0.000 1.969 35 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 35 A C 2.466 180.074 177.584 0.040 0.000 1.169 35 A CA 1.972 54.010 52.037 0.002 0.000 0.635 35 A CB -0.595 18.395 19.000 -0.017 0.000 0.810 35 A HN 0.380 nan 8.150 nan 0.000 0.445 36 S N -1.710 114.011 115.700 0.036 0.000 2.368 36 S HA -0.145 4.325 4.470 -0.000 0.000 0.224 36 S C 1.818 176.479 174.600 0.102 0.000 1.029 36 S CA 1.377 59.611 58.200 0.056 0.000 0.988 36 S CB -0.557 62.672 63.200 0.048 0.000 0.838 36 S HN 0.712 nan 8.310 nan 0.000 0.462 37 Y N 2.334 122.653 120.300 0.031 0.000 2.128 37 Y HA -0.131 4.419 4.550 -0.000 0.000 0.284 37 Y C 1.906 177.864 175.900 0.096 0.000 1.154 37 Y CA 1.407 59.544 58.100 0.061 0.000 1.149 37 Y CB -0.413 38.082 38.460 0.059 0.000 0.976 37 Y HN 0.134 nan 8.280 nan 0.000 0.505 38 L N -0.384 120.968 121.223 0.215 0.000 2.046 38 L HA -0.235 4.105 4.340 -0.000 0.000 0.208 38 L C 2.814 179.832 176.870 0.247 0.000 1.077 38 L CA 1.159 56.123 54.840 0.206 0.000 0.747 38 L CB -1.061 41.028 42.059 0.050 0.000 0.896 38 L HN 0.351 nan 8.230 nan 0.000 0.432 39 A N -0.104 122.797 122.820 0.135 0.000 1.908 39 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 39 A C 2.092 179.695 177.584 0.031 0.000 1.181 39 A CA 1.710 53.804 52.037 0.095 0.000 0.627 39 A CB -0.393 18.642 19.000 0.058 0.000 0.818 39 A HN 0.322 nan 8.150 nan 0.000 0.445 40 E N -0.151 120.035 120.200 -0.023 0.000 2.347 40 E HA 0.085 4.435 4.350 -0.000 0.000 0.196 40 E C 1.750 178.276 176.600 -0.124 0.000 1.008 40 E CA 0.915 57.269 56.400 -0.077 0.000 0.852 40 E CB -0.433 29.212 29.700 -0.092 0.000 0.783 40 E HN 0.569 nan 8.360 nan 0.000 0.505 41 A N -0.664 122.080 122.820 -0.126 0.000 2.251 41 A HA 0.437 4.757 4.320 -0.000 0.000 0.209 41 A C 1.593 179.103 177.584 -0.124 0.000 1.187 41 A CA 0.789 52.768 52.037 -0.097 0.000 0.823 41 A CB -0.277 18.717 19.000 -0.010 0.000 0.846 41 A HN 0.242 nan 8.150 nan 0.000 0.486 42 G N -1.954 106.786 108.800 -0.100 0.000 2.176 42 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.232 42 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.232 42 G C -0.004 174.751 174.900 -0.242 0.000 0.986 42 G CA -0.002 44.984 45.100 -0.190 0.000 0.643 42 G HN 0.306 nan 8.290 nan 0.000 0.522 43 F N 1.099 121.047 119.950 -0.002 0.000 2.380 43 F HA 0.519 5.046 4.527 -0.000 0.000 0.325 43 F C 0.770 176.580 175.800 0.018 0.000 1.136 43 F CA -0.424 57.588 58.000 0.020 0.000 1.171 43 F CB 0.773 39.797 39.000 0.040 0.000 1.230 43 F HN -0.027 nan 8.300 nan 0.000 0.554 44 D N 1.888 122.412 120.400 0.207 0.000 2.468 44 D HA 0.397 5.037 4.640 -0.000 0.000 0.218 44 D C -0.822 175.562 176.300 0.140 0.000 1.155 44 D CA -0.033 54.046 54.000 0.130 0.000 0.924 44 D CB 0.198 41.054 40.800 0.094 0.000 1.029 44 D HN 0.568 nan 8.370 nan 0.000 0.515 45 A N 2.467 125.360 122.820 0.122 0.000 2.324 45 A HA 0.836 5.156 4.320 -0.000 0.000 0.330 45 A C -0.494 177.130 177.584 0.066 0.000 1.165 45 A CA -0.399 51.697 52.037 0.098 0.000 0.813 45 A CB 1.449 20.505 19.000 0.093 0.000 1.197 45 A HN 0.598 nan 8.150 nan 0.000 0.484 46 A N 0.915 123.770 122.820 0.059 0.000 2.530 46 A HA 0.969 5.289 4.320 -0.000 0.000 0.288 46 A C -0.016 177.593 177.584 0.041 0.000 1.172 46 A CA 0.035 52.101 52.037 0.047 0.000 0.733 46 A CB 1.194 20.227 19.000 0.055 0.000 1.320 46 A HN 1.773 nan 8.150 nan 0.000 0.419 47 T N -2.321 112.251 114.554 0.030 0.000 2.916 47 T HA 0.875 5.225 4.350 -0.000 0.000 0.292 47 T C -0.449 174.230 174.700 -0.034 0.000 1.064 47 T CA -0.129 61.975 62.100 0.007 0.000 1.011 47 T CB 1.749 70.660 68.868 0.071 0.000 1.152 47 T HN 2.188 nan 8.240 nan 0.000 0.510 48 A N 0.888 123.629 122.820 -0.133 0.000 2.486 48 A HA 0.856 5.176 4.320 -0.000 0.000 0.300 48 A C -0.412 176.811 177.584 -0.602 0.000 1.048 48 A CA -0.593 51.347 52.037 -0.161 0.000 0.696 48 A CB 1.579 20.663 19.000 0.139 0.000 1.278 48 A HN 1.964 nan 8.150 nan 0.000 0.405 49 V N 0.638 120.221 119.914 -0.551 0.000 3.102 49 V HA 0.666 4.786 4.120 -0.000 0.000 0.312 49 V C 0.883 176.706 176.094 -0.452 0.000 1.135 49 V CA -0.472 61.344 62.300 -0.808 0.000 1.022 49 V CB 1.371 32.893 31.823 -0.502 0.000 1.056 49 V HN 1.237 nan 8.190 nan 0.000 0.436 50 L N 0.896 121.813 121.223 -0.510 0.000 2.043 50 L HA -0.048 4.292 4.340 -0.000 0.000 0.212 50 L C 1.726 178.724 176.870 0.213 0.000 1.075 50 L CA 2.259 57.113 54.840 0.023 0.000 0.752 50 L CB -0.679 41.360 42.059 -0.033 0.000 0.891 50 L HN 0.890 nan 8.230 nan 0.000 0.432 51 D N -0.190 120.240 120.400 0.049 0.000 2.319 51 D HA 0.022 4.662 4.640 -0.000 0.000 0.230 51 D C 0.334 176.669 176.300 0.058 0.000 1.094 51 D CA 0.161 54.203 54.000 0.069 0.000 0.856 51 D CB 0.022 40.823 40.800 0.002 0.000 0.915 51 D HN 0.560 nan 8.370 nan 0.000 0.517 52 E N 0.994 121.231 120.200 0.062 0.000 2.349 52 E HA 0.216 4.566 4.350 -0.000 0.000 0.262 52 E C -2.328 174.294 176.600 0.037 0.000 1.088 52 E CA -1.852 54.574 56.400 0.044 0.000 0.899 52 E CB 0.599 30.322 29.700 0.038 0.000 1.044 52 E HN -0.107 nan 8.360 nan 0.000 0.420 53 P HA -0.086 nan 4.420 nan 0.000 0.262 53 P C -0.891 176.383 177.300 -0.044 0.000 1.182 53 P CA 0.729 63.816 63.100 -0.022 0.000 0.761 53 P CB 0.263 31.960 31.700 -0.005 0.000 0.795 54 E N 2.038 122.149 120.200 -0.150 0.000 2.660 54 E HA -0.308 4.042 4.350 -0.000 0.000 0.260 54 E C -0.120 176.418 176.600 -0.104 0.000 1.122 54 E CA 0.294 56.578 56.400 -0.192 0.000 0.755 54 E CB -1.688 27.986 29.700 -0.042 0.000 1.345 54 E HN 0.657 nan 8.360 nan 0.000 0.421 55 H N -3.521 115.655 119.070 0.177 0.000 2.884 55 H HA -0.257 4.299 4.556 -0.000 0.000 0.289 55 H C 1.335 176.845 175.328 0.304 0.000 1.142 55 H CA 1.984 58.206 56.048 0.289 0.000 1.158 55 H CB -2.050 27.987 29.762 0.458 0.000 1.325 55 H HN 0.852 nan 8.280 nan 0.000 0.366 56 G N -0.406 108.524 108.800 0.217 0.000 2.184 56 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.264 56 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.264 56 G C 0.467 175.478 174.900 0.185 0.000 0.975 56 G CA 0.342 45.541 45.100 0.164 0.000 0.642 56 G HN 0.484 nan 8.290 nan 0.000 0.536 57 L N 2.528 123.875 121.223 0.208 0.000 2.959 57 L HA 0.297 4.637 4.340 -0.000 0.000 0.236 57 L C 1.400 178.343 176.870 0.123 0.000 1.296 57 L CA -0.022 54.927 54.840 0.182 0.000 1.047 57 L CB 0.024 42.213 42.059 0.216 0.000 1.395 57 L HN 0.390 nan 8.230 nan 0.000 0.492 58 T N -5.034 109.576 114.554 0.093 0.000 2.748 58 T HA 0.028 4.378 4.350 -0.000 0.000 0.304 58 T C 1.021 175.761 174.700 0.067 0.000 1.041 58 T CA -0.592 61.547 62.100 0.065 0.000 1.033 58 T CB 1.348 70.247 68.868 0.051 0.000 0.995 58 T HN 0.170 nan 8.240 nan 0.000 0.536 59 D N 0.751 121.184 120.400 0.054 0.000 2.133 59 D HA -0.109 4.531 4.640 -0.000 0.000 0.195 59 D C 1.987 178.318 176.300 0.051 0.000 0.997 59 D CA 1.460 55.491 54.000 0.052 0.000 0.840 59 D CB -0.138 40.687 40.800 0.041 0.000 0.947 59 D HN 0.693 nan 8.370 nan 0.000 0.452 60 E N 0.197 120.426 120.200 0.047 0.000 2.051 60 E HA -0.102 4.248 4.350 -0.000 0.000 0.192 60 E C 2.344 178.976 176.600 0.052 0.000 0.991 60 E CA 0.278 56.705 56.400 0.044 0.000 0.799 60 E CB -0.367 29.357 29.700 0.039 0.000 0.748 60 E HN 0.077 nan 8.360 nan 0.000 0.449 61 V N 0.638 120.589 119.914 0.062 0.000 2.295 61 V HA -0.239 3.881 4.120 -0.000 0.000 0.246 61 V C 2.225 178.368 176.094 0.080 0.000 1.049 61 V CA 1.584 63.928 62.300 0.073 0.000 1.024 61 V CB -0.421 31.454 31.823 0.087 0.000 0.648 61 V HN 0.248 nan 8.190 nan 0.000 0.447 62 L N -0.288 120.986 121.223 0.084 0.000 2.141 62 L HA -0.150 4.190 4.340 -0.000 0.000 0.209 62 L C 2.191 179.104 176.870 0.071 0.000 1.094 62 L CA 1.249 56.141 54.840 0.087 0.000 0.763 62 L CB -0.633 41.479 42.059 0.090 0.000 0.908 62 L HN 0.346 nan 8.230 nan 0.000 0.437 63 D N 0.244 120.680 120.400 0.060 0.000 2.264 63 D HA -0.139 4.501 4.640 -0.000 0.000 0.208 63 D C 1.776 178.105 176.300 0.049 0.000 0.966 63 D CA 0.880 54.910 54.000 0.050 0.000 0.864 63 D CB 0.007 40.832 40.800 0.042 0.000 0.933 63 D HN 0.447 nan 8.370 nan 0.000 0.499 64 R N -0.464 120.069 120.500 0.055 0.000 2.507 64 R HA 0.268 4.608 4.340 -0.000 0.000 0.298 64 R C -0.279 176.060 176.300 0.066 0.000 0.999 64 R CA -0.355 55.778 56.100 0.054 0.000 1.082 64 R CB -0.464 29.866 30.300 0.050 0.000 1.246 64 R HN -0.025 nan 8.270 nan 0.000 0.553 65 C N 1.734 121.078 119.300 0.073 0.000 2.281 65 C HA 0.377 4.837 4.460 -0.000 0.000 0.325 65 C C 0.721 175.760 174.990 0.083 0.000 1.282 65 C CA -0.595 58.476 59.018 0.087 0.000 1.640 65 C CB 1.134 28.935 27.740 0.102 0.000 2.288 65 C HN 0.548 nan 8.230 nan 0.000 0.507 66 D N 2.508 122.961 120.400 0.088 0.000 2.216 66 D HA 0.121 4.761 4.640 -0.000 0.000 0.208 66 D C 0.164 176.518 176.300 0.089 0.000 0.960 66 D CA 1.221 55.270 54.000 0.081 0.000 0.861 66 D CB 0.460 41.313 40.800 0.088 0.000 0.985 66 D HN 0.429 nan 8.370 nan 0.000 0.493 67 V N 1.494 121.473 119.914 0.107 0.000 2.686 67 V HA 0.285 4.405 4.120 -0.000 0.000 0.306 67 V C -0.979 175.199 176.094 0.140 0.000 1.065 67 V CA -0.958 61.415 62.300 0.122 0.000 0.894 67 V CB 2.842 34.735 31.823 0.117 0.000 1.004 67 V HN -0.094 nan 8.190 nan 0.000 0.424 68 L N 5.746 127.075 121.223 0.176 0.000 2.296 68 L HA 0.755 5.095 4.340 -0.000 0.000 0.286 68 L C -0.473 176.560 176.870 0.271 0.000 1.023 68 L CA 0.011 54.987 54.840 0.227 0.000 0.812 68 L CB 1.747 43.967 42.059 0.268 0.000 1.223 68 L HN 0.475 nan 8.230 nan 0.000 0.421 69 V N 4.727 124.801 119.914 0.266 0.000 2.483 69 V HA 0.453 4.573 4.120 -0.000 0.000 0.295 69 V C -0.910 175.424 176.094 0.401 0.000 1.035 69 V CA -0.645 61.825 62.300 0.284 0.000 0.896 69 V CB 1.757 33.681 31.823 0.168 0.000 0.986 69 V HN 0.787 nan 8.190 nan 0.000 0.447 70 W N 5.355 126.802 121.300 0.244 0.000 2.715 70 W HA 0.469 5.129 4.660 -0.000 0.000 0.331 70 W C -1.929 174.823 176.519 0.388 0.000 1.031 70 W CA -1.246 56.298 57.345 0.333 0.000 1.237 70 W CB 2.008 31.580 29.460 0.186 0.000 1.378 70 W HN 0.735 nan 8.180 nan 0.000 0.454 71 W N 5.748 127.226 121.300 0.296 0.000 2.683 71 W HA 0.606 5.266 4.660 -0.000 0.000 0.329 71 W C -0.548 176.188 176.519 0.361 0.000 1.037 71 W CA -0.199 57.341 57.345 0.324 0.000 1.232 71 W CB 1.782 31.322 29.460 0.134 0.000 1.390 71 W HN 0.545 nan 8.180 nan 0.000 0.465 72 G N 2.671 111.674 108.800 0.338 0.000 2.695 72 G HA2 0.430 4.390 3.960 -0.000 0.000 0.290 72 G HA3 0.430 4.390 3.960 -0.000 0.000 0.290 72 G C -1.529 173.239 174.900 -0.220 0.000 1.410 72 G CA -0.310 44.981 45.100 0.318 0.000 0.844 72 G HN 0.730 nan 8.290 nan 0.000 0.478 73 H N -0.476 118.306 119.070 -0.480 0.000 2.170 73 H HA 0.065 4.621 4.556 -0.000 0.000 0.131 73 H C 1.493 176.588 175.328 -0.389 0.000 1.173 73 H CA 0.543 56.357 56.048 -0.389 0.000 1.147 73 H CB 0.310 30.071 29.762 -0.002 0.000 0.697 73 H HN 0.369 nan 8.280 nan 0.000 0.259 74 I N -0.322 120.032 120.570 -0.359 0.000 3.883 74 I HA 0.510 4.680 4.170 -0.000 0.000 0.326 74 I C 0.713 176.683 176.117 -0.244 0.000 1.283 74 I CA 0.761 61.833 61.300 -0.380 0.000 1.161 74 I CB 1.149 38.913 38.000 -0.392 0.000 1.012 74 I HN 0.187 nan 8.210 nan 0.000 0.421 75 A N -0.100 122.579 122.820 -0.234 0.000 2.585 75 A HA 0.318 4.638 4.320 -0.000 0.000 0.281 75 A C 0.983 178.566 177.584 -0.003 0.000 0.945 75 A CA -0.426 51.556 52.037 -0.092 0.000 1.031 75 A CB -0.717 18.253 19.000 -0.050 0.000 1.221 75 A HN 0.321 nan 8.150 nan 0.000 0.496 76 H N 1.604 120.717 119.070 0.072 0.000 2.387 76 H HA -0.167 4.389 4.556 -0.000 0.000 0.299 76 H C 1.467 176.818 175.328 0.038 0.000 1.099 76 H CA 1.888 57.990 56.048 0.089 0.000 1.315 76 H CB 0.023 29.810 29.762 0.042 0.000 1.380 76 H HN 0.784 nan 8.280 nan 0.000 0.513 77 D N 1.064 121.538 120.400 0.124 0.000 2.310 77 D HA -0.130 4.510 4.640 -0.000 0.000 0.212 77 D C 1.156 177.487 176.300 0.052 0.000 0.965 77 D CA 0.575 54.607 54.000 0.055 0.000 0.879 77 D CB -0.322 40.489 40.800 0.018 0.000 0.921 77 D HN 0.491 nan 8.370 nan 0.000 0.510 78 E N 0.411 120.646 120.200 0.058 0.000 2.481 78 E HA 0.068 4.418 4.350 -0.000 0.000 0.195 78 E C 0.215 176.839 176.600 0.040 0.000 1.047 78 E CA -0.115 56.322 56.400 0.062 0.000 0.867 78 E CB 0.809 30.543 29.700 0.056 0.000 0.858 78 E HN 0.119 nan 8.360 nan 0.000 0.513 79 V N 3.326 123.239 119.914 -0.002 0.000 2.470 79 V HA 0.002 4.122 4.120 -0.000 0.000 0.276 79 V C 0.571 176.738 176.094 0.121 0.000 1.040 79 V CA -0.065 62.167 62.300 -0.112 0.000 1.008 79 V CB 0.544 32.365 31.823 -0.004 0.000 0.990 79 V HN 0.071 nan 8.190 nan 0.000 0.477 80 K N 3.536 124.162 120.400 0.377 0.000 2.382 80 K HA 0.069 4.389 4.320 -0.000 0.000 0.275 80 K C 0.663 177.347 176.600 0.140 0.000 1.009 80 K CA -0.397 56.036 56.287 0.244 0.000 0.970 80 K CB 0.692 33.340 32.500 0.247 0.000 0.934 80 K HN 0.566 nan 8.250 nan 0.000 0.479 81 D N 2.163 122.607 120.400 0.072 0.000 2.158 81 D HA -0.219 4.421 4.640 -0.000 0.000 0.197 81 D C 1.633 177.954 176.300 0.034 0.000 0.995 81 D CA 1.452 55.469 54.000 0.029 0.000 0.846 81 D CB 0.139 40.941 40.800 0.003 0.000 0.941 81 D HN 0.702 nan 8.370 nan 0.000 0.456 82 E N 0.544 120.773 120.200 0.050 0.000 2.085 82 E HA -0.165 4.185 4.350 -0.000 0.000 0.194 82 E C 1.966 178.604 176.600 0.063 0.000 0.994 82 E CA 1.075 57.502 56.400 0.045 0.000 0.801 82 E CB 0.134 29.858 29.700 0.040 0.000 0.743 82 E HN 0.056 nan 8.360 nan 0.000 0.453 83 V N 0.387 120.363 119.914 0.103 0.000 2.379 83 V HA -0.185 3.935 4.120 -0.000 0.000 0.245 83 V C 2.428 178.583 176.094 0.100 0.000 1.044 83 V CA 1.208 63.590 62.300 0.135 0.000 1.036 83 V CB -0.052 31.928 31.823 0.262 0.000 0.664 83 V HN 0.212 nan 8.190 nan 0.000 0.453 84 V N -0.064 119.886 119.914 0.061 0.000 2.287 84 V HA -0.245 3.875 4.120 -0.000 0.000 0.248 84 V C 2.645 178.741 176.094 0.004 0.000 1.053 84 V CA 1.979 64.266 62.300 -0.021 0.000 1.027 84 V CB -0.627 31.154 31.823 -0.069 0.000 0.646 84 V HN 0.544 nan 8.190 nan 0.000 0.447 85 E N -0.111 120.096 120.200 0.012 0.000 2.077 85 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 85 E C 2.331 178.979 176.600 0.080 0.000 0.989 85 E CA 1.224 57.644 56.400 0.033 0.000 0.800 85 E CB -0.325 29.383 29.700 0.012 0.000 0.746 85 E HN 0.529 nan 8.360 nan 0.000 0.452 86 R N 0.741 121.281 120.500 0.068 0.000 2.073 86 R HA -0.122 4.217 4.340 -0.000 0.000 0.234 86 R C 2.380 178.725 176.300 0.074 0.000 1.134 86 R CA 1.412 57.554 56.100 0.071 0.000 0.952 86 R CB -0.149 30.195 30.300 0.072 0.000 0.850 86 R HN -0.001 nan 8.270 nan 0.000 0.433 87 V N 0.774 120.734 119.914 0.076 0.000 2.295 87 V HA -0.298 3.822 4.120 -0.000 0.000 0.246 87 V C 2.478 178.602 176.094 0.050 0.000 1.049 87 V CA 2.185 64.523 62.300 0.065 0.000 1.024 87 V CB -0.961 30.887 31.823 0.040 0.000 0.648 87 V HN 0.529 nan 8.190 nan 0.000 0.447 88 H N 0.902 119.950 119.070 -0.037 0.000 2.289 88 H HA -0.196 4.360 4.556 -0.000 0.000 0.296 88 H C 2.634 177.956 175.328 -0.011 0.000 1.091 88 H CA 2.395 58.418 56.048 -0.041 0.000 1.274 88 H CB 0.039 29.763 29.762 -0.063 0.000 1.364 88 H HN 0.326 nan 8.280 nan 0.000 0.490 89 R N -0.217 120.303 120.500 0.033 0.000 2.091 89 R HA -0.113 4.227 4.340 -0.000 0.000 0.238 89 R C 2.676 178.961 176.300 -0.025 0.000 1.136 89 R CA 1.165 57.264 56.100 -0.002 0.000 0.959 89 R CB -0.028 30.304 30.300 0.053 0.000 0.856 89 R HN 0.272 nan 8.270 nan 0.000 0.437 90 R N 0.269 120.770 120.500 0.001 0.000 2.075 90 R HA -0.060 4.280 4.340 -0.000 0.000 0.232 90 R C 2.299 178.594 176.300 -0.008 0.000 1.126 90 R CA 0.980 57.088 56.100 0.013 0.000 0.963 90 R CB -0.707 29.618 30.300 0.041 0.000 0.858 90 R HN 0.138 nan 8.270 nan 0.000 0.435 91 V N 1.772 121.663 119.914 -0.038 0.000 2.295 91 V HA -0.210 3.910 4.120 -0.000 0.000 0.246 91 V C 2.505 178.558 176.094 -0.069 0.000 1.049 91 V CA 1.523 63.798 62.300 -0.042 0.000 1.024 91 V CB -0.492 31.296 31.823 -0.058 0.000 0.648 91 V HN 0.214 nan 8.190 nan 0.000 0.447 92 L N -0.340 120.796 121.223 -0.146 0.000 2.131 92 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 92 L C 2.409 179.266 176.870 -0.021 0.000 1.092 92 L CA 1.559 56.337 54.840 -0.104 0.000 0.759 92 L CB -0.631 41.331 42.059 -0.162 0.000 0.903 92 L HN 0.407 nan 8.230 nan 0.000 0.435 93 E N -0.489 119.705 120.200 -0.010 0.000 2.418 93 E HA -0.044 4.306 4.350 -0.000 0.000 0.197 93 E C 1.475 178.078 176.600 0.004 0.000 1.026 93 E CA 0.594 57.001 56.400 0.011 0.000 0.862 93 E CB 0.178 29.887 29.700 0.016 0.000 0.799 93 E HN 0.599 nan 8.360 nan 0.000 0.518 94 G N 0.751 109.550 108.800 -0.002 0.000 2.425 94 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.177 94 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.177 94 G C 0.186 175.086 174.900 0.001 0.000 0.999 94 G CA -0.165 44.931 45.100 -0.006 0.000 0.723 94 G HN 0.148 nan 8.290 nan 0.000 0.491 95 M N 2.149 121.759 119.600 0.017 0.000 2.248 95 M HA 0.478 4.958 4.480 -0.000 0.000 0.345 95 M C 1.069 177.399 176.300 0.050 0.000 1.243 95 M CA 0.843 56.167 55.300 0.039 0.000 1.090 95 M CB 0.435 33.068 32.600 0.055 0.000 1.683 95 M HN 0.275 nan 8.290 nan 0.000 0.450 96 G N 4.100 112.939 108.800 0.065 0.000 2.507 96 G HA2 0.512 4.472 3.960 -0.000 0.000 0.271 96 G HA3 0.512 4.472 3.960 -0.000 0.000 0.271 96 G C -1.661 173.335 174.900 0.160 0.000 1.189 96 G CA -0.669 44.489 45.100 0.096 0.000 0.859 96 G HN 0.668 nan 8.290 nan 0.000 0.542 97 L N 1.565 122.924 121.223 0.226 0.000 2.439 97 L HA 0.528 4.868 4.340 -0.000 0.000 0.270 97 L C -1.223 175.853 176.870 0.344 0.000 0.972 97 L CA -0.804 54.194 54.840 0.263 0.000 0.836 97 L CB 1.898 44.095 42.059 0.230 0.000 1.255 97 L HN 0.292 nan 8.230 nan 0.000 0.404 98 I N 6.424 127.192 120.570 0.331 0.000 2.354 98 I HA 0.405 4.575 4.170 -0.000 0.000 0.286 98 I C -0.317 175.976 176.117 0.292 0.000 1.007 98 I CA -0.642 60.866 61.300 0.347 0.000 1.167 98 I CB 1.514 39.713 38.000 0.331 0.000 1.320 98 I HN 0.214 nan 8.210 nan 0.000 0.458 99 V N 7.474 127.512 119.914 0.206 0.000 2.394 99 V HA 0.469 4.589 4.120 -0.000 0.000 0.282 99 V C 0.221 176.322 176.094 0.012 0.000 1.031 99 V CA -0.581 61.803 62.300 0.140 0.000 0.881 99 V CB 2.023 33.815 31.823 -0.052 0.000 0.982 99 V HN 0.433 nan 8.190 nan 0.000 0.451 100 L N 4.518 125.823 121.223 0.137 0.000 2.329 100 L HA 0.599 4.939 4.340 -0.000 0.000 0.279 100 L C 0.711 177.647 176.870 0.110 0.000 1.014 100 L CA -0.508 54.400 54.840 0.114 0.000 0.814 100 L CB 1.299 43.591 42.059 0.388 0.000 1.257 100 L HN 0.898 nan 8.230 nan 0.000 0.424 101 H N 2.259 121.286 119.070 -0.072 0.000 1.452 101 H HA -0.396 4.159 4.556 -0.000 0.000 0.090 101 H C 1.600 177.068 175.328 0.232 0.000 0.942 101 H CA 2.224 58.291 56.048 0.032 0.000 1.901 101 H CB -0.877 28.899 29.762 0.023 0.000 2.257 101 H HN 0.721 nan 8.280 nan 0.000 0.961 102 S N 0.058 115.551 115.700 -0.345 0.000 2.555 102 S HA 0.050 4.520 4.470 -0.000 0.000 0.230 102 S C 2.255 176.757 174.600 -0.163 0.000 0.978 102 S CA 0.733 58.749 58.200 -0.306 0.000 0.934 102 S CB -0.482 62.407 63.200 -0.518 0.000 0.766 102 S HN 0.815 nan 8.310 nan 0.000 0.533 103 G N 2.258 111.010 108.800 -0.079 0.000 2.527 103 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.219 103 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.219 103 G C 1.092 175.960 174.900 -0.055 0.000 1.117 103 G CA 0.959 46.126 45.100 0.112 0.000 0.759 103 G HN 0.943 nan 8.290 nan 0.000 0.556 104 H N -2.140 116.897 119.070 -0.056 0.000 2.489 104 H HA 0.057 4.613 4.556 -0.000 0.000 0.293 104 H C 1.393 176.736 175.328 0.026 0.000 1.066 104 H CA 0.830 56.798 56.048 -0.133 0.000 1.305 104 H CB -0.290 29.308 29.762 -0.273 0.000 1.386 104 H HN 0.273 nan 8.280 nan 0.000 0.551 105 F N 1.882 121.305 119.950 -0.879 0.000 2.664 105 F HA 0.246 4.773 4.527 -0.000 0.000 0.303 105 F C 0.635 175.853 175.800 -0.971 0.000 1.092 105 F CA -0.753 56.766 58.000 -0.802 0.000 1.305 105 F CB -0.436 38.073 39.000 -0.819 0.000 1.054 105 F HN 0.216 nan 8.300 nan 0.000 0.565 106 S N -0.338 115.023 115.700 -0.566 0.000 2.568 106 S HA 0.024 4.494 4.470 -0.000 0.000 0.282 106 S C 1.415 175.855 174.600 -0.267 0.000 1.338 106 S CA -0.482 57.494 58.200 -0.373 0.000 1.045 106 S CB 1.056 64.084 63.200 -0.286 0.000 0.873 106 S HN 0.333 nan 8.310 nan 0.000 0.516 107 K N 0.659 120.935 120.400 -0.208 0.000 2.063 107 K HA -0.135 4.185 4.320 -0.000 0.000 0.208 107 K C 1.826 178.277 176.600 -0.250 0.000 1.048 107 K CA 1.438 57.608 56.287 -0.195 0.000 0.928 107 K CB -0.470 31.947 32.500 -0.138 0.000 0.713 107 K HN 0.625 nan 8.250 nan 0.000 0.442 108 I N 0.648 120.978 120.570 -0.399 0.000 2.202 108 I HA -0.234 3.936 4.170 -0.000 0.000 0.242 108 I C 1.903 177.894 176.117 -0.210 0.000 1.091 108 I CA 1.191 62.265 61.300 -0.377 0.000 1.368 108 I CB -0.313 37.287 38.000 -0.668 0.000 1.058 108 I HN 0.033 nan 8.210 nan 0.000 0.410 109 F N 1.565 121.294 119.950 -0.369 0.000 2.134 109 F HA -0.182 4.345 4.527 -0.000 0.000 0.299 109 F C 2.379 178.046 175.800 -0.222 0.000 1.097 109 F CA 1.782 59.635 58.000 -0.246 0.000 1.264 109 F CB -0.432 38.457 39.000 -0.184 0.000 1.001 109 F HN 0.003 nan 8.300 nan 0.000 0.479 110 K N 0.088 120.369 120.400 -0.197 0.000 2.057 110 K HA -0.231 4.089 4.320 -0.000 0.000 0.207 110 K C 2.196 178.632 176.600 -0.274 0.000 1.049 110 K CA 1.591 57.731 56.287 -0.246 0.000 0.931 110 K CB -0.273 32.144 32.500 -0.137 0.000 0.714 110 K HN 0.234 nan 8.250 nan 0.000 0.440 111 K N 1.361 121.620 120.400 -0.235 0.000 2.026 111 K HA -0.122 4.198 4.320 -0.000 0.000 0.208 111 K C 2.094 178.572 176.600 -0.203 0.000 1.048 111 K CA 1.087 57.238 56.287 -0.227 0.000 0.929 111 K CB -0.067 32.288 32.500 -0.241 0.000 0.713 111 K HN 0.015 nan 8.250 nan 0.000 0.439 112 L N 0.405 121.516 121.223 -0.186 0.000 2.083 112 L HA -0.177 4.163 4.340 -0.000 0.000 0.209 112 L C 2.545 179.211 176.870 -0.339 0.000 1.083 112 L CA 0.775 55.510 54.840 -0.175 0.000 0.752 112 L CB -0.252 41.714 42.059 -0.155 0.000 0.899 112 L HN 0.300 nan 8.230 nan 0.000 0.433 113 M N -1.045 118.223 119.600 -0.553 0.000 2.236 113 M HA 0.106 4.586 4.480 -0.000 0.000 0.266 113 M C 1.820 177.904 176.300 -0.361 0.000 1.070 113 M CA 1.245 56.166 55.300 -0.631 0.000 1.137 113 M CB -1.200 30.836 32.600 -0.940 0.000 1.378 113 M HN 0.395 nan 8.290 nan 0.000 0.426 114 G N 1.672 110.303 108.800 -0.282 0.000 2.155 114 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.257 114 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.257 114 G C 0.381 175.185 174.900 -0.161 0.000 0.983 114 G CA 0.892 45.879 45.100 -0.189 0.000 0.676 114 G HN 0.605 nan 8.290 nan 0.000 0.528 115 T N -4.557 109.880 114.554 -0.196 0.000 2.819 115 T HA 0.682 5.032 4.350 -0.000 0.000 0.282 115 T C 1.509 176.147 174.700 -0.103 0.000 1.035 115 T CA 0.806 62.825 62.100 -0.134 0.000 1.010 115 T CB 1.238 70.009 68.868 -0.163 0.000 1.267 115 T HN 0.836 nan 8.240 nan 0.000 0.549 116 T N -2.427 112.111 114.554 -0.027 0.000 2.951 116 T HA -0.005 4.345 4.350 -0.000 0.000 0.268 116 T C 1.403 176.209 174.700 0.176 0.000 1.073 116 T CA 0.804 62.938 62.100 0.056 0.000 1.134 116 T CB -1.351 67.579 68.868 0.104 0.000 0.884 116 T HN 1.056 nan 8.240 nan 0.000 0.479 117 C N 1.685 121.028 119.300 0.072 0.000 4.417 117 C HA -0.133 4.327 4.460 -0.000 0.000 0.284 117 C C 0.610 175.778 174.990 0.297 0.000 1.379 117 C CA -0.074 59.024 59.018 0.133 0.000 1.918 117 C CB -3.317 24.553 27.740 0.217 0.000 1.280 117 C HN 0.797 nan 8.230 nan 0.000 0.783 118 N N 0.533 119.411 118.700 0.296 0.000 2.347 118 N HA 0.784 5.524 4.740 -0.000 0.000 0.253 118 N C -0.260 175.320 175.510 0.116 0.000 1.274 118 N CA 0.579 53.801 53.050 0.287 0.000 0.941 118 N CB 0.717 39.421 38.487 0.362 0.000 1.200 118 N HN 0.625 nan 8.380 nan 0.000 0.514 119 L N -2.616 118.633 121.223 0.044 0.000 2.999 119 L HA 0.563 4.903 4.340 -0.000 0.000 0.274 119 L C -0.701 176.204 176.870 0.058 0.000 1.044 119 L CA -0.973 53.859 54.840 -0.013 0.000 0.943 119 L CB 0.481 42.355 42.059 -0.309 0.000 1.522 119 L HN 0.299 nan 8.230 nan 0.000 0.400 120 K N 1.034 121.462 120.400 0.046 0.000 2.154 120 K HA 0.697 5.017 4.320 -0.000 0.000 0.264 120 K C -1.294 175.319 176.600 0.023 0.000 1.008 120 K CA -0.269 56.025 56.287 0.012 0.000 0.937 120 K CB 1.089 33.579 32.500 -0.016 0.000 1.002 120 K HN 0.750 nan 8.250 nan 0.000 0.469 121 W N 0.893 122.102 121.300 -0.152 0.000 3.066 121 W HA 0.562 5.222 4.660 -0.000 0.000 0.330 121 W C -1.704 174.741 176.519 -0.122 0.000 1.253 121 W CA -0.923 56.326 57.345 -0.161 0.000 1.187 121 W CB 1.125 30.503 29.460 -0.136 0.000 1.434 121 W HN 0.630 nan 8.180 nan 0.000 0.572 122 R N 1.661 122.223 120.500 0.104 0.000 2.563 122 R HA 0.223 4.563 4.340 -0.000 0.000 0.262 122 R C -1.745 174.624 176.300 0.114 0.000 1.128 122 R CA -0.388 55.690 56.100 -0.038 0.000 0.969 122 R CB 2.463 32.657 30.300 -0.177 0.000 1.251 122 R HN 0.684 nan 8.270 nan 0.000 0.442 123 E N 3.180 123.487 120.200 0.178 0.000 2.070 123 E HA 0.442 4.792 4.350 -0.000 0.000 0.261 123 E C -0.783 175.875 176.600 0.097 0.000 0.926 123 E CA -0.043 56.438 56.400 0.134 0.000 0.760 123 E CB 1.321 31.139 29.700 0.197 0.000 1.133 123 E HN 0.667 nan 8.360 nan 0.000 0.420 124 A N 4.308 127.164 122.820 0.060 0.000 2.630 124 A HA 0.199 4.519 4.320 -0.000 0.000 0.287 124 A C -0.176 177.435 177.584 0.045 0.000 1.040 124 A CA -0.302 51.760 52.037 0.042 0.000 0.971 124 A CB 0.355 19.350 19.000 -0.008 0.000 1.241 124 A HN 0.699 nan 8.150 nan 0.000 0.558 125 D N 1.067 121.518 120.400 0.086 0.000 2.708 125 D HA -0.174 4.466 4.640 -0.000 0.000 0.236 125 D C 0.303 176.553 176.300 -0.083 0.000 1.146 125 D CA 1.738 55.743 54.000 0.009 0.000 0.662 125 D CB -1.241 39.615 40.800 0.094 0.000 1.059 125 D HN 0.929 nan 8.370 nan 0.000 0.428 126 E N -0.617 119.527 120.200 -0.093 0.000 2.239 126 E HA 0.447 4.797 4.350 -0.000 0.000 0.261 126 E C -0.006 176.575 176.600 -0.030 0.000 1.016 126 E CA -1.017 55.358 56.400 -0.041 0.000 0.882 126 E CB 1.977 31.669 29.700 -0.014 0.000 1.190 126 E HN 0.017 nan 8.360 nan 0.000 0.415 127 K N 0.767 121.189 120.400 0.035 0.000 2.218 127 K HA 0.082 4.402 4.320 -0.000 0.000 0.276 127 K C -0.723 175.926 176.600 0.082 0.000 1.022 127 K CA -0.196 56.123 56.287 0.054 0.000 0.946 127 K CB 1.052 33.638 32.500 0.143 0.000 1.000 127 K HN 0.583 nan 8.250 nan 0.000 0.468 128 E N 3.494 123.670 120.200 -0.041 0.000 2.222 128 E HA 0.241 4.591 4.350 -0.000 0.000 0.267 128 E C -1.480 175.004 176.600 -0.193 0.000 0.884 128 E CA -0.891 55.354 56.400 -0.258 0.000 0.764 128 E CB 1.498 30.968 29.700 -0.383 0.000 1.169 128 E HN 0.473 nan 8.360 nan 0.000 0.413 129 R N 4.775 125.171 120.500 -0.174 0.000 2.451 129 R HA 0.331 4.671 4.340 -0.000 0.000 0.307 129 R C -1.448 174.712 176.300 -0.233 0.000 0.965 129 R CA -0.631 55.296 56.100 -0.287 0.000 0.865 129 R CB 0.677 30.694 30.300 -0.472 0.000 1.174 129 R HN 0.438 nan 8.270 nan 0.000 0.455 130 L N 5.276 126.377 121.223 -0.203 0.000 2.282 130 L HA 0.369 4.709 4.340 -0.000 0.000 0.287 130 L C -0.744 176.258 176.870 0.220 0.000 1.075 130 L CA -0.172 54.676 54.840 0.014 0.000 0.839 130 L CB 0.405 42.364 42.059 -0.167 0.000 1.219 130 L HN 0.485 nan 8.230 nan 0.000 0.434 131 W N 3.013 124.487 121.300 0.291 0.000 2.287 131 W HA 0.418 5.078 4.660 -0.000 0.000 0.313 131 W C -0.017 176.678 176.519 0.293 0.000 1.267 131 W CA -0.557 56.957 57.345 0.282 0.000 1.201 131 W CB 0.835 30.387 29.460 0.152 0.000 1.196 131 W HN 0.096 nan 8.180 nan 0.000 0.536 132 V N 5.138 125.302 119.914 0.418 0.000 2.508 132 V HA 0.014 4.134 4.120 -0.000 0.000 0.281 132 V C 0.684 176.836 176.094 0.096 0.000 1.041 132 V CA -0.154 62.176 62.300 0.051 0.000 1.016 132 V CB 0.681 32.487 31.823 -0.029 0.000 0.984 132 V HN 0.601 nan 8.190 nan 0.000 0.478 133 V N 1.612 121.519 119.914 -0.012 0.000 3.346 133 V HA 0.649 4.769 4.120 -0.000 0.000 0.309 133 V C 0.743 176.813 176.094 -0.040 0.000 1.457 133 V CA 0.514 62.819 62.300 0.009 0.000 1.069 133 V CB 0.561 32.410 31.823 0.043 0.000 0.944 133 V HN 0.822 nan 8.190 nan 0.000 0.449 134 A N 1.825 124.583 122.820 -0.103 0.000 3.258 134 A HA 0.717 5.037 4.320 -0.000 0.000 0.318 134 A C -1.376 176.173 177.584 -0.059 0.000 0.990 134 A CA -0.891 51.101 52.037 -0.075 0.000 0.885 134 A CB 0.473 19.406 19.000 -0.113 0.000 1.090 134 A HN 0.316 nan 8.150 nan 0.000 0.479 135 P HA -0.048 nan 4.420 nan 0.000 0.226 135 P C 1.171 178.462 177.300 -0.015 0.000 1.153 135 P CA 1.542 64.626 63.100 -0.025 0.000 0.777 135 P CB 0.228 31.929 31.700 0.002 0.000 0.794 136 G N -1.432 107.365 108.800 -0.004 0.000 3.189 136 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.225 136 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.225 136 G C 0.385 175.271 174.900 -0.022 0.000 1.159 136 G CA -0.036 45.058 45.100 -0.010 0.000 0.763 136 G HN 0.293 nan 8.290 nan 0.000 0.549 137 H N 1.290 120.296 119.070 -0.108 0.000 2.683 137 H HA 0.148 4.704 4.556 -0.000 0.000 0.339 137 H C -1.476 173.765 175.328 -0.145 0.000 1.081 137 H CA -1.432 54.529 56.048 -0.144 0.000 1.432 137 H CB 2.220 31.838 29.762 -0.240 0.000 1.462 137 H HN -0.072 nan 8.280 nan 0.000 0.557 138 P HA -0.117 nan 4.420 nan 0.000 0.221 138 P C 1.605 178.904 177.300 -0.002 0.000 1.145 138 P CA 1.044 64.105 63.100 -0.066 0.000 0.795 138 P CB 0.187 31.871 31.700 -0.027 0.000 0.775 139 I N -0.805 119.789 120.570 0.040 0.000 2.493 139 I HA -0.131 4.039 4.170 -0.000 0.000 0.254 139 I C 1.705 177.741 176.117 -0.134 0.000 1.160 139 I CA 1.188 62.366 61.300 -0.203 0.000 1.445 139 I CB -0.291 37.307 38.000 -0.670 0.000 1.086 139 I HN -0.098 nan 8.210 nan 0.000 0.433 140 V N -2.147 117.709 119.914 -0.096 0.000 3.514 140 V HA 0.168 4.288 4.120 -0.000 0.000 0.301 140 V C 0.835 176.926 176.094 -0.004 0.000 1.346 140 V CA -0.381 61.883 62.300 -0.059 0.000 1.156 140 V CB -0.771 30.957 31.823 -0.159 0.000 1.029 140 V HN 0.249 nan 8.190 nan 0.000 0.428 141 E N 1.596 121.799 120.200 0.005 0.000 2.493 141 E HA 0.313 4.663 4.350 -0.000 0.000 0.255 141 E C 1.384 178.008 176.600 0.039 0.000 0.999 141 E CA 1.015 57.427 56.400 0.021 0.000 0.934 141 E CB -0.010 29.707 29.700 0.029 0.000 0.940 141 E HN 0.861 nan 8.360 nan 0.000 0.473 142 G N 4.572 113.392 108.800 0.033 0.000 2.159 142 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.256 142 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.256 142 G C 0.573 175.499 174.900 0.043 0.000 0.977 142 G CA 0.188 45.313 45.100 0.041 0.000 0.652 142 G HN 0.558 nan 8.290 nan 0.000 0.531 143 I N 0.885 121.481 120.570 0.043 0.000 3.265 143 I HA 0.368 4.538 4.170 -0.000 0.000 0.282 143 I C 1.864 177.984 176.117 0.005 0.000 1.207 143 I CA 1.822 63.158 61.300 0.059 0.000 1.449 143 I CB -1.026 37.052 38.000 0.130 0.000 1.121 143 I HN 1.325 nan 8.210 nan 0.000 0.442 144 G N 2.323 111.110 108.800 -0.023 0.000 2.728 144 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.294 144 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.294 144 G C -1.897 172.958 174.900 -0.075 0.000 1.342 144 G CA -0.090 44.955 45.100 -0.092 0.000 0.866 144 G HN 0.061 nan 8.290 nan 0.000 0.534 145 P HA 0.160 nan 4.420 nan 0.000 0.225 145 P C 0.192 177.544 177.300 0.087 0.000 1.156 145 P CA 2.042 65.161 63.100 0.030 0.000 0.787 145 P CB -0.093 31.673 31.700 0.111 0.000 0.802 146 Y N -2.843 117.385 120.300 -0.120 0.000 2.689 146 Y HA 0.637 5.187 4.550 -0.000 0.000 0.333 146 Y C -1.173 174.637 175.900 -0.150 0.000 1.208 146 Y CA -1.986 55.977 58.100 -0.228 0.000 1.055 146 Y CB 0.327 38.290 38.460 -0.828 0.000 1.304 146 Y HN -0.368 nan 8.280 nan 0.000 0.455 147 I N 1.891 122.513 120.570 0.086 0.000 2.404 147 I HA 0.392 4.562 4.170 -0.000 0.000 0.293 147 I C -0.723 175.373 176.117 -0.035 0.000 0.992 147 I CA -0.689 60.594 61.300 -0.029 0.000 1.149 147 I CB 1.991 39.895 38.000 -0.160 0.000 1.315 147 I HN 0.710 nan 8.210 nan 0.000 0.446 148 E N 6.725 126.926 120.200 0.001 0.000 2.171 148 E HA 0.582 4.932 4.350 -0.000 0.000 0.271 148 E C -1.558 174.993 176.600 -0.082 0.000 0.916 148 E CA -0.643 55.730 56.400 -0.044 0.000 0.774 148 E CB 1.540 31.265 29.700 0.043 0.000 1.128 148 E HN 0.482 nan 8.360 nan 0.000 0.403 149 L N 4.414 125.556 121.223 -0.134 0.000 2.325 149 L HA 0.296 4.636 4.340 -0.000 0.000 0.281 149 L C 1.006 177.814 176.870 -0.103 0.000 1.004 149 L CA -0.749 54.014 54.840 -0.127 0.000 0.823 149 L CB 1.654 43.581 42.059 -0.221 0.000 1.236 149 L HN 0.601 nan 8.230 nan 0.000 0.415 150 E N 1.643 121.801 120.200 -0.070 0.000 2.150 150 E HA -0.058 4.291 4.350 -0.000 0.000 0.193 150 E C -0.097 176.427 176.600 -0.127 0.000 0.985 150 E CA 1.050 57.410 56.400 -0.066 0.000 0.814 150 E CB 0.282 29.962 29.700 -0.035 0.000 0.752 150 E HN 0.595 nan 8.360 nan 0.000 0.466 151 Q N -0.247 119.402 119.800 -0.253 0.000 2.289 151 Q HA 0.370 4.710 4.340 -0.000 0.000 0.270 151 Q C -0.586 174.929 176.000 -0.808 0.000 1.038 151 Q CA -0.411 55.101 55.803 -0.485 0.000 0.812 151 Q CB 2.735 31.145 28.738 -0.546 0.000 1.300 151 Q HN -0.131 nan 8.270 nan 0.000 0.427 152 E N 1.057 120.836 120.200 -0.702 0.000 2.447 152 E HA 0.184 4.534 4.350 -0.000 0.000 0.279 152 E C -1.580 174.879 176.600 -0.235 0.000 1.053 152 E CA -0.599 55.477 56.400 -0.540 0.000 0.840 152 E CB 2.259 31.819 29.700 -0.233 0.000 1.409 152 E HN 0.616 nan 8.360 nan 0.000 0.461 153 E N 1.638 121.786 120.200 -0.086 0.000 2.229 153 E HA 0.158 4.508 4.350 -0.000 0.000 0.283 153 E C -0.182 176.232 176.600 -0.310 0.000 1.030 153 E CA -0.422 55.873 56.400 -0.175 0.000 0.836 153 E CB 0.710 30.184 29.700 -0.377 0.000 1.068 153 E HN 0.249 nan 8.360 nan 0.000 0.401 154 M N 5.338 124.694 119.600 -0.407 0.000 2.219 154 M HA 0.122 4.602 4.480 -0.000 0.000 0.353 154 M C -1.693 174.255 176.300 -0.587 0.000 1.304 154 M CA 0.053 54.736 55.300 -1.029 0.000 1.115 154 M CB 0.048 32.113 32.600 -0.892 0.000 1.664 154 M HN 0.527 nan 8.290 nan 0.000 0.459 155 Y N 2.202 121.880 120.300 -1.037 0.000 2.487 155 Y HA 0.783 5.333 4.550 -0.000 0.000 0.337 155 Y C 0.643 176.104 175.900 -0.732 0.000 1.076 155 Y CA -1.625 55.915 58.100 -0.933 0.000 1.115 155 Y CB 1.888 39.384 38.460 -1.606 0.000 1.235 155 Y HN 0.769 nan 8.280 nan 0.000 0.468 156 G N 1.459 110.211 108.800 -0.080 0.000 2.667 156 G HA2 0.427 4.387 3.960 -0.000 0.000 0.298 156 G HA3 0.427 4.387 3.960 -0.000 0.000 0.298 156 G C -1.161 173.959 174.900 0.366 0.000 1.377 156 G CA -0.846 44.389 45.100 0.224 0.000 0.964 156 G HN 0.339 nan 8.290 nan 0.000 0.493 157 E N 0.142 120.545 120.200 0.339 0.000 2.404 157 E HA 0.099 4.449 4.350 -0.000 0.000 0.261 157 E C -0.774 175.974 176.600 0.246 0.000 1.074 157 E CA -0.176 56.365 56.400 0.236 0.000 0.917 157 E CB 1.447 31.271 29.700 0.205 0.000 0.965 157 E HN 0.290 nan 8.360 nan 0.000 0.433 158 F N 3.416 123.431 119.950 0.107 0.000 2.438 158 F HA 0.156 4.683 4.527 -0.000 0.000 0.356 158 F C -0.480 175.434 175.800 0.190 0.000 1.099 158 F CA -0.861 57.207 58.000 0.112 0.000 1.185 158 F CB 0.233 39.276 39.000 0.072 0.000 1.115 158 F HN 0.185 nan 8.300 nan 0.000 0.526 159 F N 6.665 126.153 119.950 -0.771 0.000 2.404 159 F HA 0.213 4.740 4.527 -0.000 0.000 0.358 159 F C 0.047 175.121 175.800 -1.210 0.000 1.120 159 F CA -1.458 56.110 58.000 -0.720 0.000 1.144 159 F CB 0.004 38.605 39.000 -0.664 0.000 1.133 159 F HN 0.452 nan 8.300 nan 0.000 0.495 160 D N 7.736 127.733 120.400 -0.672 0.000 2.551 160 D HA 0.198 4.838 4.640 -0.000 0.000 0.223 160 D C -0.416 175.553 176.300 -0.551 0.000 1.144 160 D CA 0.109 53.752 54.000 -0.597 0.000 1.025 160 D CB -0.680 40.080 40.800 -0.067 0.000 1.085 160 D HN 0.478 nan 8.370 nan 0.000 0.506 161 I N -1.164 118.990 120.570 -0.694 0.000 2.785 161 I HA 0.671 4.841 4.170 -0.000 0.000 0.302 161 I C -2.477 173.491 176.117 -0.248 0.000 1.069 161 I CA -2.727 58.218 61.300 -0.592 0.000 1.045 161 I CB 1.880 39.379 38.000 -0.835 0.000 1.236 161 I HN -0.127 nan 8.210 nan 0.000 0.429 162 P HA 0.007 nan 4.420 nan 0.000 0.267 162 P C -0.529 176.840 177.300 0.116 0.000 1.200 162 P CA -0.020 63.075 63.100 -0.009 0.000 0.772 162 P CB 0.461 32.148 31.700 -0.023 0.000 0.855 163 E N 3.061 123.326 120.200 0.107 0.000 2.558 163 E HA 0.004 4.354 4.350 -0.000 0.000 0.255 163 E C -1.875 174.799 176.600 0.123 0.000 0.968 163 E CA -1.293 55.167 56.400 0.101 0.000 0.939 163 E CB -0.230 29.516 29.700 0.076 0.000 0.921 163 E HN 0.267 nan 8.360 nan 0.000 0.477 164 P HA -0.015 nan 4.420 nan 0.000 0.269 164 P C -0.181 177.042 177.300 -0.129 0.000 1.215 164 P CA -0.242 62.701 63.100 -0.262 0.000 0.780 164 P CB 0.601 32.087 31.700 -0.355 0.000 0.898 165 D N 0.646 120.960 120.400 -0.142 0.000 2.116 165 D HA -0.142 4.498 4.640 -0.000 0.000 0.193 165 D C 0.229 176.512 176.300 -0.028 0.000 0.998 165 D CA 1.697 55.690 54.000 -0.013 0.000 0.836 165 D CB 0.123 40.966 40.800 0.071 0.000 0.951 165 D HN 0.526 nan 8.370 nan 0.000 0.449 166 E N -1.326 118.815 120.200 -0.098 0.000 2.343 166 E HA 0.310 4.660 4.350 -0.000 0.000 0.278 166 E C -1.202 175.319 176.600 -0.132 0.000 0.910 166 E CA -0.388 55.959 56.400 -0.088 0.000 0.757 166 E CB 2.299 31.951 29.700 -0.080 0.000 1.218 166 E HN -0.180 nan 8.360 nan 0.000 0.435 167 T N 3.539 118.046 114.554 -0.078 0.000 2.749 167 T HA 0.262 4.612 4.350 -0.000 0.000 0.287 167 T C 0.912 175.570 174.700 -0.070 0.000 0.970 167 T CA -0.452 61.627 62.100 -0.034 0.000 0.980 167 T CB 0.546 69.423 68.868 0.015 0.000 0.924 167 T HN 0.318 nan 8.240 nan 0.000 0.456 168 I N 1.248 121.777 120.570 -0.068 0.000 3.039 168 I HA 0.320 4.490 4.170 -0.000 0.000 0.270 168 I C 0.133 176.074 176.117 -0.293 0.000 1.150 168 I CA 0.559 61.703 61.300 -0.259 0.000 1.448 168 I CB -0.260 37.530 38.000 -0.350 0.000 1.197 168 I HN 0.463 nan 8.210 nan 0.000 0.450 169 F N 0.855 120.902 119.950 0.162 0.000 2.551 169 F HA 0.589 5.116 4.527 -0.000 0.000 0.316 169 F C -0.098 175.832 175.800 0.218 0.000 1.089 169 F CA -0.673 57.457 58.000 0.217 0.000 0.915 169 F CB 2.053 41.226 39.000 0.288 0.000 1.186 169 F HN -0.303 nan 8.300 nan 0.000 0.456 170 I N 1.852 122.685 120.570 0.439 0.000 2.447 170 I HA 0.306 4.476 4.170 -0.000 0.000 0.287 170 I C -0.649 175.699 176.117 0.386 0.000 1.023 170 I CA -0.448 61.063 61.300 0.352 0.000 1.083 170 I CB 1.977 40.131 38.000 0.257 0.000 1.245 170 I HN 0.454 nan 8.210 nan 0.000 0.434 171 S N 4.561 120.445 115.700 0.307 0.000 2.586 171 S HA 0.324 4.794 4.470 -0.000 0.000 0.274 171 S C -1.060 173.633 174.600 0.155 0.000 1.281 171 S CA -0.431 57.837 58.200 0.114 0.000 1.035 171 S CB 1.001 64.082 63.200 -0.199 0.000 0.962 171 S HN 0.544 nan 8.310 nan 0.000 0.512 172 W N 3.735 124.972 121.300 -0.104 0.000 2.478 172 W HA 0.657 5.317 4.660 0.000 0.000 0.318 172 W C -1.888 174.424 176.519 -0.345 0.000 1.062 172 W CA -0.826 56.490 57.345 -0.048 0.000 1.210 172 W CB 0.526 30.060 29.460 0.123 0.000 1.325 172 W HN 0.470 nan 8.180 nan 0.000 0.496 173 F N 4.095 123.792 119.950 -0.422 0.000 2.492 173 F HA 0.214 4.741 4.527 0.000 0.000 0.327 173 F C 1.574 176.705 175.800 -1.114 0.000 1.079 173 F CA -0.783 56.923 58.000 -0.490 0.000 0.967 173 F CB 1.922 40.748 39.000 -0.289 0.000 1.169 173 F HN 0.545 nan 8.300 nan 0.000 0.472 174 E N 1.864 121.754 120.200 -0.516 0.000 2.097 174 E HA -0.180 4.170 4.350 -0.000 0.000 0.196 174 E C 2.045 178.432 176.600 -0.355 0.000 1.000 174 E CA 1.574 57.697 56.400 -0.462 0.000 0.804 174 E CB -0.199 29.479 29.700 -0.036 0.000 0.740 174 E HN 0.927 nan 8.360 nan 0.000 0.454 175 G N -1.196 107.471 108.800 -0.222 0.000 2.776 175 G HA2 0.062 4.022 3.960 -0.000 0.000 0.209 175 G HA3 0.062 4.022 3.960 -0.000 0.000 0.209 175 G C 0.971 175.769 174.900 -0.170 0.000 1.145 175 G CA 0.543 45.546 45.100 -0.162 0.000 0.791 175 G HN 0.545 nan 8.290 nan 0.000 0.530 176 G N -0.952 107.694 108.800 -0.255 0.000 2.229 176 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.189 176 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.189 176 G C 0.061 174.880 174.900 -0.135 0.000 1.000 176 G CA 0.033 45.017 45.100 -0.192 0.000 0.663 176 G HN 0.500 nan 8.290 nan 0.000 0.493 177 E N -0.314 119.828 120.200 -0.097 0.000 2.254 177 E HA 0.726 5.076 4.350 -0.000 0.000 0.261 177 E C 0.514 177.211 176.600 0.161 0.000 1.051 177 E CA -0.042 56.377 56.400 0.033 0.000 0.902 177 E CB 2.294 31.998 29.700 0.007 0.000 1.168 177 E HN 0.989 nan 8.360 nan 0.000 0.423 178 V N -1.771 118.293 119.914 0.250 0.000 3.102 178 V HA 0.771 4.891 4.120 -0.000 0.000 0.312 178 V C -1.188 175.188 176.094 0.470 0.000 1.135 178 V CA -0.924 61.577 62.300 0.335 0.000 1.022 178 V CB 1.707 33.666 31.823 0.227 0.000 1.056 178 V HN 0.582 nan 8.190 nan 0.000 0.436 179 F N 0.742 120.857 119.950 0.274 0.000 2.628 179 F HA 0.643 5.170 4.527 -0.000 0.000 0.309 179 F C 0.019 175.965 175.800 0.244 0.000 1.108 179 F CA -0.784 57.365 58.000 0.248 0.000 0.971 179 F CB 2.269 41.460 39.000 0.319 0.000 1.279 179 F HN 0.570 nan 8.300 nan 0.000 0.441 180 R N 3.210 123.566 120.500 -0.241 0.000 2.441 180 R HA 0.238 4.578 4.340 -0.000 0.000 0.300 180 R C 0.362 176.785 176.300 0.205 0.000 1.284 180 R CA 0.057 56.163 56.100 0.009 0.000 1.069 180 R CB 0.271 30.565 30.300 -0.010 0.000 1.087 180 R HN 0.597 nan 8.270 nan 0.000 0.519 181 S N 0.688 116.662 115.700 0.457 0.000 2.548 181 S HA 0.101 4.571 4.470 -0.000 0.000 0.215 181 S C 0.791 175.669 174.600 0.463 0.000 0.976 181 S CA 0.019 58.549 58.200 0.551 0.000 0.908 181 S CB 1.040 64.464 63.200 0.374 0.000 0.781 181 S HN 0.697 nan 8.310 nan 0.000 0.519 182 G N 0.530 109.647 108.800 0.529 0.000 2.744 182 G HA2 0.526 4.486 3.960 -0.000 0.000 0.286 182 G HA3 0.526 4.486 3.960 -0.000 0.000 0.286 182 G C -1.069 174.060 174.900 0.381 0.000 1.497 182 G CA -0.322 45.096 45.100 0.531 0.000 1.070 182 G HN 0.261 nan 8.290 nan 0.000 0.539 183 C N 1.709 121.162 119.300 0.255 0.000 2.609 183 C HA 0.855 5.315 4.460 -0.000 0.000 0.313 183 C C 0.403 175.407 174.990 0.024 0.000 1.175 183 C CA -0.758 58.305 59.018 0.075 0.000 1.434 183 C CB 1.297 29.105 27.740 0.113 0.000 2.005 183 C HN 0.990 nan 8.230 nan 0.000 0.471 184 T N -0.104 114.321 114.554 -0.215 0.000 2.925 184 T HA 0.888 5.238 4.350 -0.000 0.000 0.285 184 T C -0.897 173.573 174.700 -0.383 0.000 1.021 184 T CA -0.336 61.725 62.100 -0.066 0.000 1.042 184 T CB 1.035 69.866 68.868 -0.061 0.000 1.037 184 T HN 0.459 nan 8.240 nan 0.000 0.481 185 F N -0.687 119.494 119.950 0.385 0.000 2.626 185 F HA 0.622 5.149 4.527 0.000 0.000 0.311 185 F C 0.092 176.058 175.800 0.277 0.000 1.088 185 F CA -1.023 57.141 58.000 0.273 0.000 0.949 185 F CB 2.568 41.691 39.000 0.206 0.000 1.322 185 F HN 0.570 nan 8.300 nan 0.000 0.461 186 T N 2.345 117.119 114.554 0.366 0.000 2.824 186 T HA 0.586 4.936 4.350 -0.000 0.000 0.282 186 T C -0.866 173.934 174.700 0.166 0.000 0.993 186 T CA -0.928 61.313 62.100 0.235 0.000 0.967 186 T CB 1.341 70.310 68.868 0.168 0.000 0.960 186 T HN 0.316 nan 8.240 nan 0.000 0.441 187 R N 2.129 122.695 120.500 0.110 0.000 2.500 187 R HA 0.621 4.961 4.340 -0.000 0.000 0.299 187 R C 0.764 177.073 176.300 0.016 0.000 1.038 187 R CA -0.192 55.937 56.100 0.048 0.000 0.903 187 R CB 1.197 31.503 30.300 0.010 0.000 1.177 187 R HN 1.030 nan 8.270 nan 0.000 0.455 188 G N 3.266 112.082 108.800 0.026 0.000 2.556 188 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.283 188 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.283 188 G C 0.554 175.476 174.900 0.036 0.000 1.177 188 G CA 0.396 45.519 45.100 0.037 0.000 0.978 188 G HN 0.558 nan 8.290 nan 0.000 0.554 189 K N 1.360 121.773 120.400 0.021 0.000 2.400 189 K HA 0.267 4.587 4.320 -0.000 0.000 0.194 189 K C 1.503 178.097 176.600 -0.010 0.000 1.033 189 K CA 0.481 56.770 56.287 0.004 0.000 1.021 189 K CB 0.195 32.693 32.500 -0.003 0.000 0.808 189 K HN 0.672 nan 8.250 nan 0.000 0.505 190 G N 1.529 110.329 108.800 0.000 0.000 2.444 190 G HA2 0.166 4.126 3.960 -0.000 0.000 0.268 190 G HA3 0.166 4.126 3.960 -0.000 0.000 0.268 190 G C -0.827 174.091 174.900 0.030 0.000 1.203 190 G CA -0.405 44.698 45.100 0.005 0.000 0.835 190 G HN 0.033 nan 8.290 nan 0.000 0.543 191 K N 0.986 121.382 120.400 -0.007 0.000 2.206 191 K HA 0.510 4.830 4.320 -0.000 0.000 0.264 191 K C -0.646 176.109 176.600 0.259 0.000 0.967 191 K CA -0.348 55.943 56.287 0.007 0.000 0.844 191 K CB 2.064 34.268 32.500 -0.493 0.000 1.099 191 K HN 0.341 nan 8.250 nan 0.000 0.441 192 I N 2.686 123.571 120.570 0.526 0.000 2.509 192 I HA 0.379 4.549 4.170 -0.000 0.000 0.293 192 I C -1.128 175.496 176.117 0.845 0.000 1.020 192 I CA -0.978 60.694 61.300 0.619 0.000 1.088 192 I CB 1.383 39.732 38.000 0.582 0.000 1.267 192 I HN 0.456 nan 8.210 nan 0.000 0.430 193 F N 6.998 127.276 119.950 0.547 0.000 2.499 193 F HA 0.421 4.948 4.527 0.000 0.000 0.333 193 F C -1.249 174.779 175.800 0.379 0.000 1.138 193 F CA -1.050 57.177 58.000 0.378 0.000 0.945 193 F CB 1.045 40.167 39.000 0.203 0.000 1.181 193 F HN 0.326 nan 8.300 nan 0.000 0.435 194 Y N 7.535 127.798 120.300 -0.062 0.000 2.327 194 Y HA 0.527 5.077 4.550 -0.000 0.000 0.336 194 Y C -1.843 173.737 175.900 -0.534 0.000 1.035 194 Y CA -0.891 57.110 58.100 -0.164 0.000 1.165 194 Y CB 0.703 39.252 38.460 0.148 0.000 1.181 194 Y HN 0.500 nan 8.280 nan 0.000 0.494 195 F N 7.582 126.665 119.950 -1.445 0.000 2.539 195 F HA 0.446 4.973 4.527 -0.000 0.000 0.328 195 F C 0.557 175.897 175.800 -0.765 0.000 1.148 195 F CA -1.323 56.090 58.000 -0.979 0.000 0.940 195 F CB 1.216 39.851 39.000 -0.610 0.000 1.194 195 F HN 0.679 nan 8.300 nan 0.000 0.438 196 R N 4.017 124.102 120.500 -0.691 0.000 2.073 196 R HA 0.121 4.461 4.340 -0.000 0.000 0.229 196 R C -1.644 174.410 176.300 -0.410 0.000 1.120 196 R CA 0.459 56.329 56.100 -0.383 0.000 0.967 196 R CB -0.829 29.431 30.300 -0.066 0.000 0.862 196 R HN 0.365 nan 8.270 nan 0.000 0.436 197 P HA 0.116 nan 4.420 nan 0.000 0.272 197 P C -0.459 176.550 177.300 -0.486 0.000 1.223 197 P CA 0.735 63.477 63.100 -0.598 0.000 0.784 197 P CB 0.865 32.121 31.700 -0.741 0.000 0.923 198 G N -0.022 108.358 108.800 -0.701 0.000 2.507 198 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.225 198 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.225 198 G C -0.432 174.102 174.900 -0.609 0.000 1.078 198 G CA -0.594 44.040 45.100 -0.777 0.000 0.939 198 G HN 0.634 nan 8.290 nan 0.000 0.538 199 H N 1.711 120.219 119.070 -0.936 0.000 2.897 199 H HA 0.257 4.813 4.556 -0.000 0.000 0.347 199 H C 2.045 177.298 175.328 -0.125 0.000 1.068 199 H CA 0.987 56.799 56.048 -0.394 0.000 1.426 199 H CB 1.124 30.827 29.762 -0.098 0.000 1.410 199 H HN 0.371 nan 8.280 nan 0.000 0.597 200 E N 1.997 121.884 120.200 -0.521 0.000 2.268 200 E HA -0.151 4.199 4.350 -0.000 0.000 0.195 200 E C 1.133 177.576 176.600 -0.263 0.000 0.995 200 E CA 1.412 57.590 56.400 -0.369 0.000 0.836 200 E CB -0.354 29.044 29.700 -0.503 0.000 0.763 200 E HN 0.700 nan 8.360 nan 0.000 0.491 201 T N -2.390 111.886 114.554 -0.464 0.000 3.107 201 T HA 0.127 4.477 4.350 -0.000 0.000 0.249 201 T C -0.031 174.341 174.700 -0.548 0.000 1.096 201 T CA -0.336 61.482 62.100 -0.471 0.000 1.012 201 T CB -0.411 68.138 68.868 -0.531 0.000 0.977 201 T HN 0.027 nan 8.240 nan 0.000 0.527 202 Y N 0.838 121.132 120.300 -0.010 0.000 2.536 202 Y HA 0.521 5.071 4.550 -0.000 0.000 0.347 202 Y C -2.510 173.350 175.900 -0.067 0.000 1.000 202 Y CA -3.267 54.808 58.100 -0.042 0.000 1.051 202 Y CB 1.601 40.035 38.460 -0.043 0.000 1.259 202 Y HN -0.185 nan 8.280 nan 0.000 0.468 203 P HA 0.085 nan 4.420 nan 0.000 0.226 203 P C 0.353 177.711 177.300 0.097 0.000 1.758 203 P CA 0.177 63.306 63.100 0.048 0.000 0.896 203 P CB -0.107 31.651 31.700 0.096 0.000 1.784 204 T N -0.624 113.929 114.554 -0.002 0.000 2.788 204 T HA -0.135 4.215 4.350 -0.000 0.000 0.268 204 T C 0.868 175.482 174.700 -0.143 0.000 1.044 204 T CA 1.568 63.567 62.100 -0.169 0.000 1.139 204 T CB -0.624 67.994 68.868 -0.416 0.000 0.867 204 T HN 0.199 nan 8.240 nan 0.000 0.454 205 Y N 0.778 121.104 120.300 0.043 0.000 2.553 205 Y HA 0.095 4.645 4.550 -0.000 0.000 0.303 205 Y C 1.951 177.770 175.900 -0.135 0.000 1.194 205 Y CA -0.332 57.725 58.100 -0.073 0.000 1.305 205 Y CB -0.578 37.766 38.460 -0.195 0.000 1.045 205 Y HN 0.422 nan 8.280 nan 0.000 0.514 206 H N -2.171 117.024 119.070 0.208 0.000 2.551 206 H HA 0.048 4.604 4.556 -0.000 0.000 0.271 206 H C 0.318 175.691 175.328 0.075 0.000 0.984 206 H CA 0.144 56.258 56.048 0.110 0.000 1.164 206 H CB 0.135 29.920 29.762 0.040 0.000 1.437 206 H HN 0.214 nan 8.280 nan 0.000 0.550 207 H N 2.973 122.097 119.070 0.091 0.000 2.819 207 H HA 0.056 4.612 4.556 -0.000 0.000 0.303 207 H C -1.763 173.567 175.328 0.003 0.000 1.058 207 H CA -2.132 53.937 56.048 0.034 0.000 1.471 207 H CB 1.619 31.379 29.762 -0.005 0.000 1.480 207 H HN 0.022 nan 8.280 nan 0.000 0.517 208 P HA -0.123 nan 4.420 nan 0.000 0.218 208 P C 0.870 178.262 177.300 0.154 0.000 1.148 208 P CA 1.031 64.182 63.100 0.084 0.000 0.822 208 P CB 0.551 32.285 31.700 0.056 0.000 0.784 209 D N -1.138 119.486 120.400 0.372 0.000 2.149 209 D HA -0.081 4.559 4.640 -0.000 0.000 0.201 209 D C 2.039 178.414 176.300 0.125 0.000 0.972 209 D CA 0.766 54.896 54.000 0.216 0.000 0.835 209 D CB -0.780 40.138 40.800 0.197 0.000 0.966 209 D HN -0.039 nan 8.370 nan 0.000 0.476 210 V N 1.040 121.024 119.914 0.117 0.000 2.255 210 V HA -0.227 3.893 4.120 -0.000 0.000 0.247 210 V C 2.626 178.801 176.094 0.135 0.000 1.051 210 V CA 1.267 63.672 62.300 0.174 0.000 1.018 210 V CB -0.512 31.378 31.823 0.111 0.000 0.641 210 V HN 0.193 nan 8.190 nan 0.000 0.445 211 L N -0.311 120.875 121.223 -0.061 0.000 2.046 211 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 211 L C 2.589 179.289 176.870 -0.283 0.000 1.077 211 L CA 1.918 56.516 54.840 -0.404 0.000 0.747 211 L CB -0.606 40.791 42.059 -1.103 0.000 0.896 211 L HN 0.313 nan 8.230 nan 0.000 0.432 212 K N 0.109 120.449 120.400 -0.100 0.000 2.063 212 K HA -0.169 4.151 4.320 -0.000 0.000 0.208 212 K C 1.997 178.651 176.600 0.090 0.000 1.048 212 K CA 1.397 57.765 56.287 0.135 0.000 0.928 212 K CB -0.012 32.585 32.500 0.162 0.000 0.713 212 K HN 0.061 nan 8.250 nan 0.000 0.442 213 V N 1.534 121.460 119.914 0.020 0.000 2.343 213 V HA -0.264 3.856 4.120 -0.000 0.000 0.247 213 V C 2.216 178.246 176.094 -0.106 0.000 1.051 213 V CA 1.782 64.021 62.300 -0.102 0.000 1.036 213 V CB -0.345 31.282 31.823 -0.326 0.000 0.654 213 V HN 0.336 nan 8.190 nan 0.000 0.451 214 I N 0.251 120.810 120.570 -0.020 0.000 2.226 214 I HA -0.221 3.949 4.170 -0.000 0.000 0.245 214 I C 2.643 178.777 176.117 0.027 0.000 1.100 214 I CA 1.412 62.738 61.300 0.043 0.000 1.374 214 I CB -0.572 37.471 38.000 0.070 0.000 1.057 214 I HN 0.290 nan 8.210 nan 0.000 0.413 215 A N 1.119 123.988 122.820 0.082 0.000 1.858 215 A HA -0.211 4.109 4.320 -0.000 0.000 0.216 215 A C 2.068 179.757 177.584 0.175 0.000 1.190 215 A CA 1.900 54.005 52.037 0.115 0.000 0.617 215 A CB -0.714 18.526 19.000 0.399 0.000 0.827 215 A HN 0.386 nan 8.150 nan 0.000 0.443 216 N N 0.621 119.413 118.700 0.153 0.000 2.094 216 N HA -0.158 4.582 4.740 -0.000 0.000 0.191 216 N C 1.819 177.394 175.510 0.109 0.000 1.023 216 N CA 1.719 54.843 53.050 0.124 0.000 0.857 216 N CB -0.610 37.901 38.487 0.040 0.000 1.013 216 N HN 0.498 nan 8.380 nan 0.000 0.426 217 A N 0.609 123.439 122.820 0.017 0.000 1.898 217 A HA -0.046 4.274 4.320 -0.000 0.000 0.216 217 A C 2.509 180.247 177.584 0.257 0.000 1.181 217 A CA 1.147 53.215 52.037 0.051 0.000 0.620 217 A CB -0.747 18.215 19.000 -0.064 0.000 0.819 217 A HN 0.097 nan 8.150 nan 0.000 0.442 218 V N 0.109 120.105 119.914 0.136 0.000 2.324 218 V HA -0.300 3.820 4.120 -0.000 0.000 0.250 218 V C 2.655 178.879 176.094 0.217 0.000 1.060 218 V CA 2.451 64.804 62.300 0.089 0.000 1.042 218 V CB -0.816 30.850 31.823 -0.261 0.000 0.650 218 V HN 0.657 nan 8.190 nan 0.000 0.450 219 R N -1.298 119.387 120.500 0.310 0.000 2.075 219 R HA -0.234 4.106 4.340 -0.000 0.000 0.232 219 R C 2.187 178.628 176.300 0.235 0.000 1.126 219 R CA 2.156 58.446 56.100 0.317 0.000 0.963 219 R CB -0.384 30.105 30.300 0.316 0.000 0.858 219 R HN 0.679 nan 8.270 nan 0.000 0.435 220 W N 0.541 121.883 121.300 0.070 0.000 2.388 220 W HA -0.048 4.612 4.660 -0.000 0.000 0.294 220 W C 1.572 178.131 176.519 0.067 0.000 1.212 220 W CA 1.478 58.849 57.345 0.043 0.000 1.271 220 W CB -0.131 29.342 29.460 0.023 0.000 1.126 220 W HN 0.130 nan 8.180 nan 0.000 0.535 221 A N 0.650 123.482 122.820 0.020 0.000 2.238 221 A HA 0.454 4.774 4.320 -0.000 0.000 0.208 221 A C 1.274 178.784 177.584 -0.124 0.000 1.177 221 A CA 0.488 52.406 52.037 -0.198 0.000 0.804 221 A CB -1.277 17.832 19.000 0.180 0.000 0.823 221 A HN 0.262 nan 8.150 nan 0.000 0.482 222 A N 1.092 123.881 122.820 -0.052 0.000 2.498 222 A HA 0.492 4.812 4.320 -0.000 0.000 0.239 222 A C -2.276 175.273 177.584 -0.059 0.000 1.068 222 A CA -0.947 51.088 52.037 -0.004 0.000 0.766 222 A CB -0.368 18.657 19.000 0.042 0.000 1.003 222 A HN 0.251 nan 8.150 nan 0.000 0.497 223 P HA 0.151 nan 4.420 nan 0.000 0.269 223 P C 0.908 178.183 177.300 -0.042 0.000 1.215 223 P CA 0.176 63.254 63.100 -0.037 0.000 0.780 223 P CB 0.680 32.376 31.700 -0.006 0.000 0.898 224 V N -0.286 119.598 119.914 -0.049 0.000 2.743 224 V HA 0.310 4.430 4.120 -0.000 0.000 0.237 224 V C 0.525 176.602 176.094 -0.027 0.000 1.113 224 V CA 0.955 63.231 62.300 -0.041 0.000 1.141 224 V CB -0.273 31.518 31.823 -0.052 0.000 0.873 224 V HN 0.275 nan 8.190 nan 0.000 0.486 225 N N 1.772 120.456 118.700 -0.027 0.000 2.598 225 N HA 0.294 5.034 4.740 -0.000 0.000 0.309 225 N C -0.044 175.455 175.510 -0.018 0.000 1.645 225 N CA -0.224 52.813 53.050 -0.023 0.000 0.936 225 N CB 0.465 38.936 38.487 -0.027 0.000 1.323 225 N HN 0.545 nan 8.380 nan 0.000 0.497 226 R N -0.004 120.489 120.500 -0.012 0.000 2.538 226 R HA 0.194 4.534 4.340 -0.000 0.000 0.282 226 R C 0.981 177.278 176.300 -0.004 0.000 1.009 226 R CA 1.679 57.775 56.100 -0.005 0.000 1.063 226 R CB 0.046 30.347 30.300 0.003 0.000 0.945 226 R HN 0.424 nan 8.270 nan 0.000 0.414 227 G N 3.796 112.595 108.800 -0.002 0.000 2.376 227 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.208 227 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.208 227 G C 0.314 175.209 174.900 -0.009 0.000 1.032 227 G CA 0.195 45.296 45.100 0.001 0.000 0.641 227 G HN 0.668 nan 8.290 nan 0.000 0.503 228 E N 1.046 121.229 120.200 -0.029 0.000 2.437 228 E HA 0.355 4.705 4.350 -0.000 0.000 0.189 228 E C 0.612 177.152 176.600 -0.101 0.000 1.054 228 E CA -0.211 56.159 56.400 -0.050 0.000 0.874 228 E CB 0.542 30.214 29.700 -0.046 0.000 1.011 228 E HN 0.460 nan 8.360 nan 0.000 0.474 229 I N 2.192 122.673 120.570 -0.148 0.000 2.416 229 I HA 0.071 4.240 4.170 -0.000 0.000 0.288 229 I C 0.185 176.011 176.117 -0.484 0.000 1.051 229 I CA -0.474 60.620 61.300 -0.344 0.000 1.375 229 I CB 0.865 38.582 38.000 -0.472 0.000 1.407 229 I HN -0.127 nan 8.210 nan 0.000 0.516 230 V N 7.942 127.588 119.914 -0.446 0.000 2.461 230 V HA 0.312 4.432 4.120 -0.000 0.000 0.275 230 V C 0.081 175.872 176.094 -0.506 0.000 1.047 230 V CA -0.164 61.935 62.300 -0.334 0.000 0.955 230 V CB 0.797 32.522 31.823 -0.163 0.000 0.988 230 V HN 0.396 nan 8.190 nan 0.000 0.471 231 F N 1.702 121.654 119.950 0.002 0.000 2.671 231 F HA 0.946 5.473 4.527 -0.000 0.000 0.373 231 F C 0.907 176.709 175.800 0.002 0.000 1.122 231 F CA 0.215 58.217 58.000 0.002 0.000 1.082 231 F CB 1.199 40.201 39.000 0.003 0.000 1.399 231 F HN 0.837 nan 8.300 nan 0.000 0.509 232 G N 0.609 109.549 108.800 0.234 0.000 2.582 232 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.222 232 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.222 232 G C -1.028 173.918 174.900 0.076 0.000 1.311 232 G CA -0.801 44.371 45.100 0.120 0.000 0.915 232 G HN 0.839 nan 8.290 nan 0.000 0.528 233 N N -0.032 118.698 118.700 0.051 0.000 2.475 233 N HA 0.395 5.135 4.740 -0.000 0.000 0.267 233 N C 0.202 175.729 175.510 0.029 0.000 1.169 233 N CA 0.669 53.740 53.050 0.035 0.000 0.947 233 N CB 0.974 39.477 38.487 0.026 0.000 1.061 233 N HN 1.501 nan 8.380 nan 0.000 0.466 234 V N 0.833 120.762 119.914 0.024 0.000 2.876 234 V HA 0.567 4.687 4.120 -0.000 0.000 0.312 234 V C -0.391 175.710 176.094 0.012 0.000 1.085 234 V CA -1.180 61.130 62.300 0.016 0.000 0.945 234 V CB 1.871 33.703 31.823 0.014 0.000 1.017 234 V HN 0.391 nan 8.190 nan 0.000 0.428 235 K N 2.700 123.104 120.400 0.008 0.000 2.126 235 K HA 0.561 4.881 4.320 -0.000 0.000 0.257 235 K C -2.407 174.196 176.600 0.005 0.000 1.007 235 K CA -1.626 54.665 56.287 0.006 0.000 0.928 235 K CB 0.485 32.988 32.500 0.004 0.000 1.013 235 K HN 0.721 nan 8.250 nan 0.000 0.473 236 P HA 0.183 nan 4.420 nan 0.000 0.272 236 P C 0.417 177.718 177.300 0.002 0.000 1.223 236 P CA -0.199 62.903 63.100 0.004 0.000 0.784 236 P CB 0.565 32.267 31.700 0.004 0.000 0.923 237 L N -0.410 120.814 121.223 0.001 0.000 2.477 237 L HA 0.150 4.490 4.340 -0.000 0.000 0.220 237 L C 0.903 177.773 176.870 0.000 0.000 1.106 237 L CA 0.621 55.461 54.840 -0.000 0.000 0.851 237 L CB -0.114 41.944 42.059 -0.001 0.000 0.994 237 L HN 0.351 nan 8.230 nan 0.000 0.462 238 E N -0.091 120.110 120.200 0.001 0.000 2.312 238 E HA 0.406 4.756 4.350 -0.000 0.000 0.267 238 E C -2.406 174.195 176.600 0.002 0.000 0.894 238 E CA -2.227 54.174 56.400 0.001 0.000 0.773 238 E CB 1.023 30.724 29.700 0.002 0.000 1.241 238 E HN -0.220 nan 8.360 nan 0.000 0.432 239 P HA 0.168 nan 4.420 nan 0.000 0.267 239 P C -0.359 176.942 177.300 0.002 0.000 1.209 239 P CA 0.256 63.357 63.100 0.002 0.000 0.763 239 P CB 0.206 31.907 31.700 0.001 0.000 0.816 240 I N 3.033 123.605 120.570 0.003 0.000 2.342 240 I HA 0.183 4.353 4.170 -0.000 0.000 0.291 240 I C 1.029 177.148 176.117 0.002 0.000 1.010 240 I CA -0.626 60.676 61.300 0.003 0.000 1.308 240 I CB 0.739 38.741 38.000 0.003 0.000 1.400 240 I HN 0.226 nan 8.210 nan 0.000 0.488 241 K N 5.991 126.392 120.400 0.002 0.000 2.276 241 K HA 0.518 4.837 4.320 -0.000 0.000 0.283 241 K C 0.122 176.723 176.600 0.002 0.000 1.044 241 K CA -0.414 55.875 56.287 0.002 0.000 0.944 241 K CB 0.974 33.476 32.500 0.002 0.000 1.012 241 K HN 0.740 nan 8.250 nan 0.000 0.472 242 A N 0.000 122.821 122.820 0.002 0.000 2.254 242 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 242 A CA 0.000 52.038 52.037 0.002 0.000 0.836 242 A CB 0.000 19.001 19.000 0.002 0.000 0.831 242 A HN 0.000 nan 8.150 nan 0.000 0.486