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 1s7s_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPHSLRYFVT AVSRPGLGEP RYMEVGYVDD 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 TLRWEP 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 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.730 174.900 -0.283 0.000 0.946 1 G CA 0.000 45.020 45.100 -0.133 0.000 0.502 2 P HA 0.422 nan 4.420 nan 0.000 0.276 2 P C -1.174 175.783 177.300 -0.572 0.000 1.244 2 P CA 0.010 62.937 63.100 -0.288 0.000 0.801 2 P CB 1.224 32.844 31.700 -0.134 0.000 1.006 3 H N -0.732 118.354 119.070 0.028 0.000 2.894 3 H HA 0.489 5.044 4.556 -0.001 0.000 0.368 3 H C -0.170 175.202 175.328 0.073 0.000 1.181 3 H CA -0.523 55.553 56.048 0.046 0.000 1.146 3 H CB 2.231 32.013 29.762 0.033 0.000 1.839 3 H HN 0.498 nan 8.280 nan 0.000 0.557 4 S N 1.247 117.085 115.700 0.230 0.000 2.548 4 S HA 0.510 4.979 4.470 -0.001 0.000 0.286 4 S C -1.206 173.527 174.600 0.221 0.000 1.098 4 S CA -0.884 57.445 58.200 0.215 0.000 0.930 4 S CB 2.189 65.524 63.200 0.224 0.000 1.070 4 S HN 0.351 nan 8.310 nan 0.000 0.480 5 L N 2.086 123.439 121.223 0.216 0.000 2.325 5 L HA 0.710 5.049 4.340 -0.001 0.000 0.281 5 L C -0.628 176.378 176.870 0.228 0.000 1.004 5 L CA -0.317 54.661 54.840 0.229 0.000 0.823 5 L CB 1.159 43.391 42.059 0.290 0.000 1.236 5 L HN 0.903 nan 8.230 nan 0.000 0.415 6 R N 4.313 124.926 120.500 0.189 0.000 2.574 6 R HA 0.490 4.829 4.340 -0.001 0.000 0.288 6 R C -1.793 174.502 176.300 -0.007 0.000 1.004 6 R CA -0.653 55.535 56.100 0.146 0.000 0.895 6 R CB 2.063 32.439 30.300 0.126 0.000 1.191 6 R HN 0.518 nan 8.270 nan 0.000 0.444 7 Y N 2.131 122.508 120.300 0.129 0.000 2.335 7 Y HA 0.412 4.961 4.550 -0.001 0.000 0.338 7 Y C -0.470 175.373 175.900 -0.094 0.000 0.977 7 Y CA -0.599 57.596 58.100 0.157 0.000 1.114 7 Y CB 1.294 39.856 38.460 0.170 0.000 1.182 7 Y HN 0.399 nan 8.280 nan 0.000 0.463 8 F N 3.487 123.617 119.950 0.300 0.000 2.385 8 F HA 0.541 5.067 4.527 -0.001 0.000 0.360 8 F C -0.094 175.753 175.800 0.078 0.000 1.122 8 F CA -1.025 57.076 58.000 0.169 0.000 1.090 8 F CB 1.310 40.403 39.000 0.154 0.000 1.150 8 F HN 0.218 nan 8.300 nan 0.000 0.472 9 V N 1.977 121.954 119.914 0.106 0.000 2.604 9 V HA 0.840 4.959 4.120 -0.001 0.000 0.305 9 V C -0.771 175.210 176.094 -0.189 0.000 1.043 9 V CA -0.061 62.169 62.300 -0.116 0.000 0.888 9 V CB 1.976 33.678 31.823 -0.202 0.000 0.995 9 V HN 0.713 nan 8.190 nan 0.000 0.429 10 T N 5.206 119.588 114.554 -0.287 0.000 2.881 10 T HA 0.851 5.200 4.350 -0.001 0.000 0.290 10 T C -0.417 174.168 174.700 -0.192 0.000 1.000 10 T CA -0.010 61.980 62.100 -0.182 0.000 0.978 10 T CB 1.540 70.359 68.868 -0.082 0.000 0.997 10 T HN 1.445 nan 8.240 nan 0.000 0.443 11 A N 2.416 125.211 122.820 -0.041 0.000 2.343 11 A HA 0.807 5.127 4.320 -0.001 0.000 0.308 11 A C -0.928 176.738 177.584 0.137 0.000 1.092 11 A CA -0.690 51.433 52.037 0.143 0.000 0.751 11 A CB 1.109 20.283 19.000 0.289 0.000 1.203 11 A HN 0.691 nan 8.150 nan 0.000 0.452 12 V N 2.816 122.805 119.914 0.125 0.000 2.482 12 V HA 0.447 4.566 4.120 -0.001 0.000 0.295 12 V C 0.462 176.614 176.094 0.097 0.000 1.026 12 V CA -0.451 61.904 62.300 0.092 0.000 0.856 12 V CB 1.482 33.331 31.823 0.043 0.000 1.001 12 V HN 1.096 nan 8.190 nan 0.000 0.424 13 S N 4.779 120.545 115.700 0.109 0.000 2.603 13 S HA 0.672 5.142 4.470 -0.001 0.000 0.268 13 S C 0.098 174.729 174.600 0.052 0.000 1.317 13 S CA -0.740 57.519 58.200 0.098 0.000 1.012 13 S CB 0.757 64.040 63.200 0.138 0.000 0.926 13 S HN 0.922 nan 8.310 nan 0.000 0.539 14 R N -0.847 119.681 120.500 0.047 0.000 2.924 14 R HA 0.343 4.682 4.340 -0.001 0.000 0.233 14 R C -3.494 172.822 176.300 0.026 0.000 1.685 14 R CA -1.459 54.655 56.100 0.023 0.000 1.462 14 R CB -0.263 30.048 30.300 0.018 0.000 1.542 14 R HN 0.343 nan 8.270 nan 0.000 0.667 15 P HA 0.032 nan 4.420 nan 0.000 0.262 15 P C 0.963 178.275 177.300 0.020 0.000 1.182 15 P CA 1.670 64.789 63.100 0.032 0.000 0.761 15 P CB 0.900 32.623 31.700 0.037 0.000 0.795 16 G N 2.311 111.123 108.800 0.020 0.000 2.199 16 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.254 16 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.254 16 G C 0.402 175.309 174.900 0.013 0.000 0.982 16 G CA 0.074 45.183 45.100 0.015 0.000 0.632 16 G HN 0.510 nan 8.290 nan 0.000 0.529 17 L N 0.302 121.534 121.223 0.015 0.000 3.229 17 L HA 0.562 4.901 4.340 -0.001 0.000 0.286 17 L C 1.407 178.288 176.870 0.018 0.000 1.239 17 L CA 0.292 55.140 54.840 0.013 0.000 1.035 17 L CB 0.368 42.433 42.059 0.009 0.000 1.408 17 L HN 1.158 nan 8.230 nan 0.000 0.593 18 G N 0.328 109.142 108.800 0.023 0.000 2.482 18 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.214 18 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.214 18 G C -0.575 174.347 174.900 0.037 0.000 1.271 18 G CA -0.809 44.307 45.100 0.027 0.000 0.944 18 G HN 0.057 nan 8.290 nan 0.000 0.568 19 E N 1.422 121.648 120.200 0.043 0.000 2.392 19 E HA 0.420 4.769 4.350 -0.001 0.000 0.259 19 E C -1.975 174.667 176.600 0.071 0.000 1.108 19 E CA -1.224 55.209 56.400 0.056 0.000 0.916 19 E CB 0.140 29.876 29.700 0.059 0.000 0.989 19 E HN 0.268 nan 8.360 nan 0.000 0.432 20 P HA 0.012 nan 4.420 nan 0.000 0.268 20 P C -0.150 177.227 177.300 0.129 0.000 1.208 20 P CA 0.202 63.370 63.100 0.113 0.000 0.777 20 P CB 0.463 32.251 31.700 0.147 0.000 0.875 21 R N 2.187 122.755 120.500 0.112 0.000 2.389 21 R HA 0.253 4.592 4.340 -0.001 0.000 0.295 21 R C -1.137 175.274 176.300 0.185 0.000 1.075 21 R CA -0.189 55.979 56.100 0.114 0.000 1.005 21 R CB -0.001 30.328 30.300 0.049 0.000 0.987 21 R HN 0.477 nan 8.270 nan 0.000 0.452 22 Y N 5.144 125.496 120.300 0.087 0.000 2.391 22 Y HA 0.432 4.981 4.550 -0.001 0.000 0.341 22 Y C -1.157 174.838 175.900 0.160 0.000 0.965 22 Y CA -0.821 57.350 58.100 0.119 0.000 1.067 22 Y CB 1.487 40.062 38.460 0.192 0.000 1.199 22 Y HN 0.514 nan 8.280 nan 0.000 0.450 23 M N 5.283 124.528 119.600 -0.592 0.000 2.446 23 M HA 0.417 4.896 4.480 -0.001 0.000 0.294 23 M C -1.503 174.525 176.300 -0.453 0.000 1.158 23 M CA -0.616 54.475 55.300 -0.349 0.000 0.899 23 M CB 2.845 35.338 32.600 -0.178 0.000 1.687 23 M HN 0.603 nan 8.290 nan 0.000 0.455 24 E N 1.976 122.094 120.200 -0.138 0.000 2.210 24 E HA 0.631 4.980 4.350 -0.001 0.000 0.266 24 E C -1.419 175.214 176.600 0.055 0.000 0.883 24 E CA -0.833 55.570 56.400 0.004 0.000 0.761 24 E CB 3.098 32.894 29.700 0.160 0.000 1.156 24 E HN 0.317 nan 8.360 nan 0.000 0.412 25 V N 1.857 121.873 119.914 0.170 0.000 2.483 25 V HA 0.583 4.702 4.120 -0.001 0.000 0.297 25 V C 0.193 176.436 176.094 0.247 0.000 1.027 25 V CA -0.832 61.541 62.300 0.123 0.000 0.855 25 V CB 1.887 33.801 31.823 0.151 0.000 0.995 25 V HN 0.778 nan 8.190 nan 0.000 0.424 26 G N 3.125 111.898 108.800 -0.045 0.000 2.379 26 G HA2 0.672 4.631 3.960 -0.001 0.000 0.327 26 G HA3 0.672 4.631 3.960 -0.001 0.000 0.327 26 G C -1.664 173.241 174.900 0.007 0.000 1.145 26 G CA -0.309 44.673 45.100 -0.196 0.000 0.905 26 G HN 0.455 nan 8.290 nan 0.000 0.466 27 Y N 0.496 121.016 120.300 0.366 0.000 2.446 27 Y HA 0.503 5.052 4.550 -0.001 0.000 0.345 27 Y C -0.007 176.071 175.900 0.296 0.000 0.984 27 Y CA -0.902 57.477 58.100 0.467 0.000 1.058 27 Y CB 2.740 41.432 38.460 0.386 0.000 1.220 27 Y HN 0.345 nan 8.280 nan 0.000 0.455 28 V N 3.069 123.151 119.914 0.281 0.000 2.370 28 V HA 0.212 4.332 4.120 -0.001 0.000 0.283 28 V C -0.920 175.362 176.094 0.312 0.000 1.023 28 V CA -1.211 61.171 62.300 0.136 0.000 0.857 28 V CB 1.036 32.801 31.823 -0.097 0.000 0.985 28 V HN 0.845 nan 8.190 nan 0.000 0.443 29 D N 4.990 125.572 120.400 0.303 0.000 3.091 29 D HA -0.193 4.446 4.640 -0.001 0.000 0.215 29 D C 0.716 177.229 176.300 0.356 0.000 1.214 29 D CA 1.324 55.504 54.000 0.301 0.000 0.870 29 D CB -0.574 40.426 40.800 0.333 0.000 0.874 29 D HN 0.931 nan 8.370 nan 0.000 0.393 30 D N -2.733 117.872 120.400 0.341 0.000 2.880 30 D HA -0.217 4.423 4.640 -0.001 0.000 0.198 30 D C 0.574 177.322 176.300 0.746 0.000 1.059 30 D CA 1.978 56.230 54.000 0.422 0.000 1.019 30 D CB -1.665 39.247 40.800 0.186 0.000 1.112 30 D HN 0.638 nan 8.370 nan 0.000 0.424 31 T N -1.476 113.501 114.554 0.705 0.000 2.756 31 T HA 0.441 4.791 4.350 -0.001 0.000 0.290 31 T C -0.083 174.864 174.700 0.412 0.000 0.985 31 T CA -0.714 61.728 62.100 0.569 0.000 0.955 31 T CB 2.477 71.628 68.868 0.472 0.000 0.930 31 T HN 0.123 nan 8.240 nan 0.000 0.451 32 E N 2.811 123.063 120.200 0.086 0.000 2.465 32 E HA 0.154 4.503 4.350 -0.001 0.000 0.260 32 E C -0.197 176.378 176.600 -0.042 0.000 0.980 32 E CA -0.120 56.054 56.400 -0.376 0.000 0.927 32 E CB 0.240 29.698 29.700 -0.403 0.000 0.934 32 E HN 0.810 nan 8.360 nan 0.000 0.459 33 F N 3.756 123.536 119.950 -0.282 0.000 2.856 33 F HA 0.224 4.750 4.527 -0.001 0.000 0.338 33 F C -0.619 175.051 175.800 -0.216 0.000 1.005 33 F CA -0.210 57.615 58.000 -0.291 0.000 1.155 33 F CB 0.282 39.117 39.000 -0.274 0.000 1.010 33 F HN 0.130 nan 8.300 nan 0.000 0.587 34 V N -0.348 119.038 119.914 -0.879 0.000 3.114 34 V HA 0.758 4.877 4.120 -0.001 0.000 0.308 34 V C -1.053 174.768 176.094 -0.455 0.000 1.168 34 V CA -1.151 60.815 62.300 -0.556 0.000 1.015 34 V CB 1.902 33.458 31.823 -0.445 0.000 1.050 34 V HN 0.480 nan 8.190 nan 0.000 0.433 35 R N 1.523 121.746 120.500 -0.461 0.000 2.604 35 R HA 0.681 5.020 4.340 -0.001 0.000 0.270 35 R C -2.569 173.443 176.300 -0.480 0.000 1.052 35 R CA -0.547 55.307 56.100 -0.411 0.000 0.902 35 R CB 2.377 32.515 30.300 -0.271 0.000 1.233 35 R HN 0.900 nan 8.270 nan 0.000 0.455 36 F N 3.058 122.711 119.950 -0.495 0.000 2.529 36 F HA 0.458 4.984 4.527 -0.001 0.000 0.320 36 F C -1.319 174.398 175.800 -0.140 0.000 1.118 36 F CA -0.516 57.330 58.000 -0.256 0.000 0.915 36 F CB 1.827 40.785 39.000 -0.070 0.000 1.161 36 F HN 0.460 nan 8.300 nan 0.000 0.445 37 D N 2.855 122.837 120.400 -0.697 0.000 2.620 37 D HA 0.168 4.807 4.640 -0.001 0.000 0.252 37 D C 0.491 176.406 176.300 -0.640 0.000 1.207 37 D CA -0.099 53.614 54.000 -0.479 0.000 0.884 37 D CB 2.083 42.711 40.800 -0.287 0.000 1.262 37 D HN 0.537 nan 8.370 nan 0.000 0.552 38 S N 2.392 117.892 115.700 -0.333 0.000 2.447 38 S HA -0.137 4.333 4.470 -0.001 0.000 0.233 38 S C 0.994 175.531 174.600 -0.105 0.000 1.006 38 S CA 0.757 58.875 58.200 -0.138 0.000 0.957 38 S CB 0.121 63.439 63.200 0.196 0.000 0.773 38 S HN 0.354 nan 8.310 nan 0.000 0.507 39 D N 2.119 122.451 120.400 -0.113 0.000 2.347 39 D HA 0.393 5.032 4.640 -0.001 0.000 0.213 39 D C 0.970 177.207 176.300 -0.104 0.000 0.985 39 D CA 0.590 54.542 54.000 -0.080 0.000 0.879 39 D CB -0.217 40.548 40.800 -0.058 0.000 0.919 39 D HN 0.612 nan 8.370 nan 0.000 0.526 40 A N 1.046 123.769 122.820 -0.162 0.000 2.547 40 A HA -0.056 4.263 4.320 -0.001 0.000 0.233 40 A C 1.373 178.894 177.584 -0.105 0.000 1.067 40 A CA 0.105 52.053 52.037 -0.148 0.000 0.763 40 A CB 0.235 19.112 19.000 -0.206 0.000 1.007 40 A HN 0.200 nan 8.150 nan 0.000 0.506 41 E N 1.097 121.248 120.200 -0.082 0.000 2.058 41 E HA -0.187 4.162 4.350 -0.001 0.000 0.194 41 E C 0.663 177.234 176.600 -0.047 0.000 0.997 41 E CA 1.317 57.684 56.400 -0.055 0.000 0.801 41 E CB -0.074 29.597 29.700 -0.047 0.000 0.746 41 E HN 0.707 nan 8.360 nan 0.000 0.450 42 N N 1.398 120.065 118.700 -0.056 0.000 2.696 42 N HA 0.168 4.907 4.740 -0.001 0.000 0.246 42 N C -2.798 172.679 175.510 -0.055 0.000 1.057 42 N CA -1.765 51.263 53.050 -0.036 0.000 0.867 42 N CB 1.197 39.671 38.487 -0.023 0.000 1.141 42 N HN -0.169 nan 8.380 nan 0.000 0.517 43 P HA 0.191 nan 4.420 nan 0.000 0.276 43 P C -0.964 176.358 177.300 0.037 0.000 1.253 43 P CA 0.059 63.050 63.100 -0.181 0.000 0.766 43 P CB 0.494 32.047 31.700 -0.246 0.000 0.845 44 R N 1.535 122.057 120.500 0.038 0.000 2.739 44 R HA 0.463 4.802 4.340 -0.001 0.000 0.271 44 R C -1.136 175.395 176.300 0.385 0.000 1.010 44 R CA -1.053 55.226 56.100 0.299 0.000 0.897 44 R CB 0.489 30.894 30.300 0.174 0.000 1.236 44 R HN 0.086 nan 8.270 nan 0.000 0.466 45 Y N 1.247 121.795 120.300 0.415 0.000 2.610 45 Y HA 0.111 4.661 4.550 -0.001 0.000 0.332 45 Y C -0.022 176.033 175.900 0.258 0.000 1.201 45 Y CA 1.041 59.384 58.100 0.405 0.000 1.465 45 Y CB 0.856 39.581 38.460 0.441 0.000 1.283 45 Y HN 0.527 nan 8.280 nan 0.000 0.563 46 E N 6.006 126.227 120.200 0.035 0.000 2.317 46 E HA 0.318 4.667 4.350 -0.001 0.000 0.270 46 E C -2.679 173.738 176.600 -0.304 0.000 0.885 46 E CA -2.433 53.800 56.400 -0.278 0.000 0.760 46 E CB 1.993 31.539 29.700 -0.256 0.000 1.227 46 E HN 0.307 nan 8.360 nan 0.000 0.434 47 P HA 0.104 nan 4.420 nan 0.000 0.271 47 P C -0.223 176.920 177.300 -0.262 0.000 1.216 47 P CA -0.191 62.738 63.100 -0.285 0.000 0.776 47 P CB 1.026 32.510 31.700 -0.361 0.000 0.881 48 R N 0.959 121.312 120.500 -0.245 0.000 2.446 48 R HA 0.411 4.750 4.340 -0.001 0.000 0.254 48 R C 0.463 176.627 176.300 -0.226 0.000 0.918 48 R CA -0.142 55.820 56.100 -0.230 0.000 1.069 48 R CB 0.616 30.775 30.300 -0.234 0.000 1.194 48 R HN 0.513 nan 8.270 nan 0.000 0.534 49 A N 0.817 123.436 122.820 -0.335 0.000 2.374 49 A HA 0.508 4.827 4.320 -0.001 0.000 0.317 49 A C 0.823 178.112 177.584 -0.491 0.000 1.094 49 A CA -0.638 51.136 52.037 -0.439 0.000 0.765 49 A CB 1.718 20.277 19.000 -0.734 0.000 1.268 49 A HN -0.096 nan 8.150 nan 0.000 0.438 50 R N 1.342 121.671 120.500 -0.286 0.000 2.105 50 R HA -0.144 4.195 4.340 -0.001 0.000 0.239 50 R C 1.700 177.953 176.300 -0.079 0.000 1.135 50 R CA 2.097 58.118 56.100 -0.132 0.000 0.967 50 R CB -0.197 30.096 30.300 -0.011 0.000 0.861 50 R HN 0.989 nan 8.270 nan 0.000 0.442 51 W N -0.778 120.561 121.300 0.064 0.000 2.525 51 W HA -0.009 4.650 4.660 -0.001 0.000 0.259 51 W C 0.914 177.506 176.519 0.122 0.000 1.253 51 W CA 0.002 57.393 57.345 0.077 0.000 1.262 51 W CB -0.618 28.877 29.460 0.059 0.000 1.122 51 W HN -0.096 nan 8.180 nan 0.000 0.607 52 M N 2.265 121.733 119.600 -0.221 0.000 2.632 52 M HA -0.120 4.360 4.480 -0.001 0.000 0.256 52 M C 2.010 178.440 176.300 0.217 0.000 1.080 52 M CA 1.154 56.461 55.300 0.012 0.000 1.084 52 M CB -1.257 31.319 32.600 -0.040 0.000 1.439 52 M HN 0.322 nan 8.290 nan 0.000 0.509 53 E N -0.150 120.129 120.200 0.131 0.000 2.333 53 E HA -0.222 4.128 4.350 -0.001 0.000 0.198 53 E C 1.307 178.022 176.600 0.193 0.000 1.007 53 E CA 0.917 57.406 56.400 0.149 0.000 0.845 53 E CB -0.367 29.382 29.700 0.081 0.000 0.766 53 E HN 0.587 nan 8.360 nan 0.000 0.507 54 Q N 0.483 120.406 119.800 0.205 0.000 2.436 54 Q HA -0.001 4.338 4.340 -0.001 0.000 0.209 54 Q C -0.022 176.080 176.000 0.170 0.000 0.965 54 Q CA 0.438 56.352 55.803 0.185 0.000 0.910 54 Q CB 0.263 29.122 28.738 0.203 0.000 0.980 54 Q HN 0.270 nan 8.270 nan 0.000 0.491 55 E N 0.661 120.961 120.200 0.167 0.000 2.283 55 E HA 0.231 4.580 4.350 -0.001 0.000 0.278 55 E C 0.124 176.848 176.600 0.208 0.000 1.027 55 E CA -0.112 56.325 56.400 0.061 0.000 0.843 55 E CB 1.150 30.586 29.700 -0.440 0.000 1.062 55 E HN 0.182 nan 8.360 nan 0.000 0.401 56 G N 2.930 111.835 108.800 0.174 0.000 2.651 56 G HA2 0.114 4.074 3.960 -0.001 0.000 0.260 56 G HA3 0.114 4.074 3.960 -0.001 0.000 0.260 56 G C -1.321 173.747 174.900 0.279 0.000 1.216 56 G CA -0.838 44.390 45.100 0.214 0.000 0.913 56 G HN 0.319 nan 8.290 nan 0.000 0.535 57 P HA -0.118 nan 4.420 nan 0.000 0.220 57 P C 1.239 178.689 177.300 0.251 0.000 1.148 57 P CA 1.232 64.536 63.100 0.340 0.000 0.803 57 P CB 0.264 32.094 31.700 0.216 0.000 0.782 58 E N -0.676 119.621 120.200 0.161 0.000 2.085 58 E HA -0.242 4.108 4.350 -0.001 0.000 0.194 58 E C 2.121 178.741 176.600 0.034 0.000 0.994 58 E CA 0.903 57.360 56.400 0.095 0.000 0.801 58 E CB -0.741 29.009 29.700 0.084 0.000 0.743 58 E HN 0.137 nan 8.360 nan 0.000 0.453 59 Y N -0.444 119.764 120.300 -0.154 0.000 2.128 59 Y HA -0.263 4.286 4.550 -0.001 0.000 0.284 59 Y C 1.594 177.232 175.900 -0.436 0.000 1.154 59 Y CA 2.308 60.175 58.100 -0.389 0.000 1.149 59 Y CB -0.482 37.617 38.460 -0.601 0.000 0.976 59 Y HN 0.163 nan 8.280 nan 0.000 0.505 60 W N 0.147 121.601 121.300 0.256 0.000 2.388 60 W HA -0.087 4.572 4.660 -0.001 0.000 0.294 60 W C 2.422 178.968 176.519 0.045 0.000 1.212 60 W CA 1.106 58.558 57.345 0.179 0.000 1.271 60 W CB -0.443 29.140 29.460 0.205 0.000 1.126 60 W HN 0.081 nan 8.180 nan 0.000 0.535 61 E N 0.842 121.151 120.200 0.182 0.000 2.047 61 E HA -0.146 4.204 4.350 -0.001 0.000 0.191 61 E C 2.075 178.654 176.600 -0.036 0.000 0.987 61 E CA 1.410 57.864 56.400 0.090 0.000 0.799 61 E CB -0.096 29.651 29.700 0.077 0.000 0.752 61 E HN 0.122 nan 8.360 nan 0.000 0.449 62 R N 0.059 120.477 120.500 -0.137 0.000 2.075 62 R HA -0.070 4.269 4.340 -0.001 0.000 0.232 62 R C 2.150 178.234 176.300 -0.360 0.000 1.126 62 R CA 1.379 57.339 56.100 -0.233 0.000 0.963 62 R CB -0.143 29.992 30.300 -0.275 0.000 0.858 62 R HN 0.135 nan 8.270 nan 0.000 0.435 63 E N -0.005 119.867 120.200 -0.546 0.000 2.150 63 E HA -0.102 4.247 4.350 -0.001 0.000 0.193 63 E C 1.960 178.221 176.600 -0.565 0.000 0.985 63 E CA 1.227 57.153 56.400 -0.789 0.000 0.814 63 E CB -0.381 28.559 29.700 -1.265 0.000 0.752 63 E HN 0.255 nan 8.360 nan 0.000 0.466 64 T N 1.819 116.268 114.554 -0.174 0.000 2.708 64 T HA -0.144 4.205 4.350 -0.001 0.000 0.266 64 T C 1.751 176.399 174.700 -0.086 0.000 1.037 64 T CA 1.189 63.317 62.100 0.047 0.000 1.146 64 T CB -0.038 68.949 68.868 0.198 0.000 0.865 64 T HN 0.060 nan 8.240 nan 0.000 0.435 65 Q N 0.913 120.648 119.800 -0.108 0.000 2.084 65 Q HA -0.051 4.288 4.340 -0.001 0.000 0.202 65 Q C 2.274 178.166 176.000 -0.181 0.000 0.978 65 Q CA 1.323 57.056 55.803 -0.116 0.000 0.844 65 Q CB -0.394 28.286 28.738 -0.097 0.000 0.898 65 Q HN 0.539 nan 8.270 nan 0.000 0.426 66 K N 0.238 120.487 120.400 -0.252 0.000 2.057 66 K HA -0.062 4.257 4.320 -0.001 0.000 0.206 66 K C 1.978 178.414 176.600 -0.274 0.000 1.050 66 K CA 1.108 57.234 56.287 -0.269 0.000 0.935 66 K CB -0.040 32.258 32.500 -0.335 0.000 0.715 66 K HN 0.095 nan 8.250 nan 0.000 0.439 67 A N 1.730 124.342 122.820 -0.348 0.000 1.908 67 A HA -0.186 4.133 4.320 -0.001 0.000 0.218 67 A C 1.956 179.240 177.584 -0.500 0.000 1.181 67 A CA 1.805 53.578 52.037 -0.440 0.000 0.627 67 A CB -0.402 18.137 19.000 -0.769 0.000 0.818 67 A HN 0.356 nan 8.150 nan 0.000 0.445 68 K N -0.858 119.300 120.400 -0.402 0.000 2.097 68 K HA -0.089 4.230 4.320 -0.001 0.000 0.206 68 K C 2.112 178.605 176.600 -0.179 0.000 1.049 68 K CA 1.063 57.225 56.287 -0.208 0.000 0.933 68 K CB -0.410 32.052 32.500 -0.064 0.000 0.717 68 K HN 0.481 nan 8.250 nan 0.000 0.442 69 G N 1.395 110.089 108.800 -0.176 0.000 2.404 69 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.215 69 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.215 69 G C 1.319 176.112 174.900 -0.179 0.000 1.174 69 G CA 0.639 45.648 45.100 -0.152 0.000 0.780 69 G HN 0.179 nan 8.290 nan 0.000 0.537 70 N N 0.607 119.192 118.700 -0.191 0.000 2.104 70 N HA -0.113 4.627 4.740 -0.001 0.000 0.190 70 N C 2.036 177.350 175.510 -0.327 0.000 1.024 70 N CA 1.351 54.318 53.050 -0.140 0.000 0.853 70 N CB -0.434 38.071 38.487 0.030 0.000 1.008 70 N HN 0.626 nan 8.380 nan 0.000 0.424 71 E N 0.488 120.277 120.200 -0.686 0.000 2.070 71 E HA -0.227 4.122 4.350 -0.001 0.000 0.197 71 E C 1.477 177.904 176.600 -0.289 0.000 1.004 71 E CA 1.120 57.019 56.400 -0.834 0.000 0.805 71 E CB 0.131 29.595 29.700 -0.393 0.000 0.744 71 E HN 0.238 nan 8.360 nan 0.000 0.451 72 Q N 0.232 119.922 119.800 -0.184 0.000 2.124 72 Q HA -0.081 4.258 4.340 -0.001 0.000 0.202 72 Q C 2.385 178.318 176.000 -0.112 0.000 0.977 72 Q CA 1.197 56.938 55.803 -0.104 0.000 0.850 72 Q CB -0.342 28.345 28.738 -0.084 0.000 0.901 72 Q HN 0.190 nan 8.270 nan 0.000 0.429 73 S N 0.426 116.026 115.700 -0.167 0.000 2.359 73 S HA -0.093 4.377 4.470 -0.001 0.000 0.224 73 S C 1.643 176.069 174.600 -0.289 0.000 1.035 73 S CA 1.045 59.097 58.200 -0.248 0.000 1.018 73 S CB -0.279 62.701 63.200 -0.366 0.000 0.876 73 S HN 0.306 nan 8.310 nan 0.000 0.448 74 F N 1.631 121.526 119.950 -0.092 0.000 2.293 74 F HA 0.056 4.582 4.527 -0.001 0.000 0.300 74 F C 2.425 178.224 175.800 -0.003 0.000 1.086 74 F CA 0.671 58.668 58.000 -0.004 0.000 1.375 74 F CB -0.275 38.768 39.000 0.072 0.000 1.045 74 F HN 0.036 nan 8.300 nan 0.000 0.516 75 R N -0.070 120.489 120.500 0.098 0.000 2.073 75 R HA -0.138 4.201 4.340 -0.001 0.000 0.234 75 R C 2.210 178.519 176.300 0.015 0.000 1.134 75 R CA 1.655 57.794 56.100 0.065 0.000 0.952 75 R CB -0.973 29.343 30.300 0.027 0.000 0.850 75 R HN 0.167 nan 8.270 nan 0.000 0.433 76 V N 1.736 121.630 119.914 -0.034 0.000 2.287 76 V HA -0.260 3.859 4.120 -0.001 0.000 0.248 76 V C 1.703 177.735 176.094 -0.102 0.000 1.053 76 V CA 1.989 64.248 62.300 -0.070 0.000 1.027 76 V CB -0.494 31.276 31.823 -0.088 0.000 0.646 76 V HN 0.270 nan 8.190 nan 0.000 0.447 77 D N 0.047 120.381 120.400 -0.111 0.000 2.123 77 D HA -0.153 4.486 4.640 -0.001 0.000 0.196 77 D C 2.143 178.356 176.300 -0.145 0.000 0.992 77 D CA 1.260 55.168 54.000 -0.153 0.000 0.833 77 D CB -0.321 40.419 40.800 -0.100 0.000 0.954 77 D HN 0.344 nan 8.370 nan 0.000 0.455 78 L N 0.319 121.535 121.223 -0.013 0.000 2.042 78 L HA -0.164 4.176 4.340 -0.001 0.000 0.210 78 L C 2.666 179.508 176.870 -0.047 0.000 1.076 78 L CA 1.137 55.994 54.840 0.029 0.000 0.749 78 L CB -0.280 41.860 42.059 0.134 0.000 0.893 78 L HN -0.024 nan 8.230 nan 0.000 0.432 79 R N -0.576 119.889 120.500 -0.059 0.000 2.075 79 R HA -0.146 4.194 4.340 -0.001 0.000 0.232 79 R C 2.238 178.432 176.300 -0.176 0.000 1.126 79 R CA 1.897 57.949 56.100 -0.079 0.000 0.963 79 R CB -0.252 30.015 30.300 -0.055 0.000 0.858 79 R HN 0.284 nan 8.270 nan 0.000 0.435 80 T N 1.560 115.951 114.554 -0.271 0.000 2.684 80 T HA -0.148 4.202 4.350 -0.001 0.000 0.267 80 T C 1.659 175.903 174.700 -0.760 0.000 1.036 80 T CA 1.247 63.051 62.100 -0.494 0.000 1.148 80 T CB -0.148 68.395 68.868 -0.542 0.000 0.863 80 T HN 0.076 nan 8.240 nan 0.000 0.436 81 L N 0.640 121.469 121.223 -0.657 0.000 2.141 81 L HA 0.067 4.407 4.340 -0.001 0.000 0.209 81 L C 2.298 179.046 176.870 -0.204 0.000 1.094 81 L CA 1.138 55.635 54.840 -0.571 0.000 0.763 81 L CB -0.863 40.714 42.059 -0.804 0.000 0.908 81 L HN 0.273 nan 8.230 nan 0.000 0.437 82 L N -1.090 120.035 121.223 -0.162 0.000 2.042 82 L HA -0.211 4.128 4.340 -0.001 0.000 0.210 82 L C 2.461 179.330 176.870 -0.001 0.000 1.076 82 L CA 1.566 56.375 54.840 -0.051 0.000 0.749 82 L CB -1.171 40.865 42.059 -0.038 0.000 0.893 82 L HN 0.436 nan 8.230 nan 0.000 0.432 83 G N -1.429 107.338 108.800 -0.055 0.000 2.402 83 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.216 83 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.216 83 G C 1.330 176.286 174.900 0.093 0.000 1.162 83 G CA 0.248 45.352 45.100 0.007 0.000 0.777 83 G HN 0.202 nan 8.290 nan 0.000 0.539 84 Y N -0.101 120.124 120.300 -0.124 0.000 2.224 84 Y HA -0.035 4.514 4.550 -0.001 0.000 0.289 84 Y C 2.161 177.878 175.900 -0.305 0.000 1.146 84 Y CA 0.141 58.086 58.100 -0.258 0.000 1.182 84 Y CB -0.801 37.417 38.460 -0.403 0.000 0.983 84 Y HN 0.316 nan 8.280 nan 0.000 0.524 85 Y N -0.153 120.219 120.300 0.119 0.000 2.457 85 Y HA 0.102 4.651 4.550 -0.001 0.000 0.263 85 Y C 0.327 176.267 175.900 0.066 0.000 1.164 85 Y CA -0.256 57.902 58.100 0.096 0.000 1.274 85 Y CB -0.775 37.761 38.460 0.128 0.000 1.097 85 Y HN 0.164 nan 8.280 nan 0.000 0.523 86 N N 0.683 119.476 118.700 0.154 0.000 2.725 86 N HA -0.238 4.501 4.740 -0.001 0.000 0.251 86 N C -0.724 174.852 175.510 0.111 0.000 1.031 86 N CA 0.358 53.470 53.050 0.104 0.000 0.720 86 N CB -1.191 37.344 38.487 0.080 0.000 0.930 86 N HN 0.482 nan 8.380 nan 0.000 0.543 87 Q N 0.084 119.951 119.800 0.112 0.000 2.215 87 Q HA 0.552 4.892 4.340 -0.001 0.000 0.256 87 Q C 0.270 176.325 176.000 0.092 0.000 0.972 87 Q CA -0.821 55.046 55.803 0.106 0.000 0.889 87 Q CB 1.297 30.080 28.738 0.076 0.000 1.281 87 Q HN 0.416 nan 8.270 nan 0.000 0.456 88 S N 0.396 116.162 115.700 0.109 0.000 2.614 88 S HA 0.171 4.640 4.470 -0.001 0.000 0.265 88 S C 0.652 175.318 174.600 0.110 0.000 1.303 88 S CA -0.620 57.635 58.200 0.091 0.000 1.000 88 S CB 0.874 64.121 63.200 0.078 0.000 0.935 88 S HN 0.542 nan 8.310 nan 0.000 0.551 89 K N 0.887 121.335 120.400 0.080 0.000 2.442 89 K HA -0.027 4.292 4.320 -0.001 0.000 0.198 89 K C 1.837 178.487 176.600 0.084 0.000 1.042 89 K CA 0.964 57.300 56.287 0.081 0.000 0.958 89 K CB -0.662 31.869 32.500 0.053 0.000 0.766 89 K HN 0.854 nan 8.250 nan 0.000 0.474 90 G N 0.989 109.834 108.800 0.075 0.000 2.712 90 G HA2 -0.001 3.958 3.960 -0.001 0.000 0.212 90 G HA3 -0.001 3.958 3.960 -0.001 0.000 0.212 90 G C 0.587 175.506 174.900 0.033 0.000 1.142 90 G CA 0.134 45.263 45.100 0.048 0.000 0.789 90 G HN 0.265 nan 8.290 nan 0.000 0.535 91 G N -0.256 108.576 108.800 0.054 0.000 2.410 91 G HA2 0.423 4.383 3.960 -0.001 0.000 0.330 91 G HA3 0.423 4.383 3.960 -0.001 0.000 0.330 91 G C -0.390 174.417 174.900 -0.155 0.000 1.142 91 G CA -0.160 44.901 45.100 -0.065 0.000 0.902 91 G HN 0.152 nan 8.290 nan 0.000 0.491 92 S N 0.443 115.983 115.700 -0.266 0.000 2.523 92 S HA 0.416 4.886 4.470 -0.001 0.000 0.275 92 S C -0.264 173.998 174.600 -0.562 0.000 1.281 92 S CA -0.609 57.445 58.200 -0.243 0.000 1.050 92 S CB 0.020 63.135 63.200 -0.142 0.000 0.937 92 S HN 0.566 nan 8.310 nan 0.000 0.492 93 H N 2.050 121.108 119.070 -0.020 0.000 2.834 93 H HA 0.481 5.037 4.556 -0.001 0.000 0.369 93 H C -0.706 174.605 175.328 -0.029 0.000 1.174 93 H CA -0.680 55.316 56.048 -0.087 0.000 1.165 93 H CB 1.911 31.643 29.762 -0.051 0.000 1.820 93 H HN 0.500 nan 8.280 nan 0.000 0.558 94 T N 2.315 116.888 114.554 0.031 0.000 2.879 94 T HA 0.436 4.785 4.350 -0.001 0.000 0.290 94 T C 0.272 175.068 174.700 0.160 0.000 0.993 94 T CA -0.552 61.588 62.100 0.066 0.000 0.975 94 T CB 0.994 69.860 68.868 -0.004 0.000 0.981 94 T HN 0.284 nan 8.240 nan 0.000 0.439 95 I N 2.994 123.701 120.570 0.228 0.000 2.412 95 I HA 0.430 4.599 4.170 -0.001 0.000 0.296 95 I C 0.006 176.209 176.117 0.144 0.000 0.987 95 I CA -0.730 60.736 61.300 0.276 0.000 1.180 95 I CB 1.779 40.010 38.000 0.384 0.000 1.340 95 I HN 0.429 nan 8.210 nan 0.000 0.455 96 Q N 4.561 124.457 119.800 0.160 0.000 2.375 96 Q HA 0.735 5.075 4.340 -0.001 0.000 0.271 96 Q C -1.522 174.517 176.000 0.064 0.000 1.074 96 Q CA -0.788 55.066 55.803 0.084 0.000 0.808 96 Q CB 3.457 32.264 28.738 0.114 0.000 1.327 96 Q HN 0.377 nan 8.270 nan 0.000 0.441 97 V N 2.436 122.327 119.914 -0.038 0.000 2.760 97 V HA 0.555 4.674 4.120 -0.001 0.000 0.309 97 V C -0.985 175.077 176.094 -0.053 0.000 1.077 97 V CA -0.774 61.440 62.300 -0.143 0.000 0.910 97 V CB 2.147 33.771 31.823 -0.332 0.000 1.008 97 V HN 0.733 nan 8.190 nan 0.000 0.424 98 I N 2.832 123.383 120.570 -0.031 0.000 2.465 98 I HA 0.777 4.946 4.170 -0.001 0.000 0.291 98 I C -0.496 175.677 176.117 0.094 0.000 1.014 98 I CA 0.150 61.405 61.300 -0.074 0.000 1.093 98 I CB 1.827 39.729 38.000 -0.162 0.000 1.267 98 I HN 0.726 nan 8.210 nan 0.000 0.431 99 S N 4.683 120.461 115.700 0.129 0.000 2.548 99 S HA 0.979 5.449 4.470 -0.001 0.000 0.276 99 S C -0.518 174.205 174.600 0.206 0.000 1.129 99 S CA 0.271 58.584 58.200 0.189 0.000 0.931 99 S CB 1.602 64.882 63.200 0.134 0.000 1.068 99 S HN 1.203 nan 8.310 nan 0.000 0.480 100 G N 1.470 110.226 108.800 -0.073 0.000 2.351 100 G HA2 0.404 4.364 3.960 -0.001 0.000 0.279 100 G HA3 0.404 4.364 3.960 -0.001 0.000 0.279 100 G C -0.849 173.652 174.900 -0.664 0.000 1.297 100 G CA 0.075 45.097 45.100 -0.130 0.000 0.886 100 G HN 1.893 nan 8.290 nan 0.000 0.493 101 c N -1.683 116.716 118.600 -0.334 0.000 3.173 101 c HA 0.936 5.506 4.570 -0.001 0.000 0.310 101 c C -0.827 173.271 174.090 0.013 0.000 1.306 101 c CA -1.012 55.173 56.329 -0.241 0.000 1.426 101 c CB 1.341 43.772 42.510 -0.131 0.000 1.800 101 c HN 0.999 nan 8.230 nan 0.000 0.470 102 E N 0.710 120.953 120.200 0.072 0.000 2.248 102 E HA 0.664 5.013 4.350 -0.001 0.000 0.267 102 E C -0.713 175.928 176.600 0.069 0.000 0.877 102 E CA -0.677 55.795 56.400 0.120 0.000 0.759 102 E CB 2.477 32.270 29.700 0.156 0.000 1.182 102 E HN 0.874 nan 8.360 nan 0.000 0.418 103 V N -0.826 119.130 119.914 0.070 0.000 2.960 103 V HA 0.857 4.976 4.120 -0.001 0.000 0.315 103 V C 0.436 176.555 176.094 0.041 0.000 1.087 103 V CA -0.733 61.596 62.300 0.048 0.000 0.982 103 V CB 1.525 33.376 31.823 0.046 0.000 1.039 103 V HN 0.707 nan 8.190 nan 0.000 0.437 104 G N 1.106 109.920 108.800 0.023 0.000 2.588 104 G HA2 0.387 4.346 3.960 -0.001 0.000 0.278 104 G HA3 0.387 4.346 3.960 -0.001 0.000 0.278 104 G C 1.038 175.956 174.900 0.031 0.000 1.307 104 G CA 0.097 45.201 45.100 0.007 0.000 1.016 104 G HN 1.531 nan 8.290 nan 0.000 0.503 105 S N -0.469 115.241 115.700 0.017 0.000 2.419 105 S HA -0.172 4.297 4.470 -0.001 0.000 0.235 105 S C 1.459 176.080 174.600 0.035 0.000 1.019 105 S CA 1.689 59.915 58.200 0.044 0.000 0.982 105 S CB -0.205 63.006 63.200 0.018 0.000 0.789 105 S HN 0.692 nan 8.310 nan 0.000 0.490 106 D N 0.542 120.952 120.400 0.015 0.000 2.328 106 D HA 0.248 4.888 4.640 -0.001 0.000 0.226 106 D C 1.368 177.666 176.300 -0.003 0.000 1.066 106 D CA 0.531 54.533 54.000 0.003 0.000 0.861 106 D CB -0.703 40.095 40.800 -0.004 0.000 0.912 106 D HN 0.554 nan 8.370 nan 0.000 0.521 107 G N 0.205 109.010 108.800 0.009 0.000 2.179 107 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.260 107 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.260 107 G C 0.272 175.165 174.900 -0.011 0.000 0.977 107 G CA -0.057 45.040 45.100 -0.005 0.000 0.641 107 G HN 0.462 nan 8.290 nan 0.000 0.533 108 R N -0.505 119.992 120.500 -0.006 0.000 2.457 108 R HA 0.549 4.889 4.340 -0.001 0.000 0.284 108 R C 0.286 176.583 176.300 -0.005 0.000 1.024 108 R CA -1.015 55.078 56.100 -0.012 0.000 1.025 108 R CB 1.210 31.503 30.300 -0.012 0.000 1.063 108 R HN 0.183 nan 8.270 nan 0.000 0.493 109 L N 3.146 124.362 121.223 -0.011 0.000 2.628 109 L HA -0.124 4.215 4.340 -0.001 0.000 0.274 109 L C 0.398 177.270 176.870 0.004 0.000 1.209 109 L CA 0.632 55.467 54.840 -0.007 0.000 0.930 109 L CB 0.358 42.406 42.059 -0.020 0.000 1.183 109 L HN 0.602 nan 8.230 nan 0.000 0.492 110 L N 4.504 125.737 121.223 0.017 0.000 2.362 110 L HA 0.358 4.697 4.340 -0.001 0.000 0.204 110 L C 0.773 177.667 176.870 0.040 0.000 1.060 110 L CA 0.841 55.696 54.840 0.025 0.000 0.827 110 L CB -0.457 41.620 42.059 0.030 0.000 1.027 110 L HN 0.705 nan 8.230 nan 0.000 0.474 111 R N -1.524 119.011 120.500 0.060 0.000 2.594 111 R HA 0.545 4.884 4.340 -0.001 0.000 0.265 111 R C -0.955 175.386 176.300 0.068 0.000 1.070 111 R CA -0.264 55.896 56.100 0.099 0.000 0.909 111 R CB 1.761 32.165 30.300 0.174 0.000 1.243 111 R HN 0.131 nan 8.270 nan 0.000 0.455 112 G N 2.010 110.836 108.800 0.044 0.000 2.481 112 G HA2 0.681 4.641 3.960 -0.001 0.000 0.315 112 G HA3 0.681 4.641 3.960 -0.001 0.000 0.315 112 G C -1.775 173.127 174.900 0.004 0.000 1.231 112 G CA -0.502 44.535 45.100 -0.104 0.000 0.968 112 G HN 0.508 nan 8.290 nan 0.000 0.482 113 Y N -1.759 118.604 120.300 0.105 0.000 2.581 113 Y HA 0.783 5.332 4.550 -0.001 0.000 0.337 113 Y C -0.773 175.219 175.900 0.154 0.000 1.108 113 Y CA -1.535 56.633 58.100 0.113 0.000 1.033 113 Y CB 1.925 40.440 38.460 0.091 0.000 1.318 113 Y HN 0.625 nan 8.280 nan 0.000 0.459 114 Q N 1.722 121.748 119.800 0.376 0.000 2.371 114 Q HA 0.440 4.779 4.340 -0.001 0.000 0.244 114 Q C -2.189 174.083 176.000 0.454 0.000 0.882 114 Q CA -0.387 55.632 55.803 0.361 0.000 0.866 114 Q CB 1.687 30.641 28.738 0.360 0.000 1.399 114 Q HN 0.828 nan 8.270 nan 0.000 0.432 115 Q N 2.641 122.656 119.800 0.358 0.000 2.323 115 Q HA 0.493 4.832 4.340 -0.001 0.000 0.271 115 Q C -1.524 174.691 176.000 0.360 0.000 1.048 115 Q CA -0.733 55.310 55.803 0.401 0.000 0.792 115 Q CB 2.183 31.082 28.738 0.268 0.000 1.280 115 Q HN 0.492 nan 8.270 nan 0.000 0.441 116 Y N 0.273 120.782 120.300 0.350 0.000 2.468 116 Y HA 0.777 5.326 4.550 -0.001 0.000 0.342 116 Y C -0.148 175.955 175.900 0.339 0.000 1.021 116 Y CA -0.947 57.364 58.100 0.352 0.000 1.079 116 Y CB 2.065 40.779 38.460 0.423 0.000 1.226 116 Y HN 0.691 nan 8.280 nan 0.000 0.460 117 A N 1.887 124.972 122.820 0.442 0.000 2.413 117 A HA 0.719 5.038 4.320 -0.001 0.000 0.307 117 A C -2.343 175.461 177.584 0.368 0.000 1.087 117 A CA -0.708 51.553 52.037 0.373 0.000 0.750 117 A CB 1.187 20.334 19.000 0.246 0.000 1.296 117 A HN 0.639 nan 8.150 nan 0.000 0.423 118 Y N 0.982 121.385 120.300 0.171 0.000 2.350 118 Y HA 0.425 4.974 4.550 -0.001 0.000 0.338 118 Y C -0.235 175.692 175.900 0.046 0.000 0.961 118 Y CA -0.927 57.209 58.100 0.060 0.000 1.100 118 Y CB 1.205 39.654 38.460 -0.020 0.000 1.179 118 Y HN 0.896 nan 8.280 nan 0.000 0.454 119 D N 4.254 124.457 120.400 -0.328 0.000 2.751 119 D HA -0.190 4.449 4.640 -0.001 0.000 0.233 119 D C 1.112 177.351 176.300 -0.103 0.000 1.149 119 D CA 2.019 55.839 54.000 -0.300 0.000 0.682 119 D CB -1.190 39.325 40.800 -0.476 0.000 1.068 119 D HN 1.249 nan 8.370 nan 0.000 0.429 120 G N -2.169 106.625 108.800 -0.010 0.000 2.157 120 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.239 120 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.239 120 G C 0.365 175.304 174.900 0.064 0.000 0.982 120 G CA 0.179 45.296 45.100 0.028 0.000 0.650 120 G HN 0.600 nan 8.290 nan 0.000 0.527 121 C N 0.767 120.127 119.300 0.100 0.000 2.507 121 C HA 0.604 5.063 4.460 -0.001 0.000 0.319 121 C C 0.194 175.310 174.990 0.211 0.000 1.208 121 C CA -1.141 57.956 59.018 0.131 0.000 1.619 121 C CB 1.420 29.230 27.740 0.117 0.000 2.230 121 C HN 0.468 nan 8.230 nan 0.000 0.492 122 D N 0.701 121.218 120.400 0.195 0.000 2.648 122 D HA -0.013 4.626 4.640 -0.001 0.000 0.229 122 D C -0.072 176.408 176.300 0.300 0.000 1.119 122 D CA 0.864 55.003 54.000 0.231 0.000 0.850 122 D CB 0.336 41.235 40.800 0.164 0.000 1.169 122 D HN 0.696 nan 8.370 nan 0.000 0.489 123 Y N 2.574 123.001 120.300 0.212 0.000 3.059 123 Y HA 0.421 4.970 4.550 -0.001 0.000 0.212 123 Y C 0.090 176.058 175.900 0.113 0.000 0.947 123 Y CA -0.071 58.141 58.100 0.187 0.000 1.571 123 Y CB 0.539 39.139 38.460 0.234 0.000 1.432 123 Y HN 0.433 nan 8.280 nan 0.000 0.450 124 I N 0.606 121.329 120.570 0.256 0.000 2.894 124 I HA 0.693 4.862 4.170 -0.001 0.000 0.302 124 I C -1.806 174.569 176.117 0.431 0.000 1.188 124 I CA -1.072 60.319 61.300 0.152 0.000 1.014 124 I CB 2.176 40.106 38.000 -0.118 0.000 1.242 124 I HN 0.228 nan 8.210 nan 0.000 0.430 125 A N 5.466 128.565 122.820 0.465 0.000 2.549 125 A HA 0.646 4.965 4.320 -0.001 0.000 0.297 125 A C -1.772 176.177 177.584 0.608 0.000 1.061 125 A CA -0.532 51.827 52.037 0.536 0.000 0.690 125 A CB 1.629 20.836 19.000 0.346 0.000 1.287 125 A HN 0.632 nan 8.150 nan 0.000 0.402 126 L N 1.942 123.472 121.223 0.511 0.000 2.410 126 L HA 0.264 4.603 4.340 -0.001 0.000 0.273 126 L C 0.115 177.023 176.870 0.065 0.000 1.152 126 L CA 0.058 54.941 54.840 0.072 0.000 0.855 126 L CB 0.134 42.153 42.059 -0.068 0.000 1.129 126 L HN 0.713 nan 8.230 nan 0.000 0.463 127 N N 2.959 121.637 118.700 -0.037 0.000 2.424 127 N HA 0.045 4.784 4.740 -0.001 0.000 0.257 127 N C 0.802 176.310 175.510 -0.005 0.000 1.250 127 N CA -0.432 52.621 53.050 0.006 0.000 0.946 127 N CB 0.636 39.117 38.487 -0.011 0.000 1.175 127 N HN 0.557 nan 8.380 nan 0.000 0.477 128 E N 0.624 120.838 120.200 0.024 0.000 2.160 128 E HA -0.193 4.156 4.350 -0.001 0.000 0.195 128 E C 0.889 177.490 176.600 0.001 0.000 0.991 128 E CA 1.006 57.424 56.400 0.030 0.000 0.810 128 E CB -0.225 29.497 29.700 0.036 0.000 0.742 128 E HN 0.630 nan 8.360 nan 0.000 0.466 129 D N 0.788 121.176 120.400 -0.020 0.000 2.309 129 D HA -0.204 4.435 4.640 -0.001 0.000 0.212 129 D C 1.149 177.412 176.300 -0.062 0.000 0.968 129 D CA 0.377 54.355 54.000 -0.035 0.000 0.882 129 D CB -0.450 40.327 40.800 -0.037 0.000 0.918 129 D HN 0.239 nan 8.370 nan 0.000 0.503 130 L N -2.043 119.124 121.223 -0.093 0.000 4.232 130 L HA -0.290 4.050 4.340 -0.001 0.000 0.415 130 L C 1.046 177.808 176.870 -0.180 0.000 1.168 130 L CA 0.960 55.721 54.840 -0.132 0.000 0.966 130 L CB -1.982 40.034 42.059 -0.072 0.000 2.052 130 L HN 0.168 nan 8.230 nan 0.000 0.887 131 K N -0.903 119.376 120.400 -0.203 0.000 2.511 131 K HA 0.189 4.508 4.320 -0.001 0.000 0.206 131 K C 0.824 177.266 176.600 -0.264 0.000 1.333 131 K CA 0.981 57.159 56.287 -0.182 0.000 0.957 131 K CB 1.205 33.652 32.500 -0.089 0.000 1.172 131 K HN 0.514 nan 8.250 nan 0.000 0.547 132 T N -2.201 112.155 114.554 -0.330 0.000 2.865 132 T HA 0.559 4.908 4.350 -0.001 0.000 0.294 132 T C -1.472 172.981 174.700 -0.411 0.000 1.119 132 T CA -0.901 61.015 62.100 -0.307 0.000 1.007 132 T CB 1.239 70.074 68.868 -0.056 0.000 1.225 132 T HN 0.097 nan 8.240 nan 0.000 0.515 133 W N 0.351 121.714 121.300 0.105 0.000 2.689 133 W HA 0.596 5.255 4.660 -0.001 0.000 0.340 133 W C -0.393 176.162 176.519 0.061 0.000 1.060 133 W CA -0.784 56.629 57.345 0.114 0.000 1.218 133 W CB 1.996 31.538 29.460 0.137 0.000 1.410 133 W HN 0.709 nan 8.180 nan 0.000 0.528 134 T N 1.809 116.553 114.554 0.315 0.000 2.797 134 T HA 0.700 5.050 4.350 -0.001 0.000 0.279 134 T C -0.395 174.369 174.700 0.107 0.000 0.991 134 T CA -0.621 61.581 62.100 0.170 0.000 0.979 134 T CB 1.325 70.267 68.868 0.125 0.000 0.943 134 T HN 0.517 nan 8.240 nan 0.000 0.444 135 A N 1.670 124.486 122.820 -0.007 0.000 2.303 135 A HA 0.757 5.077 4.320 -0.001 0.000 0.320 135 A C 1.182 178.697 177.584 -0.114 0.000 1.192 135 A CA -0.720 51.228 52.037 -0.149 0.000 0.821 135 A CB 0.701 19.543 19.000 -0.263 0.000 1.188 135 A HN 0.995 nan 8.150 nan 0.000 0.492 136 A N 2.026 124.775 122.820 -0.118 0.000 2.123 136 A HA 0.369 4.689 4.320 -0.001 0.000 0.214 136 A C 0.626 178.184 177.584 -0.043 0.000 1.152 136 A CA 1.609 53.627 52.037 -0.032 0.000 0.728 136 A CB -0.317 18.707 19.000 0.040 0.000 0.814 136 A HN 0.979 nan 8.150 nan 0.000 0.464 137 D N -4.399 115.928 120.400 -0.121 0.000 2.768 137 D HA 0.274 4.914 4.640 -0.001 0.000 0.327 137 D C 0.306 176.485 176.300 -0.203 0.000 1.302 137 D CA -0.626 53.318 54.000 -0.093 0.000 0.897 137 D CB -0.135 40.683 40.800 0.031 0.000 1.420 137 D HN -0.114 nan 8.370 nan 0.000 0.494 138 M N -0.044 119.446 119.600 -0.183 0.000 2.419 138 M HA 0.142 4.621 4.480 -0.001 0.000 0.264 138 M C 1.840 177.912 176.300 -0.379 0.000 1.082 138 M CA 1.213 56.364 55.300 -0.249 0.000 1.119 138 M CB -0.164 32.328 32.600 -0.181 0.000 1.398 138 M HN 0.610 nan 8.290 nan 0.000 0.453 139 A N 0.631 123.200 122.820 -0.420 0.000 1.858 139 A HA -0.078 4.241 4.320 -0.001 0.000 0.216 139 A C 2.318 179.583 177.584 -0.532 0.000 1.190 139 A CA 1.926 53.639 52.037 -0.540 0.000 0.617 139 A CB -0.991 17.603 19.000 -0.676 0.000 0.827 139 A HN 0.467 nan 8.150 nan 0.000 0.443 140 A N -0.907 121.495 122.820 -0.696 0.000 2.024 140 A HA -0.044 4.275 4.320 -0.001 0.000 0.220 140 A C 2.048 179.205 177.584 -0.711 0.000 1.164 140 A CA 1.680 53.075 52.037 -1.069 0.000 0.643 140 A CB -0.545 17.680 19.000 -1.293 0.000 0.806 140 A HN 0.569 nan 8.150 nan 0.000 0.451 141 L N -0.178 120.694 121.223 -0.584 0.000 2.131 141 L HA -0.096 4.243 4.340 -0.001 0.000 0.210 141 L C 2.131 178.548 176.870 -0.755 0.000 1.092 141 L CA 1.471 55.936 54.840 -0.626 0.000 0.759 141 L CB -0.415 41.348 42.059 -0.494 0.000 0.903 141 L HN 0.459 nan 8.230 nan 0.000 0.435 142 I N -1.592 118.593 120.570 -0.641 0.000 2.202 142 I HA -0.281 3.888 4.170 -0.001 0.000 0.242 142 I C 2.193 178.007 176.117 -0.505 0.000 1.091 142 I CA 1.528 62.486 61.300 -0.570 0.000 1.368 142 I CB -0.688 36.804 38.000 -0.848 0.000 1.058 142 I HN 0.186 nan 8.210 nan 0.000 0.410 143 T N 0.657 114.866 114.554 -0.575 0.000 2.684 143 T HA -0.269 4.080 4.350 -0.001 0.000 0.267 143 T C 1.917 176.045 174.700 -0.953 0.000 1.036 143 T CA 1.710 63.346 62.100 -0.773 0.000 1.148 143 T CB -0.259 68.110 68.868 -0.831 0.000 0.863 143 T HN 0.290 nan 8.240 nan 0.000 0.436 144 K N 0.038 119.966 120.400 -0.787 0.000 2.044 144 K HA -0.245 4.075 4.320 -0.001 0.000 0.210 144 K C 2.242 178.709 176.600 -0.221 0.000 1.049 144 K CA 1.687 57.639 56.287 -0.559 0.000 0.927 144 K CB -0.173 32.089 32.500 -0.397 0.000 0.713 144 K HN 0.387 nan 8.250 nan 0.000 0.443 145 H N 0.642 119.575 119.070 -0.229 0.000 2.353 145 H HA -0.058 4.498 4.556 -0.001 0.000 0.300 145 H C 1.962 177.237 175.328 -0.089 0.000 1.090 145 H CA 1.455 57.430 56.048 -0.123 0.000 1.327 145 H CB -0.081 29.599 29.762 -0.136 0.000 1.383 145 H HN 0.273 nan 8.280 nan 0.000 0.508 146 K N -0.396 119.979 120.400 -0.042 0.000 2.026 146 K HA -0.164 4.155 4.320 -0.001 0.000 0.208 146 K C 2.141 178.845 176.600 0.173 0.000 1.048 146 K CA 1.224 57.518 56.287 0.011 0.000 0.929 146 K CB -0.098 32.364 32.500 -0.063 0.000 0.713 146 K HN 0.245 nan 8.250 nan 0.000 0.439 147 W N 1.889 123.114 121.300 -0.124 0.000 2.402 147 W HA -0.068 4.591 4.660 -0.001 0.000 0.286 147 W C 1.756 178.324 176.519 0.082 0.000 1.221 147 W CA 0.602 57.886 57.345 -0.102 0.000 1.257 147 W CB -0.635 28.564 29.460 -0.435 0.000 1.120 147 W HN 0.224 nan 8.180 nan 0.000 0.551 148 E N -0.477 119.917 120.200 0.323 0.000 2.072 148 E HA -0.203 4.147 4.350 -0.001 0.000 0.191 148 E C 2.118 178.830 176.600 0.187 0.000 0.985 148 E CA 1.040 57.615 56.400 0.293 0.000 0.801 148 E CB -0.182 29.674 29.700 0.260 0.000 0.750 148 E HN 0.084 nan 8.360 nan 0.000 0.452 149 Q N -0.417 119.467 119.800 0.141 0.000 2.230 149 Q HA 0.001 4.340 4.340 -0.001 0.000 0.202 149 Q C 1.687 177.741 176.000 0.090 0.000 0.963 149 Q CA 1.018 56.875 55.803 0.090 0.000 0.866 149 Q CB 0.174 28.946 28.738 0.056 0.000 0.931 149 Q HN 0.214 nan 8.270 nan 0.000 0.452 150 A N -0.644 122.247 122.820 0.119 0.000 2.238 150 A HA 0.382 4.702 4.320 -0.001 0.000 0.210 150 A C 1.276 178.912 177.584 0.087 0.000 1.179 150 A CA 0.713 52.806 52.037 0.093 0.000 0.827 150 A CB -0.023 19.038 19.000 0.101 0.000 0.856 150 A HN 0.327 nan 8.150 nan 0.000 0.488 151 G N 0.295 109.169 108.800 0.123 0.000 2.225 151 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.264 151 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.264 151 G C 0.558 175.527 174.900 0.115 0.000 1.060 151 G CA 0.899 46.069 45.100 0.116 0.000 0.833 151 G HN 0.553 nan 8.290 nan 0.000 0.498 152 E N 0.255 120.549 120.200 0.158 0.000 2.106 152 E HA 0.147 4.496 4.350 -0.001 0.000 0.192 152 E C 2.647 179.368 176.600 0.202 0.000 0.984 152 E CA 2.291 58.737 56.400 0.075 0.000 0.806 152 E CB -0.569 29.040 29.700 -0.153 0.000 0.750 152 E HN 0.999 nan 8.360 nan 0.000 0.458 153 A N 1.466 124.496 122.820 0.351 0.000 1.898 153 A HA -0.199 4.120 4.320 -0.001 0.000 0.216 153 A C 1.994 179.589 177.584 0.018 0.000 1.181 153 A CA 1.783 53.885 52.037 0.108 0.000 0.620 153 A CB -0.704 18.214 19.000 -0.138 0.000 0.819 153 A HN 0.462 nan 8.150 nan 0.000 0.442 154 E N 0.144 120.370 120.200 0.044 0.000 2.110 154 E HA -0.239 4.111 4.350 -0.001 0.000 0.193 154 E C 2.110 178.727 176.600 0.029 0.000 0.988 154 E CA 1.139 57.553 56.400 0.023 0.000 0.804 154 E CB -0.533 29.183 29.700 0.027 0.000 0.745 154 E HN 0.648 nan 8.360 nan 0.000 0.458 155 R N 0.686 121.207 120.500 0.035 0.000 2.083 155 R HA -0.048 4.292 4.340 -0.001 0.000 0.237 155 R C 2.641 178.971 176.300 0.050 0.000 1.137 155 R CA 1.168 57.284 56.100 0.027 0.000 0.951 155 R CB -0.278 30.019 30.300 -0.005 0.000 0.851 155 R HN 0.235 nan 8.270 nan 0.000 0.434 156 L N 0.435 121.689 121.223 0.051 0.000 2.056 156 L HA -0.185 4.155 4.340 -0.001 0.000 0.207 156 L C 2.769 179.708 176.870 0.116 0.000 1.078 156 L CA 1.361 56.255 54.840 0.089 0.000 0.749 156 L CB -0.318 41.794 42.059 0.087 0.000 0.901 156 L HN 0.253 nan 8.230 nan 0.000 0.433 157 R N -0.092 120.435 120.500 0.044 0.000 2.096 157 R HA -0.175 4.165 4.340 -0.001 0.000 0.235 157 R C 2.174 178.494 176.300 0.033 0.000 1.127 157 R CA 1.409 57.521 56.100 0.020 0.000 0.968 157 R CB -0.249 30.040 30.300 -0.018 0.000 0.861 157 R HN 0.407 nan 8.270 nan 0.000 0.440 158 A N 0.305 123.153 122.820 0.047 0.000 1.902 158 A HA -0.228 4.092 4.320 -0.001 0.000 0.217 158 A C 2.011 179.636 177.584 0.068 0.000 1.181 158 A CA 1.378 53.442 52.037 0.045 0.000 0.623 158 A CB -0.921 18.105 19.000 0.044 0.000 0.818 158 A HN 0.651 nan 8.150 nan 0.000 0.443 159 Y N 0.580 120.879 120.300 -0.002 0.000 2.128 159 Y HA -0.208 4.341 4.550 -0.001 0.000 0.284 159 Y C 1.919 177.829 175.900 0.017 0.000 1.154 159 Y CA 2.067 60.171 58.100 0.007 0.000 1.149 159 Y CB -0.387 38.069 38.460 -0.007 0.000 0.976 159 Y HN 0.212 nan 8.280 nan 0.000 0.505 160 L N 0.024 121.191 121.223 -0.093 0.000 2.056 160 L HA -0.182 4.157 4.340 -0.001 0.000 0.207 160 L C 2.284 179.048 176.870 -0.176 0.000 1.078 160 L CA 1.816 56.541 54.840 -0.193 0.000 0.749 160 L CB -0.494 41.550 42.059 -0.025 0.000 0.901 160 L HN 0.279 nan 8.230 nan 0.000 0.433 161 E N -0.535 119.606 120.200 -0.097 0.000 2.285 161 E HA -0.036 4.313 4.350 -0.001 0.000 0.194 161 E C 1.707 178.261 176.600 -0.077 0.000 0.997 161 E CA 0.630 56.987 56.400 -0.071 0.000 0.845 161 E CB 0.104 29.781 29.700 -0.039 0.000 0.782 161 E HN 0.547 nan 8.360 nan 0.000 0.491 162 G N 0.367 109.112 108.800 -0.092 0.000 2.601 162 G HA2 -0.073 3.886 3.960 -0.001 0.000 0.214 162 G HA3 -0.073 3.886 3.960 -0.001 0.000 0.214 162 G C 1.344 176.209 174.900 -0.059 0.000 2.067 162 G CA 0.350 45.417 45.100 -0.055 0.000 0.774 162 G HN 0.013 nan 8.290 nan 0.000 0.729 163 T N 0.462 114.995 114.554 -0.035 0.000 2.653 163 T HA -0.276 4.074 4.350 -0.001 0.000 0.268 163 T C 2.294 176.991 174.700 -0.004 0.000 1.035 163 T CA 1.790 63.938 62.100 0.078 0.000 1.154 163 T CB -0.685 68.236 68.868 0.088 0.000 0.862 163 T HN 0.368 nan 8.240 nan 0.000 0.441 164 c N 1.275 119.616 118.600 -0.432 0.000 2.436 164 c HA -0.029 4.541 4.570 -0.001 0.000 0.277 164 c C 2.965 177.016 174.090 -0.064 0.000 1.241 164 c CA 1.072 57.211 56.329 -0.317 0.000 1.721 164 c CB -1.324 40.840 42.510 -0.576 0.000 2.043 164 c HN 0.523 nan 8.230 nan 0.000 0.472 165 V N 0.569 120.421 119.914 -0.102 0.000 2.427 165 V HA -0.132 3.987 4.120 -0.001 0.000 0.248 165 V C 2.187 178.235 176.094 -0.076 0.000 1.051 165 V CA 2.597 64.861 62.300 -0.060 0.000 1.048 165 V CB -0.891 30.895 31.823 -0.062 0.000 0.666 165 V HN 0.672 nan 8.190 nan 0.000 0.456 166 E N -0.563 119.583 120.200 -0.091 0.000 2.077 166 E HA -0.200 4.149 4.350 -0.001 0.000 0.193 166 E C 1.836 178.198 176.600 -0.397 0.000 0.989 166 E CA 1.977 58.250 56.400 -0.212 0.000 0.800 166 E CB -0.293 29.287 29.700 -0.199 0.000 0.746 166 E HN 0.819 nan 8.360 nan 0.000 0.452 167 W N 0.572 121.741 121.300 -0.219 0.000 2.418 167 W HA -0.061 4.598 4.660 -0.001 0.000 0.292 167 W C 2.121 178.243 176.519 -0.663 0.000 1.213 167 W CA 0.169 57.245 57.345 -0.450 0.000 1.283 167 W CB -0.394 28.909 29.460 -0.262 0.000 1.119 167 W HN 0.120 nan 8.180 nan 0.000 0.542 168 L N 1.072 122.244 121.223 -0.086 0.000 2.083 168 L HA -0.114 4.225 4.340 -0.001 0.000 0.209 168 L C 2.255 179.061 176.870 -0.106 0.000 1.083 168 L CA 1.868 56.715 54.840 0.011 0.000 0.752 168 L CB -0.730 41.385 42.059 0.092 0.000 0.899 168 L HN -0.082 nan 8.230 nan 0.000 0.433 169 R N -0.774 119.627 120.500 -0.164 0.000 2.081 169 R HA -0.164 4.176 4.340 -0.001 0.000 0.235 169 R C 2.473 178.637 176.300 -0.228 0.000 1.131 169 R CA 1.667 57.661 56.100 -0.176 0.000 0.960 169 R CB -0.443 29.752 30.300 -0.174 0.000 0.856 169 R HN 0.392 nan 8.270 nan 0.000 0.436 170 R N 0.037 120.330 120.500 -0.345 0.000 2.075 170 R HA -0.167 4.172 4.340 -0.001 0.000 0.232 170 R C 1.718 177.922 176.300 -0.160 0.000 1.126 170 R CA 1.504 57.404 56.100 -0.334 0.000 0.963 170 R CB -0.206 29.756 30.300 -0.564 0.000 0.858 170 R HN 0.188 nan 8.270 nan 0.000 0.435 171 Y N 1.042 121.322 120.300 -0.033 0.000 2.181 171 Y HA -0.166 4.384 4.550 -0.001 0.000 0.288 171 Y C 2.181 177.815 175.900 -0.443 0.000 1.146 171 Y CA 0.939 58.985 58.100 -0.091 0.000 1.164 171 Y CB -0.703 37.739 38.460 -0.029 0.000 0.982 171 Y HN 0.041 nan 8.280 nan 0.000 0.515 172 L N -0.073 121.019 121.223 -0.219 0.000 2.083 172 L HA -0.221 4.118 4.340 -0.001 0.000 0.209 172 L C 2.554 179.242 176.870 -0.305 0.000 1.083 172 L CA 1.623 56.256 54.840 -0.345 0.000 0.752 172 L CB -0.501 41.365 42.059 -0.322 0.000 0.899 172 L HN 0.149 nan 8.230 nan 0.000 0.433 173 K N 0.255 120.526 120.400 -0.215 0.000 2.001 173 K HA -0.158 4.162 4.320 -0.001 0.000 0.208 173 K C 1.952 178.463 176.600 -0.148 0.000 1.048 173 K CA 1.558 57.747 56.287 -0.163 0.000 0.932 173 K CB 0.028 32.449 32.500 -0.132 0.000 0.715 173 K HN 0.218 nan 8.250 nan 0.000 0.437 174 N N 0.113 118.748 118.700 -0.108 0.000 2.166 174 N HA -0.089 4.650 4.740 -0.001 0.000 0.186 174 N C 1.475 176.913 175.510 -0.120 0.000 1.019 174 N CA 1.451 54.493 53.050 -0.013 0.000 0.856 174 N CB -0.365 38.229 38.487 0.179 0.000 0.993 174 N HN 0.378 nan 8.380 nan 0.000 0.426 175 G N 0.919 109.396 108.800 -0.538 0.000 3.371 175 G HA2 -0.084 3.875 3.960 -0.001 0.000 0.248 175 G HA3 -0.084 3.875 3.960 -0.001 0.000 0.248 175 G C 1.192 175.683 174.900 -0.683 0.000 1.161 175 G CA -0.187 44.219 45.100 -1.157 0.000 0.796 175 G HN 0.393 nan 8.290 nan 0.000 0.539 176 N N 1.622 120.098 118.700 -0.374 0.000 2.137 176 N HA -0.190 4.549 4.740 -0.001 0.000 0.190 176 N C 2.169 177.580 175.510 -0.165 0.000 1.017 176 N CA 1.516 54.416 53.050 -0.249 0.000 0.859 176 N CB -0.435 37.955 38.487 -0.163 0.000 1.002 176 N HN 0.174 nan 8.380 nan 0.000 0.428 177 A N 0.052 122.800 122.820 -0.120 0.000 2.019 177 A HA -0.048 4.271 4.320 -0.001 0.000 0.219 177 A C 2.249 179.800 177.584 -0.056 0.000 1.164 177 A CA 1.804 53.807 52.037 -0.056 0.000 0.644 177 A CB -0.683 18.308 19.000 -0.016 0.000 0.805 177 A HN 0.506 nan 8.150 nan 0.000 0.449 178 T N -0.522 113.969 114.554 -0.105 0.000 2.953 178 T HA 0.155 4.504 4.350 -0.001 0.000 0.247 178 T C 1.747 176.359 174.700 -0.145 0.000 1.029 178 T CA 0.874 62.918 62.100 -0.092 0.000 1.144 178 T CB -0.198 68.694 68.868 0.039 0.000 0.870 178 T HN 0.309 nan 8.240 nan 0.000 0.446 179 L N 0.695 121.807 121.223 -0.186 0.000 2.179 179 L HA 0.205 4.544 4.340 -0.001 0.000 0.208 179 L C 1.734 178.650 176.870 0.077 0.000 1.096 179 L CA 0.900 55.697 54.840 -0.071 0.000 0.779 179 L CB -0.234 41.661 42.059 -0.273 0.000 0.922 179 L HN 0.206 nan 8.230 nan 0.000 0.443 180 L N -0.048 121.175 121.223 0.000 0.000 2.667 180 L HA 0.136 4.475 4.340 -0.001 0.000 0.232 180 L C 1.174 178.113 176.870 0.115 0.000 1.138 180 L CA -0.240 54.643 54.840 0.071 0.000 0.921 180 L CB -0.302 41.752 42.059 -0.008 0.000 1.180 180 L HN 0.283 nan 8.230 nan 0.000 0.487 181 R N 0.141 120.715 120.500 0.123 0.000 2.637 181 R HA 0.326 4.665 4.340 -0.001 0.000 0.269 181 R C -0.802 175.659 176.300 0.268 0.000 1.089 181 R CA -0.111 56.075 56.100 0.142 0.000 1.177 181 R CB 0.618 30.964 30.300 0.078 0.000 1.091 181 R HN -0.182 nan 8.270 nan 0.000 0.540 182 T N 1.662 116.355 114.554 0.231 0.000 2.841 182 T HA 0.246 4.595 4.350 -0.001 0.000 0.285 182 T C -1.414 173.455 174.700 0.281 0.000 0.991 182 T CA -0.798 61.476 62.100 0.290 0.000 0.966 182 T CB 1.374 70.364 68.868 0.203 0.000 0.962 182 T HN 0.512 nan 8.240 nan 0.000 0.438 183 D N 2.092 122.714 120.400 0.370 0.000 2.344 183 D HA 0.376 5.016 4.640 -0.001 0.000 0.239 183 D C -0.191 176.289 176.300 0.301 0.000 1.064 183 D CA -0.339 53.835 54.000 0.289 0.000 0.829 183 D CB 1.643 42.606 40.800 0.272 0.000 1.129 183 D HN 0.302 nan 8.370 nan 0.000 0.506 184 S N 2.739 118.566 115.700 0.211 0.000 2.548 184 S HA 0.325 4.794 4.470 -0.001 0.000 0.277 184 S C -2.222 172.443 174.600 0.108 0.000 1.315 184 S CA -0.982 57.314 58.200 0.160 0.000 1.050 184 S CB 0.770 64.045 63.200 0.125 0.000 0.918 184 S HN 0.283 nan 8.310 nan 0.000 0.497 185 P HA 0.236 nan 4.420 nan 0.000 0.269 185 P C -0.918 176.436 177.300 0.091 0.000 1.209 185 P CA -0.311 62.839 63.100 0.083 0.000 0.776 185 P CB 0.374 31.984 31.700 -0.150 0.000 0.876 186 K N 1.463 121.951 120.400 0.147 0.000 2.274 186 K HA 0.721 5.040 4.320 -0.001 0.000 0.262 186 K C -0.405 176.299 176.600 0.173 0.000 0.961 186 K CA -0.611 55.754 56.287 0.129 0.000 0.833 186 K CB 1.783 34.357 32.500 0.123 0.000 1.102 186 K HN 0.440 nan 8.250 nan 0.000 0.436 187 A N 2.835 125.736 122.820 0.136 0.000 2.330 187 A HA 0.714 5.034 4.320 -0.001 0.000 0.329 187 A C -1.003 176.719 177.584 0.229 0.000 1.135 187 A CA -0.530 51.593 52.037 0.144 0.000 0.817 187 A CB 0.710 19.730 19.000 0.034 0.000 1.269 187 A HN 0.936 nan 8.150 nan 0.000 0.469 188 H N -1.753 117.424 119.070 0.179 0.000 3.014 188 H HA 0.671 5.227 4.556 -0.001 0.000 0.337 188 H C -2.269 173.241 175.328 0.304 0.000 1.320 188 H CA -0.845 55.311 56.048 0.181 0.000 1.128 188 H CB 0.826 30.662 29.762 0.124 0.000 1.862 188 H HN 0.503 nan 8.280 nan 0.000 0.536 189 V N 1.949 122.107 119.914 0.406 0.000 2.540 189 V HA 0.409 4.528 4.120 -0.001 0.000 0.302 189 V C 0.354 176.786 176.094 0.562 0.000 1.035 189 V CA -0.273 62.304 62.300 0.462 0.000 0.873 189 V CB 1.602 33.729 31.823 0.508 0.000 0.992 189 V HN 1.055 nan 8.190 nan 0.000 0.428 190 T N 0.482 115.312 114.554 0.459 0.000 2.949 190 T HA 0.632 4.981 4.350 -0.001 0.000 0.287 190 T C -0.766 173.917 174.700 -0.029 0.000 1.034 190 T CA -0.650 61.622 62.100 0.287 0.000 1.018 190 T CB 2.046 71.078 68.868 0.274 0.000 1.135 190 T HN 0.748 nan 8.240 nan 0.000 0.532 191 H N 0.406 119.158 119.070 -0.529 0.000 2.856 191 H HA 0.364 4.920 4.556 -0.001 0.000 0.355 191 H C -1.506 173.292 175.328 -0.883 0.000 1.079 191 H CA -0.527 55.036 56.048 -0.808 0.000 1.240 191 H CB 1.505 30.381 29.762 -1.477 0.000 1.701 191 H HN 0.779 nan 8.280 nan 0.000 0.527 192 H N 2.335 121.131 119.070 -0.457 0.000 2.856 192 H HA 0.150 4.706 4.556 -0.001 0.000 0.355 192 H C -0.045 175.070 175.328 -0.355 0.000 1.079 192 H CA -0.530 55.360 56.048 -0.264 0.000 1.240 192 H CB 2.109 31.763 29.762 -0.179 0.000 1.701 192 H HN 0.662 nan 8.280 nan 0.000 0.527 193 S N 3.448 119.096 115.700 -0.086 0.000 2.585 193 S HA 0.459 4.928 4.470 -0.001 0.000 0.273 193 S C 0.341 174.888 174.600 -0.088 0.000 1.339 193 S CA -0.577 57.560 58.200 -0.105 0.000 1.028 193 S CB 1.490 64.675 63.200 -0.025 0.000 0.906 193 S HN 0.561 nan 8.310 nan 0.000 0.528 194 R N 0.698 121.138 120.500 -0.100 0.000 2.930 194 R HA 0.602 4.941 4.340 -0.001 0.000 0.257 194 R C -2.785 173.480 176.300 -0.058 0.000 1.107 194 R CA -2.209 53.842 56.100 -0.082 0.000 0.999 194 R CB 0.693 30.933 30.300 -0.101 0.000 1.209 194 R HN 0.474 nan 8.270 nan 0.000 0.486 195 P HA 0.105 nan 4.420 nan 0.000 0.276 195 P C -0.648 176.629 177.300 -0.038 0.000 1.244 195 P CA -0.072 63.007 63.100 -0.035 0.000 0.801 195 P CB 0.582 32.265 31.700 -0.029 0.000 1.006 196 E N -0.034 120.149 120.200 -0.029 0.000 3.573 196 E HA -0.183 4.166 4.350 -0.001 0.000 0.322 196 E C -0.796 175.788 176.600 -0.028 0.000 0.836 196 E CA 0.276 56.660 56.400 -0.026 0.000 1.183 196 E CB -1.289 28.392 29.700 -0.030 0.000 1.595 196 E HN 0.603 nan 8.360 nan 0.000 0.408 197 D N -0.245 120.138 120.400 -0.028 0.000 2.699 197 D HA -0.178 4.461 4.640 -0.001 0.000 0.239 197 D C -0.193 176.081 176.300 -0.043 0.000 1.136 197 D CA 1.889 55.875 54.000 -0.024 0.000 0.668 197 D CB -0.747 40.049 40.800 -0.007 0.000 1.060 197 D HN 0.412 nan 8.370 nan 0.000 0.429 198 K N -1.171 119.186 120.400 -0.072 0.000 2.433 198 K HA 0.810 5.129 4.320 -0.001 0.000 0.252 198 K C -0.763 175.733 176.600 -0.172 0.000 1.015 198 K CA -0.897 55.321 56.287 -0.114 0.000 0.860 198 K CB 2.936 35.372 32.500 -0.108 0.000 1.359 198 K HN -0.109 nan 8.250 nan 0.000 0.452 199 V N 0.810 120.571 119.914 -0.255 0.000 2.891 199 V HA 0.260 4.380 4.120 -0.001 0.000 0.304 199 V C -1.197 174.638 176.094 -0.431 0.000 1.171 199 V CA -0.793 61.263 62.300 -0.407 0.000 0.943 199 V CB 2.459 33.972 31.823 -0.515 0.000 1.037 199 V HN 0.805 nan 8.190 nan 0.000 0.427 200 T N 6.242 120.543 114.554 -0.423 0.000 2.743 200 T HA 0.600 4.949 4.350 -0.001 0.000 0.293 200 T C -0.344 174.094 174.700 -0.436 0.000 0.945 200 T CA -0.135 61.753 62.100 -0.353 0.000 1.030 200 T CB 0.376 69.131 68.868 -0.189 0.000 0.912 200 T HN 0.342 nan 8.240 nan 0.000 0.483 201 L N 3.934 124.883 121.223 -0.457 0.000 2.296 201 L HA 0.587 4.926 4.340 -0.001 0.000 0.286 201 L C 0.398 177.196 176.870 -0.120 0.000 1.023 201 L CA -0.778 53.846 54.840 -0.360 0.000 0.812 201 L CB 1.453 43.141 42.059 -0.617 0.000 1.223 201 L HN 0.410 nan 8.230 nan 0.000 0.421 202 R N 2.722 123.294 120.500 0.121 0.000 2.393 202 R HA 0.410 4.749 4.340 -0.001 0.000 0.315 202 R C -1.277 175.225 176.300 0.338 0.000 0.952 202 R CA -0.438 55.762 56.100 0.167 0.000 0.842 202 R CB 1.642 31.856 30.300 -0.143 0.000 1.163 202 R HN 0.702 nan 8.270 nan 0.000 0.450 203 c N 6.622 125.469 118.600 0.410 0.000 2.285 203 c HA 0.522 5.091 4.570 -0.001 0.000 0.335 203 c C -0.855 173.254 174.090 0.031 0.000 1.267 203 c CA -0.638 55.788 56.329 0.161 0.000 1.762 203 c CB -0.638 41.774 42.510 -0.163 0.000 2.365 203 c HN 0.875 nan 8.230 nan 0.000 0.527 204 W N 4.249 125.506 121.300 -0.073 0.000 2.496 204 W HA 0.611 5.270 4.660 -0.001 0.000 0.327 204 W C 0.012 176.513 176.519 -0.030 0.000 1.086 204 W CA -0.403 56.901 57.345 -0.068 0.000 1.222 204 W CB 1.375 30.580 29.460 -0.425 0.000 1.304 204 W HN 0.891 nan 8.180 nan 0.000 0.547 205 A N 4.429 127.477 122.820 0.380 0.000 2.357 205 A HA 0.816 5.135 4.320 -0.001 0.000 0.295 205 A C -1.324 176.626 177.584 0.611 0.000 1.121 205 A CA -0.609 51.638 52.037 0.350 0.000 0.742 205 A CB 0.548 19.625 19.000 0.128 0.000 1.181 205 A HN 0.666 nan 8.150 nan 0.000 0.454 206 L N 1.283 122.791 121.223 0.475 0.000 2.319 206 L HA 0.738 5.077 4.340 -0.001 0.000 0.267 206 L C 1.280 178.312 176.870 0.269 0.000 1.011 206 L CA -0.389 54.653 54.840 0.335 0.000 0.818 206 L CB 1.782 43.986 42.059 0.242 0.000 1.316 206 L HN 1.209 nan 8.230 nan 0.000 0.432 207 G N 1.573 110.414 108.800 0.069 0.000 2.249 207 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.273 207 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.273 207 G C -0.302 174.667 174.900 0.116 0.000 1.036 207 G CA 0.626 45.757 45.100 0.051 0.000 0.824 207 G HN 0.549 nan 8.290 nan 0.000 0.504 208 F N -1.661 118.366 119.950 0.129 0.000 2.432 208 F HA 0.858 5.384 4.527 -0.001 0.000 0.329 208 F C -0.258 175.763 175.800 0.368 0.000 1.076 208 F CA -2.790 55.265 58.000 0.092 0.000 1.018 208 F CB 1.266 40.083 39.000 -0.305 0.000 1.201 208 F HN 0.121 nan 8.300 nan 0.000 0.489 209 Y N 2.944 123.542 120.300 0.497 0.000 2.442 209 Y HA 0.507 5.056 4.550 -0.001 0.000 0.330 209 Y C -2.890 173.308 175.900 0.497 0.000 1.100 209 Y CA -2.442 55.956 58.100 0.496 0.000 1.034 209 Y CB 2.402 41.071 38.460 0.348 0.000 1.285 209 Y HN 0.488 nan 8.280 nan 0.000 0.440 210 P HA 0.231 nan 4.420 nan 0.000 0.289 210 P C -0.047 177.174 177.300 -0.132 0.000 1.299 210 P CA 0.349 63.004 63.100 -0.741 0.000 0.766 210 P CB 0.803 32.138 31.700 -0.607 0.000 1.226 211 A N -0.844 121.663 122.820 -0.521 0.000 2.019 211 A HA -0.117 4.202 4.320 -0.001 0.000 0.219 211 A C 0.947 178.490 177.584 -0.069 0.000 1.164 211 A CA 1.212 52.903 52.037 -0.577 0.000 0.644 211 A CB -1.440 16.847 19.000 -1.188 0.000 0.805 211 A HN 0.566 nan 8.150 nan 0.000 0.449 212 D N -0.452 119.883 120.400 -0.109 0.000 2.450 212 D HA 0.400 5.040 4.640 -0.001 0.000 0.247 212 D C -0.459 175.848 176.300 0.011 0.000 1.162 212 D CA 0.602 54.558 54.000 -0.073 0.000 0.879 212 D CB 0.171 40.896 40.800 -0.125 0.000 1.163 212 D HN 0.308 nan 8.370 nan 0.000 0.472 213 I N 1.762 122.327 120.570 -0.009 0.000 2.984 213 I HA 0.347 4.516 4.170 -0.001 0.000 0.303 213 I C -1.289 174.808 176.117 -0.033 0.000 1.381 213 I CA -0.417 60.862 61.300 -0.035 0.000 0.988 213 I CB 2.265 40.082 38.000 -0.305 0.000 1.307 213 I HN 0.243 nan 8.210 nan 0.000 0.460 214 T N 5.953 120.516 114.554 0.016 0.000 2.881 214 T HA 0.589 4.938 4.350 -0.001 0.000 0.290 214 T C -0.976 173.790 174.700 0.110 0.000 1.000 214 T CA -0.437 61.696 62.100 0.055 0.000 0.978 214 T CB 1.414 70.306 68.868 0.041 0.000 0.997 214 T HN 0.275 nan 8.240 nan 0.000 0.443 215 L N 3.620 124.874 121.223 0.051 0.000 2.356 215 L HA 0.721 5.061 4.340 -0.001 0.000 0.277 215 L C 0.361 177.262 176.870 0.052 0.000 0.996 215 L CA -0.795 54.056 54.840 0.018 0.000 0.822 215 L CB 2.039 44.075 42.059 -0.038 0.000 1.256 215 L HN 0.795 nan 8.230 nan 0.000 0.413 216 T N -2.060 112.533 114.554 0.066 0.000 2.901 216 T HA 0.611 4.961 4.350 -0.001 0.000 0.293 216 T C -1.281 173.446 174.700 0.046 0.000 1.084 216 T CA -0.703 61.465 62.100 0.114 0.000 1.008 216 T CB 1.707 70.675 68.868 0.165 0.000 1.170 216 T HN 0.388 nan 8.240 nan 0.000 0.509 217 W N 0.573 121.978 121.300 0.175 0.000 2.666 217 W HA 0.624 5.283 4.660 -0.001 0.000 0.334 217 W C -0.000 176.644 176.519 0.209 0.000 1.051 217 W CA -0.603 56.874 57.345 0.220 0.000 1.224 217 W CB 2.075 31.651 29.460 0.193 0.000 1.405 217 W HN 0.675 nan 8.180 nan 0.000 0.513 218 Q N 2.369 122.492 119.800 0.538 0.000 2.394 218 Q HA 0.660 5.000 4.340 -0.001 0.000 0.273 218 Q C -1.671 174.498 176.000 0.281 0.000 1.089 218 Q CA -1.418 54.575 55.803 0.316 0.000 0.812 218 Q CB 3.032 31.880 28.738 0.184 0.000 1.353 218 Q HN 0.371 nan 8.270 nan 0.000 0.438 219 L N 1.958 123.246 121.223 0.109 0.000 2.409 219 L HA 0.410 4.750 4.340 -0.001 0.000 0.272 219 L C -0.796 176.043 176.870 -0.052 0.000 0.980 219 L CA 0.218 54.995 54.840 -0.105 0.000 0.826 219 L CB 1.383 43.291 42.059 -0.251 0.000 1.268 219 L HN 0.783 nan 8.230 nan 0.000 0.407 220 N N 3.937 122.606 118.700 -0.051 0.000 2.708 220 N HA -0.188 4.551 4.740 -0.001 0.000 0.249 220 N C 0.913 176.424 175.510 0.001 0.000 1.097 220 N CA 1.376 54.408 53.050 -0.030 0.000 0.710 220 N CB -0.921 37.528 38.487 -0.063 0.000 1.032 220 N HN 1.335 nan 8.380 nan 0.000 0.551 221 G N -1.312 107.504 108.800 0.026 0.000 2.184 221 G HA2 -0.349 3.610 3.960 -0.001 0.000 0.264 221 G HA3 -0.349 3.610 3.960 -0.001 0.000 0.264 221 G C -0.255 174.646 174.900 0.001 0.000 0.975 221 G CA 0.760 45.869 45.100 0.016 0.000 0.642 221 G HN 0.595 nan 8.290 nan 0.000 0.536 222 E N 0.882 121.089 120.200 0.012 0.000 2.216 222 E HA 0.542 4.892 4.350 -0.001 0.000 0.279 222 E C -0.036 176.591 176.600 0.045 0.000 0.997 222 E CA -0.659 55.751 56.400 0.017 0.000 0.817 222 E CB 1.360 31.070 29.700 0.017 0.000 1.096 222 E HN 0.498 nan 8.360 nan 0.000 0.393 223 E N 2.130 122.352 120.200 0.037 0.000 2.373 223 E HA 0.075 4.425 4.350 -0.001 0.000 0.267 223 E C -0.148 176.510 176.600 0.096 0.000 1.032 223 E CA -0.067 56.376 56.400 0.073 0.000 0.889 223 E CB 0.722 30.446 29.700 0.040 0.000 0.984 223 E HN 0.417 nan 8.360 nan 0.000 0.425 224 L N 4.256 125.571 121.223 0.152 0.000 3.064 224 L HA 0.163 4.503 4.340 -0.001 0.000 0.233 224 L C 0.944 177.884 176.870 0.117 0.000 1.333 224 L CA -0.186 54.737 54.840 0.139 0.000 1.140 224 L CB -0.392 41.780 42.059 0.189 0.000 1.519 224 L HN 0.590 nan 8.230 nan 0.000 0.493 225 I N -0.824 119.798 120.570 0.087 0.000 2.194 225 I HA -0.348 3.822 4.170 -0.001 0.000 0.246 225 I C 2.549 178.696 176.117 0.050 0.000 1.093 225 I CA 1.552 62.891 61.300 0.066 0.000 1.355 225 I CB -0.457 37.564 38.000 0.035 0.000 1.046 225 I HN 0.460 nan 8.210 nan 0.000 0.413 226 Q N 0.629 120.453 119.800 0.040 0.000 2.045 226 Q HA -0.271 4.068 4.340 -0.001 0.000 0.206 226 Q C 1.248 177.264 176.000 0.026 0.000 0.991 226 Q CA 2.293 58.112 55.803 0.027 0.000 0.851 226 Q CB -0.173 28.579 28.738 0.023 0.000 0.911 226 Q HN 0.620 nan 8.270 nan 0.000 0.418 227 D N -1.199 119.221 120.400 0.034 0.000 2.349 227 D HA 0.100 4.739 4.640 -0.001 0.000 0.214 227 D C -0.154 176.155 176.300 0.014 0.000 1.063 227 D CA 0.140 54.150 54.000 0.016 0.000 0.847 227 D CB 0.286 41.090 40.800 0.008 0.000 0.933 227 D HN 0.152 nan 8.370 nan 0.000 0.513 228 M N 1.073 120.702 119.600 0.048 0.000 2.233 228 M HA 0.150 4.629 4.480 -0.001 0.000 0.350 228 M C 0.341 176.673 176.300 0.055 0.000 1.176 228 M CA 0.011 55.356 55.300 0.076 0.000 1.150 228 M CB 1.223 33.911 32.600 0.148 0.000 1.530 228 M HN -0.057 nan 8.290 nan 0.000 0.459 229 E N 3.976 124.225 120.200 0.082 0.000 2.214 229 E HA 0.751 5.101 4.350 -0.001 0.000 0.274 229 E C -1.545 175.052 176.600 -0.004 0.000 0.977 229 E CA -0.779 55.659 56.400 0.063 0.000 0.827 229 E CB 1.354 31.139 29.700 0.142 0.000 1.130 229 E HN 0.660 nan 8.360 nan 0.000 0.394 230 L N 1.126 122.198 121.223 -0.253 0.000 2.491 230 L HA 0.763 5.103 4.340 -0.001 0.000 0.254 230 L C -1.248 175.153 176.870 -0.781 0.000 1.048 230 L CA -1.159 53.340 54.840 -0.568 0.000 0.855 230 L CB 1.540 43.439 42.059 -0.267 0.000 1.466 230 L HN 0.464 nan 8.230 nan 0.000 0.409 231 V N -2.010 117.316 119.914 -0.980 0.000 2.815 231 V HA 0.572 4.691 4.120 -0.001 0.000 0.314 231 V C -0.073 175.809 176.094 -0.353 0.000 1.064 231 V CA -0.704 61.214 62.300 -0.636 0.000 0.952 231 V CB 1.537 32.940 31.823 -0.699 0.000 1.020 231 V HN 0.916 nan 8.190 nan 0.000 0.439 232 E N 1.316 121.395 120.200 -0.202 0.000 2.415 232 E HA 0.176 4.525 4.350 -0.001 0.000 0.262 232 E C 0.047 176.614 176.600 -0.056 0.000 1.038 232 E CA -0.028 56.308 56.400 -0.107 0.000 0.921 232 E CB 0.412 30.071 29.700 -0.067 0.000 0.950 232 E HN 0.813 nan 8.360 nan 0.000 0.438 233 T N 3.199 117.756 114.554 0.005 0.000 2.934 233 T HA 0.065 4.415 4.350 -0.001 0.000 0.306 233 T C 0.235 175.028 174.700 0.154 0.000 1.042 233 T CA 0.371 62.539 62.100 0.113 0.000 1.145 233 T CB 0.083 69.025 68.868 0.124 0.000 0.982 233 T HN 0.454 nan 8.240 nan 0.000 0.544 234 R N 2.532 123.182 120.500 0.250 0.000 2.651 234 R HA 0.534 4.873 4.340 -0.001 0.000 0.278 234 R C -3.378 173.064 176.300 0.236 0.000 1.010 234 R CA -2.357 53.882 56.100 0.231 0.000 0.896 234 R CB 1.481 31.855 30.300 0.123 0.000 1.211 234 R HN 0.277 nan 8.270 nan 0.000 0.456 235 P HA 0.113 nan 4.420 nan 0.000 0.275 235 P C -0.376 176.824 177.300 -0.167 0.000 1.228 235 P CA -0.302 62.641 63.100 -0.262 0.000 0.786 235 P CB 1.563 33.156 31.700 -0.178 0.000 0.927 236 A N 1.565 124.240 122.820 -0.242 0.000 2.538 236 A HA 0.547 4.867 4.320 -0.001 0.000 0.269 236 A C 1.316 178.836 177.584 -0.106 0.000 1.231 236 A CA 0.397 52.362 52.037 -0.120 0.000 0.948 236 A CB -0.697 18.244 19.000 -0.098 0.000 1.110 236 A HN 0.680 nan 8.150 nan 0.000 0.529 237 G N 0.621 109.343 108.800 -0.130 0.000 2.213 237 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.226 237 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.226 237 G C 0.203 175.048 174.900 -0.092 0.000 0.992 237 G CA 0.623 45.668 45.100 -0.091 0.000 0.632 237 G HN 0.885 nan 8.290 nan 0.000 0.511 238 D N -0.873 119.460 120.400 -0.112 0.000 2.582 238 D HA 0.444 5.083 4.640 -0.001 0.000 0.246 238 D C 1.485 177.726 176.300 -0.097 0.000 1.334 238 D CA 0.641 54.589 54.000 -0.087 0.000 0.805 238 D CB -0.260 40.501 40.800 -0.065 0.000 1.087 238 D HN 1.579 nan 8.370 nan 0.000 0.499 239 G N 0.333 109.047 108.800 -0.143 0.000 2.175 239 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.244 239 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.244 239 G C 0.480 175.299 174.900 -0.135 0.000 0.982 239 G CA 0.518 45.542 45.100 -0.127 0.000 0.641 239 G HN 0.838 nan 8.290 nan 0.000 0.527 240 T N -1.786 112.639 114.554 -0.214 0.000 2.922 240 T HA 0.830 5.179 4.350 -0.001 0.000 0.281 240 T C -0.183 174.156 174.700 -0.601 0.000 1.005 240 T CA -0.820 61.181 62.100 -0.165 0.000 0.982 240 T CB 2.219 71.052 68.868 -0.058 0.000 1.158 240 T HN 0.403 nan 8.240 nan 0.000 0.566 241 F N 0.182 119.938 119.950 -0.324 0.000 2.611 241 F HA 0.644 5.171 4.527 -0.001 0.000 0.324 241 F C 0.058 175.303 175.800 -0.925 0.000 1.061 241 F CA -0.905 56.784 58.000 -0.518 0.000 0.954 241 F CB 2.389 41.109 39.000 -0.467 0.000 1.301 241 F HN 0.883 nan 8.300 nan 0.000 0.482 242 Q N 0.676 120.325 119.800 -0.253 0.000 2.501 242 Q HA 0.714 5.053 4.340 -0.001 0.000 0.288 242 Q C -1.864 174.346 176.000 0.349 0.000 1.051 242 Q CA -1.252 54.583 55.803 0.053 0.000 0.788 242 Q CB 3.513 32.389 28.738 0.231 0.000 1.469 242 Q HN 0.602 nan 8.270 nan 0.000 0.416 243 K N 0.876 121.560 120.400 0.474 0.000 2.562 243 K HA 0.472 4.791 4.320 -0.001 0.000 0.267 243 K C -1.912 174.789 176.600 0.167 0.000 0.938 243 K CA -0.617 55.817 56.287 0.245 0.000 0.840 243 K CB 1.861 34.510 32.500 0.249 0.000 1.390 243 K HN 0.832 nan 8.250 nan 0.000 0.428 244 W N 1.022 122.215 121.300 -0.177 0.000 2.975 244 W HA 0.845 5.504 4.660 -0.001 0.000 0.342 244 W C -1.885 174.519 176.519 -0.192 0.000 1.168 244 W CA -1.073 56.049 57.345 -0.372 0.000 1.141 244 W CB 1.400 30.232 29.460 -1.047 0.000 1.445 244 W HN 0.679 nan 8.180 nan 0.000 0.560 245 A N 2.047 125.071 122.820 0.339 0.000 2.488 245 A HA 0.674 4.993 4.320 -0.001 0.000 0.298 245 A C -0.892 177.083 177.584 0.652 0.000 1.044 245 A CA -0.418 51.840 52.037 0.368 0.000 0.693 245 A CB 1.495 20.622 19.000 0.211 0.000 1.272 245 A HN 0.919 nan 8.150 nan 0.000 0.402 246 S N 0.365 116.392 115.700 0.546 0.000 2.599 246 S HA 0.885 5.354 4.470 -0.001 0.000 0.294 246 S C -0.926 173.645 174.600 -0.050 0.000 1.094 246 S CA -0.689 57.673 58.200 0.270 0.000 0.931 246 S CB 1.674 64.977 63.200 0.171 0.000 1.093 246 S HN 2.007 nan 8.310 nan 0.000 0.488 247 V N 1.056 120.704 119.914 -0.443 0.000 2.971 247 V HA 0.670 4.789 4.120 -0.001 0.000 0.309 247 V C -1.397 174.406 176.094 -0.485 0.000 1.130 247 V CA -0.686 61.322 62.300 -0.488 0.000 0.964 247 V CB 2.214 33.592 31.823 -0.741 0.000 1.029 247 V HN 0.960 nan 8.190 nan 0.000 0.427 248 V N 6.312 126.017 119.914 -0.349 0.000 2.394 248 V HA 0.690 4.809 4.120 -0.001 0.000 0.282 248 V C -0.079 175.793 176.094 -0.370 0.000 1.031 248 V CA 0.018 62.126 62.300 -0.319 0.000 0.881 248 V CB 1.397 33.103 31.823 -0.194 0.000 0.982 248 V HN 0.962 nan 8.190 nan 0.000 0.451 249 V N 3.628 123.287 119.914 -0.426 0.000 3.078 249 V HA 0.780 4.899 4.120 -0.001 0.000 0.311 249 V C -2.970 172.985 176.094 -0.231 0.000 1.138 249 V CA -2.910 59.120 62.300 -0.451 0.000 1.007 249 V CB 2.405 33.654 31.823 -0.958 0.000 1.045 249 V HN 0.625 nan 8.190 nan 0.000 0.432 250 P HA 0.286 nan 4.420 nan 0.000 0.271 250 P C -0.367 176.933 177.300 -0.000 0.000 1.216 250 P CA -0.175 62.916 63.100 -0.015 0.000 0.771 250 P CB 0.499 32.235 31.700 0.060 0.000 0.864 251 L N 3.215 124.430 121.223 -0.013 0.000 2.525 251 L HA 0.269 4.609 4.340 -0.001 0.000 0.278 251 L C 1.439 178.350 176.870 0.068 0.000 1.218 251 L CA 2.014 56.863 54.840 0.015 0.000 0.878 251 L CB -0.910 41.154 42.059 0.007 0.000 1.127 251 L HN 0.792 nan 8.230 nan 0.000 0.492 252 G N 3.153 112.011 108.800 0.097 0.000 2.199 252 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.254 252 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.254 252 G C 0.810 175.805 174.900 0.157 0.000 0.982 252 G CA 0.527 45.697 45.100 0.117 0.000 0.632 252 G HN 0.641 nan 8.290 nan 0.000 0.529 253 K N -0.060 120.464 120.400 0.207 0.000 2.564 253 K HA 0.375 4.694 4.320 -0.001 0.000 0.205 253 K C 1.414 178.256 176.600 0.403 0.000 1.053 253 K CA 0.169 56.672 56.287 0.360 0.000 1.072 253 K CB 0.543 33.328 32.500 0.476 0.000 0.822 253 K HN 0.298 nan 8.250 nan 0.000 0.497 254 E N 0.842 121.195 120.200 0.254 0.000 2.085 254 E HA -0.235 4.115 4.350 -0.001 0.000 0.194 254 E C 1.231 178.031 176.600 0.332 0.000 0.994 254 E CA 1.409 57.977 56.400 0.280 0.000 0.801 254 E CB 0.026 29.890 29.700 0.273 0.000 0.743 254 E HN 0.256 nan 8.360 nan 0.000 0.453 255 Q N -0.609 119.270 119.800 0.131 0.000 2.439 255 Q HA -0.145 4.194 4.340 -0.001 0.000 0.211 255 Q C 0.854 176.815 176.000 -0.064 0.000 0.978 255 Q CA 1.047 56.844 55.803 -0.011 0.000 0.897 255 Q CB -0.325 28.296 28.738 -0.195 0.000 0.956 255 Q HN 0.451 nan 8.270 nan 0.000 0.483 256 Y N -1.495 118.924 120.300 0.198 0.000 2.482 256 Y HA 0.134 4.684 4.550 -0.001 0.000 0.270 256 Y C -0.158 175.705 175.900 -0.062 0.000 1.152 256 Y CA -0.513 57.596 58.100 0.016 0.000 1.292 256 Y CB 0.174 38.553 38.460 -0.135 0.000 1.070 256 Y HN 0.017 nan 8.280 nan 0.000 0.528 257 Y N 0.189 120.678 120.300 0.315 0.000 2.361 257 Y HA 0.491 5.041 4.550 -0.001 0.000 0.332 257 Y C 0.445 176.652 175.900 0.511 0.000 1.101 257 Y CA -1.569 56.762 58.100 0.385 0.000 1.137 257 Y CB 1.346 39.962 38.460 0.261 0.000 1.207 257 Y HN -0.181 nan 8.280 nan 0.000 0.463 258 T N -0.855 114.088 114.554 0.647 0.000 2.881 258 T HA 0.406 4.755 4.350 -0.001 0.000 0.290 258 T C -0.774 173.976 174.700 0.083 0.000 1.000 258 T CA -0.846 61.444 62.100 0.318 0.000 0.978 258 T CB 0.808 69.778 68.868 0.169 0.000 0.997 258 T HN 0.824 nan 8.240 nan 0.000 0.443 259 c N 4.585 122.870 118.600 -0.525 0.000 2.452 259 c HA 0.511 5.080 4.570 -0.001 0.000 0.379 259 c C -0.111 173.651 174.090 -0.547 0.000 1.275 259 c CA -0.236 55.557 56.329 -0.892 0.000 2.056 259 c CB -0.887 40.894 42.510 -1.215 0.000 2.506 259 c HN 0.978 nan 8.230 nan 0.000 0.560 260 H N 3.870 122.730 119.070 -0.349 0.000 2.529 260 H HA 0.516 5.071 4.556 -0.001 0.000 0.348 260 H C -0.883 174.224 175.328 -0.367 0.000 1.079 260 H CA -0.390 55.459 56.048 -0.332 0.000 1.198 260 H CB 1.881 31.506 29.762 -0.228 0.000 1.521 260 H HN 0.523 nan 8.280 nan 0.000 0.514 261 V N 4.798 124.480 119.914 -0.387 0.000 2.409 261 V HA 0.241 4.360 4.120 -0.001 0.000 0.291 261 V C -0.952 174.914 176.094 -0.380 0.000 1.020 261 V CA -0.809 61.321 62.300 -0.283 0.000 0.848 261 V CB 0.789 32.486 31.823 -0.210 0.000 0.990 261 V HN 0.602 nan 8.190 nan 0.000 0.430 262 Y N 3.571 123.849 120.300 -0.037 0.000 2.341 262 Y HA 0.799 5.349 4.550 -0.001 0.000 0.338 262 Y C -0.035 175.871 175.900 0.010 0.000 0.965 262 Y CA -0.536 57.557 58.100 -0.012 0.000 1.108 262 Y CB 1.833 40.280 38.460 -0.022 0.000 1.180 262 Y HN 0.830 nan 8.280 nan 0.000 0.458 263 H N 0.081 119.169 119.070 0.030 0.000 3.068 263 H HA 0.134 4.689 4.556 -0.001 0.000 0.342 263 H C 0.380 175.709 175.328 0.002 0.000 1.284 263 H CA -0.640 55.386 56.048 -0.037 0.000 1.181 263 H CB 1.694 31.382 29.762 -0.124 0.000 1.898 263 H HN 0.707 nan 8.280 nan 0.000 0.540 264 Q N 2.108 121.597 119.800 -0.518 0.000 2.173 264 Q HA -0.105 4.234 4.340 -0.001 0.000 0.208 264 Q C 1.082 177.068 176.000 -0.025 0.000 0.989 264 Q CA 2.034 57.676 55.803 -0.269 0.000 0.872 264 Q CB -0.319 28.206 28.738 -0.356 0.000 0.909 264 Q HN 0.802 nan 8.270 nan 0.000 0.420 265 G N -0.293 108.624 108.800 0.195 0.000 3.314 265 G HA2 0.255 4.214 3.960 -0.001 0.000 0.238 265 G HA3 0.255 4.214 3.960 -0.001 0.000 0.238 265 G C -0.081 174.924 174.900 0.175 0.000 1.184 265 G CA -0.321 44.922 45.100 0.238 0.000 0.806 265 G HN 0.159 nan 8.290 nan 0.000 0.536 266 L N 0.835 122.142 121.223 0.139 0.000 2.408 266 L HA 0.280 4.619 4.340 -0.001 0.000 0.257 266 L C -1.649 175.253 176.870 0.054 0.000 1.053 266 L CA -1.731 53.156 54.840 0.079 0.000 0.922 266 L CB 2.260 44.354 42.059 0.058 0.000 1.261 266 L HN -0.089 nan 8.230 nan 0.000 0.458 267 P HA -0.145 nan 4.420 nan 0.000 0.216 267 P C -0.129 177.190 177.300 0.031 0.000 1.153 267 P CA 1.352 64.474 63.100 0.035 0.000 0.858 267 P CB 0.360 32.078 31.700 0.031 0.000 0.789 268 E N -0.406 119.806 120.200 0.021 0.000 2.187 268 E HA 0.271 4.620 4.350 -0.001 0.000 0.268 268 E C -2.375 174.212 176.600 -0.021 0.000 0.896 268 E CA -2.674 53.733 56.400 0.011 0.000 0.766 268 E CB 1.221 30.924 29.700 0.006 0.000 1.142 268 E HN 0.084 nan 8.360 nan 0.000 0.408 269 P HA -0.027 nan 4.420 nan 0.000 0.268 269 P C -0.462 176.721 177.300 -0.194 0.000 1.208 269 P CA 0.137 63.123 63.100 -0.189 0.000 0.777 269 P CB 0.688 32.124 31.700 -0.441 0.000 0.875 270 L N 1.718 122.805 121.223 -0.227 0.000 2.380 270 L HA 0.254 4.593 4.340 -0.001 0.000 0.273 270 L C 0.864 177.542 176.870 -0.320 0.000 1.138 270 L CA 0.276 54.991 54.840 -0.209 0.000 0.832 270 L CB 0.225 42.184 42.059 -0.168 0.000 1.124 270 L HN 0.330 nan 8.230 nan 0.000 0.454 271 T N 4.768 119.141 114.554 -0.302 0.000 2.809 271 T HA 0.672 5.022 4.350 -0.001 0.000 0.284 271 T C -0.640 173.900 174.700 -0.266 0.000 0.992 271 T CA -0.515 61.318 62.100 -0.446 0.000 0.957 271 T CB 1.317 69.952 68.868 -0.388 0.000 0.942 271 T HN 0.251 nan 8.240 nan 0.000 0.439 272 L N 1.106 122.170 121.223 -0.265 0.000 2.403 272 L HA 0.810 5.149 4.340 -0.001 0.000 0.253 272 L C -0.442 176.402 176.870 -0.043 0.000 1.045 272 L CA -1.475 53.294 54.840 -0.119 0.000 0.845 272 L CB 0.968 42.986 42.059 -0.069 0.000 1.447 272 L HN 0.498 nan 8.230 nan 0.000 0.411 273 R N -0.897 119.649 120.500 0.076 0.000 2.836 273 R HA 0.428 4.768 4.340 -0.001 0.000 0.269 273 R C -1.704 174.778 176.300 0.304 0.000 1.010 273 R CA -0.641 55.598 56.100 0.233 0.000 0.930 273 R CB 1.924 32.331 30.300 0.180 0.000 1.218 273 R HN 0.703 nan 8.270 nan 0.000 0.473 274 W N 3.355 124.787 121.300 0.221 0.000 2.264 274 W HA -0.001 4.659 4.660 -0.001 0.000 0.331 274 W C -0.034 176.533 176.519 0.080 0.000 1.364 274 W CA 0.251 57.694 57.345 0.164 0.000 1.253 274 W CB 0.397 29.964 29.460 0.178 0.000 1.215 274 W HN 0.405 nan 8.180 nan 0.000 0.561 275 E N 8.929 128.769 120.200 -0.599 0.000 2.141 275 E HA 0.325 4.674 4.350 -0.001 0.000 0.259 275 E C -2.067 173.837 176.600 -1.161 0.000 0.883 275 E CA -1.867 54.141 56.400 -0.654 0.000 0.744 275 E CB 0.922 30.439 29.700 -0.304 0.000 1.150 275 E HN 0.210 nan 8.360 nan 0.000 0.420 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.412 63.100 -1.147 0.000 0.800 276 P CB 0.000 31.202 31.700 -0.830 0.000 0.726