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 2clv_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPHSLRYFVT AVSRPGLGEP RFISVGYVDN TEFVRFDSDA ENPRYEPRAR DATA SEQUENCE WMEQEGPEYW ERETQKAKGN EQSFRVDLRT LLGYYNQSKG GSHTIQVISG DATA SEQUENCE cEVGSDGRLL RGYQQYAYDG CDYIALNEDL KTWTAADMAA LITKHKWEQA DATA SEQUENCE GEAERLRAYL EGTcVEWLRR YLKNGNATLL RTDSPKAHVT HHSRPEDKVT DATA SEQUENCE LRcWALGFYP ADITLTWQLN GEELIQDMEL VETRPAGDGT FQKWASVVVP DATA SEQUENCE LGKEQYYTcH VYHQGLPEPL TLRWEPPPS 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.711 174.900 -0.314 0.000 0.946 1 G CA 0.000 45.001 45.100 -0.165 0.000 0.502 2 P HA 0.471 nan 4.420 nan 0.000 0.276 2 P C -1.134 175.852 177.300 -0.523 0.000 1.244 2 P CA -0.028 62.902 63.100 -0.283 0.000 0.801 2 P CB 1.213 32.839 31.700 -0.123 0.000 1.006 3 H N -0.904 118.173 119.070 0.012 0.000 2.949 3 H HA 0.599 5.156 4.556 0.002 0.000 0.356 3 H C -0.275 175.079 175.328 0.043 0.000 1.212 3 H CA -0.503 55.556 56.048 0.018 0.000 1.136 3 H CB 2.189 31.949 29.762 -0.004 0.000 1.869 3 H HN 0.565 nan 8.280 nan 0.000 0.556 4 S N 0.860 116.680 115.700 0.200 0.000 2.550 4 S HA 0.526 4.997 4.470 0.002 0.000 0.270 4 S C -1.749 172.949 174.600 0.163 0.000 1.145 4 S CA -0.880 57.420 58.200 0.167 0.000 0.852 4 S CB 2.255 65.570 63.200 0.192 0.000 1.119 4 S HN 0.390 nan 8.310 nan 0.000 0.465 5 L N 1.544 122.869 121.223 0.169 0.000 2.404 5 L HA 0.743 5.084 4.340 0.002 0.000 0.272 5 L C -0.877 176.158 176.870 0.275 0.000 0.980 5 L CA -0.210 54.757 54.840 0.210 0.000 0.836 5 L CB 1.519 43.727 42.059 0.247 0.000 1.238 5 L HN 0.924 nan 8.230 nan 0.000 0.408 6 R N 3.922 124.623 120.500 0.336 0.000 2.744 6 R HA 0.571 4.912 4.340 0.002 0.000 0.279 6 R C -1.774 174.804 176.300 0.464 0.000 0.977 6 R CA -0.761 55.624 56.100 0.475 0.000 0.906 6 R CB 2.292 32.951 30.300 0.598 0.000 1.197 6 R HN 0.489 nan 8.270 nan 0.000 0.463 7 Y N 1.337 121.973 120.300 0.561 0.000 2.364 7 Y HA 0.444 4.995 4.550 0.002 0.000 0.340 7 Y C -0.644 175.641 175.900 0.641 0.000 0.975 7 Y CA -0.631 57.786 58.100 0.528 0.000 1.089 7 Y CB 1.339 39.993 38.460 0.324 0.000 1.192 7 Y HN 0.366 nan 8.280 nan 0.000 0.454 8 F N 2.805 122.991 119.950 0.394 0.000 2.426 8 F HA 0.604 5.132 4.527 0.002 0.000 0.348 8 F C -0.440 175.450 175.800 0.151 0.000 1.124 8 F CA -1.431 56.732 58.000 0.272 0.000 1.008 8 F CB 1.263 40.450 39.000 0.313 0.000 1.139 8 F HN 0.056 nan 8.300 nan 0.000 0.452 9 V N 2.698 122.713 119.914 0.170 0.000 2.604 9 V HA 0.678 4.800 4.120 0.002 0.000 0.305 9 V C -0.363 175.696 176.094 -0.059 0.000 1.043 9 V CA -0.605 61.662 62.300 -0.055 0.000 0.888 9 V CB 2.261 34.014 31.823 -0.117 0.000 0.995 9 V HN 0.762 nan 8.190 nan 0.000 0.429 10 T N 3.269 117.706 114.554 -0.195 0.000 2.881 10 T HA 0.771 5.122 4.350 0.002 0.000 0.290 10 T C -0.508 174.142 174.700 -0.084 0.000 1.000 10 T CA -0.421 61.646 62.100 -0.054 0.000 0.978 10 T CB 1.764 70.627 68.868 -0.007 0.000 0.997 10 T HN 0.976 nan 8.240 nan 0.000 0.443 11 A N 2.554 125.470 122.820 0.159 0.000 2.343 11 A HA 0.796 5.117 4.320 0.002 0.000 0.308 11 A C -0.938 176.779 177.584 0.222 0.000 1.092 11 A CA -0.660 51.543 52.037 0.277 0.000 0.751 11 A CB 1.098 20.446 19.000 0.580 0.000 1.203 11 A HN 0.678 nan 8.150 nan 0.000 0.452 12 V N 2.760 122.775 119.914 0.169 0.000 2.483 12 V HA 0.477 4.598 4.120 0.002 0.000 0.297 12 V C 0.489 176.655 176.094 0.121 0.000 1.027 12 V CA -0.469 61.906 62.300 0.125 0.000 0.855 12 V CB 1.627 33.493 31.823 0.071 0.000 0.995 12 V HN 1.081 nan 8.190 nan 0.000 0.424 13 S N 4.822 120.600 115.700 0.130 0.000 2.580 13 S HA 0.623 5.094 4.470 0.002 0.000 0.274 13 S C 0.005 174.646 174.600 0.068 0.000 1.329 13 S CA -0.702 57.566 58.200 0.113 0.000 1.036 13 S CB 0.743 64.032 63.200 0.149 0.000 0.919 13 S HN 0.780 nan 8.310 nan 0.000 0.515 14 R N 0.592 121.126 120.500 0.056 0.000 2.655 14 R HA 0.334 4.675 4.340 0.002 0.000 0.261 14 R C -3.093 173.226 176.300 0.030 0.000 1.624 14 R CA -1.448 54.671 56.100 0.032 0.000 1.655 14 R CB 0.395 30.711 30.300 0.027 0.000 1.356 14 R HN 0.441 nan 8.270 nan 0.000 0.684 15 P HA -0.035 nan 4.420 nan 0.000 0.262 15 P C 0.924 178.235 177.300 0.020 0.000 1.182 15 P CA 1.297 64.416 63.100 0.032 0.000 0.761 15 P CB 0.813 32.536 31.700 0.038 0.000 0.795 16 G N 2.377 111.188 108.800 0.018 0.000 2.184 16 G HA2 -0.265 3.696 3.960 0.002 0.000 0.264 16 G HA3 -0.265 3.696 3.960 0.002 0.000 0.264 16 G C 0.267 175.172 174.900 0.009 0.000 0.975 16 G CA 0.072 45.179 45.100 0.012 0.000 0.642 16 G HN 0.482 nan 8.290 nan 0.000 0.536 17 L N 0.050 121.280 121.223 0.011 0.000 3.184 17 L HA 0.623 4.964 4.340 0.002 0.000 0.283 17 L C 1.399 178.276 176.870 0.011 0.000 1.218 17 L CA 1.157 56.002 54.840 0.008 0.000 1.028 17 L CB 0.610 42.673 42.059 0.006 0.000 1.400 17 L HN 1.439 nan 8.230 nan 0.000 0.591 18 G N -0.812 107.996 108.800 0.014 0.000 2.500 18 G HA2 -0.124 3.837 3.960 0.002 0.000 0.209 18 G HA3 -0.124 3.837 3.960 0.002 0.000 0.209 18 G C -0.706 174.210 174.900 0.026 0.000 1.283 18 G CA -0.919 44.191 45.100 0.016 0.000 0.960 18 G HN -0.054 nan 8.290 nan 0.000 0.528 19 E N 1.253 121.469 120.200 0.027 0.000 2.392 19 E HA 0.417 4.768 4.350 0.002 0.000 0.259 19 E C -1.963 174.670 176.600 0.056 0.000 1.108 19 E CA -1.191 55.233 56.400 0.039 0.000 0.916 19 E CB 0.179 29.900 29.700 0.035 0.000 0.989 19 E HN 0.273 nan 8.360 nan 0.000 0.432 20 P HA 0.047 nan 4.420 nan 0.000 0.267 20 P C -0.227 177.147 177.300 0.123 0.000 1.200 20 P CA 0.185 63.350 63.100 0.108 0.000 0.772 20 P CB 0.473 32.259 31.700 0.143 0.000 0.855 21 R N 2.609 123.180 120.500 0.119 0.000 2.308 21 R HA 0.452 4.793 4.340 0.002 0.000 0.305 21 R C -1.267 175.149 176.300 0.193 0.000 1.053 21 R CA -0.443 55.728 56.100 0.119 0.000 0.957 21 R CB 0.082 30.417 30.300 0.059 0.000 1.022 21 R HN 0.391 nan 8.270 nan 0.000 0.461 22 F N 6.340 126.318 119.950 0.047 0.000 2.477 22 F HA 0.513 5.041 4.527 0.002 0.000 0.335 22 F C -1.224 174.622 175.800 0.076 0.000 1.130 22 F CA -0.710 57.322 58.000 0.053 0.000 0.948 22 F CB 0.955 39.985 39.000 0.050 0.000 1.154 22 F HN 0.342 nan 8.300 nan 0.000 0.439 23 I N 4.785 125.085 120.570 -0.450 0.000 2.498 23 I HA 0.380 4.551 4.170 0.002 0.000 0.290 23 I C -0.774 175.075 176.117 -0.447 0.000 1.032 23 I CA -0.768 60.362 61.300 -0.282 0.000 1.073 23 I CB 2.150 40.071 38.000 -0.131 0.000 1.251 23 I HN 0.520 nan 8.210 nan 0.000 0.426 24 S N 5.457 121.036 115.700 -0.201 0.000 2.561 24 S HA 0.744 5.215 4.470 0.002 0.000 0.303 24 S C -1.091 173.597 174.600 0.145 0.000 1.110 24 S CA -0.447 57.725 58.200 -0.047 0.000 1.034 24 S CB 1.371 64.573 63.200 0.003 0.000 1.010 24 S HN 0.315 nan 8.310 nan 0.000 0.482 25 V N 3.994 124.013 119.914 0.176 0.000 2.531 25 V HA 0.740 4.861 4.120 0.002 0.000 0.301 25 V C 0.768 176.778 176.094 -0.139 0.000 1.034 25 V CA -0.610 61.676 62.300 -0.023 0.000 0.865 25 V CB 1.554 33.306 31.823 -0.119 0.000 0.995 25 V HN 0.959 nan 8.190 nan 0.000 0.424 26 G N 2.898 111.410 108.800 -0.479 0.000 2.389 26 G HA2 0.659 4.620 3.960 0.002 0.000 0.328 26 G HA3 0.659 4.620 3.960 0.002 0.000 0.328 26 G C -1.643 172.997 174.900 -0.433 0.000 1.133 26 G CA -0.323 44.296 45.100 -0.803 0.000 0.891 26 G HN 0.510 nan 8.290 nan 0.000 0.485 27 Y N 0.332 120.713 120.300 0.134 0.000 2.406 27 Y HA 0.465 5.016 4.550 0.002 0.000 0.340 27 Y C -0.118 175.860 175.900 0.129 0.000 0.975 27 Y CA -0.834 57.391 58.100 0.210 0.000 1.056 27 Y CB 2.732 41.206 38.460 0.024 0.000 1.210 27 Y HN 0.348 nan 8.280 nan 0.000 0.448 28 V N 3.317 123.340 119.914 0.180 0.000 2.398 28 V HA 0.213 4.334 4.120 0.002 0.000 0.286 28 V C -0.610 175.582 176.094 0.164 0.000 1.026 28 V CA -1.029 61.286 62.300 0.026 0.000 0.868 28 V CB 1.347 33.073 31.823 -0.161 0.000 0.982 28 V HN 0.889 nan 8.190 nan 0.000 0.443 29 D N 4.781 125.276 120.400 0.158 0.000 2.692 29 D HA -0.216 4.425 4.640 0.002 0.000 0.233 29 D C 0.822 177.214 176.300 0.153 0.000 1.172 29 D CA 1.218 55.315 54.000 0.162 0.000 0.636 29 D CB -0.991 39.917 40.800 0.181 0.000 1.028 29 D HN 0.837 nan 8.370 nan 0.000 0.419 30 N N -2.764 116.034 118.700 0.164 0.000 2.878 30 N HA -0.180 4.561 4.740 0.002 0.000 0.247 30 N C -0.477 175.189 175.510 0.260 0.000 1.021 30 N CA 1.518 54.635 53.050 0.111 0.000 0.873 30 N CB -1.364 37.133 38.487 0.015 0.000 1.128 30 N HN 0.355 nan 8.380 nan 0.000 0.571 31 T N 1.029 115.803 114.554 0.366 0.000 2.779 31 T HA 0.216 4.567 4.350 0.002 0.000 0.280 31 T C 0.237 175.167 174.700 0.385 0.000 0.987 31 T CA -0.523 61.816 62.100 0.399 0.000 0.966 31 T CB 2.365 71.458 68.868 0.375 0.000 0.933 31 T HN 0.096 nan 8.240 nan 0.000 0.442 32 E N 2.421 122.758 120.200 0.229 0.000 2.417 32 E HA 0.089 4.440 4.350 0.002 0.000 0.261 32 E C 0.015 176.615 176.600 -0.001 0.000 1.000 32 E CA 0.040 56.347 56.400 -0.156 0.000 0.919 32 E CB 0.251 29.818 29.700 -0.221 0.000 0.955 32 E HN 0.684 nan 8.360 nan 0.000 0.455 33 F N 3.953 123.731 119.950 -0.286 0.000 2.819 33 F HA 0.240 4.767 4.527 0.002 0.000 0.325 33 F C -0.572 175.074 175.800 -0.256 0.000 1.041 33 F CA -0.247 57.558 58.000 -0.324 0.000 1.184 33 F CB 0.276 39.068 39.000 -0.347 0.000 1.019 33 F HN 0.129 nan 8.300 nan 0.000 0.590 34 V N -0.239 119.128 119.914 -0.912 0.000 2.971 34 V HA 0.720 4.841 4.120 0.002 0.000 0.309 34 V C -1.019 174.964 176.094 -0.185 0.000 1.130 34 V CA -1.112 60.893 62.300 -0.491 0.000 0.964 34 V CB 1.909 33.368 31.823 -0.608 0.000 1.029 34 V HN 0.466 nan 8.190 nan 0.000 0.427 35 R N 2.579 123.127 120.500 0.080 0.000 2.584 35 R HA 0.671 5.012 4.340 0.002 0.000 0.276 35 R C -2.448 173.898 176.300 0.076 0.000 1.046 35 R CA -0.565 55.577 56.100 0.069 0.000 0.906 35 R CB 2.349 32.608 30.300 -0.068 0.000 1.215 35 R HN 0.909 nan 8.270 nan 0.000 0.449 36 F N 3.443 123.225 119.950 -0.280 0.000 2.520 36 F HA 0.472 4.999 4.527 0.001 0.000 0.322 36 F C -1.262 174.396 175.800 -0.237 0.000 1.103 36 F CA -0.489 57.251 58.000 -0.433 0.000 0.926 36 F CB 1.789 40.206 39.000 -0.970 0.000 1.154 36 F HN 0.469 nan 8.300 nan 0.000 0.453 37 D N 2.949 122.876 120.400 -0.787 0.000 2.736 37 D HA 0.143 4.784 4.640 0.002 0.000 0.243 37 D C 0.332 176.235 176.300 -0.662 0.000 1.304 37 D CA -0.145 53.561 54.000 -0.490 0.000 0.934 37 D CB 2.104 42.735 40.800 -0.281 0.000 1.382 37 D HN 0.564 nan 8.370 nan 0.000 0.571 38 S N 2.300 117.790 115.700 -0.349 0.000 2.507 38 S HA -0.124 4.348 4.470 0.002 0.000 0.235 38 S C 0.930 175.440 174.600 -0.150 0.000 0.988 38 S CA 0.654 58.738 58.200 -0.194 0.000 0.944 38 S CB 0.137 63.420 63.200 0.137 0.000 0.762 38 S HN 0.346 nan 8.310 nan 0.000 0.526 39 D N 1.901 122.212 120.400 -0.148 0.000 2.349 39 D HA 0.417 5.058 4.640 0.002 0.000 0.215 39 D C 0.829 177.057 176.300 -0.120 0.000 1.016 39 D CA 0.382 54.322 54.000 -0.101 0.000 0.870 39 D CB 0.091 40.849 40.800 -0.070 0.000 0.917 39 D HN 0.599 nan 8.370 nan 0.000 0.524 40 A N 0.532 123.245 122.820 -0.179 0.000 2.425 40 A HA 0.041 4.362 4.320 0.002 0.000 0.242 40 A C 1.393 178.902 177.584 -0.124 0.000 1.077 40 A CA -0.120 51.820 52.037 -0.161 0.000 0.781 40 A CB 0.420 19.291 19.000 -0.215 0.000 1.020 40 A HN 0.070 nan 8.150 nan 0.000 0.494 41 E N 0.754 120.897 120.200 -0.094 0.000 2.058 41 E HA -0.159 4.192 4.350 0.002 0.000 0.194 41 E C -0.167 176.393 176.600 -0.068 0.000 0.997 41 E CA 1.184 57.542 56.400 -0.069 0.000 0.801 41 E CB -0.040 29.627 29.700 -0.056 0.000 0.746 41 E HN 0.637 nan 8.360 nan 0.000 0.450 42 N N 1.618 120.271 118.700 -0.079 0.000 2.706 42 N HA 0.221 4.962 4.740 0.002 0.000 0.240 42 N C -2.657 172.788 175.510 -0.107 0.000 1.039 42 N CA -1.136 51.873 53.050 -0.068 0.000 0.888 42 N CB 1.438 39.898 38.487 -0.045 0.000 1.128 42 N HN -0.047 nan 8.380 nan 0.000 0.512 43 P HA 0.150 nan 4.420 nan 0.000 0.267 43 P C -0.197 177.044 177.300 -0.098 0.000 1.209 43 P CA 0.266 63.173 63.100 -0.322 0.000 0.763 43 P CB 0.774 32.258 31.700 -0.361 0.000 0.816 44 R N 2.464 122.876 120.500 -0.148 0.000 2.634 44 R HA 0.300 4.641 4.340 0.002 0.000 0.263 44 R C -1.103 175.323 176.300 0.210 0.000 1.060 44 R CA -0.773 55.429 56.100 0.171 0.000 0.898 44 R CB 0.921 31.267 30.300 0.077 0.000 1.253 44 R HN 0.279 nan 8.270 nan 0.000 0.461 45 Y N 1.928 122.465 120.300 0.396 0.000 2.610 45 Y HA 0.041 4.592 4.550 0.002 0.000 0.332 45 Y C 0.478 176.443 175.900 0.108 0.000 1.201 45 Y CA 0.861 59.154 58.100 0.321 0.000 1.465 45 Y CB 0.741 39.436 38.460 0.392 0.000 1.283 45 Y HN 0.280 nan 8.280 nan 0.000 0.563 46 E N 5.507 125.796 120.200 0.148 0.000 2.288 46 E HA 0.304 4.655 4.350 0.002 0.000 0.268 46 E C -2.677 173.813 176.600 -0.183 0.000 0.885 46 E CA -2.254 54.015 56.400 -0.218 0.000 0.767 46 E CB 1.811 31.398 29.700 -0.188 0.000 1.220 46 E HN 0.288 nan 8.360 nan 0.000 0.427 47 P HA 0.155 nan 4.420 nan 0.000 0.271 47 P C 0.142 177.341 177.300 -0.169 0.000 1.216 47 P CA -0.144 62.876 63.100 -0.133 0.000 0.776 47 P CB 0.974 32.585 31.700 -0.147 0.000 0.881 48 R N 0.851 121.240 120.500 -0.186 0.000 2.509 48 R HA 0.438 4.779 4.340 0.002 0.000 0.297 48 R C 0.327 176.511 176.300 -0.194 0.000 0.951 48 R CA -0.172 55.823 56.100 -0.175 0.000 1.103 48 R CB 0.708 30.906 30.300 -0.170 0.000 1.283 48 R HN 0.515 nan 8.270 nan 0.000 0.534 49 A N 0.771 123.397 122.820 -0.324 0.000 2.386 49 A HA 0.512 4.833 4.320 0.002 0.000 0.311 49 A C 0.764 178.076 177.584 -0.453 0.000 1.068 49 A CA -0.659 51.110 52.037 -0.447 0.000 0.743 49 A CB 1.739 20.227 19.000 -0.852 0.000 1.258 49 A HN -0.106 nan 8.150 nan 0.000 0.429 50 R N 1.532 121.892 120.500 -0.233 0.000 2.105 50 R HA -0.150 4.191 4.340 0.002 0.000 0.239 50 R C 1.794 178.090 176.300 -0.006 0.000 1.135 50 R CA 2.107 58.162 56.100 -0.075 0.000 0.967 50 R CB -0.273 30.044 30.300 0.030 0.000 0.861 50 R HN 0.991 nan 8.270 nan 0.000 0.442 51 W N -0.593 120.760 121.300 0.087 0.000 2.611 51 W HA -0.033 4.628 4.660 0.001 0.000 0.251 51 W C 0.963 177.561 176.519 0.133 0.000 1.265 51 W CA 0.107 57.507 57.345 0.093 0.000 1.295 51 W CB -0.570 28.935 29.460 0.074 0.000 1.129 51 W HN -0.076 nan 8.180 nan 0.000 0.630 52 M N 1.408 120.931 119.600 -0.128 0.000 2.492 52 M HA -0.033 4.448 4.480 0.002 0.000 0.262 52 M C 1.637 178.104 176.300 0.278 0.000 1.090 52 M CA 0.935 56.274 55.300 0.064 0.000 1.110 52 M CB -0.941 31.626 32.600 -0.056 0.000 1.407 52 M HN 0.122 nan 8.290 nan 0.000 0.470 53 E N 0.216 120.516 120.200 0.167 0.000 2.267 53 E HA -0.234 4.117 4.350 0.002 0.000 0.197 53 E C 1.860 178.599 176.600 0.232 0.000 0.998 53 E CA 0.981 57.484 56.400 0.172 0.000 0.830 53 E CB -0.090 29.653 29.700 0.073 0.000 0.751 53 E HN 0.604 nan 8.360 nan 0.000 0.491 54 Q N 0.583 120.517 119.800 0.223 0.000 2.170 54 Q HA -0.099 4.242 4.340 0.002 0.000 0.203 54 Q C 0.253 176.373 176.000 0.199 0.000 0.976 54 Q CA 0.614 56.532 55.803 0.192 0.000 0.858 54 Q CB 0.098 28.942 28.738 0.176 0.000 0.907 54 Q HN 0.197 nan 8.270 nan 0.000 0.433 55 E N 1.033 121.367 120.200 0.223 0.000 2.376 55 E HA 0.091 4.442 4.350 0.002 0.000 0.266 55 E C 0.174 176.963 176.600 0.315 0.000 1.009 55 E CA 0.187 56.642 56.400 0.092 0.000 0.902 55 E CB 0.665 30.106 29.700 -0.431 0.000 0.972 55 E HN 0.223 nan 8.360 nan 0.000 0.439 56 G N 3.498 112.431 108.800 0.223 0.000 2.653 56 G HA2 0.125 4.086 3.960 0.002 0.000 0.265 56 G HA3 0.125 4.086 3.960 0.002 0.000 0.265 56 G C -1.328 173.804 174.900 0.387 0.000 1.237 56 G CA -0.841 44.426 45.100 0.278 0.000 0.946 56 G HN 0.319 nan 8.290 nan 0.000 0.522 57 P HA -0.071 nan 4.420 nan 0.000 0.218 57 P C 1.142 178.607 177.300 0.275 0.000 1.149 57 P CA 1.159 64.469 63.100 0.350 0.000 0.817 57 P CB 0.314 32.143 31.700 0.215 0.000 0.785 58 E N -1.193 119.128 120.200 0.201 0.000 2.110 58 E HA -0.211 4.141 4.350 0.002 0.000 0.193 58 E C 2.100 178.774 176.600 0.124 0.000 0.988 58 E CA 0.869 57.356 56.400 0.147 0.000 0.804 58 E CB -0.629 29.147 29.700 0.127 0.000 0.745 58 E HN 0.284 nan 8.360 nan 0.000 0.458 59 Y N -0.265 120.028 120.300 -0.012 0.000 2.114 59 Y HA -0.255 4.297 4.550 0.003 0.000 0.284 59 Y C 1.614 177.376 175.900 -0.229 0.000 1.143 59 Y CA 1.750 59.737 58.100 -0.188 0.000 1.135 59 Y CB -0.473 37.776 38.460 -0.351 0.000 0.980 59 Y HN 0.063 nan 8.280 nan 0.000 0.499 60 W N 0.591 121.961 121.300 0.117 0.000 2.374 60 W HA -0.132 4.529 4.660 0.001 0.000 0.288 60 W C 2.447 178.956 176.519 -0.017 0.000 1.218 60 W CA 1.258 58.621 57.345 0.030 0.000 1.245 60 W CB -0.398 29.152 29.460 0.150 0.000 1.126 60 W HN 0.169 nan 8.180 nan 0.000 0.545 61 E N 1.076 121.390 120.200 0.191 0.000 2.028 61 E HA -0.209 4.142 4.350 0.002 0.000 0.191 61 E C 2.150 178.758 176.600 0.012 0.000 0.988 61 E CA 1.578 58.043 56.400 0.108 0.000 0.799 61 E CB -0.343 29.416 29.700 0.098 0.000 0.755 61 E HN 0.131 nan 8.360 nan 0.000 0.447 62 R N 0.037 120.498 120.500 -0.066 0.000 2.083 62 R HA -0.158 4.183 4.340 0.002 0.000 0.237 62 R C 2.065 178.245 176.300 -0.199 0.000 1.137 62 R CA 1.720 57.742 56.100 -0.130 0.000 0.951 62 R CB -0.113 30.094 30.300 -0.154 0.000 0.851 62 R HN 0.148 nan 8.270 nan 0.000 0.434 63 E N -0.233 119.766 120.200 -0.335 0.000 2.051 63 E HA -0.138 4.213 4.350 0.002 0.000 0.192 63 E C 2.023 178.678 176.600 0.091 0.000 0.991 63 E CA 1.827 58.034 56.400 -0.320 0.000 0.799 63 E CB -0.522 28.735 29.700 -0.737 0.000 0.748 63 E HN 0.367 nan 8.360 nan 0.000 0.449 64 T N 2.089 116.750 114.554 0.178 0.000 2.788 64 T HA -0.140 4.211 4.350 0.002 0.000 0.268 64 T C 1.762 176.435 174.700 -0.046 0.000 1.044 64 T CA 1.082 63.268 62.100 0.144 0.000 1.139 64 T CB -0.048 68.952 68.868 0.220 0.000 0.867 64 T HN 0.056 nan 8.240 nan 0.000 0.454 65 Q N 1.130 120.906 119.800 -0.041 0.000 2.124 65 Q HA 0.014 4.355 4.340 0.002 0.000 0.202 65 Q C 2.285 178.202 176.000 -0.139 0.000 0.977 65 Q CA 1.268 57.024 55.803 -0.078 0.000 0.850 65 Q CB -0.266 28.441 28.738 -0.052 0.000 0.901 65 Q HN 0.520 nan 8.270 nan 0.000 0.429 66 K N 0.295 120.608 120.400 -0.145 0.000 2.057 66 K HA -0.061 4.260 4.320 0.002 0.000 0.207 66 K C 2.091 178.530 176.600 -0.268 0.000 1.049 66 K CA 1.138 57.320 56.287 -0.175 0.000 0.931 66 K CB -0.143 32.257 32.500 -0.167 0.000 0.714 66 K HN 0.143 nan 8.250 nan 0.000 0.440 67 A N 1.960 124.561 122.820 -0.364 0.000 1.858 67 A HA -0.212 4.109 4.320 0.002 0.000 0.216 67 A C 1.924 178.967 177.584 -0.903 0.000 1.190 67 A CA 1.651 53.224 52.037 -0.772 0.000 0.617 67 A CB -0.347 17.682 19.000 -1.618 0.000 0.827 67 A HN 0.190 nan 8.150 nan 0.000 0.443 68 K N -0.737 119.284 120.400 -0.632 0.000 2.097 68 K HA -0.092 4.229 4.320 0.002 0.000 0.206 68 K C 2.116 178.527 176.600 -0.315 0.000 1.049 68 K CA 1.074 57.161 56.287 -0.334 0.000 0.933 68 K CB -0.452 31.980 32.500 -0.112 0.000 0.717 68 K HN 0.478 nan 8.250 nan 0.000 0.442 69 G N 1.585 110.218 108.800 -0.277 0.000 2.421 69 G HA2 -0.258 3.703 3.960 0.002 0.000 0.216 69 G HA3 -0.258 3.703 3.960 0.002 0.000 0.216 69 G C 1.359 176.109 174.900 -0.249 0.000 1.171 69 G CA 0.748 45.725 45.100 -0.204 0.000 0.775 69 G HN 0.199 nan 8.290 nan 0.000 0.543 70 N N 0.416 118.893 118.700 -0.372 0.000 2.331 70 N HA -0.056 4.685 4.740 0.002 0.000 0.180 70 N C 2.027 177.032 175.510 -0.842 0.000 1.019 70 N CA 0.927 53.733 53.050 -0.407 0.000 0.881 70 N CB -0.187 38.099 38.487 -0.336 0.000 0.972 70 N HN 0.630 nan 8.380 nan 0.000 0.435 71 E N 0.807 120.217 120.200 -1.317 0.000 2.070 71 E HA -0.218 4.133 4.350 0.002 0.000 0.197 71 E C 1.315 177.701 176.600 -0.356 0.000 1.004 71 E CA 1.145 56.850 56.400 -1.159 0.000 0.805 71 E CB 0.220 29.533 29.700 -0.644 0.000 0.744 71 E HN 0.228 nan 8.360 nan 0.000 0.451 72 Q N 0.070 119.728 119.800 -0.238 0.000 2.123 72 Q HA -0.091 4.250 4.340 0.002 0.000 0.199 72 Q C 2.476 178.466 176.000 -0.016 0.000 0.966 72 Q CA 1.543 57.295 55.803 -0.086 0.000 0.845 72 Q CB -0.215 28.477 28.738 -0.076 0.000 0.907 72 Q HN 0.381 nan 8.270 nan 0.000 0.439 73 S N -0.284 115.418 115.700 0.003 0.000 2.383 73 S HA -0.062 4.409 4.470 0.002 0.000 0.227 73 S C 1.941 176.644 174.600 0.171 0.000 1.026 73 S CA 0.625 58.875 58.200 0.084 0.000 0.981 73 S CB -0.664 62.597 63.200 0.101 0.000 0.818 73 S HN 0.292 nan 8.310 nan 0.000 0.472 74 F N 2.012 121.943 119.950 -0.032 0.000 2.234 74 F HA 0.087 4.615 4.527 0.002 0.000 0.299 74 F C 3.033 178.864 175.800 0.052 0.000 1.087 74 F CA 0.712 58.754 58.000 0.069 0.000 1.340 74 F CB -0.148 38.982 39.000 0.217 0.000 1.031 74 F HN 0.158 nan 8.300 nan 0.000 0.500 75 R N 1.072 121.688 120.500 0.194 0.000 2.083 75 R HA -0.152 4.189 4.340 0.002 0.000 0.237 75 R C 2.045 178.372 176.300 0.046 0.000 1.137 75 R CA 1.733 57.899 56.100 0.109 0.000 0.951 75 R CB -0.911 29.429 30.300 0.067 0.000 0.851 75 R HN 0.196 nan 8.270 nan 0.000 0.434 76 V N 1.956 121.881 119.914 0.018 0.000 2.343 76 V HA -0.226 3.895 4.120 0.002 0.000 0.247 76 V C 2.018 178.059 176.094 -0.089 0.000 1.051 76 V CA 2.170 64.451 62.300 -0.032 0.000 1.036 76 V CB -0.579 31.225 31.823 -0.031 0.000 0.654 76 V HN 0.286 nan 8.190 nan 0.000 0.451 77 D N 0.181 120.519 120.400 -0.103 0.000 2.133 77 D HA -0.166 4.475 4.640 0.002 0.000 0.195 77 D C 2.126 178.290 176.300 -0.227 0.000 0.997 77 D CA 1.288 55.160 54.000 -0.213 0.000 0.840 77 D CB -0.287 40.340 40.800 -0.288 0.000 0.947 77 D HN 0.351 nan 8.370 nan 0.000 0.452 78 L N 0.445 121.610 121.223 -0.096 0.000 2.046 78 L HA -0.155 4.186 4.340 0.002 0.000 0.208 78 L C 2.647 179.459 176.870 -0.098 0.000 1.077 78 L CA 1.225 56.038 54.840 -0.046 0.000 0.747 78 L CB -0.219 41.890 42.059 0.084 0.000 0.896 78 L HN -0.039 nan 8.230 nan 0.000 0.432 79 R N -0.836 119.610 120.500 -0.089 0.000 2.081 79 R HA -0.118 4.223 4.340 0.002 0.000 0.235 79 R C 2.260 178.439 176.300 -0.202 0.000 1.131 79 R CA 1.814 57.851 56.100 -0.104 0.000 0.960 79 R CB -0.858 29.400 30.300 -0.071 0.000 0.856 79 R HN 0.339 nan 8.270 nan 0.000 0.436 80 T N 2.023 116.402 114.554 -0.293 0.000 2.720 80 T HA -0.113 4.238 4.350 0.002 0.000 0.268 80 T C 1.897 176.140 174.700 -0.763 0.000 1.037 80 T CA 1.135 62.927 62.100 -0.514 0.000 1.144 80 T CB -0.139 68.392 68.868 -0.562 0.000 0.864 80 T HN 0.151 nan 8.240 nan 0.000 0.444 81 L N 0.312 121.161 121.223 -0.624 0.000 2.156 81 L HA 0.025 4.367 4.340 0.002 0.000 0.208 81 L C 2.468 179.219 176.870 -0.198 0.000 1.095 81 L CA 0.843 55.369 54.840 -0.523 0.000 0.770 81 L CB -0.656 40.926 42.059 -0.795 0.000 0.914 81 L HN 0.285 nan 8.230 nan 0.000 0.439 82 L N -0.196 120.916 121.223 -0.184 0.000 2.081 82 L HA -0.185 4.156 4.340 0.002 0.000 0.212 82 L C 2.631 179.488 176.870 -0.022 0.000 1.080 82 L CA 1.536 56.329 54.840 -0.078 0.000 0.754 82 L CB -1.070 40.948 42.059 -0.069 0.000 0.893 82 L HN 0.326 nan 8.230 nan 0.000 0.433 83 G N -1.305 107.445 108.800 -0.084 0.000 2.394 83 G HA2 -0.254 3.707 3.960 0.002 0.000 0.214 83 G HA3 -0.254 3.707 3.960 0.002 0.000 0.214 83 G C 1.321 176.259 174.900 0.064 0.000 1.176 83 G CA 0.259 45.343 45.100 -0.028 0.000 0.786 83 G HN 0.176 nan 8.290 nan 0.000 0.533 84 Y N 0.041 120.262 120.300 -0.132 0.000 2.151 84 Y HA -0.084 4.467 4.550 0.002 0.000 0.284 84 Y C 2.233 177.948 175.900 -0.308 0.000 1.166 84 Y CA 0.317 58.261 58.100 -0.259 0.000 1.163 84 Y CB -0.871 37.356 38.460 -0.389 0.000 0.974 84 Y HN 0.326 nan 8.280 nan 0.000 0.511 85 Y N -0.509 119.853 120.300 0.103 0.000 2.457 85 Y HA 0.115 4.666 4.550 0.002 0.000 0.263 85 Y C 0.955 176.886 175.900 0.051 0.000 1.164 85 Y CA -0.053 58.095 58.100 0.079 0.000 1.274 85 Y CB -0.354 38.174 38.460 0.113 0.000 1.097 85 Y HN 0.111 nan 8.280 nan 0.000 0.523 86 N N 1.447 120.233 118.700 0.142 0.000 2.714 86 N HA -0.239 4.502 4.740 0.002 0.000 0.253 86 N C -0.892 174.678 175.510 0.099 0.000 1.024 86 N CA 0.517 53.623 53.050 0.092 0.000 0.726 86 N CB -0.872 37.656 38.487 0.069 0.000 0.908 86 N HN 0.490 nan 8.380 nan 0.000 0.542 87 Q N -0.287 119.571 119.800 0.095 0.000 2.215 87 Q HA 0.537 4.878 4.340 0.002 0.000 0.256 87 Q C 0.289 176.332 176.000 0.072 0.000 0.972 87 Q CA -0.512 55.343 55.803 0.086 0.000 0.889 87 Q CB 1.255 30.021 28.738 0.047 0.000 1.281 87 Q HN 0.513 nan 8.270 nan 0.000 0.456 88 S N 0.160 115.917 115.700 0.096 0.000 2.614 88 S HA 0.164 4.635 4.470 0.002 0.000 0.265 88 S C 0.399 175.057 174.600 0.097 0.000 1.303 88 S CA -0.534 57.716 58.200 0.083 0.000 1.000 88 S CB 0.836 64.082 63.200 0.076 0.000 0.935 88 S HN 0.577 nan 8.310 nan 0.000 0.551 89 K N 0.546 120.988 120.400 0.071 0.000 2.487 89 K HA 0.101 4.422 4.320 0.002 0.000 0.192 89 K C 1.735 178.383 176.600 0.079 0.000 1.027 89 K CA 0.566 56.896 56.287 0.071 0.000 1.054 89 K CB -0.297 32.230 32.500 0.044 0.000 0.824 89 K HN 0.809 nan 8.250 nan 0.000 0.510 90 G N 0.989 109.835 108.800 0.076 0.000 2.777 90 G HA2 0.017 3.978 3.960 0.002 0.000 0.211 90 G HA3 0.017 3.978 3.960 0.002 0.000 0.211 90 G C 0.558 175.485 174.900 0.044 0.000 1.149 90 G CA -0.048 45.083 45.100 0.053 0.000 0.785 90 G HN 0.269 nan 8.290 nan 0.000 0.536 91 G N -0.197 108.647 108.800 0.073 0.000 2.437 91 G HA2 0.417 4.378 3.960 0.002 0.000 0.319 91 G HA3 0.417 4.378 3.960 0.002 0.000 0.319 91 G C -0.360 174.480 174.900 -0.100 0.000 1.158 91 G CA -0.116 44.962 45.100 -0.037 0.000 0.899 91 G HN 0.165 nan 8.290 nan 0.000 0.502 92 S N 0.164 115.725 115.700 -0.232 0.000 2.513 92 S HA 0.463 4.934 4.470 0.002 0.000 0.276 92 S C -0.374 173.953 174.600 -0.456 0.000 1.254 92 S CA -0.663 57.419 58.200 -0.196 0.000 1.053 92 S CB 0.072 63.203 63.200 -0.114 0.000 0.958 92 S HN 0.567 nan 8.310 nan 0.000 0.491 93 H N 1.597 120.665 119.070 -0.003 0.000 2.865 93 H HA 0.504 5.061 4.556 0.002 0.000 0.372 93 H C -0.372 174.956 175.328 -0.000 0.000 1.173 93 H CA -0.634 55.380 56.048 -0.057 0.000 1.147 93 H CB 1.883 31.653 29.762 0.014 0.000 1.805 93 H HN 0.720 nan 8.280 nan 0.000 0.553 94 T N -0.291 114.295 114.554 0.054 0.000 2.861 94 T HA 0.654 5.006 4.350 0.002 0.000 0.287 94 T C -0.193 174.624 174.700 0.195 0.000 1.003 94 T CA -0.777 61.385 62.100 0.102 0.000 0.977 94 T CB 0.926 69.814 68.868 0.034 0.000 0.996 94 T HN 0.354 nan 8.240 nan 0.000 0.448 95 I N 2.222 122.944 120.570 0.254 0.000 2.404 95 I HA 0.429 4.600 4.170 0.002 0.000 0.293 95 I C -0.054 176.204 176.117 0.235 0.000 0.992 95 I CA -0.774 60.688 61.300 0.271 0.000 1.149 95 I CB 2.039 40.184 38.000 0.240 0.000 1.315 95 I HN 0.610 nan 8.210 nan 0.000 0.446 96 Q N 4.613 124.521 119.800 0.180 0.000 2.394 96 Q HA 0.782 5.123 4.340 0.002 0.000 0.273 96 Q C -1.512 174.501 176.000 0.023 0.000 1.089 96 Q CA -0.835 55.033 55.803 0.109 0.000 0.812 96 Q CB 3.531 32.313 28.738 0.073 0.000 1.353 96 Q HN 0.400 nan 8.270 nan 0.000 0.438 97 V N 2.173 122.055 119.914 -0.054 0.000 2.808 97 V HA 0.556 4.677 4.120 0.002 0.000 0.308 97 V C -0.906 175.092 176.094 -0.161 0.000 1.099 97 V CA -0.674 61.499 62.300 -0.212 0.000 0.920 97 V CB 2.028 33.654 31.823 -0.328 0.000 1.014 97 V HN 0.663 nan 8.190 nan 0.000 0.425 98 I N 2.718 123.189 120.570 -0.166 0.000 2.418 98 I HA 0.637 4.808 4.170 0.002 0.000 0.287 98 I C -0.256 175.942 176.117 0.136 0.000 1.008 98 I CA -0.019 61.166 61.300 -0.191 0.000 1.104 98 I CB 2.070 39.812 38.000 -0.431 0.000 1.264 98 I HN 0.636 nan 8.210 nan 0.000 0.438 99 S N 3.517 119.372 115.700 0.258 0.000 2.536 99 S HA 0.977 5.448 4.470 0.002 0.000 0.287 99 S C -0.073 174.691 174.600 0.274 0.000 1.101 99 S CA -0.718 57.651 58.200 0.282 0.000 0.950 99 S CB 2.353 65.709 63.200 0.260 0.000 1.056 99 S HN 1.052 nan 8.310 nan 0.000 0.481 100 G N 0.056 108.860 108.800 0.007 0.000 2.352 100 G HA2 0.378 4.339 3.960 0.002 0.000 0.283 100 G HA3 0.378 4.339 3.960 0.002 0.000 0.283 100 G C -1.325 173.300 174.900 -0.457 0.000 1.308 100 G CA -0.160 44.904 45.100 -0.060 0.000 0.892 100 G HN 1.501 nan 8.290 nan 0.000 0.504 101 c N -1.207 117.242 118.600 -0.251 0.000 2.482 101 c HA 0.884 5.455 4.570 0.002 0.000 0.317 101 c C -0.390 173.673 174.090 -0.045 0.000 1.197 101 c CA -0.943 55.279 56.329 -0.179 0.000 1.432 101 c CB 1.227 43.683 42.510 -0.090 0.000 2.062 101 c HN 0.971 nan 8.230 nan 0.000 0.471 102 E N 1.736 121.955 120.200 0.032 0.000 2.151 102 E HA 0.622 4.973 4.350 0.002 0.000 0.275 102 E C -0.602 176.039 176.600 0.069 0.000 0.936 102 E CA -0.465 56.001 56.400 0.110 0.000 0.777 102 E CB 1.819 31.631 29.700 0.188 0.000 1.108 102 E HN 0.894 nan 8.360 nan 0.000 0.401 103 V N 1.508 121.462 119.914 0.068 0.000 2.628 103 V HA 0.823 4.944 4.120 0.002 0.000 0.306 103 V C 0.391 176.509 176.094 0.040 0.000 1.045 103 V CA -0.464 61.865 62.300 0.050 0.000 0.905 103 V CB 1.386 33.240 31.823 0.050 0.000 0.997 103 V HN 0.672 nan 8.190 nan 0.000 0.436 104 G N 2.446 111.259 108.800 0.021 0.000 2.621 104 G HA2 0.375 4.336 3.960 0.002 0.000 0.271 104 G HA3 0.375 4.336 3.960 0.002 0.000 0.271 104 G C 1.048 175.954 174.900 0.010 0.000 1.236 104 G CA 0.069 45.170 45.100 0.001 0.000 0.958 104 G HN 1.600 nan 8.290 nan 0.000 0.512 105 S N -0.502 115.191 115.700 -0.011 0.000 2.419 105 S HA -0.190 4.281 4.470 0.002 0.000 0.235 105 S C 1.493 176.101 174.600 0.015 0.000 1.019 105 S CA 1.784 59.986 58.200 0.004 0.000 0.982 105 S CB -0.215 62.975 63.200 -0.016 0.000 0.789 105 S HN 0.699 nan 8.310 nan 0.000 0.490 106 D N 0.541 120.945 120.400 0.005 0.000 2.340 106 D HA 0.221 4.862 4.640 0.002 0.000 0.220 106 D C 1.398 177.698 176.300 0.001 0.000 1.039 106 D CA 0.568 54.568 54.000 0.001 0.000 0.866 106 D CB -0.785 40.012 40.800 -0.004 0.000 0.913 106 D HN 0.587 nan 8.370 nan 0.000 0.523 107 G N 0.391 109.197 108.800 0.010 0.000 2.162 107 G HA2 -0.337 3.624 3.960 0.002 0.000 0.260 107 G HA3 -0.337 3.624 3.960 0.002 0.000 0.260 107 G C 0.255 175.153 174.900 -0.003 0.000 0.976 107 G CA 0.035 45.137 45.100 0.004 0.000 0.655 107 G HN 0.467 nan 8.290 nan 0.000 0.533 108 R N -0.686 119.814 120.500 0.001 0.000 2.457 108 R HA 0.537 4.879 4.340 0.002 0.000 0.284 108 R C 0.286 176.589 176.300 0.005 0.000 1.024 108 R CA -0.994 55.106 56.100 -0.001 0.000 1.025 108 R CB 0.993 31.292 30.300 -0.002 0.000 1.063 108 R HN 0.164 nan 8.270 nan 0.000 0.493 109 L N 3.534 124.758 121.223 0.002 0.000 2.534 109 L HA -0.026 4.315 4.340 0.002 0.000 0.271 109 L C 0.607 177.489 176.870 0.020 0.000 1.178 109 L CA 0.837 55.682 54.840 0.009 0.000 0.907 109 L CB 0.348 42.407 42.059 -0.001 0.000 1.164 109 L HN 0.697 nan 8.230 nan 0.000 0.482 110 L N 4.148 125.392 121.223 0.035 0.000 2.168 110 L HA 0.236 4.577 4.340 0.002 0.000 0.203 110 L C 0.907 177.818 176.870 0.069 0.000 1.078 110 L CA 0.312 55.179 54.840 0.045 0.000 0.780 110 L CB -0.001 42.086 42.059 0.047 0.000 0.939 110 L HN 0.593 nan 8.230 nan 0.000 0.451 111 R N -0.826 119.733 120.500 0.099 0.000 2.536 111 R HA 0.452 4.793 4.340 0.002 0.000 0.269 111 R C -1.260 175.118 176.300 0.131 0.000 1.113 111 R CA -0.341 55.855 56.100 0.160 0.000 0.948 111 R CB 1.925 32.376 30.300 0.252 0.000 1.237 111 R HN 0.035 nan 8.270 nan 0.000 0.441 112 G N 3.053 111.915 108.800 0.102 0.000 2.530 112 G HA2 0.599 4.560 3.960 0.002 0.000 0.316 112 G HA3 0.599 4.560 3.960 0.002 0.000 0.316 112 G C -1.533 173.422 174.900 0.092 0.000 1.298 112 G CA -0.428 44.654 45.100 -0.030 0.000 0.948 112 G HN 0.480 nan 8.290 nan 0.000 0.486 113 Y N -0.479 119.900 120.300 0.132 0.000 2.576 113 Y HA 0.805 5.356 4.550 0.002 0.000 0.346 113 Y C -0.396 175.617 175.900 0.188 0.000 1.018 113 Y CA -1.704 56.480 58.100 0.140 0.000 1.050 113 Y CB 2.455 40.987 38.460 0.119 0.000 1.280 113 Y HN 0.507 nan 8.280 nan 0.000 0.474 114 Q N 1.631 121.661 119.800 0.383 0.000 2.759 114 Q HA 0.373 4.714 4.340 0.002 0.000 0.225 114 Q C -2.159 174.117 176.000 0.461 0.000 0.823 114 Q CA -0.322 55.714 55.803 0.388 0.000 0.828 114 Q CB 1.470 30.458 28.738 0.417 0.000 1.425 114 Q HN 0.810 nan 8.270 nan 0.000 0.449 115 Q N 2.496 122.508 119.800 0.353 0.000 2.330 115 Q HA 0.517 4.859 4.340 0.002 0.000 0.269 115 Q C -1.338 174.831 176.000 0.282 0.000 1.022 115 Q CA -0.695 55.308 55.803 0.332 0.000 0.796 115 Q CB 2.086 30.937 28.738 0.187 0.000 1.271 115 Q HN 0.515 nan 8.270 nan 0.000 0.450 116 Y N 0.467 120.930 120.300 0.272 0.000 2.446 116 Y HA 0.750 5.301 4.550 0.002 0.000 0.338 116 Y C -0.201 175.848 175.900 0.247 0.000 1.055 116 Y CA -0.772 57.483 58.100 0.258 0.000 1.101 116 Y CB 2.107 40.752 38.460 0.310 0.000 1.221 116 Y HN 0.681 nan 8.280 nan 0.000 0.460 117 A N 2.231 125.255 122.820 0.340 0.000 2.435 117 A HA 0.668 4.989 4.320 0.002 0.000 0.304 117 A C -2.392 175.370 177.584 0.296 0.000 1.064 117 A CA -0.661 51.553 52.037 0.294 0.000 0.727 117 A CB 1.072 20.176 19.000 0.174 0.000 1.284 117 A HN 0.620 nan 8.150 nan 0.000 0.415 118 Y N 1.322 121.699 120.300 0.128 0.000 2.350 118 Y HA 0.437 4.988 4.550 0.002 0.000 0.338 118 Y C -0.174 175.739 175.900 0.021 0.000 0.961 118 Y CA -0.944 57.172 58.100 0.026 0.000 1.100 118 Y CB 1.093 39.530 38.460 -0.038 0.000 1.179 118 Y HN 0.891 nan 8.280 nan 0.000 0.454 119 D N 4.419 124.583 120.400 -0.394 0.000 2.751 119 D HA -0.188 4.453 4.640 0.002 0.000 0.233 119 D C 1.138 177.359 176.300 -0.131 0.000 1.149 119 D CA 1.951 55.743 54.000 -0.345 0.000 0.682 119 D CB -1.195 39.282 40.800 -0.540 0.000 1.068 119 D HN 1.268 nan 8.370 nan 0.000 0.429 120 G N -1.959 106.819 108.800 -0.037 0.000 2.159 120 G HA2 -0.329 3.632 3.960 0.002 0.000 0.256 120 G HA3 -0.329 3.632 3.960 0.002 0.000 0.256 120 G C 0.413 175.335 174.900 0.036 0.000 0.977 120 G CA 0.349 45.453 45.100 0.008 0.000 0.652 120 G HN 0.615 nan 8.290 nan 0.000 0.531 121 C N 0.725 120.063 119.300 0.064 0.000 2.507 121 C HA 0.602 5.063 4.460 0.002 0.000 0.319 121 C C 0.147 175.240 174.990 0.171 0.000 1.208 121 C CA -1.267 57.809 59.018 0.097 0.000 1.619 121 C CB 1.509 29.300 27.740 0.084 0.000 2.230 121 C HN 0.457 nan 8.230 nan 0.000 0.492 122 D N 0.705 121.200 120.400 0.158 0.000 2.583 122 D HA 0.002 4.644 4.640 0.002 0.000 0.232 122 D C -0.031 176.433 176.300 0.272 0.000 1.128 122 D CA 0.714 54.833 54.000 0.198 0.000 0.859 122 D CB 0.453 41.337 40.800 0.140 0.000 1.169 122 D HN 0.709 nan 8.370 nan 0.000 0.481 123 Y N 2.658 123.068 120.300 0.185 0.000 2.624 123 Y HA 0.396 4.947 4.550 0.002 0.000 0.260 123 Y C 0.240 176.201 175.900 0.102 0.000 1.090 123 Y CA 0.058 58.258 58.100 0.166 0.000 1.347 123 Y CB 0.621 39.202 38.460 0.202 0.000 1.349 123 Y HN 0.424 nan 8.280 nan 0.000 0.502 124 I N 0.545 121.271 120.570 0.260 0.000 2.913 124 I HA 0.668 4.839 4.170 0.002 0.000 0.302 124 I C -1.811 174.545 176.117 0.398 0.000 1.246 124 I CA -1.057 60.335 61.300 0.153 0.000 1.010 124 I CB 2.164 40.108 38.000 -0.093 0.000 1.259 124 I HN 0.200 nan 8.210 nan 0.000 0.434 125 A N 5.559 128.640 122.820 0.435 0.000 2.549 125 A HA 0.638 4.959 4.320 0.002 0.000 0.297 125 A C -1.838 176.069 177.584 0.538 0.000 1.061 125 A CA -0.522 51.807 52.037 0.487 0.000 0.690 125 A CB 1.666 20.851 19.000 0.309 0.000 1.287 125 A HN 0.636 nan 8.150 nan 0.000 0.402 126 L N 1.930 123.416 121.223 0.439 0.000 2.367 126 L HA 0.307 4.648 4.340 0.002 0.000 0.275 126 L C 0.090 176.977 176.870 0.029 0.000 1.129 126 L CA -0.067 54.789 54.840 0.027 0.000 0.839 126 L CB 0.167 42.161 42.059 -0.109 0.000 1.133 126 L HN 0.709 nan 8.230 nan 0.000 0.453 127 N N 2.908 121.569 118.700 -0.066 0.000 2.399 127 N HA -0.029 4.712 4.740 0.002 0.000 0.250 127 N C 0.739 176.239 175.510 -0.016 0.000 1.272 127 N CA -0.163 52.877 53.050 -0.015 0.000 0.928 127 N CB 0.634 39.103 38.487 -0.030 0.000 1.158 127 N HN 0.627 nan 8.380 nan 0.000 0.463 128 E N 0.328 120.536 120.200 0.015 0.000 2.219 128 E HA -0.202 4.149 4.350 0.002 0.000 0.198 128 E C 0.640 177.240 176.600 -0.001 0.000 0.998 128 E CA 1.268 57.683 56.400 0.024 0.000 0.818 128 E CB -0.043 29.674 29.700 0.028 0.000 0.741 128 E HN 0.591 nan 8.360 nan 0.000 0.477 129 D N -0.126 120.259 120.400 -0.024 0.000 2.350 129 D HA -0.178 4.463 4.640 0.002 0.000 0.216 129 D C 0.845 177.109 176.300 -0.060 0.000 0.968 129 D CA 0.387 54.365 54.000 -0.037 0.000 0.894 129 D CB -0.298 40.477 40.800 -0.042 0.000 0.909 129 D HN 0.329 nan 8.370 nan 0.000 0.520 130 L N -1.726 119.446 121.223 -0.085 0.000 4.179 130 L HA -0.312 4.029 4.340 0.002 0.000 0.418 130 L C 1.034 177.796 176.870 -0.179 0.000 1.168 130 L CA 0.992 55.760 54.840 -0.121 0.000 0.972 130 L CB -1.706 40.317 42.059 -0.060 0.000 2.005 130 L HN 0.193 nan 8.230 nan 0.000 0.935 131 K N -1.154 119.120 120.400 -0.210 0.000 2.504 131 K HA 0.167 4.488 4.320 0.002 0.000 0.203 131 K C 0.891 177.315 176.600 -0.294 0.000 1.350 131 K CA 0.945 57.113 56.287 -0.198 0.000 0.953 131 K CB 0.968 33.409 32.500 -0.099 0.000 1.243 131 K HN 0.468 nan 8.250 nan 0.000 0.534 132 T N -1.815 112.547 114.554 -0.320 0.000 2.926 132 T HA 0.551 4.902 4.350 0.002 0.000 0.289 132 T C -1.157 173.299 174.700 -0.407 0.000 1.054 132 T CA -0.854 61.076 62.100 -0.283 0.000 1.015 132 T CB 1.193 70.022 68.868 -0.066 0.000 1.167 132 T HN 0.095 nan 8.240 nan 0.000 0.526 133 W N 0.025 121.379 121.300 0.089 0.000 2.689 133 W HA 0.573 5.234 4.660 0.002 0.000 0.340 133 W C -0.352 176.201 176.519 0.057 0.000 1.060 133 W CA -0.790 56.616 57.345 0.103 0.000 1.218 133 W CB 1.952 31.488 29.460 0.126 0.000 1.410 133 W HN 0.566 nan 8.180 nan 0.000 0.528 134 T N 2.655 117.395 114.554 0.309 0.000 2.788 134 T HA 0.575 4.926 4.350 0.002 0.000 0.296 134 T C -0.198 174.575 174.700 0.122 0.000 1.009 134 T CA -0.436 61.767 62.100 0.171 0.000 0.949 134 T CB 0.544 69.489 68.868 0.127 0.000 0.946 134 T HN 0.483 nan 8.240 nan 0.000 0.453 135 A N 2.374 125.210 122.820 0.026 0.000 2.289 135 A HA 0.711 5.032 4.320 0.002 0.000 0.298 135 A C 1.333 178.862 177.584 -0.092 0.000 1.208 135 A CA -0.570 51.401 52.037 -0.111 0.000 0.845 135 A CB 0.388 19.273 19.000 -0.192 0.000 1.125 135 A HN 0.947 nan 8.150 nan 0.000 0.517 136 A N 2.266 125.022 122.820 -0.106 0.000 2.072 136 A HA 0.318 4.640 4.320 0.002 0.000 0.216 136 A C 0.674 178.234 177.584 -0.040 0.000 1.156 136 A CA 1.509 53.526 52.037 -0.033 0.000 0.701 136 A CB -0.259 18.758 19.000 0.029 0.000 0.816 136 A HN 0.921 nan 8.150 nan 0.000 0.458 137 D N -4.206 116.129 120.400 -0.108 0.000 2.752 137 D HA 0.313 4.954 4.640 0.002 0.000 0.313 137 D C 0.556 176.753 176.300 -0.171 0.000 1.225 137 D CA -0.681 53.272 54.000 -0.078 0.000 0.976 137 D CB -0.152 40.670 40.800 0.038 0.000 1.443 137 D HN -0.186 nan 8.370 nan 0.000 0.515 138 M N 0.281 119.789 119.600 -0.153 0.000 2.108 138 M HA 0.008 4.489 4.480 0.002 0.000 0.261 138 M C 2.104 178.197 176.300 -0.344 0.000 1.066 138 M CA 2.154 57.325 55.300 -0.215 0.000 1.107 138 M CB -1.824 30.671 32.600 -0.176 0.000 1.356 138 M HN 0.697 nan 8.290 nan 0.000 0.406 139 A N 0.243 122.811 122.820 -0.419 0.000 1.883 139 A HA -0.020 4.301 4.320 0.002 0.000 0.217 139 A C 2.407 179.644 177.584 -0.578 0.000 1.186 139 A CA 2.286 53.974 52.037 -0.582 0.000 0.624 139 A CB -1.031 17.497 19.000 -0.787 0.000 0.822 139 A HN 0.498 nan 8.150 nan 0.000 0.444 140 A N -0.612 121.793 122.820 -0.692 0.000 2.125 140 A HA 0.051 4.372 4.320 0.002 0.000 0.219 140 A C 2.048 179.275 177.584 -0.596 0.000 1.156 140 A CA 1.236 52.681 52.037 -0.986 0.000 0.671 140 A CB -0.562 17.709 19.000 -1.215 0.000 0.794 140 A HN 0.493 nan 8.150 nan 0.000 0.459 141 L N -0.736 120.221 121.223 -0.443 0.000 2.141 141 L HA -0.171 4.170 4.340 0.002 0.000 0.209 141 L C 2.309 178.972 176.870 -0.345 0.000 1.094 141 L CA 1.044 55.689 54.840 -0.324 0.000 0.763 141 L CB -0.466 41.443 42.059 -0.249 0.000 0.908 141 L HN 0.405 nan 8.230 nan 0.000 0.437 142 I N -0.809 119.478 120.570 -0.471 0.000 2.202 142 I HA -0.261 3.910 4.170 0.002 0.000 0.242 142 I C 2.484 178.362 176.117 -0.397 0.000 1.091 142 I CA 1.475 62.487 61.300 -0.481 0.000 1.368 142 I CB -0.634 36.849 38.000 -0.861 0.000 1.058 142 I HN 0.177 nan 8.210 nan 0.000 0.410 143 T N 0.559 114.816 114.554 -0.494 0.000 2.746 143 T HA -0.233 4.118 4.350 0.002 0.000 0.267 143 T C 1.937 176.112 174.700 -0.874 0.000 1.039 143 T CA 1.468 63.146 62.100 -0.703 0.000 1.142 143 T CB -0.213 68.188 68.868 -0.778 0.000 0.866 143 T HN 0.284 nan 8.240 nan 0.000 0.444 144 K N 0.188 120.201 120.400 -0.644 0.000 2.063 144 K HA -0.225 4.096 4.320 0.002 0.000 0.208 144 K C 2.320 178.792 176.600 -0.214 0.000 1.048 144 K CA 1.447 57.457 56.287 -0.461 0.000 0.928 144 K CB -0.244 32.116 32.500 -0.234 0.000 0.713 144 K HN 0.482 nan 8.250 nan 0.000 0.442 145 H N 0.754 119.685 119.070 -0.233 0.000 2.357 145 H HA -0.067 4.490 4.556 0.002 0.000 0.301 145 H C 1.669 176.949 175.328 -0.080 0.000 1.082 145 H CA 1.716 57.692 56.048 -0.120 0.000 1.342 145 H CB 0.293 29.977 29.762 -0.130 0.000 1.389 145 H HN 0.160 nan 8.280 nan 0.000 0.511 146 K N -0.275 120.053 120.400 -0.119 0.000 2.063 146 K HA -0.189 4.132 4.320 0.002 0.000 0.208 146 K C 2.155 178.794 176.600 0.065 0.000 1.048 146 K CA 1.687 57.932 56.287 -0.069 0.000 0.928 146 K CB -0.090 32.362 32.500 -0.079 0.000 0.713 146 K HN 0.320 nan 8.250 nan 0.000 0.442 147 W N 1.396 122.555 121.300 -0.234 0.000 2.453 147 W HA -0.011 4.650 4.660 0.002 0.000 0.289 147 W C 1.759 178.256 176.519 -0.036 0.000 1.215 147 W CA 0.477 57.692 57.345 -0.216 0.000 1.297 147 W CB -0.626 28.491 29.460 -0.571 0.000 1.113 147 W HN 0.174 nan 8.180 nan 0.000 0.551 148 E N -0.228 120.084 120.200 0.186 0.000 2.110 148 E HA -0.206 4.145 4.350 0.002 0.000 0.193 148 E C 2.123 178.752 176.600 0.049 0.000 0.988 148 E CA 1.117 57.623 56.400 0.177 0.000 0.804 148 E CB -0.111 29.665 29.700 0.127 0.000 0.745 148 E HN 0.180 nan 8.360 nan 0.000 0.458 149 Q N -0.173 119.587 119.800 -0.067 0.000 2.123 149 Q HA -0.019 4.322 4.340 0.002 0.000 0.199 149 Q C 2.046 178.042 176.000 -0.007 0.000 0.966 149 Q CA 1.196 56.946 55.803 -0.088 0.000 0.845 149 Q CB -0.123 28.491 28.738 -0.207 0.000 0.907 149 Q HN 0.233 nan 8.270 nan 0.000 0.439 150 A N 0.188 123.029 122.820 0.034 0.000 2.206 150 A HA 0.260 4.581 4.320 0.002 0.000 0.211 150 A C 1.405 179.016 177.584 0.046 0.000 1.158 150 A CA 0.897 52.960 52.037 0.043 0.000 0.761 150 A CB -0.436 18.601 19.000 0.061 0.000 0.801 150 A HN 0.416 nan 8.150 nan 0.000 0.473 151 G N 0.070 108.916 108.800 0.077 0.000 2.273 151 G HA2 -0.323 3.639 3.960 0.002 0.000 0.280 151 G HA3 -0.323 3.639 3.960 0.002 0.000 0.280 151 G C 0.545 175.498 174.900 0.089 0.000 1.047 151 G CA 0.992 46.143 45.100 0.085 0.000 0.869 151 G HN 0.656 nan 8.290 nan 0.000 0.502 152 E N 0.197 120.471 120.200 0.123 0.000 2.107 152 E HA 0.189 4.540 4.350 0.002 0.000 0.191 152 E C 2.684 179.391 176.600 0.179 0.000 0.982 152 E CA 2.076 58.501 56.400 0.042 0.000 0.809 152 E CB -0.575 28.969 29.700 -0.260 0.000 0.756 152 E HN 0.989 nan 8.360 nan 0.000 0.459 153 A N 0.499 123.529 122.820 0.350 0.000 1.940 153 A HA -0.228 4.093 4.320 0.002 0.000 0.219 153 A C 2.009 179.602 177.584 0.016 0.000 1.176 153 A CA 1.937 54.029 52.037 0.093 0.000 0.631 153 A CB -0.631 18.284 19.000 -0.141 0.000 0.814 153 A HN 0.301 nan 8.150 nan 0.000 0.446 154 E N -0.691 119.534 120.200 0.042 0.000 2.072 154 E HA -0.101 4.250 4.350 0.002 0.000 0.190 154 E C 2.159 178.778 176.600 0.032 0.000 0.982 154 E CA 1.177 57.592 56.400 0.025 0.000 0.803 154 E CB -0.256 29.461 29.700 0.028 0.000 0.755 154 E HN 0.633 nan 8.360 nan 0.000 0.453 155 R N 0.406 120.927 120.500 0.035 0.000 2.081 155 R HA -0.076 4.265 4.340 0.002 0.000 0.235 155 R C 2.274 178.609 176.300 0.058 0.000 1.131 155 R CA 1.042 57.161 56.100 0.032 0.000 0.960 155 R CB -0.332 29.969 30.300 0.001 0.000 0.856 155 R HN 0.236 nan 8.270 nan 0.000 0.436 156 L N 0.621 121.877 121.223 0.056 0.000 2.027 156 L HA -0.181 4.160 4.340 0.002 0.000 0.206 156 L C 2.787 179.736 176.870 0.132 0.000 1.074 156 L CA 1.405 56.304 54.840 0.097 0.000 0.745 156 L CB -0.405 41.712 42.059 0.097 0.000 0.898 156 L HN 0.305 nan 8.230 nan 0.000 0.433 157 R N -0.097 120.439 120.500 0.060 0.000 2.091 157 R HA -0.219 4.123 4.340 0.002 0.000 0.238 157 R C 2.152 178.485 176.300 0.056 0.000 1.136 157 R CA 1.623 57.745 56.100 0.037 0.000 0.959 157 R CB -0.292 30.006 30.300 -0.004 0.000 0.856 157 R HN 0.475 nan 8.270 nan 0.000 0.437 158 A N 0.147 123.008 122.820 0.068 0.000 1.908 158 A HA -0.243 4.078 4.320 0.002 0.000 0.218 158 A C 2.019 179.665 177.584 0.102 0.000 1.181 158 A CA 1.524 53.602 52.037 0.069 0.000 0.627 158 A CB -0.916 18.125 19.000 0.068 0.000 0.818 158 A HN 0.631 nan 8.150 nan 0.000 0.445 159 Y N 0.525 120.839 120.300 0.023 0.000 2.114 159 Y HA -0.181 4.370 4.550 0.002 0.000 0.284 159 Y C 1.981 177.908 175.900 0.045 0.000 1.143 159 Y CA 2.001 60.123 58.100 0.038 0.000 1.135 159 Y CB -0.384 38.093 38.460 0.028 0.000 0.980 159 Y HN 0.210 nan 8.280 nan 0.000 0.499 160 L N 0.018 121.255 121.223 0.024 0.000 2.017 160 L HA -0.209 4.132 4.340 0.002 0.000 0.208 160 L C 2.363 179.170 176.870 -0.104 0.000 1.073 160 L CA 1.959 56.750 54.840 -0.082 0.000 0.745 160 L CB -0.552 41.528 42.059 0.035 0.000 0.894 160 L HN 0.287 nan 8.230 nan 0.000 0.432 161 E N -0.645 119.527 120.200 -0.048 0.000 2.216 161 E HA -0.052 4.299 4.350 0.002 0.000 0.192 161 E C 1.806 178.377 176.600 -0.048 0.000 0.988 161 E CA 0.706 57.082 56.400 -0.039 0.000 0.834 161 E CB 0.107 29.797 29.700 -0.017 0.000 0.772 161 E HN 0.547 nan 8.360 nan 0.000 0.479 162 G N 0.155 108.924 108.800 -0.052 0.000 2.534 162 G HA2 -0.080 3.881 3.960 0.002 0.000 0.220 162 G HA3 -0.080 3.881 3.960 0.002 0.000 0.220 162 G C 1.411 176.282 174.900 -0.048 0.000 1.699 162 G CA 0.445 45.523 45.100 -0.037 0.000 0.769 162 G HN 0.046 nan 8.290 nan 0.000 0.632 163 T N 0.695 115.238 114.554 -0.018 0.000 2.620 163 T HA -0.297 4.054 4.350 0.002 0.000 0.267 163 T C 2.300 177.009 174.700 0.016 0.000 1.044 163 T CA 1.776 63.920 62.100 0.075 0.000 1.161 163 T CB -0.814 68.148 68.868 0.157 0.000 0.862 163 T HN 0.363 nan 8.240 nan 0.000 0.438 164 c N 1.090 119.481 118.600 -0.349 0.000 2.413 164 c HA -0.071 4.500 4.570 0.002 0.000 0.276 164 c C 2.822 176.870 174.090 -0.070 0.000 1.236 164 c CA 0.816 56.958 56.329 -0.311 0.000 1.735 164 c CB -1.297 40.866 42.510 -0.578 0.000 2.031 164 c HN 0.427 nan 8.230 nan 0.000 0.474 165 V N 0.644 120.502 119.914 -0.093 0.000 2.287 165 V HA -0.226 3.895 4.120 0.002 0.000 0.248 165 V C 2.390 178.439 176.094 -0.075 0.000 1.053 165 V CA 2.544 64.808 62.300 -0.060 0.000 1.027 165 V CB -0.845 30.941 31.823 -0.060 0.000 0.646 165 V HN 0.604 nan 8.190 nan 0.000 0.447 166 E N -1.275 118.869 120.200 -0.095 0.000 2.072 166 E HA -0.225 4.126 4.350 0.002 0.000 0.191 166 E C 2.020 178.432 176.600 -0.314 0.000 0.985 166 E CA 1.617 57.898 56.400 -0.197 0.000 0.801 166 E CB -0.210 29.357 29.700 -0.221 0.000 0.750 166 E HN 0.713 nan 8.360 nan 0.000 0.452 167 W N 0.522 121.680 121.300 -0.237 0.000 2.388 167 W HA -0.088 4.574 4.660 0.002 0.000 0.294 167 W C 2.093 178.257 176.519 -0.593 0.000 1.212 167 W CA 0.163 57.237 57.345 -0.452 0.000 1.271 167 W CB -0.334 28.933 29.460 -0.322 0.000 1.126 167 W HN 0.129 nan 8.180 nan 0.000 0.535 168 L N 1.187 122.385 121.223 -0.041 0.000 2.042 168 L HA -0.172 4.169 4.340 0.002 0.000 0.210 168 L C 2.549 179.346 176.870 -0.122 0.000 1.076 168 L CA 1.969 56.810 54.840 0.003 0.000 0.749 168 L CB -0.949 41.134 42.059 0.041 0.000 0.893 168 L HN -0.005 nan 8.230 nan 0.000 0.432 169 R N -0.421 119.976 120.500 -0.171 0.000 2.083 169 R HA -0.257 4.084 4.340 0.002 0.000 0.237 169 R C 2.535 178.693 176.300 -0.236 0.000 1.137 169 R CA 1.922 57.903 56.100 -0.199 0.000 0.951 169 R CB -0.301 29.886 30.300 -0.188 0.000 0.851 169 R HN 0.495 nan 8.270 nan 0.000 0.434 170 R N -0.607 119.699 120.500 -0.323 0.000 2.073 170 R HA -0.180 4.161 4.340 0.002 0.000 0.234 170 R C 1.914 178.121 176.300 -0.156 0.000 1.134 170 R CA 1.919 57.827 56.100 -0.319 0.000 0.952 170 R CB -0.710 29.278 30.300 -0.520 0.000 0.850 170 R HN 0.248 nan 8.270 nan 0.000 0.433 171 Y N 1.037 121.313 120.300 -0.039 0.000 2.181 171 Y HA -0.119 4.432 4.550 0.001 0.000 0.288 171 Y C 2.186 177.864 175.900 -0.369 0.000 1.146 171 Y CA 1.005 59.075 58.100 -0.050 0.000 1.164 171 Y CB -0.700 37.733 38.460 -0.046 0.000 0.982 171 Y HN 0.029 nan 8.280 nan 0.000 0.515 172 L N -0.405 120.689 121.223 -0.214 0.000 2.083 172 L HA -0.238 4.103 4.340 0.002 0.000 0.209 172 L C 2.444 179.109 176.870 -0.342 0.000 1.083 172 L CA 1.430 56.044 54.840 -0.376 0.000 0.752 172 L CB -0.484 41.330 42.059 -0.409 0.000 0.899 172 L HN 0.083 nan 8.230 nan 0.000 0.433 173 K N 0.577 120.833 120.400 -0.239 0.000 2.032 173 K HA -0.180 4.141 4.320 0.002 0.000 0.209 173 K C 1.738 178.234 176.600 -0.173 0.000 1.048 173 K CA 1.902 58.081 56.287 -0.180 0.000 0.927 173 K CB -0.111 32.306 32.500 -0.138 0.000 0.712 173 K HN 0.378 nan 8.250 nan 0.000 0.441 174 N N -1.776 116.831 118.700 -0.156 0.000 2.354 174 N HA -0.047 4.694 4.740 0.002 0.000 0.179 174 N C 1.466 176.778 175.510 -0.331 0.000 1.021 174 N CA 0.807 53.812 53.050 -0.076 0.000 0.887 174 N CB 0.195 38.799 38.487 0.195 0.000 0.974 174 N HN 0.268 nan 8.380 nan 0.000 0.437 175 G N 0.297 108.562 108.800 -0.891 0.000 2.850 175 G HA2 -0.105 3.856 3.960 0.002 0.000 0.211 175 G HA3 -0.105 3.856 3.960 0.002 0.000 0.211 175 G C 1.141 175.554 174.900 -0.811 0.000 1.124 175 G CA -0.237 43.856 45.100 -1.677 0.000 0.769 175 G HN 0.181 nan 8.290 nan 0.000 0.535 176 N N 2.109 120.511 118.700 -0.496 0.000 2.060 176 N HA -0.234 4.507 4.740 0.002 0.000 0.195 176 N C 2.329 177.744 175.510 -0.158 0.000 1.028 176 N CA 1.890 54.776 53.050 -0.273 0.000 0.861 176 N CB -0.283 38.078 38.487 -0.210 0.000 1.029 176 N HN 0.204 nan 8.380 nan 0.000 0.428 177 A N -0.415 122.322 122.820 -0.140 0.000 2.019 177 A HA -0.068 4.253 4.320 0.002 0.000 0.219 177 A C 2.271 179.843 177.584 -0.019 0.000 1.164 177 A CA 1.956 53.959 52.037 -0.057 0.000 0.644 177 A CB -0.658 18.319 19.000 -0.038 0.000 0.805 177 A HN 0.539 nan 8.150 nan 0.000 0.449 178 T N -0.140 114.387 114.554 -0.045 0.000 2.939 178 T HA 0.099 4.450 4.350 0.002 0.000 0.254 178 T C 1.724 176.475 174.700 0.085 0.000 1.041 178 T CA 0.958 63.092 62.100 0.057 0.000 1.142 178 T CB -0.281 68.699 68.868 0.187 0.000 0.874 178 T HN 0.327 nan 8.240 nan 0.000 0.452 179 L N 0.767 122.001 121.223 0.019 0.000 2.265 179 L HA 0.014 4.355 4.340 0.002 0.000 0.215 179 L C 2.225 179.183 176.870 0.148 0.000 1.117 179 L CA 0.446 55.350 54.840 0.107 0.000 0.782 179 L CB -0.477 41.589 42.059 0.011 0.000 0.914 179 L HN 0.176 nan 8.230 nan 0.000 0.441 180 L N -0.300 120.977 121.223 0.090 0.000 2.291 180 L HA -0.008 4.333 4.340 0.002 0.000 0.214 180 L C 1.227 178.183 176.870 0.144 0.000 1.120 180 L CA 0.871 55.771 54.840 0.099 0.000 0.799 180 L CB -0.468 41.623 42.059 0.054 0.000 0.925 180 L HN 0.095 nan 8.230 nan 0.000 0.446 181 R N 1.011 121.611 120.500 0.167 0.000 2.537 181 R HA 0.151 4.492 4.340 0.002 0.000 0.281 181 R C 0.350 176.847 176.300 0.328 0.000 0.988 181 R CA 0.497 56.710 56.100 0.190 0.000 1.077 181 R CB -1.265 29.113 30.300 0.129 0.000 0.932 181 R HN 0.310 nan 8.270 nan 0.000 0.409 182 T N -1.265 113.456 114.554 0.279 0.000 2.861 182 T HA 0.386 4.737 4.350 0.002 0.000 0.287 182 T C -0.709 174.178 174.700 0.312 0.000 1.003 182 T CA -1.045 61.271 62.100 0.360 0.000 0.977 182 T CB 2.120 71.133 68.868 0.243 0.000 0.996 182 T HN 0.344 nan 8.240 nan 0.000 0.448 183 D N 3.097 123.733 120.400 0.392 0.000 2.381 183 D HA 0.346 4.987 4.640 0.002 0.000 0.235 183 D C 0.219 176.694 176.300 0.291 0.000 1.068 183 D CA -0.307 53.865 54.000 0.286 0.000 0.832 183 D CB 1.885 42.835 40.800 0.250 0.000 1.101 183 D HN 0.776 nan 8.370 nan 0.000 0.515 184 S N 2.371 118.196 115.700 0.208 0.000 2.580 184 S HA 0.393 4.864 4.470 0.002 0.000 0.274 184 S C -2.335 172.315 174.600 0.084 0.000 1.329 184 S CA -1.132 57.156 58.200 0.147 0.000 1.036 184 S CB 1.172 64.451 63.200 0.133 0.000 0.919 184 S HN 0.205 nan 8.310 nan 0.000 0.515 185 P HA 0.226 nan 4.420 nan 0.000 0.271 185 P C -1.011 176.340 177.300 0.085 0.000 1.216 185 P CA -0.379 62.759 63.100 0.062 0.000 0.771 185 P CB 0.402 31.980 31.700 -0.203 0.000 0.864 186 K N 1.827 122.319 120.400 0.153 0.000 2.183 186 K HA 0.654 4.975 4.320 0.002 0.000 0.274 186 K C -0.082 176.633 176.600 0.191 0.000 1.009 186 K CA -0.616 55.753 56.287 0.138 0.000 0.888 186 K CB 1.476 34.054 32.500 0.130 0.000 1.078 186 K HN 0.484 nan 8.250 nan 0.000 0.459 187 A N 3.105 126.021 122.820 0.161 0.000 2.380 187 A HA 0.616 4.937 4.320 0.002 0.000 0.315 187 A C -1.117 176.627 177.584 0.267 0.000 1.101 187 A CA -0.684 51.468 52.037 0.191 0.000 0.771 187 A CB 0.920 19.962 19.000 0.071 0.000 1.287 187 A HN 0.947 nan 8.150 nan 0.000 0.436 188 H N -0.948 118.245 119.070 0.205 0.000 3.037 188 H HA 0.657 5.214 4.556 0.002 0.000 0.355 188 H C -2.210 173.327 175.328 0.348 0.000 1.263 188 H CA -0.855 55.318 56.048 0.209 0.000 1.129 188 H CB 0.795 30.642 29.762 0.143 0.000 1.861 188 H HN 0.443 nan 8.280 nan 0.000 0.546 189 V N 2.337 122.477 119.914 0.378 0.000 2.459 189 V HA 0.394 4.515 4.120 0.002 0.000 0.295 189 V C 0.589 177.041 176.094 0.597 0.000 1.029 189 V CA -0.275 62.308 62.300 0.471 0.000 0.874 189 V CB 1.422 33.587 31.823 0.572 0.000 0.985 189 V HN 1.009 nan 8.190 nan 0.000 0.438 190 T N 0.521 115.358 114.554 0.471 0.000 2.952 190 T HA 0.545 4.896 4.350 0.002 0.000 0.286 190 T C -0.694 173.871 174.700 -0.225 0.000 1.024 190 T CA -0.638 61.618 62.100 0.261 0.000 1.029 190 T CB 1.873 70.930 68.868 0.314 0.000 1.094 190 T HN 0.720 nan 8.240 nan 0.000 0.515 191 H N 1.084 119.635 119.070 -0.865 0.000 2.609 191 H HA 0.377 4.934 4.556 0.002 0.000 0.344 191 H C -1.160 173.552 175.328 -1.027 0.000 1.040 191 H CA -0.504 54.885 56.048 -1.099 0.000 1.216 191 H CB 1.112 29.784 29.762 -1.817 0.000 1.529 191 H HN 0.780 nan 8.280 nan 0.000 0.519 192 H N 2.161 120.969 119.070 -0.436 0.000 2.806 192 H HA 0.160 4.717 4.556 0.002 0.000 0.367 192 H C -0.067 175.088 175.328 -0.288 0.000 1.136 192 H CA -0.714 55.192 56.048 -0.236 0.000 1.178 192 H CB 2.043 31.689 29.762 -0.194 0.000 1.718 192 H HN 0.629 nan 8.280 nan 0.000 0.540 193 S N 2.773 118.451 115.700 -0.037 0.000 2.585 193 S HA 0.412 4.883 4.470 0.002 0.000 0.273 193 S C 0.369 174.920 174.600 -0.081 0.000 1.339 193 S CA -0.733 57.427 58.200 -0.067 0.000 1.028 193 S CB 1.457 64.649 63.200 -0.014 0.000 0.906 193 S HN 0.445 nan 8.310 nan 0.000 0.528 194 R N 0.867 121.308 120.500 -0.098 0.000 2.919 194 R HA 0.607 4.948 4.340 0.002 0.000 0.260 194 R C -2.740 173.523 176.300 -0.061 0.000 1.067 194 R CA -2.230 53.818 56.100 -0.087 0.000 1.003 194 R CB 0.800 31.032 30.300 -0.114 0.000 1.192 194 R HN 0.537 nan 8.270 nan 0.000 0.488 195 P HA 0.050 nan 4.420 nan 0.000 0.269 195 P C -0.079 177.198 177.300 -0.040 0.000 1.215 195 P CA 0.142 63.219 63.100 -0.038 0.000 0.780 195 P CB 0.578 32.259 31.700 -0.032 0.000 0.898 196 E N 0.891 121.074 120.200 -0.030 0.000 3.180 196 E HA -0.220 4.131 4.350 0.002 0.000 0.321 196 E C 0.302 176.883 176.600 -0.031 0.000 1.452 196 E CA 1.747 58.131 56.400 -0.027 0.000 1.710 196 E CB -1.742 27.941 29.700 -0.028 0.000 1.867 196 E HN 0.788 nan 8.360 nan 0.000 0.513 197 D N 2.079 122.459 120.400 -0.034 0.000 2.587 197 D HA 0.303 4.944 4.640 0.002 0.000 0.233 197 D C -0.064 176.203 176.300 -0.055 0.000 1.213 197 D CA 0.146 54.125 54.000 -0.034 0.000 0.827 197 D CB -0.052 40.732 40.800 -0.026 0.000 1.006 197 D HN 0.098 nan 8.370 nan 0.000 0.490 198 K N -0.257 120.098 120.400 -0.075 0.000 2.328 198 K HA 0.650 4.972 4.320 0.002 0.000 0.246 198 K C -0.686 175.820 176.600 -0.157 0.000 0.955 198 K CA -1.079 55.138 56.287 -0.117 0.000 0.817 198 K CB 3.014 35.444 32.500 -0.117 0.000 1.208 198 K HN 0.024 nan 8.250 nan 0.000 0.432 199 V N -2.138 117.632 119.914 -0.240 0.000 3.007 199 V HA 0.632 4.753 4.120 0.002 0.000 0.311 199 V C -0.823 175.022 176.094 -0.414 0.000 1.120 199 V CA -0.687 61.394 62.300 -0.365 0.000 0.980 199 V CB 2.035 33.519 31.823 -0.565 0.000 1.033 199 V HN 0.676 nan 8.190 nan 0.000 0.429 200 T N 4.662 118.967 114.554 -0.415 0.000 2.767 200 T HA 0.663 5.014 4.350 0.002 0.000 0.284 200 T C -0.317 174.127 174.700 -0.428 0.000 0.973 200 T CA -0.208 61.676 62.100 -0.359 0.000 0.996 200 T CB 0.820 69.560 68.868 -0.214 0.000 0.927 200 T HN 0.635 nan 8.240 nan 0.000 0.456 201 L N 3.699 124.634 121.223 -0.481 0.000 2.272 201 L HA 0.604 4.945 4.340 0.002 0.000 0.289 201 L C 0.342 177.129 176.870 -0.139 0.000 1.032 201 L CA -0.813 53.803 54.840 -0.374 0.000 0.810 201 L CB 1.253 42.960 42.059 -0.587 0.000 1.205 201 L HN 0.424 nan 8.230 nan 0.000 0.422 202 R N 2.795 123.359 120.500 0.107 0.000 2.360 202 R HA 0.388 4.729 4.340 0.002 0.000 0.318 202 R C -1.120 175.346 176.300 0.277 0.000 0.950 202 R CA -0.372 55.795 56.100 0.110 0.000 0.837 202 R CB 1.404 31.570 30.300 -0.224 0.000 1.165 202 R HN 0.714 nan 8.270 nan 0.000 0.458 203 c N 6.812 125.639 118.600 0.378 0.000 2.303 203 c HA 0.506 5.077 4.570 0.002 0.000 0.341 203 c C -0.879 173.243 174.090 0.054 0.000 1.244 203 c CA -0.615 55.833 56.329 0.197 0.000 1.765 203 c CB -0.792 41.672 42.510 -0.076 0.000 2.379 203 c HN 0.884 nan 8.230 nan 0.000 0.530 204 W N 4.494 125.775 121.300 -0.031 0.000 2.469 204 W HA 0.595 5.256 4.660 0.002 0.000 0.320 204 W C 0.039 176.599 176.519 0.067 0.000 1.086 204 W CA -0.411 56.945 57.345 0.018 0.000 1.211 204 W CB 1.303 30.613 29.460 -0.249 0.000 1.298 204 W HN 0.897 nan 8.180 nan 0.000 0.525 205 A N 4.860 127.922 122.820 0.405 0.000 2.304 205 A HA 0.869 5.190 4.320 0.002 0.000 0.314 205 A C -1.236 176.718 177.584 0.618 0.000 1.187 205 A CA -0.563 51.685 52.037 0.351 0.000 0.810 205 A CB 0.494 19.531 19.000 0.061 0.000 1.183 205 A HN 0.703 nan 8.150 nan 0.000 0.487 206 L N 1.310 122.845 121.223 0.520 0.000 2.333 206 L HA 0.724 5.065 4.340 0.002 0.000 0.263 206 L C 1.228 178.298 176.870 0.334 0.000 1.014 206 L CA -0.289 54.801 54.840 0.416 0.000 0.820 206 L CB 2.046 44.294 42.059 0.315 0.000 1.352 206 L HN 1.186 nan 8.230 nan 0.000 0.421 207 G N 1.363 110.255 108.800 0.154 0.000 2.168 207 G HA2 -0.308 3.653 3.960 0.002 0.000 0.257 207 G HA3 -0.308 3.653 3.960 0.002 0.000 0.257 207 G C -0.135 174.856 174.900 0.152 0.000 0.997 207 G CA 0.624 45.784 45.100 0.100 0.000 0.708 207 G HN 0.562 nan 8.290 nan 0.000 0.520 208 F N -1.091 118.936 119.950 0.129 0.000 2.379 208 F HA 0.823 5.350 4.527 0.001 0.000 0.332 208 F C 0.730 176.740 175.800 0.350 0.000 1.096 208 F CA -2.061 55.995 58.000 0.093 0.000 1.105 208 F CB 0.621 39.479 39.000 -0.236 0.000 1.189 208 F HN 0.040 nan 8.300 nan 0.000 0.515 209 Y N 2.138 122.661 120.300 0.372 0.000 2.956 209 Y HA 0.500 5.051 4.550 0.002 0.000 0.418 209 Y C -2.273 173.941 175.900 0.523 0.000 1.266 209 Y CA -2.149 56.190 58.100 0.397 0.000 1.522 209 Y CB -0.371 38.263 38.460 0.290 0.000 1.524 209 Y HN 0.380 nan 8.280 nan 0.000 0.799 210 P HA -0.155 nan 4.420 nan 0.000 0.264 210 P C -0.241 177.047 177.300 -0.019 0.000 1.139 210 P CA 1.591 64.470 63.100 -0.368 0.000 0.754 210 P CB -0.007 31.499 31.700 -0.323 0.000 0.737 211 A N 3.807 126.366 122.820 -0.434 0.000 2.042 211 A HA -0.213 4.108 4.320 0.002 0.000 0.222 211 A C 0.433 178.048 177.584 0.052 0.000 1.167 211 A CA 1.469 53.208 52.037 -0.496 0.000 0.649 211 A CB -1.201 17.172 19.000 -1.045 0.000 0.809 211 A HN 0.606 nan 8.150 nan 0.000 0.457 212 D N -0.881 119.508 120.400 -0.018 0.000 2.434 212 D HA 0.463 5.104 4.640 0.002 0.000 0.252 212 D C -0.322 176.024 176.300 0.077 0.000 1.185 212 D CA 0.701 54.694 54.000 -0.012 0.000 0.886 212 D CB 0.722 41.465 40.800 -0.095 0.000 1.148 212 D HN 0.398 nan 8.370 nan 0.000 0.483 213 I N 0.793 121.386 120.570 0.039 0.000 2.882 213 I HA 0.293 4.465 4.170 0.002 0.000 0.298 213 I C -1.357 174.756 176.117 -0.007 0.000 1.462 213 I CA -0.382 60.919 61.300 0.002 0.000 1.000 213 I CB 2.197 40.025 38.000 -0.287 0.000 1.340 213 I HN 0.230 nan 8.210 nan 0.000 0.462 214 T N 6.399 120.977 114.554 0.039 0.000 2.848 214 T HA 0.626 4.977 4.350 0.002 0.000 0.285 214 T C -0.909 173.872 174.700 0.135 0.000 0.995 214 T CA -0.449 61.691 62.100 0.067 0.000 0.970 214 T CB 1.393 70.274 68.868 0.022 0.000 0.976 214 T HN 0.288 nan 8.240 nan 0.000 0.441 215 L N 3.209 124.476 121.223 0.073 0.000 2.346 215 L HA 0.808 5.149 4.340 0.002 0.000 0.276 215 L C 0.420 177.337 176.870 0.079 0.000 1.006 215 L CA -0.895 53.976 54.840 0.052 0.000 0.817 215 L CB 2.010 44.064 42.059 -0.009 0.000 1.272 215 L HN 0.764 nan 8.230 nan 0.000 0.421 216 T N -2.463 112.134 114.554 0.072 0.000 2.903 216 T HA 0.599 4.950 4.350 0.002 0.000 0.299 216 T C -1.374 173.326 174.700 -0.000 0.000 1.093 216 T CA -0.697 61.454 62.100 0.086 0.000 1.002 216 T CB 1.469 70.400 68.868 0.105 0.000 1.127 216 T HN 0.424 nan 8.240 nan 0.000 0.488 217 W N 0.813 122.190 121.300 0.129 0.000 2.606 217 W HA 0.621 5.283 4.660 0.002 0.000 0.332 217 W C 0.001 176.600 176.519 0.132 0.000 1.052 217 W CA -0.585 56.868 57.345 0.179 0.000 1.223 217 W CB 2.048 31.610 29.460 0.170 0.000 1.383 217 W HN 0.668 nan 8.180 nan 0.000 0.524 218 Q N 2.482 122.561 119.800 0.464 0.000 2.375 218 Q HA 0.530 4.871 4.340 0.002 0.000 0.271 218 Q C -1.584 174.596 176.000 0.299 0.000 1.074 218 Q CA -1.432 54.533 55.803 0.270 0.000 0.808 218 Q CB 2.964 31.760 28.738 0.098 0.000 1.327 218 Q HN 0.319 nan 8.270 nan 0.000 0.441 219 L N 3.738 125.041 121.223 0.133 0.000 2.298 219 L HA 0.418 4.759 4.340 0.002 0.000 0.284 219 L C -0.249 176.611 176.870 -0.016 0.000 1.013 219 L CA 0.478 55.264 54.840 -0.091 0.000 0.824 219 L CB 0.195 42.138 42.059 -0.194 0.000 1.221 219 L HN 0.768 nan 8.230 nan 0.000 0.418 220 N N 3.318 122.016 118.700 -0.004 0.000 1.663 220 N HA -0.232 4.509 4.740 0.002 0.000 0.175 220 N C 0.672 176.220 175.510 0.064 0.000 0.777 220 N CA 1.404 54.472 53.050 0.030 0.000 1.195 220 N CB -1.441 37.061 38.487 0.024 0.000 1.427 220 N HN 0.784 nan 8.380 nan 0.000 0.439 221 G N 0.801 109.633 108.800 0.052 0.000 3.651 221 G HA2 0.323 4.284 3.960 0.002 0.000 0.279 221 G HA3 0.323 4.284 3.960 0.002 0.000 0.279 221 G C -0.216 174.701 174.900 0.028 0.000 1.024 221 G CA 0.387 45.521 45.100 0.056 0.000 0.813 221 G HN 0.515 nan 8.290 nan 0.000 0.518 222 E N 1.267 121.485 120.200 0.029 0.000 2.156 222 E HA 0.346 4.697 4.350 0.002 0.000 0.279 222 E C -0.134 176.486 176.600 0.034 0.000 0.965 222 E CA -0.586 55.828 56.400 0.023 0.000 0.789 222 E CB 0.619 30.335 29.700 0.028 0.000 1.098 222 E HN 0.214 nan 8.360 nan 0.000 0.397 223 E N 3.713 123.922 120.200 0.014 0.000 2.344 223 E HA 0.079 4.430 4.350 0.002 0.000 0.270 223 E C -0.298 176.347 176.600 0.075 0.000 1.021 223 E CA -0.489 55.931 56.400 0.032 0.000 0.887 223 E CB 0.674 30.371 29.700 -0.005 0.000 0.997 223 E HN 0.427 nan 8.360 nan 0.000 0.429 224 L N 4.944 126.248 121.223 0.134 0.000 2.391 224 L HA 0.123 4.464 4.340 0.002 0.000 0.249 224 L C 0.714 177.645 176.870 0.103 0.000 1.308 224 L CA 0.518 55.437 54.840 0.131 0.000 1.209 224 L CB -1.078 41.089 42.059 0.180 0.000 1.401 224 L HN 0.553 nan 8.230 nan 0.000 0.416 225 I N -0.436 120.173 120.570 0.065 0.000 3.616 225 I HA 0.058 4.229 4.170 0.002 0.000 0.306 225 I C 0.778 176.916 176.117 0.036 0.000 1.232 225 I CA 0.241 61.568 61.300 0.044 0.000 1.182 225 I CB -0.396 37.616 38.000 0.020 0.000 1.007 225 I HN 0.573 nan 8.210 nan 0.000 0.479 226 Q N 0.611 120.436 119.800 0.043 0.000 2.522 226 Q HA 0.182 4.523 4.340 0.002 0.000 0.285 226 Q C -0.961 175.056 176.000 0.029 0.000 0.982 226 Q CA -0.547 55.273 55.803 0.029 0.000 0.805 226 Q CB 1.721 30.471 28.738 0.019 0.000 1.457 226 Q HN 0.244 nan 8.270 nan 0.000 0.394 227 D N -0.120 120.290 120.400 0.015 0.000 2.946 227 D HA -0.210 4.431 4.640 0.002 0.000 0.202 227 D C -0.358 175.941 176.300 -0.002 0.000 1.068 227 D CA 1.539 55.539 54.000 -0.000 0.000 1.011 227 D CB -0.833 39.961 40.800 -0.011 0.000 1.105 227 D HN 0.493 nan 8.370 nan 0.000 0.425 228 M N 1.125 120.744 119.600 0.031 0.000 2.113 228 M HA 0.276 4.757 4.480 0.002 0.000 0.352 228 M C -0.178 176.165 176.300 0.072 0.000 1.170 228 M CA -0.391 54.947 55.300 0.063 0.000 1.053 228 M CB 1.231 33.912 32.600 0.135 0.000 1.601 228 M HN 0.034 nan 8.290 nan 0.000 0.459 229 E N 4.757 125.016 120.200 0.098 0.000 2.277 229 E HA 0.583 4.934 4.350 0.002 0.000 0.274 229 E C -1.697 174.978 176.600 0.125 0.000 1.022 229 E CA -0.723 55.746 56.400 0.114 0.000 0.853 229 E CB 1.005 30.811 29.700 0.177 0.000 1.086 229 E HN 0.678 nan 8.360 nan 0.000 0.397 230 L N 1.012 122.176 121.223 -0.099 0.000 2.568 230 L HA 0.573 4.914 4.340 0.002 0.000 0.257 230 L C -0.776 175.697 176.870 -0.661 0.000 1.024 230 L CA -1.232 53.386 54.840 -0.369 0.000 0.854 230 L CB 0.573 42.532 42.059 -0.167 0.000 1.460 230 L HN 0.262 nan 8.230 nan 0.000 0.409 231 V N -2.561 116.788 119.914 -0.942 0.000 2.769 231 V HA 0.695 4.817 4.120 0.002 0.000 0.312 231 V C 0.018 175.895 176.094 -0.361 0.000 1.058 231 V CA -0.698 61.178 62.300 -0.706 0.000 0.952 231 V CB 1.511 32.770 31.823 -0.939 0.000 1.019 231 V HN 0.781 nan 8.190 nan 0.000 0.445 232 E N 1.578 121.651 120.200 -0.213 0.000 2.413 232 E HA 0.153 4.504 4.350 0.002 0.000 0.263 232 E C 0.301 176.871 176.600 -0.048 0.000 1.015 232 E CA 0.210 56.551 56.400 -0.098 0.000 0.916 232 E CB 0.676 30.345 29.700 -0.051 0.000 0.947 232 E HN 0.858 nan 8.360 nan 0.000 0.440 233 T N 4.124 118.694 114.554 0.027 0.000 2.934 233 T HA 0.145 4.496 4.350 0.002 0.000 0.306 233 T C 0.643 175.456 174.700 0.188 0.000 1.042 233 T CA 0.202 62.387 62.100 0.143 0.000 1.145 233 T CB 0.221 69.197 68.868 0.181 0.000 0.982 233 T HN 0.380 nan 8.240 nan 0.000 0.544 234 R N 2.386 123.040 120.500 0.256 0.000 2.698 234 R HA 0.525 4.866 4.340 0.002 0.000 0.275 234 R C -3.372 173.020 176.300 0.153 0.000 1.001 234 R CA -2.457 53.768 56.100 0.210 0.000 0.896 234 R CB 1.408 31.775 30.300 0.112 0.000 1.218 234 R HN 0.274 nan 8.270 nan 0.000 0.462 235 P HA 0.058 nan 4.420 nan 0.000 0.271 235 P C 0.147 177.297 177.300 -0.250 0.000 1.216 235 P CA -0.042 62.794 63.100 -0.440 0.000 0.771 235 P CB 1.500 32.994 31.700 -0.344 0.000 0.864 236 A N 3.333 125.971 122.820 -0.304 0.000 2.014 236 A HA 0.219 4.540 4.320 0.002 0.000 0.218 236 A C 1.704 179.207 177.584 -0.134 0.000 1.163 236 A CA 1.556 53.502 52.037 -0.151 0.000 0.652 236 A CB -1.264 17.656 19.000 -0.133 0.000 0.808 236 A HN 0.702 nan 8.150 nan 0.000 0.449 237 G N -0.338 108.346 108.800 -0.193 0.000 2.201 237 G HA2 -0.239 3.722 3.960 0.002 0.000 0.212 237 G HA3 -0.239 3.722 3.960 0.002 0.000 0.212 237 G C 0.273 175.098 174.900 -0.126 0.000 0.994 237 G CA 0.797 45.815 45.100 -0.136 0.000 0.644 237 G HN 0.811 nan 8.290 nan 0.000 0.508 238 D N -0.420 119.893 120.400 -0.145 0.000 2.440 238 D HA 0.454 5.095 4.640 0.002 0.000 0.216 238 D C 1.690 177.905 176.300 -0.142 0.000 1.150 238 D CA 0.572 54.502 54.000 -0.117 0.000 0.832 238 D CB -0.153 40.594 40.800 -0.089 0.000 0.992 238 D HN 1.535 nan 8.370 nan 0.000 0.502 239 G N -0.030 108.650 108.800 -0.200 0.000 2.195 239 G HA2 -0.239 3.722 3.960 0.002 0.000 0.224 239 G HA3 -0.239 3.722 3.960 0.002 0.000 0.224 239 G C 0.494 175.263 174.900 -0.218 0.000 0.990 239 G CA 0.315 45.293 45.100 -0.202 0.000 0.639 239 G HN 0.798 nan 8.290 nan 0.000 0.514 240 T N -1.417 112.986 114.554 -0.252 0.000 2.936 240 T HA 0.810 5.161 4.350 0.002 0.000 0.282 240 T C -0.225 174.170 174.700 -0.509 0.000 1.003 240 T CA -0.796 61.194 62.100 -0.184 0.000 1.005 240 T CB 2.250 71.066 68.868 -0.086 0.000 1.097 240 T HN 0.353 nan 8.240 nan 0.000 0.532 241 F N -0.177 119.505 119.950 -0.448 0.000 2.598 241 F HA 0.609 5.136 4.527 0.001 0.000 0.327 241 F C 0.434 175.704 175.800 -0.884 0.000 1.057 241 F CA -0.925 56.681 58.000 -0.657 0.000 0.957 241 F CB 2.385 40.955 39.000 -0.718 0.000 1.278 241 F HN 0.567 nan 8.300 nan 0.000 0.484 242 Q N 1.177 120.886 119.800 -0.151 0.000 2.423 242 Q HA 0.630 4.971 4.340 0.002 0.000 0.278 242 Q C -1.396 174.859 176.000 0.425 0.000 1.097 242 Q CA -1.261 54.676 55.803 0.224 0.000 0.809 242 Q CB 3.707 32.616 28.738 0.286 0.000 1.391 242 Q HN 0.514 nan 8.270 nan 0.000 0.428 243 K N 1.440 122.152 120.400 0.521 0.000 2.568 243 K HA 0.517 4.838 4.320 0.002 0.000 0.273 243 K C -1.974 174.724 176.600 0.163 0.000 0.951 243 K CA -0.633 55.802 56.287 0.246 0.000 0.854 243 K CB 1.968 34.621 32.500 0.256 0.000 1.424 243 K HN 0.748 nan 8.250 nan 0.000 0.427 244 W N 0.784 121.998 121.300 -0.143 0.000 3.083 244 W HA 0.821 5.482 4.660 0.001 0.000 0.333 244 W C -1.965 174.451 176.519 -0.172 0.000 1.217 244 W CA -1.086 56.064 57.345 -0.325 0.000 1.170 244 W CB 1.350 30.244 29.460 -0.943 0.000 1.437 244 W HN 0.683 nan 8.180 nan 0.000 0.557 245 A N 2.167 125.220 122.820 0.389 0.000 2.398 245 A HA 0.704 5.025 4.320 0.002 0.000 0.301 245 A C -0.784 177.182 177.584 0.637 0.000 1.041 245 A CA -0.465 51.834 52.037 0.436 0.000 0.711 245 A CB 1.595 20.759 19.000 0.274 0.000 1.240 245 A HN 0.887 nan 8.150 nan 0.000 0.420 246 S N 0.619 116.622 115.700 0.506 0.000 2.566 246 S HA 0.877 5.349 4.470 0.002 0.000 0.298 246 S C -0.390 174.155 174.600 -0.091 0.000 1.083 246 S CA -0.166 58.145 58.200 0.185 0.000 0.978 246 S CB 1.405 64.608 63.200 0.005 0.000 1.073 246 S HN 2.030 nan 8.310 nan 0.000 0.491 247 V N -0.870 118.739 119.914 -0.507 0.000 2.962 247 V HA 0.826 4.947 4.120 0.002 0.000 0.313 247 V C -0.682 175.099 176.094 -0.521 0.000 1.099 247 V CA -0.962 61.016 62.300 -0.535 0.000 0.971 247 V CB 1.391 32.756 31.823 -0.762 0.000 1.028 247 V HN 0.793 nan 8.190 nan 0.000 0.430 248 V N 3.990 123.678 119.914 -0.377 0.000 2.407 248 V HA 0.697 4.818 4.120 0.002 0.000 0.278 248 V C 0.299 176.150 176.094 -0.406 0.000 1.037 248 V CA 0.150 62.244 62.300 -0.343 0.000 0.900 248 V CB 1.220 32.916 31.823 -0.212 0.000 0.983 248 V HN 1.163 nan 8.190 nan 0.000 0.459 249 V N 3.711 123.352 119.914 -0.455 0.000 3.102 249 V HA 0.788 4.909 4.120 0.002 0.000 0.312 249 V C -2.920 173.032 176.094 -0.236 0.000 1.135 249 V CA -2.973 59.053 62.300 -0.455 0.000 1.022 249 V CB 2.298 33.588 31.823 -0.888 0.000 1.056 249 V HN 0.634 nan 8.190 nan 0.000 0.436 250 P HA 0.256 nan 4.420 nan 0.000 0.271 250 P C -0.417 176.852 177.300 -0.052 0.000 1.216 250 P CA -0.204 62.854 63.100 -0.070 0.000 0.771 250 P CB 0.375 32.051 31.700 -0.040 0.000 0.864 251 L N 3.402 124.599 121.223 -0.044 0.000 2.601 251 L HA 0.209 4.550 4.340 0.002 0.000 0.277 251 L C 1.412 178.304 176.870 0.037 0.000 1.219 251 L CA 2.116 56.957 54.840 0.001 0.000 0.915 251 L CB -1.158 40.902 42.059 0.002 0.000 1.160 251 L HN 0.805 nan 8.230 nan 0.000 0.494 252 G N 3.249 112.104 108.800 0.091 0.000 2.213 252 G HA2 -0.248 3.713 3.960 0.002 0.000 0.236 252 G HA3 -0.248 3.713 3.960 0.002 0.000 0.236 252 G C 0.833 175.832 174.900 0.166 0.000 0.991 252 G CA 0.288 45.459 45.100 0.119 0.000 0.629 252 G HN 0.553 nan 8.290 nan 0.000 0.517 253 K N 0.522 121.008 120.400 0.144 0.000 2.440 253 K HA 0.339 4.660 4.320 0.002 0.000 0.206 253 K C 1.551 178.425 176.600 0.457 0.000 1.025 253 K CA 0.397 56.801 56.287 0.195 0.000 1.135 253 K CB 0.576 33.031 32.500 -0.076 0.000 0.856 253 K HN 0.456 nan 8.250 nan 0.000 0.502 254 E N 0.979 121.404 120.200 0.375 0.000 2.130 254 E HA -0.171 4.181 4.350 0.002 0.000 0.196 254 E C 1.380 178.310 176.600 0.549 0.000 0.998 254 E CA 1.154 57.800 56.400 0.410 0.000 0.806 254 E CB 0.064 30.013 29.700 0.415 0.000 0.738 254 E HN 0.140 nan 8.360 nan 0.000 0.459 255 Q N -0.636 119.457 119.800 0.489 0.000 2.515 255 Q HA -0.065 4.276 4.340 0.002 0.000 0.212 255 Q C 0.797 176.937 176.000 0.233 0.000 0.970 255 Q CA 0.701 56.698 55.803 0.323 0.000 0.941 255 Q CB 0.014 28.850 28.738 0.163 0.000 0.998 255 Q HN 0.513 nan 8.270 nan 0.000 0.518 256 Y N -1.416 119.007 120.300 0.206 0.000 2.511 256 Y HA 0.041 4.592 4.550 0.002 0.000 0.279 256 Y C 0.082 175.891 175.900 -0.152 0.000 1.157 256 Y CA -0.153 57.938 58.100 -0.015 0.000 1.300 256 Y CB 0.324 38.695 38.460 -0.148 0.000 1.052 256 Y HN -0.008 nan 8.280 nan 0.000 0.529 257 Y N -0.242 120.265 120.300 0.345 0.000 2.387 257 Y HA 0.509 5.060 4.550 0.002 0.000 0.336 257 Y C 0.425 176.626 175.900 0.501 0.000 1.067 257 Y CA -1.530 56.813 58.100 0.405 0.000 1.114 257 Y CB 1.538 40.191 38.460 0.322 0.000 1.208 257 Y HN -0.204 nan 8.280 nan 0.000 0.458 258 T N -1.185 113.751 114.554 0.637 0.000 2.893 258 T HA 0.457 4.808 4.350 0.002 0.000 0.293 258 T C -0.963 173.833 174.700 0.160 0.000 1.027 258 T CA -0.848 61.467 62.100 0.358 0.000 0.988 258 T CB 1.052 70.023 68.868 0.172 0.000 1.043 258 T HN 0.824 nan 8.240 nan 0.000 0.461 259 c N 3.616 121.987 118.600 -0.382 0.000 2.350 259 c HA 0.720 5.291 4.570 0.002 0.000 0.348 259 c C -0.716 173.180 174.090 -0.324 0.000 1.260 259 c CA -0.203 55.674 56.329 -0.753 0.000 1.966 259 c CB -1.093 40.716 42.510 -1.169 0.000 2.380 259 c HN 1.015 nan 8.230 nan 0.000 0.535 260 H N 3.027 121.886 119.070 -0.352 0.000 2.505 260 H HA 0.569 5.126 4.556 0.002 0.000 0.338 260 H C -0.472 174.647 175.328 -0.348 0.000 1.057 260 H CA -0.411 55.443 56.048 -0.323 0.000 1.202 260 H CB 1.483 31.120 29.762 -0.209 0.000 1.466 260 H HN 0.481 nan 8.280 nan 0.000 0.499 261 V N 4.707 124.414 119.914 -0.345 0.000 2.378 261 V HA 0.262 4.383 4.120 0.002 0.000 0.288 261 V C -0.893 174.991 176.094 -0.351 0.000 1.016 261 V CA -0.811 61.337 62.300 -0.253 0.000 0.840 261 V CB 0.261 31.969 31.823 -0.192 0.000 0.994 261 V HN 0.676 nan 8.190 nan 0.000 0.431 262 Y N 3.839 124.117 120.300 -0.038 0.000 2.328 262 Y HA 0.724 5.275 4.550 0.002 0.000 0.337 262 Y C 0.038 175.945 175.900 0.012 0.000 0.966 262 Y CA -0.414 57.679 58.100 -0.011 0.000 1.136 262 Y CB 1.530 39.980 38.460 -0.016 0.000 1.170 262 Y HN 0.764 nan 8.280 nan 0.000 0.470 263 H N 1.137 120.220 119.070 0.022 0.000 3.012 263 H HA 0.186 4.743 4.556 0.001 0.000 0.367 263 H C 0.421 175.753 175.328 0.007 0.000 1.211 263 H CA -0.901 55.130 56.048 -0.029 0.000 1.139 263 H CB 1.790 31.500 29.762 -0.087 0.000 1.838 263 H HN 0.692 nan 8.280 nan 0.000 0.550 264 Q N 1.554 121.092 119.800 -0.436 0.000 2.224 264 Q HA -0.018 4.323 4.340 0.002 0.000 0.203 264 Q C 1.247 177.192 176.000 -0.091 0.000 0.970 264 Q CA 1.432 57.090 55.803 -0.242 0.000 0.865 264 Q CB -0.005 28.564 28.738 -0.281 0.000 0.922 264 Q HN 0.703 nan 8.270 nan 0.000 0.445 265 G N 1.218 110.029 108.800 0.018 0.000 2.744 265 G HA2 0.116 4.077 3.960 0.002 0.000 0.211 265 G HA3 0.116 4.077 3.960 0.002 0.000 0.211 265 G C 0.366 175.361 174.900 0.158 0.000 1.143 265 G CA -0.223 44.994 45.100 0.196 0.000 0.788 265 G HN 0.164 nan 8.290 nan 0.000 0.534 266 L N 1.640 122.944 121.223 0.135 0.000 2.257 266 L HA 0.266 4.607 4.340 0.002 0.000 0.290 266 L C -0.899 175.997 176.870 0.044 0.000 1.044 266 L CA -1.813 53.073 54.840 0.077 0.000 0.810 266 L CB 1.932 44.023 42.059 0.053 0.000 1.193 266 L HN -0.055 nan 8.230 nan 0.000 0.425 267 P HA -0.153 nan 4.420 nan 0.000 0.216 267 P C -0.212 177.098 177.300 0.017 0.000 1.150 267 P CA 1.217 64.330 63.100 0.023 0.000 0.837 267 P CB 0.208 31.919 31.700 0.018 0.000 0.786 268 E N -0.906 119.297 120.200 0.004 0.000 2.314 268 E HA 0.564 4.915 4.350 0.002 0.000 0.272 268 E C -3.091 173.479 176.600 -0.051 0.000 0.884 268 E CA -3.002 53.392 56.400 -0.010 0.000 0.753 268 E CB 0.965 30.656 29.700 -0.016 0.000 1.213 268 E HN -0.183 nan 8.360 nan 0.000 0.432 269 P HA -0.011 nan 4.420 nan 0.000 0.267 269 P C -0.629 176.524 177.300 -0.246 0.000 1.200 269 P CA -0.014 62.927 63.100 -0.265 0.000 0.772 269 P CB 0.433 31.819 31.700 -0.523 0.000 0.855 270 L N 2.121 123.189 121.223 -0.259 0.000 2.426 270 L HA 0.222 4.563 4.340 0.002 0.000 0.271 270 L C 0.635 177.324 176.870 -0.303 0.000 1.169 270 L CA 0.491 55.203 54.840 -0.214 0.000 0.836 270 L CB 0.269 42.232 42.059 -0.161 0.000 1.112 270 L HN 0.341 nan 8.230 nan 0.000 0.465 271 T N 4.911 119.309 114.554 -0.261 0.000 2.812 271 T HA 0.702 5.053 4.350 0.002 0.000 0.282 271 T C -0.488 174.095 174.700 -0.196 0.000 0.990 271 T CA -0.498 61.407 62.100 -0.326 0.000 0.960 271 T CB 1.219 69.906 68.868 -0.301 0.000 0.948 271 T HN 0.462 nan 8.240 nan 0.000 0.438 272 L N 1.107 122.218 121.223 -0.187 0.000 2.568 272 L HA 0.923 5.264 4.340 0.002 0.000 0.257 272 L C -1.017 175.854 176.870 0.002 0.000 1.024 272 L CA -1.606 53.191 54.840 -0.072 0.000 0.854 272 L CB 2.227 44.265 42.059 -0.035 0.000 1.460 272 L HN 0.648 nan 8.230 nan 0.000 0.409 273 R N -0.520 120.046 120.500 0.109 0.000 2.831 273 R HA 0.413 4.754 4.340 0.002 0.000 0.266 273 R C -1.453 175.052 176.300 0.342 0.000 1.051 273 R CA -0.883 55.383 56.100 0.276 0.000 0.943 273 R CB 1.183 31.635 30.300 0.253 0.000 1.228 273 R HN 0.856 nan 8.270 nan 0.000 0.467 274 W N 2.215 123.682 121.300 0.279 0.000 2.308 274 W HA 0.104 4.765 4.660 0.002 0.000 0.324 274 W C -1.287 175.322 176.519 0.150 0.000 1.387 274 W CA 0.513 57.995 57.345 0.228 0.000 1.250 274 W CB 0.861 30.472 29.460 0.252 0.000 1.257 274 W HN 0.495 nan 8.180 nan 0.000 0.554 275 E N 8.058 127.811 120.200 -0.745 0.000 2.191 275 E HA 0.319 4.670 4.350 0.002 0.000 0.263 275 E C -2.102 173.579 176.600 -1.533 0.000 0.881 275 E CA -2.086 53.771 56.400 -0.905 0.000 0.757 275 E CB 1.755 31.218 29.700 -0.394 0.000 1.147 275 E HN 0.283 nan 8.360 nan 0.000 0.414 276 P HA 0.168 nan 4.420 nan 0.000 0.269 276 P C -2.361 174.686 177.300 -0.420 0.000 1.215 276 P CA -1.109 61.540 63.100 -0.751 0.000 0.780 276 P CB -0.522 31.025 31.700 -0.255 0.000 0.898 277 P HA 0.079 nan 4.420 nan 0.000 0.266 277 P C -2.075 175.159 177.300 -0.110 0.000 1.186 277 P CA -0.248 62.780 63.100 -0.120 0.000 0.767 277 P CB -1.394 30.284 31.700 -0.037 0.000 0.820 278 P HA 0.226 nan 4.420 nan 0.000 0.261 278 P C -0.981 176.285 177.300 -0.057 0.000 1.173 278 P CA 1.333 64.388 63.100 -0.075 0.000 0.760 278 P CB 0.065 31.729 31.700 -0.059 0.000 0.783 279 S N 0.000 115.668 115.700 -0.054 0.000 2.498 279 S HA 0.000 4.471 4.470 0.002 0.000 0.327 279 S CA 0.000 nan 58.200 nan 0.000 1.107 279 S CB 0.000 nan 63.200 nan 0.000 0.593 279 S HN 0.000 nan 8.310 nan 0.000 0.517